data_18236 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18236 _Entry.Title ; Backbone and sidechain 13C, 15N, and 1H assignments of cruzain in complex with K777 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-02-01 _Entry.Accession_date 2012-02-01 _Entry.Last_release_date 2014-04-22 _Entry.Original_release_date 2014-04-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details '13C, 15N, 1H shifts; protein was uniformly 13C/15N/2H-labeled; ligand is unlabeled' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Gregory Lee . M. . 18236 2 Eamon Balouch . . . 18236 3 Charles Craik . S. . 18236 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Craik Lab, UC San Francisco' . 18236 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18236 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 632 18236 '15N chemical shifts' 182 18236 '1H chemical shifts' 205 18236 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-04-22 2012-02-01 original author . 18236 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2OZ2 'Related to x-ray crystal structure of cruzain-K777 complex; monomeric solution state.' 18236 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18236 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23181936 _Citation.Full_citation . _Citation.Title 'Mapping inhibitor binding modes on an active cysteine protease via nuclear magnetic resonance spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 50 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 10087 _Citation.Page_last 10098 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gregory Lee . M. . 18236 1 2 Eaman Balouch . . . 18236 1 3 David Goetz . H. . 18236 1 4 Ana Lazic . . . 18236 1 5 James McKerrow . H. . 18236 1 6 Charles Craik . S. . 18236 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'chemical shift assignments' 18236 1 'cysteine protease' 18236 1 'small-molecule ligand' 18236 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18236 _Assembly.ID 1 _Assembly.Name cruzain _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'protein-ligand complex; ligand is unlabeled' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 cruzain 1 $cruzain A . yes native no no . 'cysteine protease' '13C, 15N, 2H-labeled; only ~ 80% amides back-exchanged to 1H.' 18236 1 2 D1R 2 $D1R A . no native no no . inhibitor unlabeled 18236 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent SING . 1 . 1 CYS 25 25 SG . 2 . 2 D1R 1 1 C27 . protein 25 CYS SG . ligand . . C27 18236 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2OZ2 . . X-ray 1.95 'crystal version' 'current entry is solution-state version of 2OZ2.' 18236 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 protein-ligand 18236 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'inhibited cysteine protease' 18236 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cruzain _Entity.Sf_category entity _Entity.Sf_framecode cruzain _Entity.Entry_ID 18236 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cruzain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; APAAVDWRARGAVTAVKDQG QCGSCWAFSAIGNVECQWFL AGHPLTNLSEQMLVSCDKTD SGCSGGLMNNAFEWIVQENN GAVYTEDSYPYASGEGISPP CTTSGHTVGATITGHVELPQ DEAQIAAWLAVNGPVAVAVD ASSWMTYTGGVMTSCVSEQL DHGVLLVGYNDSAAVPYWII KNSWTTQWGEEGYIRIAKGS NQCLVKEEASSAVVG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'residue sequence numbers match that of x-ray crystal structure of cruzain-K777 complex (2OZ2).' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 215 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'disulfide and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'catalytic domain of cruzain' _Entity.Mutation . _Entity.EC_number 3.4.22.51 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 22703.2 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Cys25 thiol is covalently bound to inhibitor; Cys36 thiol is free; all others are disulfide bound.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GB 2OZ2_A . cruzain . . . . . . . . . . . . . . 18236 1 2 no PDB 1AIM . "Cruzain Inhibited By Benzoyl-Tyrosine-Alanine-Fluoromethylketone" . . . . . 100.00 215 99.53 99.53 2.61e-153 . . . . 18236 1 3 no PDB 1EWL . "Crystal Structure Of Cruzain Bound To Wrr-99" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 4 no PDB 1EWM . "The Cysteine Protease Cruzain Bound To Wrr-112" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 5 no PDB 1EWO . "The Cysteine Protease Cruzain Bound To Wrr-204" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 6 no PDB 1EWP . "Cruzain Bound To Mor-Leu-Hpq" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 7 no PDB 1F29 . "Crystal Structure Analysis Of Cruzain Bound To A Vinyl Sulfone Derived Inhibitor (I)" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 8 no PDB 1F2A . "Crystal Structure Analysis Of Cruzain Bound To A Vinyl Sulfone Derived Inhibitor (Ii)" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 9 no PDB 1F2B . "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Derived Inhibitor (Iii)" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 10 no PDB 1F2C . "Crystal Structure Analysis Of Cryzain Bound To Vinyl Sulfone Derived Inhibitor (Iv)" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 11 no PDB 1ME3 . "High Resolution Crystal Structure Analysis Of Cruzain Non- Covalently Bound To A Hydroxymethyl Ketone Inhibitor (Ii)" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 12 no PDB 1ME4 . "High Resolution Crystal Structure Analysis Of Cruzain Non-Covalently Bound To A Hydroxymethyl Ketone Inhibitor (I)" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 13 no PDB 1U9Q . "Crystal Structure Of Cruzain Bound To An Alpha-Ketoester" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 14 no PDB 2AIM . "Cruzain Inhibited With Benzoyl-Arginine-Alanine-Fluoromethylketone" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 15 no PDB 2OZ2 . "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Derived Inhibitor (K11777)" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 16 no PDB 3HD3 . "High Resolution Crystal Structure Of Cruzain Bound To The Vinyl Sulfone Inhibitor Smdc-256047" . . . . . 100.00 215 99.07 99.53 1.00e-152 . . . . 18236 1 17 no PDB 3I06 . "Crystal Structure Of Cruzain Covalently Bound To A Purine Nitrile" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 18 no PDB 3IUT . "The Crystal Structure Of Cruzain In Complex With A Tetrafluorophenoxymethyl Ketone Inhibitor" . . . . . 100.00 221 99.07 99.53 9.87e-153 . . . . 18236 1 19 no PDB 3KKU . "Cruzain In Complex With A Non-Covalent Ligand" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 20 no PDB 3LXS . "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Derived Inhibitor (Wrr483)" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 21 no PDB 4KLB . "Crystal Structure Of Cruzain In Complex With The Non-covalent Inhibitor Nequimed176" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 22 no PDB 4PI3 . "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Analog Of Wrr-483 (wrr-666)" . . . . . 100.00 216 100.00 100.00 4.70e-154 . . . . 18236 1 23 no PDB 4QH6 . "Crystal Structure Of Cruzain With Nitrile Inhibitor N-(2-aminoethyl)- Nalpha-benzoyl-l-phenylalaninamide" . . . . . 100.00 215 100.00 100.00 3.03e-154 . . . . 18236 1 24 no PDB 4W5B . "Crystal Structure Analysis Of Cruzain With Fragment 1 (n-(1h- Benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide)" . . . . . 100.00 215 99.53 99.53 5.80e-153 . . . . 18236 1 25 no PDB 4W5C . "Crystal Structure Analysis Of Cruzain With Three Fragments: 1 (n-(1h- Benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), " . . . . . 100.00 216 99.53 99.53 6.01e-153 . . . . 18236 1 26 no PDB 4XUI . "Crystal Structure Analysis Of Cruzain Bound To The No-covalent Analog Of Wrr-483 (wrr-669)" . . . . . 100.00 216 100.00 100.00 4.70e-154 . . . . 18236 1 27 no DBJ BAA96735 . "cruzipain [Trypanosoma cruzi]" . . . . . 66.98 144 99.31 99.31 1.59e-98 . . . . 18236 1 28 no DBJ BAA96736 . "cruzipain [Trypanosoma cruzi]" . . . . . 66.98 144 99.31 99.31 1.04e-97 . . . . 18236 1 29 no DBJ BAA96737 . "cruzipain, partial [Trypanosoma cruzi]" . . . . . 66.98 144 99.31 99.31 1.59e-98 . . . . 18236 1 30 no GB AAA30181 . "cruzain [Trypanosoma cruzi]" . . . . . 100.00 467 100.00 100.00 5.42e-154 . . . . 18236 1 31 no GB AAB41118 . "cruzipain [Trypanosoma cruzi]" . . . . . 98.60 383 98.58 99.53 6.77e-152 . . . . 18236 1 32 no GB AAB41119 . "cruzipain [Trypanosoma cruzi]" . . . . . 100.00 467 98.60 99.53 3.79e-152 . . . . 18236 1 33 no GB AAC00067 . "cysteine protease [Trypanosoma cruzi]" . . . . . 100.00 471 98.14 98.60 9.80e-148 . . . . 18236 1 34 no GB AAF75546 . "cruzipain [Trypanosoma cruzi]" . . . . . 100.00 467 97.67 98.60 2.08e-149 . . . . 18236 1 35 no REF XP_804236 . "cruzipain precursor [Trypanosoma cruzi strain CL Brener]" . . . . . 83.72 247 97.22 98.33 6.68e-123 . . . . 18236 1 36 no REF XP_805951 . "cysteine peptidase [Trypanosoma cruzi strain CL Brener]" . . . . . 98.60 426 99.53 99.53 1.88e-151 . . . . 18236 1 37 no REF XP_818578 . "cysteine peptidase [Trypanosoma cruzi strain CL Brener]" . . . . . 100.00 467 100.00 100.00 7.67e-154 . . . . 18236 1 38 no REF XP_818579 . "cruzipain precursor [Trypanosoma cruzi strain CL Brener]" . . . . . 100.00 467 99.53 99.53 4.94e-153 . . . . 18236 1 39 no REF XP_820174 . "cysteine peptidase [Trypanosoma cruzi strain CL Brener]" . . . . . 100.00 467 98.60 99.07 3.86e-151 . . . . 18236 1 40 no SP P25779 . "RecName: Full=Cruzipain; AltName: Full=Cruzaine; AltName: Full=Major cysteine proteinase; Flags: Precursor" . . . . . 100.00 467 100.00 100.00 5.42e-154 . . . . 18236 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cysteine protease' 18236 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 18236 1 2 . PRO . 18236 1 3 . ALA . 18236 1 4 . ALA . 18236 1 5 . VAL . 18236 1 6 . ASP . 18236 1 7 . TRP . 18236 1 8 . ARG . 18236 1 9 . ALA . 18236 1 10 . ARG . 18236 1 11 . GLY . 18236 1 12 . ALA . 18236 1 13 . VAL . 18236 1 14 . THR . 18236 1 15 . ALA . 18236 1 16 . VAL . 18236 1 17 . LYS . 18236 1 18 . ASP . 18236 1 19 . GLN . 18236 1 20 . GLY . 18236 1 21 . GLN . 18236 1 22 . CYS . 18236 1 23 . GLY . 18236 1 24 . SER . 18236 1 25 . CYS . 18236 1 26 . TRP . 18236 1 27 . ALA . 18236 1 28 . PHE . 18236 1 29 . SER . 18236 1 30 . ALA . 18236 1 31 . ILE . 18236 1 32 . GLY . 18236 1 33 . ASN . 18236 1 34 . VAL . 18236 1 35 . GLU . 18236 1 36 . CYS . 18236 1 37 . GLN . 18236 1 38 . TRP . 18236 1 39 . PHE . 18236 1 40 . LEU . 18236 1 41 . ALA . 18236 1 42 . GLY . 18236 1 43 . HIS . 18236 1 44 . PRO . 18236 1 45 . LEU . 18236 1 46 . THR . 18236 1 47 . ASN . 18236 1 48 . LEU . 18236 1 49 . SER . 18236 1 50 . GLU . 18236 1 51 . GLN . 18236 1 52 . MET . 18236 1 53 . LEU . 18236 1 54 . VAL . 18236 1 55 . SER . 18236 1 56 . CYS . 18236 1 57 . ASP . 18236 1 58 . LYS . 18236 1 59 . THR . 18236 1 60 . ASP . 18236 1 61 . SER . 18236 1 62 . GLY . 18236 1 63 . CYS . 18236 1 64 . SER . 18236 1 65 . GLY . 18236 1 66 . GLY . 18236 1 67 . LEU . 18236 1 68 . MET . 18236 1 69 . ASN . 18236 1 70 . ASN . 18236 1 71 . ALA . 18236 1 72 . PHE . 18236 1 73 . GLU . 18236 1 74 . TRP . 18236 1 75 . ILE . 18236 1 76 . VAL . 18236 1 77 . GLN . 18236 1 78 . GLU . 18236 1 79 . ASN . 18236 1 80 . ASN . 18236 1 81 . GLY . 18236 1 82 . ALA . 18236 1 83 . VAL . 18236 1 84 . TYR . 18236 1 85 . THR . 18236 1 86 . GLU . 18236 1 87 . ASP . 18236 1 88 . SER . 18236 1 89 . TYR . 18236 1 90 . PRO . 18236 1 91 . TYR . 18236 1 92 . ALA . 18236 1 93 . SER . 18236 1 94 . GLY . 18236 1 95 . GLU . 18236 1 96 . GLY . 18236 1 97 . ILE . 18236 1 98 . SER . 18236 1 99 . PRO . 18236 1 100 . PRO . 18236 1 101 . CYS . 18236 1 102 . THR . 18236 1 103 . THR . 18236 1 104 . SER . 18236 1 105 . GLY . 18236 1 106 . HIS . 18236 1 107 . THR . 18236 1 108 . VAL . 18236 1 109 . GLY . 18236 1 110 . ALA . 18236 1 111 . THR . 18236 1 112 . ILE . 18236 1 113 . THR . 18236 1 114 . GLY . 18236 1 115 . HIS . 18236 1 116 . VAL . 18236 1 117 . GLU . 18236 1 118 . LEU . 18236 1 119 . PRO . 18236 1 120 . GLN . 18236 1 121 . ASP . 18236 1 122 . GLU . 18236 1 123 . ALA . 18236 1 124 . GLN . 18236 1 125 . ILE . 18236 1 126 . ALA . 18236 1 127 . ALA . 18236 1 128 . TRP . 18236 1 129 . LEU . 18236 1 130 . ALA . 18236 1 131 . VAL . 18236 1 132 . ASN . 18236 1 133 . GLY . 18236 1 134 . PRO . 18236 1 135 . VAL . 18236 1 136 . ALA . 18236 1 137 . VAL . 18236 1 138 . ALA . 18236 1 139 . VAL . 18236 1 140 . ASP . 18236 1 141 . ALA . 18236 1 142 . SER . 18236 1 143 . SER . 18236 1 144 . TRP . 18236 1 145 . MET . 18236 1 146 . THR . 18236 1 147 . TYR . 18236 1 148 . THR . 18236 1 149 . GLY . 18236 1 150 . GLY . 18236 1 151 . VAL . 18236 1 152 . MET . 18236 1 153 . THR . 18236 1 154 . SER . 18236 1 155 . CYS . 18236 1 156 . VAL . 18236 1 157 . SER . 18236 1 158 . GLU . 18236 1 159 . GLN . 18236 1 160 . LEU . 18236 1 161 . ASP . 18236 1 162 . HIS . 18236 1 163 . GLY . 18236 1 164 . VAL . 18236 1 165 . LEU . 18236 1 166 . LEU . 18236 1 167 . VAL . 18236 1 168 . GLY . 18236 1 169 . TYR . 18236 1 170 . ASN . 18236 1 171 . ASP . 18236 1 172 . SER . 18236 1 173 . ALA . 18236 1 174 . ALA . 18236 1 175 . VAL . 18236 1 176 . PRO . 18236 1 177 . TYR . 18236 1 178 . TRP . 18236 1 179 . ILE . 18236 1 180 . ILE . 18236 1 181 . LYS . 18236 1 182 . ASN . 18236 1 183 . SER . 18236 1 184 . TRP . 18236 1 185 . THR . 18236 1 186 . THR . 18236 1 187 . GLN . 18236 1 188 . TRP . 18236 1 189 . GLY . 18236 1 190 . GLU . 18236 1 191 . GLU . 18236 1 192 . GLY . 18236 1 193 . TYR . 18236 1 194 . ILE . 18236 1 195 . ARG . 18236 1 196 . ILE . 18236 1 197 . ALA . 18236 1 198 . LYS . 18236 1 199 . GLY . 18236 1 200 . SER . 18236 1 201 . ASN . 18236 1 202 . GLN . 18236 1 203 . CYS . 18236 1 204 . LEU . 18236 1 205 . VAL . 18236 1 206 . LYS . 18236 1 207 . GLU . 18236 1 208 . GLU . 18236 1 209 . ALA . 18236 1 210 . SER . 18236 1 211 . SER . 18236 1 212 . ALA . 18236 1 213 . VAL . 18236 1 214 . VAL . 18236 1 215 . GLY . 18236 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 18236 1 . PRO 2 2 18236 1 . ALA 3 3 18236 1 . ALA 4 4 18236 1 . VAL 5 5 18236 1 . ASP 6 6 18236 1 . TRP 7 7 18236 1 . ARG 8 8 18236 1 . ALA 9 9 18236 1 . ARG 10 10 18236 1 . GLY 11 11 18236 1 . ALA 12 12 18236 1 . VAL 13 13 18236 1 . THR 14 14 18236 1 . ALA 15 15 18236 1 . VAL 16 16 18236 1 . LYS 17 17 18236 1 . ASP 18 18 18236 1 . GLN 19 19 18236 1 . GLY 20 20 18236 1 . GLN 21 21 18236 1 . CYS 22 22 18236 1 . GLY 23 23 18236 1 . SER 24 24 18236 1 . CYS 25 25 18236 1 . TRP 26 26 18236 1 . ALA 27 27 18236 1 . PHE 28 28 18236 1 . SER 29 29 18236 1 . ALA 30 30 18236 1 . ILE 31 31 18236 1 . GLY 32 32 18236 1 . ASN 33 33 18236 1 . VAL 34 34 18236 1 . GLU 35 35 18236 1 . CYS 36 36 18236 1 . GLN 37 37 18236 1 . TRP 38 38 18236 1 . PHE 39 39 18236 1 . LEU 40 40 18236 1 . ALA 41 41 18236 1 . GLY 42 42 18236 1 . HIS 43 43 18236 1 . PRO 44 44 18236 1 . LEU 45 45 18236 1 . THR 46 46 18236 1 . ASN 47 47 18236 1 . LEU 48 48 18236 1 . SER 49 49 18236 1 . GLU 50 50 18236 1 . GLN 51 51 18236 1 . MET 52 52 18236 1 . LEU 53 53 18236 1 . VAL 54 54 18236 1 . SER 55 55 18236 1 . CYS 56 56 18236 1 . ASP 57 57 18236 1 . LYS 58 58 18236 1 . THR 59 59 18236 1 . ASP 60 60 18236 1 . SER 61 61 18236 1 . GLY 62 62 18236 1 . CYS 63 63 18236 1 . SER 64 64 18236 1 . GLY 65 65 18236 1 . GLY 66 66 18236 1 . LEU 67 67 18236 1 . MET 68 68 18236 1 . ASN 69 69 18236 1 . ASN 70 70 18236 1 . ALA 71 71 18236 1 . PHE 72 72 18236 1 . GLU 73 73 18236 1 . TRP 74 74 18236 1 . ILE 75 75 18236 1 . VAL 76 76 18236 1 . GLN 77 77 18236 1 . GLU 78 78 18236 1 . ASN 79 79 18236 1 . ASN 80 80 18236 1 . GLY 81 81 18236 1 . ALA 82 82 18236 1 . VAL 83 83 18236 1 . TYR 84 84 18236 1 . THR 85 85 18236 1 . GLU 86 86 18236 1 . ASP 87 87 18236 1 . SER 88 88 18236 1 . TYR 89 89 18236 1 . PRO 90 90 18236 1 . TYR 91 91 18236 1 . ALA 92 92 18236 1 . SER 93 93 18236 1 . GLY 94 94 18236 1 . GLU 95 95 18236 1 . GLY 96 96 18236 1 . ILE 97 97 18236 1 . SER 98 98 18236 1 . PRO 99 99 18236 1 . PRO 100 100 18236 1 . CYS 101 101 18236 1 . THR 102 102 18236 1 . THR 103 103 18236 1 . SER 104 104 18236 1 . GLY 105 105 18236 1 . HIS 106 106 18236 1 . THR 107 107 18236 1 . VAL 108 108 18236 1 . GLY 109 109 18236 1 . ALA 110 110 18236 1 . THR 111 111 18236 1 . ILE 112 112 18236 1 . THR 113 113 18236 1 . GLY 114 114 18236 1 . HIS 115 115 18236 1 . VAL 116 116 18236 1 . GLU 117 117 18236 1 . LEU 118 118 18236 1 . PRO 119 119 18236 1 . GLN 120 120 18236 1 . ASP 121 121 18236 1 . GLU 122 122 18236 1 . ALA 123 123 18236 1 . GLN 124 124 18236 1 . ILE 125 125 18236 1 . ALA 126 126 18236 1 . ALA 127 127 18236 1 . TRP 128 128 18236 1 . LEU 129 129 18236 1 . ALA 130 130 18236 1 . VAL 131 131 18236 1 . ASN 132 132 18236 1 . GLY 133 133 18236 1 . PRO 134 134 18236 1 . VAL 135 135 18236 1 . ALA 136 136 18236 1 . VAL 137 137 18236 1 . ALA 138 138 18236 1 . VAL 139 139 18236 1 . ASP 140 140 18236 1 . ALA 141 141 18236 1 . SER 142 142 18236 1 . SER 143 143 18236 1 . TRP 144 144 18236 1 . MET 145 145 18236 1 . THR 146 146 18236 1 . TYR 147 147 18236 1 . THR 148 148 18236 1 . GLY 149 149 18236 1 . GLY 150 150 18236 1 . VAL 151 151 18236 1 . MET 152 152 18236 1 . THR 153 153 18236 1 . SER 154 154 18236 1 . CYS 155 155 18236 1 . VAL 156 156 18236 1 . SER 157 157 18236 1 . GLU 158 158 18236 1 . GLN 159 159 18236 1 . LEU 160 160 18236 1 . ASP 161 161 18236 1 . HIS 162 162 18236 1 . GLY 163 163 18236 1 . VAL 164 164 18236 1 . LEU 165 165 18236 1 . LEU 166 166 18236 1 . VAL 167 167 18236 1 . GLY 168 168 18236 1 . TYR 169 169 18236 1 . ASN 170 170 18236 1 . ASP 171 171 18236 1 . SER 172 172 18236 1 . ALA 173 173 18236 1 . ALA 174 174 18236 1 . VAL 175 175 18236 1 . PRO 176 176 18236 1 . TYR 177 177 18236 1 . TRP 178 178 18236 1 . ILE 179 179 18236 1 . ILE 180 180 18236 1 . LYS 181 181 18236 1 . ASN 182 182 18236 1 . SER 183 183 18236 1 . TRP 184 184 18236 1 . THR 185 185 18236 1 . THR 186 186 18236 1 . GLN 187 187 18236 1 . TRP 188 188 18236 1 . GLY 189 189 18236 1 . GLU 190 190 18236 1 . GLU 191 191 18236 1 . GLY 192 192 18236 1 . TYR 193 193 18236 1 . ILE 194 194 18236 1 . ARG 195 195 18236 1 . ILE 196 196 18236 1 . ALA 197 197 18236 1 . LYS 198 198 18236 1 . GLY 199 199 18236 1 . SER 200 200 18236 1 . ASN 201 201 18236 1 . GLN 202 202 18236 1 . CYS 203 203 18236 1 . LEU 204 204 18236 1 . VAL 205 205 18236 1 . LYS 206 206 18236 1 . GLU 207 207 18236 1 . GLU 208 208 18236 1 . ALA 209 209 18236 1 . SER 210 210 18236 1 . SER 211 211 18236 1 . ALA 212 212 18236 1 . VAL 213 213 18236 1 . VAL 214 214 18236 1 . GLY 215 215 18236 1 stop_ save_ save_D1R _Entity.Sf_category entity _Entity.Sf_framecode D1R _Entity.Entry_ID 18236 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name D1R _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID D1R _Entity.Nonpolymer_comp_label $chem_comp_D1R _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . D1R . 18236 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18236 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cruzain . 5693 organism . 'Trypanosoma cruzi' 'Trypanosoma cruzi' . . Eukaryota . Trypanosoma cruzi . . . . . . . . . . . . . . . . . . 'catalytic domain of cruzain' . . 18236 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 18236 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cruzain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3 RIL' . . . . . . . . . . . . . . . pET21a . . . . . . 18236 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_D1R _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_D1R _Chem_comp.Entry_ID 18236 _Chem_comp.ID D1R _Chem_comp.Provenance . _Chem_comp.Name NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAMIDE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code D1R _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2007-04-19 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code D1R _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C32 H40 N4 O4 S' _Chem_comp.Formula_weight 576.749 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 16:49:21 2012 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccc4 SMILES 'OpenEye OEToolkits' 1.5.0 18236 D1R CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4 SMILES_CANONICAL CACTVS 3.341 18236 D1R CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CCS(=O)(=O)c4ccccc4 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18236 D1R CN1CCN(CC1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4 SMILES CACTVS 3.341 18236 D1R InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1 InChI InChI 1.03 18236 D1R O=C(N1CCN(C)CC1)NC(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCc3ccccc3)Cc4ccccc4 SMILES ACDLabs 10.04 18236 D1R VZSXPUDQSLKVIR-JDXGNMNLSA-N InChIKey InChI 1.03 18236 D1R stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]piperazine-1-carboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18236 D1R Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 18236 D1R stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C39 . C39 . . C . . N 0 . . . . no no . . . . 5.568 . -11.235 . -24.796 . -0.949 -0.019 4.219 1 . 18236 D1R C40 . C40 . . C . . N 0 . . . . no no . . . . 4.996 . -12.319 . -25.723 . -1.273 -1.105 5.250 2 . 18236 D1R N4 . N4 . . N . . N 0 . . . . no no . . . . 4.032 . -11.635 . -26.590 . -1.954 -2.247 4.629 3 . 18236 D1R C33 . C33 . . C . . N 0 . . . . no no . . . . 3.776 . -12.375 . -27.837 . -2.284 -3.257 5.635 4 . 18236 D1R C49 . C49 . . C . . N 0 . . . . no no . . . . 2.781 . -11.475 . -25.846 . -1.110 -2.826 3.576 5 . 18236 D1R C48 . C48 . . C . . N 0 . . . . no no . . . . 3.019 . -10.737 . -24.520 . -0.816 -1.786 2.498 6 . 18236 D1R N3 . N3 . . N . . N 0 . . . . no no . . . . 4.457 . -10.441 . -24.206 . -0.235 -0.564 3.057 7 . 18236 D1R C8 . C8 . . C . . N 0 . . . . no no . . . . 4.722 . -9.437 . -23.341 . 0.820 0.064 2.371 8 . 18236 D1R O2 . O2 . . O . . N 0 . . . . no no . . . . 3.766 . -8.816 . -22.866 . 1.382 -0.446 1.396 9 . 18236 D1R N1 . N1 . . N . . N 0 . . . . no no . . . . 5.980 . -9.114 . -23.003 . 1.190 1.313 2.857 10 . 18236 D1R C9 . C9 . . C . . N 0 . . . . no no . . . . 6.198 . -8.004 . -22.060 . 2.251 2.089 2.255 11 . 18236 D1R C10 . C10 . . C . . N 0 . . . . no no . . . . 7.687 . -7.748 . -21.709 . 2.050 3.596 2.453 12 . 18236 D1R C11 . C11 . . C . . N 0 . . . . yes no . . . . 8.556 . -8.977 . -21.425 . 1.048 4.183 1.489 13 . 18236 D1R C12 . C12 . . C . . N 0 . . . . yes no . . . . 9.879 . -8.975 . -21.879 . 1.485 4.669 0.267 14 . 18236 D1R C13 . C13 . . C . . N 0 . . . . yes no . . . . 10.705 . -10.080 . -21.641 . 0.559 5.211 -0.624 15 . 18236 D1R C14 . C14 . . C . . N 0 . . . . yes no . . . . 10.229 . -11.185 . -20.922 . -0.792 5.261 -0.281 16 . 18236 D1R C15 . C15 . . C . . N 0 . . . . yes no . . . . 8.911 . -11.188 . -20.460 . -1.217 4.767 0.952 17 . 18236 D1R C16 . C16 . . C . . N 0 . . . . yes no . . . . 8.077 . -10.086 . -20.707 . -0.291 4.225 1.843 18 . 18236 D1R C17 . C17 . . C . . N 0 . . . . no no . . . . 5.665 . -6.756 . -22.742 . 3.558 1.640 2.898 19 . 18236 D1R O3 . O3 . . O . . N 0 . . . . no no . . . . 5.939 . -6.518 . -23.920 . 3.643 1.303 4.077 20 . 18236 D1R N2 . N2 . . N . . N 0 . . . . no no . . . . 4.917 . -5.966 . -21.991 . 4.604 1.613 1.985 21 . 18236 D1R C18 . C18 . . C . . N 0 . . . . no no . . . . 4.373 . -4.726 . -22.557 . 5.940 1.178 2.322 22 . 18236 D1R C19 . C19 . . C . . N 0 . . . . no no . . . . 2.822 . -4.729 . -22.422 . 6.552 2.085 3.404 23 . 18236 D1R C20 . C20 . . C . . N 0 . . . . no no . . . . 2.204 . -5.710 . -23.448 . 6.581 3.561 2.986 24 . 18236 D1R C21 . C21 . . C . . N 0 . . . . yes no . . . . 0.664 . -5.773 . -23.440 . 7.128 4.438 4.084 25 . 18236 D1R C22 . C22 . . C . . N 0 . . . . yes no . . . . -0.106 . -4.667 . -23.795 . 6.259 4.979 5.020 26 . 18236 D1R C23 . C23 . . C . . N 0 . . . . yes no . . . . -1.505 . -4.761 . -23.790 . 6.765 5.790 6.036 27 . 18236 D1R C24 . C24 . . C . . N 0 . . . . yes no . . . . -2.141 . -5.959 . -23.431 . 8.133 6.050 6.104 28 . 18236 D1R C25 . C25 . . C . . N 0 . . . . yes no . . . . -1.377 . -7.073 . -23.084 . 8.996 5.498 5.157 29 . 18236 D1R C26 . C26 . . C . . N 0 . . . . yes no . . . . 0.024 . -6.970 . -23.098 . 8.490 4.687 4.141 30 . 18236 D1R C27 . C27 . . C . . N 0 . . . . no no . . . . 5.074 . -3.529 . -21.882 . 5.926 -0.285 2.800 31 . 18236 D1R C28 . C28 . . C . . N 0 . . . . no no . . . . 4.678 . -3.500 . -20.397 . 5.313 -1.271 1.812 32 . 18236 D1R S1 . S1 . . S . . N 0 . . . . no no . . . . 3.683 . -2.054 . -19.903 . 5.366 -2.940 2.382 33 . 18236 D1R O4 . O4 . . O . . N 0 . . . . no no . . . . 2.539 . -1.893 . -20.851 . 4.505 -3.065 3.545 34 . 18236 D1R O5 . O5 . . O . . N 0 . . . . no no . . . . 4.555 . -0.860 . -19.950 . 6.761 -3.340 2.459 35 . 18236 D1R CAB . CAB . . C . . N 0 . . . . yes no . . . . 3.036 . -2.338 . -18.285 . 4.608 -3.864 1.078 36 . 18236 D1R CAA . CAA . . C . . N 0 . . . . yes no . . . . 1.846 . -1.728 . -17.894 . 5.397 -4.361 0.056 37 . 18236 D1R CAC . CAC . . C . . N 0 . . . . yes no . . . . 1.333 . -1.963 . -16.614 . 4.799 -5.089 -0.972 38 . 18236 D1R CAE . CAE . . C . . N 0 . . . . yes no . . . . 2.005 . -2.808 . -15.731 . 3.421 -5.308 -0.962 39 . 18236 D1R CAF . CAF . . C . . N 0 . . . . yes no . . . . 3.189 . -3.428 . -16.122 . 2.642 -4.799 0.077 40 . 18236 D1R CAD . CAD . . C . . N 0 . . . . yes no . . . . 3.701 . -3.187 . -17.399 . 3.240 -4.071 1.106 41 . 18236 D1R H391 . H391 . . H . . N 0 . . . . no no . . . . 6.145 . -11.711 . -23.989 . -1.870 0.443 3.842 42 . 18236 D1R H392 . H392 . . H . . N 0 . . . . no no . . . . 6.223 . -10.569 . -25.376 . -0.367 0.755 4.723 43 . 18236 D1R H401 . H401 . . H . . N 0 . . . . no no . . . . 5.796 . -12.782 . -26.320 . -0.345 -1.433 5.737 44 . 18236 D1R H402 . H402 . . H . . N 0 . . . . no no . . . . 4.520 . -13.129 . -25.151 . -1.912 -0.667 6.026 45 . 18236 D1R H331 . H331 . . H . . N 0 . . . . no no . . . . 3.712 . -11.668 . -28.677 . -3.217 -2.993 6.140 46 . 18236 D1R H332 . H332 . . H . . N 0 . . . . no no . . . . 4.597 . -13.085 . -28.017 . -1.486 -3.323 6.380 47 . 18236 D1R H333 . H333 . . H . . N 0 . . . . no no . . . . 2.828 . -12.925 . -27.748 . -2.404 -4.236 5.163 48 . 18236 D1R H491 . H491 . . H . . N 0 . . . . no no . . . . 2.074 . -10.894 . -26.456 . -1.624 -3.676 3.111 49 . 18236 D1R H492 . H492 . . H . . N 0 . . . . no no . . . . 2.374 . -12.473 . -25.624 . -0.168 -3.201 3.997 50 . 18236 D1R H481 . H481 . . H . . N 0 . . . . no no . . . . 2.485 . -9.777 . -24.572 . -0.155 -2.219 1.740 51 . 18236 D1R H482 . H482 . . H . . N 0 . . . . no no . . . . 2.659 . -11.406 . -23.724 . -1.741 -1.493 1.987 52 . 18236 D1R HN1 . HN1 . . H . . N 0 . . . . no no . . . . 6.755 . -9.618 . -23.384 . 0.666 1.765 3.594 53 . 18236 D1R H9 . H9 . . H . . N 0 . . . . no no . . . . 5.694 . -8.259 . -21.116 . 2.266 1.827 1.191 54 . 18236 D1R H101 . H101 . . H . . N 0 . . . . no no . . . . 8.136 . -7.228 . -22.568 . 3.009 4.124 2.356 55 . 18236 D1R H102 . H102 . . H . . N 0 . . . . no no . . . . 7.670 . -7.181 . -20.767 . 1.708 3.806 3.475 56 . 18236 D1R H12 . H12 . . H . . N 0 . . . . no no . . . . 10.264 . -8.120 . -22.414 . 2.536 4.635 -0.009 57 . 18236 D1R H13 . H13 . . H . . N 0 . . . . no no . . . . 11.718 . -10.081 . -22.015 . 0.890 5.595 -1.585 58 . 18236 D1R H14 . H14 . . H . . N 0 . . . . no no . . . . 10.876 . -12.027 . -20.727 . -1.514 5.683 -0.975 59 . 18236 D1R H15 . H15 . . H . . N 0 . . . . no no . . . . 8.533 . -12.039 . -19.912 . -2.270 4.805 1.219 60 . 18236 D1R H16 . H16 . . H . . N 0 . . . . no no . . . . 7.060 . -10.091 . -20.343 . -0.632 3.843 2.802 61 . 18236 D1R HN2 . HN2 . . H . . N 0 . . . . no no . . . . 4.723 . -6.212 . -21.041 . 4.420 1.915 1.033 62 . 18236 D1R H18 . H18 . . H . . N 0 . . . . no no . . . . 4.576 . -4.642 . -23.635 . 6.540 1.267 1.410 63 . 18236 D1R H191 . H191 . . H . . N 0 . . . . no no . . . . 2.546 . -5.045 . -21.405 . 7.571 1.750 3.639 64 . 18236 D1R H192 . H192 . . H . . N 0 . . . . no no . . . . 2.440 . -3.716 . -22.615 . 5.968 1.987 4.329 65 . 18236 D1R H201 . H201 . . H . . N 0 . . . . no no . . . . 2.520 . -5.388 . -24.451 . 7.190 3.696 2.084 66 . 18236 D1R H202 . H202 . . H . . N 0 . . . . no no . . . . 2.558 . -6.714 . -23.171 . 5.570 3.897 2.721 67 . 18236 D1R H22 . H22 . . H . . N 0 . . . . no no . . . . 0.373 . -3.740 . -24.073 . 5.191 4.783 4.974 68 . 18236 D1R H23 . H23 . . H . . N 0 . . . . no no . . . . -2.099 . -3.902 . -24.065 . 6.093 6.219 6.773 69 . 18236 D1R H24 . H24 . . H . . N 0 . . . . no no . . . . -3.219 . -6.018 . -23.423 . 8.527 6.681 6.895 70 . 18236 D1R H25 . H25 . . H . . N 0 . . . . no no . . . . -1.855 . -8.001 . -22.809 . 10.062 5.700 5.211 71 . 18236 D1R H26 . H26 . . H . . N 0 . . . . no no . . . . 0.620 . -7.833 . -22.839 . 9.170 4.262 3.408 72 . 18236 D1R H271 . H271 . . H . . N 0 . . . . no no . . . . 6.165 . -3.637 . -21.974 . 6.957 -0.605 3.003 73 . 18236 D1R H272 . H272 . . H . . N 0 . . . . no no . . . . 4.768 . -2.592 . -22.370 . 5.382 -0.349 3.751 74 . 18236 D1R H281 . H281 . . H . . N 0 . . . . no no . . . . 4.084 . -4.403 . -20.190 . 4.270 -1.036 1.581 75 . 18236 D1R H282 . H282 . . H . . N 0 . . . . no no . . . . 5.615 . -3.447 . -19.823 . 5.879 -1.255 0.875 76 . 18236 D1R HAA . HAA . . H . . N 0 . . . . no no . . . . 1.321 . -1.076 . -18.577 . 6.471 -4.197 0.038 77 . 18236 D1R HAC . HAC . . H . . N 0 . . . . no no . . . . 0.413 . -1.488 . -16.308 . 5.405 -5.485 -1.782 78 . 18236 D1R HAE . HAE . . H . . N 0 . . . . no no . . . . 1.606 . -2.982 . -14.742 . 2.956 -5.876 -1.762 79 . 18236 D1R HAF . HAF . . H . . N 0 . . . . no no . . . . 3.707 . -4.090 . -15.444 . 1.570 -4.971 0.086 80 . 18236 D1R HAD . HAD . . H . . N 0 . . . . no no . . . . 4.621 . -3.663 . -17.704 . 2.623 -3.678 1.909 81 . 18236 D1R stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C39 C40 no N 1 . 18236 D1R 2 . SING C39 N3 no N 2 . 18236 D1R 3 . SING C39 H391 no N 3 . 18236 D1R 4 . SING C39 H392 no N 4 . 18236 D1R 5 . SING C40 N4 no N 5 . 18236 D1R 6 . SING C40 H401 no N 6 . 18236 D1R 7 . SING C40 H402 no N 7 . 18236 D1R 8 . SING N4 C33 no N 8 . 18236 D1R 9 . SING N4 C49 no N 9 . 18236 D1R 10 . SING C33 H331 no N 10 . 18236 D1R 11 . SING C33 H332 no N 11 . 18236 D1R 12 . SING C33 H333 no N 12 . 18236 D1R 13 . SING C49 C48 no N 13 . 18236 D1R 14 . SING C49 H491 no N 14 . 18236 D1R 15 . SING C49 H492 no N 15 . 18236 D1R 16 . SING C48 N3 no N 16 . 18236 D1R 17 . SING C48 H481 no N 17 . 18236 D1R 18 . SING C48 H482 no N 18 . 18236 D1R 19 . SING N3 C8 no N 19 . 18236 D1R 20 . SING C8 N1 no N 20 . 18236 D1R 21 . DOUB C8 O2 no N 21 . 18236 D1R 22 . SING N1 C9 no N 22 . 18236 D1R 23 . SING N1 HN1 no N 23 . 18236 D1R 24 . SING C9 C17 no N 24 . 18236 D1R 25 . SING C9 C10 no N 25 . 18236 D1R 26 . SING C9 H9 no N 26 . 18236 D1R 27 . SING C10 C11 no N 27 . 18236 D1R 28 . SING C10 H101 no N 28 . 18236 D1R 29 . SING C10 H102 no N 29 . 18236 D1R 30 . SING C11 C12 yes N 30 . 18236 D1R 31 . DOUB C11 C16 yes N 31 . 18236 D1R 32 . DOUB C12 C13 yes N 32 . 18236 D1R 33 . SING C12 H12 no N 33 . 18236 D1R 34 . SING C13 C14 yes N 34 . 18236 D1R 35 . SING C13 H13 no N 35 . 18236 D1R 36 . DOUB C14 C15 yes N 36 . 18236 D1R 37 . SING C14 H14 no N 37 . 18236 D1R 38 . SING C15 C16 yes N 38 . 18236 D1R 39 . SING C15 H15 no N 39 . 18236 D1R 40 . SING C16 H16 no N 40 . 18236 D1R 41 . DOUB C17 O3 no N 41 . 18236 D1R 42 . SING C17 N2 no N 42 . 18236 D1R 43 . SING N2 C18 no N 43 . 18236 D1R 44 . SING N2 HN2 no N 44 . 18236 D1R 45 . SING C18 C19 no N 45 . 18236 D1R 46 . SING C18 C27 no N 46 . 18236 D1R 47 . SING C18 H18 no N 47 . 18236 D1R 48 . SING C19 C20 no N 48 . 18236 D1R 49 . SING C19 H191 no N 49 . 18236 D1R 50 . SING C19 H192 no N 50 . 18236 D1R 51 . SING C20 C21 no N 51 . 18236 D1R 52 . SING C20 H201 no N 52 . 18236 D1R 53 . SING C20 H202 no N 53 . 18236 D1R 54 . SING C21 C22 yes N 54 . 18236 D1R 55 . DOUB C21 C26 yes N 55 . 18236 D1R 56 . DOUB C22 C23 yes N 56 . 18236 D1R 57 . SING C22 H22 no N 57 . 18236 D1R 58 . SING C23 C24 yes N 58 . 18236 D1R 59 . SING C23 H23 no N 59 . 18236 D1R 60 . DOUB C24 C25 yes N 60 . 18236 D1R 61 . SING C24 H24 no N 61 . 18236 D1R 62 . SING C25 C26 yes N 62 . 18236 D1R 63 . SING C25 H25 no N 63 . 18236 D1R 64 . SING C26 H26 no N 64 . 18236 D1R 65 . SING C27 C28 no N 65 . 18236 D1R 66 . SING C27 H271 no N 66 . 18236 D1R 67 . SING C27 H272 no N 67 . 18236 D1R 68 . SING C28 S1 no N 68 . 18236 D1R 69 . SING C28 H281 no N 69 . 18236 D1R 70 . SING C28 H282 no N 70 . 18236 D1R 71 . DOUB S1 O4 no N 71 . 18236 D1R 72 . DOUB S1 O5 no N 72 . 18236 D1R 73 . SING S1 CAB no N 73 . 18236 D1R 74 . DOUB CAB CAA yes N 74 . 18236 D1R 75 . SING CAB CAD yes N 75 . 18236 D1R 76 . SING CAA CAC yes N 76 . 18236 D1R 77 . SING CAA HAA no N 77 . 18236 D1R 78 . DOUB CAC CAE yes N 78 . 18236 D1R 79 . SING CAC HAC no N 79 . 18236 D1R 80 . SING CAE CAF yes N 80 . 18236 D1R 81 . SING CAE HAE no N 81 . 18236 D1R 82 . DOUB CAF CAD yes N 82 . 18236 D1R 83 . SING CAF HAF no N 83 . 18236 D1R 84 . SING CAD HAD no N 84 . 18236 D1R stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18236 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'uniform 13C/15N/2H-labeled cruzain; unlabeled K777' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cruzain '[U-13C; U-15N; U-2H]' . . 1 $cruzain . . 500 . . uM . . . . 18236 1 2 D1R 'natural abundance' . . 2 $D1R . . 500 . . uM . . . . 18236 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18236 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18236 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18236 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'uniform 15N/1H-labeled cruzain; unlabeled K777' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cruzain [U-15N] . . 1 $cruzain . . 500 . . uM . . . . 18236 2 2 D1R 'natural abundance' . . 2 $D1R . . 500 . . uM . . . . 18236 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18236 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18236 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18236 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20 mM potassium phosphate, no salt, 1 mM DTT, 10% D2O' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 . M 18236 1 pH 5.0 . pH 18236 1 pressure 1 . atm 18236 1 temperature 300 . K 18236 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18236 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18236 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18236 1 'data analysis' 18236 1 'peak picking' 18236 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18236 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18236 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18236 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18236 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'cryo-probe equipped' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18236 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 'cryo-probe equipped' . . 18236 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18236 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18236 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18236 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18236 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18236 1 5 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18236 1 6 '3D CC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18236 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18236 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18236 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18236 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 18236 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 18236 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 18236 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18236 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details '13C and 15N shifts not corrected for 2H-effects' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18236 1 2 '2D 1H-15N HSQC' . . . 18236 1 3 '2D 1H-13C HSQC aliphatic' . . . 18236 1 4 '3D HNCACB' . . . 18236 1 5 '3D HN(CO)CACB' . . . 18236 1 6 '3D CC(CO)NH' . . . 18236 1 7 '3D HNCO' . . . 18236 1 8 '3D 1H-15N NOESY' . . . 18236 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO C C 13 177.208 0.000 0.5 1 . . . . 2 PRO C . 18236 1 2 . 1 1 2 2 PRO CA C 13 61.841 0.015 0.5 1 . . . . 2 PRO CA . 18236 1 3 . 1 1 2 2 PRO CB C 13 31.108 0.083 0.5 1 . . . . 2 PRO CB . 18236 1 4 . 1 1 2 2 PRO CG C 13 26.688 0.000 0.5 1 . . . . 2 PRO CG . 18236 1 5 . 1 1 2 2 PRO CD C 13 49.414 0.000 0.5 1 . . . . 2 PRO CD . 18236 1 6 . 1 1 3 3 ALA H H 1 8.905 0.004 0.1 1 . . . . 3 ALA H . 18236 1 7 . 1 1 3 3 ALA C C 13 175.185 0.000 0.5 1 . . . . 3 ALA C . 18236 1 8 . 1 1 3 3 ALA CA C 13 54.064 0.029 0.5 1 . . . . 3 ALA CA . 18236 1 9 . 1 1 3 3 ALA CB C 13 17.732 0.022 0.5 1 . . . . 3 ALA CB . 18236 1 10 . 1 1 3 3 ALA N N 15 126.524 0.019 0.5 1 . . . . 3 ALA N . 18236 1 11 . 1 1 4 4 ALA H H 1 7.190 0.002 0.1 1 . . . . 4 ALA H . 18236 1 12 . 1 1 4 4 ALA C C 13 175.352 0.000 0.5 1 . . . . 4 ALA C . 18236 1 13 . 1 1 4 4 ALA CA C 13 51.170 0.036 0.5 1 . . . . 4 ALA CA . 18236 1 14 . 1 1 4 4 ALA CB C 13 19.991 0.010 0.5 1 . . . . 4 ALA CB . 18236 1 15 . 1 1 4 4 ALA N N 15 114.228 0.020 0.5 1 . . . . 4 ALA N . 18236 1 16 . 1 1 5 5 VAL H H 1 7.501 0.002 0.1 1 . . . . 5 VAL H . 18236 1 17 . 1 1 5 5 VAL C C 13 173.152 0.000 0.5 1 . . . . 5 VAL C . 18236 1 18 . 1 1 5 5 VAL CA C 13 60.786 0.050 0.5 1 . . . . 5 VAL CA . 18236 1 19 . 1 1 5 5 VAL CB C 13 35.255 0.044 0.5 1 . . . . 5 VAL CB . 18236 1 20 . 1 1 5 5 VAL CG1 C 13 21.273 0.000 0.5 2 . . . . 5 VAL CG1 . 18236 1 21 . 1 1 5 5 VAL CG2 C 13 19.803 0.000 0.5 2 . . . . 5 VAL CG2 . 18236 1 22 . 1 1 5 5 VAL N N 15 119.499 0.020 0.5 1 . . . . 5 VAL N . 18236 1 23 . 1 1 6 6 ASP H H 1 8.209 0.002 0.1 1 . . . . 6 ASP H . 18236 1 24 . 1 1 6 6 ASP C C 13 177.251 0.000 0.5 1 . . . . 6 ASP C . 18236 1 25 . 1 1 6 6 ASP CA C 13 52.843 0.022 0.5 1 . . . . 6 ASP CA . 18236 1 26 . 1 1 6 6 ASP CB C 13 40.090 0.078 0.5 1 . . . . 6 ASP CB . 18236 1 27 . 1 1 6 6 ASP N N 15 122.983 0.022 0.5 1 . . . . 6 ASP N . 18236 1 28 . 1 1 7 7 TRP H H 1 8.679 0.003 0.1 1 . . . . 7 TRP H . 18236 1 29 . 1 1 7 7 TRP HE1 H 1 9.822 0.002 0.1 9 . . . . 7 TRP HE1 . 18236 1 30 . 1 1 7 7 TRP C C 13 178.425 0.000 0.5 1 . . . . 7 TRP C . 18236 1 31 . 1 1 7 7 TRP CA C 13 60.499 0.033 0.5 1 . . . . 7 TRP CA . 18236 1 32 . 1 1 7 7 TRP CB C 13 28.230 0.030 0.5 1 . . . . 7 TRP CB . 18236 1 33 . 1 1 7 7 TRP N N 15 123.594 0.043 0.5 1 . . . . 7 TRP N . 18236 1 34 . 1 1 7 7 TRP NE1 N 15 126.001 0.008 0.5 9 . . . . 7 TRP NE1 . 18236 1 35 . 1 1 8 8 ARG H H 1 8.617 0.002 0.1 1 . . . . 8 ARG H . 18236 1 36 . 1 1 8 8 ARG HE H 1 8.213 0.005 0.1 1 . . . . 8 ARG HE . 18236 1 37 . 1 1 8 8 ARG C C 13 180.468 0.000 0.5 1 . . . . 8 ARG C . 18236 1 38 . 1 1 8 8 ARG CA C 13 58.113 0.015 0.5 1 . . . . 8 ARG CA . 18236 1 39 . 1 1 8 8 ARG CB C 13 28.646 0.210 0.5 1 . . . . 8 ARG CB . 18236 1 40 . 1 1 8 8 ARG CG C 13 24.302 0.071 0.5 1 . . . . 8 ARG CG . 18236 1 41 . 1 1 8 8 ARG CD C 13 42.258 0.021 0.5 1 . . . . 8 ARG CD . 18236 1 42 . 1 1 8 8 ARG CZ C 13 159.157 0.000 0.5 1 . . . . 8 ARG CZ . 18236 1 43 . 1 1 8 8 ARG N N 15 118.833 0.036 0.5 1 . . . . 8 ARG N . 18236 1 44 . 1 1 8 8 ARG NE N 15 81.660 0.081 0.5 1 . . . . 8 ARG NE . 18236 1 45 . 1 1 9 9 ALA H H 1 7.204 0.003 0.1 1 . . . . 9 ALA H . 18236 1 46 . 1 1 9 9 ALA C C 13 178.087 0.000 0.5 1 . . . . 9 ALA C . 18236 1 47 . 1 1 9 9 ALA CA C 13 53.246 0.106 0.5 1 . . . . 9 ALA CA . 18236 1 48 . 1 1 9 9 ALA CB C 13 17.164 0.023 0.5 1 . . . . 9 ALA CB . 18236 1 49 . 1 1 9 9 ALA N N 15 120.248 0.039 0.5 1 . . . . 9 ALA N . 18236 1 50 . 1 1 10 10 ARG H H 1 6.879 0.001 0.1 1 . . . . 10 ARG H . 18236 1 51 . 1 1 10 10 ARG HE H 1 7.231 0.001 0.1 1 . . . . 10 ARG HE . 18236 1 52 . 1 1 10 10 ARG C C 13 176.173 0.000 0.5 1 . . . . 10 ARG C . 18236 1 53 . 1 1 10 10 ARG CA C 13 54.010 0.029 0.5 1 . . . . 10 ARG CA . 18236 1 54 . 1 1 10 10 ARG CB C 13 29.980 0.017 0.5 1 . . . . 10 ARG CB . 18236 1 55 . 1 1 10 10 ARG CG C 13 25.403 0.047 0.5 1 . . . . 10 ARG CG . 18236 1 56 . 1 1 10 10 ARG CD C 13 41.746 0.016 0.5 1 . . . . 10 ARG CD . 18236 1 57 . 1 1 10 10 ARG CZ C 13 159.268 0.000 0.5 1 . . . . 10 ARG CZ . 18236 1 58 . 1 1 10 10 ARG N N 15 114.180 0.018 0.5 1 . . . . 10 ARG N . 18236 1 59 . 1 1 10 10 ARG NE N 15 82.919 0.038 0.5 1 . . . . 10 ARG NE . 18236 1 60 . 1 1 11 11 GLY H H 1 7.601 0.001 0.1 1 . . . . 11 GLY H . 18236 1 61 . 1 1 11 11 GLY C C 13 172.938 0.000 0.5 1 . . . . 11 GLY C . 18236 1 62 . 1 1 11 11 GLY CA C 13 45.347 0.007 0.5 1 . . . . 11 GLY CA . 18236 1 63 . 1 1 11 11 GLY N N 15 106.625 0.022 0.5 1 . . . . 11 GLY N . 18236 1 64 . 1 1 12 12 ALA H H 1 6.678 0.002 0.1 1 . . . . 12 ALA H . 18236 1 65 . 1 1 12 12 ALA C C 13 173.943 0.000 0.5 1 . . . . 12 ALA C . 18236 1 66 . 1 1 12 12 ALA CA C 13 51.255 0.121 0.5 1 . . . . 12 ALA CA . 18236 1 67 . 1 1 12 12 ALA CB C 13 21.163 0.026 0.5 1 . . . . 12 ALA CB . 18236 1 68 . 1 1 12 12 ALA N N 15 113.453 0.018 0.5 1 . . . . 12 ALA N . 18236 1 69 . 1 1 13 13 VAL H H 1 7.644 0.002 0.1 1 . . . . 13 VAL H . 18236 1 70 . 1 1 13 13 VAL C C 13 176.348 0.000 0.5 1 . . . . 13 VAL C . 18236 1 71 . 1 1 13 13 VAL CA C 13 60.867 0.044 0.5 1 . . . . 13 VAL CA . 18236 1 72 . 1 1 13 13 VAL CB C 13 33.566 0.005 0.5 1 . . . . 13 VAL CB . 18236 1 73 . 1 1 13 13 VAL CG1 C 13 21.098 0.000 0.5 2 . . . . 13 VAL CG1 . 18236 1 74 . 1 1 13 13 VAL CG2 C 13 20.221 0.000 0.5 2 . . . . 13 VAL CG2 . 18236 1 75 . 1 1 13 13 VAL N N 15 114.539 0.032 0.5 1 . . . . 13 VAL N . 18236 1 76 . 1 1 14 14 THR H H 1 8.140 0.004 0.1 1 . . . . 14 THR H . 18236 1 77 . 1 1 14 14 THR C C 13 175.457 0.000 0.5 1 . . . . 14 THR C . 18236 1 78 . 1 1 14 14 THR CA C 13 61.510 0.038 0.5 1 . . . . 14 THR CA . 18236 1 79 . 1 1 14 14 THR CB C 13 70.478 0.009 0.5 1 . . . . 14 THR CB . 18236 1 80 . 1 1 14 14 THR CG2 C 13 20.656 0.000 0.5 1 . . . . 14 THR CG2 . 18236 1 81 . 1 1 14 14 THR N N 15 117.534 0.026 0.5 1 . . . . 14 THR N . 18236 1 82 . 1 1 15 15 ALA H H 1 8.429 0.002 0.1 1 . . . . 15 ALA H . 18236 1 83 . 1 1 15 15 ALA C C 13 177.761 0.000 0.5 1 . . . . 15 ALA C . 18236 1 84 . 1 1 15 15 ALA CA C 13 52.223 0.026 0.5 1 . . . . 15 ALA CA . 18236 1 85 . 1 1 15 15 ALA CB C 13 18.296 0.014 0.5 1 . . . . 15 ALA CB . 18236 1 86 . 1 1 15 15 ALA N N 15 121.888 0.030 0.5 1 . . . . 15 ALA N . 18236 1 87 . 1 1 16 16 VAL H H 1 8.349 0.001 0.1 1 . . . . 16 VAL H . 18236 1 88 . 1 1 16 16 VAL C C 13 176.023 0.000 0.5 1 . . . . 16 VAL C . 18236 1 89 . 1 1 16 16 VAL CA C 13 63.456 0.015 0.5 1 . . . . 16 VAL CA . 18236 1 90 . 1 1 16 16 VAL CB C 13 31.150 0.010 0.5 1 . . . . 16 VAL CB . 18236 1 91 . 1 1 16 16 VAL CG1 C 13 20.651 0.000 0.5 2 . . . . 16 VAL CG1 . 18236 1 92 . 1 1 16 16 VAL CG2 C 13 20.651 0.000 0.5 2 . . . . 16 VAL CG2 . 18236 1 93 . 1 1 16 16 VAL N N 15 121.790 0.034 0.5 1 . . . . 16 VAL N . 18236 1 94 . 1 1 17 17 LYS H H 1 9.430 0.005 0.1 1 . . . . 17 LYS H . 18236 1 95 . 1 1 17 17 LYS C C 13 173.497 0.000 0.5 1 . . . . 17 LYS C . 18236 1 96 . 1 1 17 17 LYS CA C 13 55.140 0.016 0.5 1 . . . . 17 LYS CA . 18236 1 97 . 1 1 17 17 LYS CB C 13 34.729 0.007 0.5 1 . . . . 17 LYS CB . 18236 1 98 . 1 1 17 17 LYS CG C 13 25.274 0.000 0.5 4 . . . . 17 LYS CG . 18236 1 99 . 1 1 17 17 LYS CD C 13 25.274 0.000 0.5 4 . . . . 17 LYS CD . 18236 1 100 . 1 1 17 17 LYS CE C 13 41.109 0.000 0.5 1 . . . . 17 LYS CE . 18236 1 101 . 1 1 17 17 LYS N N 15 130.547 0.036 0.5 1 . . . . 17 LYS N . 18236 1 102 . 1 1 18 18 ASP H H 1 7.124 0.003 0.1 1 . . . . 18 ASP H . 18236 1 103 . 1 1 18 18 ASP C C 13 176.034 0.000 0.5 1 . . . . 18 ASP C . 18236 1 104 . 1 1 18 18 ASP CA C 13 51.296 0.036 0.5 1 . . . . 18 ASP CA . 18236 1 105 . 1 1 18 18 ASP CB C 13 42.923 0.159 0.5 1 . . . . 18 ASP CB . 18236 1 106 . 1 1 18 18 ASP N N 15 113.831 0.021 0.5 1 . . . . 18 ASP N . 18236 1 107 . 1 1 19 19 GLN H H 1 8.089 0.007 0.1 1 . . . . 19 GLN H . 18236 1 108 . 1 1 19 19 GLN C C 13 178.743 0.000 0.5 1 . . . . 19 GLN C . 18236 1 109 . 1 1 19 19 GLN CA C 13 55.779 0.011 0.5 1 . . . . 19 GLN CA . 18236 1 110 . 1 1 19 19 GLN CB C 13 29.437 0.015 0.5 1 . . . . 19 GLN CB . 18236 1 111 . 1 1 19 19 GLN CG C 13 32.919 0.000 0.5 1 . . . . 19 GLN CG . 18236 1 112 . 1 1 19 19 GLN N N 15 123.178 0.038 0.5 1 . . . . 19 GLN N . 18236 1 113 . 1 1 20 20 GLY H H 1 8.678 0.002 0.1 1 . . . . 20 GLY H . 18236 1 114 . 1 1 20 20 GLY C C 13 174.765 0.000 0.5 1 . . . . 20 GLY C . 18236 1 115 . 1 1 20 20 GLY CA C 13 45.841 0.009 0.5 1 . . . . 20 GLY CA . 18236 1 116 . 1 1 20 20 GLY N N 15 111.421 0.034 0.5 1 . . . . 20 GLY N . 18236 1 117 . 1 1 21 21 GLN H H 1 8.883 0.005 0.1 1 . . . . 21 GLN H . 18236 1 118 . 1 1 21 21 GLN HE21 H 1 7.514 0.003 0.1 2 . . . . 21 GLN HE21 . 18236 1 119 . 1 1 21 21 GLN HE22 H 1 6.732 0.004 0.1 2 . . . . 21 GLN HE22 . 18236 1 120 . 1 1 21 21 GLN C C 13 174.493 0.000 0.5 1 . . . . 21 GLN C . 18236 1 121 . 1 1 21 21 GLN CA C 13 54.648 0.023 0.5 1 . . . . 21 GLN CA . 18236 1 122 . 1 1 21 21 GLN CB C 13 27.128 0.015 0.5 1 . . . . 21 GLN CB . 18236 1 123 . 1 1 21 21 GLN CG C 13 33.410 0.072 0.5 1 . . . . 21 GLN CG . 18236 1 124 . 1 1 21 21 GLN CD C 13 180.391 0.004 0.5 1 . . . . 21 GLN CD . 18236 1 125 . 1 1 21 21 GLN N N 15 123.160 0.037 0.5 1 . . . . 21 GLN N . 18236 1 126 . 1 1 21 21 GLN NE2 N 15 112.236 0.234 0.5 1 . . . . 21 GLN NE2 . 18236 1 127 . 1 1 22 22 CYS H H 1 7.074 0.004 0.1 1 . . . . 22 CYS H . 18236 1 128 . 1 1 22 22 CYS C C 13 174.926 0.000 0.5 1 . . . . 22 CYS C . 18236 1 129 . 1 1 22 22 CYS CA C 13 54.680 0.009 0.5 1 . . . . 22 CYS CA . 18236 1 130 . 1 1 22 22 CYS CB C 13 45.545 0.074 0.5 1 . . . . 22 CYS CB . 18236 1 131 . 1 1 22 22 CYS N N 15 117.245 0.015 0.5 1 . . . . 22 CYS N . 18236 1 132 . 1 1 23 23 GLY H H 1 8.620 0.002 0.1 1 . . . . 23 GLY H . 18236 1 133 . 1 1 23 23 GLY C C 13 174.350 0.000 0.5 1 . . . . 23 GLY C . 18236 1 134 . 1 1 23 23 GLY CA C 13 47.866 0.039 0.5 1 . . . . 23 GLY CA . 18236 1 135 . 1 1 23 23 GLY N N 15 121.070 0.043 0.5 1 . . . . 23 GLY N . 18236 1 136 . 1 1 24 24 SER H H 1 8.692 0.006 0.1 1 . . . . 24 SER H . 18236 1 137 . 1 1 24 24 SER C C 13 176.009 0.000 0.5 1 . . . . 24 SER C . 18236 1 138 . 1 1 24 24 SER CA C 13 55.873 0.000 0.5 1 . . . . 24 SER CA . 18236 1 139 . 1 1 24 24 SER CB C 13 62.124 0.000 0.5 1 . . . . 24 SER CB . 18236 1 140 . 1 1 24 24 SER N N 15 111.931 0.049 0.5 1 . . . . 24 SER N . 18236 1 141 . 1 1 25 25 CYS H H 1 7.135 0.002 0.1 1 . . . . 25 CYS H . 18236 1 142 . 1 1 25 25 CYS C C 13 172.428 0.000 0.5 1 . . . . 25 CYS C . 18236 1 143 . 1 1 25 25 CYS CA C 13 59.260 0.024 0.5 1 . . . . 25 CYS CA . 18236 1 144 . 1 1 25 25 CYS CB C 13 35.420 0.028 0.5 1 . . . . 25 CYS CB . 18236 1 145 . 1 1 25 25 CYS N N 15 120.393 0.028 0.5 1 . . . . 25 CYS N . 18236 1 146 . 1 1 26 26 TRP H H 1 7.111 0.002 0.1 1 . . . . 26 TRP H . 18236 1 147 . 1 1 26 26 TRP C C 13 174.589 0.000 0.5 1 . . . . 26 TRP C . 18236 1 148 . 1 1 26 26 TRP CA C 13 56.461 0.073 0.5 1 . . . . 26 TRP CA . 18236 1 149 . 1 1 26 26 TRP CB C 13 27.117 0.015 0.5 1 . . . . 26 TRP CB . 18236 1 150 . 1 1 26 26 TRP N N 15 120.810 0.024 0.5 1 . . . . 26 TRP N . 18236 1 151 . 1 1 27 27 ALA H H 1 5.979 0.005 0.1 1 . . . . 27 ALA H . 18236 1 152 . 1 1 27 27 ALA CA C 13 53.052 0.000 0.5 1 . . . . 27 ALA CA . 18236 1 153 . 1 1 27 27 ALA CB C 13 16.402 0.000 0.5 1 . . . . 27 ALA CB . 18236 1 154 . 1 1 27 27 ALA N N 15 124.906 0.028 0.5 1 . . . . 27 ALA N . 18236 1 155 . 1 1 36 36 CYS H H 1 7.910 0.000 0.1 1 . . . . 36 CYS H . 18236 1 156 . 1 1 36 36 CYS N N 15 116.900 0.000 0.5 1 . . . . 36 CYS N . 18236 1 157 . 1 1 40 40 LEU C C 13 177.320 0.000 0.5 1 . . . . 40 LEU C . 18236 1 158 . 1 1 40 40 LEU CA C 13 56.277 0.008 0.5 1 . . . . 40 LEU CA . 18236 1 159 . 1 1 40 40 LEU CB C 13 39.819 0.032 0.5 1 . . . . 40 LEU CB . 18236 1 160 . 1 1 41 41 ALA H H 1 7.344 0.003 0.1 1 . . . . 41 ALA H . 18236 1 161 . 1 1 41 41 ALA C C 13 175.892 0.000 0.5 1 . . . . 41 ALA C . 18236 1 162 . 1 1 41 41 ALA CA C 13 51.510 0.150 0.5 1 . . . . 41 ALA CA . 18236 1 163 . 1 1 41 41 ALA CB C 13 17.757 0.037 0.5 1 . . . . 41 ALA CB . 18236 1 164 . 1 1 41 41 ALA N N 15 120.953 0.060 0.5 1 . . . . 41 ALA N . 18236 1 165 . 1 1 42 42 GLY H H 1 7.706 0.003 0.1 1 . . . . 42 GLY H . 18236 1 166 . 1 1 42 42 GLY C C 13 172.908 0.000 0.5 1 . . . . 42 GLY C . 18236 1 167 . 1 1 42 42 GLY CA C 13 44.698 0.024 0.5 1 . . . . 42 GLY CA . 18236 1 168 . 1 1 42 42 GLY N N 15 106.205 0.024 0.5 1 . . . . 42 GLY N . 18236 1 169 . 1 1 43 43 HIS H H 1 6.843 0.002 0.1 1 . . . . 43 HIS H . 18236 1 170 . 1 1 43 43 HIS CA C 13 52.179 0.000 0.5 1 . . . . 43 HIS CA . 18236 1 171 . 1 1 43 43 HIS CB C 13 27.644 0.000 0.5 1 . . . . 43 HIS CB . 18236 1 172 . 1 1 43 43 HIS N N 15 117.955 0.013 0.5 1 . . . . 43 HIS N . 18236 1 173 . 1 1 44 44 PRO C C 13 177.179 0.000 0.5 1 . . . . 44 PRO C . 18236 1 174 . 1 1 44 44 PRO CA C 13 62.552 0.062 0.5 1 . . . . 44 PRO CA . 18236 1 175 . 1 1 44 44 PRO CB C 13 31.088 0.047 0.5 1 . . . . 44 PRO CB . 18236 1 176 . 1 1 45 45 LEU H H 1 9.084 0.001 0.1 1 . . . . 45 LEU H . 18236 1 177 . 1 1 45 45 LEU C C 13 176.804 0.000 0.5 1 . . . . 45 LEU C . 18236 1 178 . 1 1 45 45 LEU CA C 13 56.958 0.008 0.5 1 . . . . 45 LEU CA . 18236 1 179 . 1 1 45 45 LEU CB C 13 39.985 0.004 0.5 1 . . . . 45 LEU CB . 18236 1 180 . 1 1 45 45 LEU N N 15 124.873 0.018 0.5 1 . . . . 45 LEU N . 18236 1 181 . 1 1 46 46 THR H H 1 9.453 0.002 0.1 1 . . . . 46 THR H . 18236 1 182 . 1 1 46 46 THR C C 13 172.542 0.000 0.5 1 . . . . 46 THR C . 18236 1 183 . 1 1 46 46 THR CA C 13 61.501 0.046 0.5 1 . . . . 46 THR CA . 18236 1 184 . 1 1 46 46 THR CB C 13 71.666 0.004 0.5 1 . . . . 46 THR CB . 18236 1 185 . 1 1 46 46 THR CG2 C 13 19.067 0.000 0.5 1 . . . . 46 THR CG2 . 18236 1 186 . 1 1 46 46 THR N N 15 127.437 0.012 0.5 1 . . . . 46 THR N . 18236 1 187 . 1 1 47 47 ASN H H 1 9.026 0.002 0.1 1 . . . . 47 ASN H . 18236 1 188 . 1 1 47 47 ASN HD21 H 1 7.735 0.005 0.1 2 . . . . 47 ASN HD21 . 18236 1 189 . 1 1 47 47 ASN HD22 H 1 6.949 0.004 0.1 2 . . . . 47 ASN HD22 . 18236 1 190 . 1 1 47 47 ASN C C 13 176.226 0.000 0.5 1 . . . . 47 ASN C . 18236 1 191 . 1 1 47 47 ASN CA C 13 52.961 0.092 0.5 1 . . . . 47 ASN CA . 18236 1 192 . 1 1 47 47 ASN CB C 13 37.650 0.030 0.5 1 . . . . 47 ASN CB . 18236 1 193 . 1 1 47 47 ASN CG C 13 176.334 0.006 0.5 1 . . . . 47 ASN CG . 18236 1 194 . 1 1 47 47 ASN N N 15 125.526 0.025 0.5 1 . . . . 47 ASN N . 18236 1 195 . 1 1 47 47 ASN ND2 N 15 112.840 0.216 0.5 1 . . . . 47 ASN ND2 . 18236 1 196 . 1 1 48 48 LEU H H 1 10.976 0.010 0.1 1 . . . . 48 LEU H . 18236 1 197 . 1 1 48 48 LEU CA C 13 53.951 0.000 0.5 1 . . . . 48 LEU CA . 18236 1 198 . 1 1 48 48 LEU CB C 13 42.170 0.000 0.5 1 . . . . 48 LEU CB . 18236 1 199 . 1 1 48 48 LEU N N 15 131.336 0.050 0.5 1 . . . . 48 LEU N . 18236 1 200 . 1 1 49 49 SER C C 13 174.382 0.000 0.5 1 . . . . 49 SER C . 18236 1 201 . 1 1 49 49 SER CA C 13 57.026 0.030 0.5 1 . . . . 49 SER CA . 18236 1 202 . 1 1 49 49 SER CB C 13 62.819 0.016 0.5 1 . . . . 49 SER CB . 18236 1 203 . 1 1 50 50 GLU H H 1 8.096 0.012 0.1 1 . . . . 50 GLU H . 18236 1 204 . 1 1 50 50 GLU C C 13 180.292 0.000 0.5 1 . . . . 50 GLU C . 18236 1 205 . 1 1 50 50 GLU CA C 13 61.027 0.044 0.5 1 . . . . 50 GLU CA . 18236 1 206 . 1 1 50 50 GLU CB C 13 27.649 0.014 0.5 1 . . . . 50 GLU CB . 18236 1 207 . 1 1 50 50 GLU CG C 13 34.674 0.000 0.5 1 . . . . 50 GLU CG . 18236 1 208 . 1 1 50 50 GLU N N 15 126.003 0.042 0.5 1 . . . . 50 GLU N . 18236 1 209 . 1 1 51 51 GLN H H 1 9.439 0.007 0.1 1 . . . . 51 GLN H . 18236 1 210 . 1 1 51 51 GLN C C 13 175.792 0.000 0.5 1 . . . . 51 GLN C . 18236 1 211 . 1 1 51 51 GLN CA C 13 56.905 0.033 0.5 1 . . . . 51 GLN CA . 18236 1 212 . 1 1 51 51 GLN CB C 13 28.274 0.025 0.5 1 . . . . 51 GLN CB . 18236 1 213 . 1 1 51 51 GLN CG C 13 33.484 0.000 0.5 1 . . . . 51 GLN CG . 18236 1 214 . 1 1 51 51 GLN N N 15 121.200 0.018 0.5 1 . . . . 51 GLN N . 18236 1 215 . 1 1 52 52 MET H H 1 7.409 0.001 0.1 1 . . . . 52 MET H . 18236 1 216 . 1 1 52 52 MET HE1 H 1 2.264 0.000 0.1 1 . . . . 52 MET HE . 18236 1 217 . 1 1 52 52 MET HE2 H 1 2.264 0.000 0.1 1 . . . . 52 MET HE . 18236 1 218 . 1 1 52 52 MET HE3 H 1 2.264 0.000 0.1 1 . . . . 52 MET HE . 18236 1 219 . 1 1 52 52 MET C C 13 177.431 0.000 0.5 1 . . . . 52 MET C . 18236 1 220 . 1 1 52 52 MET CA C 13 58.223 0.048 0.5 1 . . . . 52 MET CA . 18236 1 221 . 1 1 52 52 MET CB C 13 31.747 0.010 0.5 1 . . . . 52 MET CB . 18236 1 222 . 1 1 52 52 MET CG C 13 30.506 0.000 0.5 1 . . . . 52 MET CG . 18236 1 223 . 1 1 52 52 MET CE C 13 18.465 0.000 0.5 1 . . . . 52 MET CE . 18236 1 224 . 1 1 52 52 MET N N 15 115.576 0.021 0.5 1 . . . . 52 MET N . 18236 1 225 . 1 1 53 53 LEU H H 1 6.350 0.004 0.1 1 . . . . 53 LEU H . 18236 1 226 . 1 1 53 53 LEU C C 13 178.323 0.000 0.5 1 . . . . 53 LEU C . 18236 1 227 . 1 1 53 53 LEU CA C 13 55.729 0.025 0.5 1 . . . . 53 LEU CA . 18236 1 228 . 1 1 53 53 LEU CB C 13 41.213 0.039 0.5 1 . . . . 53 LEU CB . 18236 1 229 . 1 1 53 53 LEU CD1 C 13 25.281 0.000 0.5 2 . . . . 53 LEU CD1 . 18236 1 230 . 1 1 53 53 LEU CD2 C 13 25.281 0.000 0.5 2 . . . . 53 LEU CD2 . 18236 1 231 . 1 1 53 53 LEU N N 15 114.332 0.058 0.5 1 . . . . 53 LEU N . 18236 1 232 . 1 1 54 54 VAL H H 1 7.835 0.007 0.1 1 . . . . 54 VAL H . 18236 1 233 . 1 1 54 54 VAL C C 13 177.768 0.000 0.5 1 . . . . 54 VAL C . 18236 1 234 . 1 1 54 54 VAL CA C 13 66.901 0.033 0.5 1 . . . . 54 VAL CA . 18236 1 235 . 1 1 54 54 VAL CB C 13 30.634 0.016 0.5 1 . . . . 54 VAL CB . 18236 1 236 . 1 1 54 54 VAL CG1 C 13 22.633 0.000 0.5 2 . . . . 54 VAL CG1 . 18236 1 237 . 1 1 54 54 VAL CG2 C 13 20.685 0.000 0.5 2 . . . . 54 VAL CG2 . 18236 1 238 . 1 1 54 54 VAL N N 15 118.733 0.066 0.5 1 . . . . 54 VAL N . 18236 1 239 . 1 1 55 55 SER H H 1 8.693 0.003 0.1 1 . . . . 55 SER H . 18236 1 240 . 1 1 55 55 SER C C 13 175.265 0.000 0.5 1 . . . . 55 SER C . 18236 1 241 . 1 1 55 55 SER CA C 13 62.371 0.062 0.5 1 . . . . 55 SER CA . 18236 1 242 . 1 1 55 55 SER CB C 13 64.046 0.078 0.5 1 . . . . 55 SER CB . 18236 1 243 . 1 1 55 55 SER N N 15 109.578 0.044 0.5 1 . . . . 55 SER N . 18236 1 244 . 1 1 56 56 CYS H H 1 7.305 0.002 0.1 1 . . . . 56 CYS H . 18236 1 245 . 1 1 56 56 CYS C C 13 173.705 0.000 0.5 1 . . . . 56 CYS C . 18236 1 246 . 1 1 56 56 CYS CA C 13 55.869 0.018 0.5 1 . . . . 56 CYS CA . 18236 1 247 . 1 1 56 56 CYS CB C 13 45.560 0.073 0.5 1 . . . . 56 CYS CB . 18236 1 248 . 1 1 56 56 CYS N N 15 114.261 0.031 0.5 1 . . . . 56 CYS N . 18236 1 249 . 1 1 57 57 ASP H H 1 7.145 0.003 0.1 1 . . . . 57 ASP H . 18236 1 250 . 1 1 57 57 ASP C C 13 176.361 0.000 0.5 1 . . . . 57 ASP C . 18236 1 251 . 1 1 57 57 ASP CA C 13 51.110 0.036 0.5 1 . . . . 57 ASP CA . 18236 1 252 . 1 1 57 57 ASP CB C 13 37.313 0.038 0.5 1 . . . . 57 ASP CB . 18236 1 253 . 1 1 57 57 ASP N N 15 116.093 0.026 0.5 1 . . . . 57 ASP N . 18236 1 254 . 1 1 58 58 LYS H H 1 7.327 0.004 0.1 1 . . . . 58 LYS H . 18236 1 255 . 1 1 58 58 LYS C C 13 177.415 0.000 0.5 1 . . . . 58 LYS C . 18236 1 256 . 1 1 58 58 LYS CA C 13 55.670 0.011 0.5 1 . . . . 58 LYS CA . 18236 1 257 . 1 1 58 58 LYS CB C 13 29.552 0.003 0.5 1 . . . . 58 LYS CB . 18236 1 258 . 1 1 58 58 LYS CG C 13 23.140 0.000 0.5 1 . . . . 58 LYS CG . 18236 1 259 . 1 1 58 58 LYS CD C 13 27.168 0.000 0.5 1 . . . . 58 LYS CD . 18236 1 260 . 1 1 58 58 LYS N N 15 125.069 0.030 0.5 1 . . . . 58 LYS N . 18236 1 261 . 1 1 59 59 THR H H 1 8.190 0.002 0.1 1 . . . . 59 THR H . 18236 1 262 . 1 1 59 59 THR C C 13 173.723 0.000 0.5 1 . . . . 59 THR C . 18236 1 263 . 1 1 59 59 THR CA C 13 62.691 0.075 0.5 1 . . . . 59 THR CA . 18236 1 264 . 1 1 59 59 THR CB C 13 68.066 0.023 0.5 1 . . . . 59 THR CB . 18236 1 265 . 1 1 59 59 THR CG2 C 13 21.808 0.000 0.5 1 . . . . 59 THR CG2 . 18236 1 266 . 1 1 59 59 THR N N 15 113.614 0.020 0.5 1 . . . . 59 THR N . 18236 1 267 . 1 1 60 60 ASP H H 1 6.859 0.001 0.1 1 . . . . 60 ASP H . 18236 1 268 . 1 1 60 60 ASP C C 13 173.322 0.000 0.5 1 . . . . 60 ASP C . 18236 1 269 . 1 1 60 60 ASP CA C 13 53.250 0.070 0.5 1 . . . . 60 ASP CA . 18236 1 270 . 1 1 60 60 ASP CB C 13 42.190 0.053 0.5 1 . . . . 60 ASP CB . 18236 1 271 . 1 1 60 60 ASP N N 15 121.810 0.022 0.5 1 . . . . 60 ASP N . 18236 1 272 . 1 1 61 61 SER H H 1 7.564 0.002 0.1 1 . . . . 61 SER H . 18236 1 273 . 1 1 61 61 SER C C 13 176.772 0.000 0.5 1 . . . . 61 SER C . 18236 1 274 . 1 1 61 61 SER CA C 13 56.171 0.047 0.5 1 . . . . 61 SER CA . 18236 1 275 . 1 1 61 61 SER CB C 13 62.741 0.025 0.5 1 . . . . 61 SER CB . 18236 1 276 . 1 1 61 61 SER N N 15 111.284 0.026 0.5 1 . . . . 61 SER N . 18236 1 277 . 1 1 62 62 GLY H H 1 8.614 0.002 0.1 1 . . . . 62 GLY H . 18236 1 278 . 1 1 62 62 GLY C C 13 176.212 0.000 0.5 1 . . . . 62 GLY C . 18236 1 279 . 1 1 62 62 GLY CA C 13 48.099 0.030 0.5 1 . . . . 62 GLY CA . 18236 1 280 . 1 1 62 62 GLY N N 15 111.010 0.013 0.5 1 . . . . 62 GLY N . 18236 1 281 . 1 1 63 63 CYS H H 1 9.562 0.002 0.1 1 . . . . 63 CYS H . 18236 1 282 . 1 1 63 63 CYS C C 13 175.472 0.000 0.5 1 . . . . 63 CYS C . 18236 1 283 . 1 1 63 63 CYS CA C 13 54.839 0.067 0.5 1 . . . . 63 CYS CA . 18236 1 284 . 1 1 63 63 CYS CB C 13 39.384 0.016 0.5 1 . . . . 63 CYS CB . 18236 1 285 . 1 1 63 63 CYS N N 15 123.629 0.026 0.5 1 . . . . 63 CYS N . 18236 1 286 . 1 1 64 64 SER H H 1 8.794 0.005 0.1 1 . . . . 64 SER H . 18236 1 287 . 1 1 64 64 SER C C 13 172.702 0.000 0.5 1 . . . . 64 SER C . 18236 1 288 . 1 1 64 64 SER CA C 13 58.051 0.010 0.5 1 . . . . 64 SER CA . 18236 1 289 . 1 1 64 64 SER CB C 13 62.138 0.054 0.5 1 . . . . 64 SER CB . 18236 1 290 . 1 1 64 64 SER N N 15 114.724 0.029 0.5 1 . . . . 64 SER N . 18236 1 291 . 1 1 65 65 GLY H H 1 7.007 0.003 0.1 1 . . . . 65 GLY H . 18236 1 292 . 1 1 65 65 GLY C C 13 171.873 0.000 0.5 1 . . . . 65 GLY C . 18236 1 293 . 1 1 65 65 GLY CA C 13 44.239 0.076 0.5 1 . . . . 65 GLY CA . 18236 1 294 . 1 1 65 65 GLY N N 15 106.477 0.018 0.5 1 . . . . 65 GLY N . 18236 1 295 . 1 1 66 66 GLY H H 1 7.962 0.002 0.1 1 . . . . 66 GLY H . 18236 1 296 . 1 1 66 66 GLY C C 13 170.547 0.000 0.5 1 . . . . 66 GLY C . 18236 1 297 . 1 1 66 66 GLY CA C 13 44.475 0.101 0.5 1 . . . . 66 GLY CA . 18236 1 298 . 1 1 66 66 GLY N N 15 104.973 0.008 0.5 1 . . . . 66 GLY N . 18236 1 299 . 1 1 67 67 LEU H H 1 7.590 0.005 0.1 1 . . . . 67 LEU H . 18236 1 300 . 1 1 67 67 LEU C C 13 176.029 0.000 0.5 1 . . . . 67 LEU C . 18236 1 301 . 1 1 67 67 LEU CA C 13 53.026 0.009 0.5 1 . . . . 67 LEU CA . 18236 1 302 . 1 1 67 67 LEU CB C 13 43.616 0.101 0.5 1 . . . . 67 LEU CB . 18236 1 303 . 1 1 67 67 LEU CD1 C 13 25.274 0.000 0.5 2 . . . . 67 LEU CD1 . 18236 1 304 . 1 1 67 67 LEU CD2 C 13 22.308 0.000 0.5 2 . . . . 67 LEU CD2 . 18236 1 305 . 1 1 67 67 LEU N N 15 117.517 0.011 0.5 1 . . . . 67 LEU N . 18236 1 306 . 1 1 68 68 MET H H 1 8.573 0.007 0.1 1 . . . . 68 MET H . 18236 1 307 . 1 1 68 68 MET HE1 H 1 2.129 0.000 0.1 1 . . . . 68 MET HE . 18236 1 308 . 1 1 68 68 MET HE2 H 1 2.129 0.000 0.1 1 . . . . 68 MET HE . 18236 1 309 . 1 1 68 68 MET HE3 H 1 2.129 0.000 0.1 1 . . . . 68 MET HE . 18236 1 310 . 1 1 68 68 MET C C 13 176.129 0.000 0.5 1 . . . . 68 MET C . 18236 1 311 . 1 1 68 68 MET CA C 13 63.395 0.044 0.5 1 . . . . 68 MET CA . 18236 1 312 . 1 1 68 68 MET CB C 13 26.953 0.004 0.5 1 . . . . 68 MET CB . 18236 1 313 . 1 1 68 68 MET CG C 13 33.550 0.000 0.5 1 . . . . 68 MET CG . 18236 1 314 . 1 1 68 68 MET CE C 13 16.881 0.000 0.5 1 . . . . 68 MET CE . 18236 1 315 . 1 1 68 68 MET N N 15 125.505 0.028 0.5 1 . . . . 68 MET N . 18236 1 316 . 1 1 69 69 ASN H H 1 9.032 0.009 0.1 1 . . . . 69 ASN H . 18236 1 317 . 1 1 69 69 ASN HD21 H 1 7.319 0.001 0.1 2 . . . . 69 ASN HD21 . 18236 1 318 . 1 1 69 69 ASN HD22 H 1 7.266 0.009 0.1 2 . . . . 69 ASN HD22 . 18236 1 319 . 1 1 69 69 ASN C C 13 177.788 0.000 0.5 1 . . . . 69 ASN C . 18236 1 320 . 1 1 69 69 ASN CA C 13 55.838 0.058 0.5 1 . . . . 69 ASN CA . 18236 1 321 . 1 1 69 69 ASN CB C 13 36.575 0.105 0.5 1 . . . . 69 ASN CB . 18236 1 322 . 1 1 69 69 ASN CG C 13 175.218 0.015 0.5 1 . . . . 69 ASN CG . 18236 1 323 . 1 1 69 69 ASN N N 15 114.356 0.038 0.5 1 . . . . 69 ASN N . 18236 1 324 . 1 1 69 69 ASN ND2 N 15 112.380 0.225 0.5 1 . . . . 69 ASN ND2 . 18236 1 325 . 1 1 70 70 ASN H H 1 6.255 0.004 0.1 1 . . . . 70 ASN H . 18236 1 326 . 1 1 70 70 ASN HD21 H 1 6.727 0.017 0.1 2 . . . . 70 ASN HD21 . 18236 1 327 . 1 1 70 70 ASN HD22 H 1 6.693 0.002 0.1 2 . . . . 70 ASN HD22 . 18236 1 328 . 1 1 70 70 ASN C C 13 177.656 0.000 0.5 1 . . . . 70 ASN C . 18236 1 329 . 1 1 70 70 ASN CA C 13 54.613 0.029 0.5 1 . . . . 70 ASN CA . 18236 1 330 . 1 1 70 70 ASN CB C 13 37.393 0.118 0.5 1 . . . . 70 ASN CB . 18236 1 331 . 1 1 70 70 ASN CG C 13 176.580 0.015 0.5 1 . . . . 70 ASN CG . 18236 1 332 . 1 1 70 70 ASN N N 15 116.889 0.020 0.5 1 . . . . 70 ASN N . 18236 1 333 . 1 1 70 70 ASN ND2 N 15 109.591 0.241 0.5 1 . . . . 70 ASN ND2 . 18236 1 334 . 1 1 71 71 ALA H H 1 7.712 0.004 0.1 1 . . . . 71 ALA H . 18236 1 335 . 1 1 71 71 ALA C C 13 179.843 0.000 0.5 1 . . . . 71 ALA C . 18236 1 336 . 1 1 71 71 ALA CA C 13 54.509 0.094 0.5 1 . . . . 71 ALA CA . 18236 1 337 . 1 1 71 71 ALA CB C 13 17.077 0.038 0.5 1 . . . . 71 ALA CB . 18236 1 338 . 1 1 71 71 ALA N N 15 125.366 0.035 0.5 1 . . . . 71 ALA N . 18236 1 339 . 1 1 72 72 PHE H H 1 8.069 0.004 0.1 1 . . . . 72 PHE H . 18236 1 340 . 1 1 72 72 PHE C C 13 179.209 0.000 0.5 1 . . . . 72 PHE C . 18236 1 341 . 1 1 72 72 PHE CA C 13 58.445 0.083 0.5 1 . . . . 72 PHE CA . 18236 1 342 . 1 1 72 72 PHE CB C 13 37.651 0.061 0.5 1 . . . . 72 PHE CB . 18236 1 343 . 1 1 72 72 PHE N N 15 113.788 0.047 0.5 1 . . . . 72 PHE N . 18236 1 344 . 1 1 73 73 GLU H H 1 7.575 0.006 0.1 1 . . . . 73 GLU H . 18236 1 345 . 1 1 73 73 GLU C C 13 177.258 0.000 0.5 1 . . . . 73 GLU C . 18236 1 346 . 1 1 73 73 GLU CA C 13 58.688 0.012 0.5 1 . . . . 73 GLU CA . 18236 1 347 . 1 1 73 73 GLU CB C 13 27.891 0.392 0.5 1 . . . . 73 GLU CB . 18236 1 348 . 1 1 73 73 GLU CG C 13 34.649 0.000 0.5 1 . . . . 73 GLU CG . 18236 1 349 . 1 1 73 73 GLU N N 15 118.598 0.068 0.5 1 . . . . 73 GLU N . 18236 1 350 . 1 1 74 74 TRP H H 1 8.924 0.006 0.1 1 . . . . 74 TRP H . 18236 1 351 . 1 1 74 74 TRP CA C 13 62.743 0.000 0.5 1 . . . . 74 TRP CA . 18236 1 352 . 1 1 74 74 TRP CB C 13 25.316 0.000 0.5 1 . . . . 74 TRP CB . 18236 1 353 . 1 1 74 74 TRP N N 15 122.206 0.012 0.5 1 . . . . 74 TRP N . 18236 1 354 . 1 1 76 76 VAL C C 13 176.768 0.000 0.5 1 . . . . 76 VAL C . 18236 1 355 . 1 1 76 76 VAL CA C 13 66.668 0.030 0.5 1 . . . . 76 VAL CA . 18236 1 356 . 1 1 76 76 VAL CB C 13 31.831 0.055 0.5 1 . . . . 76 VAL CB . 18236 1 357 . 1 1 76 76 VAL CG1 C 13 21.880 0.000 0.5 2 . . . . 76 VAL CG1 . 18236 1 358 . 1 1 76 76 VAL CG2 C 13 20.203 0.000 0.5 2 . . . . 76 VAL CG2 . 18236 1 359 . 1 1 77 77 GLN H H 1 8.972 0.003 0.1 1 . . . . 77 GLN H . 18236 1 360 . 1 1 77 77 GLN HE21 H 1 7.594 0.007 0.1 2 . . . . 77 GLN HE21 . 18236 1 361 . 1 1 77 77 GLN HE22 H 1 6.851 0.003 0.1 2 . . . . 77 GLN HE22 . 18236 1 362 . 1 1 77 77 GLN C C 13 178.094 0.000 0.5 1 . . . . 77 GLN C . 18236 1 363 . 1 1 77 77 GLN CA C 13 57.771 0.062 0.5 1 . . . . 77 GLN CA . 18236 1 364 . 1 1 77 77 GLN CB C 13 28.239 0.028 0.5 1 . . . . 77 GLN CB . 18236 1 365 . 1 1 77 77 GLN CG C 13 33.487 0.098 0.5 1 . . . . 77 GLN CG . 18236 1 366 . 1 1 77 77 GLN CD C 13 178.985 0.010 0.5 1 . . . . 77 GLN CD . 18236 1 367 . 1 1 77 77 GLN N N 15 115.579 0.050 0.5 1 . . . . 77 GLN N . 18236 1 368 . 1 1 77 77 GLN NE2 N 15 111.753 0.177 0.5 1 . . . . 77 GLN NE2 . 18236 1 369 . 1 1 78 78 GLU H H 1 8.201 0.002 0.1 1 . . . . 78 GLU H . 18236 1 370 . 1 1 78 78 GLU C C 13 176.568 0.000 0.5 1 . . . . 78 GLU C . 18236 1 371 . 1 1 78 78 GLU CA C 13 55.268 0.048 0.5 1 . . . . 78 GLU CA . 18236 1 372 . 1 1 78 78 GLU CB C 13 28.475 0.046 0.5 1 . . . . 78 GLU CB . 18236 1 373 . 1 1 78 78 GLU CG C 13 35.126 0.000 0.5 1 . . . . 78 GLU CG . 18236 1 374 . 1 1 78 78 GLU N N 15 114.438 0.032 0.5 1 . . . . 78 GLU N . 18236 1 375 . 1 1 79 79 ASN H H 1 6.589 0.002 0.1 1 . . . . 79 ASN H . 18236 1 376 . 1 1 79 79 ASN C C 13 177.211 0.000 0.5 1 . . . . 79 ASN C . 18236 1 377 . 1 1 79 79 ASN CA C 13 51.117 0.013 0.5 1 . . . . 79 ASN CA . 18236 1 378 . 1 1 79 79 ASN CB C 13 41.580 0.016 0.5 1 . . . . 79 ASN CB . 18236 1 379 . 1 1 79 79 ASN N N 15 118.221 0.031 0.5 1 . . . . 79 ASN N . 18236 1 380 . 1 1 80 80 ASN H H 1 8.021 0.004 0.1 1 . . . . 80 ASN H . 18236 1 381 . 1 1 80 80 ASN HD21 H 1 7.473 0.004 0.1 2 . . . . 80 ASN HD21 . 18236 1 382 . 1 1 80 80 ASN HD22 H 1 6.783 0.005 0.1 2 . . . . 80 ASN HD22 . 18236 1 383 . 1 1 80 80 ASN C C 13 174.575 0.000 0.5 1 . . . . 80 ASN C . 18236 1 384 . 1 1 80 80 ASN CA C 13 54.526 0.067 0.5 1 . . . . 80 ASN CA . 18236 1 385 . 1 1 80 80 ASN CB C 13 37.019 0.098 0.5 1 . . . . 80 ASN CB . 18236 1 386 . 1 1 80 80 ASN CG C 13 178.289 0.012 0.5 1 . . . . 80 ASN CG . 18236 1 387 . 1 1 80 80 ASN N N 15 115.690 0.020 0.5 1 . . . . 80 ASN N . 18236 1 388 . 1 1 80 80 ASN ND2 N 15 112.972 0.165 0.5 1 . . . . 80 ASN ND2 . 18236 1 389 . 1 1 81 81 GLY H H 1 8.752 0.004 0.1 1 . . . . 81 GLY H . 18236 1 390 . 1 1 81 81 GLY C C 13 172.018 0.000 0.5 1 . . . . 81 GLY C . 18236 1 391 . 1 1 81 81 GLY CA C 13 45.760 0.040 0.5 1 . . . . 81 GLY CA . 18236 1 392 . 1 1 81 81 GLY N N 15 105.838 0.022 0.5 1 . . . . 81 GLY N . 18236 1 393 . 1 1 82 82 ALA H H 1 7.477 0.005 0.1 1 . . . . 82 ALA H . 18236 1 394 . 1 1 82 82 ALA C C 13 176.342 0.000 0.5 1 . . . . 82 ALA C . 18236 1 395 . 1 1 82 82 ALA CA C 13 52.564 0.186 0.5 1 . . . . 82 ALA CA . 18236 1 396 . 1 1 82 82 ALA CB C 13 19.564 0.182 0.5 1 . . . . 82 ALA CB . 18236 1 397 . 1 1 82 82 ALA N N 15 120.852 0.105 0.5 1 . . . . 82 ALA N . 18236 1 398 . 1 1 83 83 VAL H H 1 8.266 0.005 0.1 1 . . . . 83 VAL H . 18236 1 399 . 1 1 83 83 VAL C C 13 176.250 0.000 0.5 1 . . . . 83 VAL C . 18236 1 400 . 1 1 83 83 VAL CA C 13 60.396 0.016 0.5 1 . . . . 83 VAL CA . 18236 1 401 . 1 1 83 83 VAL CB C 13 32.230 0.029 0.5 1 . . . . 83 VAL CB . 18236 1 402 . 1 1 83 83 VAL N N 15 117.158 0.049 0.5 1 . . . . 83 VAL N . 18236 1 403 . 1 1 84 84 TYR H H 1 6.824 0.002 0.1 1 . . . . 84 TYR H . 18236 1 404 . 1 1 84 84 TYR C C 13 174.726 0.000 0.5 1 . . . . 84 TYR C . 18236 1 405 . 1 1 84 84 TYR CA C 13 57.220 0.070 0.5 1 . . . . 84 TYR CA . 18236 1 406 . 1 1 84 84 TYR CB C 13 38.148 0.076 0.5 1 . . . . 84 TYR CB . 18236 1 407 . 1 1 84 84 TYR N N 15 125.992 0.018 0.5 1 . . . . 84 TYR N . 18236 1 408 . 1 1 85 85 THR H H 1 8.690 0.004 0.1 1 . . . . 85 THR H . 18236 1 409 . 1 1 85 85 THR C C 13 174.632 0.000 0.5 1 . . . . 85 THR C . 18236 1 410 . 1 1 85 85 THR CA C 13 60.961 0.017 0.5 1 . . . . 85 THR CA . 18236 1 411 . 1 1 85 85 THR CB C 13 68.629 0.018 0.5 1 . . . . 85 THR CB . 18236 1 412 . 1 1 85 85 THR CG2 C 13 21.652 0.000 0.5 1 . . . . 85 THR CG2 . 18236 1 413 . 1 1 85 85 THR N N 15 108.891 0.045 0.5 1 . . . . 85 THR N . 18236 1 414 . 1 1 86 86 GLU H H 1 8.693 0.003 0.1 1 . . . . 86 GLU H . 18236 1 415 . 1 1 86 86 GLU C C 13 178.545 0.000 0.5 1 . . . . 86 GLU C . 18236 1 416 . 1 1 86 86 GLU CA C 13 58.546 0.007 0.5 1 . . . . 86 GLU CA . 18236 1 417 . 1 1 86 86 GLU CB C 13 28.754 0.002 0.5 1 . . . . 86 GLU CB . 18236 1 418 . 1 1 86 86 GLU CG C 13 34.858 0.000 0.5 1 . . . . 86 GLU CG . 18236 1 419 . 1 1 86 86 GLU N N 15 125.032 0.036 0.5 1 . . . . 86 GLU N . 18236 1 420 . 1 1 87 87 ASP H H 1 8.517 0.003 0.1 1 . . . . 87 ASP H . 18236 1 421 . 1 1 87 87 ASP C C 13 177.359 0.000 0.5 1 . . . . 87 ASP C . 18236 1 422 . 1 1 87 87 ASP CA C 13 56.214 0.016 0.5 1 . . . . 87 ASP CA . 18236 1 423 . 1 1 87 87 ASP CB C 13 39.945 0.014 0.5 1 . . . . 87 ASP CB . 18236 1 424 . 1 1 87 87 ASP N N 15 113.288 0.018 0.5 1 . . . . 87 ASP N . 18236 1 425 . 1 1 88 88 SER H H 1 7.494 0.002 0.1 1 . . . . 88 SER H . 18236 1 426 . 1 1 88 88 SER C C 13 175.163 0.000 0.5 1 . . . . 88 SER C . 18236 1 427 . 1 1 88 88 SER CA C 13 58.103 0.019 0.5 1 . . . . 88 SER CA . 18236 1 428 . 1 1 88 88 SER CB C 13 64.535 0.040 0.5 1 . . . . 88 SER CB . 18236 1 429 . 1 1 88 88 SER N N 15 109.797 0.010 0.5 1 . . . . 88 SER N . 18236 1 430 . 1 1 89 89 TYR H H 1 7.836 0.003 0.1 1 . . . . 89 TYR H . 18236 1 431 . 1 1 89 89 TYR CA C 13 54.145 0.000 0.5 1 . . . . 89 TYR CA . 18236 1 432 . 1 1 89 89 TYR CB C 13 35.373 0.000 0.5 1 . . . . 89 TYR CB . 18236 1 433 . 1 1 89 89 TYR N N 15 127.680 0.025 0.5 1 . . . . 89 TYR N . 18236 1 434 . 1 1 90 90 PRO C C 13 176.357 0.000 0.5 1 . . . . 90 PRO C . 18236 1 435 . 1 1 90 90 PRO CA C 13 63.053 0.033 0.5 1 . . . . 90 PRO CA . 18236 1 436 . 1 1 90 90 PRO CB C 13 32.354 0.030 0.5 1 . . . . 90 PRO CB . 18236 1 437 . 1 1 90 90 PRO CG C 13 26.027 0.000 0.5 1 . . . . 90 PRO CG . 18236 1 438 . 1 1 91 91 TYR H H 1 9.312 0.012 0.1 1 . . . . 91 TYR H . 18236 1 439 . 1 1 91 91 TYR C C 13 177.102 0.000 0.5 1 . . . . 91 TYR C . 18236 1 440 . 1 1 91 91 TYR CA C 13 60.254 0.086 0.5 1 . . . . 91 TYR CA . 18236 1 441 . 1 1 91 91 TYR CB C 13 37.218 0.029 0.5 1 . . . . 91 TYR CB . 18236 1 442 . 1 1 91 91 TYR N N 15 121.379 0.043 0.5 1 . . . . 91 TYR N . 18236 1 443 . 1 1 92 92 ALA H H 1 8.763 0.003 0.1 1 . . . . 92 ALA H . 18236 1 444 . 1 1 92 92 ALA CA C 13 51.042 0.000 0.5 1 . . . . 92 ALA CA . 18236 1 445 . 1 1 92 92 ALA CB C 13 20.108 0.000 0.5 1 . . . . 92 ALA CB . 18236 1 446 . 1 1 92 92 ALA N N 15 131.283 0.026 0.5 1 . . . . 92 ALA N . 18236 1 447 . 1 1 93 93 SER C C 13 175.579 0.000 0.5 1 . . . . 93 SER C . 18236 1 448 . 1 1 93 93 SER CA C 13 57.907 0.023 0.5 1 . . . . 93 SER CA . 18236 1 449 . 1 1 93 93 SER CB C 13 63.674 0.247 0.5 1 . . . . 93 SER CB . 18236 1 450 . 1 1 94 94 GLY H H 1 8.692 0.002 0.1 1 . . . . 94 GLY H . 18236 1 451 . 1 1 94 94 GLY C C 13 175.671 0.000 0.5 1 . . . . 94 GLY C . 18236 1 452 . 1 1 94 94 GLY CA C 13 47.092 0.016 0.5 1 . . . . 94 GLY CA . 18236 1 453 . 1 1 94 94 GLY N N 15 109.546 0.062 0.5 1 . . . . 94 GLY N . 18236 1 454 . 1 1 95 95 GLU H H 1 8.312 0.003 0.1 1 . . . . 95 GLU H . 18236 1 455 . 1 1 95 95 GLU C C 13 176.784 0.000 0.5 1 . . . . 95 GLU C . 18236 1 456 . 1 1 95 95 GLU CA C 13 55.761 0.014 0.5 1 . . . . 95 GLU CA . 18236 1 457 . 1 1 95 95 GLU CB C 13 27.851 0.057 0.5 1 . . . . 95 GLU CB . 18236 1 458 . 1 1 95 95 GLU CG C 13 35.802 0.000 0.5 1 . . . . 95 GLU CG . 18236 1 459 . 1 1 95 95 GLU N N 15 117.917 0.014 0.5 1 . . . . 95 GLU N . 18236 1 460 . 1 1 96 96 GLY H H 1 8.266 0.002 0.1 1 . . . . 96 GLY H . 18236 1 461 . 1 1 96 96 GLY C C 13 172.732 0.000 0.5 1 . . . . 96 GLY C . 18236 1 462 . 1 1 96 96 GLY CA C 13 45.009 0.065 0.5 1 . . . . 96 GLY CA . 18236 1 463 . 1 1 96 96 GLY N N 15 106.111 0.019 0.5 1 . . . . 96 GLY N . 18236 1 464 . 1 1 97 97 ILE H H 1 7.415 0.001 0.1 1 . . . . 97 ILE H . 18236 1 465 . 1 1 97 97 ILE C C 13 175.440 0.000 0.5 1 . . . . 97 ILE C . 18236 1 466 . 1 1 97 97 ILE CA C 13 58.961 0.037 0.5 1 . . . . 97 ILE CA . 18236 1 467 . 1 1 97 97 ILE CB C 13 38.485 0.028 0.5 1 . . . . 97 ILE CB . 18236 1 468 . 1 1 97 97 ILE CG1 C 13 25.864 0.000 0.5 4 . . . . 97 ILE CG1 . 18236 1 469 . 1 1 97 97 ILE CD1 C 13 16.473 0.000 0.5 1 . . . . 97 ILE CD1 . 18236 1 470 . 1 1 97 97 ILE N N 15 119.601 0.023 0.5 1 . . . . 97 ILE N . 18236 1 471 . 1 1 98 98 SER H H 1 8.716 0.002 0.1 1 . . . . 98 SER H . 18236 1 472 . 1 1 98 98 SER CA C 13 53.874 0.000 0.5 1 . . . . 98 SER CA . 18236 1 473 . 1 1 98 98 SER CB C 13 63.377 0.000 0.5 1 . . . . 98 SER CB . 18236 1 474 . 1 1 98 98 SER N N 15 122.101 0.019 0.5 1 . . . . 98 SER N . 18236 1 475 . 1 1 100 100 PRO C C 13 176.306 0.000 0.5 1 . . . . 100 PRO C . 18236 1 476 . 1 1 100 100 PRO CA C 13 62.151 0.004 0.5 1 . . . . 100 PRO CA . 18236 1 477 . 1 1 100 100 PRO CB C 13 31.181 0.010 0.5 1 . . . . 100 PRO CB . 18236 1 478 . 1 1 100 100 PRO CG C 13 26.273 0.000 0.5 1 . . . . 100 PRO CG . 18236 1 479 . 1 1 100 100 PRO CD C 13 49.963 0.000 0.5 1 . . . . 100 PRO CD . 18236 1 480 . 1 1 101 101 CYS H H 1 8.795 0.003 0.1 1 . . . . 101 CYS H . 18236 1 481 . 1 1 101 101 CYS C C 13 174.627 0.000 0.5 1 . . . . 101 CYS C . 18236 1 482 . 1 1 101 101 CYS CA C 13 57.151 0.105 0.5 1 . . . . 101 CYS CA . 18236 1 483 . 1 1 101 101 CYS CB C 13 41.694 0.102 0.5 1 . . . . 101 CYS CB . 18236 1 484 . 1 1 101 101 CYS N N 15 120.905 0.041 0.5 1 . . . . 101 CYS N . 18236 1 485 . 1 1 102 102 THR H H 1 7.899 0.002 0.1 1 . . . . 102 THR H . 18236 1 486 . 1 1 102 102 THR C C 13 175.467 0.000 0.5 1 . . . . 102 THR C . 18236 1 487 . 1 1 102 102 THR CA C 13 58.659 0.015 0.5 1 . . . . 102 THR CA . 18236 1 488 . 1 1 102 102 THR CB C 13 70.377 0.020 0.5 1 . . . . 102 THR CB . 18236 1 489 . 1 1 102 102 THR CG2 C 13 21.206 0.000 0.5 1 . . . . 102 THR CG2 . 18236 1 490 . 1 1 102 102 THR N N 15 120.984 0.020 0.5 1 . . . . 102 THR N . 18236 1 491 . 1 1 103 103 THR H H 1 8.600 0.002 0.1 1 . . . . 103 THR H . 18236 1 492 . 1 1 103 103 THR C C 13 174.705 0.000 0.5 1 . . . . 103 THR C . 18236 1 493 . 1 1 103 103 THR CA C 13 61.680 0.027 0.5 1 . . . . 103 THR CA . 18236 1 494 . 1 1 103 103 THR CB C 13 68.583 0.009 0.5 1 . . . . 103 THR CB . 18236 1 495 . 1 1 103 103 THR CG2 C 13 21.231 0.000 0.5 1 . . . . 103 THR CG2 . 18236 1 496 . 1 1 103 103 THR N N 15 114.115 0.032 0.5 1 . . . . 103 THR N . 18236 1 497 . 1 1 104 104 SER H H 1 7.524 0.002 0.1 1 . . . . 104 SER H . 18236 1 498 . 1 1 104 104 SER C C 13 173.713 0.000 0.5 1 . . . . 104 SER C . 18236 1 499 . 1 1 104 104 SER CA C 13 56.902 0.049 0.5 1 . . . . 104 SER CA . 18236 1 500 . 1 1 104 104 SER CB C 13 64.031 0.006 0.5 1 . . . . 104 SER CB . 18236 1 501 . 1 1 104 104 SER N N 15 116.024 0.034 0.5 1 . . . . 104 SER N . 18236 1 502 . 1 1 105 105 GLY H H 1 8.422 0.001 0.1 1 . . . . 105 GLY H . 18236 1 503 . 1 1 105 105 GLY C C 13 173.924 0.000 0.5 1 . . . . 105 GLY C . 18236 1 504 . 1 1 105 105 GLY CA C 13 45.139 0.028 0.5 1 . . . . 105 GLY CA . 18236 1 505 . 1 1 105 105 GLY N N 15 106.923 0.015 0.5 1 . . . . 105 GLY N . 18236 1 506 . 1 1 106 106 HIS H H 1 7.990 0.000 0.1 1 . . . . 106 HIS H . 18236 1 507 . 1 1 106 106 HIS C C 13 172.633 0.000 0.5 1 . . . . 106 HIS C . 18236 1 508 . 1 1 106 106 HIS CA C 13 51.835 0.018 0.5 1 . . . . 106 HIS CA . 18236 1 509 . 1 1 106 106 HIS CB C 13 27.748 0.014 0.5 1 . . . . 106 HIS CB . 18236 1 510 . 1 1 106 106 HIS N N 15 116.466 0.014 0.5 1 . . . . 106 HIS N . 18236 1 511 . 1 1 107 107 THR H H 1 8.975 0.001 0.1 1 . . . . 107 THR H . 18236 1 512 . 1 1 107 107 THR C C 13 174.061 0.000 0.5 1 . . . . 107 THR C . 18236 1 513 . 1 1 107 107 THR CA C 13 61.426 0.027 0.5 1 . . . . 107 THR CA . 18236 1 514 . 1 1 107 107 THR CB C 13 70.891 0.012 0.5 1 . . . . 107 THR CB . 18236 1 515 . 1 1 107 107 THR CG2 C 13 20.725 0.000 0.5 1 . . . . 107 THR CG2 . 18236 1 516 . 1 1 107 107 THR N N 15 117.571 0.018 0.5 1 . . . . 107 THR N . 18236 1 517 . 1 1 108 108 VAL H H 1 9.379 0.002 0.1 1 . . . . 108 VAL H . 18236 1 518 . 1 1 108 108 VAL C C 13 175.204 0.000 0.5 1 . . . . 108 VAL C . 18236 1 519 . 1 1 108 108 VAL CA C 13 65.727 0.004 0.5 1 . . . . 108 VAL CA . 18236 1 520 . 1 1 108 108 VAL CB C 13 30.961 0.038 0.5 1 . . . . 108 VAL CB . 18236 1 521 . 1 1 108 108 VAL CG1 C 13 21.851 0.000 0.5 2 . . . . 108 VAL CG1 . 18236 1 522 . 1 1 108 108 VAL CG2 C 13 20.637 0.000 0.5 2 . . . . 108 VAL CG2 . 18236 1 523 . 1 1 108 108 VAL N N 15 129.414 0.030 0.5 1 . . . . 108 VAL N . 18236 1 524 . 1 1 109 109 GLY H H 1 9.150 0.004 0.1 1 . . . . 109 GLY H . 18236 1 525 . 1 1 109 109 GLY C C 13 170.300 0.000 0.5 1 . . . . 109 GLY C . 18236 1 526 . 1 1 109 109 GLY CA C 13 45.129 0.029 0.5 1 . . . . 109 GLY CA . 18236 1 527 . 1 1 109 109 GLY N N 15 115.493 0.032 0.5 1 . . . . 109 GLY N . 18236 1 528 . 1 1 110 110 ALA H H 1 7.315 0.002 0.1 1 . . . . 110 ALA H . 18236 1 529 . 1 1 110 110 ALA C C 13 173.835 0.000 0.5 1 . . . . 110 ALA C . 18236 1 530 . 1 1 110 110 ALA CA C 13 49.943 0.029 0.5 1 . . . . 110 ALA CA . 18236 1 531 . 1 1 110 110 ALA CB C 13 21.788 0.029 0.5 1 . . . . 110 ALA CB . 18236 1 532 . 1 1 110 110 ALA N N 15 119.194 0.022 0.5 1 . . . . 110 ALA N . 18236 1 533 . 1 1 111 111 THR H H 1 5.904 0.002 0.1 1 . . . . 111 THR H . 18236 1 534 . 1 1 111 111 THR CA C 13 59.415 0.000 0.5 1 . . . . 111 THR CA . 18236 1 535 . 1 1 111 111 THR CB C 13 71.014 0.000 0.5 1 . . . . 111 THR CB . 18236 1 536 . 1 1 111 111 THR N N 15 111.794 0.029 0.5 1 . . . . 111 THR N . 18236 1 537 . 1 1 112 112 ILE C C 13 175.585 0.000 0.5 1 . . . . 112 ILE C . 18236 1 538 . 1 1 112 112 ILE CA C 13 58.533 0.018 0.5 1 . . . . 112 ILE CA . 18236 1 539 . 1 1 112 112 ILE CB C 13 40.041 0.006 0.5 1 . . . . 112 ILE CB . 18236 1 540 . 1 1 113 113 THR H H 1 8.788 0.002 0.1 1 . . . . 113 THR H . 18236 1 541 . 1 1 113 113 THR C C 13 175.049 0.000 0.5 1 . . . . 113 THR C . 18236 1 542 . 1 1 113 113 THR CA C 13 60.389 0.062 0.5 1 . . . . 113 THR CA . 18236 1 543 . 1 1 113 113 THR CB C 13 69.311 0.010 0.5 1 . . . . 113 THR CB . 18236 1 544 . 1 1 113 113 THR CG2 C 13 20.685 0.000 0.5 1 . . . . 113 THR CG2 . 18236 1 545 . 1 1 113 113 THR N N 15 107.868 0.024 0.5 1 . . . . 113 THR N . 18236 1 546 . 1 1 114 114 GLY H H 1 7.451 0.002 0.1 1 . . . . 114 GLY H . 18236 1 547 . 1 1 114 114 GLY C C 13 171.618 0.000 0.5 1 . . . . 114 GLY C . 18236 1 548 . 1 1 114 114 GLY CA C 13 45.215 0.031 0.5 1 . . . . 114 GLY CA . 18236 1 549 . 1 1 114 114 GLY N N 15 107.822 0.019 0.5 1 . . . . 114 GLY N . 18236 1 550 . 1 1 115 115 HIS H H 1 8.636 0.001 0.1 1 . . . . 115 HIS H . 18236 1 551 . 1 1 115 115 HIS CA C 13 55.101 0.000 0.5 1 . . . . 115 HIS CA . 18236 1 552 . 1 1 115 115 HIS CB C 13 30.606 0.000 0.5 1 . . . . 115 HIS CB . 18236 1 553 . 1 1 115 115 HIS N N 15 115.150 0.025 0.5 1 . . . . 115 HIS N . 18236 1 554 . 1 1 116 116 VAL C C 13 173.851 0.000 0.5 1 . . . . 116 VAL C . 18236 1 555 . 1 1 116 116 VAL CA C 13 58.549 0.003 0.5 1 . . . . 116 VAL CA . 18236 1 556 . 1 1 116 116 VAL CB C 13 34.051 0.009 0.5 1 . . . . 116 VAL CB . 18236 1 557 . 1 1 116 116 VAL CG1 C 13 19.465 0.000 0.5 2 . . . . 116 VAL CG1 . 18236 1 558 . 1 1 116 116 VAL CG2 C 13 18.246 0.000 0.5 2 . . . . 116 VAL CG2 . 18236 1 559 . 1 1 117 117 GLU H H 1 8.403 0.002 0.1 1 . . . . 117 GLU H . 18236 1 560 . 1 1 117 117 GLU C C 13 175.739 0.000 0.5 1 . . . . 117 GLU C . 18236 1 561 . 1 1 117 117 GLU CA C 13 54.828 0.141 0.5 1 . . . . 117 GLU CA . 18236 1 562 . 1 1 117 117 GLU CB C 13 28.236 0.013 0.5 1 . . . . 117 GLU CB . 18236 1 563 . 1 1 117 117 GLU CG C 13 35.131 0.000 0.5 1 . . . . 117 GLU CG . 18236 1 564 . 1 1 117 117 GLU N N 15 124.189 0.017 0.5 1 . . . . 117 GLU N . 18236 1 565 . 1 1 118 118 LEU H H 1 8.317 0.004 0.1 1 . . . . 118 LEU H . 18236 1 566 . 1 1 118 118 LEU CA C 13 52.769 0.000 0.5 1 . . . . 118 LEU CA . 18236 1 567 . 1 1 118 118 LEU CB C 13 39.433 0.000 0.5 1 . . . . 118 LEU CB . 18236 1 568 . 1 1 118 118 LEU N N 15 125.521 0.026 0.5 1 . . . . 118 LEU N . 18236 1 569 . 1 1 119 119 PRO C C 13 176.260 0.000 0.5 1 . . . . 119 PRO C . 18236 1 570 . 1 1 119 119 PRO CA C 13 61.655 0.000 0.5 1 . . . . 119 PRO CA . 18236 1 571 . 1 1 119 119 PRO CB C 13 32.084 0.202 0.5 1 . . . . 119 PRO CB . 18236 1 572 . 1 1 119 119 PRO CG C 13 27.008 0.000 0.5 1 . . . . 119 PRO CG . 18236 1 573 . 1 1 119 119 PRO CD C 13 49.825 0.000 0.5 1 . . . . 119 PRO CD . 18236 1 574 . 1 1 120 120 GLN H H 1 8.260 0.004 0.1 1 . . . . 120 GLN H . 18236 1 575 . 1 1 120 120 GLN HE21 H 1 8.418 0.002 0.1 2 . . . . 120 GLN HE21 . 18236 1 576 . 1 1 120 120 GLN HE22 H 1 6.854 0.004 0.1 2 . . . . 120 GLN HE22 . 18236 1 577 . 1 1 120 120 GLN C C 13 176.461 0.000 0.5 1 . . . . 120 GLN C . 18236 1 578 . 1 1 120 120 GLN CA C 13 52.860 0.028 0.5 1 . . . . 120 GLN CA . 18236 1 579 . 1 1 120 120 GLN CB C 13 25.880 0.045 0.5 1 . . . . 120 GLN CB . 18236 1 580 . 1 1 120 120 GLN CG C 13 32.741 0.029 0.5 1 . . . . 120 GLN CG . 18236 1 581 . 1 1 120 120 GLN CD C 13 181.480 0.004 0.5 1 . . . . 120 GLN CD . 18236 1 582 . 1 1 120 120 GLN N N 15 119.033 0.027 0.5 1 . . . . 120 GLN N . 18236 1 583 . 1 1 120 120 GLN NE2 N 15 115.287 0.188 0.5 1 . . . . 120 GLN NE2 . 18236 1 584 . 1 1 121 121 ASP H H 1 7.923 0.006 0.1 1 . . . . 121 ASP H . 18236 1 585 . 1 1 121 121 ASP C C 13 176.209 0.000 0.5 1 . . . . 121 ASP C . 18236 1 586 . 1 1 121 121 ASP CA C 13 53.388 0.059 0.5 1 . . . . 121 ASP CA . 18236 1 587 . 1 1 121 121 ASP CB C 13 43.187 0.151 0.5 1 . . . . 121 ASP CB . 18236 1 588 . 1 1 121 121 ASP N N 15 121.335 0.032 0.5 1 . . . . 121 ASP N . 18236 1 589 . 1 1 122 122 GLU H H 1 9.693 0.002 0.1 1 . . . . 122 GLU H . 18236 1 590 . 1 1 122 122 GLU C C 13 177.237 0.000 0.5 1 . . . . 122 GLU C . 18236 1 591 . 1 1 122 122 GLU CA C 13 61.639 0.010 0.5 1 . . . . 122 GLU CA . 18236 1 592 . 1 1 122 122 GLU CB C 13 31.124 0.007 0.5 1 . . . . 122 GLU CB . 18236 1 593 . 1 1 122 122 GLU CG C 13 40.561 0.000 0.5 1 . . . . 122 GLU CG . 18236 1 594 . 1 1 122 122 GLU N N 15 125.841 0.028 0.5 1 . . . . 122 GLU N . 18236 1 595 . 1 1 123 123 ALA H H 1 8.248 0.002 0.1 1 . . . . 123 ALA H . 18236 1 596 . 1 1 123 123 ALA C C 13 181.500 0.000 0.5 1 . . . . 123 ALA C . 18236 1 597 . 1 1 123 123 ALA CA C 13 54.703 0.014 0.5 1 . . . . 123 ALA CA . 18236 1 598 . 1 1 123 123 ALA CB C 13 17.107 0.025 0.5 1 . . . . 123 ALA CB . 18236 1 599 . 1 1 123 123 ALA N N 15 121.195 0.019 0.5 1 . . . . 123 ALA N . 18236 1 600 . 1 1 124 124 GLN H H 1 8.252 0.003 0.1 1 . . . . 124 GLN H . 18236 1 601 . 1 1 124 124 GLN C C 13 180.011 0.000 0.5 1 . . . . 124 GLN C . 18236 1 602 . 1 1 124 124 GLN CA C 13 58.614 0.039 0.5 1 . . . . 124 GLN CA . 18236 1 603 . 1 1 124 124 GLN CB C 13 28.246 0.020 0.5 1 . . . . 124 GLN CB . 18236 1 604 . 1 1 124 124 GLN CG C 13 33.899 0.000 0.5 1 . . . . 124 GLN CG . 18236 1 605 . 1 1 124 124 GLN N N 15 118.695 0.028 0.5 1 . . . . 124 GLN N . 18236 1 606 . 1 1 125 125 ILE H H 1 8.630 0.005 0.1 1 . . . . 125 ILE H . 18236 1 607 . 1 1 125 125 ILE C C 13 177.416 0.000 0.5 1 . . . . 125 ILE C . 18236 1 608 . 1 1 125 125 ILE CA C 13 65.804 0.054 0.5 1 . . . . 125 ILE CA . 18236 1 609 . 1 1 125 125 ILE CB C 13 37.578 0.012 0.5 1 . . . . 125 ILE CB . 18236 1 610 . 1 1 125 125 ILE N N 15 122.120 0.046 0.5 1 . . . . 125 ILE N . 18236 1 611 . 1 1 126 126 ALA H H 1 8.366 0.003 0.1 1 . . . . 126 ALA H . 18236 1 612 . 1 1 126 126 ALA C C 13 178.409 0.000 0.5 1 . . . . 126 ALA C . 18236 1 613 . 1 1 126 126 ALA CA C 13 55.600 0.096 0.5 1 . . . . 126 ALA CA . 18236 1 614 . 1 1 126 126 ALA CB C 13 17.021 0.030 0.5 1 . . . . 126 ALA CB . 18236 1 615 . 1 1 126 126 ALA N N 15 121.587 0.066 0.5 1 . . . . 126 ALA N . 18236 1 616 . 1 1 127 127 ALA H H 1 7.857 0.003 0.1 1 . . . . 127 ALA H . 18236 1 617 . 1 1 127 127 ALA C C 13 180.405 0.000 0.5 1 . . . . 127 ALA C . 18236 1 618 . 1 1 127 127 ALA CA C 13 54.581 0.014 0.5 1 . . . . 127 ALA CA . 18236 1 619 . 1 1 127 127 ALA CB C 13 17.351 0.157 0.5 1 . . . . 127 ALA CB . 18236 1 620 . 1 1 127 127 ALA N N 15 117.671 0.037 0.5 1 . . . . 127 ALA N . 18236 1 621 . 1 1 128 128 TRP H H 1 8.139 0.004 0.1 1 . . . . 128 TRP H . 18236 1 622 . 1 1 128 128 TRP CA C 13 61.535 0.000 0.5 1 . . . . 128 TRP CA . 18236 1 623 . 1 1 128 128 TRP N N 15 119.804 0.048 0.5 1 . . . . 128 TRP N . 18236 1 624 . 1 1 130 130 ALA C C 13 176.996 0.000 0.5 1 . . . . 130 ALA C . 18236 1 625 . 1 1 130 130 ALA CA C 13 55.194 0.021 0.5 1 . . . . 130 ALA CA . 18236 1 626 . 1 1 130 130 ALA CB C 13 17.786 0.045 0.5 1 . . . . 130 ALA CB . 18236 1 627 . 1 1 131 131 VAL H H 1 6.945 0.003 0.1 1 . . . . 131 VAL H . 18236 1 628 . 1 1 131 131 VAL C C 13 176.477 0.000 0.5 1 . . . . 131 VAL C . 18236 1 629 . 1 1 131 131 VAL CA C 13 62.694 0.096 0.5 1 . . . . 131 VAL CA . 18236 1 630 . 1 1 131 131 VAL CB C 13 33.438 0.009 0.5 1 . . . . 131 VAL CB . 18236 1 631 . 1 1 131 131 VAL CG1 C 13 20.070 0.000 0.5 2 . . . . 131 VAL CG1 . 18236 1 632 . 1 1 131 131 VAL CG2 C 13 20.070 0.000 0.5 2 . . . . 131 VAL CG2 . 18236 1 633 . 1 1 131 131 VAL N N 15 110.838 0.017 0.5 1 . . . . 131 VAL N . 18236 1 634 . 1 1 132 132 ASN H H 1 8.702 0.004 0.1 1 . . . . 132 ASN H . 18236 1 635 . 1 1 132 132 ASN HD21 H 1 7.635 0.004 0.1 2 . . . . 132 ASN HD21 . 18236 1 636 . 1 1 132 132 ASN HD22 H 1 7.151 0.011 0.1 2 . . . . 132 ASN HD22 . 18236 1 637 . 1 1 132 132 ASN CA C 13 53.139 0.053 0.5 1 . . . . 132 ASN CA . 18236 1 638 . 1 1 132 132 ASN CB C 13 37.653 0.045 0.5 1 . . . . 132 ASN CB . 18236 1 639 . 1 1 132 132 ASN CG C 13 181.346 0.010 0.5 1 . . . . 132 ASN CG . 18236 1 640 . 1 1 132 132 ASN N N 15 114.821 0.033 0.5 1 . . . . 132 ASN N . 18236 1 641 . 1 1 132 132 ASN ND2 N 15 109.150 0.272 0.5 1 . . . . 132 ASN ND2 . 18236 1 642 . 1 1 136 136 ALA C C 13 175.549 0.000 0.5 1 . . . . 136 ALA C . 18236 1 643 . 1 1 136 136 ALA CA C 13 56.348 0.000 0.5 1 . . . . 136 ALA CA . 18236 1 644 . 1 1 136 136 ALA CB C 13 17.626 0.036 0.5 1 . . . . 136 ALA CB . 18236 1 645 . 1 1 137 137 VAL H H 1 7.712 0.006 0.1 1 . . . . 137 VAL H . 18236 1 646 . 1 1 137 137 VAL C C 13 173.497 0.000 0.5 1 . . . . 137 VAL C . 18236 1 647 . 1 1 137 137 VAL CA C 13 58.614 0.061 0.5 1 . . . . 137 VAL CA . 18236 1 648 . 1 1 137 137 VAL CB C 13 34.091 0.015 0.5 1 . . . . 137 VAL CB . 18236 1 649 . 1 1 137 137 VAL N N 15 111.691 0.057 0.5 1 . . . . 137 VAL N . 18236 1 650 . 1 1 138 138 ALA H H 1 7.161 0.003 0.1 1 . . . . 138 ALA H . 18236 1 651 . 1 1 138 138 ALA CA C 13 48.619 0.000 0.5 1 . . . . 138 ALA CA . 18236 1 652 . 1 1 138 138 ALA CB C 13 22.456 0.000 0.5 1 . . . . 138 ALA CB . 18236 1 653 . 1 1 138 138 ALA N N 15 124.881 0.025 0.5 1 . . . . 138 ALA N . 18236 1 654 . 1 1 139 139 VAL C C 13 173.187 0.000 0.5 1 . . . . 139 VAL C . 18236 1 655 . 1 1 139 139 VAL CA C 13 57.499 0.004 0.5 1 . . . . 139 VAL CA . 18236 1 656 . 1 1 139 139 VAL CB C 13 35.926 0.024 0.5 1 . . . . 139 VAL CB . 18236 1 657 . 1 1 139 139 VAL CG1 C 13 20.775 0.000 0.5 2 . . . . 139 VAL CG1 . 18236 1 658 . 1 1 139 139 VAL CG2 C 13 20.775 0.000 0.5 2 . . . . 139 VAL CG2 . 18236 1 659 . 1 1 140 140 ASP H H 1 8.357 0.004 0.1 1 . . . . 140 ASP H . 18236 1 660 . 1 1 140 140 ASP C C 13 176.130 0.000 0.5 1 . . . . 140 ASP C . 18236 1 661 . 1 1 140 140 ASP CA C 13 53.467 0.031 0.5 1 . . . . 140 ASP CA . 18236 1 662 . 1 1 140 140 ASP CB C 13 41.218 0.060 0.5 1 . . . . 140 ASP CB . 18236 1 663 . 1 1 140 140 ASP N N 15 120.322 0.077 0.5 1 . . . . 140 ASP N . 18236 1 664 . 1 1 141 141 ALA H H 1 9.320 0.004 0.1 1 . . . . 141 ALA H . 18236 1 665 . 1 1 141 141 ALA C C 13 178.742 0.000 0.5 1 . . . . 141 ALA C . 18236 1 666 . 1 1 141 141 ALA CA C 13 49.361 0.026 0.5 1 . . . . 141 ALA CA . 18236 1 667 . 1 1 141 141 ALA CB C 13 20.025 0.060 0.5 1 . . . . 141 ALA CB . 18236 1 668 . 1 1 141 141 ALA N N 15 128.533 0.028 0.5 1 . . . . 141 ALA N . 18236 1 669 . 1 1 142 142 SER H H 1 9.356 0.003 0.1 1 . . . . 142 SER H . 18236 1 670 . 1 1 142 142 SER C C 13 177.421 0.000 0.5 1 . . . . 142 SER C . 18236 1 671 . 1 1 142 142 SER CA C 13 61.477 0.014 0.5 1 . . . . 142 SER CA . 18236 1 672 . 1 1 142 142 SER CB C 13 62.661 0.064 0.5 1 . . . . 142 SER CB . 18236 1 673 . 1 1 142 142 SER N N 15 122.178 0.032 0.5 1 . . . . 142 SER N . 18236 1 674 . 1 1 143 143 SER H H 1 9.243 0.006 0.1 1 . . . . 143 SER H . 18236 1 675 . 1 1 143 143 SER C C 13 175.915 0.000 0.5 1 . . . . 143 SER C . 18236 1 676 . 1 1 143 143 SER CA C 13 59.135 0.052 0.5 1 . . . . 143 SER CA . 18236 1 677 . 1 1 143 143 SER CB C 13 64.244 0.087 0.5 1 . . . . 143 SER CB . 18236 1 678 . 1 1 143 143 SER N N 15 115.868 0.049 0.5 1 . . . . 143 SER N . 18236 1 679 . 1 1 144 144 TRP H H 1 8.504 0.003 0.1 1 . . . . 144 TRP H . 18236 1 680 . 1 1 144 144 TRP C C 13 178.640 0.000 0.5 1 . . . . 144 TRP C . 18236 1 681 . 1 1 144 144 TRP CA C 13 58.778 0.037 0.5 1 . . . . 144 TRP CA . 18236 1 682 . 1 1 144 144 TRP CB C 13 28.729 0.025 0.5 1 . . . . 144 TRP CB . 18236 1 683 . 1 1 144 144 TRP N N 15 121.445 0.059 0.5 1 . . . . 144 TRP N . 18236 1 684 . 1 1 145 145 MET H H 1 8.692 0.003 0.1 1 . . . . 145 MET H . 18236 1 685 . 1 1 145 145 MET HE1 H 1 1.653 0.000 0.1 1 . . . . 145 MET HE . 18236 1 686 . 1 1 145 145 MET HE2 H 1 1.653 0.000 0.1 1 . . . . 145 MET HE . 18236 1 687 . 1 1 145 145 MET HE3 H 1 1.653 0.000 0.1 1 . . . . 145 MET HE . 18236 1 688 . 1 1 145 145 MET C C 13 177.966 0.000 0.5 1 . . . . 145 MET C . 18236 1 689 . 1 1 145 145 MET CA C 13 58.148 0.019 0.5 1 . . . . 145 MET CA . 18236 1 690 . 1 1 145 145 MET CB C 13 29.572 0.027 0.5 1 . . . . 145 MET CB . 18236 1 691 . 1 1 145 145 MET CG C 13 30.727 0.000 0.5 1 . . . . 145 MET CG . 18236 1 692 . 1 1 145 145 MET CE C 13 17.271 0.000 0.5 1 . . . . 145 MET CE . 18236 1 693 . 1 1 145 145 MET N N 15 118.940 0.024 0.5 1 . . . . 145 MET N . 18236 1 694 . 1 1 146 146 THR H H 1 7.662 0.006 0.1 1 . . . . 146 THR H . 18236 1 695 . 1 1 146 146 THR C C 13 174.245 0.000 0.5 1 . . . . 146 THR C . 18236 1 696 . 1 1 146 146 THR CA C 13 60.448 0.054 0.5 1 . . . . 146 THR CA . 18236 1 697 . 1 1 146 146 THR CB C 13 68.572 0.014 0.5 1 . . . . 146 THR CB . 18236 1 698 . 1 1 146 146 THR CG2 C 13 20.573 0.000 0.5 1 . . . . 146 THR CG2 . 18236 1 699 . 1 1 146 146 THR N N 15 105.305 0.025 0.5 1 . . . . 146 THR N . 18236 1 700 . 1 1 147 147 TYR H H 1 7.500 0.003 0.1 1 . . . . 147 TYR H . 18236 1 701 . 1 1 147 147 TYR C C 13 175.674 0.000 0.5 1 . . . . 147 TYR C . 18236 1 702 . 1 1 147 147 TYR CA C 13 58.600 0.028 0.5 1 . . . . 147 TYR CA . 18236 1 703 . 1 1 147 147 TYR CB C 13 38.076 0.085 0.5 1 . . . . 147 TYR CB . 18236 1 704 . 1 1 147 147 TYR N N 15 123.080 0.076 0.5 1 . . . . 147 TYR N . 18236 1 705 . 1 1 148 148 THR H H 1 8.401 0.002 0.1 1 . . . . 148 THR H . 18236 1 706 . 1 1 148 148 THR CA C 13 59.904 0.000 0.5 1 . . . . 148 THR CA . 18236 1 707 . 1 1 148 148 THR CB C 13 68.908 0.000 0.5 1 . . . . 148 THR CB . 18236 1 708 . 1 1 148 148 THR N N 15 117.403 0.022 0.5 1 . . . . 148 THR N . 18236 1 709 . 1 1 149 149 GLY C C 13 172.947 0.000 0.5 1 . . . . 149 GLY C . 18236 1 710 . 1 1 149 149 GLY CA C 13 44.066 0.008 0.5 1 . . . . 149 GLY CA . 18236 1 711 . 1 1 150 150 GLY H H 1 8.860 0.002 0.1 1 . . . . 150 GLY H . 18236 1 712 . 1 1 150 150 GLY C C 13 173.420 0.000 0.5 1 . . . . 150 GLY C . 18236 1 713 . 1 1 150 150 GLY CA C 13 42.893 0.008 0.5 1 . . . . 150 GLY CA . 18236 1 714 . 1 1 150 150 GLY N N 15 108.317 0.023 0.5 1 . . . . 150 GLY N . 18236 1 715 . 1 1 151 151 VAL H H 1 8.412 0.002 0.1 1 . . . . 151 VAL H . 18236 1 716 . 1 1 151 151 VAL C C 13 175.817 0.000 0.5 1 . . . . 151 VAL C . 18236 1 717 . 1 1 151 151 VAL CA C 13 61.298 0.185 0.5 1 . . . . 151 VAL CA . 18236 1 718 . 1 1 151 151 VAL CB C 13 30.529 0.040 0.5 1 . . . . 151 VAL CB . 18236 1 719 . 1 1 151 151 VAL CG1 C 13 20.756 0.000 0.5 2 . . . . 151 VAL CG1 . 18236 1 720 . 1 1 151 151 VAL CG2 C 13 20.756 0.000 0.5 2 . . . . 151 VAL CG2 . 18236 1 721 . 1 1 151 151 VAL N N 15 119.299 0.028 0.5 1 . . . . 151 VAL N . 18236 1 722 . 1 1 152 152 MET H H 1 8.853 0.002 0.1 1 . . . . 152 MET H . 18236 1 723 . 1 1 152 152 MET HE1 H 1 2.021 0.000 0.1 1 . . . . 152 MET HE . 18236 1 724 . 1 1 152 152 MET HE2 H 1 2.021 0.000 0.1 1 . . . . 152 MET HE . 18236 1 725 . 1 1 152 152 MET HE3 H 1 2.021 0.000 0.1 1 . . . . 152 MET HE . 18236 1 726 . 1 1 152 152 MET C C 13 175.779 0.000 0.5 1 . . . . 152 MET C . 18236 1 727 . 1 1 152 152 MET CA C 13 56.920 0.010 0.5 1 . . . . 152 MET CA . 18236 1 728 . 1 1 152 152 MET CB C 13 33.460 0.033 0.5 1 . . . . 152 MET CB . 18236 1 729 . 1 1 152 152 MET CG C 13 31.514 0.000 0.5 1 . . . . 152 MET CG . 18236 1 730 . 1 1 152 152 MET CE C 13 18.024 0.000 0.5 1 . . . . 152 MET CE . 18236 1 731 . 1 1 152 152 MET N N 15 129.828 0.029 0.5 1 . . . . 152 MET N . 18236 1 732 . 1 1 153 153 THR H H 1 8.430 0.004 0.1 1 . . . . 153 THR H . 18236 1 733 . 1 1 153 153 THR C C 13 174.498 0.000 0.5 1 . . . . 153 THR C . 18236 1 734 . 1 1 153 153 THR CA C 13 61.211 0.081 0.5 1 . . . . 153 THR CA . 18236 1 735 . 1 1 153 153 THR CB C 13 69.161 0.034 0.5 1 . . . . 153 THR CB . 18236 1 736 . 1 1 153 153 THR CG2 C 13 21.240 0.000 0.5 1 . . . . 153 THR CG2 . 18236 1 737 . 1 1 153 153 THR N N 15 116.721 0.035 0.5 1 . . . . 153 THR N . 18236 1 738 . 1 1 154 154 SER H H 1 7.674 0.003 0.1 1 . . . . 154 SER H . 18236 1 739 . 1 1 154 154 SER C C 13 173.641 0.000 0.5 1 . . . . 154 SER C . 18236 1 740 . 1 1 154 154 SER CA C 13 55.767 0.064 0.5 1 . . . . 154 SER CA . 18236 1 741 . 1 1 154 154 SER CB C 13 62.376 0.102 0.5 1 . . . . 154 SER CB . 18236 1 742 . 1 1 154 154 SER N N 15 117.184 0.020 0.5 1 . . . . 154 SER N . 18236 1 743 . 1 1 155 155 CYS H H 1 8.932 0.001 0.1 1 . . . . 155 CYS H . 18236 1 744 . 1 1 155 155 CYS C C 13 175.903 0.000 0.5 1 . . . . 155 CYS C . 18236 1 745 . 1 1 155 155 CYS CA C 13 54.657 0.007 0.5 1 . . . . 155 CYS CA . 18236 1 746 . 1 1 155 155 CYS CB C 13 43.017 0.102 0.5 1 . . . . 155 CYS CB . 18236 1 747 . 1 1 155 155 CYS N N 15 123.712 0.019 0.5 1 . . . . 155 CYS N . 18236 1 748 . 1 1 156 156 VAL H H 1 7.813 0.003 0.1 1 . . . . 156 VAL H . 18236 1 749 . 1 1 156 156 VAL C C 13 175.307 0.000 0.5 1 . . . . 156 VAL C . 18236 1 750 . 1 1 156 156 VAL CA C 13 65.151 0.012 0.5 1 . . . . 156 VAL CA . 18236 1 751 . 1 1 156 156 VAL CB C 13 30.609 0.008 0.5 1 . . . . 156 VAL CB . 18236 1 752 . 1 1 156 156 VAL CG1 C 13 21.154 0.000 0.5 2 . . . . 156 VAL CG1 . 18236 1 753 . 1 1 156 156 VAL CG2 C 13 18.885 0.000 0.5 2 . . . . 156 VAL CG2 . 18236 1 754 . 1 1 156 156 VAL N N 15 131.863 0.049 0.5 1 . . . . 156 VAL N . 18236 1 755 . 1 1 157 157 SER H H 1 9.028 0.002 0.1 1 . . . . 157 SER H . 18236 1 756 . 1 1 157 157 SER C C 13 172.513 0.000 0.5 1 . . . . 157 SER C . 18236 1 757 . 1 1 157 157 SER CA C 13 55.587 0.044 0.5 1 . . . . 157 SER CA . 18236 1 758 . 1 1 157 157 SER CB C 13 63.278 0.037 0.5 1 . . . . 157 SER CB . 18236 1 759 . 1 1 157 157 SER N N 15 126.070 0.036 0.5 1 . . . . 157 SER N . 18236 1 760 . 1 1 158 158 GLU H H 1 9.540 0.002 0.1 1 . . . . 158 GLU H . 18236 1 761 . 1 1 158 158 GLU C C 13 176.346 0.000 0.5 1 . . . . 158 GLU C . 18236 1 762 . 1 1 158 158 GLU CA C 13 56.808 0.035 0.5 1 . . . . 158 GLU CA . 18236 1 763 . 1 1 158 158 GLU CB C 13 31.823 0.063 0.5 1 . . . . 158 GLU CB . 18236 1 764 . 1 1 158 158 GLU CG C 13 34.638 0.000 0.5 1 . . . . 158 GLU CG . 18236 1 765 . 1 1 158 158 GLU N N 15 121.896 0.013 0.5 1 . . . . 158 GLU N . 18236 1 766 . 1 1 159 159 GLN H H 1 9.213 0.006 0.1 1 . . . . 159 GLN H . 18236 1 767 . 1 1 159 159 GLN HE21 H 1 7.575 0.005 0.1 2 . . . . 159 GLN HE21 . 18236 1 768 . 1 1 159 159 GLN HE22 H 1 6.793 0.004 0.1 2 . . . . 159 GLN HE22 . 18236 1 769 . 1 1 159 159 GLN C C 13 173.589 0.000 0.5 1 . . . . 159 GLN C . 18236 1 770 . 1 1 159 159 GLN CA C 13 54.442 0.047 0.5 1 . . . . 159 GLN CA . 18236 1 771 . 1 1 159 159 GLN CB C 13 30.609 0.014 0.5 1 . . . . 159 GLN CB . 18236 1 772 . 1 1 159 159 GLN CG C 13 32.693 0.068 0.5 1 . . . . 159 GLN CG . 18236 1 773 . 1 1 159 159 GLN CD C 13 180.713 0.007 0.5 1 . . . . 159 GLN CD . 18236 1 774 . 1 1 159 159 GLN N N 15 121.285 0.046 0.5 1 . . . . 159 GLN N . 18236 1 775 . 1 1 159 159 GLN NE2 N 15 111.976 0.259 0.5 1 . . . . 159 GLN NE2 . 18236 1 776 . 1 1 160 160 LEU H H 1 8.452 0.004 0.1 1 . . . . 160 LEU H . 18236 1 777 . 1 1 160 160 LEU C C 13 177.864 0.000 0.5 1 . . . . 160 LEU C . 18236 1 778 . 1 1 160 160 LEU CA C 13 54.939 0.150 0.5 1 . . . . 160 LEU CA . 18236 1 779 . 1 1 160 160 LEU CB C 13 42.231 0.028 0.5 1 . . . . 160 LEU CB . 18236 1 780 . 1 1 160 160 LEU CG C 13 24.612 0.000 0.5 4 . . . . 160 LEU CG . 18236 1 781 . 1 1 160 160 LEU CD1 C 13 24.612 0.000 0.5 4 . . . . 160 LEU CD1 . 18236 1 782 . 1 1 160 160 LEU CD2 C 13 24.612 0.000 0.5 4 . . . . 160 LEU CD2 . 18236 1 783 . 1 1 160 160 LEU N N 15 124.212 0.026 0.5 1 . . . . 160 LEU N . 18236 1 784 . 1 1 161 161 ASP H H 1 8.914 0.008 0.1 1 . . . . 161 ASP H . 18236 1 785 . 1 1 161 161 ASP C C 13 175.003 0.000 0.5 1 . . . . 161 ASP C . 18236 1 786 . 1 1 161 161 ASP CA C 13 53.138 0.106 0.5 1 . . . . 161 ASP CA . 18236 1 787 . 1 1 161 161 ASP CB C 13 40.285 0.064 0.5 1 . . . . 161 ASP CB . 18236 1 788 . 1 1 161 161 ASP N N 15 119.716 0.056 0.5 1 . . . . 161 ASP N . 18236 1 789 . 1 1 162 162 HIS H H 1 8.128 0.003 0.1 1 . . . . 162 HIS H . 18236 1 790 . 1 1 162 162 HIS C C 13 172.826 0.000 0.5 1 . . . . 162 HIS C . 18236 1 791 . 1 1 162 162 HIS CA C 13 54.600 0.009 0.5 1 . . . . 162 HIS CA . 18236 1 792 . 1 1 162 162 HIS CB C 13 34.103 0.021 0.5 1 . . . . 162 HIS CB . 18236 1 793 . 1 1 162 162 HIS N N 15 121.374 0.028 0.5 1 . . . . 162 HIS N . 18236 1 794 . 1 1 163 163 GLY H H 1 6.828 0.002 0.1 1 . . . . 163 GLY H . 18236 1 795 . 1 1 163 163 GLY CA C 13 43.967 0.000 0.5 1 . . . . 163 GLY CA . 18236 1 796 . 1 1 163 163 GLY N N 15 110.751 0.022 0.5 1 . . . . 163 GLY N . 18236 1 797 . 1 1 167 167 VAL C C 13 178.073 0.000 0.5 1 . . . . 167 VAL C . 18236 1 798 . 1 1 167 167 VAL CA C 13 60.331 0.001 0.5 1 . . . . 167 VAL CA . 18236 1 799 . 1 1 167 167 VAL CB C 13 32.270 0.015 0.5 1 . . . . 167 VAL CB . 18236 1 800 . 1 1 168 168 GLY H H 1 8.345 0.004 0.1 1 . . . . 168 GLY H . 18236 1 801 . 1 1 168 168 GLY C C 13 173.636 0.000 0.5 1 . . . . 168 GLY C . 18236 1 802 . 1 1 168 168 GLY CA C 13 46.624 0.314 0.5 1 . . . . 168 GLY CA . 18236 1 803 . 1 1 168 168 GLY N N 15 109.201 0.034 0.5 1 . . . . 168 GLY N . 18236 1 804 . 1 1 169 169 TYR H H 1 7.722 0.006 0.1 1 . . . . 169 TYR H . 18236 1 805 . 1 1 169 169 TYR CA C 13 56.051 0.000 0.5 1 . . . . 169 TYR CA . 18236 1 806 . 1 1 169 169 TYR CB C 13 41.143 0.000 0.5 1 . . . . 169 TYR CB . 18236 1 807 . 1 1 169 169 TYR N N 15 118.304 0.043 0.5 1 . . . . 169 TYR N . 18236 1 808 . 1 1 170 170 ASN HD21 H 1 6.890 0.002 0.1 2 . . . . 170 ASN HD21 . 18236 1 809 . 1 1 170 170 ASN HD22 H 1 6.833 0.004 0.1 2 . . . . 170 ASN HD22 . 18236 1 810 . 1 1 170 170 ASN C C 13 174.034 0.000 0.5 1 . . . . 170 ASN C . 18236 1 811 . 1 1 170 170 ASN CA C 13 52.303 0.039 0.5 1 . . . . 170 ASN CA . 18236 1 812 . 1 1 170 170 ASN CB C 13 38.955 0.035 0.5 1 . . . . 170 ASN CB . 18236 1 813 . 1 1 170 170 ASN CG C 13 176.345 0.003 0.5 1 . . . . 170 ASN CG . 18236 1 814 . 1 1 170 170 ASN ND2 N 15 108.697 0.235 0.5 1 . . . . 170 ASN ND2 . 18236 1 815 . 1 1 171 171 ASP H H 1 9.400 0.003 0.1 1 . . . . 171 ASP H . 18236 1 816 . 1 1 171 171 ASP C C 13 177.201 0.000 0.5 1 . . . . 171 ASP C . 18236 1 817 . 1 1 171 171 ASP CA C 13 54.687 0.039 0.5 1 . . . . 171 ASP CA . 18236 1 818 . 1 1 171 171 ASP CB C 13 40.576 0.022 0.5 1 . . . . 171 ASP CB . 18236 1 819 . 1 1 171 171 ASP N N 15 123.600 0.011 0.5 1 . . . . 171 ASP N . 18236 1 820 . 1 1 172 172 SER H H 1 8.176 0.004 0.1 1 . . . . 172 SER H . 18236 1 821 . 1 1 172 172 SER C C 13 173.545 0.000 0.5 1 . . . . 172 SER C . 18236 1 822 . 1 1 172 172 SER CA C 13 57.526 0.012 0.5 1 . . . . 172 SER CA . 18236 1 823 . 1 1 172 172 SER CB C 13 62.796 0.046 0.5 1 . . . . 172 SER CB . 18236 1 824 . 1 1 172 172 SER N N 15 116.396 0.024 0.5 1 . . . . 172 SER N . 18236 1 825 . 1 1 173 173 ALA H H 1 6.397 0.003 0.1 1 . . . . 173 ALA H . 18236 1 826 . 1 1 173 173 ALA C C 13 175.792 0.000 0.5 1 . . . . 173 ALA C . 18236 1 827 . 1 1 173 173 ALA CA C 13 50.511 0.006 0.5 1 . . . . 173 ALA CA . 18236 1 828 . 1 1 173 173 ALA CB C 13 20.175 0.123 0.5 1 . . . . 173 ALA CB . 18236 1 829 . 1 1 173 173 ALA N N 15 123.003 0.027 0.5 1 . . . . 173 ALA N . 18236 1 830 . 1 1 174 174 ALA H H 1 8.504 0.001 0.1 1 . . . . 174 ALA H . 18236 1 831 . 1 1 174 174 ALA C C 13 179.196 0.000 0.5 1 . . . . 174 ALA C . 18236 1 832 . 1 1 174 174 ALA CA C 13 54.741 0.056 0.5 1 . . . . 174 ALA CA . 18236 1 833 . 1 1 174 174 ALA CB C 13 17.211 0.053 0.5 1 . . . . 174 ALA CB . 18236 1 834 . 1 1 174 174 ALA N N 15 122.218 0.036 0.5 1 . . . . 174 ALA N . 18236 1 835 . 1 1 175 175 VAL H H 1 7.309 0.003 0.1 1 . . . . 175 VAL H . 18236 1 836 . 1 1 175 175 VAL CA C 13 58.793 0.000 0.5 1 . . . . 175 VAL CA . 18236 1 837 . 1 1 175 175 VAL CB C 13 32.340 0.000 0.5 1 . . . . 175 VAL CB . 18236 1 838 . 1 1 175 175 VAL N N 15 114.270 0.028 0.5 1 . . . . 175 VAL N . 18236 1 839 . 1 1 176 176 PRO C C 13 175.220 0.000 0.5 1 . . . . 176 PRO C . 18236 1 840 . 1 1 176 176 PRO CA C 13 56.124 0.029 0.5 1 . . . . 176 PRO CA . 18236 1 841 . 1 1 176 176 PRO CB C 13 29.428 0.051 0.5 1 . . . . 176 PRO CB . 18236 1 842 . 1 1 176 176 PRO CD C 13 41.767 0.000 0.5 9 . . . . 176 PRO CD . 18236 1 843 . 1 1 177 177 TYR H H 1 7.404 0.007 0.1 1 . . . . 177 TYR H . 18236 1 844 . 1 1 177 177 TYR C C 13 173.293 0.000 0.5 1 . . . . 177 TYR C . 18236 1 845 . 1 1 177 177 TYR CA C 13 56.940 0.012 0.5 1 . . . . 177 TYR CA . 18236 1 846 . 1 1 177 177 TYR CB C 13 39.946 0.049 0.5 1 . . . . 177 TYR CB . 18236 1 847 . 1 1 177 177 TYR N N 15 129.290 0.040 0.5 1 . . . . 177 TYR N . 18236 1 848 . 1 1 178 178 TRP H H 1 8.615 0.007 0.1 1 . . . . 178 TRP H . 18236 1 849 . 1 1 178 178 TRP C C 13 176.261 0.000 0.5 1 . . . . 178 TRP C . 18236 1 850 . 1 1 178 178 TRP CA C 13 58.071 0.034 0.5 1 . . . . 178 TRP CA . 18236 1 851 . 1 1 178 178 TRP CB C 13 28.769 0.000 0.5 1 . . . . 178 TRP CB . 18236 1 852 . 1 1 178 178 TRP N N 15 117.206 0.027 0.5 1 . . . . 178 TRP N . 18236 1 853 . 1 1 179 179 ILE H H 1 8.611 0.008 0.1 1 . . . . 179 ILE H . 18236 1 854 . 1 1 179 179 ILE C C 13 179.959 0.000 0.5 1 . . . . 179 ILE C . 18236 1 855 . 1 1 179 179 ILE CA C 13 61.006 0.088 0.5 1 . . . . 179 ILE CA . 18236 1 856 . 1 1 179 179 ILE CB C 13 37.603 0.036 0.5 1 . . . . 179 ILE CB . 18236 1 857 . 1 1 179 179 ILE N N 15 127.968 0.210 0.5 1 . . . . 179 ILE N . 18236 1 858 . 1 1 180 180 ILE H H 1 8.129 0.003 0.1 1 . . . . 180 ILE H . 18236 1 859 . 1 1 180 180 ILE CA C 13 63.968 0.000 0.5 1 . . . . 180 ILE CA . 18236 1 860 . 1 1 180 180 ILE CB C 13 42.910 0.000 0.5 1 . . . . 180 ILE CB . 18236 1 861 . 1 1 180 180 ILE N N 15 115.783 0.048 0.5 1 . . . . 180 ILE N . 18236 1 862 . 1 1 182 182 ASN C C 13 173.082 0.000 0.5 1 . . . . 182 ASN C . 18236 1 863 . 1 1 182 182 ASN CA C 13 48.864 0.039 0.5 1 . . . . 182 ASN CA . 18236 1 864 . 1 1 182 182 ASN CB C 13 39.878 0.072 0.5 1 . . . . 182 ASN CB . 18236 1 865 . 1 1 183 183 SER H H 1 7.413 0.001 0.1 1 . . . . 183 SER H . 18236 1 866 . 1 1 183 183 SER CA C 13 55.870 0.000 0.5 1 . . . . 183 SER CA . 18236 1 867 . 1 1 183 183 SER CB C 13 60.996 0.000 0.5 1 . . . . 183 SER CB . 18236 1 868 . 1 1 183 183 SER N N 15 110.626 0.027 0.5 1 . . . . 183 SER N . 18236 1 869 . 1 1 184 184 TRP C C 13 177.834 0.000 0.5 1 . . . . 184 TRP C . 18236 1 870 . 1 1 184 184 TRP CA C 13 52.229 0.068 0.5 1 . . . . 184 TRP CA . 18236 1 871 . 1 1 184 184 TRP CB C 13 28.157 0.038 0.5 1 . . . . 184 TRP CB . 18236 1 872 . 1 1 185 185 THR H H 1 7.654 0.010 0.1 1 . . . . 185 THR H . 18236 1 873 . 1 1 185 185 THR C C 13 175.711 0.000 0.5 1 . . . . 185 THR C . 18236 1 874 . 1 1 185 185 THR CA C 13 64.615 0.022 0.5 1 . . . . 185 THR CA . 18236 1 875 . 1 1 185 185 THR CB C 13 71.496 0.075 0.5 1 . . . . 185 THR CB . 18236 1 876 . 1 1 185 185 THR CG2 C 13 20.706 0.000 0.5 1 . . . . 185 THR CG2 . 18236 1 877 . 1 1 185 185 THR N N 15 108.900 0.036 0.5 1 . . . . 185 THR N . 18236 1 878 . 1 1 186 186 THR H H 1 8.476 0.002 0.1 1 . . . . 186 THR H . 18236 1 879 . 1 1 186 186 THR C C 13 174.770 0.000 0.5 1 . . . . 186 THR C . 18236 1 880 . 1 1 186 186 THR CA C 13 62.792 0.056 0.5 1 . . . . 186 THR CA . 18236 1 881 . 1 1 186 186 THR CB C 13 68.532 0.027 0.5 1 . . . . 186 THR CB . 18236 1 882 . 1 1 186 186 THR CG2 C 13 22.320 0.000 0.5 1 . . . . 186 THR CG2 . 18236 1 883 . 1 1 186 186 THR N N 15 107.891 0.030 0.5 1 . . . . 186 THR N . 18236 1 884 . 1 1 187 187 GLN H H 1 8.553 0.002 0.1 1 . . . . 187 GLN H . 18236 1 885 . 1 1 187 187 GLN HE21 H 1 7.492 0.001 0.1 2 . . . . 187 GLN HE21 . 18236 1 886 . 1 1 187 187 GLN HE22 H 1 6.804 0.003 0.1 2 . . . . 187 GLN HE22 . 18236 1 887 . 1 1 187 187 GLN C C 13 175.264 0.000 0.5 1 . . . . 187 GLN C . 18236 1 888 . 1 1 187 187 GLN CA C 13 55.864 0.014 0.5 1 . . . . 187 GLN CA . 18236 1 889 . 1 1 187 187 GLN CB C 13 27.869 0.131 0.5 1 . . . . 187 GLN CB . 18236 1 890 . 1 1 187 187 GLN CG C 13 33.992 0.062 0.5 1 . . . . 187 GLN CG . 18236 1 891 . 1 1 187 187 GLN CD C 13 180.614 0.008 0.5 1 . . . . 187 GLN CD . 18236 1 892 . 1 1 187 187 GLN N N 15 119.340 0.027 0.5 1 . . . . 187 GLN N . 18236 1 893 . 1 1 187 187 GLN NE2 N 15 112.182 0.182 0.5 1 . . . . 187 GLN NE2 . 18236 1 894 . 1 1 188 188 TRP H H 1 6.964 0.002 0.1 1 . . . . 188 TRP H . 18236 1 895 . 1 1 188 188 TRP HE1 H 1 9.852 0.002 0.1 9 . . . . 188 TRP HE1 . 18236 1 896 . 1 1 188 188 TRP C C 13 176.006 0.000 0.5 1 . . . . 188 TRP C . 18236 1 897 . 1 1 188 188 TRP CA C 13 56.803 0.144 0.5 1 . . . . 188 TRP CA . 18236 1 898 . 1 1 188 188 TRP CB C 13 30.049 0.039 0.5 1 . . . . 188 TRP CB . 18236 1 899 . 1 1 188 188 TRP CE2 C 13 140.141 0.000 0.5 9 . . . . 188 TRP CE2 . 18236 1 900 . 1 1 188 188 TRP N N 15 119.889 0.025 0.5 1 . . . . 188 TRP N . 18236 1 901 . 1 1 188 188 TRP NE1 N 15 130.830 0.021 0.5 9 . . . . 188 TRP NE1 . 18236 1 902 . 1 1 189 189 GLY H H 1 7.758 0.003 0.1 1 . . . . 189 GLY H . 18236 1 903 . 1 1 189 189 GLY C C 13 173.829 0.000 0.5 1 . . . . 189 GLY C . 18236 1 904 . 1 1 189 189 GLY CA C 13 46.559 0.036 0.5 1 . . . . 189 GLY CA . 18236 1 905 . 1 1 189 189 GLY N N 15 113.726 0.038 0.5 1 . . . . 189 GLY N . 18236 1 906 . 1 1 190 190 GLU H H 1 9.485 0.011 0.1 1 . . . . 190 GLU H . 18236 1 907 . 1 1 190 190 GLU C C 13 176.895 0.000 0.5 1 . . . . 190 GLU C . 18236 1 908 . 1 1 190 190 GLU CA C 13 53.936 0.028 0.5 1 . . . . 190 GLU CA . 18236 1 909 . 1 1 190 190 GLU CB C 13 25.923 0.035 0.5 1 . . . . 190 GLU CB . 18236 1 910 . 1 1 190 190 GLU CG C 13 35.796 0.000 0.5 1 . . . . 190 GLU CG . 18236 1 911 . 1 1 190 190 GLU N N 15 123.185 0.023 0.5 1 . . . . 190 GLU N . 18236 1 912 . 1 1 191 191 GLU H H 1 8.550 0.005 0.1 1 . . . . 191 GLU H . 18236 1 913 . 1 1 191 191 GLU C C 13 176.470 0.000 0.5 1 . . . . 191 GLU C . 18236 1 914 . 1 1 191 191 GLU CA C 13 56.716 0.198 0.5 1 . . . . 191 GLU CA . 18236 1 915 . 1 1 191 191 GLU CB C 13 27.028 0.002 0.5 1 . . . . 191 GLU CB . 18236 1 916 . 1 1 191 191 GLU CG C 13 35.913 0.000 0.5 1 . . . . 191 GLU CG . 18236 1 917 . 1 1 191 191 GLU N N 15 121.335 0.047 0.5 1 . . . . 191 GLU N . 18236 1 918 . 1 1 192 192 GLY H H 1 8.335 0.007 0.1 1 . . . . 192 GLY H . 18236 1 919 . 1 1 192 192 GLY CA C 13 45.882 0.000 0.5 1 . . . . 192 GLY CA . 18236 1 920 . 1 1 192 192 GLY N N 15 103.939 0.091 0.5 1 . . . . 192 GLY N . 18236 1 921 . 1 1 195 195 ARG HE H 1 8.868 0.002 0.1 1 . . . . 195 ARG HE . 18236 1 922 . 1 1 195 195 ARG CG C 13 25.363 0.000 0.5 1 . . . . 195 ARG CG . 18236 1 923 . 1 1 195 195 ARG CD C 13 41.942 0.000 0.5 1 . . . . 195 ARG CD . 18236 1 924 . 1 1 195 195 ARG CZ C 13 159.999 0.000 0.5 1 . . . . 195 ARG CZ . 18236 1 925 . 1 1 195 195 ARG NE N 15 85.527 0.021 0.5 1 . . . . 195 ARG NE . 18236 1 926 . 1 1 197 197 ALA C C 13 175.254 0.000 0.5 1 . . . . 197 ALA C . 18236 1 927 . 1 1 197 197 ALA CA C 13 52.133 0.038 0.5 1 . . . . 197 ALA CA . 18236 1 928 . 1 1 197 197 ALA CB C 13 18.208 0.026 0.5 1 . . . . 197 ALA CB . 18236 1 929 . 1 1 198 198 LYS H H 1 8.219 0.003 0.1 1 . . . . 198 LYS H . 18236 1 930 . 1 1 198 198 LYS C C 13 176.132 0.000 0.5 1 . . . . 198 LYS C . 18236 1 931 . 1 1 198 198 LYS CA C 13 54.876 0.039 0.5 1 . . . . 198 LYS CA . 18236 1 932 . 1 1 198 198 LYS CB C 13 35.243 0.004 0.5 1 . . . . 198 LYS CB . 18236 1 933 . 1 1 198 198 LYS N N 15 123.220 0.036 0.5 1 . . . . 198 LYS N . 18236 1 934 . 1 1 199 199 GLY H H 1 9.189 0.003 0.1 1 . . . . 199 GLY H . 18236 1 935 . 1 1 199 199 GLY C C 13 174.063 0.000 0.5 1 . . . . 199 GLY C . 18236 1 936 . 1 1 199 199 GLY CA C 13 45.211 0.036 0.5 1 . . . . 199 GLY CA . 18236 1 937 . 1 1 199 199 GLY N N 15 115.282 0.020 0.5 1 . . . . 199 GLY N . 18236 1 938 . 1 1 200 200 SER H H 1 8.518 0.002 0.1 1 . . . . 200 SER H . 18236 1 939 . 1 1 200 200 SER C C 13 173.745 0.000 0.5 1 . . . . 200 SER C . 18236 1 940 . 1 1 200 200 SER CA C 13 55.945 0.054 0.5 1 . . . . 200 SER CA . 18236 1 941 . 1 1 200 200 SER CB C 13 61.677 0.008 0.5 1 . . . . 200 SER CB . 18236 1 942 . 1 1 200 200 SER N N 15 115.046 0.052 0.5 1 . . . . 200 SER N . 18236 1 943 . 1 1 201 201 ASN H H 1 9.813 0.004 0.1 1 . . . . 201 ASN H . 18236 1 944 . 1 1 201 201 ASN C C 13 176.687 0.000 0.5 1 . . . . 201 ASN C . 18236 1 945 . 1 1 201 201 ASN CA C 13 52.271 0.020 0.5 1 . . . . 201 ASN CA . 18236 1 946 . 1 1 201 201 ASN CB C 13 36.873 0.034 0.5 1 . . . . 201 ASN CB . 18236 1 947 . 1 1 201 201 ASN N N 15 124.986 0.021 0.5 1 . . . . 201 ASN N . 18236 1 948 . 1 1 202 202 GLN H H 1 10.217 0.003 0.1 1 . . . . 202 GLN H . 18236 1 949 . 1 1 202 202 GLN C C 13 177.981 0.000 0.5 1 . . . . 202 GLN C . 18236 1 950 . 1 1 202 202 GLN CA C 13 56.701 0.051 0.5 1 . . . . 202 GLN CA . 18236 1 951 . 1 1 202 202 GLN CB C 13 27.626 0.007 0.5 1 . . . . 202 GLN CB . 18236 1 952 . 1 1 202 202 GLN CG C 13 33.550 0.000 0.5 1 . . . . 202 GLN CG . 18236 1 953 . 1 1 202 202 GLN N N 15 121.936 0.022 0.5 1 . . . . 202 GLN N . 18236 1 954 . 1 1 203 203 CYS H H 1 8.665 0.003 0.1 1 . . . . 203 CYS H . 18236 1 955 . 1 1 203 203 CYS C C 13 175.039 0.000 0.5 1 . . . . 203 CYS C . 18236 1 956 . 1 1 203 203 CYS CA C 13 52.720 0.055 0.5 1 . . . . 203 CYS CA . 18236 1 957 . 1 1 203 203 CYS CB C 13 35.876 0.056 0.5 1 . . . . 203 CYS CB . 18236 1 958 . 1 1 203 203 CYS N N 15 113.113 0.027 0.5 1 . . . . 203 CYS N . 18236 1 959 . 1 1 204 204 LEU H H 1 8.179 0.004 0.1 1 . . . . 204 LEU H . 18236 1 960 . 1 1 204 204 LEU C C 13 176.247 0.000 0.5 1 . . . . 204 LEU C . 18236 1 961 . 1 1 204 204 LEU CA C 13 55.768 0.019 0.5 1 . . . . 204 LEU CA . 18236 1 962 . 1 1 204 204 LEU CB C 13 37.023 0.039 0.5 1 . . . . 204 LEU CB . 18236 1 963 . 1 1 204 204 LEU CD1 C 13 21.557 0.000 0.5 2 . . . . 204 LEU CD1 . 18236 1 964 . 1 1 204 204 LEU CD2 C 13 21.557 0.000 0.5 2 . . . . 204 LEU CD2 . 18236 1 965 . 1 1 204 204 LEU N N 15 111.247 0.034 0.5 1 . . . . 204 LEU N . 18236 1 966 . 1 1 205 205 VAL H H 1 6.614 0.002 0.1 1 . . . . 205 VAL H . 18236 1 967 . 1 1 205 205 VAL C C 13 174.944 0.000 0.5 1 . . . . 205 VAL C . 18236 1 968 . 1 1 205 205 VAL CA C 13 63.414 0.066 0.5 1 . . . . 205 VAL CA . 18236 1 969 . 1 1 205 205 VAL CB C 13 31.071 0.058 0.5 1 . . . . 205 VAL CB . 18236 1 970 . 1 1 205 205 VAL CG1 C 13 21.121 0.000 0.5 2 . . . . 205 VAL CG1 . 18236 1 971 . 1 1 205 205 VAL CG2 C 13 20.254 0.000 0.5 2 . . . . 205 VAL CG2 . 18236 1 972 . 1 1 205 205 VAL N N 15 114.370 0.019 0.5 1 . . . . 205 VAL N . 18236 1 973 . 1 1 206 206 LYS H H 1 8.094 0.008 0.1 1 . . . . 206 LYS H . 18236 1 974 . 1 1 206 206 LYS C C 13 177.219 0.000 0.5 1 . . . . 206 LYS C . 18236 1 975 . 1 1 206 206 LYS CA C 13 54.610 0.012 0.5 1 . . . . 206 LYS CA . 18236 1 976 . 1 1 206 206 LYS CB C 13 33.513 0.018 0.5 1 . . . . 206 LYS CB . 18236 1 977 . 1 1 206 206 LYS N N 15 117.919 0.028 0.5 1 . . . . 206 LYS N . 18236 1 978 . 1 1 207 207 GLU H H 1 7.908 0.005 0.1 1 . . . . 207 GLU H . 18236 1 979 . 1 1 207 207 GLU C C 13 177.574 0.000 0.5 1 . . . . 207 GLU C . 18236 1 980 . 1 1 207 207 GLU CA C 13 58.657 0.024 0.5 1 . . . . 207 GLU CA . 18236 1 981 . 1 1 207 207 GLU CB C 13 29.345 0.045 0.5 1 . . . . 207 GLU CB . 18236 1 982 . 1 1 207 207 GLU CG C 13 35.861 0.000 0.5 1 . . . . 207 GLU CG . 18236 1 983 . 1 1 207 207 GLU N N 15 118.285 0.049 0.5 1 . . . . 207 GLU N . 18236 1 984 . 1 1 208 208 GLU H H 1 10.378 0.002 0.1 1 . . . . 208 GLU H . 18236 1 985 . 1 1 208 208 GLU C C 13 172.649 0.000 0.5 1 . . . . 208 GLU C . 18236 1 986 . 1 1 208 208 GLU CA C 13 55.337 0.039 0.5 1 . . . . 208 GLU CA . 18236 1 987 . 1 1 208 208 GLU CB C 13 28.814 0.024 0.5 1 . . . . 208 GLU CB . 18236 1 988 . 1 1 208 208 GLU CG C 13 33.951 0.000 0.5 1 . . . . 208 GLU CG . 18236 1 989 . 1 1 208 208 GLU N N 15 126.198 0.038 0.5 1 . . . . 208 GLU N . 18236 1 990 . 1 1 209 209 ALA H H 1 8.972 0.005 0.1 1 . . . . 209 ALA H . 18236 1 991 . 1 1 209 209 ALA C C 13 177.862 0.000 0.5 1 . . . . 209 ALA C . 18236 1 992 . 1 1 209 209 ALA CA C 13 49.285 0.003 0.5 1 . . . . 209 ALA CA . 18236 1 993 . 1 1 209 209 ALA CB C 13 20.623 0.005 0.5 1 . . . . 209 ALA CB . 18236 1 994 . 1 1 209 209 ALA N N 15 128.441 0.046 0.5 1 . . . . 209 ALA N . 18236 1 995 . 1 1 210 210 SER H H 1 9.759 0.003 0.1 1 . . . . 210 SER H . 18236 1 996 . 1 1 210 210 SER CA C 13 56.447 0.000 0.5 1 . . . . 210 SER CA . 18236 1 997 . 1 1 210 210 SER CB C 13 66.806 0.000 0.5 1 . . . . 210 SER CB . 18236 1 998 . 1 1 210 210 SER N N 15 116.951 0.040 0.5 1 . . . . 210 SER N . 18236 1 999 . 1 1 212 212 ALA C C 13 176.452 0.000 0.5 1 . . . . 212 ALA C . 18236 1 1000 . 1 1 212 212 ALA CA C 13 51.840 0.198 0.5 1 . . . . 212 ALA CA . 18236 1 1001 . 1 1 212 212 ALA CB C 13 19.800 0.139 0.5 1 . . . . 212 ALA CB . 18236 1 1002 . 1 1 213 213 VAL H H 1 7.839 0.004 0.1 1 . . . . 213 VAL H . 18236 1 1003 . 1 1 213 213 VAL C C 13 174.908 0.000 0.5 1 . . . . 213 VAL C . 18236 1 1004 . 1 1 213 213 VAL CA C 13 61.128 0.104 0.5 1 . . . . 213 VAL CA . 18236 1 1005 . 1 1 213 213 VAL CB C 13 33.025 0.061 0.5 1 . . . . 213 VAL CB . 18236 1 1006 . 1 1 213 213 VAL CG1 C 13 20.004 0.000 0.5 2 . . . . 213 VAL CG1 . 18236 1 1007 . 1 1 213 213 VAL CG2 C 13 19.273 0.000 0.5 2 . . . . 213 VAL CG2 . 18236 1 1008 . 1 1 213 213 VAL N N 15 121.080 0.046 0.5 1 . . . . 213 VAL N . 18236 1 1009 . 1 1 214 214 VAL H H 1 8.943 0.002 0.1 1 . . . . 214 VAL H . 18236 1 1010 . 1 1 214 214 VAL C C 13 175.498 0.000 0.5 1 . . . . 214 VAL C . 18236 1 1011 . 1 1 214 214 VAL CA C 13 62.180 0.021 0.5 1 . . . . 214 VAL CA . 18236 1 1012 . 1 1 214 214 VAL CB C 13 32.276 0.017 0.5 1 . . . . 214 VAL CB . 18236 1 1013 . 1 1 214 214 VAL CG1 C 13 21.235 0.000 0.5 2 . . . . 214 VAL CG1 . 18236 1 1014 . 1 1 214 214 VAL CG2 C 13 20.231 0.000 0.5 2 . . . . 214 VAL CG2 . 18236 1 1015 . 1 1 214 214 VAL N N 15 125.029 0.052 0.5 1 . . . . 214 VAL N . 18236 1 1016 . 1 1 215 215 GLY H H 1 8.068 0.003 0.1 1 . . . . 215 GLY H . 18236 1 1017 . 1 1 215 215 GLY CA C 13 45.797 0.000 0.5 1 . . . . 215 GLY CA . 18236 1 1018 . 1 1 215 215 GLY N N 15 117.636 0.030 0.5 1 . . . . 215 GLY N . 18236 1 stop_ save_