data_5596 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the hypothetical protein yggU from E. coli. Northeast Structural Genomics Consortium Target ER14. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Xiao Rong . . 3 Huang Y. J. . 4 Acton Thomas B. . 5 Wu Maggie J. . 6 Mills Jeffrey L. . 7 Tejero Roberto T. . 8 Szyperski Thomas . . 9 Montelione Gaetano T. . stop_ _BMRB_accession_number 5596 _BMRB_flat_file_name bmr5596.str _Entry_type new _Submission_date 2002-11-21 _Accession_date 2002-11-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 608 '15N chemical shifts' 108 '13C chemical shifts' 454 'coupling constants' 27 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Letter to the Editor: Resonance assignments for the hypothetical protein yggU from Escherichia coli ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Mills Jeffrey L. . 3 Xiao Rong . . 4 Acton Thomas B. . 5 Wu Maggie J. . 6 Szyperski Thomas . . 7 Montelione Gaetano T. . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 27 _Journal_issue 3 _Page_first 285 _Page_last 286 _Year 2003 loop_ _Keyword "structural genomics" "Northeast Structural Genomics Consortium" ER14 "E. coli" stop_ save_ ################################## # Molecular system description # ################################## save_yggu_ecoli _Saveframe_category molecular_system _Mol_system_name yggu _Abbreviation_common yggu_ecoli _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ER14 $ER14 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1N91 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_ER14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common yggu_ecoli _Name_variant . _Abbreviation_common ER14 _Molecular_mass 11883 _Mol_thiol_state "not present" _Details "8 residue C-term tag." ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MDGVMSAVTVNDDGLVLRLY IQPKASRDSIVGLHGDEVKV AITAPPVDGQANSHLVKFLG KQFRVAKSQVVIEKGELGRH KQIKIINPQQIPPEVAALIN LEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 GLY 4 VAL 5 MET 6 SER 7 ALA 8 VAL 9 THR 10 VAL 11 ASN 12 ASP 13 ASP 14 GLY 15 LEU 16 VAL 17 LEU 18 ARG 19 LEU 20 TYR 21 ILE 22 GLN 23 PRO 24 LYS 25 ALA 26 SER 27 ARG 28 ASP 29 SER 30 ILE 31 VAL 32 GLY 33 LEU 34 HIS 35 GLY 36 ASP 37 GLU 38 VAL 39 LYS 40 VAL 41 ALA 42 ILE 43 THR 44 ALA 45 PRO 46 PRO 47 VAL 48 ASP 49 GLY 50 GLN 51 ALA 52 ASN 53 SER 54 HIS 55 LEU 56 VAL 57 LYS 58 PHE 59 LEU 60 GLY 61 LYS 62 GLN 63 PHE 64 ARG 65 VAL 66 ALA 67 LYS 68 SER 69 GLN 70 VAL 71 VAL 72 ILE 73 GLU 74 LYS 75 GLY 76 GLU 77 LEU 78 GLY 79 ARG 80 HIS 81 LYS 82 GLN 83 ILE 84 LYS 85 ILE 86 ILE 87 ASN 88 PRO 89 GLN 90 GLN 91 ILE 92 PRO 93 PRO 94 GLU 95 VAL 96 ALA 97 ALA 98 LEU 99 ILE 100 ASN 101 LEU 102 GLU 103 HIS 104 HIS 105 HIS 106 HIS 107 HIS 108 HIS stop_ _Sequence_homology_query_date 2004-12-06 _Sequence_homology_query_revised_last_date 2004-12-06 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1N91 "A Chain A, Solution Structure Of TheHypothetical Protein Yggu From E. Coli. NortheastStructural Genomics Consortium Target Er14" 100.00 108 100 100 10e-57 DBJ BAB37252.1 "hypothetical protein [Escherichia coliO157:H7]" 108.00 100 100 100 6e-50 GenBank AAG58084.1 "orf, hypothetical protein [Escherichiacoli O157:H7 EDL933]" 108.00 100 100 100 6e-50 GenBank AAN44425.1 "orf, conserved hypothetical protein[Shigella flexneri 2a str. 301]" 108.00 100 99 100 8e-50 GenBank AAN81987.1 "Hypothetical protein yggU [Escherichiacoli CFT073]" 108.00 100 99 100 8e-50 GenBank AAP18250.1 "hypothetical protein S3148 [Shigellaflexneri 2a str. 2457T]" 108.00 100 99 100 8e-50 GenBank AAC75990.1 "orf, hypothetical protein; conservedhypothetical protein [Escherichia coli K12]" 108.00 100 98 100 2e-49 PIR E91107 "hypothetical protein ECs3829 [imported] -Escherichia coli (strain O157:H7, substrain RIMD0509952)" 108.00 100 100 100 6e-50 PIR H85952 "hypothetical protein yggU [imported] -Escherichia coli (strain O157:H7, substrain EDL933)" 108.00 100 100 100 6e-50 PIR H65080 "hypothetical protein b2953 - Escherichiacoli (strain K-12)" 108.00 100 98 100 2e-49 REF NP_289525.1 "hypothetical protein Z4298[Escherichia coli O157:H7 EDL933]" 108.00 100 100 100 6e-50 REF NP_311856.1 "hypothetical protein ECs3829[Escherichia coli O157:H7]" 108.00 100 100 100 6e-50 REF NP_708718.1 "hypothetical protein SF2944 [Shigellaflexneri 2a str. 301]" 108.00 100 99 100 8e-50 REF NP_755414.1 "Hypothetical protein yggU [Escherichiacoli CFT073]" 108.00 100 99 100 8e-50 REF NP_838440.1 "hypothetical protein S3148 [Shigellaflexneri 2a str. 2457T]" 108.00 100 99 100 8e-50 SWISS-PROT Q8XCU6 "YGGU_ECO57 Hypothetical UPF0235 protein yggU" 112.50 96 100 100 2e-47 SWISS-PROT Q83JS1 "YGGU_SHIFL Hypothetical UPF0235 protein yggU" 112.50 96 99 100 2e-47 SWISS-PROT Q8FE28 "YGGU_ECOL6 Hypothetical UPF0235 protein yggU" 112.50 96 99 100 2e-47 SWISS-PROT P52060 "YGGU_ECOLI Hypothetical UPF0235 protein yggU" 112.50 96 98 100 5e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $ER14 "E. Coli" 562 Eubacteria . Escherichia coli yggU stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $ER14 'recombinant technology' "E. coli" Escherichia coli BL21pMgk plasmid pET21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; Two identical samples were run at two different sites ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ER14 1.0 mM "[U-100% 13C; U-100% 15N]" MES 20 mM . NaCL 50 mM . DTT 5 mM . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task spectrometer acquisition stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task "data processing" stop_ _Citation_label $ref_2 save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.106 loop_ _Task "peak picking" stop_ _Citation_label $ref_3 save_ save_AUTOASSIGN _Saveframe_category software _Name AUTOASSIGN loop_ _Task "automated assignment of backbone 1H, 13C, 15N chemical shifts" stop_ _Details ; In-house developed software for automating the peak assignment process ; _Citation_label $ref_4 save_ save_AUTOSTRUCTURE _Saveframe_category software _Name AUTOSTRUCTURE _Version 1.1.2 loop_ _Task "automated NOESY assignment and structure determination" stop_ _Details ; In-house developed software for automating the NOESY assignment and structure determination process. Structure calculations were performed using DYANA ; _Citation_label $ref_5 save_ save_HYPER _Saveframe_category software _Name HYPER _Version 2.70 loop_ _Task "data analysis" stop_ _Details ; In-house developed software for the determination of dihedral angle restraints from NMR data ; _Citation_label $ref_6 save_ save_TALOS _Saveframe_category software _Name TALOS _Version 2.1 loop_ _Task "data analysis" stop_ _Details ; Determination of torsion angle restraints based on chemical shift data and sequence homology ; _Citation_label $ref_7 save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task "structure refinement" stop_ _Details ; Initial structure refinement using torsion angle dynamics ; _Citation_label $ref_8 save_ save_XPLOR _Saveframe_category software _Name XPLOR _Version "2.0.4 (NIH)" loop_ _Task "structure refinement" stop_ _Details ; Refinement of final structures from AUTOSTRUCTURE (DYANA) ; _Citation_label $ref_9 save_ save_PDBStat _Saveframe_category software _Name PDBStat _Version 3.27 loop_ _Task "structure analysis" stop_ _Details ; In-house software for the analysis and superposition of the PDB structures. ; _Citation_label $ref_10 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details ; CABM ; save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details ; CABM ; save_ save_NMR_spectrometer3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details ; SUNY Buffalo ; save_ save_NMR_spectrometer4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details ; SUNY Buffalo ; save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-15N-HSQC (regular, NH2 only, full SW, MEXICO) 1H-13C-HSQC (aliphatic, aromatic) 3D 1H-15N NOESY 3D 1H-13C NOESY (aliphatic, aromatic) HNCO HNCA HN(CO)CA HN(CO)CACB HNCACB HA(CA)NH HA(CACO)NH (H)CC(CO)NH TOCSY H(CCCO)NH TOCSY HCCH COSY (regular, RD) HN RD HACA(CO)NH RD HBCBHACA(CO)NH RD HBCBHACACOHA RD HBCBcgcdHD RD H-TOCSY-CH-COSY RD 1H-15N HSQC-J ; _Details ; Citation for RD experiments: $ref_1 ; save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.05 n/a temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_ER14_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ER14 loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 ASP HA H 4.667 0.02 1 2 2 ASP HB2 H 2.733 0.02 2 3 2 ASP HB3 H 2.613 0.02 2 4 2 ASP CA C 54.944 0.1 1 5 2 ASP CB C 41.552 0.1 1 6 2 ASP C C 176.268 0.1 1 7 3 GLY H H 8.501 0.02 1 8 3 GLY HA2 H 3.938 0.02 2 9 3 GLY HA3 H 3.95 0.02 2 10 3 GLY CA C 45.512 0.1 1 11 3 GLY C C 173.833 0.1 1 12 3 GLY N N 109.522 0.1 1 13 4 VAL H H 7.974 0.02 1 14 4 VAL HA H 4.113 0.02 1 15 4 VAL HB H 2.042 0.02 1 16 4 VAL HG1 H 0.896 0.02 1 17 4 VAL HG2 H 0.896 0.02 1 18 4 VAL CA C 62.429 0.1 1 19 4 VAL CB C 33.067 0.1 1 20 4 VAL CG1 C 21.122 0.1 2 21 4 VAL CG2 C 21.099 0.1 2 22 4 VAL C C 176.195 0.1 1 23 4 VAL N N 119.582 0.1 1 24 5 MET H H 8.629 0.02 1 25 5 MET HA H 4.562 0.02 1 26 5 MET HB2 H 1.959 0.02 2 27 5 MET HB3 H 1.972 0.02 2 28 5 MET HG2 H 2.548 0.02 2 29 5 MET HG3 H 2.527 0.02 2 30 5 MET CA C 55.278 0.1 1 31 5 MET CB C 33.596 0.1 1 32 5 MET CG C 32.365 0.1 1 33 5 MET C C 175.72 0.1 1 34 5 MET N N 125.178 0.1 1 35 6 SER H H 8.367 0.02 1 36 6 SER HA H 4.585 0.02 1 37 6 SER HB2 H 3.853 0.02 2 38 6 SER HB3 H 3.767 0.02 2 39 6 SER CA C 57.926 0.1 1 40 6 SER CB C 64.585 0.1 1 41 6 SER C C 174.337 0.1 1 42 6 SER N N 117.145 0.1 1 43 7 ALA H H 8.843 0.02 1 44 7 ALA HA H 4.255 0.02 1 45 7 ALA HB H 1.318 0.02 1 46 7 ALA CA C 55.954 0.1 1 47 7 ALA CB C 19.494 0.1 1 48 7 ALA C C 176.908 0.1 1 49 7 ALA N N 128.324 0.1 1 50 8 VAL H H 7.715 0.02 1 51 8 VAL HA H 4.804 0.02 1 52 8 VAL HB H 1.879 0.02 1 53 8 VAL HG1 H 0.781 0.02 2 54 8 VAL HG2 H 0.865 0.02 2 55 8 VAL CA C 60.922 0.1 1 56 8 VAL CB C 34.673 0.1 1 57 8 VAL CG1 C 22.117 0.1 2 58 8 VAL CG2 C 21.872 0.1 2 59 8 VAL C C 174.703 0.1 1 60 8 VAL N N 112.566 0.1 1 61 9 THR H H 8.905 0.02 1 62 9 THR HA H 4.569 0.02 1 63 9 THR HB H 3.943 0.02 1 64 9 THR HG2 H 1.187 0.02 1 65 9 THR CA C 61.714 0.1 1 66 9 THR CB C 71.524 0.1 1 67 9 THR CG2 C 21.603 0.1 1 68 9 THR C C 172.891 0.1 1 69 9 THR N N 122.897 0.1 1 70 10 VAL H H 8.897 0.02 1 71 10 VAL HA H 4.306 0.02 1 72 10 VAL HB H 1.97 0.02 1 73 10 VAL HG1 H 0.878 0.02 2 74 10 VAL HG2 H 0.911 0.02 2 75 10 VAL CA C 62.579 0.1 1 76 10 VAL CB C 32.811 0.1 1 77 10 VAL CG1 C 21.422 0.1 2 78 10 VAL CG2 C 21.476 0.1 2 79 10 VAL C C 175.121 0.1 1 80 10 VAL N N 126.558 0.1 1 81 11 ASN H H 8.696 0.02 1 82 11 ASN HA H 5.107 0.02 1 83 11 ASN HB2 H 2.895 0.02 2 84 11 ASN HB3 H 2.829 0.02 2 85 11 ASN HD21 H 6.628 0.02 2 86 11 ASN HD22 H 7.467 0.02 2 87 11 ASN CA C 51.609 0.1 1 88 11 ASN CB C 41.576 0.1 1 89 11 ASN C C 175.299 0.1 1 90 11 ASN N N 126.004 0.1 1 91 11 ASN ND2 N 110.809 0.1 1 92 12 ASP H H 8.7 0.02 1 93 12 ASP HA H 4.343 0.02 1 94 12 ASP HB2 H 2.7 0.02 2 95 12 ASP HB3 H 2.597 0.02 2 96 12 ASP CA C 57.437 0.1 1 97 12 ASP CB C 40.556 0.1 1 98 12 ASP C C 176.915 0.1 1 99 12 ASP N N 118.623 0.1 1 100 13 ASP H H 8.227 0.02 1 101 13 ASP HA H 4.732 0.02 1 102 13 ASP HB2 H 2.842 0.02 2 103 13 ASP HB3 H 2.576 0.02 2 104 13 ASP CA C 53.378 0.1 1 105 13 ASP CB C 41.126 0.1 1 106 13 ASP C C 175.905 0.1 1 107 13 ASP N N 114.525 0.1 1 108 14 GLY H H 7.317 0.02 1 109 14 GLY HA2 H 4.944 0.02 2 110 14 GLY HA3 H 3.795 0.02 2 111 14 GLY CA C 46.015 0.1 1 112 14 GLY C C 171.324 0.1 1 113 14 GLY N N 106.841 0.1 1 114 15 LEU H H 8.502 0.02 1 115 15 LEU HA H 5.277 0.02 1 116 15 LEU HB2 H 1.329 0.02 2 117 15 LEU HB3 H 1.339 0.02 2 118 15 LEU HG H 1.543 0.02 1 119 15 LEU HD1 H 0.849 0.02 2 120 15 LEU HD2 H 0.846 0.02 2 121 15 LEU CA C 53.153 0.1 1 122 15 LEU CB C 47.062 0.1 1 123 15 LEU CG C 27.417 0.1 1 124 15 LEU CD1 C 25.783 0.1 2 125 15 LEU CD2 C 25.722 0.1 2 126 15 LEU C C 175.612 0.1 1 127 15 LEU N N 120.752 0.1 1 128 16 VAL H H 9.076 0.02 1 129 16 VAL HA H 4.719 0.02 1 130 16 VAL HB H 1.826 0.02 1 131 16 VAL HG1 H 0.784 0.02 2 132 16 VAL HG2 H 0.812 0.02 2 133 16 VAL CA C 62.214 0.1 1 134 16 VAL CB C 33.663 0.1 1 135 16 VAL CG1 C 21.596 0.1 2 136 16 VAL CG2 C 21.633 0.1 2 137 16 VAL C C 175.701 0.1 1 138 16 VAL N N 121.814 0.1 1 139 17 LEU H H 9.707 0.02 1 140 17 LEU HA H 5.292 0.02 1 141 17 LEU HB2 H 1.718 0.02 2 142 17 LEU HB3 H 1.401 0.02 2 143 17 LEU HG H 1.644 0.02 1 144 17 LEU CA C 53.457 0.1 1 145 17 LEU CB C 45.209 0.1 1 146 17 LEU CG C 27.662 0.1 1 147 17 LEU CD1 C 26.799 0.1 2 148 17 LEU CD2 C 25.957 0.1 2 149 17 LEU HD1 H 0.81 0.02 2 150 17 LEU HD2 H 0.922 0.02 2 151 17 LEU C C 175.933 0.1 1 152 17 LEU N N 128.058 0.1 1 153 18 ARG H H 9.015 0.02 1 154 18 ARG HA H 4.921 0.02 1 155 18 ARG HB2 H 2.173 0.02 2 156 18 ARG HB3 H 2.094 0.02 2 157 18 ARG HG2 H 1.78 0.02 2 158 18 ARG HG3 H 1.63 0.02 2 159 18 ARG HD2 H 3.325 0.02 2 160 18 ARG HD3 H 3.265 0.02 2 161 18 ARG CA C 56.437 0.1 1 162 18 ARG CB C 30.782 0.1 1 163 18 ARG CG C 28.348 0.1 1 164 18 ARG CD C 43.578 0.1 1 165 18 ARG C C 175.148 0.1 1 166 18 ARG N N 124.606 0.1 1 167 18 ARG HE H 6.922 0.02 1 168 18 ARG NE N 82.893 0.1 1 169 19 LEU H H 9.206 0.02 1 170 19 LEU HA H 5.655 0.02 1 171 19 LEU HB2 H 1.654 0.02 2 172 19 LEU HB3 H 1.417 0.02 2 173 19 LEU HG H 1.691 0.02 1 174 19 LEU HD1 H 0.897 0.02 2 175 19 LEU HD2 H 0.886 0.02 2 176 19 LEU CA C 53.309 0.1 1 177 19 LEU CB C 46.725 0.1 1 178 19 LEU CG C 26.744 0.1 1 179 19 LEU CD1 C 25.223 0.1 2 180 19 LEU CD2 C 28.116 0.1 2 181 19 LEU C C 175.251 0.1 1 182 19 LEU N N 121.636 0.1 1 183 20 TYR H H 8.787 0.02 1 184 20 TYR HA H 5.255 0.02 1 185 20 TYR HB2 H 3.069 0.02 2 186 20 TYR HB3 H 2.38 0.02 2 187 20 TYR HD1 H 6.295 0.02 2 188 20 TYR HD2 H 6.293 0.02 2 189 20 TYR HE1 H 6.431 0.02 1 190 20 TYR HE2 H 6.431 0.02 1 191 20 TYR CA C 55.095 0.1 1 192 20 TYR CB C 40.372 0.1 1 193 20 TYR CD1 C 132 0.1 1 194 20 TYR CD2 C 132 0.1 1 195 20 TYR CE1 C 117.4 0.1 1 196 20 TYR CE2 C 117.4 0.1 1 197 20 TYR C C 174.404 0.1 1 198 20 TYR N N 123.637 0.1 1 199 21 ILE H H 8.631 0.02 1 200 21 ILE HA H 4.763 0.02 1 201 21 ILE HB H 1.76 0.02 1 202 21 ILE HG12 H 1.473 0.02 2 203 21 ILE HG13 H 1.125 0.02 2 204 21 ILE HG2 H 0.701 0.02 1 205 21 ILE HD1 H 0.686 0.02 1 206 21 ILE CA C 58.298 0.1 1 207 21 ILE CB C 38.072 0.1 1 208 21 ILE CG1 C 27.693 0.1 1 209 21 ILE CG2 C 18.542 0.1 1 210 21 ILE CD1 C 13.072 0.1 1 211 21 ILE C C 174.211 0.1 1 212 21 ILE N N 125.642 0.1 1 213 22 GLN H H 8.733 0.02 1 214 22 GLN HA H 4.677 0.02 1 215 22 GLN HB2 H 1.666 0.02 2 216 22 GLN HB3 H 1.943 0.02 2 217 22 GLN HG2 H 2.197 0.02 2 218 22 GLN HG3 H 2.2 0.02 2 219 22 GLN HE21 H 6.658 0.02 2 220 22 GLN HE22 H 7.404 0.02 2 221 22 GLN CA C 51.693 0.1 1 222 22 GLN CB C 30.555 0.1 1 223 22 GLN CG C 33.55 0.1 1 224 22 GLN C C 172.335 0.1 1 225 22 GLN N N 126.849 0.1 1 226 22 GLN NE2 N 111.45 0.1 1 227 23 PRO HA H 4.811 0.02 1 228 23 PRO HB2 H 1.899 0.02 2 229 23 PRO HB3 H 1.818 0.02 2 230 23 PRO HG2 H 1.757 0.02 2 231 23 PRO HG3 H 1.678 0.02 2 232 23 PRO HD2 H 3.563 0.02 2 233 23 PRO HD3 H 3.566 0.02 2 234 23 PRO CA C 62.164 0.1 1 235 23 PRO CB C 32.563 0.1 1 236 23 PRO CG C 26.704 0.1 1 237 23 PRO CD C 50.457 0.1 1 238 23 PRO C C 175.21 0.1 1 239 24 LYS H H 8.428 0.02 1 240 24 LYS HA H 3.516 0.02 1 241 24 LYS HB2 H 2.135 0.02 2 242 24 LYS HB3 H 1.576 0.02 2 243 24 LYS HG2 H 1.401 0.02 2 244 24 LYS HG3 H 1.385 0.02 2 245 24 LYS HD2 H 1.642 0.02 2 246 24 LYS HD3 H 1.631 0.02 2 247 24 LYS HE2 H 2.955 0.02 2 248 24 LYS HE3 H 2.933 0.02 2 249 24 LYS CA C 57.039 0.1 1 250 24 LYS CB C 30.924 0.1 1 251 24 LYS CG C 26.451 0.1 1 252 24 LYS CD C 29.081 0.1 1 253 24 LYS CE C 41.972 0.1 1 254 24 LYS C C 175.123 0.1 1 255 24 LYS N N 116.472 0.1 1 256 25 ALA H H 8.527 0.02 1 257 25 ALA HA H 4.339 0.02 1 258 25 ALA HB H 1.208 0.02 1 259 25 ALA CA C 51.255 0.1 1 260 25 ALA CB C 21.525 0.1 1 261 25 ALA C C 177.626 0.1 1 262 25 ALA N N 122.039 0.1 1 263 26 SER H H 8.572 0.02 1 264 26 SER HA H 4.142 0.02 1 265 26 SER HB2 H 3.85 0.02 2 266 26 SER HB3 H 3.851 0.02 2 267 26 SER CA C 60.292 0.1 1 268 26 SER CB C 63.552 0.1 1 269 26 SER C C 174.418 0.1 1 270 26 SER N N 113.249 0.1 1 271 27 ARG H H 7.086 0.02 1 272 27 ARG HA H 4.183 0.02 1 273 27 ARG HB2 H 1.679 0.02 2 274 27 ARG HB3 H 1.587 0.02 2 275 27 ARG HG2 H 1.462 0.02 2 276 27 ARG HG3 H 1.28 0.02 2 277 27 ARG HD2 H 3.119 0.02 2 278 27 ARG HD3 H 3.118 0.02 2 279 27 ARG CA C 54.58 0.1 1 280 27 ARG CB C 33.209 0.1 1 281 27 ARG CG C 26.373 0.1 1 282 27 ARG CD C 43.566 0.1 1 283 27 ARG C C 173.856 0.1 1 284 27 ARG N N 116.786 0.1 1 285 28 ASP H H 8.299 0.02 1 286 28 ASP HA H 5.031 0.02 1 287 28 ASP HB2 H 2.097 0.02 2 288 28 ASP HB3 H 1.213 0.02 2 289 28 ASP CA C 53.479 0.1 1 290 28 ASP CB C 41.0 0.1 1 291 28 ASP C C 176.738 0.1 1 292 28 ASP N N 122.769 0.1 1 293 29 SER H H 9.295 0.02 1 294 29 SER HA H 4.598 0.02 1 295 29 SER HB2 H 3.63 0.02 2 296 29 SER HB3 H 3.555 0.02 2 297 29 SER CA C 58.725 0.1 1 298 29 SER CB C 65.73 0.1 1 299 29 SER C C 173.315 0.1 1 300 29 SER N N 117.68 0.1 1 301 30 ILE H H 9.109 0.02 1 302 30 ILE HA H 4.259 0.02 1 303 30 ILE HB H 1.887 0.02 1 304 30 ILE HG12 H 1.909 0.02 2 305 30 ILE HG13 H 0.967 0.02 2 306 30 ILE HG2 H 0.666 0.02 1 307 30 ILE HD1 H 0.723 0.02 1 308 30 ILE CA C 62.829 0.1 1 309 30 ILE CB C 36.792 0.1 1 310 30 ILE CG1 C 28.332 0.1 1 311 30 ILE CG2 C 17.651 0.1 1 312 30 ILE CD1 C 12.946 0.1 1 313 30 ILE C C 174.747 0.1 1 314 30 ILE N N 125.585 0.1 1 315 31 VAL H H 8.564 0.02 1 316 31 VAL HA H 3.857 0.02 1 317 31 VAL HB H 1.806 0.02 1 318 31 VAL HG1 H 0.917 0.02 2 319 31 VAL HG2 H 0.936 0.02 2 320 31 VAL CA C 65.205 0.1 1 321 31 VAL CB C 32.799 0.1 1 322 31 VAL CG1 C 22.048 0.1 2 323 31 VAL CG2 C 21.444 0.1 2 324 31 VAL C C 176.882 0.1 1 325 31 VAL N N 128.704 0.1 1 326 32 GLY H H 7.125 0.02 1 327 32 GLY HA2 H 4.671 0.02 2 328 32 GLY HA3 H 3.678 0.02 2 329 32 GLY CA C 44.256 0.1 1 330 32 GLY C C 171.731 0.1 1 331 32 GLY N N 101.844 0.1 1 332 33 LEU H H 8.963 0.02 1 333 33 LEU HA H 4.578 0.02 1 334 33 LEU HB2 H 1.766 0.02 2 335 33 LEU HB3 H 1.59 0.02 2 336 33 LEU HG H 1.647 0.02 1 337 33 LEU HD1 H 0.897 0.02 2 338 33 LEU HD2 H 0.895 0.02 2 339 33 LEU CA C 56.143 0.1 1 340 33 LEU CB C 43.5 0.1 1 341 33 LEU CG C 27.08 0.1 1 342 33 LEU CD1 C 25.15 0.1 2 343 33 LEU CD2 C 24.404 0.1 2 344 33 LEU C C 176.973 0.1 1 345 33 LEU N N 122.36 0.1 1 346 34 HIS H H 9.516 0.02 1 347 34 HIS HA H 4.756 0.02 1 348 34 HIS HB2 H 3.045 0.02 2 349 34 HIS HB3 H 2.759 0.02 2 350 34 HIS HD2 H 6.737 0.02 1 351 34 HIS CA C 55.964 0.1 1 352 34 HIS CB C 32.819 0.1 1 353 34 HIS CD2 C 120.3 0.1 1 354 34 HIS C C 174.918 0.1 1 355 34 HIS N N 127.834 0.1 1 356 35 GLY H H 8.92 0.02 1 357 35 GLY HA2 H 3.914 0.02 2 358 35 GLY HA3 H 3.509 0.02 2 359 35 GLY CA C 47.611 0.1 1 360 35 GLY C C 173.715 0.1 1 361 35 GLY N N 117.234 0.1 1 362 36 ASP H H 8.384 0.02 1 363 36 ASP HA H 4.77 0.02 1 364 36 ASP HB2 H 2.906 0.02 2 365 36 ASP HB3 H 2.589 0.02 2 366 36 ASP CA C 53.382 0.1 1 367 36 ASP CB C 40.718 0.1 1 368 36 ASP C C 174.205 0.1 1 369 36 ASP N N 128.049 0.1 1 370 37 GLU H H 7.665 0.02 1 371 37 GLU HA H 4.786 0.02 1 372 37 GLU HB2 H 2.127 0.02 2 373 37 GLU HB3 H 1.947 0.02 2 374 37 GLU HG2 H 2.076 0.02 2 375 37 GLU HG3 H 2.474 0.02 2 376 37 GLU CA C 54.485 0.1 1 377 37 GLU CB C 35.952 0.1 1 378 37 GLU CG C 37.586 0.1 1 379 37 GLU C C 174.702 0.1 1 380 37 GLU N N 115.674 0.1 1 381 38 VAL H H 9.498 0.02 1 382 38 VAL HA H 4.231 0.02 1 383 38 VAL HB H 2.11 0.02 1 384 38 VAL HG1 H 0.714 0.02 2 385 38 VAL HG2 H 0.853 0.02 2 386 38 VAL CA C 62.143 0.1 1 387 38 VAL CB C 32.586 0.1 1 388 38 VAL CG1 C 22.01 0.1 2 389 38 VAL CG2 C 22.685 0.1 2 390 38 VAL C C 175.725 0.1 1 391 38 VAL N N 120.755 0.1 1 392 39 LYS H H 9.365 0.02 1 393 39 LYS HA H 5.403 0.02 1 394 39 LYS HB2 H 1.875 0.02 2 395 39 LYS HB3 H 1.63 0.02 2 396 39 LYS HG2 H 1.297 0.02 2 397 39 LYS HG3 H 1.116 0.02 2 398 39 LYS HD2 H 1.544 0.02 2 399 39 LYS HD3 H 1.51 0.02 2 400 39 LYS HE2 H 2.598 0.02 2 401 39 LYS HE3 H 2.692 0.02 2 402 39 LYS CA C 56.042 0.1 1 403 39 LYS CB C 33.756 0.1 1 404 39 LYS CG C 25.475 0.1 1 405 39 LYS CD C 29.879 0.1 1 406 39 LYS CE C 42.035 0.1 1 407 39 LYS C C 175.23 0.1 1 408 39 LYS N N 129.953 0.1 1 409 40 VAL H H 8.965 0.02 1 410 40 VAL HA H 4.726 0.02 1 411 40 VAL HB H 1.89 0.02 1 412 40 VAL HG1 H 0.856 0.02 2 413 40 VAL HG2 H 1.026 0.02 2 414 40 VAL CA C 61.296 0.1 1 415 40 VAL CB C 35.179 0.1 1 416 40 VAL CG1 C 21.86 0.1 2 417 40 VAL CG2 C 23.688 0.1 2 418 40 VAL C C 173.1 0.1 1 419 40 VAL N N 128.487 0.1 1 420 41 ALA H H 9.255 0.02 1 421 41 ALA HA H 5.113 0.02 1 422 41 ALA HB H 1.232 0.02 1 423 41 ALA CA C 50.268 0.1 1 424 41 ALA CB C 20.327 0.1 1 425 41 ALA C C 176.004 0.1 1 426 41 ALA N N 132.493 0.1 1 427 42 ILE H H 8.209 0.02 1 428 42 ILE HA H 5.602 0.02 1 429 42 ILE HB H 1.67 0.02 1 430 42 ILE HG12 H 1.367 0.02 2 431 42 ILE HG13 H 0.853 0.02 2 432 42 ILE HG2 H 0.728 0.02 1 433 42 ILE HD1 H 0.75 0.02 1 434 42 ILE CA C 57.81 0.1 1 435 42 ILE CB C 43.479 0.1 1 436 42 ILE CG1 C 25.009 0.1 1 437 42 ILE CG2 C 17.91 0.1 1 438 42 ILE CD1 C 14.865 0.1 1 439 42 ILE C C 176.459 0.1 1 440 42 ILE N N 111.855 0.1 1 441 43 THR H H 8.307 0.02 1 442 43 THR HA H 4.257 0.02 1 443 43 THR HB H 4.202 0.02 1 444 43 THR HG2 H 0.916 0.02 1 445 43 THR CA C 62.11 0.1 1 446 43 THR CB C 69.417 0.1 1 447 43 THR CG2 C 20.667 0.1 1 448 43 THR C C 175.287 0.1 1 449 43 THR N N 110.725 0.1 1 450 44 ALA H H 5.617 0.02 1 451 44 ALA HA H 4.207 0.02 1 452 44 ALA HB H 0.929 0.02 1 453 44 ALA CA C 50.231 0.1 1 454 44 ALA CB C 18.413 0.1 1 455 44 ALA C C 173.007 0.1 1 456 44 ALA N N 121.488 0.1 1 457 45 PRO HA H 4.525 0.02 1 458 45 PRO HB2 H 2.358 0.02 2 459 45 PRO HB3 H 1.911 0.02 2 460 45 PRO HG2 H 2.05 0.02 2 461 45 PRO HG3 H 1.883 0.02 2 462 45 PRO HD2 H 3.741 0.02 2 463 45 PRO HD3 H 3.427 0.02 2 464 45 PRO CA C 61.476 0.1 1 465 45 PRO CB C 31.547 0.1 1 466 45 PRO CG C 27.161 0.1 1 467 45 PRO CD C 50.236 0.1 1 468 45 PRO C C 174.335 0.1 1 469 46 PRO HA H 4.362 0.02 1 470 46 PRO HB2 H 2.276 0.02 2 471 46 PRO HB3 H 1.761 0.02 2 472 46 PRO HG2 H 1.99 0.02 2 473 46 PRO HG3 H 1.978 0.02 2 474 46 PRO HD2 H 3.343 0.02 2 475 46 PRO HD3 H 3.717 0.02 2 476 46 PRO CA C 62.826 0.1 1 477 46 PRO CB C 29.87 0.1 1 478 46 PRO CG C 27.482 0.1 1 479 46 PRO CD C 49.933 0.1 1 480 46 PRO C C 175.977 0.1 1 481 47 VAL H H 7.674 0.02 1 482 47 VAL HA H 4.106 0.02 1 483 47 VAL HB H 1.875 0.02 1 484 47 VAL HG1 H 0.927 0.02 2 485 47 VAL HG2 H 1.02 0.02 2 486 47 VAL CA C 62.133 0.1 1 487 47 VAL CB C 33.633 0.1 1 488 47 VAL CG1 C 20.694 0.1 2 489 47 VAL CG2 C 21.394 0.1 2 490 47 VAL C C 177.408 0.1 1 491 47 VAL N N 121.883 0.1 1 492 48 ASP H H 8.582 0.02 1 493 48 ASP HA H 4.389 0.02 1 494 48 ASP HB2 H 2.733 0.02 2 495 48 ASP HB3 H 2.565 0.02 2 496 48 ASP CA C 59.114 0.1 1 497 48 ASP CB C 41.947 0.1 1 498 48 ASP C C 177.42 0.1 1 499 48 ASP N N 126.393 0.1 1 500 49 GLY H H 8.936 0.02 1 501 49 GLY HA2 H 3.978 0.02 2 502 49 GLY HA3 H 3.929 0.02 2 503 49 GLY CA C 47.58 0.1 1 504 49 GLY N N 106.096 0.1 1 505 50 GLN H H 7.379 0.02 1 506 50 GLN HA H 4.303 0.02 1 507 50 GLN HB2 H 2.14 0.02 2 508 50 GLN HB3 H 2.033 0.02 2 509 50 GLN HG2 H 2.443 0.02 2 510 50 GLN HG3 H 2.385 0.02 2 511 50 GLN HE21 H 6.852 0.02 2 512 50 GLN HE22 H 7.574 0.02 2 513 50 GLN CA C 58.167 0.1 1 514 50 GLN CB C 29.468 0.1 1 515 50 GLN CG C 34.328 0.1 1 516 50 GLN C C 178.237 0.1 1 517 50 GLN N N 120.278 0.1 1 518 50 GLN NE2 N 110.944 0.1 1 519 51 ALA H H 8.708 0.02 1 520 51 ALA HA H 3.839 0.02 1 521 51 ALA HB H 1.371 0.02 1 522 51 ALA CA C 55.972 0.1 1 523 51 ALA CB C 17.567 0.1 1 524 51 ALA C C 179.55 0.1 1 525 51 ALA N N 123.111 0.1 1 526 52 ASN H H 8.668 0.02 1 527 52 ASN HA H 4.428 0.02 1 528 52 ASN HB2 H 2.928 0.02 2 529 52 ASN HB3 H 2.709 0.02 2 530 52 ASN HD21 H 7.631 0.02 2 531 52 ASN HD22 H 8.394 0.02 2 532 52 ASN CA C 56.414 0.1 1 533 52 ASN CB C 37.687 0.1 1 534 52 ASN C C 177.51 0.1 1 535 52 ASN N N 116.52 0.1 1 536 52 ASN ND2 N 112.855 0.1 1 537 53 SER H H 7.768 0.02 1 538 53 SER HA H 4.224 0.02 1 539 53 SER HB2 H 4.016 0.02 2 540 53 SER HB3 H 4.027 0.02 2 541 53 SER CA C 61.722 0.1 1 542 53 SER CB C 62.755 0.1 1 543 53 SER C C 177.242 0.1 1 544 53 SER N N 114.717 0.1 1 545 54 HIS H H 8.216 0.02 1 546 54 HIS HA H 4.132 0.02 1 547 54 HIS HB2 H 3.189 0.02 2 548 54 HIS HB3 H 3.239 0.02 2 549 54 HIS HD2 H 6.536 0.02 1 550 54 HIS CA C 60.255 0.1 1 551 54 HIS CB C 32.877 0.1 1 552 54 HIS CD2 C 116.0 0.1 1 553 54 HIS C C 178.237 0.1 1 554 54 HIS N N 122.719 0.1 1 555 55 LEU H H 8.896 0.02 1 556 55 LEU HA H 4.141 0.02 1 557 55 LEU HB2 H 2.239 0.02 2 558 55 LEU HB3 H 1.727 0.02 2 559 55 LEU HG H 1.587 0.02 1 560 55 LEU HD1 H 0.98 0.02 2 561 55 LEU HD2 H 0.86 0.02 2 562 55 LEU CD1 C 23.9 0.1 2 563 55 LEU CD2 C 26.9 0.1 2 564 55 LEU CA C 58.623 0.1 1 565 55 LEU CB C 42.749 0.1 1 566 55 LEU CG C 27.151 0.1 1 567 55 LEU C C 178.221 0.1 1 568 55 LEU N N 120.217 0.1 1 569 56 VAL H H 8.532 0.02 1 570 56 VAL HA H 3.635 0.02 1 571 56 VAL HB H 2.246 0.02 1 572 56 VAL HG1 H 1.037 0.02 2 573 56 VAL HG2 H 1.111 0.02 2 574 56 VAL CA C 67.653 0.1 1 575 56 VAL CB C 31.705 0.1 1 576 56 VAL CG1 C 21.464 0.1 2 577 56 VAL CG2 C 22.213 0.1 2 578 56 VAL C C 178.417 0.1 1 579 56 VAL N N 118.155 0.1 1 580 57 LYS H H 7.613 0.02 1 581 57 LYS HA H 4.099 0.02 1 582 57 LYS HB2 H 1.911 0.02 2 583 57 LYS HB3 H 1.926 0.02 2 584 57 LYS HG2 H 1.589 0.02 2 585 57 LYS HG3 H 1.409 0.02 2 586 57 LYS HD2 H 1.7 0.02 2 587 57 LYS HD3 H 1.692 0.02 2 588 57 LYS HE2 H 2.954 0.02 2 589 57 LYS HE3 H 2.94 0.02 2 590 57 LYS CA C 60.04 0.1 1 591 57 LYS CB C 32.472 0.1 1 592 57 LYS CG C 25.287 0.1 1 593 57 LYS CD C 29.731 0.1 1 594 57 LYS CE C 42.165 0.1 1 595 57 LYS C C 179.356 0.1 1 596 57 LYS N N 121.024 0.1 1 597 58 PHE H H 8.287 0.02 1 598 58 PHE HA H 4.524 0.02 1 599 58 PHE HB2 H 3.282 0.02 2 600 58 PHE HB3 H 3.063 0.02 2 601 58 PHE CA C 60.578 0.1 1 602 58 PHE CB C 39.241 0.1 1 603 58 PHE N N 120.987 0.1 1 604 58 PHE HD1 H 7.197 0.02 1 605 58 PHE HD2 H 7.197 0.02 1 606 58 PHE HE1 H 7.16 0.02 1 607 58 PHE HE2 H 7.16 0.02 1 608 58 PHE HZ H 7.05 0.02 1 609 58 PHE CD1 C 131.8 0.1 1 610 58 PHE CD2 C 131.8 0.1 1 611 58 PHE CE1 C 131.7 0.1 1 612 58 PHE CE2 C 131.7 0.1 1 613 58 PHE CZ C 129.1 0.1 1 614 58 PHE C C 177.552 0.1 1 615 59 LEU H H 9.156 0.02 1 616 59 LEU HA H 3.748 0.02 1 617 59 LEU HB2 H 2.025 0.02 2 618 59 LEU HB3 H 1.283 0.02 2 619 59 LEU HG H 2.175 0.02 1 620 59 LEU HD1 H 0.829 0.02 2 621 59 LEU HD2 H 0.809 0.02 2 622 59 LEU CA C 57.966 0.1 1 623 59 LEU CB C 41.27 0.1 1 624 59 LEU CG C 26.765 0.1 1 625 59 LEU CD1 C 21.506 0.1 2 626 59 LEU CD2 C 27.484 0.1 2 627 59 LEU C C 179.164 0.1 1 628 59 LEU N N 118.207 0.1 1 629 60 GLY H H 8.644 0.02 1 630 60 GLY HA2 H 3.725 0.02 2 631 60 GLY HA3 H 3.712 0.02 2 632 60 GLY CA C 47.38 0.1 1 633 60 GLY C C 175.745 0.1 1 634 60 GLY N N 107.86 0.1 1 635 61 LYS H H 7.5 0.02 1 636 61 LYS HA H 4.175 0.02 1 637 61 LYS HB2 H 1.994 0.02 2 638 61 LYS HB3 H 1.997 0.02 2 639 61 LYS HG2 H 1.466 0.02 2 640 61 LYS HG3 H 1.574 0.02 2 641 61 LYS HD2 H 1.737 0.02 2 642 61 LYS HD3 H 1.748 0.02 2 643 61 LYS HE2 H 3.019 0.02 2 644 61 LYS HE3 H 3.012 0.02 2 645 61 LYS CA C 59.147 0.1 1 646 61 LYS CB C 32.434 0.1 1 647 61 LYS CG C 25.18 0.1 1 648 61 LYS CD C 29.438 0.1 1 649 61 LYS CE C 42.422 0.1 1 650 61 LYS C C 180.146 0.1 1 651 61 LYS N N 120.263 0.1 1 652 62 GLN H H 8.077 0.02 1 653 62 GLN HA H 3.636 0.02 1 654 62 GLN HB2 H 1.609 0.02 2 655 62 GLN HB3 H 1.562 0.02 2 656 62 GLN HG2 H 1.61 0.02 2 657 62 GLN HG3 H 1.058 0.02 2 658 62 GLN HE21 H 6.682 0.02 2 659 62 GLN HE22 H 7.013 0.02 2 660 62 GLN CA C 58.37 0.1 1 661 62 GLN CB C 28.813 0.1 1 662 62 GLN CG C 34.196 0.1 1 663 62 GLN C C 176.997 0.1 1 664 62 GLN N N 117.643 0.1 1 665 62 GLN NE2 N 114.701 0.1 1 666 63 PHE H H 8.031 0.02 1 667 63 PHE HA H 5.088 0.02 1 668 63 PHE HB2 H 3.38 0.02 2 669 63 PHE HB3 H 2.683 0.02 2 670 63 PHE HD1 H 7.887 0.02 1 671 63 PHE HD2 H 7.887 0.02 1 672 63 PHE CA C 57.901 0.1 1 673 63 PHE CB C 39.738 0.1 1 674 63 PHE CD1 C 133.7 0.1 1 675 63 PHE CD2 C 133.7 0.1 1 676 63 PHE N N 112.8 0.1 1 677 63 PHE HE1 H 7.1 0.02 1 678 63 PHE HE2 H 7.1 0.02 1 679 63 PHE HZ H 7.02 0.02 1 680 63 PHE CE1 C 130 0.1 1 681 63 PHE CE2 C 130 0.1 1 682 63 PHE CZ C 127.8 0.1 1 683 63 PHE C C 173.705 0.1 1 684 64 ARG H H 7.705 0.02 1 685 64 ARG HA H 3.966 0.02 1 686 64 ARG HB2 H 2.107 0.02 2 687 64 ARG HB3 H 1.511 0.02 2 688 64 ARG HG2 H 1.675 0.02 2 689 64 ARG HG3 H 1.494 0.02 2 690 64 ARG HD2 H 3.122 0.02 2 691 64 ARG HD3 H 3.12 0.02 2 692 64 ARG CA C 57.223 0.1 1 693 64 ARG CB C 29.516 0.1 1 694 64 ARG CG C 28.141 0.1 1 695 64 ARG CD C 44.082 0.1 1 696 64 ARG C C 174.3 0.1 1 697 64 ARG N N 122.803 0.1 1 698 65 VAL H H 8.519 0.02 1 699 65 VAL HA H 4.822 0.02 1 700 65 VAL HB H 2.24 0.02 1 701 65 VAL HG1 H 0.672 0.02 2 702 65 VAL HG2 H 0.98 0.02 2 703 65 VAL CA C 58.583 0.1 1 704 65 VAL CB C 36.087 0.1 1 705 65 VAL CG1 C 19.562 0.1 2 706 65 VAL CG2 C 24.002 0.1 2 707 65 VAL C C 175.201 0.1 1 708 65 VAL N N 108.717 0.1 1 709 66 ALA H H 7.827 0.02 1 710 66 ALA HA H 4.337 0.02 1 711 66 ALA HB H 1.492 0.02 1 712 66 ALA CA C 51.618 0.1 1 713 66 ALA CB C 19.973 0.1 1 714 66 ALA C C 178.835 0.1 1 715 66 ALA N N 122.781 0.1 1 716 67 LYS H H 8.527 0.02 1 717 67 LYS HA H 3.883 0.02 1 718 67 LYS HB2 H 1.873 0.02 2 719 67 LYS HB3 H 1.796 0.02 2 720 67 LYS HG2 H 1.541 0.02 2 721 67 LYS HG3 H 1.437 0.02 2 722 67 LYS HD2 H 1.748 0.02 2 723 67 LYS HD3 H 1.74 0.02 2 724 67 LYS HE2 H 3.022 0.02 2 725 67 LYS HE3 H 3.013 0.02 2 726 67 LYS CA C 60.297 0.1 1 727 67 LYS CB C 32.206 0.1 1 728 67 LYS CG C 24.905 0.1 1 729 67 LYS CD C 29.758 0.1 1 730 67 LYS CE C 42.178 0.1 1 731 67 LYS C C 178.119 0.1 1 732 67 LYS N N 120.443 0.1 1 733 68 SER H H 7.764 0.02 1 734 68 SER HA H 4.21 0.02 1 735 68 SER HB2 H 4.012 0.02 2 736 68 SER HB3 H 3.882 0.02 2 737 68 SER CA C 59.799 0.1 1 738 68 SER CB C 62.691 0.1 1 739 68 SER C C 175.374 0.1 1 740 68 SER N N 110.092 0.1 1 741 69 GLN H H 7.959 0.02 1 742 69 GLN HA H 4.257 0.02 1 743 69 GLN HB2 H 2.947 0.02 2 744 69 GLN HB3 H 2.167 0.02 2 745 69 GLN HG2 H 2.315 0.02 2 746 69 GLN HG3 H 2.206 0.02 2 747 69 GLN HE21 H 7.207 0.02 2 748 69 GLN HE22 H 7.788 0.02 2 749 69 GLN CA C 55.897 0.1 1 750 69 GLN CB C 29.491 0.1 1 751 69 GLN CG C 36.249 0.1 1 752 69 GLN C C 172.625 0.1 1 753 69 GLN N N 120.031 0.1 1 754 69 GLN NE2 N 113.23 0.1 1 755 70 VAL H H 7.336 0.02 1 756 70 VAL HA H 4.496 0.02 1 757 70 VAL HB H 2.355 0.02 1 758 70 VAL HG1 H 0.737 0.02 2 759 70 VAL HG2 H 0.749 0.02 2 760 70 VAL CA C 61.889 0.1 1 761 70 VAL CB C 31.83 0.1 1 762 70 VAL CG1 C 19.838 0.1 2 763 70 VAL CG2 C 23.076 0.1 2 764 70 VAL C C 174.336 0.1 1 765 70 VAL N N 120.365 0.1 1 766 71 VAL H H 9.109 0.02 1 767 71 VAL HA H 4.211 0.02 1 768 71 VAL HB H 1.997 0.02 1 769 71 VAL HG1 H 0.83 0.02 1 770 71 VAL HG2 H 0.83 0.02 1 771 71 VAL CA C 61.43 0.1 1 772 71 VAL CB C 35.412 0.1 1 773 71 VAL CG1 C 20.949 0.1 2 774 71 VAL CG2 C 20.708 0.1 2 775 71 VAL C C 176.028 0.1 1 776 71 VAL N N 126.067 0.1 1 777 72 ILE H H 9.074 0.02 1 778 72 ILE HA H 4.129 0.02 1 779 72 ILE HB H 1.876 0.02 1 780 72 ILE HG12 H 1.642 0.02 2 781 72 ILE HG13 H 0.624 0.02 2 782 72 ILE HG2 H 0.589 0.02 1 783 72 ILE HD1 H 0.799 0.02 1 784 72 ILE CA C 62.452 0.1 1 785 72 ILE CB C 36.529 0.1 1 786 72 ILE CG1 C 27.423 0.1 1 787 72 ILE CG2 C 17.439 0.1 1 788 72 ILE CD1 C 12.916 0.1 1 789 72 ILE C C 175.355 0.1 1 790 72 ILE N N 127.611 0.1 1 791 73 GLU H H 8.889 0.02 1 792 73 GLU HA H 4.243 0.02 1 793 73 GLU HB2 H 1.974 0.02 2 794 73 GLU HB3 H 1.816 0.02 2 795 73 GLU HG2 H 2.27 0.02 2 796 73 GLU HG3 H 1.962 0.02 2 797 73 GLU CA C 58.772 0.1 1 798 73 GLU CB C 32.136 0.1 1 799 73 GLU CG C 38.186 0.1 1 800 73 GLU C C 177.208 0.1 1 801 73 GLU N N 129.75 0.1 1 802 74 LYS H H 7.921 0.02 1 803 74 LYS HA H 4.659 0.02 1 804 74 LYS HB2 H 1.888 0.02 2 805 74 LYS HB3 H 1.625 0.02 2 806 74 LYS HG2 H 1.471 0.02 2 807 74 LYS HG3 H 1.313 0.02 2 808 74 LYS HD2 H 1.562 0.02 2 809 74 LYS HD3 H 1.664 0.02 2 810 74 LYS HE2 H 2.95 0.02 2 811 74 LYS HE3 H 2.941 0.02 2 812 74 LYS CA C 55.661 0.1 1 813 74 LYS CB C 37.263 0.1 1 814 74 LYS CG C 25.42 0.1 1 815 74 LYS CD C 29.555 0.1 1 816 74 LYS CE C 42.258 0.1 1 817 74 LYS C C 176.069 0.1 1 818 74 LYS N N 115.087 0.1 1 819 75 GLY H H 8.884 0.02 1 820 75 GLY HA2 H 4.557 0.02 2 821 75 GLY HA3 H 3.797 0.02 2 822 75 GLY CA C 46.462 0.1 1 823 75 GLY C C 174.432 0.1 1 824 75 GLY N N 110.07 0.1 1 825 76 GLU H H 8.627 0.02 1 826 76 GLU HA H 3.603 0.02 1 827 76 GLU HB2 H 2.062 0.02 2 828 76 GLU HB3 H 1.926 0.02 2 829 76 GLU HG2 H 2.165 0.02 2 830 76 GLU HG3 H 2.158 0.02 2 831 76 GLU CA C 61.208 0.1 1 832 76 GLU CB C 29.481 0.1 1 833 76 GLU CG C 36.64 0.1 1 834 76 GLU C C 176.977 0.1 1 835 76 GLU N N 121.501 0.1 1 836 77 LEU H H 8.12 0.02 1 837 77 LEU HA H 4.602 0.02 1 838 77 LEU HB2 H 1.705 0.02 2 839 77 LEU HB3 H 1.454 0.02 2 840 77 LEU HG H 1.636 0.02 1 841 77 LEU HD1 H 0.823 0.02 2 842 77 LEU HD2 H 0.912 0.02 2 843 77 LEU CA C 53.556 0.1 1 844 77 LEU CB C 41.77 0.1 1 845 77 LEU CG C 27.252 0.1 1 846 77 LEU CD1 C 22.919 0.1 2 847 77 LEU CD2 C 25.278 0.1 2 848 77 LEU C C 177.966 0.1 1 849 77 LEU N N 114.835 0.1 1 850 78 GLY H H 8.581 0.02 1 851 78 GLY HA2 H 4.386 0.02 2 852 78 GLY HA3 H 4.021 0.02 2 853 78 GLY CA C 44.719 0.1 1 854 78 GLY C C 174.115 0.1 1 855 78 GLY N N 111.261 0.1 1 856 79 ARG H H 8.634 0.02 1 857 79 ARG HA H 4.093 0.02 1 858 79 ARG HB2 H 1.533 0.02 2 859 79 ARG HB3 H 1.961 0.02 2 860 79 ARG HG2 H 1.696 0.02 2 861 79 ARG HG3 H 1.448 0.02 2 862 79 ARG HD2 H 3.135 0.02 2 863 79 ARG HD3 H 3.137 0.02 2 864 79 ARG CA C 57.105 0.1 1 865 79 ARG CB C 31.683 0.1 1 866 79 ARG CG C 27.534 0.1 1 867 79 ARG CD C 43.471 0.1 1 868 79 ARG C C 175.633 0.1 1 869 79 ARG N N 113.45 0.1 1 870 80 HIS H H 7.999 0.02 1 871 80 HIS HA H 5.473 0.02 1 872 80 HIS HB2 H 3.171 0.02 2 873 80 HIS HB3 H 3.223 0.02 2 874 80 HIS HD2 H 7.42 0.02 1 875 80 HIS CA C 54.652 0.1 1 876 80 HIS CB C 29.091 0.1 1 877 80 HIS CD2 C 121.4 0.1 1 878 80 HIS C C 175.385 0.1 1 879 80 HIS N N 117.373 0.1 1 880 81 LYS H H 9.227 0.02 1 881 81 LYS HA H 5.211 0.02 1 882 81 LYS HB2 H 1.671 0.02 2 883 81 LYS HB3 H 1.415 0.02 2 884 81 LYS HG2 H 1.032 0.02 2 885 81 LYS HG3 H 1.984 0.02 2 886 81 LYS HD2 H 1.334 0.02 2 887 81 LYS HD3 H 1.234 0.02 2 888 81 LYS HE2 H 3.075 0.02 2 889 81 LYS HE3 H 2.856 0.02 2 890 81 LYS CA C 54.752 0.1 1 891 81 LYS CB C 38.293 0.1 1 892 81 LYS CG C 25.744 0.1 1 893 81 LYS CD C 30.279 0.1 1 894 81 LYS CE C 43.337 0.1 1 895 81 LYS C C 174.706 0.1 1 896 81 LYS N N 123.144 0.1 1 897 82 GLN H H 8.645 0.02 1 898 82 GLN HA H 5.485 0.02 1 899 82 GLN HB2 H 2.029 0.02 2 900 82 GLN HB3 H 1.881 0.02 2 901 82 GLN HG2 H 2.047 0.02 2 902 82 GLN HG3 H 1.934 0.02 2 903 82 GLN HE21 H 6.879 0.02 2 904 82 GLN HE22 H 8.313 0.02 2 905 82 GLN CA C 55.365 0.1 1 906 82 GLN CB C 32.512 0.1 1 907 82 GLN CG C 35.364 0.1 1 908 82 GLN C C 174.433 0.1 1 909 82 GLN N N 124.197 0.1 1 910 82 GLN NE2 N 114.974 0.1 1 911 83 ILE H H 9.407 0.02 1 912 83 ILE HA H 5.142 0.02 1 913 83 ILE HB H 1.572 0.02 1 914 83 ILE HG12 H 1.4 0.02 2 915 83 ILE HG13 H 1.17 0.02 2 916 83 ILE HG2 H 0.658 0.02 1 917 83 ILE HD1 H 0.679 0.02 1 918 83 ILE CA C 58.798 0.1 1 919 83 ILE CB C 42.017 0.1 1 920 83 ILE CG1 C 29.045 0.1 1 921 83 ILE CG2 C 18.69 0.1 1 922 83 ILE CD1 C 14.379 0.1 1 923 83 ILE C C 173.161 0.1 1 924 83 ILE N N 128.772 0.1 1 925 84 LYS H H 9.515 0.02 1 926 84 LYS HA H 5.172 0.02 1 927 84 LYS HB2 H 1.656 0.02 2 928 84 LYS HB3 H 1.639 0.02 2 929 84 LYS HG2 H 1.066 0.02 2 930 84 LYS HG3 H 1.099 0.02 2 931 84 LYS HD2 H 1.539 0.02 2 932 84 LYS HD3 H 1.514 0.02 2 933 84 LYS HE2 H 2.64 0.02 2 934 84 LYS HE3 H 2.649 0.02 2 935 84 LYS CA C 54.47 0.1 1 936 84 LYS CB C 35.215 0.1 1 937 84 LYS CG C 25.277 0.1 1 938 84 LYS CD C 29.529 0.1 1 939 84 LYS CE C 41.889 0.1 1 940 84 LYS C C 174.32 0.1 1 941 84 LYS N N 129.473 0.1 1 942 85 ILE H H 9.037 0.02 1 943 85 ILE HA H 4.813 0.02 1 944 85 ILE HB H 1.531 0.02 1 945 85 ILE HG12 H 0.984 0.02 2 946 85 ILE HG13 H 0.184 0.02 2 947 85 ILE HG2 H 0.371 0.02 1 948 85 ILE HD1 H 0.255 0.02 1 949 85 ILE CA C 57.775 0.1 1 950 85 ILE CB C 37.275 0.1 1 951 85 ILE CG1 C 25.666 0.1 1 952 85 ILE CG2 C 18.109 0.1 1 953 85 ILE CD1 C 12.303 0.1 1 954 85 ILE C C 175.426 0.1 1 955 85 ILE N N 125.573 0.1 1 956 86 ILE H H 9.09 0.02 1 957 86 ILE HA H 4.136 0.02 1 958 86 ILE HB H 1.662 0.02 1 959 86 ILE HG12 H 1.483 0.02 2 960 86 ILE HG13 H 0.967 0.02 2 961 86 ILE HG2 H 0.984 0.02 1 962 86 ILE HD1 H 0.82 0.02 1 963 86 ILE CA C 61.359 0.1 1 964 86 ILE CB C 39.263 0.1 1 965 86 ILE CG1 C 28.711 0.1 1 966 86 ILE CG2 C 17.76 0.1 1 967 86 ILE CD1 C 13.77 0.1 1 968 86 ILE C C 175.616 0.1 1 969 86 ILE N N 129.412 0.1 1 970 87 ASN H H 8.911 0.02 1 971 87 ASN HA H 4.44 0.02 1 972 87 ASN HB2 H 2.997 0.02 2 973 87 ASN HB3 H 2.705 0.02 2 974 87 ASN HD21 H 6.896 0.02 2 975 87 ASN HD22 H 7.482 0.02 2 976 87 ASN CA C 53.807 0.1 1 977 87 ASN CB C 38.489 0.1 1 978 87 ASN C C 172.038 0.1 1 979 87 ASN N N 120.767 0.1 1 980 87 ASN ND2 N 111.013 0.1 1 981 88 PRO HA H 4.198 0.02 1 982 88 PRO HB2 H 2.054 0.02 2 983 88 PRO HB3 H 2.189 0.02 2 984 88 PRO HG2 H 2.147 0.02 2 985 88 PRO HG3 H 1.71 0.02 2 986 88 PRO HD2 H 3.858 0.02 2 987 88 PRO HD3 H 3.498 0.02 2 988 88 PRO CA C 63.064 0.1 1 989 88 PRO CB C 32.588 0.1 1 990 88 PRO CG C 27.375 0.1 1 991 88 PRO CD C 50.612 0.1 1 992 88 PRO C C 177.446 0.1 1 993 89 GLN H H 7.534 0.02 1 994 89 GLN HA H 4.398 0.02 1 995 89 GLN HB2 H 2.354 0.02 2 996 89 GLN HB3 H 2.361 0.02 2 997 89 GLN HG2 H 2.614 0.02 2 998 89 GLN HG3 H 2.468 0.02 2 999 89 GLN HE21 H 6.832 0.02 2 1000 89 GLN HE22 H 7.284 0.02 2 1001 89 GLN CA C 55.956 0.1 1 1002 89 GLN CB C 30.229 0.1 1 1003 89 GLN CG C 35.301 0.1 1 1004 89 GLN C C 175.296 0.1 1 1005 89 GLN N N 119.986 0.1 1 1006 89 GLN NE2 N 114.419 0.1 1 1007 90 GLN H H 7.962 0.02 1 1008 90 GLN HA H 4.465 0.02 1 1009 90 GLN HB2 H 1.838 0.02 2 1010 90 GLN HB3 H 1.805 0.02 2 1011 90 GLN HG2 H 1.985 0.02 2 1012 90 GLN HG3 H 2.089 0.02 2 1013 90 GLN HE21 H 6.788 0.02 2 1014 90 GLN HE22 H 7.301 0.02 2 1015 90 GLN CA C 54.594 0.1 1 1016 90 GLN CB C 32.078 0.1 1 1017 90 GLN CG C 33.331 0.1 1 1018 90 GLN C C 172.552 0.1 1 1019 90 GLN N N 118.357 0.1 1 1020 90 GLN NE2 N 111.689 0.1 1 1021 91 ILE H H 8.409 0.02 1 1022 91 ILE HA H 4.605 0.02 1 1023 91 ILE HB H 1.881 0.02 1 1024 91 ILE HG12 H 1.553 0.02 2 1025 91 ILE HG13 H 1.192 0.02 2 1026 91 ILE HG2 H 0.865 0.02 1 1027 91 ILE HD1 H 0.84 0.02 1 1028 91 ILE CA C 56.791 0.1 1 1029 91 ILE CB C 39.099 0.1 1 1030 91 ILE CG1 C 27.175 0.1 1 1031 91 ILE CG2 C 17.288 0.1 1 1032 91 ILE CD1 C 11.635 0.1 1 1033 91 ILE C C 174.171 0.1 1 1034 91 ILE N N 120.439 0.1 1 1035 92 PRO HA H 4.637 0.02 1 1036 92 PRO HB2 H 2.503 0.02 2 1037 92 PRO HB3 H 1.774 0.02 2 1038 92 PRO HG2 H 1.471 0.02 2 1039 92 PRO HG3 H 1.228 0.02 2 1040 92 PRO HD2 H 2.879 0.02 2 1041 92 PRO HD3 H 2.821 0.02 2 1042 92 PRO CA C 61.469 0.1 1 1043 92 PRO CB C 31.43 0.1 1 1044 92 PRO CG C 28.045 0.1 1 1045 92 PRO CD C 51.241 0.1 1 1046 92 PRO C C 175.552 0.1 1 1047 93 PRO HA H 4.266 0.02 1 1048 93 PRO HB2 H 2.389 0.02 2 1049 93 PRO HB3 H 1.973 0.02 2 1050 93 PRO HG2 H 2.176 0.02 2 1051 93 PRO HG3 H 2.102 0.02 2 1052 93 PRO HD2 H 3.875 0.02 2 1053 93 PRO HD3 H 3.839 0.02 2 1054 93 PRO CA C 65.799 0.1 1 1055 93 PRO CB C 32.07 0.1 1 1056 93 PRO CG C 27.757 0.1 1 1057 93 PRO CD C 50.996 0.1 1 1058 93 PRO C C 178.727 0.1 1 1059 94 GLU H H 10.003 0.02 1 1060 94 GLU HA H 4.031 0.02 1 1061 94 GLU HB2 H 1.828 0.02 2 1062 94 GLU HB3 H 1.815 0.02 2 1063 94 GLU HG2 H 2.655 0.02 2 1064 94 GLU HG3 H 2.329 0.02 2 1065 94 GLU CA C 60.299 0.1 1 1066 94 GLU CB C 29.583 0.1 1 1067 94 GLU CG C 36.935 0.1 1 1068 94 GLU C C 178.459 0.1 1 1069 94 GLU N N 117.411 0.1 1 1070 95 VAL H H 7.279 0.02 1 1071 95 VAL HA H 3.808 0.02 1 1072 95 VAL HB H 2.01 0.02 1 1073 95 VAL HG1 H 1.017 0.02 2 1074 95 VAL HG2 H 0.97 0.02 2 1075 95 VAL CA C 64.489 0.1 1 1076 95 VAL CB C 32.35 0.1 1 1077 95 VAL CG1 C 22.101 0.1 2 1078 95 VAL CG2 C 22.936 0.1 2 1079 95 VAL C C 176.865 0.1 1 1080 95 VAL N N 114.544 0.1 1 1081 96 ALA H H 8.349 0.02 1 1082 96 ALA HA H 3.9 0.02 1 1083 96 ALA HB H 1.374 0.02 1 1084 96 ALA CA C 55.473 0.1 1 1085 96 ALA CB C 18.158 0.1 1 1086 96 ALA C C 179.606 0.1 1 1087 96 ALA N N 124.334 0.1 1 1088 97 ALA H H 7.663 0.02 1 1089 97 ALA HA H 4.165 0.02 1 1090 97 ALA HB H 1.431 0.02 1 1091 97 ALA CA C 54.355 0.1 1 1092 97 ALA CB C 18.701 0.1 1 1093 97 ALA C C 178.677 0.1 1 1094 97 ALA N N 116.183 0.1 1 1095 98 LEU H H 7.382 0.02 1 1096 98 LEU HA H 4.33 0.02 1 1097 98 LEU HB2 H 1.952 0.02 2 1098 98 LEU HB3 H 1.632 0.02 2 1099 98 LEU HG H 0.875 0.02 1 1100 98 LEU HD1 H 0.911 0.02 1 1101 98 LEU HD2 H 0.911 0.02 1 1102 98 LEU CA C 55.382 0.1 1 1103 98 LEU CB C 42.255 0.1 1 1104 98 LEU CG C 26.781 0.1 1 1105 98 LEU CD1 C 23.045 0.1 2 1106 98 LEU CD2 C 23.042 0.1 2 1107 98 LEU C C 177.766 0.1 1 1108 98 LEU N N 115.723 0.1 1 1109 99 ILE H H 7.447 0.02 1 1110 99 ILE HA H 3.918 0.02 1 1111 99 ILE HB H 1.848 0.02 1 1112 99 ILE HG12 H 1.684 0.02 2 1113 99 ILE HG13 H 1.695 0.02 2 1114 99 ILE HG2 H 0.838 0.02 1 1115 99 ILE HD1 H 0.819 0.02 1 1116 99 ILE CA C 63.218 0.1 1 1117 99 ILE CB C 39.178 0.1 1 1118 99 ILE CG1 C 28.42 0.1 1 1119 99 ILE CG2 C 17.453 0.1 1 1120 99 ILE CD1 C 14.088 0.1 1 1121 99 ILE C C 176.246 0.1 1 1122 99 ILE N N 119.221 0.1 1 1123 100 ASN H H 8.356 0.02 1 1124 100 ASN HA H 4.676 0.02 1 1125 100 ASN HB2 H 2.882 0.02 2 1126 100 ASN HB3 H 2.765 0.02 2 1127 100 ASN HD21 H 6.949 0.02 2 1128 100 ASN HD22 H 7.599 0.02 2 1129 100 ASN CA C 53.914 0.1 1 1130 100 ASN CB C 38.699 0.1 1 1131 100 ASN C C 175.694 0.1 1 1132 100 ASN N N 121.05 0.1 1 1133 100 ASN ND2 N 112.294 0.1 1 1134 101 LEU H H 8.085 0.02 1 1135 101 LEU HA H 4.234 0.02 1 1136 101 LEU HB2 H 1.682 0.02 2 1137 101 LEU HB3 H 1.597 0.02 2 1138 101 LEU HG H 1.652 0.02 1 1139 101 LEU HD1 H 0.918 0.02 2 1140 101 LEU HD2 H 0.864 0.02 2 1141 101 LEU CA C 56.237 0.1 1 1142 101 LEU CB C 42.563 0.1 1 1143 101 LEU CG C 27.028 0.1 1 1144 101 LEU CD1 C 25.287 0.1 2 1145 101 LEU CD2 C 23.873 0.1 2 1146 101 LEU C C 177.905 0.1 1 1147 101 LEU N N 122.372 0.1 1 1148 102 GLU H H 8.272 0.02 1 1149 102 GLU HA H 4.172 0.02 1 1150 102 GLU HB2 H 1.952 0.02 2 1151 102 GLU HB3 H 1.959 0.02 2 1152 102 GLU HG2 H 2.179 0.02 2 1153 102 GLU HG3 H 2.269 0.02 2 1154 102 GLU CA C 57.398 0.1 1 1155 102 GLU CB C 30.086 0.1 1 1156 102 GLU CG C 36.45 0.1 1 1157 102 GLU C C 176.82 0.1 1 1158 102 GLU N N 120.145 0.1 1 1159 103 HIS H H 8.175 0.02 1 1160 103 HIS HA H 4.602 0.02 1 1161 103 HIS HB2 H 3.095 0.02 2 1162 103 HIS HB3 H 3.03 0.02 2 1163 103 HIS HD2 H 7.027 0.02 1 1164 103 HIS CA C 56.142 0.1 1 1165 103 HIS CB C 30.345 0.1 1 1166 103 HIS CD2 C 119.7 0.1 1 1167 103 HIS C C 173.949 0.1 1 1168 103 HIS N N 118.882 0.1 1 1169 104 HIS H H 8.158 0.02 1 1170 104 HIS N N 125.43 0.1 1 stop_ save_ ######################## # Coupling constants # ######################## save_ER14_JNH_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name ER14 loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_value_error 1 3JHNHA 4 VAL H 4 VAL HA 8.5 1.5 2 3JHNHA 5 MET H 5 MET HA 7.5 1.5 3 3JHNHA 6 SER H 6 SER HA 7.5 1.5 4 3JHNHA 8 VAL H 8 VAL HA 8.0 1.0 5 3JHNHA 13 ASP H 13 ASP HA 8.5 1.5 6 3JHNHA 25 ALA H 25 ALA HA 7.0 2.0 7 3JHNHA 27 ARG H 27 ARG HA 6.5 1.0 8 3JHNHA 36 ASP H 36 ASP HA 9.25 3.25 9 3JHNHA 37 GLU H 37 ASP HA 9.25 3.25 10 3JHNHA 42 ILE H 42 ILE HA 9.25 3.25 11 3JHNHA 53 SER H 53 SER HA 2.5 2.5 12 3JHNHA 56 VAL H 56 SER HA 3.0 3.0 13 3JHNHA 61 LYS H 61 LYS HA 3.0 3.0 14 3JHNHA 64 ARG H 64 ARG HA 7.0 2.0 15 3JHNHA 65 VAL H 65 VAL HA 8.0 2.0 16 3JHNHA 67 LYS H 67 LYS HA 2.5 2.5 17 3JHNHA 68 SER H 68 SER HA 3.0 3.0 18 3JHNHA 69 GLN H 69 GLN HA 7.5 2.5 19 3JHNHA 70 VAL H 70 VAL HA 8.5 1.5 20 3JHNHA 76 GLU H 76 GLU HA 2.5 2.5 21 3JHNHA 77 LEU H 77 LEU HA 9.75 2.75 22 3JHNHA 90 GLN H 90 GLN HA 7.5 1.5 23 3JHNHA 91 ILE H 91 ILE HA 8.0 2.0 24 3JHNHA 96 ALA H 96 ALA HA 2.5 2.5 25 3JHNHA 97 ALA H 97 ALA HA 2.5 2.5 26 3JHNHA 98 LEU H 98 LEU HA 7.0 2.0 27 3JHNHA 102 GLU H 102 GLU HA 6.0 1.0 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _MEDLINE_UI_code 12060747 _Citation_full ; Szyperski T., Yeh D.C., Sukumaran D.K., Moseley H.N., Montelione G.T. Proc. Natl. Acad. Sci. USA (2002) 99, 8009-14 ; save_ save_ref_2 _Saveframe_category citation _MEDLINE_UI_code 8520220 _Citation_full ; Delaglio F., Grzesiek S., Vuister G.W., Zhu G., Pfeifer J., Bax A. J. Biomol. NMR. (1995) 6, 277-293. ; save_ save_ref_3 _Saveframe_category citation _Citation_full ; T. D. Goddard and D. G. Kneller, SPARKY 3, 3, University of California, San Francisco ; save_ save_ref_4 _Saveframe_category citation _MEDLINE_UI_code 9217263 _Citation_full ; Zimmerman D.E., Kulikowski C.A., Huang Y., Feng W., Tashiro M., Shimotakahara S., Chien C., Powers R., Montelione G.T. J. Mol. Biol. (1997) 269, 592-610 ; save_ save_ref_5 _Saveframe_category citation _Citation_full ; Huang, Y.J. (2001). Automated determination of protein structures from NMR data by iterative analysis of self-consistent contact patterns, PhD thesis, Rutgers University, New Brunswick, NJ. ; save_ save_ref_6 _Saveframe_category citation _Citation_full ; see: www_nmr.cabm.rutgers.edu/NMRsoftware/nmr-software.html ; save_ save_ref_7 _Saveframe_category citation _MEDLINE_UI_code 10212987 _Citation_full ; Cornilescu, G., Delaglio, F., Bax, A. (1999) J. Biomol. NMR 13, 289-302. ; save_ save_ref_8 _Saveframe_category citation _MEDLINE_UI_code 9367762 _Citation_full ; Guntert P, Mumenthaler C, Wuthrich K. (1997) J. Mol. Biol. 273, 283-98. ; save_ save_ref_9 _Saveframe_category citation _Citation_full ; see: nmr.cit.nih.gov/xplor_nih/ ; save_ save_ref_10 _Saveframe_category citation _Citation_full ; see: www_nmr.cabm.rutgers.edu/NMRsoftware/nmr-software.html" ; save_