data_c17985_2lk9 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID c17985_2lk9 _Entry.Title ; Structure of BST-2/Tetherin Transmembrane Domain ; _Entry.Version_type original _Entry.Submission_date 2011-10-07 _Entry.Accession_date 2011-10-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.20 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _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 Mark Skasko . . . c17985_2lk9 2 Yan Wang . . . c17985_2lk9 3 Ye Tian . . . c17985_2lk9 4 Andrey Tokarev . . . c17985_2lk9 5 Jason Munguia . . . c17985_2lk9 6 Autumn Ruiz . . . c17985_2lk9 7 Edward Stephens . . . c17985_2lk9 8 Stanley Opella . . . c17985_2lk9 9 John Guatelli . . . c17985_2lk9 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . c17985_2lk9 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID BST-2 . c17985_2lk9 NMR . c17985_2lk9 Membrane . c17985_2lk9 Micelle . c17985_2lk9 Vpu . c17985_2lk9 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 c17985_2lk9 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 23 c17985_2lk9 '13C chemical shifts' 24 c17985_2lk9 '15N chemical shifts' 23 c17985_2lk9 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 2 . . 2012-02-14 2011-10-07 update BMRB 'update entry citation' c17985_2lk9 1 . . 2011-12-12 2011-10-07 original author 'original release' c17985_2lk9 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID c17985_2lk9 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22072710 _Citation.Full_citation . _Citation.Title 'HIV-1 Vpu protein antagonizes innate restriction factor BST-2 via lipid-embedded helix-helix interactions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 1 _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 58 _Citation.Page_last 67 _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 Mark Skasko . . . c17985_2lk9 1 2 Yan Wang . . . c17985_2lk9 1 3 Ye Tian . . . c17985_2lk9 1 4 Andrey Tokarev . . . c17985_2lk9 1 5 Jason Munguia . . . c17985_2lk9 1 6 Autumn Ruiz . . . c17985_2lk9 1 7 Edward Stephens . B. . c17985_2lk9 1 8 Stanley Opella . J. . c17985_2lk9 1 9 John Guatelli . . . c17985_2lk9 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID c17985_2lk9 _Assembly.ID 1 _Assembly.Name BST-2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 . _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 BST-2 1 $BST-2 A . yes native no no . . . c17985_2lk9 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BST-2 _Entity.Sf_category entity _Entity.Sf_framecode BST-2 _Entity.Entry_ID c17985_2lk9 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BST-2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LLLGIGILVLLIIVILGVPL IIFT ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2529.350 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2012-12-10 loop_ _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 no PDB 2LK9 . 'Structure Of Bst-2TETHERIN TRANSMEMBRANE DOMAIN' . . . . . 100.00 35 100.00 100.00 2.66e-03 . . . . c17985_2lk9 1 no DBJ BAA05679 . 'BST-2 [Homo sapiens]' . . . . . 100.00 180 100.00 100.00 1.78e-05 . . . . c17985_2lk9 1 no DBJ BAD96844 . 'bone marrow stromal cell antigen 2 variant [Homo sapiens]' . . . . . 100.00 180 100.00 100.00 1.76e-05 . . . . c17985_2lk9 1 no DBJ BAF83788 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 180 100.00 100.00 1.78e-05 . . . . c17985_2lk9 1 no DBJ BAG64608 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 216 100.00 100.00 6.18e-06 . . . . c17985_2lk9 1 no GB AAH33873 . 'Bone marrow stromal cell antigen 2 [Homo sapiens]' . . . . . 100.00 180 100.00 100.00 1.78e-05 . . . . c17985_2lk9 1 no GB ACX46128 . 'tetherin [Gorilla gorilla]' . . . . . 100.00 185 100.00 100.00 4.36e-05 . . . . c17985_2lk9 1 no GB ADI58594 . 'bone marrow stromal cell antigen 2 [Gorilla gorilla]' . . . . . 100.00 185 100.00 100.00 2.47e-05 . . . . c17985_2lk9 1 no GB ADI58595 . 'bone marrow stromal cell antigen 2 [Pan paniscus]' . . . . . 100.00 185 100.00 100.00 1.73e-05 . . . . c17985_2lk9 1 no GB EAW84602 . 'bone marrow stromal cell antigen 2, isoform CRA_a [Homo sapiens]' . . . . . 100.00 180 100.00 100.00 1.78e-05 . . . . c17985_2lk9 1 no REF NP_004326 . 'bone marrow stromal antigen 2 [Homo sapiens]' . . . . . 100.00 180 100.00 100.00 1.78e-05 . . . . c17985_2lk9 1 no REF XP_003817850 . 'PREDICTED: bone marrow stromal antigen 2 [Pan paniscus]' . . . . . 100.00 185 100.00 100.00 1.73e-05 . . . . c17985_2lk9 1 no REF XP_004060314 . 'PREDICTED: bone marrow stromal antigen 2 isoform 1 [Gorilla gorilla gorilla]' . . . . . 100.00 185 100.00 100.00 4.36e-05 . . . . c17985_2lk9 1 no REF XP_004060315 . 'PREDICTED: bone marrow stromal antigen 2 isoform 2 [Gorilla gorilla gorilla]' . . . . . 100.00 221 100.00 100.00 6.61e-06 . . . . c17985_2lk9 1 no SP Q10589 . 'RecName: Full=Bone marrow stromal antigen 2; Short=BST-2; AltName: Full=HM1.24 antigen; AltName: Full=Tetherin; AltName: CD_ant' . . . . . 100.00 180 100.00 100.00 1.78e-05 . . . . c17985_2lk9 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 22 LEU . c17985_2lk9 1 2 23 LEU . c17985_2lk9 1 3 24 LEU . c17985_2lk9 1 4 25 GLY . c17985_2lk9 1 5 26 ILE . c17985_2lk9 1 6 27 GLY . c17985_2lk9 1 7 28 ILE . c17985_2lk9 1 8 29 LEU . c17985_2lk9 1 9 30 VAL . c17985_2lk9 1 10 31 LEU . c17985_2lk9 1 11 32 LEU . c17985_2lk9 1 12 33 ILE . c17985_2lk9 1 13 34 ILE . c17985_2lk9 1 14 35 VAL . c17985_2lk9 1 15 36 ILE . c17985_2lk9 1 16 37 LEU . c17985_2lk9 1 17 38 GLY . c17985_2lk9 1 18 39 VAL . c17985_2lk9 1 19 40 PRO . c17985_2lk9 1 20 41 LEU . c17985_2lk9 1 21 42 ILE . c17985_2lk9 1 22 43 ILE . c17985_2lk9 1 23 44 PHE . c17985_2lk9 1 24 45 THR . c17985_2lk9 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 . LEU 1 1 c17985_2lk9 1 . LEU 2 2 c17985_2lk9 1 . LEU 3 3 c17985_2lk9 1 . GLY 4 4 c17985_2lk9 1 . ILE 5 5 c17985_2lk9 1 . GLY 6 6 c17985_2lk9 1 . ILE 7 7 c17985_2lk9 1 . LEU 8 8 c17985_2lk9 1 . VAL 9 9 c17985_2lk9 1 . LEU 10 10 c17985_2lk9 1 . LEU 11 11 c17985_2lk9 1 . ILE 12 12 c17985_2lk9 1 . ILE 13 13 c17985_2lk9 1 . VAL 14 14 c17985_2lk9 1 . ILE 15 15 c17985_2lk9 1 . LEU 16 16 c17985_2lk9 1 . GLY 17 17 c17985_2lk9 1 . VAL 18 18 c17985_2lk9 1 . PRO 19 19 c17985_2lk9 1 . LEU 20 20 c17985_2lk9 1 . ILE 21 21 c17985_2lk9 1 . ILE 22 22 c17985_2lk9 1 . PHE 23 23 c17985_2lk9 1 . THR 24 24 c17985_2lk9 1 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 c17985_2lk9 _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 $BST-2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . c17985_2lk9 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 c17985_2lk9 _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 $BST-2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET31b(+) . . . . . . c17985_2lk9 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID c17985_2lk9 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _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 BST-2 '[U-100% 15N]' . . 1 $BST-2 . . 0.5 . . mM . . . . c17985_2lk9 1 2 H2O '[U-100% 15N]' . . . . . . 90 . . % . . . . c17985_2lk9 1 3 D2O '[U-100% 15N]' . . . . . . 10 . . % . . . . c17985_2lk9 1 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 c17985_2lk9 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 temperature 273 . K c17985_2lk9 1 pH 7.4 . pH c17985_2lk9 1 pressure 1 . atm c17985_2lk9 1 'ionic strength' 0 . M c17985_2lk9 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID c17985_2lk9 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . c17985_2lk9 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' c17985_2lk9 1 refinement c17985_2lk9 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID c17985_2lk9 _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' . . c17985_2lk9 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing c17985_2lk9 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID c17985_2lk9 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . c17985_2lk9 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' c17985_2lk9 3 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 c17985_2lk9 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 c17985_2lk9 _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 . 600 . . . c17985_2lk9 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 c17985_2lk9 _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.X_ray_instrument_ID _Experiment.X_ray_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 . . . . . . . . . . . . . . . . c17985_2lk9 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . c17985_2lk9 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 c17985_2lk9 _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 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.000000000 . . . . . . . . . c17985_2lk9 1 C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . . . . . c17985_2lk9 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . . . . . c17985_2lk9 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 c17985_2lk9 _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 . _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' . . . c17985_2lk9 1 2 '3D HNCA' . . . c17985_2lk9 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 1 1 LEU H H 1 7.9425 0.03 . 1 . . . A 22 LEU H1 . c17985_2lk9 1 2 . 1 1 1 1 LEU CA C 13 58.1115 0.40 . 1 . . . A 22 LEU CA . c17985_2lk9 1 3 . 1 1 1 1 LEU N N 15 119.5790 0.65 . 1 . . . A 22 LEU N . c17985_2lk9 1 4 . 1 1 2 2 LEU H H 1 7.6767 0.03 . 1 . . . A 23 LEU H . c17985_2lk9 1 5 . 1 1 2 2 LEU CA C 13 57.9927 0.40 . 1 . . . A 23 LEU CA . c17985_2lk9 1 6 . 1 1 2 2 LEU N N 15 117.8176 0.65 . 1 . . . A 23 LEU N . c17985_2lk9 1 7 . 1 1 3 3 LEU H H 1 7.8203 0.03 . 1 . . . A 24 LEU H . c17985_2lk9 1 8 . 1 1 3 3 LEU CA C 13 58.1169 0.40 . 1 . . . A 24 LEU CA . c17985_2lk9 1 9 . 1 1 3 3 LEU N N 15 118.5215 0.65 . 1 . . . A 24 LEU N . c17985_2lk9 1 10 . 1 1 4 4 GLY H H 1 8.2744 0.03 . 1 . . . A 25 GLY H . c17985_2lk9 1 11 . 1 1 4 4 GLY CA C 13 47.7182 0.40 . 1 . . . A 25 GLY CA . c17985_2lk9 1 12 . 1 1 4 4 GLY N N 15 105.4266 0.65 . 1 . . . A 25 GLY N . c17985_2lk9 1 13 . 1 1 5 5 ILE H H 1 8.2801 0.03 . 1 . . . A 26 ILE H . c17985_2lk9 1 14 . 1 1 5 5 ILE CA C 13 64.9326 0.40 . 1 . . . A 26 ILE CA . c17985_2lk9 1 15 . 1 1 5 5 ILE N N 15 120.3150 0.65 . 1 . . . A 26 ILE N . c17985_2lk9 1 16 . 1 1 6 6 GLY H H 1 8.4490 0.03 . 1 . . . A 27 GLY H . c17985_2lk9 1 17 . 1 1 6 6 GLY CA C 13 47.9171 0.40 . 1 . . . A 27 GLY CA . c17985_2lk9 1 18 . 1 1 6 6 GLY N N 15 107.5211 0.65 . 1 . . . A 27 GLY N . c17985_2lk9 1 19 . 1 1 7 7 ILE H H 1 8.3370 0.03 . 1 . . . A 28 ILE H . c17985_2lk9 1 20 . 1 1 7 7 ILE CA C 13 65.0005 0.40 . 1 . . . A 28 ILE CA . c17985_2lk9 1 21 . 1 1 7 7 ILE N N 15 120.3418 0.65 . 1 . . . A 28 ILE N . c17985_2lk9 1 22 . 1 1 8 8 LEU H H 1 7.9359 0.03 . 1 . . . A 29 LEU H . c17985_2lk9 1 23 . 1 1 8 8 LEU CA C 13 58.6553 0.40 . 1 . . . A 29 LEU CA . c17985_2lk9 1 24 . 1 1 8 8 LEU N N 15 120.1983 0.65 . 1 . . . A 29 LEU N . c17985_2lk9 1 25 . 1 1 9 9 VAL H H 1 8.4036 0.03 . 1 . . . A 30 VAL H . c17985_2lk9 1 26 . 1 1 9 9 VAL CA C 13 67.4653 0.40 . 1 . . . A 30 VAL CA . c17985_2lk9 1 27 . 1 1 9 9 VAL N N 15 117.2719 0.65 . 1 . . . A 30 VAL N . c17985_2lk9 1 28 . 1 1 10 10 LEU H H 1 8.0632 0.03 . 1 . . . A 31 LEU H . c17985_2lk9 1 29 . 1 1 10 10 LEU CA C 13 58.5943 0.40 . 1 . . . A 31 LEU CA . c17985_2lk9 1 30 . 1 1 10 10 LEU N N 15 119.2678 0.65 . 1 . . . A 31 LEU N . c17985_2lk9 1 31 . 1 1 11 11 LEU H H 1 8.4211 0.03 . 1 . . . A 32 LEU H . c17985_2lk9 1 32 . 1 1 11 11 LEU CA C 13 58.5005 0.40 . 1 . . . A 32 LEU CA . c17985_2lk9 1 33 . 1 1 11 11 LEU N N 15 117.4403 0.65 . 1 . . . A 32 LEU N . c17985_2lk9 1 34 . 1 1 12 12 ILE H H 1 8.1423 0.03 . 1 . . . A 33 ILE H . c17985_2lk9 1 35 . 1 1 12 12 ILE CA C 13 65.7732 0.40 . 1 . . . A 33 ILE CA . c17985_2lk9 1 36 . 1 1 12 12 ILE N N 15 118.3843 0.65 . 1 . . . A 33 ILE N . c17985_2lk9 1 37 . 1 1 13 13 ILE H H 1 8.1576 0.03 . 1 . . . A 34 ILE H . c17985_2lk9 1 38 . 1 1 13 13 ILE CA C 13 65.8263 0.40 . 1 . . . A 34 ILE CA . c17985_2lk9 1 39 . 1 1 13 13 ILE N N 15 118.8722 0.65 . 1 . . . A 34 ILE N . c17985_2lk9 1 40 . 1 1 14 14 VAL H H 1 8.1085 0.03 . 1 . . . A 35 VAL H . c17985_2lk9 1 41 . 1 1 14 14 VAL CA C 13 67.3087 0.40 . 1 . . . A 35 VAL CA . c17985_2lk9 1 42 . 1 1 14 14 VAL N N 15 117.8714 0.65 . 1 . . . A 35 VAL N . c17985_2lk9 1 43 . 1 1 15 15 ILE H H 1 8.2653 0.03 . 1 . . . A 36 ILE H . c17985_2lk9 1 44 . 1 1 15 15 ILE CA C 13 64.9404 0.40 . 1 . . . A 36 ILE CA . c17985_2lk9 1 45 . 1 1 15 15 ILE N N 15 116.7511 0.65 . 1 . . . A 36 ILE N . c17985_2lk9 1 46 . 1 1 16 16 LEU H H 1 7.8341 0.03 . 1 . . . A 37 LEU H . c17985_2lk9 1 47 . 1 1 16 16 LEU CA C 13 55.9835 0.40 . 1 . . . A 37 LEU CA . c17985_2lk9 1 48 . 1 1 16 16 LEU N N 15 113.1533 0.65 . 1 . . . A 37 LEU N . c17985_2lk9 1 49 . 1 1 17 17 GLY H H 1 8.2103 0.03 . 1 . . . A 38 GLY H . c17985_2lk9 1 50 . 1 1 17 17 GLY CA C 13 47.4450 0.40 . 1 . . . A 38 GLY CA . c17985_2lk9 1 51 . 1 1 17 17 GLY N N 15 105.9460 0.65 . 1 . . . A 38 GLY N . c17985_2lk9 1 52 . 1 1 18 18 VAL H H 1 8.1740 0.03 . 1 . . . A 39 VAL H . c17985_2lk9 1 53 . 1 1 18 18 VAL CA C 13 69.3736 0.40 . 1 . . . A 39 VAL CA . c17985_2lk9 1 54 . 1 1 18 18 VAL N N 15 119.0833 0.65 . 1 . . . A 39 VAL N . c17985_2lk9 1 55 . 1 1 19 19 PRO CA C 13 66.3528 0.40 . 1 . . . A 40 PRO CA . c17985_2lk9 1 56 . 1 1 20 20 LEU H H 1 7.2609 0.03 . 1 . . . A 41 LEU H . c17985_2lk9 1 57 . 1 1 20 20 LEU CA C 13 58.5524 0.40 . 1 . . . A 41 LEU CA . c17985_2lk9 1 58 . 1 1 20 20 LEU N N 15 115.7496 0.65 . 1 . . . A 41 LEU N . c17985_2lk9 1 59 . 1 1 21 21 ILE H H 1 8.4425 0.03 . 1 . . . A 42 ILE H . c17985_2lk9 1 60 . 1 1 21 21 ILE CA C 13 65.6687 0.40 . 1 . . . A 42 ILE CA . c17985_2lk9 1 61 . 1 1 21 21 ILE N N 15 121.9650 0.65 . 1 . . . A 42 ILE N . c17985_2lk9 1 62 . 1 1 22 22 ILE H H 1 8.1458 0.03 . 1 . . . A 43 ILE H . c17985_2lk9 1 63 . 1 1 22 22 ILE CA C 13 65.6492 0.40 . 1 . . . A 43 ILE CA . c17985_2lk9 1 64 . 1 1 22 22 ILE N N 15 119.3650 0.65 . 1 . . . A 43 ILE N . c17985_2lk9 1 65 . 1 1 23 23 PHE H H 1 8.5258 0.03 . 1 . . . A 44 PHE H . c17985_2lk9 1 66 . 1 1 23 23 PHE CA C 13 61.4274 0.40 . 1 . . . A 44 PHE CA . c17985_2lk9 1 67 . 1 1 23 23 PHE N N 15 118.4575 0.65 . 1 . . . A 44 PHE N . c17985_2lk9 1 68 . 1 1 24 24 THR H H 1 7.9912 0.03 . 1 . . . A 45 THR H . c17985_2lk9 1 69 . 1 1 24 24 THR CA C 13 67.1959 0.40 . 1 . . . A 45 THR CA . c17985_2lk9 1 70 . 1 1 24 24 THR N N 15 114.3076 0.65 . 1 . . . A 45 THR N . c17985_2lk9 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID c17985_2lk9 _Conformer_stat_list.ID 1 _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $Original_constraints_and_structures _Conformer_stat_list.Conformer_submitted_total_num 1 save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_of_conformers _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_of_conformers _Conformer_family_coord_set.Entry_ID c17985_2lk9 _Conformer_family_coord_set.ID 1 loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 1 . . . c17985_2lk9 1 stop_ loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Method_ID _Conformer_family_software.Method_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID . . . . c17985_2lk9 1 stop_ loop_ _Atom_site.Assembly_ID _Atom_site.Model_ID _Atom_site.Model_site_ID _Atom_site.ID _Atom_site.Assembly_atom_ID _Atom_site.Label_entity_assembly_ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Cartn_x_esd _Atom_site.Cartn_y_esd _Atom_site.Cartn_z_esd _Atom_site.Occupancy _Atom_site.Occupancy_esd _Atom_site.Uncertainty _Atom_site.Ordered_flag _Atom_site.Footnote_ID _Atom_site.PDBX_label_asym_ID _Atom_site.PDBX_label_seq_ID _Atom_site.PDBX_label_comp_ID _Atom_site.PDBX_label_atom_ID _Atom_site.PDBX_formal_charge _Atom_site.PDBX_label_entity_ID _Atom_site.PDB_record_ID _Atom_site.PDB_model_num _Atom_site.PDB_strand_ID _Atom_site.PDB_ins_code _Atom_site.PDB_residue_no _Atom_site.PDB_residue_name _Atom_site.PDB_atom_name _Atom_site.Auth_entity_assembly_ID _Atom_site.Auth_asym_ID _Atom_site.Auth_chain_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Auth_alt_ID _Atom_site.Auth_atom_name _Atom_site.Details _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID . 1 . 1 . 1 1 5 LEU C C 7.566 -5.771 2.525 . . . 1.0 . . . . . . . . . . . . A . 22 LEU C . . . . . . . . . c17985_2lk9 1 . 1 . 2 . 1 1 5 LEU CA C 7.077 -7.161 2.126 . . . 1.0 . . . . . . . . . . . . A . 22 LEU CA . . . . . . . . . c17985_2lk9 1 . 1 . 3 . 1 1 5 LEU H H 7.083 -7.213 -0.029 . . . 1.0 . . . . . . . . . . . . A . 22 LEU H . . . . . . . . . c17985_2lk9 1 . 1 . 4 . 1 1 5 LEU HA H 6.322 -7.488 2.825 . . . 1.0 . . . . . . . . . . . . A . 22 LEU HA . . . . . . . . . c17985_2lk9 1 . 1 . 5 . 1 1 5 LEU N N 6.505 -7.095 0.749 . . . 1.0 . . . . . . . . . . . . A . 22 LEU N . . . . . . . . . c17985_2lk9 1 . 1 . 6 . 1 1 5 LEU O O 8.143 -5.055 1.730 . . . 1.0 . . . . . . . . . . . . A . 22 LEU O . . . . . . . . . c17985_2lk9 1 . 1 . 7 . 1 1 6 LEU C C 9.335 -3.950 4.072 . . . 1.0 . . . . . . . . . . . . A . 23 LEU C . . . . . . . . . c17985_2lk9 1 . 1 . 8 . 1 1 6 LEU CA C 7.810 -4.039 4.190 . . . 1.0 . . . . . . . . . . . . A . 23 LEU CA . . . . . . . . . c17985_2lk9 1 . 1 . 9 . 1 1 6 LEU H H 6.899 -5.972 4.388 . . . 1.0 . . . . . . . . . . . . A . 23 LEU H . . . . . . . . . c17985_2lk9 1 . 1 . 10 . 1 1 6 LEU HA H 7.369 -3.287 3.560 . . . 1.0 . . . . . . . . . . . . A . 23 LEU HA . . . . . . . . . c17985_2lk9 1 . 1 . 11 . 1 1 6 LEU N N 7.349 -5.381 3.750 . . . 1.0 . . . . . . . . . . . . A . 23 LEU N . . . . . . . . . c17985_2lk9 1 . 1 . 12 . 1 1 6 LEU O O 9.882 -2.912 3.761 . . . 1.0 . . . . . . . . . . . . A . 23 LEU O . . . . . . . . . c17985_2lk9 1 . 1 . 13 . 1 1 7 LEU C C 11.874 -4.584 2.803 . . . 1.0 . . . . . . . . . . . . A . 24 LEU C . . . . . . . . . c17985_2lk9 1 . 1 . 14 . 1 1 7 LEU CA C 11.516 -4.985 4.242 . . . 1.0 . . . . . . . . . . . . A . 24 LEU CA . . . . . . . . . c17985_2lk9 1 . 1 . 15 . 1 1 7 LEU H H 9.561 -5.851 4.589 . . . 1.0 . . . . . . . . . . . . A . 24 LEU H . . . . . . . . . c17985_2lk9 1 . 1 . 16 . 1 1 7 LEU HA H 11.908 -4.258 4.938 . . . 1.0 . . . . . . . . . . . . A . 24 LEU HA . . . . . . . . . c17985_2lk9 1 . 1 . 17 . 1 1 7 LEU N N 10.027 -5.027 4.332 . . . 1.0 . . . . . . . . . . . . A . 24 LEU N . . . . . . . . . c17985_2lk9 1 . 1 . 18 . 1 1 7 LEU O O 12.756 -3.786 2.565 . . . 1.0 . . . . . . . . . . . . A . 24 LEU O . . . . . . . . . c17985_2lk9 1 . 1 . 19 . 1 1 8 GLY C C 11.328 -3.203 0.266 . . . 1.0 . . . . . . . . . . . . A . 25 GLY C . . . . . . . . . c17985_2lk9 1 . 1 . 20 . 1 1 8 GLY CA C 11.467 -4.715 0.423 . . . 1.0 . . . . . . . . . . . . A . 25 GLY CA . . . . . . . . . c17985_2lk9 1 . 1 . 21 . 1 1 8 GLY H H 10.430 -5.717 2.024 . . . 1.0 . . . . . . . . . . . . A . 25 GLY H . . . . . . . . . c17985_2lk9 1 . 1 . 22 . 1 1 8 GLY HA2 H 12.476 -5.013 0.177 . . . 1.0 . . . . . . . . . . . . A . 25 GLY HA2 . . . . . . . . . c17985_2lk9 1 . 1 . 23 . 1 1 8 GLY HA3 H 10.772 -5.207 -0.242 . . . 1.0 . . . . . . . . . . . . A . 25 GLY HA3 . . . . . . . . . c17985_2lk9 1 . 1 . 24 . 1 1 8 GLY N N 11.167 -5.100 1.832 . . . 1.0 . . . . . . . . . . . . A . 25 GLY N . . . . . . . . . c17985_2lk9 1 . 1 . 25 . 1 1 8 GLY O O 12.118 -2.556 -0.393 . . . 1.0 . . . . . . . . . . . . A . 25 GLY O . . . . . . . . . c17985_2lk9 1 . 1 . 26 . 1 1 9 ILE C C 11.343 -0.451 1.418 . . . 1.0 . . . . . . . . . . . . A . 26 ILE C . . . . . . . . . c17985_2lk9 1 . 1 . 27 . 1 1 9 ILE CA C 10.131 -1.164 0.809 . . . 1.0 . . . . . . . . . . . . A . 26 ILE CA . . . . . . . . . c17985_2lk9 1 . 1 . 28 . 1 1 9 ILE H H 9.726 -3.179 1.432 . . . 1.0 . . . . . . . . . . . . A . 26 ILE H . . . . . . . . . c17985_2lk9 1 . 1 . 29 . 1 1 9 ILE HA H 10.037 -0.867 -0.223 . . . 1.0 . . . . . . . . . . . . A . 26 ILE HA . . . . . . . . . c17985_2lk9 1 . 1 . 30 . 1 1 9 ILE N N 10.332 -2.636 0.887 . . . 1.0 . . . . . . . . . . . . A . 26 ILE N . . . . . . . . . c17985_2lk9 1 . 1 . 31 . 1 1 9 ILE O O 11.791 0.567 0.929 . . . 1.0 . . . . . . . . . . . . A . 26 ILE O . . . . . . . . . c17985_2lk9 1 . 1 . 32 . 1 1 10 GLY C C 14.220 -0.179 2.213 . . . 1.0 . . . . . . . . . . . . A . 27 GLY C . . . . . . . . . c17985_2lk9 1 . 1 . 33 . 1 1 10 GLY CA C 13.041 -0.348 3.172 . . . 1.0 . . . . . . . . . . . . A . 27 GLY CA . . . . . . . . . c17985_2lk9 1 . 1 . 34 . 1 1 10 GLY H H 11.502 -1.802 2.880 . . . 1.0 . . . . . . . . . . . . A . 27 GLY H . . . . . . . . . c17985_2lk9 1 . 1 . 35 . 1 1 10 GLY HA2 H 12.753 0.622 3.550 . . . 1.0 . . . . . . . . . . . . A . 27 GLY HA2 . . . . . . . . . c17985_2lk9 1 . 1 . 36 . 1 1 10 GLY HA3 H 13.346 -0.972 3.999 . . . 1.0 . . . . . . . . . . . . A . 27 GLY HA3 . . . . . . . . . c17985_2lk9 1 . 1 . 37 . 1 1 10 GLY N N 11.868 -0.977 2.496 . . . 1.0 . . . . . . . . . . . . A . 27 GLY N . . . . . . . . . c17985_2lk9 1 . 1 . 38 . 1 1 10 GLY O O 14.953 0.787 2.293 . . . 1.0 . . . . . . . . . . . . A . 27 GLY O . . . . . . . . . c17985_2lk9 1 . 1 . 39 . 1 1 11 ILE C C 15.544 0.348 -0.313 . . . 1.0 . . . . . . . . . . . . A . 28 ILE C . . . . . . . . . c17985_2lk9 1 . 1 . 40 . 1 1 11 ILE CA C 15.615 -0.991 0.423 . . . 1.0 . . . . . . . . . . . . A . 28 ILE CA . . . . . . . . . c17985_2lk9 1 . 1 . 41 . 1 1 11 ILE H H 13.869 -1.909 1.289 . . . 1.0 . . . . . . . . . . . . A . 28 ILE H . . . . . . . . . c17985_2lk9 1 . 1 . 42 . 1 1 11 ILE HA H 16.527 -1.038 0.998 . . . 1.0 . . . . . . . . . . . . A . 28 ILE HA . . . . . . . . . c17985_2lk9 1 . 1 . 43 . 1 1 11 ILE N N 14.444 -1.117 1.334 . . . 1.0 . . . . . . . . . . . . A . 28 ILE N . . . . . . . . . c17985_2lk9 1 . 1 . 44 . 1 1 11 ILE O O 16.539 1.021 -0.472 . . . 1.0 . . . . . . . . . . . . A . 28 ILE O . . . . . . . . . c17985_2lk9 1 . 1 . 45 . 1 1 12 LEU C C 14.771 3.202 -0.658 . . . 1.0 . . . . . . . . . . . . A . 29 LEU C . . . . . . . . . c17985_2lk9 1 . 1 . 46 . 1 1 12 LEU CA C 14.244 2.035 -1.498 . . . 1.0 . . . . . . . . . . . . A . 29 LEU CA . . . . . . . . . c17985_2lk9 1 . 1 . 47 . 1 1 12 LEU H H 13.579 0.195 -0.665 . . . 1.0 . . . . . . . . . . . . A . 29 LEU H . . . . . . . . . c17985_2lk9 1 . 1 . 48 . 1 1 12 LEU HA H 14.804 1.981 -2.419 . . . 1.0 . . . . . . . . . . . . A . 29 LEU HA . . . . . . . . . c17985_2lk9 1 . 1 . 49 . 1 1 12 LEU N N 14.385 0.743 -0.765 . . . 1.0 . . . . . . . . . . . . A . 29 LEU N . . . . . . . . . c17985_2lk9 1 . 1 . 50 . 1 1 12 LEU O O 15.348 4.135 -1.183 . . . 1.0 . . . . . . . . . . . . A . 29 LEU O . . . . . . . . . c17985_2lk9 1 . 1 . 51 . 1 1 13 VAL C C 16.566 4.490 1.327 . . . 1.0 . . . . . . . . . . . . A . 30 VAL C . . . . . . . . . c17985_2lk9 1 . 1 . 52 . 1 1 13 VAL CA C 15.052 4.318 1.468 . . . 1.0 . . . . . . . . . . . . A . 30 VAL CA . . . . . . . . . c17985_2lk9 1 . 1 . 53 . 1 1 13 VAL H H 14.125 2.426 1.063 . . . 1.0 . . . . . . . . . . . . A . 30 VAL H . . . . . . . . . c17985_2lk9 1 . 1 . 54 . 1 1 13 VAL HA H 14.559 5.225 1.156 . . . 1.0 . . . . . . . . . . . . A . 30 VAL HA . . . . . . . . . c17985_2lk9 1 . 1 . 55 . 1 1 13 VAL N N 14.569 3.185 0.629 . . . 1.0 . . . . . . . . . . . . A . 30 VAL N . . . . . . . . . c17985_2lk9 1 . 1 . 56 . 1 1 13 VAL O O 17.062 5.597 1.270 . . . 1.0 . . . . . . . . . . . . A . 30 VAL O . . . . . . . . . c17985_2lk9 1 . 1 . 57 . 1 1 14 LEU C C 19.127 4.349 -0.120 . . . 1.0 . . . . . . . . . . . . A . 31 LEU C . . . . . . . . . c17985_2lk9 1 . 1 . 58 . 1 1 14 LEU CA C 18.794 3.571 1.159 . . . 1.0 . . . . . . . . . . . . A . 31 LEU CA . . . . . . . . . c17985_2lk9 1 . 1 . 59 . 1 1 14 LEU H H 16.910 2.531 1.328 . . . 1.0 . . . . . . . . . . . . A . 31 LEU H . . . . . . . . . c17985_2lk9 1 . 1 . 60 . 1 1 14 LEU HA H 19.160 4.123 2.011 . . . 1.0 . . . . . . . . . . . . A . 31 LEU HA . . . . . . . . . c17985_2lk9 1 . 1 . 61 . 1 1 14 LEU N N 17.313 3.419 1.281 . . . 1.0 . . . . . . . . . . . . A . 31 LEU N . . . . . . . . . c17985_2lk9 1 . 1 . 62 . 1 1 14 LEU O O 20.010 5.183 -0.133 . . . 1.0 . . . . . . . . . . . . A . 31 LEU O . . . . . . . . . c17985_2lk9 1 . 1 . 63 . 1 1 15 LEU C C 18.472 6.341 -2.249 . . . 1.0 . . . . . . . . . . . . A . 32 LEU C . . . . . . . . . c17985_2lk9 1 . 1 . 64 . 1 1 15 LEU CA C 18.683 4.842 -2.459 . . . 1.0 . . . . . . . . . . . . A . 32 LEU CA . . . . . . . . . c17985_2lk9 1 . 1 . 65 . 1 1 15 LEU H H 17.700 3.439 -1.157 . . . 1.0 . . . . . . . . . . . . A . 32 LEU H . . . . . . . . . c17985_2lk9 1 . 1 . 66 . 1 1 15 LEU HA H 19.711 4.681 -2.747 . . . 1.0 . . . . . . . . . . . . A . 32 LEU HA . . . . . . . . . c17985_2lk9 1 . 1 . 67 . 1 1 15 LEU N N 18.418 4.101 -1.189 . . . 1.0 . . . . . . . . . . . . A . 32 LEU N . . . . . . . . . c17985_2lk9 1 . 1 . 68 . 1 1 15 LEU O O 19.192 7.158 -2.788 . . . 1.0 . . . . . . . . . . . . A . 32 LEU O . . . . . . . . . c17985_2lk9 1 . 1 . 69 . 1 1 16 ILE C C 18.538 8.781 -0.594 . . . 1.0 . . . . . . . . . . . . A . 33 ILE C . . . . . . . . . c17985_2lk9 1 . 1 . 70 . 1 1 16 ILE CA C 17.275 8.168 -1.210 . . . 1.0 . . . . . . . . . . . . A . 33 ILE CA . . . . . . . . . c17985_2lk9 1 . 1 . 71 . 1 1 16 ILE H H 16.969 6.046 -0.983 . . . 1.0 . . . . . . . . . . . . A . 33 ILE H . . . . . . . . . c17985_2lk9 1 . 1 . 72 . 1 1 16 ILE HA H 17.061 8.667 -2.141 . . . 1.0 . . . . . . . . . . . . A . 33 ILE HA . . . . . . . . . c17985_2lk9 1 . 1 . 73 . 1 1 16 ILE N N 17.504 6.716 -1.457 . . . 1.0 . . . . . . . . . . . . A . 33 ILE N . . . . . . . . . c17985_2lk9 1 . 1 . 74 . 1 1 16 ILE O O 18.938 9.869 -0.937 . . . 1.0 . . . . . . . . . . . . A . 33 ILE O . . . . . . . . . c17985_2lk9 1 . 1 . 75 . 1 1 17 ILE C C 21.481 8.880 -0.121 . . . 1.0 . . . . . . . . . . . . A . 34 ILE C . . . . . . . . . c17985_2lk9 1 . 1 . 76 . 1 1 17 ILE CA C 20.409 8.630 0.948 . . . 1.0 . . . . . . . . . . . . A . 34 ILE CA . . . . . . . . . c17985_2lk9 1 . 1 . 77 . 1 1 17 ILE H H 18.847 7.204 0.578 . . . 1.0 . . . . . . . . . . . . A . 34 ILE H . . . . . . . . . c17985_2lk9 1 . 1 . 78 . 1 1 17 ILE HA H 20.180 9.557 1.452 . . . 1.0 . . . . . . . . . . . . A . 34 ILE HA . . . . . . . . . c17985_2lk9 1 . 1 . 79 . 1 1 17 ILE N N 19.171 8.089 0.314 . . . 1.0 . . . . . . . . . . . . A . 34 ILE N . . . . . . . . . c17985_2lk9 1 . 1 . 80 . 1 1 17 ILE O O 22.211 9.851 -0.073 . . . 1.0 . . . . . . . . . . . . A . 34 ILE O . . . . . . . . . c17985_2lk9 1 . 1 . 81 . 1 1 18 VAL C C 22.437 9.425 -2.933 . . . 1.0 . . . . . . . . . . . . A . 35 VAL C . . . . . . . . . c17985_2lk9 1 . 1 . 82 . 1 1 18 VAL CA C 22.635 8.132 -2.132 . . . 1.0 . . . . . . . . . . . . A . 35 VAL CA . . . . . . . . . c17985_2lk9 1 . 1 . 83 . 1 1 18 VAL H H 21.006 7.204 -1.066 . . . 1.0 . . . . . . . . . . . . A . 35 VAL H . . . . . . . . . c17985_2lk9 1 . 1 . 84 . 1 1 18 VAL HA H 23.612 8.146 -1.674 . . . 1.0 . . . . . . . . . . . . A . 35 VAL HA . . . . . . . . . c17985_2lk9 1 . 1 . 85 . 1 1 18 VAL N N 21.596 7.987 -1.068 . . . 1.0 . . . . . . . . . . . . A . 35 VAL N . . . . . . . . . c17985_2lk9 1 . 1 . 86 . 1 1 18 VAL O O 23.388 10.102 -3.268 . . . 1.0 . . . . . . . . . . . . A . 35 VAL O . . . . . . . . . c17985_2lk9 1 . 1 . 87 . 1 1 19 ILE C C 21.474 12.231 -3.233 . . . 1.0 . . . . . . . . . . . . A . 36 ILE C . . . . . . . . . c17985_2lk9 1 . 1 . 88 . 1 1 19 ILE CA C 21.004 11.018 -4.045 . . . 1.0 . . . . . . . . . . . . A . 36 ILE CA . . . . . . . . . c17985_2lk9 1 . 1 . 89 . 1 1 19 ILE H H 20.463 9.213 -2.992 . . . 1.0 . . . . . . . . . . . . A . 36 ILE H . . . . . . . . . c17985_2lk9 1 . 1 . 90 . 1 1 19 ILE HA H 21.618 10.959 -4.935 . . . 1.0 . . . . . . . . . . . . A . 36 ILE HA . . . . . . . . . c17985_2lk9 1 . 1 . 91 . 1 1 19 ILE N N 21.223 9.773 -3.256 . . . 1.0 . . . . . . . . . . . . A . 36 ILE N . . . . . . . . . c17985_2lk9 1 . 1 . 92 . 1 1 19 ILE O O 21.995 13.186 -3.774 . . . 1.0 . . . . . . . . . . . . A . 36 ILE O . . . . . . . . . c17985_2lk9 1 . 1 . 93 . 1 1 20 LEU C C 23.302 13.497 -1.257 . . . 1.0 . . . . . . . . . . . . A . 37 LEU C . . . . . . . . . c17985_2lk9 1 . 1 . 94 . 1 1 20 LEU CA C 21.790 13.312 -1.080 . . . 1.0 . . . . . . . . . . . . A . 37 LEU CA . . . . . . . . . c17985_2lk9 1 . 1 . 95 . 1 1 20 LEU H H 20.961 11.385 -1.503 . . . 1.0 . . . . . . . . . . . . A . 37 LEU H . . . . . . . . . c17985_2lk9 1 . 1 . 96 . 1 1 20 LEU HA H 21.286 14.220 -1.370 . . . 1.0 . . . . . . . . . . . . A . 37 LEU HA . . . . . . . . . c17985_2lk9 1 . 1 . 97 . 1 1 20 LEU N N 21.325 12.186 -1.935 . . . 1.0 . . . . . . . . . . . . A . 37 LEU N . . . . . . . . . c17985_2lk9 1 . 1 . 98 . 1 1 20 LEU O O 23.806 14.595 -1.229 . . . 1.0 . . . . . . . . . . . . A . 37 LEU O . . . . . . . . . c17985_2lk9 1 . 1 . 99 . 1 1 21 GLY C C 25.910 13.344 -2.822 . . . 1.0 . . . . . . . . . . . . A . 38 GLY C . . . . . . . . . c17985_2lk9 1 . 1 . 100 . 1 1 21 GLY CA C 25.517 12.537 -1.567 . . . 1.0 . . . . . . . . . . . . A . 38 GLY CA . . . . . . . . . c17985_2lk9 1 . 1 . 101 . 1 1 21 GLY H H 23.628 11.536 -1.414 . . . 1.0 . . . . . . . . . . . . A . 38 GLY H . . . . . . . . . c17985_2lk9 1 . 1 . 102 . 1 1 21 GLY HA2 H 25.934 13.019 -0.697 . . . 1.0 . . . . . . . . . . . . A . 38 GLY HA2 . . . . . . . . . c17985_2lk9 1 . 1 . 103 . 1 1 21 GLY HA3 H 25.932 11.542 -1.648 . . . 1.0 . . . . . . . . . . . . A . 38 GLY HA3 . . . . . . . . . c17985_2lk9 1 . 1 . 104 . 1 1 21 GLY N N 24.036 12.427 -1.402 . . . 1.0 . . . . . . . . . . . . A . 38 GLY N . . . . . . . . . c17985_2lk9 1 . 1 . 105 . 1 1 21 GLY O O 26.924 14.003 -2.846 . . . 1.0 . . . . . . . . . . . . A . 38 GLY O . . . . . . . . . c17985_2lk9 1 . 1 . 106 . 1 1 22 VAL C C 25.880 15.446 -4.923 . . . 1.0 . . . . . . . . . . . . A . 39 VAL C . . . . . . . . . c17985_2lk9 1 . 1 . 107 . 1 1 22 VAL CA C 25.573 13.947 -5.149 . . . 1.0 . . . . . . . . . . . . A . 39 VAL CA . . . . . . . . . c17985_2lk9 1 . 1 . 108 . 1 1 22 VAL H H 24.377 12.652 -3.869 . . . 1.0 . . . . . . . . . . . . A . 39 VAL H . . . . . . . . . c17985_2lk9 1 . 1 . 109 . 1 1 22 VAL HA H 26.473 13.476 -5.516 . . . 1.0 . . . . . . . . . . . . A . 39 VAL HA . . . . . . . . . c17985_2lk9 1 . 1 . 110 . 1 1 22 VAL N N 25.163 13.238 -3.887 . . . 1.0 . . . . . . . . . . . . A . 39 VAL N . . . . . . . . . c17985_2lk9 1 . 1 . 111 . 1 1 22 VAL O O 26.964 15.890 -5.243 . . . 1.0 . . . . . . . . . . . . A . 39 VAL O . . . . . . . . . c17985_2lk9 1 . 1 . 112 . 1 1 23 PRO C C 26.504 17.859 -3.207 . . . 1.0 . . . . . . . . . . . . A . 40 PRO C . . . . . . . . . c17985_2lk9 1 . 1 . 113 . 1 1 23 PRO CA C 25.269 17.671 -4.095 . . . 1.0 . . . . . . . . . . . . A . 40 PRO CA . . . . . . . . . c17985_2lk9 1 . 1 . 114 . 1 1 23 PRO HA H 25.415 18.189 -5.030 . . . 1.0 . . . . . . . . . . . . A . 40 PRO HA . . . . . . . . . c17985_2lk9 1 . 1 . 115 . 1 1 23 PRO N N 24.987 16.228 -4.360 . . . 1.0 . . . . . . . . . . . . A . 40 PRO N . . . . . . . . . c17985_2lk9 1 . 1 . 116 . 1 1 23 PRO O O 27.105 18.915 -3.176 . . . 1.0 . . . . . . . . . . . . A . 40 PRO O . . . . . . . . . c17985_2lk9 1 . 1 . 117 . 1 1 24 LEU C C 29.261 17.420 -2.464 . . . 1.0 . . . . . . . . . . . . A . 41 LEU C . . . . . . . . . c17985_2lk9 1 . 1 . 118 . 1 1 24 LEU CA C 28.086 16.960 -1.604 . . . 1.0 . . . . . . . . . . . . A . 41 LEU CA . . . . . . . . . c17985_2lk9 1 . 1 . 119 . 1 1 24 LEU H H 26.388 15.998 -2.518 . . . 1.0 . . . . . . . . . . . . A . 41 LEU H . . . . . . . . . c17985_2lk9 1 . 1 . 120 . 1 1 24 LEU HA H 27.898 17.675 -0.820 . . . 1.0 . . . . . . . . . . . . A . 41 LEU HA . . . . . . . . . c17985_2lk9 1 . 1 . 121 . 1 1 24 LEU N N 26.889 16.840 -2.484 . . . 1.0 . . . . . . . . . . . . A . 41 LEU N . . . . . . . . . c17985_2lk9 1 . 1 . 122 . 1 1 24 LEU O O 30.088 18.203 -2.042 . . . 1.0 . . . . . . . . . . . . A . 41 LEU O . . . . . . . . . c17985_2lk9 1 . 1 . 123 . 1 1 25 ILE C C 30.554 18.823 -4.671 . . . 1.0 . . . . . . . . . . . . A . 42 ILE C . . . . . . . . . c17985_2lk9 1 . 1 . 124 . 1 1 25 ILE CA C 30.487 17.299 -4.541 . . . 1.0 . . . . . . . . . . . . A . 42 ILE CA . . . . . . . . . c17985_2lk9 1 . 1 . 125 . 1 1 25 ILE H H 28.681 16.264 -3.963 . . . 1.0 . . . . . . . . . . . . A . 42 ILE H . . . . . . . . . c17985_2lk9 1 . 1 . 126 . 1 1 25 ILE HA H 31.409 16.934 -4.116 . . . 1.0 . . . . . . . . . . . . A . 42 ILE HA . . . . . . . . . c17985_2lk9 1 . 1 . 127 . 1 1 25 ILE N N 29.350 16.915 -3.664 . . . 1.0 . . . . . . . . . . . . A . 42 ILE N . . . . . . . . . c17985_2lk9 1 . 1 . 128 . 1 1 25 ILE O O 31.622 19.400 -4.621 . . . 1.0 . . . . . . . . . . . . A . 42 ILE O . . . . . . . . . c17985_2lk9 1 . 1 . 129 . 1 1 26 ILE C C 30.177 21.581 -3.762 . . . 1.0 . . . . . . . . . . . . A . 43 ILE C . . . . . . . . . c17985_2lk9 1 . 1 . 130 . 1 1 26 ILE CA C 29.512 20.974 -5.000 . . . 1.0 . . . . . . . . . . . . A . 43 ILE CA . . . . . . . . . c17985_2lk9 1 . 1 . 131 . 1 1 26 ILE H H 28.581 19.035 -4.933 . . . 1.0 . . . . . . . . . . . . A . 43 ILE H . . . . . . . . . c17985_2lk9 1 . 1 . 132 . 1 1 26 ILE HA H 30.091 21.230 -5.872 . . . 1.0 . . . . . . . . . . . . A . 43 ILE HA . . . . . . . . . c17985_2lk9 1 . 1 . 133 . 1 1 26 ILE N N 29.445 19.492 -4.855 . . . 1.0 . . . . . . . . . . . . A . 43 ILE N . . . . . . . . . c17985_2lk9 1 . 1 . 134 . 1 1 26 ILE O O 31.034 22.433 -3.868 . . . 1.0 . . . . . . . . . . . . A . 43 ILE O . . . . . . . . . c17985_2lk9 1 . 1 . 135 . 1 1 27 PHE C C 31.963 21.358 -1.412 . . . 1.0 . . . . . . . . . . . . A . 44 PHE C . . . . . . . . . c17985_2lk9 1 . 1 . 136 . 1 1 27 PHE CA C 30.467 21.675 -1.363 . . . 1.0 . . . . . . . . . . . . A . 44 PHE CA . . . . . . . . . c17985_2lk9 1 . 1 . 137 . 1 1 27 PHE H H 29.141 20.421 -2.533 . . . 1.0 . . . . . . . . . . . . A . 44 PHE H . . . . . . . . . c17985_2lk9 1 . 1 . 138 . 1 1 27 PHE HA H 30.334 22.746 -1.339 . . . 1.0 . . . . . . . . . . . . A . 44 PHE HA . . . . . . . . . c17985_2lk9 1 . 1 . 139 . 1 1 27 PHE N N 29.815 21.130 -2.590 . . . 1.0 . . . . . . . . . . . . A . 44 PHE N . . . . . . . . . c17985_2lk9 1 . 1 . 140 . 1 1 27 PHE O O 32.797 22.167 -1.056 . . . 1.0 . . . . . . . . . . . . A . 44 PHE O . . . . . . . . . c17985_2lk9 1 . 1 . 141 . 1 1 28 THR C C 34.512 20.752 -2.791 . . . 1.0 . . . . . . . . . . . . A . 45 THR C . . . . . . . . . c17985_2lk9 1 . 1 . 142 . 1 1 28 THR CA C 33.733 19.769 -1.912 . . . 1.0 . . . . . . . . . . . . A . 45 THR CA . . . . . . . . . c17985_2lk9 1 . 1 . 143 . 1 1 28 THR H H 31.601 19.530 -2.085 . . . 1.0 . . . . . . . . . . . . A . 45 THR H . . . . . . . . . c17985_2lk9 1 . 1 . 144 . 1 1 28 THR HA H 34.154 19.767 -0.918 . . . 1.0 . . . . . . . . . . . . A . 45 THR HA . . . . . . . . . c17985_2lk9 1 . 1 . 145 . 1 1 28 THR N N 32.300 20.172 -1.840 . . . 1.0 . . . . . . . . . . . . A . 45 THR N . . . . . . . . . c17985_2lk9 1 . 1 . 146 . 1 1 28 THR O O 35.640 21.096 -2.500 . . . 1.0 . . . . . . . . . . . . A . 45 THR O . . . . . . . . . c17985_2lk9 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID c17985_2lk9 _Constraint_stat_list.ID 1 loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 2lk9.mr . . 'MR format' 1 comment 'Not applicable' 'Not applicable' 0 c17985_2lk9 1 1 2lk9.mr . . XPLOR/CNS 2 'dipolar coupling' 'Not applicable' 'Not applicable' 23 c17985_2lk9 1 1 2lk9.mr . . 'MR format' 3 'nomenclature mapping' 'Not applicable' 'Not applicable' 0 c17985_2lk9 1 stop_ save_ save_CNS/XPLOR_dipolar_coupling_2 _RDC_constraint_list.Sf_category RDC_constraints _RDC_constraint_list.Sf_framecode CNS/XPLOR_dipolar_coupling_2 _RDC_constraint_list.Entry_ID c17985_2lk9 _RDC_constraint_list.ID 1 _RDC_constraint_list.Details 'Generated by Wattos' _RDC_constraint_list.Constraint_file_ID 1 _RDC_constraint_list.Block_ID 2 loop_ _RDC_constraint_software.Software_ID _RDC_constraint_software.Software_label _RDC_constraint_software.Method_ID _RDC_constraint_software.Method_label _RDC_constraint_software.Entry_ID _RDC_constraint_software.RDC_constraint_list_ID . . . . c17985_2lk9 1 stop_ loop_ _RDC_constraint.ID _RDC_constraint.Assembly_atom_ID_1 _RDC_constraint.Entity_assembly_ID_1 _RDC_constraint.Entity_ID_1 _RDC_constraint.Comp_index_ID_1 _RDC_constraint.Seq_ID_1 _RDC_constraint.Comp_ID_1 _RDC_constraint.Atom_ID_1 _RDC_constraint.Atom_type_1 _RDC_constraint.Atom_isotope_number_1 _RDC_constraint.Resonance_ID_1 _RDC_constraint.Assembly_atom_ID_2 _RDC_constraint.Entity_assembly_ID_2 _RDC_constraint.Entity_ID_2 _RDC_constraint.Comp_index_ID_2 _RDC_constraint.Seq_ID_2 _RDC_constraint.Comp_ID_2 _RDC_constraint.Atom_ID_2 _RDC_constraint.Atom_type_2 _RDC_constraint.Atom_isotope_number_2 _RDC_constraint.Resonance_ID_2 _RDC_constraint.RDC_val _RDC_constraint.RDC_lower_bound _RDC_constraint.RDC_upper_bound _RDC_constraint.RDC_val_err _RDC_constraint.RDC_val_scale_factor _RDC_constraint.RDC_bond_length _RDC_constraint.Source_experiment_ID _RDC_constraint.PDB_record_ID_1 _RDC_constraint.PDB_model_num_1 _RDC_constraint.PDB_strand_ID_1 _RDC_constraint.PDB_ins_code_1 _RDC_constraint.PDB_residue_no_1 _RDC_constraint.PDB_residue_name_1 _RDC_constraint.PDB_atom_name_1 _RDC_constraint.PDB_record_ID_2 _RDC_constraint.PDB_model_num_2 _RDC_constraint.PDB_strand_ID_2 _RDC_constraint.PDB_ins_code_2 _RDC_constraint.PDB_residue_no_2 _RDC_constraint.PDB_residue_name_2 _RDC_constraint.PDB_atom_name_2 _RDC_constraint.Auth_entity_assembly_ID_1 _RDC_constraint.Auth_asym_ID_1 _RDC_constraint.Auth_chain_ID_1 _RDC_constraint.Auth_seq_ID_1 _RDC_constraint.Auth_comp_ID_1 _RDC_constraint.Auth_atom_ID_1 _RDC_constraint.Auth_alt_ID_1 _RDC_constraint.Auth_atom_name_1 _RDC_constraint.Auth_entity_assembly_ID_2 _RDC_constraint.Auth_asym_ID_2 _RDC_constraint.Auth_chain_ID_2 _RDC_constraint.Auth_seq_ID_2 _RDC_constraint.Auth_comp_ID_2 _RDC_constraint.Auth_atom_ID_2 _RDC_constraint.Auth_alt_ID_2 _RDC_constraint.Auth_atom_name_2 _RDC_constraint.Entry_ID _RDC_constraint.RDC_constraint_list_ID 1 . 1 1 6 6 LEU N N . . . 1 1 6 6 LEU H H . . -19.3313 . . . . . . . . A . 23 LEU N . . A . 23 LEU H . . . 23 . N . . . . . 23 . HN . . c17985_2lk9 1 2 . 1 1 7 7 LEU N N . . . 1 1 7 7 LEU H H . . -27.9813 . . . . . . . . A . 24 LEU N . . A . 24 LEU H . . . 24 . N . . . . . 24 . HN . . c17985_2lk9 1 3 . 1 1 8 8 GLY N N . . . 1 1 8 8 GLY H H . . -31.6061 . . . . . . . . A . 25 GLY N . . A . 25 GLY H . . . 25 . N . . . . . 25 . HN . . c17985_2lk9 1 4 . 1 1 9 9 ILE N N . . . 1 1 9 9 ILE H H . . -25.7485 . . . . . . . . A . 26 ILE N . . A . 26 ILE H . . . 26 . N . . . . . 26 . HN . . c17985_2lk9 1 5 . 1 1 10 10 GLY N N . . . 1 1 10 10 GLY H H . . -23.5960 . . . . . . . . A . 27 GLY N . . A . 27 GLY H . . . 27 . N . . . . . 27 . HN . . c17985_2lk9 1 6 . 1 1 11 11 ILE N N . . . 1 1 11 11 ILE H H . . -26.5340 . . . . . . . . A . 28 ILE N . . A . 28 ILE H . . . 28 . N . . . . . 28 . HN . . c17985_2lk9 1 7 . 1 1 12 12 LEU N N . . . 1 1 12 12 LEU H H . . -29.6072 . . . . . . . . A . 29 LEU N . . A . 29 LEU H . . . 29 . N . . . . . 29 . HN . . c17985_2lk9 1 8 . 1 1 13 13 VAL N N . . . 1 1 13 13 VAL H H . . -25.4557 . . . . . . . . A . 30 VAL N . . A . 30 VAL H . . . 30 . N . . . . . 30 . HN . . c17985_2lk9 1 9 . 1 1 14 14 LEU N N . . . 1 1 14 14 LEU H H . . -24.5235 . . . . . . . . A . 31 LEU N . . A . 31 LEU H . . . 31 . N . . . . . 31 . HN . . c17985_2lk9 1 10 . 1 1 15 15 LEU N N . . . 1 1 15 15 LEU H H . . -29.4860 . . . . . . . . A . 32 LEU N . . A . 32 LEU H . . . 32 . N . . . . . 32 . HN . . c17985_2lk9 1 11 . 1 1 16 16 ILE N N . . . 1 1 16 16 ILE H H . . -26.9039 . . . . . . . . A . 33 ILE N . . A . 33 ILE H . . . 33 . N . . . . . 33 . HN . . c17985_2lk9 1 12 . 1 1 17 17 ILE N N . . . 1 1 17 17 ILE H H . . -23.0573 . . . . . . . . A . 34 ILE N . . A . 34 ILE H . . . 34 . N . . . . . 34 . HN . . c17985_2lk9 1 13 . 1 1 18 18 VAL N N . . . 1 1 18 18 VAL H H . . -27.9567 . . . . . . . . A . 35 VAL N . . A . 35 VAL H . . . 35 . N . . . . . 35 . HN . . c17985_2lk9 1 14 . 1 1 19 19 ILE N N . . . 1 1 19 19 ILE H H . . -31.5472 . . . . . . . . A . 36 ILE N . . A . 36 ILE H . . . 36 . N . . . . . 36 . HN . . c17985_2lk9 1 15 . 1 1 20 20 LEU N N . . . 1 1 20 20 LEU H H . . -22.7983 . . . . . . . . A . 37 LEU N . . A . 37 LEU H . . . 37 . N . . . . . 37 . HN . . c17985_2lk9 1 16 . 1 1 21 21 GLY N N . . . 1 1 21 21 GLY H H . . -23.4865 . . . . . . . . A . 38 GLY N . . A . 38 GLY H . . . 38 . N . . . . . 38 . HN . . c17985_2lk9 1 17 . 1 1 22 22 VAL N N . . . 1 1 22 22 VAL H H . . -28.6801 . . . . . . . . A . 39 VAL N . . A . 39 VAL H . . . 39 . N . . . . . 39 . HN . . c17985_2lk9 1 18 . 1 1 24 24 LEU N N . . . 1 1 24 24 LEU H H . . -25.4808 . . . . . . . . A . 41 LEU N . . A . 41 LEU H . . . 41 . N . . . . . 41 . HN . . c17985_2lk9 1 19 . 1 1 25 25 ILE N N . . . 1 1 25 25 ILE H H . . -17.0925 . . . . . . . . A . 42 ILE N . . A . 42 ILE H . . . 42 . N . . . . . 42 . HN . . c17985_2lk9 1 20 . 1 1 26 26 ILE N N . . . 1 1 26 26 ILE H H . . -23.1278 . . . . . . . . A . 43 ILE N . . A . 43 ILE H . . . 43 . N . . . . . 43 . HN . . c17985_2lk9 1 21 . 1 1 27 27 PHE N N . . . 1 1 27 27 PHE H H . . -29.9157 . . . . . . . . A . 44 PHE N . . A . 44 PHE H . . . 44 . N . . . . . 44 . HN . . c17985_2lk9 1 22 . 1 1 28 28 THR N N . . . 1 1 28 28 THR H H . . -19.6891 . . . . . . . . A . 45 THR N . . A . 45 THR H . . . 45 . N . . . . . 45 . HN . . c17985_2lk9 1 23 . 1 1 29 29 ILE N N . . . 1 1 29 29 ILE H H . . -13.7396 . . . . . . . . . . . . . . . . . . . . . . . 46 . N . . . . . 46 . HN . . c17985_2lk9 1 stop_ save_ save_MR_file_comment_1 _Org_constr_file_comment.Sf_framecode MR_file_comment_1 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID c17985_2lk9 _Org_constr_file_comment.ID 1 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 1 _Org_constr_file_comment.Details 'Generated by Wattos' _Org_constr_file_comment.Comment '*HEADER ANTIVIRAL PROTEIN/IMMUNE SYSTEM 07-OCT-11 2LK9 *TITLE STRUCTURE OF BST-2/TETHERIN TRANSMEMBRANE DOMAIN *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: BONE MARROW STROMAL ANTIGEN 2; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: HELICAL SIGNAL-ANCHOR FOR TYPE II MEMBRANE PROTEIN REGION *COMPND 5 RESIDUES 22-45; *COMPND 6 SYNONYM: BST-2, HM1.24 ANTIGEN, TETHERIN; *COMPND 7 ENGINEERED: YES; *COMPND 8 MUTATION: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 3 ORGANISM_COMMON: HUMAN; *SOURCE 4 ORGANISM_TAXID: 9606; *SOURCE 5 GENE: BST2; *SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; *SOURCE 8 EXPRESSION_SYSTEM_VECTOR: PET31B(+) *KEYWDS MEMBRANE, MICELLE, ANTIVIRAL PROTEIN-IMMUNE SYSTEM COMPLEX *EXPDTA SOLUTION NMR *NUMMDL 1 *AUTHOR M.SKASKO, Y.WANG, Y.TIAN, A.TOKAREV, J.MUNGUIA, A.RUIZ, E.STEPHENS, *AUTHOR 2 S.OPELLA, J.GUATELLI *REVDAT 1 09-NOV-11 2LK9 0' save_