data_30349 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30349 _Entry.Title ; Solution Structure of HIV-1 GP41 Transmembrane Domain in Bicelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-24 _Entry.Accession_date 2017-09-24 _Entry.Last_release_date 2018-01-17 _Entry.Original_release_date 2018-01-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30349 stop_ 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.ORCID _Entry_author.Entry_ID 1 S. Chiliveri S. C. . . 30349 2 J. Louis J. M. . . 30349 3 R. Ghirlando R. . . . 30349 4 J. Baber J. L. . . 30349 5 A. Bax A. . . . 30349 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GP41 . 30349 HIV-1 . 30349 'MEMBRANE PROTEIN' . 30349 'Transmembrane domain' . 30349 'residual dipolar couplings' . 30349 'solution structure' . 30349 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30349 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 30349 '15N chemical shifts' 38 30349 '1H chemical shifts' 38 30349 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2018-01-19 . original BMRB . 30349 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6B3U . 30349 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30349 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/jacs.7b10245 _Citation.PubMed_ID 29277995 _Citation.Full_citation . _Citation.Title ; Tilted, Uninterrupted, Monomeric HIV-1 gp41 Transmembrane Helix from Residual Dipolar Couplings. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 140 _Citation.Journal_issue 1 _Citation.Journal_ASTM JACSAT _Citation.Journal_ISSN 1520-5126 _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 34 _Citation.Page_last 37 _Citation.Year 2018 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Chiliveri S. C. . . 30349 1 2 J. Louis J. M. . . 30349 1 3 R. Ghirlando R. . . . 30349 1 4 J. Baber J. L. . . 30349 1 5 A. Bax A. . . . 30349 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30349 _Assembly.ID 1 _Assembly.Name 'HIV-1 GP41 Transmembrane Domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 entity_1 1 $entity_1 A A yes . . . . . . 30349 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30349 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; NWLWYIRIFIIIVGSLIGLR IVFAVLSLVNRVRQGYSPLS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4650.604 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Polypeptide sequence for the solution structure corresponds to GP160 (677-716; HXB2 numbering). ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 677 ASN . 30349 1 2 678 TRP . 30349 1 3 679 LEU . 30349 1 4 680 TRP . 30349 1 5 681 TYR . 30349 1 6 682 ILE . 30349 1 7 683 ARG . 30349 1 8 684 ILE . 30349 1 9 685 PHE . 30349 1 10 686 ILE . 30349 1 11 687 ILE . 30349 1 12 688 ILE . 30349 1 13 689 VAL . 30349 1 14 690 GLY . 30349 1 15 691 SER . 30349 1 16 692 LEU . 30349 1 17 693 ILE . 30349 1 18 694 GLY . 30349 1 19 695 LEU . 30349 1 20 696 ARG . 30349 1 21 697 ILE . 30349 1 22 698 VAL . 30349 1 23 699 PHE . 30349 1 24 700 ALA . 30349 1 25 701 VAL . 30349 1 26 702 LEU . 30349 1 27 703 SER . 30349 1 28 704 LEU . 30349 1 29 705 VAL . 30349 1 30 706 ASN . 30349 1 31 707 ARG . 30349 1 32 708 VAL . 30349 1 33 709 ARG . 30349 1 34 710 GLN . 30349 1 35 711 GLY . 30349 1 36 712 TYR . 30349 1 37 713 SER . 30349 1 38 714 PRO . 30349 1 39 715 LEU . 30349 1 40 716 SER . 30349 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 . ASN 1 1 30349 1 . TRP 2 2 30349 1 . LEU 3 3 30349 1 . TRP 4 4 30349 1 . TYR 5 5 30349 1 . ILE 6 6 30349 1 . ARG 7 7 30349 1 . ILE 8 8 30349 1 . PHE 9 9 30349 1 . ILE 10 10 30349 1 . ILE 11 11 30349 1 . ILE 12 12 30349 1 . VAL 13 13 30349 1 . GLY 14 14 30349 1 . SER 15 15 30349 1 . LEU 16 16 30349 1 . ILE 17 17 30349 1 . GLY 18 18 30349 1 . LEU 19 19 30349 1 . ARG 20 20 30349 1 . ILE 21 21 30349 1 . VAL 22 22 30349 1 . PHE 23 23 30349 1 . ALA 24 24 30349 1 . VAL 25 25 30349 1 . LEU 26 26 30349 1 . SER 27 27 30349 1 . LEU 28 28 30349 1 . VAL 29 29 30349 1 . ASN 30 30 30349 1 . ARG 31 31 30349 1 . VAL 32 32 30349 1 . ARG 33 33 30349 1 . GLN 34 34 30349 1 . GLY 35 35 30349 1 . TYR 36 36 30349 1 . SER 37 37 30349 1 . PRO 38 38 30349 1 . LEU 39 39 30349 1 . SER 40 40 30349 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 30349 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 11676 organism . HIV-1 HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . env . 30349 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 30349 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . BL21(DE3) . . . . . . . . . 30349 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30349 _Sample.ID 4 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '40 uM [U-100% 15N; U-80% 2H] HIV-1 GP41 Transmembrane domain, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'HIV-1 GP41 Transmembrane domain' '[U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 40 . . uM . . . . 30349 4 2 'MES buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 30349 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30349 _Sample.ID 5 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '70 uM [U-100% 15N; U-80% 2H] HIV-1 GP41 Transmembrane domain, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'HIV-1 GP41 Transmembrane domain' '[U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 70 . . uM . . . . 30349 5 2 'MES buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 30349 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 30349 _Sample.ID 6 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '300 uM [U-100% 15N; U-80% 2H] HIV-1 GP41 Transmembrane domain, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'HIV-1 GP41 Transmembrane domain' '[U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 300 . . uM . . . . 30349 6 2 'MES buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 30349 6 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30349 _Sample.ID 1 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 500 uM [U-100% 13C; U-100% 15N; U-100% 2H] HIV-1 GP41 Transmembrane domain, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'HIV-1 GP41 Transmembrane domain' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 500 . . uM . . . . 30349 1 2 'MES buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 30349 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30349 _Sample.ID 2 _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '100 uM [U-100% 15N; 80%-2H] HIV-1 GP41 Transmembrane domain, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'HIV-1 GP41 Transmembrane domain' '[U-100% 15N; 80%-2H]' . . 1 $entity_1 . . 100 . . uM . . . . 30349 2 2 'MES buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 30349 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30349 _Sample.ID 3 _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '100 uM [U-100% 15N; 80%-2H] HIV-1 GP41 Transmembrane domain, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'HIV-1 GP41 Transmembrane domain' '[U-100% 15N; 80%-2H]' . . 1 $entity_1 . . 100 . . uM . . . . 30349 3 2 'MES buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 30349 3 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 30349 _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 'ionic strength' 25 . mM 30349 1 pH 6.5 . pH 30349 1 pressure 1 . bar 30349 1 temperature 318 . K 30349 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30349 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30349 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30349 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30349 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30349 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30349 2 'structure calculation' 30349 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30349 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30349 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30349 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30349 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30349 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30349 _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 NMR_spectrometer_1 Bruker AvanceII . 900 . . . 30349 1 2 NMR_spectrometer_2 Bruker AvanceIII . 800 . . . 30349 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 30349 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30349 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30349 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30349 1 4 '2D TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30349 1 5 '2D ARTSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30349 1 6 '2D ARTSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30349 1 7 '2D ARTSY' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30349 1 8 '2D ARTSY' no . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30349 1 9 '2D ARTSY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30349 1 10 '2D TROSY' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30349 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30349 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30349 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30349 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30349 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30349 _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 $chem_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 '3D HNCO' . . . 30349 1 2 '3D HNCA' . . . 30349 1 3 '3D 1H-15N NOESY' . . . 30349 1 4 '2D TROSY' . . . 30349 1 5 '2D ARTSY' . . . 30349 1 6 '2D ARTSY' . . . 30349 1 7 '2D ARTSY' . . . 30349 1 8 '2D ARTSY' . . . 30349 1 9 '2D ARTSY' . . . 30349 1 10 '2D TROSY' . . . 30349 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.Ambiguity_set_ID _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 ASN C C 13 175.96 0.2 . 1 . . . . A 677 ASN C . 30349 1 2 . 1 1 2 2 TRP H H 1 8.27 0.01 . 1 . . . . A 678 TRP H . 30349 1 3 . 1 1 2 2 TRP C C 13 177.69 0.2 . 1 . . . . A 678 TRP C . 30349 1 4 . 1 1 2 2 TRP CA C 13 59.89 0.2 . 1 . . . . A 678 TRP CA . 30349 1 5 . 1 1 2 2 TRP N N 15 120.22 0.05 . 1 . . . . A 678 TRP N . 30349 1 6 . 1 1 3 3 LEU H H 1 7.75 0.01 . 1 . . . . A 679 LEU H . 30349 1 7 . 1 1 3 3 LEU C C 13 178.76 0.2 . 1 . . . . A 679 LEU C . 30349 1 8 . 1 1 3 3 LEU CA C 13 58.05 0.2 . 1 . . . . A 679 LEU CA . 30349 1 9 . 1 1 3 3 LEU N N 15 120.02 0.05 . 1 . . . . A 679 LEU N . 30349 1 10 . 1 1 4 4 TRP H H 1 7.76 0.01 . 1 . . . . A 680 TRP H . 30349 1 11 . 1 1 4 4 TRP C C 13 177.92 0.2 . 1 . . . . A 680 TRP C . 30349 1 12 . 1 1 4 4 TRP CA C 13 61.47 0.2 . 1 . . . . A 680 TRP CA . 30349 1 13 . 1 1 4 4 TRP N N 15 120.29 0.05 . 1 . . . . A 680 TRP N . 30349 1 14 . 1 1 5 5 TYR H H 1 7.55 0.01 . 1 . . . . A 681 TYR H . 30349 1 15 . 1 1 5 5 TYR C C 13 178.12 0.2 . 1 . . . . A 681 TYR C . 30349 1 16 . 1 1 5 5 TYR CA C 13 61.21 0.2 . 1 . . . . A 681 TYR CA . 30349 1 17 . 1 1 5 5 TYR N N 15 115.45 0.05 . 1 . . . . A 681 TYR N . 30349 1 18 . 1 1 6 6 ILE H H 1 8.03 0.01 . 1 . . . . A 682 ILE H . 30349 1 19 . 1 1 6 6 ILE C C 13 177.29 0.2 . 1 . . . . A 682 ILE C . 30349 1 20 . 1 1 6 6 ILE CA C 13 64.84 0.2 . 1 . . . . A 682 ILE CA . 30349 1 21 . 1 1 6 6 ILE N N 15 118.14 0.05 . 1 . . . . A 682 ILE N . 30349 1 22 . 1 1 7 7 ARG H H 1 8.09 0.01 . 1 . . . . A 683 ARG H . 30349 1 23 . 1 1 7 7 ARG C C 13 177.81 0.2 . 1 . . . . A 683 ARG C . 30349 1 24 . 1 1 7 7 ARG CA C 13 60.64 0.2 . 1 . . . . A 683 ARG CA . 30349 1 25 . 1 1 7 7 ARG N N 15 119.99 0.05 . 1 . . . . A 683 ARG N . 30349 1 26 . 1 1 8 8 ILE H H 1 7.78 0.01 . 1 . . . . A 684 ILE H . 30349 1 27 . 1 1 8 8 ILE C C 13 177.4 0.2 . 1 . . . . A 684 ILE C . 30349 1 28 . 1 1 8 8 ILE CA C 13 64.16 0.2 . 1 . . . . A 684 ILE CA . 30349 1 29 . 1 1 8 8 ILE N N 15 117.01 0.05 . 1 . . . . A 684 ILE N . 30349 1 30 . 1 1 9 9 PHE H H 1 8.21 0.01 . 1 . . . . A 685 PHE H . 30349 1 31 . 1 1 9 9 PHE C C 13 176.73 0.2 . 1 . . . . A 685 PHE C . 30349 1 32 . 1 1 9 9 PHE CA C 13 62.01 0.2 . 1 . . . . A 685 PHE CA . 30349 1 33 . 1 1 9 9 PHE N N 15 120.36 0.05 . 1 . . . . A 685 PHE N . 30349 1 34 . 1 1 10 10 ILE H H 1 8.39 0.01 . 1 . . . . A 686 ILE H . 30349 1 35 . 1 1 10 10 ILE C C 13 177.79 0.2 . 1 . . . . A 686 ILE C . 30349 1 36 . 1 1 10 10 ILE CA C 13 65.22 0.2 . 1 . . . . A 686 ILE CA . 30349 1 37 . 1 1 10 10 ILE N N 15 118.03 0.05 . 1 . . . . A 686 ILE N . 30349 1 38 . 1 1 11 11 ILE H H 1 8.06 0.01 . 1 . . . . A 687 ILE H . 30349 1 39 . 1 1 11 11 ILE C C 13 178.82 0.2 . 1 . . . . A 687 ILE C . 30349 1 40 . 1 1 11 11 ILE CA C 13 65.70 0.2 . 1 . . . . A 687 ILE CA . 30349 1 41 . 1 1 11 11 ILE N N 15 120.18 0.05 . 1 . . . . A 687 ILE N . 30349 1 42 . 1 1 12 12 ILE H H 1 8.45 0.01 . 1 . . . . A 688 ILE H . 30349 1 43 . 1 1 12 12 ILE C C 13 177.29 0.2 . 1 . . . . A 688 ILE C . 30349 1 44 . 1 1 12 12 ILE CA C 13 66.15 0.2 . 1 . . . . A 688 ILE CA . 30349 1 45 . 1 1 12 12 ILE N N 15 121.86 0.05 . 1 . . . . A 688 ILE N . 30349 1 46 . 1 1 13 13 VAL H H 1 8.37 0.01 . 1 . . . . A 689 VAL H . 30349 1 47 . 1 1 13 13 VAL C C 13 178.05 0.2 . 1 . . . . A 689 VAL C . 30349 1 48 . 1 1 13 13 VAL CA C 13 67.36 0.2 . 1 . . . . A 689 VAL CA . 30349 1 49 . 1 1 13 13 VAL N N 15 118.46 0.05 . 1 . . . . A 689 VAL N . 30349 1 50 . 1 1 14 14 GLY H H 1 8.83 0.01 . 1 . . . . A 690 GLY H . 30349 1 51 . 1 1 14 14 GLY C C 13 175.19 0.2 . 1 . . . . A 690 GLY C . 30349 1 52 . 1 1 14 14 GLY CA C 13 47.47 0.2 . 1 . . . . A 690 GLY CA . 30349 1 53 . 1 1 14 14 GLY N N 15 106.66 0.05 . 1 . . . . A 690 GLY N . 30349 1 54 . 1 1 15 15 SER H H 1 8.13 0.01 . 1 . . . . A 691 SER H . 30349 1 55 . 1 1 15 15 SER C C 13 175.42 0.2 . 1 . . . . A 691 SER C . 30349 1 56 . 1 1 15 15 SER CA C 13 63.60 0.2 . 1 . . . . A 691 SER CA . 30349 1 57 . 1 1 15 15 SER N N 15 117.99 0.05 . 1 . . . . A 691 SER N . 30349 1 58 . 1 1 16 16 LEU H H 1 7.89 0.01 . 1 . . . . A 692 LEU H . 30349 1 59 . 1 1 16 16 LEU C C 13 178.82 0.2 . 1 . . . . A 692 LEU C . 30349 1 60 . 1 1 16 16 LEU CA C 13 58.31 0.2 . 1 . . . . A 692 LEU CA . 30349 1 61 . 1 1 16 16 LEU N N 15 121.8 0.05 . 1 . . . . A 692 LEU N . 30349 1 62 . 1 1 17 17 ILE H H 1 8.12 0.01 . 1 . . . . A 693 ILE H . 30349 1 63 . 1 1 17 17 ILE C C 13 178.09 0.2 . 1 . . . . A 693 ILE C . 30349 1 64 . 1 1 17 17 ILE CA C 13 65.19 0.2 . 1 . . . . A 693 ILE CA . 30349 1 65 . 1 1 17 17 ILE N N 15 118.34 0.05 . 1 . . . . A 693 ILE N . 30349 1 66 . 1 1 18 18 GLY H H 1 8.58 0.01 . 1 . . . . A 694 GLY H . 30349 1 67 . 1 1 18 18 GLY C C 13 174.88 0.2 . 1 . . . . A 694 GLY C . 30349 1 68 . 1 1 18 18 GLY CA C 13 47.67 0.2 . 1 . . . . A 694 GLY CA . 30349 1 69 . 1 1 18 18 GLY N N 15 107.13 0.05 . 1 . . . . A 694 GLY N . 30349 1 70 . 1 1 19 19 LEU H H 1 8.46 0.01 . 1 . . . . A 695 LEU H . 30349 1 71 . 1 1 19 19 LEU C C 13 178.15 0.2 . 1 . . . . A 695 LEU C . 30349 1 72 . 1 1 19 19 LEU CA C 13 58.14 0.2 . 1 . . . . A 695 LEU CA . 30349 1 73 . 1 1 19 19 LEU N N 15 121.25 0.05 . 1 . . . . A 695 LEU N . 30349 1 74 . 1 1 20 20 ARG H H 1 7.97 0.01 . 1 . . . . A 696 ARG H . 30349 1 75 . 1 1 20 20 ARG C C 13 179.52 0.2 . 1 . . . . A 696 ARG C . 30349 1 76 . 1 1 20 20 ARG CA C 13 59.08 0.2 . 1 . . . . A 696 ARG CA . 30349 1 77 . 1 1 20 20 ARG N N 15 118.79 0.05 . 1 . . . . A 696 ARG N . 30349 1 78 . 1 1 21 21 ILE H H 1 8.2 0.01 . 1 . . . . A 697 ILE H . 30349 1 79 . 1 1 21 21 ILE C C 13 177.37 0.2 . 1 . . . . A 697 ILE C . 30349 1 80 . 1 1 21 21 ILE CA C 13 65.59 0.2 . 1 . . . . A 697 ILE CA . 30349 1 81 . 1 1 21 21 ILE N N 15 120.05 0.05 . 1 . . . . A 697 ILE N . 30349 1 82 . 1 1 22 22 VAL H H 1 8.31 0.01 . 1 . . . . A 698 VAL H . 30349 1 83 . 1 1 22 22 VAL C C 13 177.72 0.2 . 1 . . . . A 698 VAL C . 30349 1 84 . 1 1 22 22 VAL CA C 13 67.73 0.2 . 1 . . . . A 698 VAL CA . 30349 1 85 . 1 1 22 22 VAL N N 15 120.06 0.05 . 1 . . . . A 698 VAL N . 30349 1 86 . 1 1 23 23 PHE H H 1 8.46 0.01 . 1 . . . . A 699 PHE H . 30349 1 87 . 1 1 23 23 PHE C C 13 178.1 0.2 . 1 . . . . A 699 PHE C . 30349 1 88 . 1 1 23 23 PHE CA C 13 61.82 0.2 . 1 . . . . A 699 PHE CA . 30349 1 89 . 1 1 23 23 PHE N N 15 117.86 0.05 . 1 . . . . A 699 PHE N . 30349 1 90 . 1 1 24 24 ALA H H 1 8.11 0.01 . 1 . . . . A 700 ALA H . 30349 1 91 . 1 1 24 24 ALA C C 13 180.47 0.2 . 1 . . . . A 700 ALA C . 30349 1 92 . 1 1 24 24 ALA CA C 13 55.30 0.2 . 1 . . . . A 700 ALA CA . 30349 1 93 . 1 1 24 24 ALA N N 15 123.09 0.05 . 1 . . . . A 700 ALA N . 30349 1 94 . 1 1 25 25 VAL H H 1 8.36 0.01 . 1 . . . . A 701 VAL H . 30349 1 95 . 1 1 25 25 VAL C C 13 177.69 0.2 . 1 . . . . A 701 VAL C . 30349 1 96 . 1 1 25 25 VAL CA C 13 66.95 0.2 . 1 . . . . A 701 VAL CA . 30349 1 97 . 1 1 25 25 VAL N N 15 118.55 0.05 . 1 . . . . A 701 VAL N . 30349 1 98 . 1 1 26 26 LEU H H 1 8.39 0.01 . 1 . . . . A 702 LEU H . 30349 1 99 . 1 1 26 26 LEU C C 13 178.88 0.2 . 1 . . . . A 702 LEU C . 30349 1 100 . 1 1 26 26 LEU CA C 13 58.27 0.2 . 1 . . . . A 702 LEU CA . 30349 1 101 . 1 1 26 26 LEU N N 15 119.5 0.05 . 1 . . . . A 702 LEU N . 30349 1 102 . 1 1 27 27 SER H H 1 8.07 0.01 . 1 . . . . A 703 SER H . 30349 1 103 . 1 1 27 27 SER C C 13 176.78 0.2 . 1 . . . . A 703 SER C . 30349 1 104 . 1 1 27 27 SER CA C 13 61.82 0.2 . 1 . . . . A 703 SER CA . 30349 1 105 . 1 1 27 27 SER N N 15 114.14 0.05 . 1 . . . . A 703 SER N . 30349 1 106 . 1 1 28 28 LEU H H 1 7.7 0.01 . 1 . . . . A 704 LEU H . 30349 1 107 . 1 1 28 28 LEU C C 13 178.59 0.2 . 1 . . . . A 704 LEU C . 30349 1 108 . 1 1 28 28 LEU CA C 13 58.21 0.2 . 1 . . . . A 704 LEU CA . 30349 1 109 . 1 1 28 28 LEU N N 15 122.76 0.05 . 1 . . . . A 704 LEU N . 30349 1 110 . 1 1 29 29 VAL H H 1 8.26 0.01 . 1 . . . . A 705 VAL H . 30349 1 111 . 1 1 29 29 VAL C C 13 177.44 0.2 . 1 . . . . A 705 VAL C . 30349 1 112 . 1 1 29 29 VAL CA C 13 66.56 0.2 . 1 . . . . A 705 VAL CA . 30349 1 113 . 1 1 29 29 VAL N N 15 118.05 0.05 . 1 . . . . A 705 VAL N . 30349 1 114 . 1 1 30 30 ASN H H 1 8.12 0.01 . 1 . . . . A 706 ASN H . 30349 1 115 . 1 1 30 30 ASN C C 13 177.02 0.2 . 1 . . . . A 706 ASN C . 30349 1 116 . 1 1 30 30 ASN CA C 13 56.20 0.2 . 1 . . . . A 706 ASN CA . 30349 1 117 . 1 1 30 30 ASN N N 15 117.45 0.05 . 1 . . . . A 706 ASN N . 30349 1 118 . 1 1 31 31 ARG H H 1 7.86 0.01 . 1 . . . . A 707 ARG H . 30349 1 119 . 1 1 31 31 ARG C C 13 178.85 0.2 . 1 . . . . A 707 ARG C . 30349 1 120 . 1 1 31 31 ARG CA C 13 58.94 0.2 . 1 . . . . A 707 ARG CA . 30349 1 121 . 1 1 31 31 ARG N N 15 119.2 0.05 . 1 . . . . A 707 ARG N . 30349 1 122 . 1 1 32 32 VAL H H 1 8.04 0.01 . 1 . . . . A 708 VAL H . 30349 1 123 . 1 1 32 32 VAL C C 13 178.26 0.2 . 1 . . . . A 708 VAL C . 30349 1 124 . 1 1 32 32 VAL CA C 13 65.17 0.2 . 1 . . . . A 708 VAL CA . 30349 1 125 . 1 1 32 32 VAL N N 15 118.88 0.05 . 1 . . . . A 708 VAL N . 30349 1 126 . 1 1 33 33 ARG H H 1 8.14 0.01 . 1 . . . . A 709 ARG H . 30349 1 127 . 1 1 33 33 ARG C C 13 177.35 0.2 . 1 . . . . A 709 ARG C . 30349 1 128 . 1 1 33 33 ARG CA C 13 58.41 0.2 . 1 . . . . A 709 ARG CA . 30349 1 129 . 1 1 33 33 ARG N N 15 120.12 0.05 . 1 . . . . A 709 ARG N . 30349 1 130 . 1 1 34 34 GLN H H 1 7.79 0.01 . 1 . . . . A 710 GLN H . 30349 1 131 . 1 1 34 34 GLN C C 13 176.71 0.2 . 1 . . . . A 710 GLN C . 30349 1 132 . 1 1 34 34 GLN CA C 13 56.84 0.2 . 1 . . . . A 710 GLN CA . 30349 1 133 . 1 1 34 34 GLN N N 15 117.49 0.05 . 1 . . . . A 710 GLN N . 30349 1 134 . 1 1 35 35 GLY H H 1 7.88 0.01 . 1 . . . . A 711 GLY H . 30349 1 135 . 1 1 35 35 GLY C C 13 173.79 0.2 . 1 . . . . A 711 GLY C . 30349 1 136 . 1 1 35 35 GLY CA C 13 45.49 0.2 . 1 . . . . A 711 GLY CA . 30349 1 137 . 1 1 35 35 GLY N N 15 107.51 0.05 . 1 . . . . A 711 GLY N . 30349 1 138 . 1 1 36 36 TYR H H 1 7.83 0.01 . 1 . . . . A 712 TYR H . 30349 1 139 . 1 1 36 36 TYR C C 13 175.17 0.2 . 1 . . . . A 712 TYR C . 30349 1 140 . 1 1 36 36 TYR CA C 13 57.93 0.2 . 1 . . . . A 712 TYR CA . 30349 1 141 . 1 1 36 36 TYR N N 15 120.26 0.05 . 1 . . . . A 712 TYR N . 30349 1 142 . 1 1 37 37 SER H H 1 7.97 0.01 . 1 . . . . A 713 SER H . 30349 1 143 . 1 1 37 37 SER CA C 13 55.83 0.2 . 1 . . . . A 713 SER CA . 30349 1 144 . 1 1 37 37 SER N N 15 118.35 0.05 . 1 . . . . A 713 SER N . 30349 1 145 . 1 1 38 38 PRO C C 13 176.4 0.2 . 1 . . . . A 714 PRO C . 30349 1 146 . 1 1 38 38 PRO CA C 13 63.61 0.2 . 1 . . . . A 714 PRO CA . 30349 1 147 . 1 1 39 39 LEU H H 1 8.03 0.01 . 1 . . . . A 715 LEU H . 30349 1 148 . 1 1 39 39 LEU C C 13 176.34 0.2 . 1 . . . . A 715 LEU C . 30349 1 149 . 1 1 39 39 LEU CA C 13 55.11 0.2 . 1 . . . . A 715 LEU CA . 30349 1 150 . 1 1 39 39 LEU N N 15 120.58 0.05 . 1 . . . . A 715 LEU N . 30349 1 151 . 1 1 40 40 SER H H 1 7.58 0.01 . 1 . . . . A 716 SER H . 30349 1 152 . 1 1 40 40 SER CA C 13 60.06 0.2 . 1 . . . . A 716 SER CA . 30349 1 153 . 1 1 40 40 SER N N 15 121.28 0.05 . 1 . . . . A 716 SER N . 30349 1 stop_ save_