data_30503 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30503 _Entry.Title ; MPER-TM Domain of HIV-1 envelope glycoprotein (Env) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-31 _Entry.Accession_date 2018-07-31 _Entry.Last_release_date 2018-08-28 _Entry.Original_release_date 2018-08-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30503 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 Q. Fu Q. . . . 30503 2 M. Shaik M. M. . . 30503 3 Y. Cai Y. . . . 30503 4 F. Ghantous F. . . . 30503 5 A. Piai A. . . . 30503 6 H. Peng H. . . . 30503 7 S. Rits-Volloch S. . . . 30503 8 Z. Liu Z. . . . 30503 9 S. Harrison S. C. . . 30503 10 M. Seaman M. S. . . 30503 11 B. Chen B. . . . 30503 12 J. Chou J. J. . . 30503 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MPER-TMD HIV-1 Env gp41' . 30503 'VIRAL PROTEIN' . 30503 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30503 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 88 30503 '15N chemical shifts' 49 30503 '1H chemical shifts' 49 30503 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 3 . . 2019-10-03 2018-07-31 update author 'update chemical shifts' 30503 2 . . 2019-07-09 2018-07-31 update BMRB 'update entry citation' 30503 1 . . 2018-08-31 2018-07-31 original author 'original release' 30503 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6E8W . 30503 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30503 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1073/pnas.1807259115 _Citation.PubMed_ID 30185554 _Citation.Full_citation . _Citation.Title ; Structure of the membrane proximal external region of HIV-1 envelope glycoprotein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 115 _Citation.Journal_issue 38 _Citation.Journal_ASTM PNASA6 _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0040 _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 E8892 _Citation.Page_last E8899 _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 Q. Fu Q. . . . 30503 1 2 M. Shaik M. M. . . 30503 1 3 Y. Cai Y. . . . 30503 1 4 F. Ghantous F. . . . 30503 1 5 A. Piai A. . . . 30503 1 6 H. Peng H. . . . 30503 1 7 S. Rits-Volloch S. . . . 30503 1 8 Z. Liu Z. . . . 30503 1 9 S. Harrison S. C. . . 30503 1 10 M. Seaman M. S. . . 30503 1 11 B. Chen B. . . . 30503 1 12 J. Chou J. J. . . 30503 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30503 _Assembly.ID 1 _Assembly.Name 'Envelope glycoprotein gp160' _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' 1 $entity_1 A A yes . . . . . . 30503 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30503 1 3 'entity_1, 3' 1 $entity_1 C C yes . . . . . . 30503 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30503 _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,B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LLELDKWASLWNWFDITNWL WYIRIFIIIVGSLIGLRIVF AVLSLVNRVRQ ; _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 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'Helical transmembrane residues 653-703' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6179.373 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 660 LEU . 30503 1 2 661 LEU . 30503 1 3 662 GLU . 30503 1 4 663 LEU . 30503 1 5 664 ASP . 30503 1 6 665 LYS . 30503 1 7 666 TRP . 30503 1 8 667 ALA . 30503 1 9 668 SER . 30503 1 10 669 LEU . 30503 1 11 670 TRP . 30503 1 12 671 ASN . 30503 1 13 672 TRP . 30503 1 14 673 PHE . 30503 1 15 674 ASP . 30503 1 16 675 ILE . 30503 1 17 676 THR . 30503 1 18 677 ASN . 30503 1 19 678 TRP . 30503 1 20 679 LEU . 30503 1 21 680 TRP . 30503 1 22 681 TYR . 30503 1 23 682 ILE . 30503 1 24 683 ARG . 30503 1 25 684 ILE . 30503 1 26 685 PHE . 30503 1 27 686 ILE . 30503 1 28 687 ILE . 30503 1 29 688 ILE . 30503 1 30 689 VAL . 30503 1 31 690 GLY . 30503 1 32 691 SER . 30503 1 33 692 LEU . 30503 1 34 693 ILE . 30503 1 35 694 GLY . 30503 1 36 695 LEU . 30503 1 37 696 ARG . 30503 1 38 697 ILE . 30503 1 39 698 VAL . 30503 1 40 699 PHE . 30503 1 41 700 ALA . 30503 1 42 701 VAL . 30503 1 43 702 LEU . 30503 1 44 703 SER . 30503 1 45 704 LEU . 30503 1 46 705 VAL . 30503 1 47 706 ASN . 30503 1 48 707 ARG . 30503 1 49 708 VAL . 30503 1 50 709 ARG . 30503 1 51 710 GLN . 30503 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 30503 1 . LEU 2 2 30503 1 . GLU 3 3 30503 1 . LEU 4 4 30503 1 . ASP 5 5 30503 1 . LYS 6 6 30503 1 . TRP 7 7 30503 1 . ALA 8 8 30503 1 . SER 9 9 30503 1 . LEU 10 10 30503 1 . TRP 11 11 30503 1 . ASN 12 12 30503 1 . TRP 13 13 30503 1 . PHE 14 14 30503 1 . ASP 15 15 30503 1 . ILE 16 16 30503 1 . THR 17 17 30503 1 . ASN 18 18 30503 1 . TRP 19 19 30503 1 . LEU 20 20 30503 1 . TRP 21 21 30503 1 . TYR 22 22 30503 1 . ILE 23 23 30503 1 . ARG 24 24 30503 1 . ILE 25 25 30503 1 . PHE 26 26 30503 1 . ILE 27 27 30503 1 . ILE 28 28 30503 1 . ILE 29 29 30503 1 . VAL 30 30 30503 1 . GLY 31 31 30503 1 . SER 32 32 30503 1 . LEU 33 33 30503 1 . ILE 34 34 30503 1 . GLY 35 35 30503 1 . LEU 36 36 30503 1 . ARG 37 37 30503 1 . ILE 38 38 30503 1 . VAL 39 39 30503 1 . PHE 40 40 30503 1 . ALA 41 41 30503 1 . VAL 42 42 30503 1 . LEU 43 43 30503 1 . SER 44 44 30503 1 . LEU 45 45 30503 1 . VAL 46 46 30503 1 . ASN 47 47 30503 1 . ARG 48 48 30503 1 . VAL 49 49 30503 1 . ARG 50 50 30503 1 . GLN 51 51 30503 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 30503 _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 . 'Human immunodeficiency virus 1' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . env . 30503 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 30503 _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' . 'fused to C-terminus of the trpLE' 511693 . . BL21 . . plasmid . . 'pMM - LR6' . . . 30503 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30503 _Sample.ID 1 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '15N, 2H Envelope glycoprotein gp160, 50 mM DMPC, 100 mM DHPC, 90% H2O/10% D2O' _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 DMPC 'natural abundance' . . . . . . 50 . . mM . . . . 30503 1 2 DHPC 'natural abundance' . . . . . . 100 . . mM . . . . 30503 1 3 'Envelope glycoprotein gp160' '15N, 2H' . . 1 $entity_1 . . . . . . . . . . 30503 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30503 _Sample.ID 2 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '15N, 2H, 13C Envelope glycoprotein gp160, 50 mM DMPC, 100 mM DHPC, 90% H2O/10% D2O' _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 DMPC 'natural abundance' . . . . . . 50 . . mM . . . . 30503 2 2 DHPC 'natural abundance' . . . . . . 100 . . mM . . . . 30503 2 3 'Envelope glycoprotein gp160' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . . . . . . . . . 30503 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30503 _Sample.ID 3 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '15N, 13C Envelope glycoprotein gp160, 50 mM [U-99% 2H] DMPC, 100 mM [U-99% 2H] DHPC, 90% H2O/10% D2O' _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 DMPC '[U-99% 2H]' . . . . . . 50 . . mM . . . . 30503 3 2 DHPC '[U-99% 2H]' . . . . . . 100 . . mM . . . . 30503 3 3 'Envelope glycoprotein gp160' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . . . . . . . . . 30503 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30503 _Sample.ID 4 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '15N, 2H mixed with 13C(15%) Envelope glycoprotein gp160, 50 mM [U-99% 2H] DMPC, 100 mM [U-99% 2H] DHPC, 90% H2O/10% D2O' _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 DMPC '[U-99% 2H]' . . . . . . 50 . . mM . . . . 30503 4 2 DHPC '[U-99% 2H]' . . . . . . 100 . . mM . . . . 30503 4 3 'Envelope glycoprotein gp160' '15N, 2H mixed with 13C(15%)' . . 1 $entity_1 . . . . . . . . . . 30503 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30503 _Sample.ID 5 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '15N, 2H mixed with 13C Envelope glycoprotein gp160, 50 mM [U-99% 2H] DMPC, 100 mM [U-99% 2H] DHPC, 90% H2O/10% D2O' _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 DMPC '[U-99% 2H]' . . . . . . 50 . . mM . . . . 30503 5 2 DHPC '[U-99% 2H]' . . . . . . 100 . . mM . . . . 30503 5 3 'Envelope glycoprotein gp160' '15N, 2H mixed with 13C' . . 1 $entity_1 . . . . . . . . . . 30503 5 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 30503 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 20 . mM 30503 1 pH 6.7 . pH 30503 1 pressure 1 . atm 30503 1 temperature 308 . K 30503 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30503 _Software.ID 1 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 30503 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30503 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30503 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.48 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30503 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30503 2 . 'structure calculation' 30503 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30503 _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' . . 30503 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30503 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30503 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30503 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30503 4 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 30503 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30503 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30503 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _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 30503 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . 800 . . . 30503 1 2 NMR_spectrometer_2 Bruker AvanceIII . 900 . . . 30503 1 3 NMR_spectrometer_3 Bruker AvanceII . 600 . . . 30503 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 30503 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N Trosy HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30503 1 2 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30503 1 3 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30503 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30503 1 5 '3D 1H-15N NOESY tr-HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30503 1 6 '3D Jch Modulated 1H-15N NOESY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30503 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30503 1 8 '3D 1H-15N NOESY tr-HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30503 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30503 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 30503 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 30503 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30503 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30503 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 30503 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '2D 1H-15N Trosy HSQC' . . . 30503 1 2 '3D HNCA' . . . 30503 1 3 '3D HN(CO)CA' . . . 30503 1 4 '3D HNCO' . . . 30503 1 5 '3D 1H-15N NOESY tr-HSQC' . . . 30503 1 6 '3D Jch Modulated 1H-15N NOESY' . . . 30503 1 7 '3D 1H-13C NOESY' . . . 30503 1 8 '3D 1H-15N NOESY tr-HSQC' . . . 30503 1 9 '3D 1H-13C NOESY' . . . 30503 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 2 2 LEU H H 1 8.51 0.0022 . 1 . . . . A 661 LEU H . 30503 1 2 . 1 1 2 2 LEU C C 13 176.67 0.0300 . 1 . . . . A 661 LEU C . 30503 1 3 . 1 1 2 2 LEU CA C 13 54.99 0.0500 . 1 . . . . A 661 LEU CA . 30503 1 4 . 1 1 2 2 LEU N N 15 122.17 0.0200 . 1 . . . . A 661 LEU N . 30503 1 5 . 1 1 3 3 GLU H H 1 8.45 0.0022 . 1 . . . . A 662 GLU H . 30503 1 6 . 1 1 3 3 GLU C C 13 176.55 0.0300 . 1 . . . . A 662 GLU C . 30503 1 7 . 1 1 3 3 GLU N N 15 122.43 0.0200 . 1 . . . . A 662 GLU N . 30503 1 8 . 1 1 4 4 LEU H H 1 8.24 0.0022 . 1 . . . . A 663 LEU H . 30503 1 9 . 1 1 4 4 LEU C C 13 177.54 0.0300 . 1 . . . . A 663 LEU C . 30503 1 10 . 1 1 4 4 LEU CA C 13 56.02 0.0500 . 1 . . . . A 663 LEU CA . 30503 1 11 . 1 1 4 4 LEU N N 15 122.75 0.0200 . 1 . . . . A 663 LEU N . 30503 1 12 . 1 1 5 5 ASP H H 1 8.39 0.0022 . 1 . . . . A 664 ASP H . 30503 1 13 . 1 1 5 5 ASP C C 13 176.16 0.0300 . 1 . . . . A 664 ASP C . 30503 1 14 . 1 1 5 5 ASP CA C 13 55.09 0.0500 . 1 . . . . A 664 ASP CA . 30503 1 15 . 1 1 5 5 ASP N N 15 118.12 0.0200 . 1 . . . . A 664 ASP N . 30503 1 16 . 1 1 6 6 LYS H H 1 7.82 0.0022 . 1 . . . . A 665 LYS H . 30503 1 17 . 1 1 6 6 LYS C C 13 177.61 0.0300 . 1 . . . . A 665 LYS C . 30503 1 18 . 1 1 6 6 LYS CA C 13 57.30 0.0500 . 1 . . . . A 665 LYS CA . 30503 1 19 . 1 1 6 6 LYS N N 15 120.10 0.0200 . 1 . . . . A 665 LYS N . 30503 1 20 . 1 1 7 7 TRP H H 1 7.72 0.0022 . 1 . . . . A 666 TRP H . 30503 1 21 . 1 1 7 7 TRP CA C 13 58.16 0.0500 . 1 . . . . A 666 TRP CA . 30503 1 22 . 1 1 7 7 TRP N N 15 119.99 0.0200 . 1 . . . . A 666 TRP N . 30503 1 23 . 1 1 8 8 ALA H H 1 7.85 0.0022 . 1 . . . . A 667 ALA H . 30503 1 24 . 1 1 8 8 ALA C C 13 179.05 0.0300 . 1 . . . . A 667 ALA C . 30503 1 25 . 1 1 8 8 ALA CA C 13 54.13 0.0500 . 1 . . . . A 667 ALA CA . 30503 1 26 . 1 1 8 8 ALA N N 15 120.98 0.0200 . 1 . . . . A 667 ALA N . 30503 1 27 . 1 1 9 9 SER H H 1 7.81 0.0022 . 1 . . . . A 668 SER H . 30503 1 28 . 1 1 9 9 SER C C 13 175.75 0.0300 . 1 . . . . A 668 SER C . 30503 1 29 . 1 1 9 9 SER CA C 13 60.17 0.0500 . 1 . . . . A 668 SER CA . 30503 1 30 . 1 1 9 9 SER N N 15 112.49 0.0200 . 1 . . . . A 668 SER N . 30503 1 31 . 1 1 10 10 LEU H H 1 7.62 0.0022 . 1 . . . . A 669 LEU H . 30503 1 32 . 1 1 10 10 LEU C C 13 177.46 0.0300 . 1 . . . . A 669 LEU C . 30503 1 33 . 1 1 10 10 LEU CA C 13 56.78 0.0500 . 1 . . . . A 669 LEU CA . 30503 1 34 . 1 1 10 10 LEU N N 15 122.15 0.0200 . 1 . . . . A 669 LEU N . 30503 1 35 . 1 1 11 11 TRP H H 1 7.51 0.0022 . 1 . . . . A 670 TRP H . 30503 1 36 . 1 1 11 11 TRP C C 13 176.96 0.0300 . 1 . . . . A 670 TRP C . 30503 1 37 . 1 1 11 11 TRP CA C 13 57.86 0.0500 . 1 . . . . A 670 TRP CA . 30503 1 38 . 1 1 11 11 TRP N N 15 116.59 0.0200 . 1 . . . . A 670 TRP N . 30503 1 39 . 1 1 12 12 ASN H H 1 7.84 0.0022 . 1 . . . . A 671 ASN H . 30503 1 40 . 1 1 12 12 ASN C C 13 177.42 0.0300 . 1 . . . . A 671 ASN C . 30503 1 41 . 1 1 12 12 ASN CA C 13 54.15 0.0500 . 1 . . . . A 671 ASN CA . 30503 1 42 . 1 1 12 12 ASN N N 15 116.53 0.0200 . 1 . . . . A 671 ASN N . 30503 1 43 . 1 1 13 13 TRP H H 1 7.51 0.0022 . 1 . . . . A 672 TRP H . 30503 1 44 . 1 1 13 13 TRP C C 13 174.66 0.0300 . 1 . . . . A 672 TRP C . 30503 1 45 . 1 1 13 13 TRP CA C 13 57.30 0.0500 . 1 . . . . A 672 TRP CA . 30503 1 46 . 1 1 13 13 TRP N N 15 117.78 0.0200 . 1 . . . . A 672 TRP N . 30503 1 47 . 1 1 14 14 PHE H H 1 7.69 0.0022 . 1 . . . . A 673 PHE H . 30503 1 48 . 1 1 14 14 PHE C C 13 175.54 0.0300 . 1 . . . . A 673 PHE C . 30503 1 49 . 1 1 14 14 PHE CA C 13 52.97 0.0500 . 1 . . . . A 673 PHE CA . 30503 1 50 . 1 1 14 14 PHE N N 15 119.65 0.0200 . 1 . . . . A 673 PHE N . 30503 1 51 . 1 1 15 15 ASP C C 13 179.38 0.0300 . 1 . . . . A 674 ASP C . 30503 1 52 . 1 1 15 15 ASP CA C 13 58.51 0.0500 . 1 . . . . A 674 ASP CA . 30503 1 53 . 1 1 16 16 ILE H H 1 7.92 0.0022 . 1 . . . . A 675 ILE H . 30503 1 54 . 1 1 16 16 ILE C C 13 176.43 0.0300 . 1 . . . . A 675 ILE C . 30503 1 55 . 1 1 16 16 ILE CA C 13 65.19 0.0500 . 1 . . . . A 675 ILE CA . 30503 1 56 . 1 1 16 16 ILE N N 15 119.81 0.0200 . 1 . . . . A 675 ILE N . 30503 1 57 . 1 1 17 17 THR H H 1 8.05 0.0022 . 1 . . . . A 676 THR H . 30503 1 58 . 1 1 17 17 THR C C 13 177.08 0.0300 . 1 . . . . A 676 THR C . 30503 1 59 . 1 1 17 17 THR CA C 13 65.11 0.0500 . 1 . . . . A 676 THR CA . 30503 1 60 . 1 1 17 17 THR N N 15 115.18 0.0200 . 1 . . . . A 676 THR N . 30503 1 61 . 1 1 18 18 ASN H H 1 8.11 0.0022 . 1 . . . . A 677 ASN H . 30503 1 62 . 1 1 18 18 ASN C C 13 177.62 0.0300 . 1 . . . . A 677 ASN C . 30503 1 63 . 1 1 18 18 ASN CA C 13 59.97 0.0500 . 1 . . . . A 677 ASN CA . 30503 1 64 . 1 1 18 18 ASN N N 15 122.09 0.0200 . 1 . . . . A 677 ASN N . 30503 1 65 . 1 1 19 19 TRP H H 1 7.89 0.0022 . 1 . . . . A 678 TRP H . 30503 1 66 . 1 1 19 19 TRP C C 13 177.22 0.0300 . 1 . . . . A 678 TRP C . 30503 1 67 . 1 1 19 19 TRP CA C 13 63.50 0.0500 . 1 . . . . A 678 TRP CA . 30503 1 68 . 1 1 19 19 TRP N N 15 119.72 0.0200 . 1 . . . . A 678 TRP N . 30503 1 69 . 1 1 20 20 LEU H H 1 7.83 0.0022 . 1 . . . . A 679 LEU H . 30503 1 70 . 1 1 20 20 LEU C C 13 177.62 0.0300 . 1 . . . . A 679 LEU C . 30503 1 71 . 1 1 20 20 LEU CA C 13 61.51 0.0500 . 1 . . . . A 679 LEU CA . 30503 1 72 . 1 1 20 20 LEU N N 15 120.42 0.0200 . 1 . . . . A 679 LEU N . 30503 1 73 . 1 1 21 21 TRP H H 1 7.80 0.0022 . 1 . . . . A 680 TRP H . 30503 1 74 . 1 1 21 21 TRP N N 15 120.43 0.0200 . 1 . . . . A 680 TRP N . 30503 1 75 . 1 1 22 22 TYR H H 1 7.56 0.0022 . 1 . . . . A 681 TYR H . 30503 1 76 . 1 1 22 22 TYR N N 15 115.69 0.0200 . 1 . . . . A 681 TYR N . 30503 1 77 . 1 1 23 23 ILE H H 1 8.07 0.0022 . 1 . . . . A 682 ILE H . 30503 1 78 . 1 1 23 23 ILE C C 13 177.64 0.0300 . 1 . . . . A 682 ILE C . 30503 1 79 . 1 1 23 23 ILE CA C 13 64.53 0.0500 . 1 . . . . A 682 ILE CA . 30503 1 80 . 1 1 23 23 ILE N N 15 118.21 0.0200 . 1 . . . . A 682 ILE N . 30503 1 81 . 1 1 24 24 ARG H H 1 8.08 0.0022 . 1 . . . . A 683 ARG H . 30503 1 82 . 1 1 24 24 ARG CA C 13 59.52 0.0500 . 1 . . . . A 683 ARG CA . 30503 1 83 . 1 1 24 24 ARG N N 15 119.89 0.0200 . 1 . . . . A 683 ARG N . 30503 1 84 . 1 1 25 25 ILE H H 1 7.66 0.0022 . 1 . . . . A 684 ILE H . 30503 1 85 . 1 1 25 25 ILE CA C 13 62.39 0.0500 . 1 . . . . A 684 ILE CA . 30503 1 86 . 1 1 25 25 ILE N N 15 117.13 0.0200 . 1 . . . . A 684 ILE N . 30503 1 87 . 1 1 26 26 PHE H H 1 8.19 0.0022 . 1 . . . . A 685 PHE H . 30503 1 88 . 1 1 26 26 PHE CA C 13 61.16 0.0500 . 1 . . . . A 685 PHE CA . 30503 1 89 . 1 1 26 26 PHE N N 15 120.36 0.0200 . 1 . . . . A 685 PHE N . 30503 1 90 . 1 1 27 27 ILE H H 1 8.35 0.0022 . 1 . . . . A 686 ILE H . 30503 1 91 . 1 1 27 27 ILE C C 13 177.62 0.0300 . 1 . . . . A 686 ILE C . 30503 1 92 . 1 1 27 27 ILE CA C 13 64.38 0.0500 . 1 . . . . A 686 ILE CA . 30503 1 93 . 1 1 27 27 ILE N N 15 118.16 0.0200 . 1 . . . . A 686 ILE N . 30503 1 94 . 1 1 28 28 ILE H H 1 8.01 0.0022 . 1 . . . . A 687 ILE H . 30503 1 95 . 1 1 28 28 ILE C C 13 178.02 0.0300 . 1 . . . . A 687 ILE C . 30503 1 96 . 1 1 28 28 ILE CA C 13 64.96 0.0500 . 1 . . . . A 687 ILE CA . 30503 1 97 . 1 1 28 28 ILE N N 15 120.23 0.0200 . 1 . . . . A 687 ILE N . 30503 1 98 . 1 1 29 29 ILE H H 1 8.43 0.0022 . 1 . . . . A 688 ILE H . 30503 1 99 . 1 1 29 29 ILE C C 13 177.03 0.0300 . 1 . . . . A 688 ILE C . 30503 1 100 . 1 1 29 29 ILE CA C 13 65.49 0.0500 . 1 . . . . A 688 ILE CA . 30503 1 101 . 1 1 29 29 ILE N N 15 122.18 0.0200 . 1 . . . . A 688 ILE N . 30503 1 102 . 1 1 30 30 VAL H H 1 8.34 0.0022 . 1 . . . . A 689 VAL H . 30503 1 103 . 1 1 30 30 VAL C C 13 177.26 0.0300 . 1 . . . . A 689 VAL C . 30503 1 104 . 1 1 30 30 VAL CA C 13 66.75 0.0500 . 1 . . . . A 689 VAL CA . 30503 1 105 . 1 1 30 30 VAL N N 15 118.60 0.0200 . 1 . . . . A 689 VAL N . 30503 1 106 . 1 1 31 31 GLY H H 1 8.80 0.0022 . 1 . . . . A 690 GLY H . 30503 1 107 . 1 1 31 31 GLY C C 13 175.12 0.0300 . 1 . . . . A 690 GLY C . 30503 1 108 . 1 1 31 31 GLY CA C 13 46.80 0.0500 . 1 . . . . A 690 GLY CA . 30503 1 109 . 1 1 31 31 GLY N N 15 106.71 0.0200 . 1 . . . . A 690 GLY N . 30503 1 110 . 1 1 32 32 SER H H 1 8.06 0.0022 . 1 . . . . A 691 SER H . 30503 1 111 . 1 1 32 32 SER C C 13 175.26 0.0300 . 1 . . . . A 691 SER C . 30503 1 112 . 1 1 32 32 SER CA C 13 62.94 0.0500 . 1 . . . . A 691 SER CA . 30503 1 113 . 1 1 32 32 SER N N 15 118.23 0.0200 . 1 . . . . A 691 SER N . 30503 1 114 . 1 1 33 33 LEU H H 1 7.86 0.0022 . 1 . . . . A 692 LEU H . 30503 1 115 . 1 1 33 33 LEU CA C 13 57.82 0.0500 . 1 . . . . A 692 LEU CA . 30503 1 116 . 1 1 33 33 LEU N N 15 121.90 0.0200 . 1 . . . . A 692 LEU N . 30503 1 117 . 1 1 34 34 ILE H H 1 8.12 0.0022 . 1 . . . . A 693 ILE H . 30503 1 118 . 1 1 34 34 ILE CA C 13 64.24 0.0500 . 1 . . . . A 693 ILE CA . 30503 1 119 . 1 1 34 34 ILE N N 15 118.76 0.0200 . 1 . . . . A 693 ILE N . 30503 1 120 . 1 1 35 35 GLY H H 1 8.53 0.0022 . 1 . . . . A 694 GLY H . 30503 1 121 . 1 1 35 35 GLY C C 13 174.81 0.0300 . 1 . . . . A 694 GLY C . 30503 1 122 . 1 1 35 35 GLY CA C 13 47.25 0.0500 . 1 . . . . A 694 GLY CA . 30503 1 123 . 1 1 35 35 GLY N N 15 107.14 0.0200 . 1 . . . . A 694 GLY N . 30503 1 124 . 1 1 36 36 LEU H H 1 8.40 0.0022 . 1 . . . . A 695 LEU H . 30503 1 125 . 1 1 36 36 LEU C C 13 177.94 0.0300 . 1 . . . . A 695 LEU C . 30503 1 126 . 1 1 36 36 LEU CA C 13 57.38 0.0500 . 1 . . . . A 695 LEU CA . 30503 1 127 . 1 1 36 36 LEU N N 15 121.23 0.0200 . 1 . . . . A 695 LEU N . 30503 1 128 . 1 1 37 37 ARG H H 1 7.96 0.0022 . 1 . . . . A 696 ARG H . 30503 1 129 . 1 1 37 37 ARG C C 13 178.76 0.0300 . 1 . . . . A 696 ARG C . 30503 1 130 . 1 1 37 37 ARG CA C 13 58.54 0.0500 . 1 . . . . A 696 ARG CA . 30503 1 131 . 1 1 37 37 ARG N N 15 119.05 0.0200 . 1 . . . . A 696 ARG N . 30503 1 132 . 1 1 38 38 ILE H H 1 8.17 0.0022 . 1 . . . . A 697 ILE H . 30503 1 133 . 1 1 38 38 ILE C C 13 177.19 0.0300 . 1 . . . . A 697 ILE C . 30503 1 134 . 1 1 38 38 ILE CA C 13 65.04 0.0500 . 1 . . . . A 697 ILE CA . 30503 1 135 . 1 1 38 38 ILE N N 15 120.35 0.0200 . 1 . . . . A 697 ILE N . 30503 1 136 . 1 1 39 39 VAL H H 1 8.23 0.0022 . 1 . . . . A 698 VAL H . 30503 1 137 . 1 1 39 39 VAL C C 13 177.52 0.0300 . 1 . . . . A 698 VAL C . 30503 1 138 . 1 1 39 39 VAL CA C 13 66.98 0.0500 . 1 . . . . A 698 VAL CA . 30503 1 139 . 1 1 39 39 VAL N N 15 120.08 0.0200 . 1 . . . . A 698 VAL N . 30503 1 140 . 1 1 40 40 PHE H H 1 8.40 0.0022 . 1 . . . . A 699 PHE H . 30503 1 141 . 1 1 40 40 PHE C C 13 177.91 0.0300 . 1 . . . . A 699 PHE C . 30503 1 142 . 1 1 40 40 PHE CA C 13 61.31 0.0500 . 1 . . . . A 699 PHE CA . 30503 1 143 . 1 1 40 40 PHE N N 15 117.63 0.0200 . 1 . . . . A 699 PHE N . 30503 1 144 . 1 1 41 41 ALA H H 1 8.08 0.0022 . 1 . . . . A 700 ALA H . 30503 1 145 . 1 1 41 41 ALA C C 13 180.29 0.0300 . 1 . . . . A 700 ALA C . 30503 1 146 . 1 1 41 41 ALA CA C 13 54.61 0.0500 . 1 . . . . A 700 ALA CA . 30503 1 147 . 1 1 41 41 ALA N N 15 123.21 0.0200 . 1 . . . . A 700 ALA N . 30503 1 148 . 1 1 42 42 VAL H H 1 8.28 0.0022 . 1 . . . . A 701 VAL H . 30503 1 149 . 1 1 42 42 VAL C C 13 177.59 0.0300 . 1 . . . . A 701 VAL C . 30503 1 150 . 1 1 42 42 VAL CA C 13 66.27 0.0500 . 1 . . . . A 701 VAL CA . 30503 1 151 . 1 1 42 42 VAL N N 15 118.50 0.0200 . 1 . . . . A 701 VAL N . 30503 1 152 . 1 1 43 43 LEU H H 1 8.28 0.0022 . 1 . . . . A 702 LEU H . 30503 1 153 . 1 1 43 43 LEU C C 13 178.66 0.0300 . 1 . . . . A 702 LEU C . 30503 1 154 . 1 1 43 43 LEU CA C 13 57.38 0.0500 . 1 . . . . A 702 LEU CA . 30503 1 155 . 1 1 43 43 LEU N N 15 119.03 0.0200 . 1 . . . . A 702 LEU N . 30503 1 156 . 1 1 44 44 SER H H 1 7.90 0.0022 . 1 . . . . A 703 SER H . 30503 1 157 . 1 1 44 44 SER C C 13 176.08 0.0300 . 1 . . . . A 703 SER C . 30503 1 158 . 1 1 44 44 SER CA C 13 61.06 0.0500 . 1 . . . . A 703 SER CA . 30503 1 159 . 1 1 44 44 SER N N 15 113.65 0.0200 . 1 . . . . A 703 SER N . 30503 1 160 . 1 1 45 45 LEU H H 1 7.57 0.0022 . 1 . . . . A 704 LEU H . 30503 1 161 . 1 1 45 45 LEU C C 13 178.53 0.0300 . 1 . . . . A 704 LEU C . 30503 1 162 . 1 1 45 45 LEU CA C 13 56.98 0.0500 . 1 . . . . A 704 LEU CA . 30503 1 163 . 1 1 45 45 LEU N N 15 121.72 0.0200 . 1 . . . . A 704 LEU N . 30503 1 164 . 1 1 46 46 VAL H H 1 7.86 0.0022 . 1 . . . . A 705 VAL H . 30503 1 165 . 1 1 46 46 VAL C C 13 176.60 0.0300 . 1 . . . . A 705 VAL C . 30503 1 166 . 1 1 46 46 VAL CA C 13 64.53 0.0500 . 1 . . . . A 705 VAL CA . 30503 1 167 . 1 1 46 46 VAL N N 15 116.27 0.0200 . 1 . . . . A 705 VAL N . 30503 1 168 . 1 1 47 47 ASN H H 1 7.80 0.0022 . 1 . . . . A 706 ASN H . 30503 1 169 . 1 1 47 47 ASN C C 13 175.49 0.0300 . 1 . . . . A 706 ASN C . 30503 1 170 . 1 1 47 47 ASN CA C 13 54.06 0.0500 . 1 . . . . A 706 ASN CA . 30503 1 171 . 1 1 47 47 ASN N N 15 117.02 0.0200 . 1 . . . . A 706 ASN N . 30503 1 172 . 1 1 48 48 ARG H H 1 7.60 0.0022 . 1 . . . . A 707 ARG H . 30503 1 173 . 1 1 48 48 ARG C C 13 176.55 0.0300 . 1 . . . . A 707 ARG C . 30503 1 174 . 1 1 48 48 ARG CA C 13 56.30 0.0500 . 1 . . . . A 707 ARG CA . 30503 1 175 . 1 1 48 48 ARG N N 15 118.75 0.0200 . 1 . . . . A 707 ARG N . 30503 1 176 . 1 1 49 49 VAL H H 1 7.67 0.0022 . 1 . . . . A 708 VAL H . 30503 1 177 . 1 1 49 49 VAL C C 13 174.97 0.0300 . 1 . . . . A 708 VAL C . 30503 1 178 . 1 1 49 49 VAL CA C 13 61.96 0.0500 . 1 . . . . A 708 VAL CA . 30503 1 179 . 1 1 49 49 VAL N N 15 117.75 0.0200 . 1 . . . . A 708 VAL N . 30503 1 180 . 1 1 50 50 ARG H H 1 7.50 0.0022 . 1 . . . . A 709 ARG H . 30503 1 181 . 1 1 50 50 ARG C C 13 176.73 0.0300 . 1 . . . . A 709 ARG C . 30503 1 182 . 1 1 50 50 ARG CA C 13 56.62 0.0500 . 1 . . . . A 709 ARG CA . 30503 1 183 . 1 1 50 50 ARG N N 15 103.83 0.0200 . 1 . . . . A 709 ARG N . 30503 1 184 . 1 1 51 51 GLN H H 1 7.95 0.0022 . 1 . . . . A 710 GLN H . 30503 1 185 . 1 1 51 51 GLN CA C 13 57.73 0.0500 . 1 . . . . A 710 GLN CA . 30503 1 186 . 1 1 51 51 GLN N N 15 121.89 0.0200 . 1 . . . . A 710 GLN N . 30503 1 stop_ save_