data_30678 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30678 _Entry.Title ; Structure of the HIV-1 gp41 transmembrane domain and cytoplasmic tail (LLP2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-10-03 _Entry.Accession_date 2019-10-03 _Entry.Last_release_date 2019-10-09 _Entry.Original_release_date 2019-10-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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' 30678 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 A. Piai A. . . . 30678 2 Q. Fu Q. . . . 30678 3 Y. Cai Y. . . . 30678 4 F. Ghantous F. . . . 30678 5 T. Xiao T. . . . 30678 6 M. Shaik M. M. . . 30678 7 H. Peng H. . . . 30678 8 S. Rits-Volloch S. . . . 30678 9 Z. Liu Z. . . . 30678 10 W. Chen W. . . . 30678 11 M. Seaman M. S. . . 30678 12 B. Chen B. . . . 30678 13 J. Chou J. J. . . 30678 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cytoplasmic tail' . 30678 'Lipid bilayer' . 30678 'MEMBRANE PROTEIN' . 30678 'Transmembrane domain' . 30678 'Viral protein' . 30678 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30678 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 262 30678 '15N chemical shifts' 99 30678 '1H chemical shifts' 99 30678 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 . . 2020-05-05 . original BMRB . 30678 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6UJU . 30678 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30678 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1038/s41467-020-16165-0 _Citation.Full_citation . _Citation.Title ; Structural basis of transmembrane coupling of the HIV-1 envelope glycoprotein ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 A. Piai A. . . . 30678 1 2 Q. Fu Q. . . . 30678 1 3 Y. Cai Y. . . . 30678 1 4 F. Ghantous F. . . . 30678 1 5 T. Xiao T. . . . 30678 1 6 M. Shaik M. M. . . 30678 1 7 H. Peng H. . . . 30678 1 8 S. Rits-Volloch S. . . . 30678 1 9 Z. Liu Z. . . . 30678 1 10 W. Chen W. . . . 30678 1 11 M. Seaman M. S. . . 30678 1 12 B. Chen B. . . . 30678 1 13 J. Chou J. J. . . 30678 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30678 _Assembly.ID 1 _Assembly.Name 'Envelope glycoprotein GP41' _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 . . . . . . 30678 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30678 1 3 'entity_1, 3' 1 $entity_1 C C yes . . . . . . 30678 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30678 _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 ; NWLWYIRIFIIIVGSLIGLR IVFAVLSLVNRVRQGYSPLS FQTHLPTPRGPDRPEGIEEE GGERDRDRSIRLVNGSLALI WDDLRSLSLFSYHRLRDLLL IVTRIVELLGRR ; _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 112 _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 C764S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13039.172 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Env polyprotein' common 30678 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 677 ASN . 30678 1 2 678 TRP . 30678 1 3 679 LEU . 30678 1 4 680 TRP . 30678 1 5 681 TYR . 30678 1 6 682 ILE . 30678 1 7 683 ARG . 30678 1 8 684 ILE . 30678 1 9 685 PHE . 30678 1 10 686 ILE . 30678 1 11 687 ILE . 30678 1 12 688 ILE . 30678 1 13 689 VAL . 30678 1 14 690 GLY . 30678 1 15 691 SER . 30678 1 16 692 LEU . 30678 1 17 693 ILE . 30678 1 18 694 GLY . 30678 1 19 695 LEU . 30678 1 20 696 ARG . 30678 1 21 697 ILE . 30678 1 22 698 VAL . 30678 1 23 699 PHE . 30678 1 24 700 ALA . 30678 1 25 701 VAL . 30678 1 26 702 LEU . 30678 1 27 703 SER . 30678 1 28 704 LEU . 30678 1 29 705 VAL . 30678 1 30 706 ASN . 30678 1 31 707 ARG . 30678 1 32 708 VAL . 30678 1 33 709 ARG . 30678 1 34 710 GLN . 30678 1 35 711 GLY . 30678 1 36 712 TYR . 30678 1 37 713 SER . 30678 1 38 714 PRO . 30678 1 39 715 LEU . 30678 1 40 716 SER . 30678 1 41 717 PHE . 30678 1 42 718 GLN . 30678 1 43 719 THR . 30678 1 44 720 HIS . 30678 1 45 721 LEU . 30678 1 46 722 PRO . 30678 1 47 723 THR . 30678 1 48 724 PRO . 30678 1 49 725 ARG . 30678 1 50 726 GLY . 30678 1 51 727 PRO . 30678 1 52 728 ASP . 30678 1 53 729 ARG . 30678 1 54 730 PRO . 30678 1 55 731 GLU . 30678 1 56 732 GLY . 30678 1 57 733 ILE . 30678 1 58 734 GLU . 30678 1 59 735 GLU . 30678 1 60 736 GLU . 30678 1 61 737 GLY . 30678 1 62 738 GLY . 30678 1 63 739 GLU . 30678 1 64 740 ARG . 30678 1 65 741 ASP . 30678 1 66 742 ARG . 30678 1 67 743 ASP . 30678 1 68 744 ARG . 30678 1 69 745 SER . 30678 1 70 746 ILE . 30678 1 71 747 ARG . 30678 1 72 748 LEU . 30678 1 73 749 VAL . 30678 1 74 750 ASN . 30678 1 75 751 GLY . 30678 1 76 752 SER . 30678 1 77 753 LEU . 30678 1 78 754 ALA . 30678 1 79 755 LEU . 30678 1 80 756 ILE . 30678 1 81 757 TRP . 30678 1 82 758 ASP . 30678 1 83 759 ASP . 30678 1 84 760 LEU . 30678 1 85 761 ARG . 30678 1 86 762 SER . 30678 1 87 763 LEU . 30678 1 88 764 SER . 30678 1 89 765 LEU . 30678 1 90 766 PHE . 30678 1 91 767 SER . 30678 1 92 768 TYR . 30678 1 93 769 HIS . 30678 1 94 770 ARG . 30678 1 95 771 LEU . 30678 1 96 772 ARG . 30678 1 97 773 ASP . 30678 1 98 774 LEU . 30678 1 99 775 LEU . 30678 1 100 776 LEU . 30678 1 101 777 ILE . 30678 1 102 778 VAL . 30678 1 103 779 THR . 30678 1 104 780 ARG . 30678 1 105 781 ILE . 30678 1 106 782 VAL . 30678 1 107 783 GLU . 30678 1 108 784 LEU . 30678 1 109 785 LEU . 30678 1 110 786 GLY . 30678 1 111 787 ARG . 30678 1 112 788 ARG . 30678 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 30678 1 . TRP 2 2 30678 1 . LEU 3 3 30678 1 . TRP 4 4 30678 1 . TYR 5 5 30678 1 . ILE 6 6 30678 1 . ARG 7 7 30678 1 . ILE 8 8 30678 1 . PHE 9 9 30678 1 . ILE 10 10 30678 1 . ILE 11 11 30678 1 . ILE 12 12 30678 1 . VAL 13 13 30678 1 . GLY 14 14 30678 1 . SER 15 15 30678 1 . LEU 16 16 30678 1 . ILE 17 17 30678 1 . GLY 18 18 30678 1 . LEU 19 19 30678 1 . ARG 20 20 30678 1 . ILE 21 21 30678 1 . VAL 22 22 30678 1 . PHE 23 23 30678 1 . ALA 24 24 30678 1 . VAL 25 25 30678 1 . LEU 26 26 30678 1 . SER 27 27 30678 1 . LEU 28 28 30678 1 . VAL 29 29 30678 1 . ASN 30 30 30678 1 . ARG 31 31 30678 1 . VAL 32 32 30678 1 . ARG 33 33 30678 1 . GLN 34 34 30678 1 . GLY 35 35 30678 1 . TYR 36 36 30678 1 . SER 37 37 30678 1 . PRO 38 38 30678 1 . LEU 39 39 30678 1 . SER 40 40 30678 1 . PHE 41 41 30678 1 . GLN 42 42 30678 1 . THR 43 43 30678 1 . HIS 44 44 30678 1 . LEU 45 45 30678 1 . PRO 46 46 30678 1 . THR 47 47 30678 1 . PRO 48 48 30678 1 . ARG 49 49 30678 1 . GLY 50 50 30678 1 . PRO 51 51 30678 1 . ASP 52 52 30678 1 . ARG 53 53 30678 1 . PRO 54 54 30678 1 . GLU 55 55 30678 1 . GLY 56 56 30678 1 . ILE 57 57 30678 1 . GLU 58 58 30678 1 . GLU 59 59 30678 1 . GLU 60 60 30678 1 . GLY 61 61 30678 1 . GLY 62 62 30678 1 . GLU 63 63 30678 1 . ARG 64 64 30678 1 . ASP 65 65 30678 1 . ARG 66 66 30678 1 . ASP 67 67 30678 1 . ARG 68 68 30678 1 . SER 69 69 30678 1 . ILE 70 70 30678 1 . ARG 71 71 30678 1 . LEU 72 72 30678 1 . VAL 73 73 30678 1 . ASN 74 74 30678 1 . GLY 75 75 30678 1 . SER 76 76 30678 1 . LEU 77 77 30678 1 . ALA 78 78 30678 1 . LEU 79 79 30678 1 . ILE 80 80 30678 1 . TRP 81 81 30678 1 . ASP 82 82 30678 1 . ASP 83 83 30678 1 . LEU 84 84 30678 1 . ARG 85 85 30678 1 . SER 86 86 30678 1 . LEU 87 87 30678 1 . SER 88 88 30678 1 . LEU 89 89 30678 1 . PHE 90 90 30678 1 . SER 91 91 30678 1 . TYR 92 92 30678 1 . HIS 93 93 30678 1 . ARG 94 94 30678 1 . LEU 95 95 30678 1 . ARG 96 96 30678 1 . ASP 97 97 30678 1 . LEU 98 98 30678 1 . LEU 99 99 30678 1 . LEU 100 100 30678 1 . ILE 101 101 30678 1 . VAL 102 102 30678 1 . THR 103 103 30678 1 . ARG 104 104 30678 1 . ILE 105 105 30678 1 . VAL 106 106 30678 1 . GLU 107 107 30678 1 . LEU 108 108 30678 1 . LEU 109 109 30678 1 . GLY 110 110 30678 1 . ARG 111 111 30678 1 . ARG 112 112 30678 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 30678 _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 'Isolate 92UG024.2' . . . . . . . . . . env . 30678 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 30678 _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) . . Plasmid . . pMM-LR6 . . . 30678 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30678 _Sample.ID 1 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.7 mM [U-13C; U-15N; U-85% 2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 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 'HIV-1 gp41 TMD-CT(LLP2)' '[U-13C; U-15N; U-85% 2H]' . . 1 $entity_1 . . 0.7 . . mM . . . . 30678 1 2 MES 'natural abundance' . . . . . . 40 . . mM . . . . 30678 1 3 DMPC 'natural abundance' . . . . . . 40 . . mM . . . . 30678 1 4 DHPC 'natural abundance' . . . . . . 80 . . mM . . . . 30678 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30678 _Sample.ID 2 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.8 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 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 'HIV-1 gp41 TMD-CT(LLP2)' '[U-15N; U-2H]' . . 1 $entity_1 . . 0.8 . . mM . . . . 30678 2 2 MES 'natural abundance' . . . . . . 40 . . mM . . . . 30678 2 3 DMPC 'natural abundance' . . . . . . 40 . . mM . . . . 30678 2 4 DHPC 'natural abundance' . . . . . . 80 . . mM . . . . 30678 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30678 _Sample.ID 3 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '1.0 mM [U-13C; U-15N] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 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 'HIV-1 gp41 TMD-CT(LLP2)' '[U-13C; U-15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 30678 3 2 MES 'natural abundance' . . . . . . 40 . . mM . . . . 30678 3 3 DMPC 'natural abundance' . . . . . . 40 . . mM . . . . 30678 3 4 DHPC 'natural abundance' . . . . . . 80 . . mM . . . . 30678 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30678 _Sample.ID 4 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.5 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 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 'HIV-1 gp41 TMD-CT(LLP2)' '[U-15N; U-2H]' . . 1 $entity_1 . . 0.5 . . mM . . . . 30678 4 2 MES 'natural abundance' . . . . . . 40 . . mM . . . . 30678 4 3 DMPC 'natural abundance' . . . . . . 40 . . mM . . . . 30678 4 4 DHPC 'natural abundance' . . . . . . 80 . . mM . . . . 30678 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30678 _Sample.ID 5 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.5 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT (LLP2), 0.5 mM [U-13C] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 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 'HIV-1 gp41 TMD-CT(LLP2)' [U-13C] . . 1 $entity_1 . . 0.5 . . mM . . . . 30678 5 2 MES 'natural abundance' . . . . . . 40 . . mM . . . . 30678 5 3 DMPC 'natural abundance' . . . . . . 40 . . mM . . . . 30678 5 4 DHPC 'natural abundance' . . . . . . 80 . . mM . . . . 30678 5 5 'HIV-1 gp41 TMD-CT (LLP2)' '[U-15N; U-2H]' . . . . . . 0.5 . . mM . . . . 30678 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 30678 _Sample.ID 6 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.5 mM [U-15N; U-85% 2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 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 'HIV-1 gp41 TMD-CT(LLP2)' '[U-15N; U-85% 2H]' . . 1 $entity_1 . . 0.5 . . mM . . . . 30678 6 2 MES 'natural abundance' . . . . . . 40 . . mM . . . . 30678 6 3 DMPC 'natural abundance' . . . . . . 40 . . mM . . . . 30678 6 4 DHPC 'natural abundance' . . . . . . 80 . . mM . . . . 30678 6 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 30678 _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 pH 6.7 . pH 30678 1 pressure 1 . atm 30678 1 temperature 308 . K 30678 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30678 _Software.ID 1 _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' . . 30678 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30678 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30678 _Software.ID 2 _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' . . 30678 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30678 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30678 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30678 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30678 3 . 'peak picking' 30678 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30678 _Software.ID 4 _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.' . . 30678 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30678 4 . 'peak picking' 30678 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30678 _Software.ID 5 _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' . . 30678 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30678 5 . 'structure calculation' 30678 5 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 30678 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Equipped with a cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30678 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Equipped with a cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30678 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Equipped with a cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 30678 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Equipped with a cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30678 _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 'AVANCE III HD' . 600 . . . 30678 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 750 . . . 30678 1 3 NMR_spectrometer_3 Bruker 'AVANCE III' . 800 . . . 30678 1 4 NMR_spectrometer_4 Bruker 'AVANCE III' . 900 . . . 30678 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 30678 _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 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30678 1 2 '3D TROSY HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30678 1 3 '3D TROSY HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30678 1 4 '2D 1H-15N TROSY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30678 1 5 '3D TROSY HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30678 1 6 '3D TROSY HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30678 1 7 '3D TROSY HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30678 1 8 '2D 1H-15N TROSY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30678 1 9 '3D 15N-edited NOESY-TROSY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30678 1 10 '2D 1H-15N TROSY-HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30678 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30678 1 12 '3D 15N-edited NOESY-TROSY-HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30678 1 13 '3D 13C-edited NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30678 1 14 '2D 1H-15N TROSY-HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 30678 1 15 '3D 15N-edited NOESY-TROSY-HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 30678 1 16 '2D 1H-15N TROSY-HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 30678 1 17 '2D 1H-13C HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 30678 1 18 '3D 15N-edited NOESY-TROSY-HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . 30678 1 19 '2D 1H-15N TROSY-HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30678 1 20 '2D 1H-13C HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30678 1 21 '3D J(CH)-modulated NOESY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30678 1 22 '2D 1H-15N TROSY-HSQC' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30678 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 30678 _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 . . . . . 30678 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30678 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30678 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 30678 _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' . . . 30678 1 2 '3D TROSY HNCO' . . . 30678 1 3 '3D TROSY HNCA' . . . 30678 1 4 '2D 1H-15N TROSY-HSQC' . . . 30678 1 5 '3D TROSY HN(CA)CO' . . . 30678 1 6 '3D TROSY HN(CO)CA' . . . 30678 1 7 '3D TROSY HNCACB' . . . 30678 1 8 '2D 1H-15N TROSY-HSQC' . . . 30678 1 9 '3D 15N-edited NOESY-TROSY-HSQC' . . . 30678 1 10 '2D 1H-15N TROSY-HSQC' . . . 30678 1 11 '2D 1H-13C HSQC' . . . 30678 1 12 '3D 15N-edited NOESY-TROSY-HSQC' . . . 30678 1 13 '3D 13C-edited NOESY' . . . 30678 1 14 '2D 1H-15N TROSY-HSQC' . . . 30678 1 15 '3D 15N-edited NOESY-TROSY-HSQC' . . . 30678 1 16 '2D 1H-15N TROSY-HSQC' . . . 30678 1 17 '2D 1H-13C HSQC' . . . 30678 1 18 '3D 15N-edited NOESY-TROSY-HSQC' . . . 30678 1 19 '2D 1H-15N TROSY-HSQC' . . . 30678 1 20 '2D 1H-13C HSQC' . . . 30678 1 21 '3D J(CH)-modulated NOESY' . . . 30678 1 22 '2D 1H-15N TROSY-HSQC' . . . 30678 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 TRP C C 13 177.66 0.05 . 1 . . . . A 678 TRP C . 30678 1 2 . 1 . 1 2 2 TRP CA C 13 59.68 0.05 . 1 . . . . A 678 TRP CA . 30678 1 3 . 1 . 1 3 3 LEU H H 1 7.85 0.01 . 1 . . . . A 679 LEU H . 30678 1 4 . 1 . 1 3 3 LEU C C 13 178.84 0.05 . 1 . . . . A 679 LEU C . 30678 1 5 . 1 . 1 3 3 LEU CA C 13 57.29 0.05 . 1 . . . . A 679 LEU CA . 30678 1 6 . 1 . 1 3 3 LEU N N 15 119.13 0.03 . 1 . . . . A 679 LEU N . 30678 1 7 . 1 . 1 4 4 TRP H H 1 7.87 0.01 . 1 . . . . A 680 TRP H . 30678 1 8 . 1 . 1 4 4 TRP C C 13 177.94 0.05 . 1 . . . . A 680 TRP C . 30678 1 9 . 1 . 1 4 4 TRP CA C 13 60.9 0.05 . 1 . . . . A 680 TRP CA . 30678 1 10 . 1 . 1 4 4 TRP N N 15 120 0.03 . 1 . . . . A 680 TRP N . 30678 1 11 . 1 . 1 5 5 TYR H H 1 7.76 0.01 . 1 . . . . A 681 TYR H . 30678 1 12 . 1 . 1 5 5 TYR C C 13 178.06 0.05 . 1 . . . . A 681 TYR C . 30678 1 13 . 1 . 1 5 5 TYR CA C 13 60.69 0.05 . 1 . . . . A 681 TYR CA . 30678 1 14 . 1 . 1 5 5 TYR N N 15 115.15 0.03 . 1 . . . . A 681 TYR N . 30678 1 15 . 1 . 1 6 6 ILE H H 1 8.17 0.01 . 1 . . . . A 682 ILE H . 30678 1 16 . 1 . 1 6 6 ILE C C 13 177.24 0.05 . 1 . . . . A 682 ILE C . 30678 1 17 . 1 . 1 6 6 ILE CA C 13 64.16 0.05 . 1 . . . . A 682 ILE CA . 30678 1 18 . 1 . 1 6 6 ILE N N 15 117.54 0.03 . 1 . . . . A 682 ILE N . 30678 1 19 . 1 . 1 7 7 ARG H H 1 8.15 0.01 . 1 . . . . A 683 ARG H . 30678 1 20 . 1 . 1 7 7 ARG C C 13 177.73 0.05 . 1 . . . . A 683 ARG C . 30678 1 21 . 1 . 1 7 7 ARG CA C 13 60 0.05 . 1 . . . . A 683 ARG CA . 30678 1 22 . 1 . 1 7 7 ARG N N 15 119.46 0.03 . 1 . . . . A 683 ARG N . 30678 1 23 . 1 . 1 8 8 ILE H H 1 7.9 0.01 . 1 . . . . A 684 ILE H . 30678 1 24 . 1 . 1 8 8 ILE C C 13 177.31 0.05 . 1 . . . . A 684 ILE C . 30678 1 25 . 1 . 1 8 8 ILE CA C 13 63.57 0.05 . 1 . . . . A 684 ILE CA . 30678 1 26 . 1 . 1 8 8 ILE N N 15 116.47 0.03 . 1 . . . . A 684 ILE N . 30678 1 27 . 1 . 1 9 9 PHE H H 1 8.29 0.01 . 1 . . . . A 685 PHE H . 30678 1 28 . 1 . 1 9 9 PHE C C 13 176.59 0.05 . 1 . . . . A 685 PHE C . 30678 1 29 . 1 . 1 9 9 PHE CA C 13 61.52 0.05 . 1 . . . . A 685 PHE CA . 30678 1 30 . 1 . 1 9 9 PHE N N 15 119.85 0.03 . 1 . . . . A 685 PHE N . 30678 1 31 . 1 . 1 10 10 ILE H H 1 8.46 0.01 . 1 . . . . A 686 ILE H . 30678 1 32 . 1 . 1 10 10 ILE C C 13 177.65 0.05 . 1 . . . . A 686 ILE C . 30678 1 33 . 1 . 1 10 10 ILE CA C 13 64.61 0.05 . 1 . . . . A 686 ILE CA . 30678 1 34 . 1 . 1 10 10 ILE N N 15 117.48 0.03 . 1 . . . . A 686 ILE N . 30678 1 35 . 1 . 1 11 11 ILE H H 1 8.16 0.01 . 1 . . . . A 687 ILE H . 30678 1 36 . 1 . 1 11 11 ILE C C 13 178.75 0.05 . 1 . . . . A 687 ILE C . 30678 1 37 . 1 . 1 11 11 ILE CA C 13 64.96 0.05 . 1 . . . . A 687 ILE CA . 30678 1 38 . 1 . 1 11 11 ILE N N 15 119.62 0.03 . 1 . . . . A 687 ILE N . 30678 1 39 . 1 . 1 12 12 ILE H H 1 8.55 0.01 . 1 . . . . A 688 ILE H . 30678 1 40 . 1 . 1 12 12 ILE C C 13 177.19 0.05 . 1 . . . . A 688 ILE C . 30678 1 41 . 1 . 1 12 12 ILE CA C 13 65.52 0.05 . 1 . . . . A 688 ILE CA . 30678 1 42 . 1 . 1 12 12 ILE N N 15 121.41 0.03 . 1 . . . . A 688 ILE N . 30678 1 43 . 1 . 1 13 13 VAL H H 1 8.45 0.01 . 1 . . . . A 689 VAL H . 30678 1 44 . 1 . 1 13 13 VAL C C 13 177.98 0.05 . 1 . . . . A 689 VAL C . 30678 1 45 . 1 . 1 13 13 VAL CA C 13 66.49 0.05 . 1 . . . . A 689 VAL CA . 30678 1 46 . 1 . 1 13 13 VAL CB C 13 30.14 0.05 . 1 . . . . A 689 VAL CB . 30678 1 47 . 1 . 1 13 13 VAL N N 15 118.11 0.03 . 1 . . . . A 689 VAL N . 30678 1 48 . 1 . 1 14 14 GLY H H 1 8.94 0.01 . 1 . . . . A 690 GLY H . 30678 1 49 . 1 . 1 14 14 GLY C C 13 175.09 0.05 . 1 . . . . A 690 GLY C . 30678 1 50 . 1 . 1 14 14 GLY CA C 13 46.94 0.05 . 1 . . . . A 690 GLY CA . 30678 1 51 . 1 . 1 14 14 GLY N N 15 106.02 0.03 . 1 . . . . A 690 GLY N . 30678 1 52 . 1 . 1 15 15 SER H H 1 8.22 0.01 . 1 . . . . A 691 SER H . 30678 1 53 . 1 . 1 15 15 SER C C 13 175.04 0.05 . 1 . . . . A 691 SER C . 30678 1 54 . 1 . 1 15 15 SER CA C 13 63.15 0.05 . 1 . . . . A 691 SER CA . 30678 1 55 . 1 . 1 15 15 SER N N 15 117.55 0.03 . 1 . . . . A 691 SER N . 30678 1 56 . 1 . 1 16 16 LEU H H 1 7.99 0.01 . 1 . . . . A 692 LEU H . 30678 1 57 . 1 . 1 16 16 LEU C C 13 178.73 0.05 . 1 . . . . A 692 LEU C . 30678 1 58 . 1 . 1 16 16 LEU CA C 13 57.74 0.05 . 1 . . . . A 692 LEU CA . 30678 1 59 . 1 . 1 16 16 LEU N N 15 121.27 0.03 . 1 . . . . A 692 LEU N . 30678 1 60 . 1 . 1 17 17 ILE H H 1 8.2 0.01 . 1 . . . . A 693 ILE H . 30678 1 61 . 1 . 1 17 17 ILE C C 13 178.03 0.05 . 1 . . . . A 693 ILE C . 30678 1 62 . 1 . 1 17 17 ILE CA C 13 64.65 0.05 . 1 . . . . A 693 ILE CA . 30678 1 63 . 1 . 1 17 17 ILE N N 15 117.99 0.03 . 1 . . . . A 693 ILE N . 30678 1 64 . 1 . 1 18 18 GLY H H 1 8.66 0.01 . 1 . . . . A 694 GLY H . 30678 1 65 . 1 . 1 18 18 GLY C C 13 174.84 0.05 . 1 . . . . A 694 GLY C . 30678 1 66 . 1 . 1 18 18 GLY CA C 13 47.15 0.05 . 1 . . . . A 694 GLY CA . 30678 1 67 . 1 . 1 18 18 GLY N N 15 106.42 0.03 . 1 . . . . A 694 GLY N . 30678 1 68 . 1 . 1 19 19 LEU H H 1 8.56 0.01 . 1 . . . . A 695 LEU H . 30678 1 69 . 1 . 1 19 19 LEU C C 13 178 0.05 . 1 . . . . A 695 LEU C . 30678 1 70 . 1 . 1 19 19 LEU CA C 13 57.53 0.05 . 1 . . . . A 695 LEU CA . 30678 1 71 . 1 . 1 19 19 LEU N N 15 120.71 0.03 . 1 . . . . A 695 LEU N . 30678 1 72 . 1 . 1 20 20 ARG H H 1 8.06 0.01 . 1 . . . . A 696 ARG H . 30678 1 73 . 1 . 1 20 20 ARG C C 13 179.37 0.05 . 1 . . . . A 696 ARG C . 30678 1 74 . 1 . 1 20 20 ARG CA C 13 58.29 0.05 . 1 . . . . A 696 ARG CA . 30678 1 75 . 1 . 1 20 20 ARG N N 15 118.46 0.03 . 1 . . . . A 696 ARG N . 30678 1 76 . 1 . 1 21 21 ILE H H 1 8.28 0.01 . 1 . . . . A 697 ILE H . 30678 1 77 . 1 . 1 21 21 ILE C C 13 177.29 0.05 . 1 . . . . A 697 ILE C . 30678 1 78 . 1 . 1 21 21 ILE CA C 13 64.96 0.05 . 1 . . . . A 697 ILE CA . 30678 1 79 . 1 . 1 21 21 ILE CB C 13 38.41 0.05 . 1 . . . . A 697 ILE CB . 30678 1 80 . 1 . 1 21 21 ILE N N 15 119.59 0.03 . 1 . . . . A 697 ILE N . 30678 1 81 . 1 . 1 22 22 VAL H H 1 8.38 0.01 . 1 . . . . A 698 VAL H . 30678 1 82 . 1 . 1 22 22 VAL C C 13 177.64 0.05 . 1 . . . . A 698 VAL C . 30678 1 83 . 1 . 1 22 22 VAL CA C 13 67.04 0.05 . 1 . . . . A 698 VAL CA . 30678 1 84 . 1 . 1 22 22 VAL CB C 13 31.11 0.05 . 1 . . . . A 698 VAL CB . 30678 1 85 . 1 . 1 22 22 VAL N N 15 119.43 0.03 . 1 . . . . A 698 VAL N . 30678 1 86 . 1 . 1 23 23 PHE H H 1 8.55 0.01 . 1 . . . . A 699 PHE H . 30678 1 87 . 1 . 1 23 23 PHE C C 13 177.98 0.05 . 1 . . . . A 699 PHE C . 30678 1 88 . 1 . 1 23 23 PHE CA C 13 61.25 0.05 . 1 . . . . A 699 PHE CA . 30678 1 89 . 1 . 1 23 23 PHE CB C 13 37.72 0.05 . 1 . . . . A 699 PHE CB . 30678 1 90 . 1 . 1 23 23 PHE N N 15 117.28 0.03 . 1 . . . . A 699 PHE N . 30678 1 91 . 1 . 1 24 24 ALA H H 1 8.23 0.01 . 1 . . . . A 700 ALA H . 30678 1 92 . 1 . 1 24 24 ALA C C 13 180.38 0.05 . 1 . . . . A 700 ALA C . 30678 1 93 . 1 . 1 24 24 ALA CA C 13 54.72 0.05 . 1 . . . . A 700 ALA CA . 30678 1 94 . 1 . 1 24 24 ALA N N 15 122.71 0.03 . 1 . . . . A 700 ALA N . 30678 1 95 . 1 . 1 25 25 VAL H H 1 8.45 0.01 . 1 . . . . A 701 VAL H . 30678 1 96 . 1 . 1 25 25 VAL C C 13 177.59 0.05 . 1 . . . . A 701 VAL C . 30678 1 97 . 1 . 1 25 25 VAL CA C 13 66.38 0.05 . 1 . . . . A 701 VAL CA . 30678 1 98 . 1 . 1 25 25 VAL N N 15 118.23 0.03 . 1 . . . . A 701 VAL N . 30678 1 99 . 1 . 1 26 26 LEU H H 1 8.47 0.01 . 1 . . . . A 702 LEU H . 30678 1 100 . 1 . 1 26 26 LEU C C 13 178.78 0.05 . 1 . . . . A 702 LEU C . 30678 1 101 . 1 . 1 26 26 LEU CA C 13 57.7 0.05 . 1 . . . . A 702 LEU CA . 30678 1 102 . 1 . 1 26 26 LEU CB C 13 40.19 0.05 . 1 . . . . A 702 LEU CB . 30678 1 103 . 1 . 1 26 26 LEU N N 15 118.86 0.03 . 1 . . . . A 702 LEU N . 30678 1 104 . 1 . 1 27 27 SER H H 1 8.18 0.01 . 1 . . . . A 703 SER H . 30678 1 105 . 1 . 1 27 27 SER C C 13 176.79 0.05 . 1 . . . . A 703 SER C . 30678 1 106 . 1 . 1 27 27 SER CA C 13 61.28 0.05 . 1 . . . . A 703 SER CA . 30678 1 107 . 1 . 1 27 27 SER CB C 13 64.91 0.05 . 1 . . . . A 703 SER CB . 30678 1 108 . 1 . 1 27 27 SER N N 15 113.68 0.03 . 1 . . . . A 703 SER N . 30678 1 109 . 1 . 1 28 28 LEU H H 1 7.8 0.01 . 1 . . . . A 704 LEU H . 30678 1 110 . 1 . 1 28 28 LEU C C 13 178.46 0.05 . 1 . . . . A 704 LEU C . 30678 1 111 . 1 . 1 28 28 LEU CA C 13 57.67 0.05 . 1 . . . . A 704 LEU CA . 30678 1 112 . 1 . 1 28 28 LEU CB C 13 40.31 0.05 . 1 . . . . A 704 LEU CB . 30678 1 113 . 1 . 1 28 28 LEU N N 15 122.31 0.03 . 1 . . . . A 704 LEU N . 30678 1 114 . 1 . 1 29 29 VAL H H 1 8.38 0.01 . 1 . . . . A 705 VAL H . 30678 1 115 . 1 . 1 29 29 VAL C C 13 177.43 0.05 . 1 . . . . A 705 VAL C . 30678 1 116 . 1 . 1 29 29 VAL CA C 13 66.04 0.05 . 1 . . . . A 705 VAL CA . 30678 1 117 . 1 . 1 29 29 VAL CB C 13 30.38 0.05 . 1 . . . . A 705 VAL CB . 30678 1 118 . 1 . 1 29 29 VAL N N 15 117.68 0.03 . 1 . . . . A 705 VAL N . 30678 1 119 . 1 . 1 30 30 ASN H H 1 8.2 0.01 . 1 . . . . A 706 ASN H . 30678 1 120 . 1 . 1 30 30 ASN C C 13 176.99 0.05 . 1 . . . . A 706 ASN C . 30678 1 121 . 1 . 1 30 30 ASN CA C 13 55.83 0.05 . 1 . . . . A 706 ASN CA . 30678 1 122 . 1 . 1 30 30 ASN N N 15 116.75 0.03 . 1 . . . . A 706 ASN N . 30678 1 123 . 1 . 1 31 31 ARG H H 1 7.98 0.01 . 1 . . . . A 707 ARG H . 30678 1 124 . 1 . 1 31 31 ARG C C 13 178.99 0.05 . 1 . . . . A 707 ARG C . 30678 1 125 . 1 . 1 31 31 ARG CA C 13 58.43 0.05 . 1 . . . . A 707 ARG CA . 30678 1 126 . 1 . 1 31 31 ARG N N 15 118.58 0.03 . 1 . . . . A 707 ARG N . 30678 1 127 . 1 . 1 32 32 VAL H H 1 8.2 0.01 . 1 . . . . A 708 VAL H . 30678 1 128 . 1 . 1 32 32 VAL C C 13 178.3 0.05 . 1 . . . . A 708 VAL C . 30678 1 129 . 1 . 1 32 32 VAL CA C 13 64.72 0.05 . 1 . . . . A 708 VAL CA . 30678 1 130 . 1 . 1 32 32 VAL CB C 13 30.65 0.05 . 1 . . . . A 708 VAL CB . 30678 1 131 . 1 . 1 32 32 VAL N N 15 118.8 0.03 . 1 . . . . A 708 VAL N . 30678 1 132 . 1 . 1 33 33 ARG H H 1 8.25 0.01 . 1 . . . . A 709 ARG H . 30678 1 133 . 1 . 1 33 33 ARG C C 13 177.35 0.05 . 1 . . . . A 709 ARG C . 30678 1 134 . 1 . 1 33 33 ARG CA C 13 58.05 0.05 . 1 . . . . A 709 ARG CA . 30678 1 135 . 1 . 1 33 33 ARG N N 15 119.5 0.03 . 1 . . . . A 709 ARG N . 30678 1 136 . 1 . 1 34 34 GLN H H 1 7.83 0.01 . 1 . . . . A 710 GLN H . 30678 1 137 . 1 . 1 34 34 GLN C C 13 176.67 0.05 . 1 . . . . A 710 GLN C . 30678 1 138 . 1 . 1 34 34 GLN CA C 13 56.21 0.05 . 1 . . . . A 710 GLN CA . 30678 1 139 . 1 . 1 34 34 GLN CB C 13 28.43 0.05 . 1 . . . . A 710 GLN CB . 30678 1 140 . 1 . 1 34 34 GLN N N 15 116.42 0.03 . 1 . . . . A 710 GLN N . 30678 1 141 . 1 . 1 35 35 GLY H H 1 7.92 0.01 . 1 . . . . A 711 GLY H . 30678 1 142 . 1 . 1 35 35 GLY C C 13 173.73 0.05 . 1 . . . . A 711 GLY C . 30678 1 143 . 1 . 1 35 35 GLY CA C 13 44.93 0.05 . 1 . . . . A 711 GLY CA . 30678 1 144 . 1 . 1 35 35 GLY N N 15 106.6 0.03 . 1 . . . . A 711 GLY N . 30678 1 145 . 1 . 1 36 36 TYR H H 1 7.92 0.01 . 1 . . . . A 712 TYR H . 30678 1 146 . 1 . 1 36 36 TYR C C 13 175.02 0.05 . 1 . . . . A 712 TYR C . 30678 1 147 . 1 . 1 36 36 TYR CA C 13 57.46 0.05 . 1 . . . . A 712 TYR CA . 30678 1 148 . 1 . 1 36 36 TYR CB C 13 38.04 0.05 . 1 . . . . A 712 TYR CB . 30678 1 149 . 1 . 1 36 36 TYR N N 15 120.02 0.03 . 1 . . . . A 712 TYR N . 30678 1 150 . 1 . 1 37 37 SER H H 1 8.02 0.01 . 1 . . . . A 713 SER H . 30678 1 151 . 1 . 1 37 37 SER C C 13 173 0.05 . 1 . . . . A 713 SER C . 30678 1 152 . 1 . 1 37 37 SER CA C 13 55.34 0.05 . 1 . . . . A 713 SER CA . 30678 1 153 . 1 . 1 37 37 SER N N 15 117.99 0.03 . 1 . . . . A 713 SER N . 30678 1 154 . 1 . 1 38 38 PRO C C 13 176.62 0.05 . 1 . . . . A 714 PRO C . 30678 1 155 . 1 . 1 38 38 PRO CA C 13 63.15 0.05 . 1 . . . . A 714 PRO CA . 30678 1 156 . 1 . 1 38 38 PRO CB C 13 31.02 0.05 . 1 . . . . A 714 PRO CB . 30678 1 157 . 1 . 1 39 39 LEU H H 1 8.01 0.01 . 1 . . . . A 715 LEU H . 30678 1 158 . 1 . 1 39 39 LEU C C 13 177.12 0.05 . 1 . . . . A 715 LEU C . 30678 1 159 . 1 . 1 39 39 LEU CA C 13 54.72 0.05 . 1 . . . . A 715 LEU CA . 30678 1 160 . 1 . 1 39 39 LEU CB C 13 40.53 0.05 . 1 . . . . A 715 LEU CB . 30678 1 161 . 1 . 1 39 39 LEU N N 15 118.81 0.03 . 1 . . . . A 715 LEU N . 30678 1 162 . 1 . 1 40 40 SER H H 1 7.95 0.01 . 1 . . . . A 716 SER H . 30678 1 163 . 1 . 1 40 40 SER C C 13 174.21 0.05 . 1 . . . . A 716 SER C . 30678 1 164 . 1 . 1 40 40 SER CA C 13 58.09 0.05 . 1 . . . . A 716 SER CA . 30678 1 165 . 1 . 1 40 40 SER CB C 13 63.18 0.05 . 1 . . . . A 716 SER CB . 30678 1 166 . 1 . 1 40 40 SER N N 15 114.64 0.03 . 1 . . . . A 716 SER N . 30678 1 167 . 1 . 1 41 41 PHE H H 1 8.06 0.01 . 1 . . . . A 717 PHE H . 30678 1 168 . 1 . 1 41 41 PHE C C 13 175.39 0.05 . 1 . . . . A 717 PHE C . 30678 1 169 . 1 . 1 41 41 PHE CA C 13 57.46 0.05 . 1 . . . . A 717 PHE CA . 30678 1 170 . 1 . 1 41 41 PHE CB C 13 38.33 0.05 . 1 . . . . A 717 PHE CB . 30678 1 171 . 1 . 1 41 41 PHE N N 15 120.76 0.03 . 1 . . . . A 717 PHE N . 30678 1 172 . 1 . 1 42 42 GLN H H 1 8.15 0.01 . 1 . . . . A 718 GLN H . 30678 1 173 . 1 . 1 42 42 GLN C C 13 175.83 0.05 . 1 . . . . A 718 GLN C . 30678 1 174 . 1 . 1 42 42 GLN CA C 13 55.52 0.05 . 1 . . . . A 718 GLN CA . 30678 1 175 . 1 . 1 42 42 GLN CB C 13 28.72 0.05 . 1 . . . . A 718 GLN CB . 30678 1 176 . 1 . 1 42 42 GLN N N 15 119.94 0.03 . 1 . . . . A 718 GLN N . 30678 1 177 . 1 . 1 43 43 THR H H 1 8.04 0.01 . 1 . . . . A 719 THR H . 30678 1 178 . 1 . 1 43 43 THR CA C 13 61.73 0.05 . 1 . . . . A 719 THR CA . 30678 1 179 . 1 . 1 43 43 THR CB C 13 68.95 0.05 . 1 . . . . A 719 THR CB . 30678 1 180 . 1 . 1 43 43 THR N N 15 113.98 0.03 . 1 . . . . A 719 THR N . 30678 1 181 . 1 . 1 44 44 HIS C C 13 174.61 0.05 . 1 . . . . A 720 HIS C . 30678 1 182 . 1 . 1 44 44 HIS CA C 13 55.59 0.05 . 1 . . . . A 720 HIS CA . 30678 1 183 . 1 . 1 44 44 HIS CB C 13 29.94 0.05 . 1 . . . . A 720 HIS CB . 30678 1 184 . 1 . 1 45 45 LEU H H 1 8.03 0.01 . 1 . . . . A 721 LEU H . 30678 1 185 . 1 . 1 45 45 LEU CA C 13 52.32 0.05 . 1 . . . . A 721 LEU CA . 30678 1 186 . 1 . 1 45 45 LEU CB C 13 40.6 0.05 . 1 . . . . A 721 LEU CB . 30678 1 187 . 1 . 1 45 45 LEU N N 15 123.72 0.03 . 1 . . . . A 721 LEU N . 30678 1 188 . 1 . 1 46 46 PRO C C 13 176.55 0.05 . 1 . . . . A 722 PRO C . 30678 1 189 . 1 . 1 46 46 PRO CA C 13 62.43 0.05 . 1 . . . . A 722 PRO CA . 30678 1 190 . 1 . 1 46 46 PRO CB C 13 30.9 0.05 . 1 . . . . A 722 PRO CB . 30678 1 191 . 1 . 1 47 47 THR H H 1 8.17 0.01 . 1 . . . . A 723 THR H . 30678 1 192 . 1 . 1 47 47 THR CA C 13 59.3 0.05 . 1 . . . . A 723 THR CA . 30678 1 193 . 1 . 1 47 47 THR CB C 13 68.95 0.05 . 1 . . . . A 723 THR CB . 30678 1 194 . 1 . 1 47 47 THR N N 15 116.44 0.03 . 1 . . . . A 723 THR N . 30678 1 195 . 1 . 1 48 48 PRO C C 13 176.7 0.05 . 1 . . . . A 724 PRO C . 30678 1 196 . 1 . 1 48 48 PRO CA C 13 62.79 0.05 . 1 . . . . A 724 PRO CA . 30678 1 197 . 1 . 1 48 48 PRO CB C 13 31.23 0.05 . 1 . . . . A 724 PRO CB . 30678 1 198 . 1 . 1 49 49 ARG H H 1 8.37 0.01 . 1 . . . . A 725 ARG H . 30678 1 199 . 1 . 1 49 49 ARG C C 13 176.44 0.05 . 1 . . . . A 725 ARG C . 30678 1 200 . 1 . 1 49 49 ARG CA C 13 55.51 0.05 . 1 . . . . A 725 ARG CA . 30678 1 201 . 1 . 1 49 49 ARG CB C 13 30.18 0.05 . 1 . . . . A 725 ARG CB . 30678 1 202 . 1 . 1 49 49 ARG N N 15 121.04 0.03 . 1 . . . . A 725 ARG N . 30678 1 203 . 1 . 1 50 50 GLY H H 1 8.23 0.01 . 1 . . . . A 726 GLY H . 30678 1 204 . 1 . 1 50 50 GLY C C 13 171.92 0.05 . 1 . . . . A 726 GLY C . 30678 1 205 . 1 . 1 50 50 GLY CA C 13 44.04 0.05 . 1 . . . . A 726 GLY CA . 30678 1 206 . 1 . 1 50 50 GLY N N 15 110.02 0.03 . 1 . . . . A 726 GLY N . 30678 1 207 . 1 . 1 51 51 PRO C C 13 176.72 0.05 . 1 . . . . A 727 PRO C . 30678 1 208 . 1 . 1 51 51 PRO CA C 13 62.84 0.05 . 1 . . . . A 727 PRO CA . 30678 1 209 . 1 . 1 51 51 PRO CB C 13 31.14 0.05 . 1 . . . . A 727 PRO CB . 30678 1 210 . 1 . 1 52 52 ASP H H 1 8.38 0.01 . 1 . . . . A 728 ASP H . 30678 1 211 . 1 . 1 52 52 ASP C C 13 175.65 0.05 . 1 . . . . A 728 ASP C . 30678 1 212 . 1 . 1 52 52 ASP CA C 13 54.07 0.05 . 1 . . . . A 728 ASP CA . 30678 1 213 . 1 . 1 52 52 ASP CB C 13 40.05 0.05 . 1 . . . . A 728 ASP CB . 30678 1 214 . 1 . 1 52 52 ASP N N 15 119.29 0.03 . 1 . . . . A 728 ASP N . 30678 1 215 . 1 . 1 53 53 ARG H H 1 8.02 0.01 . 1 . . . . A 729 ARG H . 30678 1 216 . 1 . 1 53 53 ARG C C 13 174 0.05 . 1 . . . . A 729 ARG C . 30678 1 217 . 1 . 1 53 53 ARG CA C 13 53.08 0.05 . 1 . . . . A 729 ARG CA . 30678 1 218 . 1 . 1 53 53 ARG CB C 13 29.34 0.05 . 1 . . . . A 729 ARG CB . 30678 1 219 . 1 . 1 53 53 ARG N N 15 120.86 0.03 . 1 . . . . A 729 ARG N . 30678 1 220 . 1 . 1 54 54 PRO C C 13 176.84 0.05 . 1 . . . . A 730 PRO C . 30678 1 221 . 1 . 1 54 54 PRO CA C 13 62.79 0.05 . 1 . . . . A 730 PRO CA . 30678 1 222 . 1 . 1 54 54 PRO CB C 13 31.09 0.05 . 1 . . . . A 730 PRO CB . 30678 1 223 . 1 . 1 55 55 GLU H H 1 8.57 0.01 . 1 . . . . A 731 GLU H . 30678 1 224 . 1 . 1 55 55 GLU C C 13 177.03 0.05 . 1 . . . . A 731 GLU C . 30678 1 225 . 1 . 1 55 55 GLU CA C 13 56.43 0.05 . 1 . . . . A 731 GLU CA . 30678 1 226 . 1 . 1 55 55 GLU CB C 13 29.29 0.05 . 1 . . . . A 731 GLU CB . 30678 1 227 . 1 . 1 55 55 GLU N N 15 120.32 0.03 . 1 . . . . A 731 GLU N . 30678 1 228 . 1 . 1 56 56 GLY H H 1 8.36 0.01 . 1 . . . . A 732 GLY H . 30678 1 229 . 1 . 1 56 56 GLY C C 13 173.94 0.05 . 1 . . . . A 732 GLY C . 30678 1 230 . 1 . 1 56 56 GLY CA C 13 44.91 0.05 . 1 . . . . A 732 GLY CA . 30678 1 231 . 1 . 1 56 56 GLY N N 15 109.52 0.03 . 1 . . . . A 732 GLY N . 30678 1 232 . 1 . 1 57 57 ILE H H 1 7.82 0.01 . 1 . . . . A 733 ILE H . 30678 1 233 . 1 . 1 57 57 ILE C C 13 176.16 0.05 . 1 . . . . A 733 ILE C . 30678 1 234 . 1 . 1 57 57 ILE CA C 13 60.51 0.05 . 1 . . . . A 733 ILE CA . 30678 1 235 . 1 . 1 57 57 ILE CB C 13 37.61 0.05 . 1 . . . . A 733 ILE CB . 30678 1 236 . 1 . 1 57 57 ILE N N 15 119.17 0.03 . 1 . . . . A 733 ILE N . 30678 1 237 . 1 . 1 58 58 GLU H H 1 8.49 0.01 . 1 . . . . A 734 GLU H . 30678 1 238 . 1 . 1 58 58 GLU C C 13 176.36 0.05 . 1 . . . . A 734 GLU C . 30678 1 239 . 1 . 1 58 58 GLU CA C 13 56.11 0.05 . 1 . . . . A 734 GLU CA . 30678 1 240 . 1 . 1 58 58 GLU CB C 13 29.31 0.05 . 1 . . . . A 734 GLU CB . 30678 1 241 . 1 . 1 58 58 GLU N N 15 124.32 0.03 . 1 . . . . A 734 GLU N . 30678 1 242 . 1 . 1 59 59 GLU H H 1 8.38 0.01 . 1 . . . . A 735 GLU H . 30678 1 243 . 1 . 1 59 59 GLU C C 13 176.48 0.05 . 1 . . . . A 735 GLU C . 30678 1 244 . 1 . 1 59 59 GLU CA C 13 56.11 0.05 . 1 . . . . A 735 GLU CA . 30678 1 245 . 1 . 1 59 59 GLU CB C 13 29.46 0.05 . 1 . . . . A 735 GLU CB . 30678 1 246 . 1 . 1 59 59 GLU N N 15 121.83 0.03 . 1 . . . . A 735 GLU N . 30678 1 247 . 1 . 1 60 60 GLU H H 1 8.47 0.01 . 1 . . . . A 736 GLU H . 30678 1 248 . 1 . 1 60 60 GLU C C 13 177.09 0.05 . 1 . . . . A 736 GLU C . 30678 1 249 . 1 . 1 60 60 GLU CA C 13 56.32 0.05 . 1 . . . . A 736 GLU CA . 30678 1 250 . 1 . 1 60 60 GLU CB C 13 29.38 0.05 . 1 . . . . A 736 GLU CB . 30678 1 251 . 1 . 1 60 60 GLU N N 15 122.08 0.03 . 1 . . . . A 736 GLU N . 30678 1 252 . 1 . 1 61 61 GLY H H 1 8.51 0.01 . 1 . . . . A 737 GLY H . 30678 1 253 . 1 . 1 61 61 GLY C C 13 174.82 0.05 . 1 . . . . A 737 GLY C . 30678 1 254 . 1 . 1 61 61 GLY CA C 13 45.04 0.05 . 1 . . . . A 737 GLY CA . 30678 1 255 . 1 . 1 61 61 GLY N N 15 109.96 0.03 . 1 . . . . A 737 GLY N . 30678 1 256 . 1 . 1 62 62 GLY H H 1 8.27 0.01 . 1 . . . . A 738 GLY H . 30678 1 257 . 1 . 1 62 62 GLY C C 13 174.5 0.05 . 1 . . . . A 738 GLY C . 30678 1 258 . 1 . 1 62 62 GLY CA C 13 44.95 0.05 . 1 . . . . A 738 GLY CA . 30678 1 259 . 1 . 1 62 62 GLY N N 15 108.53 0.03 . 1 . . . . A 738 GLY N . 30678 1 260 . 1 . 1 63 63 GLU H H 1 8.45 0.01 . 1 . . . . A 739 GLU H . 30678 1 261 . 1 . 1 63 63 GLU C C 13 177.1 0.05 . 1 . . . . A 739 GLU C . 30678 1 262 . 1 . 1 63 63 GLU CA C 13 56.77 0.05 . 1 . . . . A 739 GLU CA . 30678 1 263 . 1 . 1 63 63 GLU CB C 13 29.12 0.05 . 1 . . . . A 739 GLU CB . 30678 1 264 . 1 . 1 63 63 GLU N N 15 120.81 0.03 . 1 . . . . A 739 GLU N . 30678 1 265 . 1 . 1 64 64 ARG H H 1 8.35 0.01 . 1 . . . . A 740 ARG H . 30678 1 266 . 1 . 1 64 64 ARG C C 13 176.79 0.05 . 1 . . . . A 740 ARG C . 30678 1 267 . 1 . 1 64 64 ARG CA C 13 56.51 0.05 . 1 . . . . A 740 ARG CA . 30678 1 268 . 1 . 1 64 64 ARG CB C 13 29.39 0.05 . 1 . . . . A 740 ARG CB . 30678 1 269 . 1 . 1 64 64 ARG N N 15 120.77 0.03 . 1 . . . . A 740 ARG N . 30678 1 270 . 1 . 1 65 65 ASP H H 1 8.26 0.01 . 1 . . . . A 741 ASP H . 30678 1 271 . 1 . 1 65 65 ASP C C 13 176.99 0.05 . 1 . . . . A 741 ASP C . 30678 1 272 . 1 . 1 65 65 ASP CA C 13 54.78 0.05 . 1 . . . . A 741 ASP CA . 30678 1 273 . 1 . 1 65 65 ASP CB C 13 40.05 0.05 . 1 . . . . A 741 ASP CB . 30678 1 274 . 1 . 1 65 65 ASP N N 15 119.93 0.03 . 1 . . . . A 741 ASP N . 30678 1 275 . 1 . 1 66 66 ARG H H 1 8.15 0.01 . 1 . . . . A 742 ARG H . 30678 1 276 . 1 . 1 66 66 ARG C C 13 176.74 0.05 . 1 . . . . A 742 ARG C . 30678 1 277 . 1 . 1 66 66 ARG CA C 13 57.08 0.05 . 1 . . . . A 742 ARG CA . 30678 1 278 . 1 . 1 66 66 ARG CB C 13 29.41 0.05 . 1 . . . . A 742 ARG CB . 30678 1 279 . 1 . 1 66 66 ARG N N 15 120.72 0.03 . 1 . . . . A 742 ARG N . 30678 1 280 . 1 . 1 67 67 ASP H H 1 8.17 0.01 . 1 . . . . A 743 ASP H . 30678 1 281 . 1 . 1 67 67 ASP C C 13 177.01 0.05 . 1 . . . . A 743 ASP C . 30678 1 282 . 1 . 1 67 67 ASP CA C 13 54.99 0.05 . 1 . . . . A 743 ASP CA . 30678 1 283 . 1 . 1 67 67 ASP CB C 13 40.1 0.05 . 1 . . . . A 743 ASP CB . 30678 1 284 . 1 . 1 67 67 ASP N N 15 119.34 0.03 . 1 . . . . A 743 ASP N . 30678 1 285 . 1 . 1 68 68 ARG H H 1 8.11 0.01 . 1 . . . . A 744 ARG H . 30678 1 286 . 1 . 1 68 68 ARG C C 13 177.1 0.05 . 1 . . . . A 744 ARG C . 30678 1 287 . 1 . 1 68 68 ARG CA C 13 57.11 0.05 . 1 . . . . A 744 ARG CA . 30678 1 288 . 1 . 1 68 68 ARG CB C 13 29.36 0.05 . 1 . . . . A 744 ARG CB . 30678 1 289 . 1 . 1 68 68 ARG N N 15 120.81 0.03 . 1 . . . . A 744 ARG N . 30678 1 290 . 1 . 1 69 69 SER H H 1 8.27 0.01 . 1 . . . . A 745 SER H . 30678 1 291 . 1 . 1 69 69 SER C C 13 175.04 0.05 . 1 . . . . A 745 SER C . 30678 1 292 . 1 . 1 69 69 SER CA C 13 59.93 0.05 . 1 . . . . A 745 SER CA . 30678 1 293 . 1 . 1 69 69 SER N N 15 115.46 0.03 . 1 . . . . A 745 SER N . 30678 1 294 . 1 . 1 70 70 ILE H H 1 7.99 0.01 . 1 . . . . A 746 ILE H . 30678 1 295 . 1 . 1 70 70 ILE C C 13 176.51 0.05 . 1 . . . . A 746 ILE C . 30678 1 296 . 1 . 1 70 70 ILE CA C 13 62.04 0.05 . 1 . . . . A 746 ILE CA . 30678 1 297 . 1 . 1 70 70 ILE CB C 13 37.41 0.05 . 1 . . . . A 746 ILE CB . 30678 1 298 . 1 . 1 70 70 ILE N N 15 121.33 0.03 . 1 . . . . A 746 ILE N . 30678 1 299 . 1 . 1 71 71 ARG H H 1 8.11 0.01 . 1 . . . . A 747 ARG H . 30678 1 300 . 1 . 1 71 71 ARG C C 13 177.55 0.05 . 1 . . . . A 747 ARG C . 30678 1 301 . 1 . 1 71 71 ARG CA C 13 56.91 0.05 . 1 . . . . A 747 ARG CA . 30678 1 302 . 1 . 1 71 71 ARG N N 15 122.07 0.03 . 1 . . . . A 747 ARG N . 30678 1 303 . 1 . 1 72 72 LEU H H 1 8.19 0.01 . 1 . . . . A 748 LEU H . 30678 1 304 . 1 . 1 72 72 LEU C C 13 178.21 0.05 . 1 . . . . A 748 LEU C . 30678 1 305 . 1 . 1 72 72 LEU CA C 13 56.06 0.05 . 1 . . . . A 748 LEU CA . 30678 1 306 . 1 . 1 72 72 LEU N N 15 121.27 0.03 . 1 . . . . A 748 LEU N . 30678 1 307 . 1 . 1 73 73 VAL H H 1 8.08 0.01 . 1 . . . . A 749 VAL H . 30678 1 308 . 1 . 1 73 73 VAL C C 13 176.37 0.05 . 1 . . . . A 749 VAL C . 30678 1 309 . 1 . 1 73 73 VAL CA C 13 63.71 0.05 . 1 . . . . A 749 VAL CA . 30678 1 310 . 1 . 1 73 73 VAL N N 15 119.01 0.03 . 1 . . . . A 749 VAL N . 30678 1 311 . 1 . 1 74 74 ASN H H 1 8.49 0.01 . 1 . . . . A 750 ASN H . 30678 1 312 . 1 . 1 74 74 ASN C C 13 176.84 0.05 . 1 . . . . A 750 ASN C . 30678 1 313 . 1 . 1 74 74 ASN CA C 13 54.41 0.05 . 1 . . . . A 750 ASN CA . 30678 1 314 . 1 . 1 74 74 ASN CB C 13 37.46 0.05 . 1 . . . . A 750 ASN CB . 30678 1 315 . 1 . 1 74 74 ASN N N 15 119.83 0.03 . 1 . . . . A 750 ASN N . 30678 1 316 . 1 . 1 75 75 GLY H H 1 8.41 0.01 . 1 . . . . A 751 GLY H . 30678 1 317 . 1 . 1 75 75 GLY C C 13 175.14 0.05 . 1 . . . . A 751 GLY C . 30678 1 318 . 1 . 1 75 75 GLY CA C 13 45.83 0.05 . 1 . . . . A 751 GLY CA . 30678 1 319 . 1 . 1 75 75 GLY N N 15 107.71 0.03 . 1 . . . . A 751 GLY N . 30678 1 320 . 1 . 1 76 76 SER H H 1 8.11 0.01 . 1 . . . . A 752 SER H . 30678 1 321 . 1 . 1 76 76 SER C C 13 175.6 0.05 . 1 . . . . A 752 SER C . 30678 1 322 . 1 . 1 76 76 SER CA C 13 60.55 0.05 . 1 . . . . A 752 SER CA . 30678 1 323 . 1 . 1 76 76 SER N N 15 116.65 0.03 . 1 . . . . A 752 SER N . 30678 1 324 . 1 . 1 77 77 LEU H H 1 8.35 0.01 . 1 . . . . A 753 LEU H . 30678 1 325 . 1 . 1 77 77 LEU C C 13 177.82 0.05 . 1 . . . . A 753 LEU C . 30678 1 326 . 1 . 1 77 77 LEU CA C 13 56.8 0.05 . 1 . . . . A 753 LEU CA . 30678 1 327 . 1 . 1 77 77 LEU N N 15 121.81 0.03 . 1 . . . . A 753 LEU N . 30678 1 328 . 1 . 1 78 78 ALA H H 1 8.02 0.01 . 1 . . . . A 754 ALA H . 30678 1 329 . 1 . 1 78 78 ALA C C 13 179.36 0.05 . 1 . . . . A 754 ALA C . 30678 1 330 . 1 . 1 78 78 ALA CA C 13 54.3 0.05 . 1 . . . . A 754 ALA CA . 30678 1 331 . 1 . 1 78 78 ALA CB C 13 18.34 0.05 . 1 . . . . A 754 ALA CB . 30678 1 332 . 1 . 1 78 78 ALA N N 15 120.12 0.03 . 1 . . . . A 754 ALA N . 30678 1 333 . 1 . 1 79 79 LEU H H 1 7.62 0.01 . 1 . . . . A 755 LEU H . 30678 1 334 . 1 . 1 79 79 LEU C C 13 178.83 0.05 . 1 . . . . A 755 LEU C . 30678 1 335 . 1 . 1 79 79 LEU CA C 13 56.77 0.05 . 1 . . . . A 755 LEU CA . 30678 1 336 . 1 . 1 79 79 LEU CB C 13 40.65 0.05 . 1 . . . . A 755 LEU CB . 30678 1 337 . 1 . 1 79 79 LEU N N 15 117.6 0.03 . 1 . . . . A 755 LEU N . 30678 1 338 . 1 . 1 80 80 ILE H H 1 7.79 0.01 . 1 . . . . A 756 ILE H . 30678 1 339 . 1 . 1 80 80 ILE C C 13 177.24 0.05 . 1 . . . . A 756 ILE C . 30678 1 340 . 1 . 1 80 80 ILE CA C 13 63.15 0.05 . 1 . . . . A 756 ILE CA . 30678 1 341 . 1 . 1 80 80 ILE N N 15 117.74 0.03 . 1 . . . . A 756 ILE N . 30678 1 342 . 1 . 1 81 81 TRP H H 1 8.25 0.01 . 1 . . . . A 757 TRP H . 30678 1 343 . 1 . 1 81 81 TRP C C 13 177.2 0.05 . 1 . . . . A 757 TRP C . 30678 1 344 . 1 . 1 81 81 TRP CA C 13 59.16 0.05 . 1 . . . . A 757 TRP CA . 30678 1 345 . 1 . 1 81 81 TRP N N 15 120.54 0.03 . 1 . . . . A 757 TRP N . 30678 1 346 . 1 . 1 82 82 ASP H H 1 8.2 0.01 . 1 . . . . A 758 ASP H . 30678 1 347 . 1 . 1 82 82 ASP C C 13 178.66 0.05 . 1 . . . . A 758 ASP C . 30678 1 348 . 1 . 1 82 82 ASP CA C 13 57.08 0.05 . 1 . . . . A 758 ASP CA . 30678 1 349 . 1 . 1 82 82 ASP CB C 13 39.87 0.05 . 1 . . . . A 758 ASP CB . 30678 1 350 . 1 . 1 82 82 ASP N N 15 117.62 0.03 . 1 . . . . A 758 ASP N . 30678 1 351 . 1 . 1 83 83 ASP H H 1 7.99 0.01 . 1 . . . . A 759 ASP H . 30678 1 352 . 1 . 1 83 83 ASP C C 13 178.52 0.05 . 1 . . . . A 759 ASP C . 30678 1 353 . 1 . 1 83 83 ASP CA C 13 56.97 0.05 . 1 . . . . A 759 ASP CA . 30678 1 354 . 1 . 1 83 83 ASP N N 15 119.78 0.03 . 1 . . . . A 759 ASP N . 30678 1 355 . 1 . 1 84 84 LEU H H 1 8.31 0.01 . 1 . . . . A 760 LEU H . 30678 1 356 . 1 . 1 84 84 LEU CA C 13 56.91 0.05 . 1 . . . . A 760 LEU CA . 30678 1 357 . 1 . 1 84 84 LEU N N 15 119.92 0.03 . 1 . . . . A 760 LEU N . 30678 1 358 . 1 . 1 85 85 ARG C C 13 177.77 0.05 . 1 . . . . A 761 ARG C . 30678 1 359 . 1 . 1 86 86 SER H H 1 7.9 0.01 . 1 . . . . A 762 SER H . 30678 1 360 . 1 . 1 86 86 SER C C 13 175.12 0.05 . 1 . . . . A 762 SER C . 30678 1 361 . 1 . 1 86 86 SER CA C 13 60.06 0.05 . 1 . . . . A 762 SER CA . 30678 1 362 . 1 . 1 86 86 SER N N 15 114 0.03 . 1 . . . . A 762 SER N . 30678 1 363 . 1 . 1 87 87 LEU H H 1 7.95 0.01 . 1 . . . . A 763 LEU H . 30678 1 364 . 1 . 1 87 87 LEU C C 13 178.25 0.05 . 1 . . . . A 763 LEU C . 30678 1 365 . 1 . 1 87 87 LEU CA C 13 56.38 0.05 . 1 . . . . A 763 LEU CA . 30678 1 366 . 1 . 1 87 87 LEU N N 15 121.51 0.03 . 1 . . . . A 763 LEU N . 30678 1 367 . 1 . 1 88 88 SER H H 1 8.31 0.01 . 1 . . . . A 764 SER H . 30678 1 368 . 1 . 1 88 88 SER CA C 13 60.31 0.05 . 1 . . . . A 764 SER CA . 30678 1 369 . 1 . 1 88 88 SER N N 15 116.38 0.03 . 1 . . . . A 764 SER N . 30678 1 370 . 1 . 1 93 93 HIS H H 1 7.98 0.01 . 1 . . . . A 769 HIS H . 30678 1 371 . 1 . 1 93 93 HIS C C 13 177.39 0.05 . 1 . . . . A 769 HIS C . 30678 1 372 . 1 . 1 93 93 HIS CA C 13 58.81 0.05 . 1 . . . . A 769 HIS CA . 30678 1 373 . 1 . 1 93 93 HIS N N 15 118.62 0.03 . 1 . . . . A 769 HIS N . 30678 1 374 . 1 . 1 94 94 ARG H H 1 7.73 0.01 . 1 . . . . A 770 ARG H . 30678 1 375 . 1 . 1 94 94 ARG C C 13 178.2 0.05 . 1 . . . . A 770 ARG C . 30678 1 376 . 1 . 1 94 94 ARG CA C 13 57.01 0.05 . 1 . . . . A 770 ARG CA . 30678 1 377 . 1 . 1 94 94 ARG N N 15 117.15 0.03 . 1 . . . . A 770 ARG N . 30678 1 378 . 1 . 1 95 95 LEU H H 1 7.98 0.01 . 1 . . . . A 771 LEU H . 30678 1 379 . 1 . 1 95 95 LEU C C 13 178.18 0.05 . 1 . . . . A 771 LEU C . 30678 1 380 . 1 . 1 95 95 LEU CA C 13 57.29 0.05 . 1 . . . . A 771 LEU CA . 30678 1 381 . 1 . 1 95 95 LEU N N 15 119.54 0.03 . 1 . . . . A 771 LEU N . 30678 1 382 . 1 . 1 96 96 ARG H H 1 8.24 0.01 . 1 . . . . A 772 ARG H . 30678 1 383 . 1 . 1 96 96 ARG C C 13 178.16 0.05 . 1 . . . . A 772 ARG C . 30678 1 384 . 1 . 1 96 96 ARG CA C 13 59.37 0.05 . 1 . . . . A 772 ARG CA . 30678 1 385 . 1 . 1 96 96 ARG N N 15 118.51 0.03 . 1 . . . . A 772 ARG N . 30678 1 386 . 1 . 1 97 97 ASP H H 1 7.91 0.01 . 1 . . . . A 773 ASP H . 30678 1 387 . 1 . 1 97 97 ASP C C 13 178.66 0.05 . 1 . . . . A 773 ASP C . 30678 1 388 . 1 . 1 97 97 ASP CA C 13 57.11 0.05 . 1 . . . . A 773 ASP CA . 30678 1 389 . 1 . 1 97 97 ASP CB C 13 39.24 0.05 . 1 . . . . A 773 ASP CB . 30678 1 390 . 1 . 1 97 97 ASP N N 15 118.9 0.03 . 1 . . . . A 773 ASP N . 30678 1 391 . 1 . 1 98 98 LEU H H 1 8.01 0.01 . 1 . . . . A 774 LEU H . 30678 1 392 . 1 . 1 98 98 LEU C C 13 178.35 0.05 . 1 . . . . A 774 LEU C . 30678 1 393 . 1 . 1 98 98 LEU CA C 13 57.29 0.05 . 1 . . . . A 774 LEU CA . 30678 1 394 . 1 . 1 98 98 LEU CB C 13 40.14 0.05 . 1 . . . . A 774 LEU CB . 30678 1 395 . 1 . 1 98 98 LEU N N 15 119.56 0.03 . 1 . . . . A 774 LEU N . 30678 1 396 . 1 . 1 99 99 LEU H H 1 8.36 0.01 . 1 . . . . A 775 LEU H . 30678 1 397 . 1 . 1 99 99 LEU C C 13 179.56 0.05 . 1 . . . . A 775 LEU C . 30678 1 398 . 1 . 1 99 99 LEU CA C 13 57.46 0.05 . 1 . . . . A 775 LEU CA . 30678 1 399 . 1 . 1 99 99 LEU CB C 13 39.85 0.05 . 1 . . . . A 775 LEU CB . 30678 1 400 . 1 . 1 99 99 LEU N N 15 118.29 0.03 . 1 . . . . A 775 LEU N . 30678 1 401 . 1 . 1 100 100 LEU H H 1 8.22 0.01 . 1 . . . . A 776 LEU H . 30678 1 402 . 1 . 1 100 100 LEU C C 13 179.48 0.05 . 1 . . . . A 776 LEU C . 30678 1 403 . 1 . 1 100 100 LEU CA C 13 57.67 0.05 . 1 . . . . A 776 LEU CA . 30678 1 404 . 1 . 1 100 100 LEU N N 15 121.2 0.03 . 1 . . . . A 776 LEU N . 30678 1 405 . 1 . 1 101 101 ILE H H 1 7.91 0.01 . 1 . . . . A 777 ILE H . 30678 1 406 . 1 . 1 101 101 ILE C C 13 177.7 0.05 . 1 . . . . A 777 ILE C . 30678 1 407 . 1 . 1 101 101 ILE CA C 13 64.65 0.05 . 1 . . . . A 777 ILE CA . 30678 1 408 . 1 . 1 101 101 ILE CB C 13 36.31 0.05 . 1 . . . . A 777 ILE CB . 30678 1 409 . 1 . 1 101 101 ILE N N 15 119.61 0.03 . 1 . . . . A 777 ILE N . 30678 1 410 . 1 . 1 102 102 VAL H H 1 8.28 0.01 . 1 . . . . A 778 VAL H . 30678 1 411 . 1 . 1 102 102 VAL C C 13 177.43 0.05 . 1 . . . . A 778 VAL C . 30678 1 412 . 1 . 1 102 102 VAL CA C 13 66.8 0.05 . 1 . . . . A 778 VAL CA . 30678 1 413 . 1 . 1 102 102 VAL CB C 13 30.48 0.05 . 1 . . . . A 778 VAL CB . 30678 1 414 . 1 . 1 102 102 VAL N N 15 118.07 0.03 . 1 . . . . A 778 VAL N . 30678 1 415 . 1 . 1 103 103 THR H H 1 8.33 0.01 . 1 . . . . A 779 THR H . 30678 1 416 . 1 . 1 103 103 THR C C 13 176.28 0.05 . 1 . . . . A 779 THR C . 30678 1 417 . 1 . 1 103 103 THR CA C 13 66.8 0.05 . 1 . . . . A 779 THR CA . 30678 1 418 . 1 . 1 103 103 THR N N 15 113.53 0.03 . 1 . . . . A 779 THR N . 30678 1 419 . 1 . 1 104 104 ARG H H 1 7.88 0.01 . 1 . . . . A 780 ARG H . 30678 1 420 . 1 . 1 104 104 ARG C C 13 178.76 0.05 . 1 . . . . A 780 ARG C . 30678 1 421 . 1 . 1 104 104 ARG CA C 13 57.88 0.05 . 1 . . . . A 780 ARG CA . 30678 1 422 . 1 . 1 104 104 ARG CB C 13 28.68 0.05 . 1 . . . . A 780 ARG CB . 30678 1 423 . 1 . 1 104 104 ARG N N 15 120.76 0.03 . 1 . . . . A 780 ARG N . 30678 1 424 . 1 . 1 105 105 ILE H H 1 8.13 0.01 . 1 . . . . A 781 ILE H . 30678 1 425 . 1 . 1 105 105 ILE C C 13 177.22 0.05 . 1 . . . . A 781 ILE C . 30678 1 426 . 1 . 1 105 105 ILE CA C 13 65.03 0.05 . 1 . . . . A 781 ILE CA . 30678 1 427 . 1 . 1 105 105 ILE CB C 13 36.28 0.05 . 1 . . . . A 781 ILE CB . 30678 1 428 . 1 . 1 105 105 ILE N N 15 119.23 0.03 . 1 . . . . A 781 ILE N . 30678 1 429 . 1 . 1 106 106 VAL H H 1 8.27 0.01 . 1 . . . . A 782 VAL H . 30678 1 430 . 1 . 1 106 106 VAL C C 13 178.42 0.05 . 1 . . . . A 782 VAL C . 30678 1 431 . 1 . 1 106 106 VAL CA C 13 66.59 0.05 . 1 . . . . A 782 VAL CA . 30678 1 432 . 1 . 1 106 106 VAL N N 15 118.57 0.03 . 1 . . . . A 782 VAL N . 30678 1 433 . 1 . 1 107 107 GLU H H 1 8.08 0.01 . 1 . . . . A 783 GLU H . 30678 1 434 . 1 . 1 107 107 GLU C C 13 179.22 0.05 . 1 . . . . A 783 GLU C . 30678 1 435 . 1 . 1 107 107 GLU CA C 13 58.85 0.05 . 1 . . . . A 783 GLU CA . 30678 1 436 . 1 . 1 107 107 GLU CB C 13 28.7 0.05 . 1 . . . . A 783 GLU CB . 30678 1 437 . 1 . 1 107 107 GLU N N 15 119.33 0.03 . 1 . . . . A 783 GLU N . 30678 1 438 . 1 . 1 108 108 LEU H H 1 7.97 0.01 . 1 . . . . A 784 LEU H . 30678 1 439 . 1 . 1 108 108 LEU C C 13 178.99 0.05 . 1 . . . . A 784 LEU C . 30678 1 440 . 1 . 1 108 108 LEU CA C 13 57.01 0.05 . 1 . . . . A 784 LEU CA . 30678 1 441 . 1 . 1 108 108 LEU CB C 13 41.26 0.05 . 1 . . . . A 784 LEU CB . 30678 1 442 . 1 . 1 108 108 LEU N N 15 119.1 0.03 . 1 . . . . A 784 LEU N . 30678 1 443 . 1 . 1 109 109 LEU H H 1 8.06 0.01 . 1 . . . . A 785 LEU H . 30678 1 444 . 1 . 1 109 109 LEU C C 13 177.87 0.05 . 1 . . . . A 785 LEU C . 30678 1 445 . 1 . 1 109 109 LEU CA C 13 55.79 0.05 . 1 . . . . A 785 LEU CA . 30678 1 446 . 1 . 1 109 109 LEU CB C 13 40.8 0.05 . 1 . . . . A 785 LEU CB . 30678 1 447 . 1 . 1 109 109 LEU N N 15 116.6 0.03 . 1 . . . . A 785 LEU N . 30678 1 448 . 1 . 1 110 110 GLY H H 1 7.87 0.01 . 1 . . . . A 786 GLY H . 30678 1 449 . 1 . 1 110 110 GLY C C 13 173.9 0.05 . 1 . . . . A 786 GLY C . 30678 1 450 . 1 . 1 110 110 GLY CA C 13 45.03 0.05 . 1 . . . . A 786 GLY CA . 30678 1 451 . 1 . 1 110 110 GLY N N 15 104.99 0.03 . 1 . . . . A 786 GLY N . 30678 1 452 . 1 . 1 111 111 ARG H H 1 7.66 0.01 . 1 . . . . A 787 ARG H . 30678 1 453 . 1 . 1 111 111 ARG C C 13 175.23 0.05 . 1 . . . . A 787 ARG C . 30678 1 454 . 1 . 1 111 111 ARG CA C 13 55.76 0.05 . 1 . . . . A 787 ARG CA . 30678 1 455 . 1 . 1 111 111 ARG CB C 13 29.46 0.05 . 1 . . . . A 787 ARG CB . 30678 1 456 . 1 . 1 111 111 ARG N N 15 119.88 0.03 . 1 . . . . A 787 ARG N . 30678 1 457 . 1 . 1 112 112 ARG H H 1 7.84 0.01 . 1 . . . . A 788 ARG H . 30678 1 458 . 1 . 1 112 112 ARG CA C 13 56.84 0.05 . 1 . . . . A 788 ARG CA . 30678 1 459 . 1 . 1 112 112 ARG CB C 13 30.5 0.05 . 1 . . . . A 788 ARG CB . 30678 1 460 . 1 . 1 112 112 ARG N N 15 126.72 0.03 . 1 . . . . A 788 ARG N . 30678 1 stop_ save_