data_36294 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36294 _Entry.Title ; membrane-bound Bax helix2-helix5 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-07 _Entry.Accession_date 2020-09-23 _Entry.Last_release_date 2020-09-23 _Entry.Original_release_date 2020-09-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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' 36294 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 O. Bo O. Y. . . 36294 2 L. Fujiao L. . . . 36294 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID APOPTOSIS . 36294 Bax . 36294 core-domain . 36294 dimer . 36294 membrane-bound . 36294 stability . 36294 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36294 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 233 36294 '15N chemical shifts' 77 36294 '1H chemical shifts' 77 36294 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-02-08 2019-11-07 update BMRB 'update entry citation' 36294 1 . . 2021-05-11 2019-11-07 original author 'original release' 36294 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36296 'transmembrane-domain of Bax' 36294 PDB 6L8V 'BMRB Entry Tracking System' 36294 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36294 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34101209 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An amphipathic Bax core dimer forms part of the apoptotic pore wall in the mitochondrial membrane ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full 'The EMBO journal' _Citation.Journal_volume 40 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1460-2075 _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 e106438 _Citation.Page_last e106438 _Citation.Year 2021 _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 Fujiao Lv F. . . . 36294 1 2 Fei Qi F. . . . 36294 1 3 Zhi Zhang Z. . . . 36294 1 4 Maorong Wen M. . . . 36294 1 5 Justin Kale J. . . . 36294 1 6 Alessandro Piai A. . . . 36294 1 7 Lingyu Du L. . . . 36294 1 8 Shuqing Wang S. . . . 36294 1 9 Liujuan Zhou L. . . . 36294 1 10 Yaqing Yang Y. . . . 36294 1 11 Bin Wu B. . . . 36294 1 12 Zhijun Liu Z. . . . 36294 1 13 Juan 'Del Rosario' J. . . . 36294 1 14 Justin Pogmore J. . . . 36294 1 15 James Chou J. J. . . 36294 1 16 David Andrews D. W. . . 36294 1 17 Jialing Lin J. . . . 36294 1 18 Bo OuYang B. . . . 36294 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36294 _Assembly.ID 1 _Assembly.Name 'Apoptosis regulator BAX' _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 . . . . . . 36294 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 36294 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36294 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Apoptosis regulator BAX' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPGSMDASTKKLSESLKRIG DELDSNMELQRMIAAVDTDS PREVFFRVAADMFSDGNFNW GRVVALFYFASKLVLKALST K ; _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 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'C62S, C126S' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8990.265 _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 'Bcl-2-like protein 4' common 36294 1 Bcl2-L-4 common 36294 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 . GLY . 36294 1 2 49 PRO . 36294 1 3 50 GLY . 36294 1 4 51 SER . 36294 1 5 52 MET . 36294 1 6 53 ASP . 36294 1 7 54 ALA . 36294 1 8 55 SER . 36294 1 9 56 THR . 36294 1 10 57 LYS . 36294 1 11 58 LYS . 36294 1 12 59 LEU . 36294 1 13 60 SER . 36294 1 14 61 GLU . 36294 1 15 62 SER . 36294 1 16 63 LEU . 36294 1 17 64 LYS . 36294 1 18 65 ARG . 36294 1 19 66 ILE . 36294 1 20 67 GLY . 36294 1 21 68 ASP . 36294 1 22 69 GLU . 36294 1 23 70 LEU . 36294 1 24 71 ASP . 36294 1 25 72 SER . 36294 1 26 73 ASN . 36294 1 27 74 MET . 36294 1 28 75 GLU . 36294 1 29 76 LEU . 36294 1 30 77 GLN . 36294 1 31 78 ARG . 36294 1 32 79 MET . 36294 1 33 80 ILE . 36294 1 34 81 ALA . 36294 1 35 82 ALA . 36294 1 36 83 VAL . 36294 1 37 84 ASP . 36294 1 38 85 THR . 36294 1 39 86 ASP . 36294 1 40 87 SER . 36294 1 41 88 PRO . 36294 1 42 89 ARG . 36294 1 43 90 GLU . 36294 1 44 91 VAL . 36294 1 45 92 PHE . 36294 1 46 93 PHE . 36294 1 47 94 ARG . 36294 1 48 95 VAL . 36294 1 49 96 ALA . 36294 1 50 97 ALA . 36294 1 51 98 ASP . 36294 1 52 99 MET . 36294 1 53 100 PHE . 36294 1 54 101 SER . 36294 1 55 102 ASP . 36294 1 56 103 GLY . 36294 1 57 104 ASN . 36294 1 58 105 PHE . 36294 1 59 106 ASN . 36294 1 60 107 TRP . 36294 1 61 108 GLY . 36294 1 62 109 ARG . 36294 1 63 110 VAL . 36294 1 64 111 VAL . 36294 1 65 112 ALA . 36294 1 66 113 LEU . 36294 1 67 114 PHE . 36294 1 68 115 TYR . 36294 1 69 116 PHE . 36294 1 70 117 ALA . 36294 1 71 118 SER . 36294 1 72 119 LYS . 36294 1 73 120 LEU . 36294 1 74 121 VAL . 36294 1 75 122 LEU . 36294 1 76 123 LYS . 36294 1 77 124 ALA . 36294 1 78 125 LEU . 36294 1 79 126 SER . 36294 1 80 127 THR . 36294 1 81 128 LYS . 36294 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 . GLY 1 1 36294 1 . PRO 2 2 36294 1 . GLY 3 3 36294 1 . SER 4 4 36294 1 . MET 5 5 36294 1 . ASP 6 6 36294 1 . ALA 7 7 36294 1 . SER 8 8 36294 1 . THR 9 9 36294 1 . LYS 10 10 36294 1 . LYS 11 11 36294 1 . LEU 12 12 36294 1 . SER 13 13 36294 1 . GLU 14 14 36294 1 . SER 15 15 36294 1 . LEU 16 16 36294 1 . LYS 17 17 36294 1 . ARG 18 18 36294 1 . ILE 19 19 36294 1 . GLY 20 20 36294 1 . ASP 21 21 36294 1 . GLU 22 22 36294 1 . LEU 23 23 36294 1 . ASP 24 24 36294 1 . SER 25 25 36294 1 . ASN 26 26 36294 1 . MET 27 27 36294 1 . GLU 28 28 36294 1 . LEU 29 29 36294 1 . GLN 30 30 36294 1 . ARG 31 31 36294 1 . MET 32 32 36294 1 . ILE 33 33 36294 1 . ALA 34 34 36294 1 . ALA 35 35 36294 1 . VAL 36 36 36294 1 . ASP 37 37 36294 1 . THR 38 38 36294 1 . ASP 39 39 36294 1 . SER 40 40 36294 1 . PRO 41 41 36294 1 . ARG 42 42 36294 1 . GLU 43 43 36294 1 . VAL 44 44 36294 1 . PHE 45 45 36294 1 . PHE 46 46 36294 1 . ARG 47 47 36294 1 . VAL 48 48 36294 1 . ALA 49 49 36294 1 . ALA 50 50 36294 1 . ASP 51 51 36294 1 . MET 52 52 36294 1 . PHE 53 53 36294 1 . SER 54 54 36294 1 . ASP 55 55 36294 1 . GLY 56 56 36294 1 . ASN 57 57 36294 1 . PHE 58 58 36294 1 . ASN 59 59 36294 1 . TRP 60 60 36294 1 . GLY 61 61 36294 1 . ARG 62 62 36294 1 . VAL 63 63 36294 1 . VAL 64 64 36294 1 . ALA 65 65 36294 1 . LEU 66 66 36294 1 . PHE 67 67 36294 1 . TYR 68 68 36294 1 . PHE 69 69 36294 1 . ALA 70 70 36294 1 . SER 71 71 36294 1 . LYS 72 72 36294 1 . LEU 73 73 36294 1 . VAL 74 74 36294 1 . LEU 75 75 36294 1 . LYS 76 76 36294 1 . ALA 77 77 36294 1 . LEU 78 78 36294 1 . SER 79 79 36294 1 . THR 80 80 36294 1 . LYS 81 81 36294 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 36294 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'BAX, BCL2L4' . 36294 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 36294 _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) . . . . . . . . . 36294 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36294 _Sample.ID 1 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.5 mM U-98% 15N;U-98% 13C;U-98% 2H human Bax core domain, 100 mM DMPC, 140 mM DHPC, 10 mM MES, 100 mM sodium chloride, 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 'human Bax core domain' '[U-98% 15N; U-98% 13C; U-98% 2H]' 1 $assembly 1 $entity_1 . protein 0.5 . . mM . . . . 36294 1 2 DHPC 'natural abundance' . . . . . . 140 . . mM . . . . 36294 1 3 DMPC 'natural abundance' . . . . . . 100 . . mM . . . . 36294 1 4 MES 'natural abundance' . . . . . buffer 10 . . mM . . . . 36294 1 5 'sodium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36294 1 6 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36294 1 7 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36294 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36294 _Sample.ID 2 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.6 mM U-98% 15N;U-98% 13C Bax a_2_a_5, 100 mM [U-2H] DMPC, 160 mM [U-2H] DHPC, 10 mM MES, 100 mM sodium chloride, 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 'Bax a_2_a_5' '[U-98% 15N; U-98% 13C]' 1 $assembly 1 $entity_1 . protein 0.6 . . mM . . . . 36294 2 2 DHPC [U-2H] . . . . . . 160 . . mM . . . . 36294 2 3 DMPC [U-2H] . . . . . . 100 . . mM . . . . 36294 2 4 MES 'natural abundance' . . . . . buffer 10 . . mM . . . . 36294 2 5 'sodium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36294 2 6 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36294 2 7 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36294 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 36294 _Sample.ID 3 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.4 mM U-98% 15N;U-2H Bax a_2_a_5, 120 mM [U-2H] DMPC, 200 mM [U-2H] DHPC, 10 mM MES, 100 mM sodium chloride, 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 'Bax a_2_a_5' 'U-98% 15N;U-2H' 1 $assembly 1 $entity_1 . . 0.4 . . mM . . . . 36294 3 2 DHPC [U-2H] . . . . . . 200 . . mM . . . . 36294 3 3 DMPC [U-2H] . . . . . . 120 . . mM . . . . 36294 3 4 MES 'natural abundance' . . . . . . 10 . . mM . . . . 36294 3 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 36294 3 6 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36294 3 7 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36294 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 36294 _Sample.ID 4 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.6 mM U-98% 15N;U-2H Bax a_2_a_5, 100 mM DMPC, 160 mM [U-2H] DHPC, 10 mM MES, 100 mM sodium chloride, 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 'Bax a_2_a_5' '[U-98% 15N; U-2H]' 1 $assembly 1 $entity_1 . protein 0.6 . . mM . . . . 36294 4 2 DHPC [U-2H] . . . . . . 160 . . mM . . . . 36294 4 3 DMPC 'natural abundance' . . . . . . 100 . . mM . . . . 36294 4 4 MES 'natural abundance' . . . . . buffer 10 . . mM . . . . 36294 4 5 'sodium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36294 4 6 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36294 4 7 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36294 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 36294 _Sample.ID 5 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.4 mM U-98% 15N;U-15% 13C Bax a_2_a_5, 80 mM DMPC, 140 mM DHPC, 10 mM MES, 100 mM sodium chloride, 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 'Bax a_2_a_5' '[U-98% 15N; U-15% 13C]' 1 $assembly 1 $entity_1 . protein 0.4 . . mM . . . . 36294 5 2 DHPC 'natural abundance' . . . . . . 140 . . mM . . . . 36294 5 3 DMPC 'natural abundance' . . . . . . 80 . . mM . . . . 36294 5 4 MES 'natural abundance' . . . . . buffer 10 . . mM . . . . 36294 5 5 'sodium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36294 5 6 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36294 5 7 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36294 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 36294 _Sample.ID 6 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.4 mM U-98% 13C Bax a_2_a_5, 120 mM [U-2H] DMPC, 200 mM [U-2H] DHPC, 10 mM MES, 100 mM sodium chloride, 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 'Bax a_2_a_5' '[U-98% 13C]' 1 $assembly 1 $entity_1 . protein 0.4 . . mM . . . . 36294 6 2 DHPC [U-2H] . . . . . . 200 . . mM . . . . 36294 6 3 DMPC [U-2H] . . . . . . 120 . . mM . . . . 36294 6 4 MES 'natural abundance' . . . . . buffer 10 . . mM . . . . 36294 6 5 'sodium chloride' 'natural abundance' . . . . . salt 100 . . mM . . . . 36294 6 6 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36294 6 7 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36294 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 36294 _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' 100 . mM 36294 1 pH 6.0 . pH 36294 1 pressure 1 . atm 36294 1 temperature 305 . K 36294 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36294 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36294 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36294 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36294 _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' . . 36294 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36294 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36294 _Software.ID 3 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 36294 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36294 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36294 _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' . . 36294 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36294 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36294 _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' . . 36294 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36294 5 'structure calculation' . 36294 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 36294 _Software.ID 6 _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.' . . 36294 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36294 6 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 36294 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 36294 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 36294 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36294 _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 . 600 . . . 36294 1 2 NMR_spectrometer_2 Bruker AVANCE . 900 . . . 36294 1 3 NMR_spectrometer_3 Agilent DD2 . 800 . . . 36294 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 36294 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D TROSY-HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36294 1 2 TROSY-HNCA no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36294 1 3 TROSY-HNCOCA no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36294 1 4 TROSY-HNCACO no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36294 1 5 TROSY-HNCO no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36294 1 6 '3D 15N NOE-TROSY-HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36294 1 7 '3D 15N NOE-TROSY-HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36294 1 8 '3D 13C NOE-HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36294 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36294 1 10 '3D 15N NOE-TROSY-HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36294 1 11 '2D TROSY-HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36294 1 12 '3D 15N NOE-TROSY-HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36294 1 13 '2D TROSY-HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36294 1 14 '2D 1H-13C HSQC' no . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 36294 1 15 TROSY-HNCACB no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36294 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 36294 _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 0.251449530 . . . . . 36294 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36294 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36294 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 36294 _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 TROSY-HSQC' 1 $sample_1 isotropic 36294 1 2 TROSY-HNCA 1 $sample_1 isotropic 36294 1 3 TROSY-HNCOCA 1 $sample_1 isotropic 36294 1 4 TROSY-HNCACO 1 $sample_1 isotropic 36294 1 5 TROSY-HNCO 1 $sample_1 isotropic 36294 1 6 '3D 15N NOE-TROSY-HSQC' 1 $sample_1 isotropic 36294 1 7 '3D 15N NOE-TROSY-HSQC' 2 $sample_2 isotropic 36294 1 8 '3D 13C NOE-HSQC' 2 $sample_2 isotropic 36294 1 9 '2D 1H-13C HSQC' 2 $sample_2 isotropic 36294 1 10 '3D 15N NOE-TROSY-HSQC' 3 $sample_3 isotropic 36294 1 11 '2D TROSY-HSQC' 3 $sample_3 isotropic 36294 1 12 '3D 15N NOE-TROSY-HSQC' 4 $sample_4 isotropic 36294 1 13 '2D TROSY-HSQC' 4 $sample_4 isotropic 36294 1 14 '2D 1H-13C HSQC' 5 $sample_5 isotropic 36294 1 15 TROSY-HNCACB 1 $sample_1 isotropic 36294 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 PRO C C 13 176.96 0.3 . 1 . . . . A 49 PRO C . 36294 1 2 . 1 . 1 2 2 PRO CA C 13 62.77 0.3 . 1 . . . . A 49 PRO CA . 36294 1 3 . 1 . 1 2 2 PRO CB C 13 31.02 0.3 . 1 . . . . A 49 PRO CB . 36294 1 4 . 1 . 1 3 3 GLY H H 1 8.59 0.03 . 1 . . . . A 50 GLY H . 36294 1 5 . 1 . 1 3 3 GLY C C 13 173.96 0.3 . 1 . . . . A 50 GLY C . 36294 1 6 . 1 . 1 3 3 GLY CA C 13 44.49 0.3 . 1 . . . . A 50 GLY CA . 36294 1 7 . 1 . 1 3 3 GLY N N 15 110.48 0.3 . 1 . . . . A 50 GLY N . 36294 1 8 . 1 . 1 4 4 SER H H 1 8.15 0.03 . 1 . . . . A 51 SER H . 36294 1 9 . 1 . 1 4 4 SER C C 13 174.54 0.3 . 1 . . . . A 51 SER C . 36294 1 10 . 1 . 1 4 4 SER CA C 13 57.89 0.3 . 1 . . . . A 51 SER CA . 36294 1 11 . 1 . 1 4 4 SER CB C 13 62.65 0.3 . 1 . . . . A 51 SER CB . 36294 1 12 . 1 . 1 4 4 SER N N 15 116.37 0.3 . 1 . . . . A 51 SER N . 36294 1 13 . 1 . 1 5 5 MET H H 1 8.44 0.03 . 1 . . . . A 52 MET H . 36294 1 14 . 1 . 1 5 5 MET C C 13 176.03 0.3 . 1 . . . . A 52 MET C . 36294 1 15 . 1 . 1 5 5 MET CA C 13 55.25 0.3 . 1 . . . . A 52 MET CA . 36294 1 16 . 1 . 1 5 5 MET CB C 13 31.90 0.3 . 1 . . . . A 52 MET CB . 36294 1 17 . 1 . 1 5 5 MET N N 15 122.90 0.3 . 1 . . . . A 52 MET N . 36294 1 18 . 1 . 1 6 6 ASP H H 1 8.24 0.03 . 1 . . . . A 53 ASP H . 36294 1 19 . 1 . 1 6 6 ASP C C 13 176.03 0.3 . 1 . . . . A 53 ASP C . 36294 1 20 . 1 . 1 6 6 ASP CA C 13 54.34 0.3 . 1 . . . . A 53 ASP CA . 36294 1 21 . 1 . 1 6 6 ASP CB C 13 40.39 0.3 . 1 . . . . A 53 ASP CB . 36294 1 22 . 1 . 1 6 6 ASP N N 15 122.58 0.3 . 1 . . . . A 53 ASP N . 36294 1 23 . 1 . 1 7 7 ALA H H 1 8.31 0.03 . 1 . . . . A 54 ALA H . 36294 1 24 . 1 . 1 7 7 ALA C C 13 179.58 0.3 . 1 . . . . A 54 ALA C . 36294 1 25 . 1 . 1 7 7 ALA CA C 13 53.83 0.3 . 1 . . . . A 54 ALA CA . 36294 1 26 . 1 . 1 7 7 ALA CB C 13 17.55 0.3 . 1 . . . . A 54 ALA CB . 36294 1 27 . 1 . 1 7 7 ALA N N 15 123.86 0.3 . 1 . . . . A 54 ALA N . 36294 1 28 . 1 . 1 8 8 SER H H 1 8.36 0.03 . 1 . . . . A 55 SER H . 36294 1 29 . 1 . 1 8 8 SER C C 13 176.42 0.3 . 1 . . . . A 55 SER C . 36294 1 30 . 1 . 1 8 8 SER CA C 13 60.43 0.3 . 1 . . . . A 55 SER CA . 36294 1 31 . 1 . 1 8 8 SER CB C 13 61.96 0.3 . 1 . . . . A 55 SER CB . 36294 1 32 . 1 . 1 8 8 SER N N 15 115.30 0.3 . 1 . . . . A 55 SER N . 36294 1 33 . 1 . 1 9 9 THR H H 1 8.15 0.03 . 1 . . . . A 56 THR H . 36294 1 34 . 1 . 1 9 9 THR C C 13 175.39 0.3 . 1 . . . . A 56 THR C . 36294 1 35 . 1 . 1 9 9 THR CA C 13 64.90 0.3 . 1 . . . . A 56 THR CA . 36294 1 36 . 1 . 1 9 9 THR CB C 13 67.06 0.3 . 1 . . . . A 56 THR CB . 36294 1 37 . 1 . 1 9 9 THR N N 15 118.41 0.3 . 1 . . . . A 56 THR N . 36294 1 38 . 1 . 1 10 10 LYS H H 1 7.86 0.03 . 1 . . . . A 57 LYS H . 36294 1 39 . 1 . 1 10 10 LYS C C 13 177.90 0.3 . 1 . . . . A 57 LYS C . 36294 1 40 . 1 . 1 10 10 LYS CA C 13 58.10 0.3 . 1 . . . . A 57 LYS CA . 36294 1 41 . 1 . 1 10 10 LYS CB C 13 30.96 0.3 . 1 . . . . A 57 LYS CB . 36294 1 42 . 1 . 1 10 10 LYS N N 15 123.65 0.3 . 1 . . . . A 57 LYS N . 36294 1 43 . 1 . 1 11 11 LYS H H 1 7.82 0.03 . 1 . . . . A 58 LYS H . 36294 1 44 . 1 . 1 11 11 LYS C C 13 179.17 0.3 . 1 . . . . A 58 LYS C . 36294 1 45 . 1 . 1 11 11 LYS CA C 13 58.44 0.3 . 1 . . . . A 58 LYS CA . 36294 1 46 . 1 . 1 11 11 LYS CB C 13 31.03 0.3 . 1 . . . . A 58 LYS CB . 36294 1 47 . 1 . 1 11 11 LYS N N 15 119.15 0.3 . 1 . . . . A 58 LYS N . 36294 1 48 . 1 . 1 12 12 LEU H H 1 7.62 0.03 . 1 . . . . A 59 LEU H . 36294 1 49 . 1 . 1 12 12 LEU C C 13 177.47 0.3 . 1 . . . . A 59 LEU C . 36294 1 50 . 1 . 1 12 12 LEU CA C 13 57.28 0.3 . 1 . . . . A 59 LEU CA . 36294 1 51 . 1 . 1 12 12 LEU CB C 13 40.08 0.3 . 1 . . . . A 59 LEU CB . 36294 1 52 . 1 . 1 12 12 LEU N N 15 122.58 0.3 . 1 . . . . A 59 LEU N . 36294 1 53 . 1 . 1 13 13 SER H H 1 8.40 0.03 . 1 . . . . A 60 SER H . 36294 1 54 . 1 . 1 13 13 SER C C 13 176.28 0.3 . 1 . . . . A 60 SER C . 36294 1 55 . 1 . 1 13 13 SER CA C 13 61.03 0.3 . 1 . . . . A 60 SER CA . 36294 1 56 . 1 . 1 13 13 SER CB C 13 62.50 0.3 . 1 . . . . A 60 SER CB . 36294 1 57 . 1 . 1 13 13 SER N N 15 115.30 0.3 . 1 . . . . A 60 SER N . 36294 1 58 . 1 . 1 14 14 GLU H H 1 8.19 0.03 . 1 . . . . A 61 GLU H . 36294 1 59 . 1 . 1 14 14 GLU C C 13 178.96 0.3 . 1 . . . . A 61 GLU C . 36294 1 60 . 1 . 1 14 14 GLU CA C 13 58.34 0.3 . 1 . . . . A 61 GLU CA . 36294 1 61 . 1 . 1 14 14 GLU CB C 13 28.34 0.3 . 1 . . . . A 61 GLU CB . 36294 1 62 . 1 . 1 14 14 GLU N N 15 119.48 0.3 . 1 . . . . A 61 GLU N . 36294 1 63 . 1 . 1 15 15 SER H H 1 7.87 0.03 . 1 . . . . A 62 SER H . 36294 1 64 . 1 . 1 15 15 SER C C 13 177.24 0.3 . 1 . . . . A 62 SER C . 36294 1 65 . 1 . 1 15 15 SER CA C 13 61.63 0.3 . 1 . . . . A 62 SER CA . 36294 1 66 . 1 . 1 15 15 SER CB C 13 60.71 0.3 . 1 . . . . A 62 SER CB . 36294 1 67 . 1 . 1 15 15 SER N N 15 116.37 0.3 . 1 . . . . A 62 SER N . 36294 1 68 . 1 . 1 16 16 LEU H H 1 8.31 0.03 . 1 . . . . A 63 LEU H . 36294 1 69 . 1 . 1 16 16 LEU C C 13 178.45 0.3 . 1 . . . . A 63 LEU C . 36294 1 70 . 1 . 1 16 16 LEU CA C 13 57.22 0.3 . 1 . . . . A 63 LEU CA . 36294 1 71 . 1 . 1 16 16 LEU CB C 13 40.53 0.3 . 1 . . . . A 63 LEU CB . 36294 1 72 . 1 . 1 16 16 LEU N N 15 121.30 0.3 . 1 . . . . A 63 LEU N . 36294 1 73 . 1 . 1 17 17 LYS H H 1 8.15 0.03 . 1 . . . . A 64 LYS H . 36294 1 74 . 1 . 1 17 17 LYS C C 13 179.39 0.3 . 1 . . . . A 64 LYS C . 36294 1 75 . 1 . 1 17 17 LYS CA C 13 57.74 0.3 . 1 . . . . A 64 LYS CA . 36294 1 76 . 1 . 1 17 17 LYS CB C 13 28.72 0.3 . 1 . . . . A 64 LYS CB . 36294 1 77 . 1 . 1 17 17 LYS N N 15 116.37 0.3 . 1 . . . . A 64 LYS N . 36294 1 78 . 1 . 1 18 18 ARG H H 1 8.27 0.03 . 1 . . . . A 65 ARG H . 36294 1 79 . 1 . 1 18 18 ARG C C 13 178.92 0.3 . 1 . . . . A 65 ARG C . 36294 1 80 . 1 . 1 18 18 ARG CA C 13 58.60 0.3 . 1 . . . . A 65 ARG CA . 36294 1 81 . 1 . 1 18 18 ARG CB C 13 28.68 0.3 . 1 . . . . A 65 ARG CB . 36294 1 82 . 1 . 1 18 18 ARG N N 15 120.44 0.3 . 1 . . . . A 65 ARG N . 36294 1 83 . 1 . 1 19 19 ILE H H 1 7.98 0.03 . 1 . . . . A 66 ILE H . 36294 1 84 . 1 . 1 19 19 ILE C C 13 178.07 0.3 . 1 . . . . A 66 ILE C . 36294 1 85 . 1 . 1 19 19 ILE CA C 13 63.99 0.3 . 1 . . . . A 66 ILE CA . 36294 1 86 . 1 . 1 19 19 ILE CB C 13 37.37 0.3 . 1 . . . . A 66 ILE CB . 36294 1 87 . 1 . 1 19 19 ILE N N 15 119.69 0.3 . 1 . . . . A 66 ILE N . 36294 1 88 . 1 . 1 20 20 GLY H H 1 8.19 0.03 . 1 . . . . A 67 GLY H . 36294 1 89 . 1 . 1 20 20 GLY C C 13 174.23 0.3 . 1 . . . . A 67 GLY C . 36294 1 90 . 1 . 1 20 20 GLY CA C 13 46.83 0.3 . 1 . . . . A 67 GLY CA . 36294 1 91 . 1 . 1 20 20 GLY N N 15 106.74 0.3 . 1 . . . . A 67 GLY N . 36294 1 92 . 1 . 1 21 21 ASP H H 1 8.79 0.03 . 1 . . . . A 68 ASP H . 36294 1 93 . 1 . 1 21 21 ASP C C 13 179.46 0.3 . 1 . . . . A 68 ASP C . 36294 1 94 . 1 . 1 21 21 ASP CA C 13 56.57 0.3 . 1 . . . . A 68 ASP CA . 36294 1 95 . 1 . 1 21 21 ASP CB C 13 38.06 0.3 . 1 . . . . A 68 ASP CB . 36294 1 96 . 1 . 1 21 21 ASP N N 15 123.44 0.3 . 1 . . . . A 68 ASP N . 36294 1 97 . 1 . 1 22 22 GLU H H 1 8.47 0.03 . 1 . . . . A 69 GLU H . 36294 1 98 . 1 . 1 22 22 GLU C C 13 178.76 0.3 . 1 . . . . A 69 GLU C . 36294 1 99 . 1 . 1 22 22 GLU CA C 13 58.36 0.3 . 1 . . . . A 69 GLU CA . 36294 1 100 . 1 . 1 22 22 GLU CB C 13 28.12 0.3 . 1 . . . . A 69 GLU CB . 36294 1 101 . 1 . 1 22 22 GLU N N 15 122.90 0.3 . 1 . . . . A 69 GLU N . 36294 1 102 . 1 . 1 23 23 LEU H H 1 7.63 0.03 . 1 . . . . A 70 LEU H . 36294 1 103 . 1 . 1 23 23 LEU C C 13 177.75 0.3 . 1 . . . . A 70 LEU C . 36294 1 104 . 1 . 1 23 23 LEU CA C 13 57.49 0.3 . 1 . . . . A 70 LEU CA . 36294 1 105 . 1 . 1 23 23 LEU CB C 13 40.45 0.3 . 1 . . . . A 70 LEU CB . 36294 1 106 . 1 . 1 23 23 LEU N N 15 121.40 0.3 . 1 . . . . A 70 LEU N . 36294 1 107 . 1 . 1 24 24 ASP H H 1 7.61 0.03 . 1 . . . . A 71 ASP H . 36294 1 108 . 1 . 1 24 24 ASP C C 13 176.26 0.3 . 1 . . . . A 71 ASP C . 36294 1 109 . 1 . 1 24 24 ASP CA C 13 55.66 0.3 . 1 . . . . A 71 ASP CA . 36294 1 110 . 1 . 1 24 24 ASP CB C 13 41.72 0.3 . 1 . . . . A 71 ASP CB . 36294 1 111 . 1 . 1 24 24 ASP N N 15 115.84 0.3 . 1 . . . . A 71 ASP N . 36294 1 112 . 1 . 1 25 25 SER H H 1 7.72 0.03 . 1 . . . . A 72 SER H . 36294 1 113 . 1 . 1 25 25 SER C C 13 173.48 0.3 . 1 . . . . A 72 SER C . 36294 1 114 . 1 . 1 25 25 SER CA C 13 57.38 0.3 . 1 . . . . A 72 SER CA . 36294 1 115 . 1 . 1 25 25 SER CB C 13 63.40 0.3 . 1 . . . . A 72 SER CB . 36294 1 116 . 1 . 1 25 25 SER N N 15 110.38 0.3 . 1 . . . . A 72 SER N . 36294 1 117 . 1 . 1 26 26 ASN H H 1 7.25 0.03 . 1 . . . . A 73 ASN H . 36294 1 118 . 1 . 1 26 26 ASN C C 13 175.32 0.3 . 1 . . . . A 73 ASN C . 36294 1 119 . 1 . 1 26 26 ASN CA C 13 53.22 0.3 . 1 . . . . A 73 ASN CA . 36294 1 120 . 1 . 1 26 26 ASN CB C 13 36.88 0.3 . 1 . . . . A 73 ASN CB . 36294 1 121 . 1 . 1 26 26 ASN N N 15 121.62 0.3 . 1 . . . . A 73 ASN N . 36294 1 122 . 1 . 1 27 27 MET H H 1 8.72 0.03 . 1 . . . . A 74 MET H . 36294 1 123 . 1 . 1 27 27 MET C C 13 177.96 0.3 . 1 . . . . A 74 MET C . 36294 1 124 . 1 . 1 27 27 MET CA C 13 57.08 0.3 . 1 . . . . A 74 MET CA . 36294 1 125 . 1 . 1 27 27 MET CB C 13 30.81 0.3 . 1 . . . . A 74 MET CB . 36294 1 126 . 1 . 1 27 27 MET N N 15 129.22 0.3 . 1 . . . . A 74 MET N . 36294 1 127 . 1 . 1 28 28 GLU H H 1 8.32 0.03 . 1 . . . . A 75 GLU H . 36294 1 128 . 1 . 1 28 28 GLU C C 13 178.41 0.3 . 1 . . . . A 75 GLU C . 36294 1 129 . 1 . 1 28 28 GLU CA C 13 58.60 0.3 . 1 . . . . A 75 GLU CA . 36294 1 130 . 1 . 1 28 28 GLU CB C 13 28.12 0.3 . 1 . . . . A 75 GLU CB . 36294 1 131 . 1 . 1 28 28 GLU N N 15 122.04 0.3 . 1 . . . . A 75 GLU N . 36294 1 132 . 1 . 1 29 29 LEU H H 1 7.97 0.03 . 1 . . . . A 76 LEU H . 36294 1 133 . 1 . 1 29 29 LEU C C 13 178.21 0.3 . 1 . . . . A 76 LEU C . 36294 1 134 . 1 . 1 29 29 LEU CA C 13 56.98 0.3 . 1 . . . . A 76 LEU CA . 36294 1 135 . 1 . 1 29 29 LEU CB C 13 40.08 0.3 . 1 . . . . A 76 LEU CB . 36294 1 136 . 1 . 1 29 29 LEU N N 15 121.40 0.3 . 1 . . . . A 76 LEU N . 36294 1 137 . 1 . 1 30 30 GLN H H 1 8.34 0.03 . 1 . . . . A 77 GLN H . 36294 1 138 . 1 . 1 30 30 GLN C C 13 176.54 0.3 . 1 . . . . A 77 GLN C . 36294 1 139 . 1 . 1 30 30 GLN CA C 13 59.72 0.3 . 1 . . . . A 77 GLN CA . 36294 1 140 . 1 . 1 30 30 GLN CB C 13 31.61 0.3 . 1 . . . . A 77 GLN CB . 36294 1 141 . 1 . 1 30 30 GLN N N 15 119.80 0.3 . 1 . . . . A 77 GLN N . 36294 1 142 . 1 . 1 31 31 ARG H H 1 7.61 0.03 . 1 . . . . A 78 ARG H . 36294 1 143 . 1 . 1 31 31 ARG C C 13 178.57 0.3 . 1 . . . . A 78 ARG C . 36294 1 144 . 1 . 1 31 31 ARG CA C 13 58.70 0.3 . 1 . . . . A 78 ARG CA . 36294 1 145 . 1 . 1 31 31 ARG CB C 13 28.42 0.3 . 1 . . . . A 78 ARG CB . 36294 1 146 . 1 . 1 31 31 ARG N N 15 118.51 0.3 . 1 . . . . A 78 ARG N . 36294 1 147 . 1 . 1 32 32 MET H H 1 7.95 0.03 . 1 . . . . A 79 MET H . 36294 1 148 . 1 . 1 32 32 MET C C 13 178.64 0.3 . 1 . . . . A 79 MET C . 36294 1 149 . 1 . 1 32 32 MET CA C 13 58.81 0.3 . 1 . . . . A 79 MET CA . 36294 1 150 . 1 . 1 32 32 MET CB C 13 33.36 0.3 . 1 . . . . A 79 MET CB . 36294 1 151 . 1 . 1 32 32 MET N N 15 119.65 0.3 . 1 . . . . A 79 MET N . 36294 1 152 . 1 . 1 33 33 ILE H H 1 8.23 0.03 . 1 . . . . A 80 ILE H . 36294 1 153 . 1 . 1 33 33 ILE C C 13 177.39 0.3 . 1 . . . . A 80 ILE C . 36294 1 154 . 1 . 1 33 33 ILE CA C 13 65.10 0.3 . 1 . . . . A 80 ILE CA . 36294 1 155 . 1 . 1 33 33 ILE CB C 13 36.72 0.3 . 1 . . . . A 80 ILE CB . 36294 1 156 . 1 . 1 33 33 ILE N N 15 119.90 0.3 . 1 . . . . A 80 ILE N . 36294 1 157 . 1 . 1 34 34 ALA H H 1 8.00 0.03 . 1 . . . . A 81 ALA H . 36294 1 158 . 1 . 1 34 34 ALA C C 13 177.94 0.3 . 1 . . . . A 81 ALA C . 36294 1 159 . 1 . 1 34 34 ALA CA C 13 53.52 0.3 . 1 . . . . A 81 ALA CA . 36294 1 160 . 1 . 1 34 34 ALA CB C 13 17.15 0.3 . 1 . . . . A 81 ALA CB . 36294 1 161 . 1 . 1 34 34 ALA N N 15 121.40 0.3 . 1 . . . . A 81 ALA N . 36294 1 162 . 1 . 1 35 35 ALA H H 1 7.36 0.03 . 1 . . . . A 82 ALA H . 36294 1 163 . 1 . 1 35 35 ALA C C 13 177.71 0.3 . 1 . . . . A 82 ALA C . 36294 1 164 . 1 . 1 35 35 ALA CA C 13 52.00 0.3 . 1 . . . . A 82 ALA CA . 36294 1 165 . 1 . 1 35 35 ALA CB C 13 17.97 0.3 . 1 . . . . A 82 ALA CB . 36294 1 166 . 1 . 1 35 35 ALA N N 15 118.30 0.3 . 1 . . . . A 82 ALA N . 36294 1 167 . 1 . 1 36 36 VAL H H 1 7.20 0.03 . 1 . . . . A 83 VAL H . 36294 1 168 . 1 . 1 36 36 VAL C C 13 175.05 0.3 . 1 . . . . A 83 VAL C . 36294 1 169 . 1 . 1 36 36 VAL CA C 13 61.75 0.3 . 1 . . . . A 83 VAL CA . 36294 1 170 . 1 . 1 36 36 VAL CB C 13 30.73 0.3 . 1 . . . . A 83 VAL CB . 36294 1 171 . 1 . 1 36 36 VAL N N 15 116.26 0.3 . 1 . . . . A 83 VAL N . 36294 1 172 . 1 . 1 37 37 ASP H H 1 8.01 0.03 . 1 . . . . A 84 ASP H . 36294 1 173 . 1 . 1 37 37 ASP C C 13 176.14 0.3 . 1 . . . . A 84 ASP C . 36294 1 174 . 1 . 1 37 37 ASP CA C 13 54.13 0.3 . 1 . . . . A 84 ASP CA . 36294 1 175 . 1 . 1 37 37 ASP CB C 13 40.68 0.3 . 1 . . . . A 84 ASP CB . 36294 1 176 . 1 . 1 37 37 ASP N N 15 124.94 0.3 . 1 . . . . A 84 ASP N . 36294 1 177 . 1 . 1 38 38 THR H H 1 8.03 0.03 . 1 . . . . A 85 THR H . 36294 1 178 . 1 . 1 38 38 THR C C 13 174.11 0.3 . 1 . . . . A 85 THR C . 36294 1 179 . 1 . 1 38 38 THR CA C 13 61.45 0.3 . 1 . . . . A 85 THR CA . 36294 1 180 . 1 . 1 38 38 THR CB C 13 68.55 0.3 . 1 . . . . A 85 THR CB . 36294 1 181 . 1 . 1 38 38 THR N N 15 115.19 0.3 . 1 . . . . A 85 THR N . 36294 1 182 . 1 . 1 39 39 ASP H H 1 8.18 0.03 . 1 . . . . A 86 ASP H . 36294 1 183 . 1 . 1 39 39 ASP C C 13 175.99 0.3 . 1 . . . . A 86 ASP C . 36294 1 184 . 1 . 1 39 39 ASP CA C 13 54.84 0.3 . 1 . . . . A 86 ASP CA . 36294 1 185 . 1 . 1 39 39 ASP CB C 13 40.39 0.3 . 1 . . . . A 86 ASP CB . 36294 1 186 . 1 . 1 39 39 ASP N N 15 122.26 0.3 . 1 . . . . A 86 ASP N . 36294 1 187 . 1 . 1 40 40 SER H H 1 8.19 0.03 . 1 . . . . A 87 SER H . 36294 1 188 . 1 . 1 40 40 SER C C 13 172.20 0.3 . 1 . . . . A 87 SER C . 36294 1 189 . 1 . 1 40 40 SER CA C 13 54.62 0.3 . 1 . . . . A 87 SER CA . 36294 1 190 . 1 . 1 40 40 SER CB C 13 62.65 0.3 . 1 . . . . A 87 SER CB . 36294 1 191 . 1 . 1 40 40 SER N N 15 114.55 0.3 . 1 . . . . A 87 SER N . 36294 1 192 . 1 . 1 41 41 PRO C C 13 177.35 0.3 . 1 . . . . A 88 PRO C . 36294 1 193 . 1 . 1 41 41 PRO CA C 13 64.50 0.3 . 1 . . . . A 88 PRO CA . 36294 1 194 . 1 . 1 41 41 PRO CB C 13 30.73 0.3 . 1 . . . . A 88 PRO CB . 36294 1 195 . 1 . 1 42 42 ARG H H 1 8.45 0.03 . 1 . . . . A 89 ARG H . 36294 1 196 . 1 . 1 42 42 ARG C C 13 176.85 0.3 . 1 . . . . A 89 ARG C . 36294 1 197 . 1 . 1 42 42 ARG CA C 13 59.52 0.3 . 1 . . . . A 89 ARG CA . 36294 1 198 . 1 . 1 42 42 ARG CB C 13 28.27 0.3 . 1 . . . . A 89 ARG CB . 36294 1 199 . 1 . 1 42 42 ARG N N 15 118.41 0.3 . 1 . . . . A 89 ARG N . 36294 1 200 . 1 . 1 43 43 GLU H H 1 7.82 0.03 . 1 . . . . A 90 GLU H . 36294 1 201 . 1 . 1 43 43 GLU C C 13 179.15 0.3 . 1 . . . . A 90 GLU C . 36294 1 202 . 1 . 1 43 43 GLU CA C 13 58.08 0.3 . 1 . . . . A 90 GLU CA . 36294 1 203 . 1 . 1 43 43 GLU CB C 13 28.19 0.3 . 1 . . . . A 90 GLU CB . 36294 1 204 . 1 . 1 43 43 GLU N N 15 119.15 0.3 . 1 . . . . A 90 GLU N . 36294 1 205 . 1 . 1 44 44 VAL H H 1 7.82 0.03 . 1 . . . . A 91 VAL H . 36294 1 206 . 1 . 1 44 44 VAL C C 13 176.93 0.3 . 1 . . . . A 91 VAL C . 36294 1 207 . 1 . 1 44 44 VAL CA C 13 65.91 0.3 . 1 . . . . A 91 VAL CA . 36294 1 208 . 1 . 1 44 44 VAL CB C 13 31.02 0.3 . 1 . . . . A 91 VAL CB . 36294 1 209 . 1 . 1 44 44 VAL N N 15 119.15 0.3 . 1 . . . . A 91 VAL N . 36294 1 210 . 1 . 1 45 45 PHE H H 1 8.46 0.03 . 1 . . . . A 92 PHE H . 36294 1 211 . 1 . 1 45 45 PHE C C 13 175.95 0.3 . 1 . . . . A 92 PHE C . 36294 1 212 . 1 . 1 45 45 PHE CA C 13 62.16 0.3 . 1 . . . . A 92 PHE CA . 36294 1 213 . 1 . 1 45 45 PHE CB C 13 38.05 0.3 . 1 . . . . A 92 PHE CB . 36294 1 214 . 1 . 1 45 45 PHE N N 15 119.90 0.3 . 1 . . . . A 92 PHE N . 36294 1 215 . 1 . 1 46 46 PHE H H 1 8.26 0.03 . 1 . . . . A 93 PHE H . 36294 1 216 . 1 . 1 46 46 PHE C C 13 177.55 0.3 . 1 . . . . A 93 PHE C . 36294 1 217 . 1 . 1 46 46 PHE CA C 13 60.84 0.3 . 1 . . . . A 93 PHE CA . 36294 1 218 . 1 . 1 46 46 PHE CB C 13 37.37 0.3 . 1 . . . . A 93 PHE CB . 36294 1 219 . 1 . 1 46 46 PHE N N 15 116.16 0.3 . 1 . . . . A 93 PHE N . 36294 1 220 . 1 . 1 47 47 ARG H H 1 8.13 0.03 . 1 . . . . A 94 ARG H . 36294 1 221 . 1 . 1 47 47 ARG C C 13 178.64 0.3 . 1 . . . . A 94 ARG C . 36294 1 222 . 1 . 1 47 47 ARG CA C 13 58.70 0.3 . 1 . . . . A 94 ARG CA . 36294 1 223 . 1 . 1 47 47 ARG CB C 13 28.44 0.3 . 1 . . . . A 94 ARG CB . 36294 1 224 . 1 . 1 47 47 ARG N N 15 120.76 0.3 . 1 . . . . A 94 ARG N . 36294 1 225 . 1 . 1 48 48 VAL H H 1 8.34 0.03 . 1 . . . . A 95 VAL H . 36294 1 226 . 1 . 1 48 48 VAL C C 13 177.15 0.3 . 1 . . . . A 95 VAL C . 36294 1 227 . 1 . 1 48 48 VAL CA C 13 65.31 0.3 . 1 . . . . A 95 VAL CA . 36294 1 228 . 1 . 1 48 48 VAL CB C 13 30.63 0.3 . 1 . . . . A 95 VAL CB . 36294 1 229 . 1 . 1 48 48 VAL N N 15 120.97 0.3 . 1 . . . . A 95 VAL N . 36294 1 230 . 1 . 1 49 49 ALA H H 1 8.42 0.03 . 1 . . . . A 96 ALA H . 36294 1 231 . 1 . 1 49 49 ALA C C 13 178.10 0.3 . 1 . . . . A 96 ALA C . 36294 1 232 . 1 . 1 49 49 ALA CA C 13 54.54 0.3 . 1 . . . . A 96 ALA CA . 36294 1 233 . 1 . 1 49 49 ALA CB C 13 17.58 0.3 . 1 . . . . A 96 ALA CB . 36294 1 234 . 1 . 1 49 49 ALA N N 15 121.08 0.3 . 1 . . . . A 96 ALA N . 36294 1 235 . 1 . 1 50 50 ALA H H 1 8.02 0.03 . 1 . . . . A 97 ALA H . 36294 1 236 . 1 . 1 50 50 ALA C C 13 180.17 0.3 . 1 . . . . A 97 ALA C . 36294 1 237 . 1 . 1 50 50 ALA CA C 13 54.34 0.3 . 1 . . . . A 97 ALA CA . 36294 1 238 . 1 . 1 50 50 ALA CB C 13 17.13 0.3 . 1 . . . . A 97 ALA CB . 36294 1 239 . 1 . 1 50 50 ALA N N 15 117.23 0.3 . 1 . . . . A 97 ALA N . 36294 1 240 . 1 . 1 51 51 ASP H H 1 7.73 0.03 . 1 . . . . A 98 ASP H . 36294 1 241 . 1 . 1 51 51 ASP C C 13 179.00 0.3 . 1 . . . . A 98 ASP C . 36294 1 242 . 1 . 1 51 51 ASP CA C 13 56.57 0.3 . 1 . . . . A 98 ASP CA . 36294 1 243 . 1 . 1 51 51 ASP CB C 13 40.39 0.3 . 1 . . . . A 98 ASP CB . 36294 1 244 . 1 . 1 51 51 ASP N N 15 118.08 0.3 . 1 . . . . A 98 ASP N . 36294 1 245 . 1 . 1 52 52 MET H H 1 8.39 0.03 . 1 . . . . A 99 MET H . 36294 1 246 . 1 . 1 52 52 MET C C 13 175.83 0.3 . 1 . . . . A 99 MET C . 36294 1 247 . 1 . 1 52 52 MET CA C 13 58.10 0.3 . 1 . . . . A 99 MET CA . 36294 1 248 . 1 . 1 52 52 MET CB C 13 31.90 0.3 . 1 . . . . A 99 MET CB . 36294 1 249 . 1 . 1 52 52 MET N N 15 119.58 0.3 . 1 . . . . A 99 MET N . 36294 1 250 . 1 . 1 53 53 PHE H H 1 7.20 0.03 . 1 . . . . A 100 PHE H . 36294 1 251 . 1 . 1 53 53 PHE C C 13 176.57 0.3 . 1 . . . . A 100 PHE C . 36294 1 252 . 1 . 1 53 53 PHE CA C 13 56.88 0.3 . 1 . . . . A 100 PHE CA . 36294 1 253 . 1 . 1 53 53 PHE CB C 13 38.05 0.3 . 1 . . . . A 100 PHE CB . 36294 1 254 . 1 . 1 53 53 PHE N N 15 112.52 0.3 . 1 . . . . A 100 PHE N . 36294 1 255 . 1 . 1 54 54 SER H H 1 7.62 0.03 . 1 . . . . A 101 SER H . 36294 1 256 . 1 . 1 54 54 SER C C 13 174.04 0.3 . 1 . . . . A 101 SER C . 36294 1 257 . 1 . 1 54 54 SER CA C 13 60.43 0.3 . 1 . . . . A 101 SER CA . 36294 1 258 . 1 . 1 54 54 SER N N 15 117.87 0.3 . 1 . . . . A 101 SER N . 36294 1 259 . 1 . 1 55 55 ASP H H 1 8.08 0.03 . 1 . . . . A 102 ASP H . 36294 1 260 . 1 . 1 55 55 ASP C C 13 176.85 0.3 . 1 . . . . A 102 ASP C . 36294 1 261 . 1 . 1 55 55 ASP CA C 13 52.81 0.3 . 1 . . . . A 102 ASP CA . 36294 1 262 . 1 . 1 55 55 ASP CB C 13 39.22 0.3 . 1 . . . . A 102 ASP CB . 36294 1 263 . 1 . 1 55 55 ASP N N 15 120.65 0.3 . 1 . . . . A 102 ASP N . 36294 1 264 . 1 . 1 56 56 GLY H H 1 8.09 0.03 . 1 . . . . A 103 GLY H . 36294 1 265 . 1 . 1 56 56 GLY C C 13 172.90 0.3 . 1 . . . . A 103 GLY C . 36294 1 266 . 1 . 1 56 56 GLY CA C 13 45.08 0.3 . 1 . . . . A 103 GLY CA . 36294 1 267 . 1 . 1 56 56 GLY N N 15 108.02 0.3 . 1 . . . . A 103 GLY N . 36294 1 268 . 1 . 1 57 57 ASN H H 1 7.96 0.03 . 1 . . . . A 104 ASN H . 36294 1 269 . 1 . 1 57 57 ASN C C 13 172.99 0.3 . 1 . . . . A 104 ASN C . 36294 1 270 . 1 . 1 57 57 ASN CA C 13 51.49 0.3 . 1 . . . . A 104 ASN CA . 36294 1 271 . 1 . 1 57 57 ASN CB C 13 38.01 0.3 . 1 . . . . A 104 ASN CB . 36294 1 272 . 1 . 1 57 57 ASN N N 15 119.69 0.3 . 1 . . . . A 104 ASN N . 36294 1 273 . 1 . 1 58 58 PHE H H 1 8.33 0.03 . 1 . . . . A 105 PHE H . 36294 1 274 . 1 . 1 58 58 PHE C C 13 173.72 0.3 . 1 . . . . A 105 PHE C . 36294 1 275 . 1 . 1 58 58 PHE CA C 13 57.59 0.3 . 1 . . . . A 105 PHE CA . 36294 1 276 . 1 . 1 58 58 PHE CB C 13 39.28 0.3 . 1 . . . . A 105 PHE CB . 36294 1 277 . 1 . 1 58 58 PHE N N 15 120.97 0.3 . 1 . . . . A 105 PHE N . 36294 1 278 . 1 . 1 59 59 ASN H H 1 6.59 0.03 . 1 . . . . A 106 ASN H . 36294 1 279 . 1 . 1 59 59 ASN C C 13 174.82 0.3 . 1 . . . . A 106 ASN C . 36294 1 280 . 1 . 1 59 59 ASN CA C 13 52.20 0.3 . 1 . . . . A 106 ASN CA . 36294 1 281 . 1 . 1 59 59 ASN CB C 13 39.03 0.3 . 1 . . . . A 106 ASN CB . 36294 1 282 . 1 . 1 59 59 ASN N N 15 116.80 0.3 . 1 . . . . A 106 ASN N . 36294 1 283 . 1 . 1 60 60 TRP H H 1 9.26 0.03 . 1 . . . . A 107 TRP H . 36294 1 284 . 1 . 1 60 60 TRP C C 13 175.55 0.3 . 1 . . . . A 107 TRP C . 36294 1 285 . 1 . 1 60 60 TRP CA C 13 59.71 0.3 . 1 . . . . A 107 TRP CA . 36294 1 286 . 1 . 1 60 60 TRP CB C 13 28.94 0.3 . 1 . . . . A 107 TRP CB . 36294 1 287 . 1 . 1 60 60 TRP N N 15 120.65 0.3 . 1 . . . . A 107 TRP N . 36294 1 288 . 1 . 1 61 61 GLY H H 1 9.40 0.03 . 1 . . . . A 108 GLY H . 36294 1 289 . 1 . 1 61 61 GLY C C 13 176.10 0.3 . 1 . . . . A 108 GLY C . 36294 1 290 . 1 . 1 61 61 GLY CA C 13 46.95 0.3 . 1 . . . . A 108 GLY CA . 36294 1 291 . 1 . 1 61 61 GLY N N 15 111.88 0.3 . 1 . . . . A 108 GLY N . 36294 1 292 . 1 . 1 62 62 ARG H H 1 7.93 0.03 . 1 . . . . A 109 ARG H . 36294 1 293 . 1 . 1 62 62 ARG C C 13 175.68 0.3 . 1 . . . . A 109 ARG C . 36294 1 294 . 1 . 1 62 62 ARG CA C 13 57.85 0.3 . 1 . . . . A 109 ARG CA . 36294 1 295 . 1 . 1 62 62 ARG CB C 13 30.21 0.3 . 1 . . . . A 109 ARG CB . 36294 1 296 . 1 . 1 62 62 ARG N N 15 120.44 0.3 . 1 . . . . A 109 ARG N . 36294 1 297 . 1 . 1 63 63 VAL H H 1 7.17 0.03 . 1 . . . . A 110 VAL H . 36294 1 298 . 1 . 1 63 63 VAL C C 13 174.47 0.3 . 1 . . . . A 110 VAL C . 36294 1 299 . 1 . 1 63 63 VAL CA C 13 66.63 0.3 . 1 . . . . A 110 VAL CA . 36294 1 300 . 1 . 1 63 63 VAL N N 15 117.79 0.3 . 1 . . . . A 110 VAL N . 36294 1 301 . 1 . 1 64 64 VAL C C 13 177.24 0.3 . 1 . . . . A 111 VAL C . 36294 1 302 . 1 . 1 64 64 VAL CA C 13 65.86 0.3 . 1 . . . . A 111 VAL CA . 36294 1 303 . 1 . 1 65 65 ALA H H 1 8.26 0.03 . 1 . . . . A 112 ALA H . 36294 1 304 . 1 . 1 65 65 ALA C C 13 178.78 0.3 . 1 . . . . A 112 ALA C . 36294 1 305 . 1 . 1 65 65 ALA CA C 13 55.18 0.3 . 1 . . . . A 112 ALA CA . 36294 1 306 . 1 . 1 65 65 ALA CB C 13 17.28 0.3 . 1 . . . . A 112 ALA CB . 36294 1 307 . 1 . 1 65 65 ALA N N 15 124.83 0.3 . 1 . . . . A 112 ALA N . 36294 1 308 . 1 . 1 66 66 LEU H H 1 8.27 0.03 . 1 . . . . A 113 LEU H . 36294 1 309 . 1 . 1 66 66 LEU C C 13 178.60 0.3 . 1 . . . . A 113 LEU C . 36294 1 310 . 1 . 1 66 66 LEU CA C 13 57.28 0.3 . 1 . . . . A 113 LEU CA . 36294 1 311 . 1 . 1 66 66 LEU CB C 13 40.28 0.3 . 1 . . . . A 113 LEU CB . 36294 1 312 . 1 . 1 66 66 LEU N N 15 119.15 0.3 . 1 . . . . A 113 LEU N . 36294 1 313 . 1 . 1 67 67 PHE H H 1 8.88 0.03 . 1 . . . . A 114 PHE H . 36294 1 314 . 1 . 1 67 67 PHE C C 13 177.55 0.3 . 1 . . . . A 114 PHE C . 36294 1 315 . 1 . 1 67 67 PHE CA C 13 59.72 0.3 . 1 . . . . A 114 PHE CA . 36294 1 316 . 1 . 1 67 67 PHE CB C 13 37.55 0.3 . 1 . . . . A 114 PHE CB . 36294 1 317 . 1 . 1 67 67 PHE N N 15 120.97 0.3 . 1 . . . . A 114 PHE N . 36294 1 318 . 1 . 1 68 68 TYR H H 1 8.94 0.03 . 1 . . . . A 115 TYR H . 36294 1 319 . 1 . 1 68 68 TYR C C 13 176.57 0.3 . 1 . . . . A 115 TYR C . 36294 1 320 . 1 . 1 68 68 TYR CA C 13 61.87 0.3 . 1 . . . . A 115 TYR CA . 36294 1 321 . 1 . 1 68 68 TYR CB C 13 37.01 0.3 . 1 . . . . A 115 TYR CB . 36294 1 322 . 1 . 1 68 68 TYR N N 15 123.12 0.3 . 1 . . . . A 115 TYR N . 36294 1 323 . 1 . 1 69 69 PHE H H 1 8.21 0.03 . 1 . . . . A 116 PHE H . 36294 1 324 . 1 . 1 69 69 PHE C C 13 175.48 0.3 . 1 . . . . A 116 PHE C . 36294 1 325 . 1 . 1 69 69 PHE CA C 13 58.62 0.3 . 1 . . . . A 116 PHE CA . 36294 1 326 . 1 . 1 69 69 PHE CB C 13 38.74 0.3 . 1 . . . . A 116 PHE CB . 36294 1 327 . 1 . 1 69 69 PHE N N 15 119.48 0.3 . 1 . . . . A 116 PHE N . 36294 1 328 . 1 . 1 70 70 ALA H H 1 8.95 0.03 . 1 . . . . A 117 ALA H . 36294 1 329 . 1 . 1 70 70 ALA C C 13 178.25 0.3 . 1 . . . . A 117 ALA C . 36294 1 330 . 1 . 1 70 70 ALA CA C 13 54.24 0.3 . 1 . . . . A 117 ALA CA . 36294 1 331 . 1 . 1 70 70 ALA CB C 13 17.33 0.3 . 1 . . . . A 117 ALA CB . 36294 1 332 . 1 . 1 70 70 ALA N N 15 120.01 0.3 . 1 . . . . A 117 ALA N . 36294 1 333 . 1 . 1 71 71 SER H H 1 8.05 0.03 . 1 . . . . A 118 SER H . 36294 1 334 . 1 . 1 71 71 SER C C 13 174.63 0.3 . 1 . . . . A 118 SER C . 36294 1 335 . 1 . 1 71 71 SER CA C 13 61.55 0.3 . 1 . . . . A 118 SER CA . 36294 1 336 . 1 . 1 71 71 SER CB C 13 63.69 0.3 . 1 . . . . A 118 SER CB . 36294 1 337 . 1 . 1 71 71 SER N N 15 113.16 0.3 . 1 . . . . A 118 SER N . 36294 1 338 . 1 . 1 72 72 LYS H H 1 7.22 0.03 . 1 . . . . A 119 LYS H . 36294 1 339 . 1 . 1 72 72 LYS C C 13 179.27 0.3 . 1 . . . . A 119 LYS C . 36294 1 340 . 1 . 1 72 72 LYS CA C 13 56.67 0.3 . 1 . . . . A 119 LYS CA . 36294 1 341 . 1 . 1 72 72 LYS CB C 13 29.85 0.3 . 1 . . . . A 119 LYS CB . 36294 1 342 . 1 . 1 72 72 LYS N N 15 120.65 0.3 . 1 . . . . A 119 LYS N . 36294 1 343 . 1 . 1 73 73 LEU H H 1 7.85 0.03 . 1 . . . . A 120 LEU H . 36294 1 344 . 1 . 1 73 73 LEU C C 13 178.84 0.3 . 1 . . . . A 120 LEU C . 36294 1 345 . 1 . 1 73 73 LEU CA C 13 56.77 0.3 . 1 . . . . A 120 LEU CA . 36294 1 346 . 1 . 1 73 73 LEU CB C 13 40.69 0.3 . 1 . . . . A 120 LEU CB . 36294 1 347 . 1 . 1 73 73 LEU N N 15 120.97 0.3 . 1 . . . . A 120 LEU N . 36294 1 348 . 1 . 1 74 74 VAL H H 1 7.96 0.03 . 1 . . . . A 121 VAL H . 36294 1 349 . 1 . 1 74 74 VAL C C 13 176.77 0.3 . 1 . . . . A 121 VAL C . 36294 1 350 . 1 . 1 74 74 VAL CA C 13 65.61 0.3 . 1 . . . . A 121 VAL CA . 36294 1 351 . 1 . 1 74 74 VAL CB C 13 30.17 0.3 . 1 . . . . A 121 VAL CB . 36294 1 352 . 1 . 1 74 74 VAL N N 15 120.12 0.3 . 1 . . . . A 121 VAL N . 36294 1 353 . 1 . 1 75 75 LEU H H 1 7.76 0.03 . 1 . . . . A 122 LEU H . 36294 1 354 . 1 . 1 75 75 LEU C C 13 179.27 0.3 . 1 . . . . A 122 LEU C . 36294 1 355 . 1 . 1 75 75 LEU CA C 13 57.28 0.3 . 1 . . . . A 122 LEU CA . 36294 1 356 . 1 . 1 75 75 LEU CB C 13 39.92 0.3 . 1 . . . . A 122 LEU CB . 36294 1 357 . 1 . 1 75 75 LEU N N 15 119.05 0.3 . 1 . . . . A 122 LEU N . 36294 1 358 . 1 . 1 76 76 LYS H H 1 7.65 0.03 . 1 . . . . A 123 LYS H . 36294 1 359 . 1 . 1 76 76 LYS C C 13 178.57 0.3 . 1 . . . . A 123 LYS C . 36294 1 360 . 1 . 1 76 76 LYS CA C 13 57.89 0.3 . 1 . . . . A 123 LYS CA . 36294 1 361 . 1 . 1 76 76 LYS CB C 13 30.90 0.3 . 1 . . . . A 123 LYS CB . 36294 1 362 . 1 . 1 76 76 LYS N N 15 119.90 0.3 . 1 . . . . A 123 LYS N . 36294 1 363 . 1 . 1 77 77 ALA H H 1 7.91 0.03 . 1 . . . . A 124 ALA H . 36294 1 364 . 1 . 1 77 77 ALA C C 13 178.84 0.3 . 1 . . . . A 124 ALA C . 36294 1 365 . 1 . 1 77 77 ALA CA C 13 53.73 0.3 . 1 . . . . A 124 ALA CA . 36294 1 366 . 1 . 1 77 77 ALA CB C 13 17.26 0.3 . 1 . . . . A 124 ALA CB . 36294 1 367 . 1 . 1 77 77 ALA N N 15 122.69 0.3 . 1 . . . . A 124 ALA N . 36294 1 368 . 1 . 1 78 78 LEU H H 1 7.84 0.03 . 1 . . . . A 125 LEU H . 36294 1 369 . 1 . 1 78 78 LEU C C 13 177.04 0.3 . 1 . . . . A 125 LEU C . 36294 1 370 . 1 . 1 78 78 LEU CA C 13 54.95 0.3 . 1 . . . . A 125 LEU CA . 36294 1 371 . 1 . 1 78 78 LEU CB C 13 40.74 0.3 . 1 . . . . A 125 LEU CB . 36294 1 372 . 1 . 1 78 78 LEU N N 15 116.37 0.3 . 1 . . . . A 125 LEU N . 36294 1 373 . 1 . 1 79 79 SER H H 1 7.60 0.03 . 1 . . . . A 126 SER H . 36294 1 374 . 1 . 1 79 79 SER C C 13 174.27 0.3 . 1 . . . . A 126 SER C . 36294 1 375 . 1 . 1 79 79 SER CA C 13 58.40 0.3 . 1 . . . . A 126 SER CA . 36294 1 376 . 1 . 1 79 79 SER CB C 13 63.23 0.3 . 1 . . . . A 126 SER CB . 36294 1 377 . 1 . 1 79 79 SER N N 15 114.12 0.3 . 1 . . . . A 126 SER N . 36294 1 378 . 1 . 1 80 80 THR H H 1 7.88 0.03 . 1 . . . . A 127 THR H . 36294 1 379 . 1 . 1 80 80 THR C C 13 174.19 0.3 . 1 . . . . A 127 THR C . 36294 1 380 . 1 . 1 80 80 THR CA C 13 61.55 0.3 . 1 . . . . A 127 THR CA . 36294 1 381 . 1 . 1 80 80 THR CB C 13 68.79 0.3 . 1 . . . . A 127 THR CB . 36294 1 382 . 1 . 1 80 80 THR N N 15 116.37 0.3 . 1 . . . . A 127 THR N . 36294 1 383 . 1 . 1 81 81 LYS H H 1 8.22 0.03 . 1 . . . . A 128 LYS H . 36294 1 384 . 1 . 1 81 81 LYS C C 13 176.50 0.3 . 1 . . . . A 128 LYS C . 36294 1 385 . 1 . 1 81 81 LYS CA C 13 55.76 0.3 . 1 . . . . A 128 LYS CA . 36294 1 386 . 1 . 1 81 81 LYS CB C 13 31.91 0.3 . 1 . . . . A 128 LYS CB . 36294 1 387 . 1 . 1 81 81 LYS N N 15 124.72 0.3 . 1 . . . . A 128 LYS N . 36294 1 stop_ save_