data_34853 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34853 _Entry.Title ; NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-08-30 _Entry.Accession_date 2023-08-30 _Entry.Last_release_date 2023-12-09 _Entry.Original_release_date 2023-12-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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_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 M. Buetikofer M. . . . 34853 2 J. Orts J. . . . 34853 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Complex . 34853 Fragment . 34853 ONCOPROTEIN . 34853 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34853 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 15 34853 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 . . 2024-09-05 . original BMRB . 34853 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8QDP 'BMRB Entry Tracking System' 34853 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34853 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with 5-(1H-indol-2-l)piperazin-2-one ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _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 M. Buetikofer M. . . . 34853 1 2 J. Orts J. . . . 34853 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34853 _Assembly.ID 1 _Assembly.Name 'V-Ki-ras2 Kirsten rat sarcoma viral oncogene homolog, isoform CRA_b' _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 unit_1 1 $entity_1 A A yes . . . . . . 34853 1 2 unit_2 2 $entity_HWH B A no . . . . . . 34853 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34853 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTEYKLVVVGAVGVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKSDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEK ; _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 169 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19297.773 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'KRAS G12V GMPPNP bound' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 34853 1 2 . THR . 34853 1 3 . GLU . 34853 1 4 . TYR . 34853 1 5 . LYS . 34853 1 6 . LEU . 34853 1 7 . VAL . 34853 1 8 . VAL . 34853 1 9 . VAL . 34853 1 10 . GLY . 34853 1 11 . ALA . 34853 1 12 . VAL . 34853 1 13 . GLY . 34853 1 14 . VAL . 34853 1 15 . GLY . 34853 1 16 . LYS . 34853 1 17 . SER . 34853 1 18 . ALA . 34853 1 19 . LEU . 34853 1 20 . THR . 34853 1 21 . ILE . 34853 1 22 . GLN . 34853 1 23 . LEU . 34853 1 24 . ILE . 34853 1 25 . GLN . 34853 1 26 . ASN . 34853 1 27 . HIS . 34853 1 28 . PHE . 34853 1 29 . VAL . 34853 1 30 . ASP . 34853 1 31 . GLU . 34853 1 32 . TYR . 34853 1 33 . ASP . 34853 1 34 . PRO . 34853 1 35 . THR . 34853 1 36 . ILE . 34853 1 37 . GLU . 34853 1 38 . ASP . 34853 1 39 . SER . 34853 1 40 . TYR . 34853 1 41 . ARG . 34853 1 42 . LYS . 34853 1 43 . GLN . 34853 1 44 . VAL . 34853 1 45 . VAL . 34853 1 46 . ILE . 34853 1 47 . ASP . 34853 1 48 . GLY . 34853 1 49 . GLU . 34853 1 50 . THR . 34853 1 51 . CYS . 34853 1 52 . LEU . 34853 1 53 . LEU . 34853 1 54 . ASP . 34853 1 55 . ILE . 34853 1 56 . LEU . 34853 1 57 . ASP . 34853 1 58 . THR . 34853 1 59 . ALA . 34853 1 60 . GLY . 34853 1 61 . GLN . 34853 1 62 . GLU . 34853 1 63 . GLU . 34853 1 64 . TYR . 34853 1 65 . SER . 34853 1 66 . ALA . 34853 1 67 . MET . 34853 1 68 . ARG . 34853 1 69 . ASP . 34853 1 70 . GLN . 34853 1 71 . TYR . 34853 1 72 . MET . 34853 1 73 . ARG . 34853 1 74 . THR . 34853 1 75 . GLY . 34853 1 76 . GLU . 34853 1 77 . GLY . 34853 1 78 . PHE . 34853 1 79 . LEU . 34853 1 80 . CYS . 34853 1 81 . VAL . 34853 1 82 . PHE . 34853 1 83 . ALA . 34853 1 84 . ILE . 34853 1 85 . ASN . 34853 1 86 . ASN . 34853 1 87 . THR . 34853 1 88 . LYS . 34853 1 89 . SER . 34853 1 90 . PHE . 34853 1 91 . GLU . 34853 1 92 . ASP . 34853 1 93 . ILE . 34853 1 94 . HIS . 34853 1 95 . HIS . 34853 1 96 . TYR . 34853 1 97 . ARG . 34853 1 98 . GLU . 34853 1 99 . GLN . 34853 1 100 . ILE . 34853 1 101 . LYS . 34853 1 102 . ARG . 34853 1 103 . VAL . 34853 1 104 . LYS . 34853 1 105 . ASP . 34853 1 106 . SER . 34853 1 107 . GLU . 34853 1 108 . ASP . 34853 1 109 . VAL . 34853 1 110 . PRO . 34853 1 111 . MET . 34853 1 112 . VAL . 34853 1 113 . LEU . 34853 1 114 . VAL . 34853 1 115 . GLY . 34853 1 116 . ASN . 34853 1 117 . LYS . 34853 1 118 . SER . 34853 1 119 . ASP . 34853 1 120 . LEU . 34853 1 121 . PRO . 34853 1 122 . SER . 34853 1 123 . ARG . 34853 1 124 . THR . 34853 1 125 . VAL . 34853 1 126 . ASP . 34853 1 127 . THR . 34853 1 128 . LYS . 34853 1 129 . GLN . 34853 1 130 . ALA . 34853 1 131 . GLN . 34853 1 132 . ASP . 34853 1 133 . LEU . 34853 1 134 . ALA . 34853 1 135 . ARG . 34853 1 136 . SER . 34853 1 137 . TYR . 34853 1 138 . GLY . 34853 1 139 . ILE . 34853 1 140 . PRO . 34853 1 141 . PHE . 34853 1 142 . ILE . 34853 1 143 . GLU . 34853 1 144 . THR . 34853 1 145 . SER . 34853 1 146 . ALA . 34853 1 147 . LYS . 34853 1 148 . THR . 34853 1 149 . ARG . 34853 1 150 . GLN . 34853 1 151 . GLY . 34853 1 152 . VAL . 34853 1 153 . ASP . 34853 1 154 . ASP . 34853 1 155 . ALA . 34853 1 156 . PHE . 34853 1 157 . TYR . 34853 1 158 . THR . 34853 1 159 . LEU . 34853 1 160 . VAL . 34853 1 161 . ARG . 34853 1 162 . GLU . 34853 1 163 . ILE . 34853 1 164 . ARG . 34853 1 165 . LYS . 34853 1 166 . HIS . 34853 1 167 . LYS . 34853 1 168 . GLU . 34853 1 169 . LYS . 34853 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 . MET 1 1 34853 1 . THR 2 2 34853 1 . GLU 3 3 34853 1 . TYR 4 4 34853 1 . LYS 5 5 34853 1 . LEU 6 6 34853 1 . VAL 7 7 34853 1 . VAL 8 8 34853 1 . VAL 9 9 34853 1 . GLY 10 10 34853 1 . ALA 11 11 34853 1 . VAL 12 12 34853 1 . GLY 13 13 34853 1 . VAL 14 14 34853 1 . GLY 15 15 34853 1 . LYS 16 16 34853 1 . SER 17 17 34853 1 . ALA 18 18 34853 1 . LEU 19 19 34853 1 . THR 20 20 34853 1 . ILE 21 21 34853 1 . GLN 22 22 34853 1 . LEU 23 23 34853 1 . ILE 24 24 34853 1 . GLN 25 25 34853 1 . ASN 26 26 34853 1 . HIS 27 27 34853 1 . PHE 28 28 34853 1 . VAL 29 29 34853 1 . ASP 30 30 34853 1 . GLU 31 31 34853 1 . TYR 32 32 34853 1 . ASP 33 33 34853 1 . PRO 34 34 34853 1 . THR 35 35 34853 1 . ILE 36 36 34853 1 . GLU 37 37 34853 1 . ASP 38 38 34853 1 . SER 39 39 34853 1 . TYR 40 40 34853 1 . ARG 41 41 34853 1 . LYS 42 42 34853 1 . GLN 43 43 34853 1 . VAL 44 44 34853 1 . VAL 45 45 34853 1 . ILE 46 46 34853 1 . ASP 47 47 34853 1 . GLY 48 48 34853 1 . GLU 49 49 34853 1 . THR 50 50 34853 1 . CYS 51 51 34853 1 . LEU 52 52 34853 1 . LEU 53 53 34853 1 . ASP 54 54 34853 1 . ILE 55 55 34853 1 . LEU 56 56 34853 1 . ASP 57 57 34853 1 . THR 58 58 34853 1 . ALA 59 59 34853 1 . GLY 60 60 34853 1 . GLN 61 61 34853 1 . GLU 62 62 34853 1 . GLU 63 63 34853 1 . TYR 64 64 34853 1 . SER 65 65 34853 1 . ALA 66 66 34853 1 . MET 67 67 34853 1 . ARG 68 68 34853 1 . ASP 69 69 34853 1 . GLN 70 70 34853 1 . TYR 71 71 34853 1 . MET 72 72 34853 1 . ARG 73 73 34853 1 . THR 74 74 34853 1 . GLY 75 75 34853 1 . GLU 76 76 34853 1 . GLY 77 77 34853 1 . PHE 78 78 34853 1 . LEU 79 79 34853 1 . CYS 80 80 34853 1 . VAL 81 81 34853 1 . PHE 82 82 34853 1 . ALA 83 83 34853 1 . ILE 84 84 34853 1 . ASN 85 85 34853 1 . ASN 86 86 34853 1 . THR 87 87 34853 1 . LYS 88 88 34853 1 . SER 89 89 34853 1 . PHE 90 90 34853 1 . GLU 91 91 34853 1 . ASP 92 92 34853 1 . ILE 93 93 34853 1 . HIS 94 94 34853 1 . HIS 95 95 34853 1 . TYR 96 96 34853 1 . ARG 97 97 34853 1 . GLU 98 98 34853 1 . GLN 99 99 34853 1 . ILE 100 100 34853 1 . LYS 101 101 34853 1 . ARG 102 102 34853 1 . VAL 103 103 34853 1 . LYS 104 104 34853 1 . ASP 105 105 34853 1 . SER 106 106 34853 1 . GLU 107 107 34853 1 . ASP 108 108 34853 1 . VAL 109 109 34853 1 . PRO 110 110 34853 1 . MET 111 111 34853 1 . VAL 112 112 34853 1 . LEU 113 113 34853 1 . VAL 114 114 34853 1 . GLY 115 115 34853 1 . ASN 116 116 34853 1 . LYS 117 117 34853 1 . SER 118 118 34853 1 . ASP 119 119 34853 1 . LEU 120 120 34853 1 . PRO 121 121 34853 1 . SER 122 122 34853 1 . ARG 123 123 34853 1 . THR 124 124 34853 1 . VAL 125 125 34853 1 . ASP 126 126 34853 1 . THR 127 127 34853 1 . LYS 128 128 34853 1 . GLN 129 129 34853 1 . ALA 130 130 34853 1 . GLN 131 131 34853 1 . ASP 132 132 34853 1 . LEU 133 133 34853 1 . ALA 134 134 34853 1 . ARG 135 135 34853 1 . SER 136 136 34853 1 . TYR 137 137 34853 1 . GLY 138 138 34853 1 . ILE 139 139 34853 1 . PRO 140 140 34853 1 . PHE 141 141 34853 1 . ILE 142 142 34853 1 . GLU 143 143 34853 1 . THR 144 144 34853 1 . SER 145 145 34853 1 . ALA 146 146 34853 1 . LYS 147 147 34853 1 . THR 148 148 34853 1 . ARG 149 149 34853 1 . GLN 150 150 34853 1 . GLY 151 151 34853 1 . VAL 152 152 34853 1 . ASP 153 153 34853 1 . ASP 154 154 34853 1 . ALA 155 155 34853 1 . PHE 156 156 34853 1 . TYR 157 157 34853 1 . THR 158 158 34853 1 . LEU 159 159 34853 1 . VAL 160 160 34853 1 . ARG 161 161 34853 1 . GLU 162 162 34853 1 . ILE 163 163 34853 1 . ARG 164 164 34853 1 . LYS 165 165 34853 1 . HIS 166 166 34853 1 . LYS 167 167 34853 1 . GLU 168 168 34853 1 . LYS 169 169 34853 1 stop_ save_ save_entity_HWH _Entity.Sf_category entity _Entity.Sf_framecode entity_HWH _Entity.Entry_ID 34853 _Entity.ID 2 _Entity.BMRB_code HWH _Entity.Name entity_HWH _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HWH _Entity.Nonpolymer_comp_label $chem_comp_HWH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 220.243 _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 ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide BMRB 34853 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide BMRB 34853 2 HWH 'Three letter code' 34853 2 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 1 HWH $chem_comp_HWH 34853 2 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 34853 _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 . . . . . . . . . . . Kras . 34853 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 34853 _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 . . . . . . . . . . . . 34853 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HWH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HWH _Chem_comp.Entry_ID 34853 _Chem_comp.ID HWH _Chem_comp.Provenance PDB _Chem_comp.Name ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HWH _Chem_comp.PDB_code HWH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HWH _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C12H13FN2O/c1-8(16)14-5-4-9-7-15-12-3-2-10(13)6-11(9)12/h2-3,6-7,15H,4-5H2,1H3,(H,14,16) _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H13 F N2 O' _Chem_comp.Formula_weight 220.243 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5R7Z _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NCCc1c[nH]c2c1cc(cc2)F SMILES 'OpenEye OEToolkits' 2.0.6 34853 HWH CC(=O)NCCc1c[nH]c2c1cc(cc2)F SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34853 HWH CC(=O)NCCc1c[nH]c2ccc(F)cc12 SMILES CACTVS 3.385 34853 HWH CC(=O)NCCc1c[nH]c2ccc(F)cc12 SMILES_CANONICAL CACTVS 3.385 34853 HWH InChI=1S/C12H13FN2O/c1-8(16)14-5-4-9-7-15-12-3-2-10(13)6-11(9)12/h2-3,6-7,15H,4-5H2,1H3,(H,14,16) InChI InChI 1.03 34853 HWH UDLASALUJLTGJV-UHFFFAOYSA-N InChIKey InChI 1.03 34853 HWH stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34853 HWH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . -27.150 . 5.862 . 28.183 . -3.300 0.021 0.516 1 . 34853 HWH C4 C4 C4 C1 . C . . N 0 . . . 1 N N . . . . -26.819 . 3.846 . 26.922 . -1.088 -0.853 1.086 2 . 34853 HWH C5 C5 C5 C2 . C . . N 0 . . . 1 Y N . . . . -27.155 . 2.790 . 27.978 . 0.252 -1.240 0.515 3 . 34853 HWH C6 C6 C6 C3 . C . . N 0 . . . 1 Y N . . . . -27.349 . 2.963 . 29.340 . 0.635 -2.471 0.142 4 . 34853 HWH C7 C7 C7 C4 . C . . N 0 . . . 1 Y N . . . . -27.614 . 0.812 . 28.914 . 2.404 -1.148 -0.274 5 . 34853 HWH C8 C8 C8 C5 . C . . N 0 . . . 1 Y N . . . . -27.321 . 1.418 . 27.716 . 1.380 -0.342 0.256 6 . 34853 HWH C10 C10 C10 C6 . C . . N 0 . . . 1 Y N . . . . -27.478 . -0.718 . 26.577 . 2.800 1.582 0.075 7 . 34853 HWH C1 C1 C1 C7 . C . . N 0 . . . 1 N N . . . . -29.466 . 5.856 . 29.442 . -5.606 0.883 0.277 8 . 34853 HWH C11 C11 C11 C8 . C . . N 0 . . . 1 Y N . . . . -27.777 . -1.341 . 27.795 . 3.811 0.785 -0.449 9 . 34853 HWH C12 C12 C12 C9 . C . . N 0 . . . 1 Y N . . . . -27.848 . -0.588 . 28.965 . 3.620 -0.568 -0.621 10 . 34853 HWH C2 C2 C2 C10 . C . . N 0 . . . 1 N N . . . . -27.986 . 6.210 . 29.315 . -4.268 0.491 -0.295 11 . 34853 HWH C3 C3 C3 C11 . C . . N 0 . . . 1 N N . . . . -27.641 . 5.119 . 27.044 . -1.998 -0.355 -0.039 12 . 34853 HWH C9 C9 C9 C12 . C . . N 0 . . . 1 Y N . . . . -27.251 . 0.651 . 26.529 . 1.589 1.028 0.427 13 . 34853 HWH F1 F1 F1 F1 . F . . N 0 . . . 1 N N . . . . -27.403 . -1.433 . 25.425 . 3.005 2.908 0.237 14 . 34853 HWH N2 N2 N2 N2 . N . . N 0 . . . 1 Y N . . . . -27.622 . 1.778 . 29.879 . 1.919 -2.436 -0.330 15 . 34853 HWH O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . -27.475 . 6.794 . 30.192 . -4.063 0.597 -1.486 16 . 34853 HWH H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -26.192 . 6.148 . 28.190 . -3.465 -0.065 1.468 17 . 34853 HWH H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -26.998 . 3.411 . 25.928 . -1.543 -1.720 1.564 18 . 34853 HWH H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -25.756 . 4.109 . 27.021 . -0.954 -0.061 1.822 19 . 34853 HWH H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -27.289 . 3.901 . 29.873 . 0.022 -3.357 0.206 20 . 34853 HWH H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -29.852 . 6.229 . 30.402 . -5.586 1.936 0.560 21 . 34853 HWH H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -30.026 . 6.320 . 28.617 . -6.382 0.723 -0.472 22 . 34853 HWH H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . -29.587 . 4.764 . 29.398 . -5.818 0.275 1.156 23 . 34853 HWH H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -27.953 . -2.406 . 27.827 . 4.756 1.230 -0.722 24 . 34853 HWH H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . -28.080 . -1.066 . 29.905 . 4.413 -1.178 -1.028 25 . 34853 HWH H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . -27.533 . 5.722 . 26.130 . -2.132 -1.148 -0.775 26 . 34853 HWH H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . -28.701 . 4.866 . 27.193 . -1.543 0.512 -0.517 27 . 34853 HWH H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . -27.022 . 1.129 . 25.588 . 0.804 1.650 0.833 28 . 34853 HWH H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . -27.806 . 1.618 . 30.849 . 2.413 -3.204 -0.658 29 . 34853 HWH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING F1 C10 N N 1 . 34853 HWH 2 . DOUB C9 C10 Y N 2 . 34853 HWH 3 . SING C9 C8 Y N 3 . 34853 HWH 4 . SING C10 C11 Y N 4 . 34853 HWH 5 . SING C4 C3 N N 5 . 34853 HWH 6 . SING C4 C5 N N 6 . 34853 HWH 7 . SING C3 N1 N N 7 . 34853 HWH 8 . SING C8 C5 Y N 8 . 34853 HWH 9 . DOUB C8 C7 Y N 9 . 34853 HWH 10 . DOUB C11 C12 Y N 10 . 34853 HWH 11 . DOUB C5 C6 Y N 11 . 34853 HWH 12 . SING N1 C2 N N 12 . 34853 HWH 13 . SING C7 C12 Y N 13 . 34853 HWH 14 . SING C7 N2 Y N 14 . 34853 HWH 15 . SING C2 C1 N N 15 . 34853 HWH 16 . DOUB C2 O1 N N 16 . 34853 HWH 17 . SING C6 N2 Y N 17 . 34853 HWH 18 . SING N1 H1 N N 18 . 34853 HWH 19 . SING C4 H2 N N 19 . 34853 HWH 20 . SING C4 H3 N N 20 . 34853 HWH 21 . SING C6 H4 N N 21 . 34853 HWH 22 . SING C1 H5 N N 22 . 34853 HWH 23 . SING C1 H6 N N 23 . 34853 HWH 24 . SING C1 H7 N N 24 . 34853 HWH 25 . SING C11 H8 N N 25 . 34853 HWH 26 . SING C12 H9 N N 26 . 34853 HWH 27 . SING C3 H10 N N 27 . 34853 HWH 28 . SING C3 H11 N N 28 . 34853 HWH 29 . SING C9 H12 N N 29 . 34853 HWH 30 . SING N2 H13 N N 30 . 34853 HWH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34853 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM KRAS G12V GMPPNP, 5 mM N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'KRAS G12V GMPPNP' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34853 1 2 N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide 'natural abundance' . . 2 $entity_HWH . . 5 . . mM . . . . 34853 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34853 _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' 130 . mM 34853 1 pH 7.4 . pD 34853 1 pressure 1 . atm 34853 1 temperature 298 . K 34853 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34853 _Software.ID 1 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 34853 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34853 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34853 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34853 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34853 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34853 _Software.ID 3 _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 . . 34853 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34853 3 'peak picking' . 34853 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34853 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34853 _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 . . . 34853 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 34853 _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 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34853 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 34853 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34853 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 34853 _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-1H NOESY' . . . 34853 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 7 7 VAL HG11 H 1 0.908 0.020 . 2 . . . . A 7 VAL HGx% . 34853 1 2 . 1 . 1 7 7 VAL HG12 H 1 0.908 0.020 . 2 . . . . A 7 VAL HGx% . 34853 1 3 . 1 . 1 7 7 VAL HG13 H 1 0.908 0.020 . 2 . . . . A 7 VAL HGx% . 34853 1 4 . 1 . 1 7 7 VAL HG21 H 1 0.700 0.020 . 2 . . . . A 7 VAL HGy% . 34853 1 5 . 1 . 1 7 7 VAL HG22 H 1 0.700 0.020 . 2 . . . . A 7 VAL HGy% . 34853 1 6 . 1 . 1 7 7 VAL HG23 H 1 0.700 0.020 . 2 . . . . A 7 VAL HGy% . 34853 1 7 . 1 . 1 56 56 LEU HD11 H 1 0.514 0.020 . 2 . . . . A 56 LEU HDx% . 34853 1 8 . 1 . 1 56 56 LEU HD12 H 1 0.514 0.020 . 2 . . . . A 56 LEU HDx% . 34853 1 9 . 1 . 1 56 56 LEU HD13 H 1 0.514 0.020 . 2 . . . . A 56 LEU HDx% . 34853 1 10 . 1 . 1 56 56 LEU HD21 H 1 0.447 0.020 . 2 . . . . A 56 LEU HDy% . 34853 1 11 . 1 . 1 56 56 LEU HD22 H 1 0.447 0.020 . 2 . . . . A 56 LEU HDy% . 34853 1 12 . 1 . 1 56 56 LEU HD23 H 1 0.447 0.020 . 2 . . . . A 56 LEU HDy% . 34853 1 13 . 1 . 1 74 74 THR HG21 H 1 1.166 0.020 . 1 . . . . A 74 THR HG2% . 34853 1 14 . 1 . 1 74 74 THR HG22 H 1 1.166 0.020 . 1 . . . . A 74 THR HG2% . 34853 1 15 . 1 . 1 74 74 THR HG23 H 1 1.166 0.020 . 1 . . . . A 74 THR HG2% . 34853 1 stop_ save_