data_34855 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34855 _Entry.Title ; NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline ; _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. . . . 34855 2 J. Orts J. . . . 34855 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Complex . 34855 Fragment . 34855 ONCOPROTEIN . 34855 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34855 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 15 34855 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 . 34855 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8QDT 'BMRB Entry Tracking System' 34855 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34855 _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. . . . 34855 1 2 J. Orts J. . . . 34855 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34855 _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 . . . . . . 34855 1 2 unit_2 2 $entity_UXJ B A no . . . . . . 34855 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34855 _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 . 34855 1 2 . THR . 34855 1 3 . GLU . 34855 1 4 . TYR . 34855 1 5 . LYS . 34855 1 6 . LEU . 34855 1 7 . VAL . 34855 1 8 . VAL . 34855 1 9 . VAL . 34855 1 10 . GLY . 34855 1 11 . ALA . 34855 1 12 . VAL . 34855 1 13 . GLY . 34855 1 14 . VAL . 34855 1 15 . GLY . 34855 1 16 . LYS . 34855 1 17 . SER . 34855 1 18 . ALA . 34855 1 19 . LEU . 34855 1 20 . THR . 34855 1 21 . ILE . 34855 1 22 . GLN . 34855 1 23 . LEU . 34855 1 24 . ILE . 34855 1 25 . GLN . 34855 1 26 . ASN . 34855 1 27 . HIS . 34855 1 28 . PHE . 34855 1 29 . VAL . 34855 1 30 . ASP . 34855 1 31 . GLU . 34855 1 32 . TYR . 34855 1 33 . ASP . 34855 1 34 . PRO . 34855 1 35 . THR . 34855 1 36 . ILE . 34855 1 37 . GLU . 34855 1 38 . ASP . 34855 1 39 . SER . 34855 1 40 . TYR . 34855 1 41 . ARG . 34855 1 42 . LYS . 34855 1 43 . GLN . 34855 1 44 . VAL . 34855 1 45 . VAL . 34855 1 46 . ILE . 34855 1 47 . ASP . 34855 1 48 . GLY . 34855 1 49 . GLU . 34855 1 50 . THR . 34855 1 51 . CYS . 34855 1 52 . LEU . 34855 1 53 . LEU . 34855 1 54 . ASP . 34855 1 55 . ILE . 34855 1 56 . LEU . 34855 1 57 . ASP . 34855 1 58 . THR . 34855 1 59 . ALA . 34855 1 60 . GLY . 34855 1 61 . GLN . 34855 1 62 . GLU . 34855 1 63 . GLU . 34855 1 64 . TYR . 34855 1 65 . SER . 34855 1 66 . ALA . 34855 1 67 . MET . 34855 1 68 . ARG . 34855 1 69 . ASP . 34855 1 70 . GLN . 34855 1 71 . TYR . 34855 1 72 . MET . 34855 1 73 . ARG . 34855 1 74 . THR . 34855 1 75 . GLY . 34855 1 76 . GLU . 34855 1 77 . GLY . 34855 1 78 . PHE . 34855 1 79 . LEU . 34855 1 80 . CYS . 34855 1 81 . VAL . 34855 1 82 . PHE . 34855 1 83 . ALA . 34855 1 84 . ILE . 34855 1 85 . ASN . 34855 1 86 . ASN . 34855 1 87 . THR . 34855 1 88 . LYS . 34855 1 89 . SER . 34855 1 90 . PHE . 34855 1 91 . GLU . 34855 1 92 . ASP . 34855 1 93 . ILE . 34855 1 94 . HIS . 34855 1 95 . HIS . 34855 1 96 . TYR . 34855 1 97 . ARG . 34855 1 98 . GLU . 34855 1 99 . GLN . 34855 1 100 . ILE . 34855 1 101 . LYS . 34855 1 102 . ARG . 34855 1 103 . VAL . 34855 1 104 . LYS . 34855 1 105 . ASP . 34855 1 106 . SER . 34855 1 107 . GLU . 34855 1 108 . ASP . 34855 1 109 . VAL . 34855 1 110 . PRO . 34855 1 111 . MET . 34855 1 112 . VAL . 34855 1 113 . LEU . 34855 1 114 . VAL . 34855 1 115 . GLY . 34855 1 116 . ASN . 34855 1 117 . LYS . 34855 1 118 . SER . 34855 1 119 . ASP . 34855 1 120 . LEU . 34855 1 121 . PRO . 34855 1 122 . SER . 34855 1 123 . ARG . 34855 1 124 . THR . 34855 1 125 . VAL . 34855 1 126 . ASP . 34855 1 127 . THR . 34855 1 128 . LYS . 34855 1 129 . GLN . 34855 1 130 . ALA . 34855 1 131 . GLN . 34855 1 132 . ASP . 34855 1 133 . LEU . 34855 1 134 . ALA . 34855 1 135 . ARG . 34855 1 136 . SER . 34855 1 137 . TYR . 34855 1 138 . GLY . 34855 1 139 . ILE . 34855 1 140 . PRO . 34855 1 141 . PHE . 34855 1 142 . ILE . 34855 1 143 . GLU . 34855 1 144 . THR . 34855 1 145 . SER . 34855 1 146 . ALA . 34855 1 147 . LYS . 34855 1 148 . THR . 34855 1 149 . ARG . 34855 1 150 . GLN . 34855 1 151 . GLY . 34855 1 152 . VAL . 34855 1 153 . ASP . 34855 1 154 . ASP . 34855 1 155 . ALA . 34855 1 156 . PHE . 34855 1 157 . TYR . 34855 1 158 . THR . 34855 1 159 . LEU . 34855 1 160 . VAL . 34855 1 161 . ARG . 34855 1 162 . GLU . 34855 1 163 . ILE . 34855 1 164 . ARG . 34855 1 165 . LYS . 34855 1 166 . HIS . 34855 1 167 . LYS . 34855 1 168 . GLU . 34855 1 169 . LYS . 34855 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 34855 1 . THR 2 2 34855 1 . GLU 3 3 34855 1 . TYR 4 4 34855 1 . LYS 5 5 34855 1 . LEU 6 6 34855 1 . VAL 7 7 34855 1 . VAL 8 8 34855 1 . VAL 9 9 34855 1 . GLY 10 10 34855 1 . ALA 11 11 34855 1 . VAL 12 12 34855 1 . GLY 13 13 34855 1 . VAL 14 14 34855 1 . GLY 15 15 34855 1 . LYS 16 16 34855 1 . SER 17 17 34855 1 . ALA 18 18 34855 1 . LEU 19 19 34855 1 . THR 20 20 34855 1 . ILE 21 21 34855 1 . GLN 22 22 34855 1 . LEU 23 23 34855 1 . ILE 24 24 34855 1 . GLN 25 25 34855 1 . ASN 26 26 34855 1 . HIS 27 27 34855 1 . PHE 28 28 34855 1 . VAL 29 29 34855 1 . ASP 30 30 34855 1 . GLU 31 31 34855 1 . TYR 32 32 34855 1 . ASP 33 33 34855 1 . PRO 34 34 34855 1 . THR 35 35 34855 1 . ILE 36 36 34855 1 . GLU 37 37 34855 1 . ASP 38 38 34855 1 . SER 39 39 34855 1 . TYR 40 40 34855 1 . ARG 41 41 34855 1 . LYS 42 42 34855 1 . GLN 43 43 34855 1 . VAL 44 44 34855 1 . VAL 45 45 34855 1 . ILE 46 46 34855 1 . ASP 47 47 34855 1 . GLY 48 48 34855 1 . GLU 49 49 34855 1 . THR 50 50 34855 1 . CYS 51 51 34855 1 . LEU 52 52 34855 1 . LEU 53 53 34855 1 . ASP 54 54 34855 1 . ILE 55 55 34855 1 . LEU 56 56 34855 1 . ASP 57 57 34855 1 . THR 58 58 34855 1 . ALA 59 59 34855 1 . GLY 60 60 34855 1 . GLN 61 61 34855 1 . GLU 62 62 34855 1 . GLU 63 63 34855 1 . TYR 64 64 34855 1 . SER 65 65 34855 1 . ALA 66 66 34855 1 . MET 67 67 34855 1 . ARG 68 68 34855 1 . ASP 69 69 34855 1 . GLN 70 70 34855 1 . TYR 71 71 34855 1 . MET 72 72 34855 1 . ARG 73 73 34855 1 . THR 74 74 34855 1 . GLY 75 75 34855 1 . GLU 76 76 34855 1 . GLY 77 77 34855 1 . PHE 78 78 34855 1 . LEU 79 79 34855 1 . CYS 80 80 34855 1 . VAL 81 81 34855 1 . PHE 82 82 34855 1 . ALA 83 83 34855 1 . ILE 84 84 34855 1 . ASN 85 85 34855 1 . ASN 86 86 34855 1 . THR 87 87 34855 1 . LYS 88 88 34855 1 . SER 89 89 34855 1 . PHE 90 90 34855 1 . GLU 91 91 34855 1 . ASP 92 92 34855 1 . ILE 93 93 34855 1 . HIS 94 94 34855 1 . HIS 95 95 34855 1 . TYR 96 96 34855 1 . ARG 97 97 34855 1 . GLU 98 98 34855 1 . GLN 99 99 34855 1 . ILE 100 100 34855 1 . LYS 101 101 34855 1 . ARG 102 102 34855 1 . VAL 103 103 34855 1 . LYS 104 104 34855 1 . ASP 105 105 34855 1 . SER 106 106 34855 1 . GLU 107 107 34855 1 . ASP 108 108 34855 1 . VAL 109 109 34855 1 . PRO 110 110 34855 1 . MET 111 111 34855 1 . VAL 112 112 34855 1 . LEU 113 113 34855 1 . VAL 114 114 34855 1 . GLY 115 115 34855 1 . ASN 116 116 34855 1 . LYS 117 117 34855 1 . SER 118 118 34855 1 . ASP 119 119 34855 1 . LEU 120 120 34855 1 . PRO 121 121 34855 1 . SER 122 122 34855 1 . ARG 123 123 34855 1 . THR 124 124 34855 1 . VAL 125 125 34855 1 . ASP 126 126 34855 1 . THR 127 127 34855 1 . LYS 128 128 34855 1 . GLN 129 129 34855 1 . ALA 130 130 34855 1 . GLN 131 131 34855 1 . ASP 132 132 34855 1 . LEU 133 133 34855 1 . ALA 134 134 34855 1 . ARG 135 135 34855 1 . SER 136 136 34855 1 . TYR 137 137 34855 1 . GLY 138 138 34855 1 . ILE 139 139 34855 1 . PRO 140 140 34855 1 . PHE 141 141 34855 1 . ILE 142 142 34855 1 . GLU 143 143 34855 1 . THR 144 144 34855 1 . SER 145 145 34855 1 . ALA 146 146 34855 1 . LYS 147 147 34855 1 . THR 148 148 34855 1 . ARG 149 149 34855 1 . GLN 150 150 34855 1 . GLY 151 151 34855 1 . VAL 152 152 34855 1 . ASP 153 153 34855 1 . ASP 154 154 34855 1 . ALA 155 155 34855 1 . PHE 156 156 34855 1 . TYR 157 157 34855 1 . THR 158 158 34855 1 . LEU 159 159 34855 1 . VAL 160 160 34855 1 . ARG 161 161 34855 1 . GLU 162 162 34855 1 . ILE 163 163 34855 1 . ARG 164 164 34855 1 . LYS 165 165 34855 1 . HIS 166 166 34855 1 . LYS 167 167 34855 1 . GLU 168 168 34855 1 . LYS 169 169 34855 1 stop_ save_ save_entity_UXJ _Entity.Sf_category entity _Entity.Sf_framecode entity_UXJ _Entity.Entry_ID 34855 _Entity.ID 2 _Entity.BMRB_code UXJ _Entity.Name entity_UXJ _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 UXJ _Entity.Nonpolymer_comp_label $chem_comp_UXJ _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 205.231 _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 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline BMRB 34855 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline BMRB 34855 2 UXJ 'Three letter code' 34855 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 UXJ $chem_comp_UXJ 34855 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 34855 _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 . 34855 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 34855 _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 . . . . . . . . . . . . 34855 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_UXJ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UXJ _Chem_comp.Entry_ID 34855 _Chem_comp.ID UXJ _Chem_comp.Provenance PDB _Chem_comp.Name 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code UXJ _Chem_comp.PDB_code UXJ _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 UXJ _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H12FN3/c1-8-9(7-14-15-8)6-13-11-5-3-2-4-10(11)12/h2-5,7,13H,6H2,1H3,(H,14,15) _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 'C11 H12 F N3' _Chem_comp.Formula_weight 205.231 _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 5RKQ _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 Cc1c(c[nH]n1)CNc2ccccc2F SMILES 'OpenEye OEToolkits' 2.0.7 34855 UXJ Cc1c(c[nH]n1)CNc2ccccc2F SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 34855 UXJ Cc1n[nH]cc1CNc2ccccc2F SMILES CACTVS 3.385 34855 UXJ Cc1n[nH]cc1CNc2ccccc2F SMILES_CANONICAL CACTVS 3.385 34855 UXJ InChI=1S/C11H12FN3/c1-8-9(7-14-15-8)6-13-11-5-3-2-4-10(11)12/h2-5,7,13H,6H2,1H3,(H,14,15) InChI InChI 1.03 34855 UXJ PPJRDGIYQROBCH-UHFFFAOYSA-N InChIKey InChI 1.03 34855 UXJ n2cc(CNc1ccccc1F)c(n2)C SMILES ACDLabs 12.01 34855 UXJ 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 2-fluoranyl-~{N}-[(3-methyl-1~{H}-pyrazol-4-yl)methyl]aniline 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 34855 UXJ 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline 'SYSTEMATIC NAME' ACDLabs 12.01 34855 UXJ 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 Y N . . . . -18.710 . 16.218 . 26.159 . 4.116 0.000 1.069 1 . 34855 UXJ C4 C4 C4 C1 . C . . N 0 . . . 1 N N . . . . -18.711 . 12.620 . 26.974 . 0.758 1.009 0.068 2 . 34855 UXJ C5 C5 C5 C2 . C . . N 0 . . . 1 Y N . . . . -21.091 . 12.097 . 26.387 . -1.559 0.123 0.084 3 . 34855 UXJ C6 C6 C6 C3 . C . . N 0 . . . 1 Y N . . . . -21.545 . 12.666 . 27.555 . -2.033 1.408 -0.141 4 . 34855 UXJ C7 C7 C7 C4 . C . . N 0 . . . 1 Y N . . . . -22.902 . 12.837 . 27.787 . -3.392 1.632 -0.252 5 . 34855 UXJ C8 C8 C8 C5 . C . . N 0 . . . 1 Y N . . . . -23.824 . 12.474 . 26.822 . -4.280 0.578 -0.140 6 . 34855 UXJ C10 C10 C10 C6 . C . . N 0 . . . 1 Y N . . . . -22.064 . 11.736 . 25.419 . -2.454 -0.936 0.196 7 . 34855 UXJ N N N N2 . N . . N 0 . . . 1 Y N . . . . -18.177 . 15.723 . 25.036 . 4.093 -0.435 -0.262 8 . 34855 UXJ C C C C7 . C . . N 0 . . . 1 N N . . . . -17.707 . 13.523 . 24.114 . 2.473 -0.426 -2.178 9 . 34855 UXJ C1 C1 C1 C8 . C . . N 0 . . . 1 Y N . . . . -18.108 . 14.400 . 25.207 . 2.925 -0.137 -0.770 10 . 34855 UXJ C2 C2 C2 C9 . C . . N 0 . . . 1 Y N . . . . -18.960 . 15.227 . 27.067 . 2.922 0.568 1.341 11 . 34855 UXJ C3 C3 C3 C10 . C . . N 0 . . . 1 Y N . . . . -18.579 . 14.028 . 26.478 . 2.167 0.496 0.221 12 . 34855 UXJ C9 C9 C9 C11 . C . . N 0 . . . 1 Y N . . . . -23.429 . 11.930 . 25.623 . -3.812 -0.704 0.084 13 . 34855 UXJ F F F F1 . F . . N 0 . . . 1 N N . . . . -21.658 . 11.165 . 24.345 . -1.997 -2.188 0.415 14 . 34855 UXJ N2 N2 N2 N3 . N . . N 0 . . . 1 N N . . . . -19.718 . 11.859 . 26.181 . -0.184 -0.107 0.192 15 . 34855 UXJ H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -18.901 . 17.187 . 26.314 . 4.858 -0.094 1.688 16 . 34855 UXJ H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -19.025 . 12.639 . 28.028 . 0.553 1.746 0.844 17 . 34855 UXJ H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -17.736 . 12.118 . 26.891 . 0.645 1.472 -0.912 18 . 34855 UXJ H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -20.834 . 12.984 . 28.303 . -1.341 2.233 -0.228 19 . 34855 UXJ H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -23.240 . 13.255 . 28.724 . -3.762 2.632 -0.427 20 . 34855 UXJ H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . -24.876 . 12.621 . 27.015 . -5.342 0.757 -0.228 21 . 34855 UXJ H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . -17.497 . 14.125 . 23.218 . 2.000 -1.408 -2.213 22 . 34855 UXJ H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -16.802 . 12.968 . 24.402 . 1.758 0.333 -2.493 23 . 34855 UXJ H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . -18.519 . 12.813 . 23.897 . 3.335 -0.414 -2.845 24 . 34855 UXJ H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . -19.375 . 15.353 . 28.056 . 2.622 0.998 2.286 25 . 34855 UXJ H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . -24.151 . 11.662 . 24.866 . -4.508 -1.525 0.171 26 . 34855 UXJ H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . -19.561 . 10.889 . 26.366 . 0.147 -1.005 0.349 27 . 34855 UXJ 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 C C1 N N 1 . 34855 UXJ 2 . SING F C10 N N 2 . 34855 UXJ 3 . DOUB N C1 Y N 3 . 34855 UXJ 4 . SING N N1 Y N 4 . 34855 UXJ 5 . SING C1 C3 Y N 5 . 34855 UXJ 6 . DOUB C10 C9 Y N 6 . 34855 UXJ 7 . SING C10 C5 Y N 7 . 34855 UXJ 8 . SING C9 C8 Y N 8 . 34855 UXJ 9 . SING N1 C2 Y N 9 . 34855 UXJ 10 . SING N2 C5 N N 10 . 34855 UXJ 11 . SING N2 C4 N N 11 . 34855 UXJ 12 . DOUB C5 C6 Y N 12 . 34855 UXJ 13 . SING C3 C4 N N 13 . 34855 UXJ 14 . DOUB C3 C2 Y N 14 . 34855 UXJ 15 . DOUB C8 C7 Y N 15 . 34855 UXJ 16 . SING C6 C7 Y N 16 . 34855 UXJ 17 . SING N1 H1 N N 17 . 34855 UXJ 18 . SING C4 H2 N N 18 . 34855 UXJ 19 . SING C4 H3 N N 19 . 34855 UXJ 20 . SING C6 H4 N N 20 . 34855 UXJ 21 . SING C7 H5 N N 21 . 34855 UXJ 22 . SING C8 H6 N N 22 . 34855 UXJ 23 . SING C H7 N N 23 . 34855 UXJ 24 . SING C H8 N N 24 . 34855 UXJ 25 . SING C H9 N N 25 . 34855 UXJ 26 . SING C2 H10 N N 26 . 34855 UXJ 27 . SING C9 H11 N N 27 . 34855 UXJ 28 . SING N2 H12 N N 28 . 34855 UXJ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34855 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] KRAS G12V GMPPNP, 5 mM 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline, 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' '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 34855 1 2 2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline 'natural abundance' . . 2 $entity_UXJ . . 5 . . mM . . . . 34855 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 34855 _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 34855 1 pH 7.4 . pD 34855 1 pressure 1 . atm 34855 1 temperature 298 . K 34855 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34855 _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 . . 34855 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34855 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34855 _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' . . 34855 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34855 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34855 _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 . . 34855 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34855 3 'peak picking' . 34855 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 34855 _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 34855 _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 . . . 34855 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 34855 _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 . . . . . . . . . . . . . . . . . 34855 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34855 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 34855 _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 . . . . . 34855 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 34855 _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' . . . 34855 1 2 '2D 1H-13C HSQC' . . . 34855 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 0.893 0.020 . 2 . . . . A 7 VAL HGx% . 34855 1 2 . 1 . 1 7 7 VAL HG12 H 1 0.893 0.020 . 2 . . . . A 7 VAL HGx% . 34855 1 3 . 1 . 1 7 7 VAL HG13 H 1 0.893 0.020 . 2 . . . . A 7 VAL HGx% . 34855 1 4 . 1 . 1 7 7 VAL HG21 H 1 0.706 0.020 . 2 . . . . A 7 VAL HGy% . 34855 1 5 . 1 . 1 7 7 VAL HG22 H 1 0.706 0.020 . 2 . . . . A 7 VAL HGy% . 34855 1 6 . 1 . 1 7 7 VAL HG23 H 1 0.706 0.020 . 2 . . . . A 7 VAL HGy% . 34855 1 7 . 1 . 1 56 56 LEU HD11 H 1 0.568 0.020 . 2 . . . . A 56 LEU HDx% . 34855 1 8 . 1 . 1 56 56 LEU HD12 H 1 0.568 0.020 . 2 . . . . A 56 LEU HDx% . 34855 1 9 . 1 . 1 56 56 LEU HD13 H 1 0.568 0.020 . 2 . . . . A 56 LEU HDx% . 34855 1 10 . 1 . 1 56 56 LEU HD21 H 1 0.485 0.020 . 2 . . . . A 56 LEU HDy% . 34855 1 11 . 1 . 1 56 56 LEU HD22 H 1 0.485 0.020 . 2 . . . . A 56 LEU HDy% . 34855 1 12 . 1 . 1 56 56 LEU HD23 H 1 0.485 0.020 . 2 . . . . A 56 LEU HDy% . 34855 1 13 . 1 . 1 74 74 THR HG21 H 1 1.181 0.020 . 1 . . . . A 74 THR HG2% . 34855 1 14 . 1 . 1 74 74 THR HG22 H 1 1.181 0.020 . 1 . . . . A 74 THR HG2% . 34855 1 15 . 1 . 1 74 74 THR HG23 H 1 1.181 0.020 . 1 . . . . A 74 THR HG2% . 34855 1 stop_ save_