data_51071 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51071 _Entry.Title ; NMR-driven structure of KRAS4B-G12D-GTP homodimer on a lipid bilayer nanodisc ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-08-26 _Entry.Accession_date 2021-08-26 _Entry.Last_release_date 2021-08-26 _Entry.Original_release_date 2021-08-26 _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 _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Ki-Young Lee . . . . 51071 2 Masahiro Enomoto . . . . 51071 3 Teklab Gebregiworgis . . . . 51071 4 Genevieve Gasmi-Seabrook . . . . 51071 5 Mitsuhiko Ikura . . . . 51071 6 Christopher Marshall . . . . 51071 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51071 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 51071 '15N chemical shifts' 15 51071 '1H chemical shifts' 105 51071 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 . . 2021-11-01 . original BMRB . 51071 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30734 'KRAS4B-GTP homodimer on a lipid bilayer nanodisc' 51071 PDB 7RSC . 51071 PDB 7RSE . 51071 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51071 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34703570 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Oncogenic KRAS G12D mutation promotes dimerization through a second, phosphatidylserine-dependent interface: a model for KRAS oligomerization ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 12 _Citation.Journal_issue 38 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _Citation.Journal_CSD . _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 12827 _Citation.Page_last 12837 _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 Ki-Young Lee . . . . 51071 1 2 Masahiro Enomoto . . . . 51071 1 3 Teklab Gebregiworgis . . . . 51071 1 4 Genevieve Gasmi-Seabrook . . . . 51071 1 5 Mitsuhiko Ikura . . . . 51071 1 6 Christopher Marshall . . . . 51071 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51071 _Assembly.ID 1 _Assembly.Name 'Nanodisc-bound KRAS4B-G12D-GTP' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 KRAS4B-G12D 1 $entity_1 . . yes mutant no no . . . 51071 1 2 GTP 2 $entity_GTP . . no mutant no no . . . 51071 1 3 'MG ion' 3 $entity_MG . . no mutant no no . . . 51071 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51071 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTEYKLVVVGADGVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEKMSKDGKKKKKK SKTKC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 185 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51071 1 2 . THR . 51071 1 3 . GLU . 51071 1 4 . TYR . 51071 1 5 . LYS . 51071 1 6 . LEU . 51071 1 7 . VAL . 51071 1 8 . VAL . 51071 1 9 . VAL . 51071 1 10 . GLY . 51071 1 11 . ALA . 51071 1 12 . ASP . 51071 1 13 . GLY . 51071 1 14 . VAL . 51071 1 15 . GLY . 51071 1 16 . LYS . 51071 1 17 . SER . 51071 1 18 . ALA . 51071 1 19 . LEU . 51071 1 20 . THR . 51071 1 21 . ILE . 51071 1 22 . GLN . 51071 1 23 . LEU . 51071 1 24 . ILE . 51071 1 25 . GLN . 51071 1 26 . ASN . 51071 1 27 . HIS . 51071 1 28 . PHE . 51071 1 29 . VAL . 51071 1 30 . ASP . 51071 1 31 . GLU . 51071 1 32 . TYR . 51071 1 33 . ASP . 51071 1 34 . PRO . 51071 1 35 . THR . 51071 1 36 . ILE . 51071 1 37 . GLU . 51071 1 38 . ASP . 51071 1 39 . SER . 51071 1 40 . TYR . 51071 1 41 . ARG . 51071 1 42 . LYS . 51071 1 43 . GLN . 51071 1 44 . VAL . 51071 1 45 . VAL . 51071 1 46 . ILE . 51071 1 47 . ASP . 51071 1 48 . GLY . 51071 1 49 . GLU . 51071 1 50 . THR . 51071 1 51 . CYS . 51071 1 52 . LEU . 51071 1 53 . LEU . 51071 1 54 . ASP . 51071 1 55 . ILE . 51071 1 56 . LEU . 51071 1 57 . ASP . 51071 1 58 . THR . 51071 1 59 . ALA . 51071 1 60 . GLY . 51071 1 61 . GLN . 51071 1 62 . GLU . 51071 1 63 . GLU . 51071 1 64 . TYR . 51071 1 65 . SER . 51071 1 66 . ALA . 51071 1 67 . MET . 51071 1 68 . ARG . 51071 1 69 . ASP . 51071 1 70 . GLN . 51071 1 71 . TYR . 51071 1 72 . MET . 51071 1 73 . ARG . 51071 1 74 . THR . 51071 1 75 . GLY . 51071 1 76 . GLU . 51071 1 77 . GLY . 51071 1 78 . PHE . 51071 1 79 . LEU . 51071 1 80 . CYS . 51071 1 81 . VAL . 51071 1 82 . PHE . 51071 1 83 . ALA . 51071 1 84 . ILE . 51071 1 85 . ASN . 51071 1 86 . ASN . 51071 1 87 . THR . 51071 1 88 . LYS . 51071 1 89 . SER . 51071 1 90 . PHE . 51071 1 91 . GLU . 51071 1 92 . ASP . 51071 1 93 . ILE . 51071 1 94 . HIS . 51071 1 95 . HIS . 51071 1 96 . TYR . 51071 1 97 . ARG . 51071 1 98 . GLU . 51071 1 99 . GLN . 51071 1 100 . ILE . 51071 1 101 . LYS . 51071 1 102 . ARG . 51071 1 103 . VAL . 51071 1 104 . LYS . 51071 1 105 . ASP . 51071 1 106 . SER . 51071 1 107 . GLU . 51071 1 108 . ASP . 51071 1 109 . VAL . 51071 1 110 . PRO . 51071 1 111 . MET . 51071 1 112 . VAL . 51071 1 113 . LEU . 51071 1 114 . VAL . 51071 1 115 . GLY . 51071 1 116 . ASN . 51071 1 117 . LYS . 51071 1 118 . CYS . 51071 1 119 . ASP . 51071 1 120 . LEU . 51071 1 121 . PRO . 51071 1 122 . SER . 51071 1 123 . ARG . 51071 1 124 . THR . 51071 1 125 . VAL . 51071 1 126 . ASP . 51071 1 127 . THR . 51071 1 128 . LYS . 51071 1 129 . GLN . 51071 1 130 . ALA . 51071 1 131 . GLN . 51071 1 132 . ASP . 51071 1 133 . LEU . 51071 1 134 . ALA . 51071 1 135 . ARG . 51071 1 136 . SER . 51071 1 137 . TYR . 51071 1 138 . GLY . 51071 1 139 . ILE . 51071 1 140 . PRO . 51071 1 141 . PHE . 51071 1 142 . ILE . 51071 1 143 . GLU . 51071 1 144 . THR . 51071 1 145 . SER . 51071 1 146 . ALA . 51071 1 147 . LYS . 51071 1 148 . THR . 51071 1 149 . ARG . 51071 1 150 . GLN . 51071 1 151 . GLY . 51071 1 152 . VAL . 51071 1 153 . ASP . 51071 1 154 . ASP . 51071 1 155 . ALA . 51071 1 156 . PHE . 51071 1 157 . TYR . 51071 1 158 . THR . 51071 1 159 . LEU . 51071 1 160 . VAL . 51071 1 161 . ARG . 51071 1 162 . GLU . 51071 1 163 . ILE . 51071 1 164 . ARG . 51071 1 165 . LYS . 51071 1 166 . HIS . 51071 1 167 . LYS . 51071 1 168 . GLU . 51071 1 169 . LYS . 51071 1 170 . MET . 51071 1 171 . SER . 51071 1 172 . LYS . 51071 1 173 . ASP . 51071 1 174 . GLY . 51071 1 175 . LYS . 51071 1 176 . LYS . 51071 1 177 . LYS . 51071 1 178 . LYS . 51071 1 179 . LYS . 51071 1 180 . LYS . 51071 1 181 . SER . 51071 1 182 . LYS . 51071 1 183 . THR . 51071 1 184 . LYS . 51071 1 185 . CYS . 51071 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 51071 1 . THR 2 2 51071 1 . GLU 3 3 51071 1 . TYR 4 4 51071 1 . LYS 5 5 51071 1 . LEU 6 6 51071 1 . VAL 7 7 51071 1 . VAL 8 8 51071 1 . VAL 9 9 51071 1 . GLY 10 10 51071 1 . ALA 11 11 51071 1 . ASP 12 12 51071 1 . GLY 13 13 51071 1 . VAL 14 14 51071 1 . GLY 15 15 51071 1 . LYS 16 16 51071 1 . SER 17 17 51071 1 . ALA 18 18 51071 1 . LEU 19 19 51071 1 . THR 20 20 51071 1 . ILE 21 21 51071 1 . GLN 22 22 51071 1 . LEU 23 23 51071 1 . ILE 24 24 51071 1 . GLN 25 25 51071 1 . ASN 26 26 51071 1 . HIS 27 27 51071 1 . PHE 28 28 51071 1 . VAL 29 29 51071 1 . ASP 30 30 51071 1 . GLU 31 31 51071 1 . TYR 32 32 51071 1 . ASP 33 33 51071 1 . PRO 34 34 51071 1 . THR 35 35 51071 1 . ILE 36 36 51071 1 . GLU 37 37 51071 1 . ASP 38 38 51071 1 . SER 39 39 51071 1 . TYR 40 40 51071 1 . ARG 41 41 51071 1 . LYS 42 42 51071 1 . GLN 43 43 51071 1 . VAL 44 44 51071 1 . VAL 45 45 51071 1 . ILE 46 46 51071 1 . ASP 47 47 51071 1 . GLY 48 48 51071 1 . GLU 49 49 51071 1 . THR 50 50 51071 1 . CYS 51 51 51071 1 . LEU 52 52 51071 1 . LEU 53 53 51071 1 . ASP 54 54 51071 1 . ILE 55 55 51071 1 . LEU 56 56 51071 1 . ASP 57 57 51071 1 . THR 58 58 51071 1 . ALA 59 59 51071 1 . GLY 60 60 51071 1 . GLN 61 61 51071 1 . GLU 62 62 51071 1 . GLU 63 63 51071 1 . TYR 64 64 51071 1 . SER 65 65 51071 1 . ALA 66 66 51071 1 . MET 67 67 51071 1 . ARG 68 68 51071 1 . ASP 69 69 51071 1 . GLN 70 70 51071 1 . TYR 71 71 51071 1 . MET 72 72 51071 1 . ARG 73 73 51071 1 . THR 74 74 51071 1 . GLY 75 75 51071 1 . GLU 76 76 51071 1 . GLY 77 77 51071 1 . PHE 78 78 51071 1 . LEU 79 79 51071 1 . CYS 80 80 51071 1 . VAL 81 81 51071 1 . PHE 82 82 51071 1 . ALA 83 83 51071 1 . ILE 84 84 51071 1 . ASN 85 85 51071 1 . ASN 86 86 51071 1 . THR 87 87 51071 1 . LYS 88 88 51071 1 . SER 89 89 51071 1 . PHE 90 90 51071 1 . GLU 91 91 51071 1 . ASP 92 92 51071 1 . ILE 93 93 51071 1 . HIS 94 94 51071 1 . HIS 95 95 51071 1 . TYR 96 96 51071 1 . ARG 97 97 51071 1 . GLU 98 98 51071 1 . GLN 99 99 51071 1 . ILE 100 100 51071 1 . LYS 101 101 51071 1 . ARG 102 102 51071 1 . VAL 103 103 51071 1 . LYS 104 104 51071 1 . ASP 105 105 51071 1 . SER 106 106 51071 1 . GLU 107 107 51071 1 . ASP 108 108 51071 1 . VAL 109 109 51071 1 . PRO 110 110 51071 1 . MET 111 111 51071 1 . VAL 112 112 51071 1 . LEU 113 113 51071 1 . VAL 114 114 51071 1 . GLY 115 115 51071 1 . ASN 116 116 51071 1 . LYS 117 117 51071 1 . CYS 118 118 51071 1 . ASP 119 119 51071 1 . LEU 120 120 51071 1 . PRO 121 121 51071 1 . SER 122 122 51071 1 . ARG 123 123 51071 1 . THR 124 124 51071 1 . VAL 125 125 51071 1 . ASP 126 126 51071 1 . THR 127 127 51071 1 . LYS 128 128 51071 1 . GLN 129 129 51071 1 . ALA 130 130 51071 1 . GLN 131 131 51071 1 . ASP 132 132 51071 1 . LEU 133 133 51071 1 . ALA 134 134 51071 1 . ARG 135 135 51071 1 . SER 136 136 51071 1 . TYR 137 137 51071 1 . GLY 138 138 51071 1 . ILE 139 139 51071 1 . PRO 140 140 51071 1 . PHE 141 141 51071 1 . ILE 142 142 51071 1 . GLU 143 143 51071 1 . THR 144 144 51071 1 . SER 145 145 51071 1 . ALA 146 146 51071 1 . LYS 147 147 51071 1 . THR 148 148 51071 1 . ARG 149 149 51071 1 . GLN 150 150 51071 1 . GLY 151 151 51071 1 . VAL 152 152 51071 1 . ASP 153 153 51071 1 . ASP 154 154 51071 1 . ALA 155 155 51071 1 . PHE 156 156 51071 1 . TYR 157 157 51071 1 . THR 158 158 51071 1 . LEU 159 159 51071 1 . VAL 160 160 51071 1 . ARG 161 161 51071 1 . GLU 162 162 51071 1 . ILE 163 163 51071 1 . ARG 164 164 51071 1 . LYS 165 165 51071 1 . HIS 166 166 51071 1 . LYS 167 167 51071 1 . GLU 168 168 51071 1 . LYS 169 169 51071 1 . MET 170 170 51071 1 . SER 171 171 51071 1 . LYS 172 172 51071 1 . ASP 173 173 51071 1 . GLY 174 174 51071 1 . LYS 175 175 51071 1 . LYS 176 176 51071 1 . LYS 177 177 51071 1 . LYS 178 178 51071 1 . LYS 179 179 51071 1 . LYS 180 180 51071 1 . SER 181 181 51071 1 . LYS 182 182 51071 1 . THR 183 183 51071 1 . LYS 184 184 51071 1 . CYS 185 185 51071 1 stop_ save_ save_entity_GTP _Entity.Sf_category entity _Entity.Sf_framecode entity_GTP _Entity.Entry_ID 51071 _Entity.ID 2 _Entity.BMRB_code GTP _Entity.Name entity_GTP _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 GTP _Entity.Nonpolymer_comp_label $chem_comp_GTP _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 523.180 _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 GUANOSINE-5'-TRIPHOSPHATE BMRB 51071 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-TRIPHOSPHATE BMRB 51071 2 GTP 'Three letter code' 51071 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 GTP $chem_comp_GTP 51071 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 51071 _Entity.ID 3 _Entity.BMRB_code MG _Entity.Name entity_MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _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 'MAGNESIUM ION' BMRB 51071 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 51071 3 MG 'Three letter code' 51071 3 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 MG $chem_comp_MG 51071 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51071 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51071 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51071 _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' . . . Escherichia coli . . . plasmid . . pET28a . . . 51071 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GTP _Chem_comp.Entry_ID 51071 _Chem_comp.ID GTP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GTP _Chem_comp.PDB_code GTP _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 G _Chem_comp.Three_letter_code GTP _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _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 G _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 'C10 H16 N5 O14 P3' _Chem_comp.Formula_weight 523.180 _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 1QRA _Chem_comp.Processing_site EBI _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 ; InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 51071 GTP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.370 51071 GTP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.370 51071 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 51071 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 51071 GTP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 51071 GTP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51071 GTP 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 ; [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51071 GTP "guanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 51071 GTP 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 PG PG PG PG . P . . N 0 . . . 1 N N . . . . 4.566 . 31.391 . 21.635 . -6.030 -2.367 0.637 1 . 51071 GTP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 4.613 . 31.907 . 23.069 . -7.326 -1.996 0.026 2 . 51071 GTP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 3.892 . 32.319 . 20.631 . -6.285 -2.982 2.103 3 . 51071 GTP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 4.143 . 30.012 . 21.613 . -5.296 -3.463 -0.286 4 . 51071 GTP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 6.160 . 31.360 . 21.228 . -5.101 -1.058 0.758 5 . 51071 GTP PB PB PB PB . P . . N 0 . . . 1 N N . . . . 6.877 . 31.202 . 19.745 . -4.818 0.206 -0.199 6 . 51071 GTP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 7.079 . 29.709 . 19.473 . -4.732 -0.250 -1.605 7 . 51071 GTP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 6.125 . 31.970 . 18.749 . -6.017 1.269 -0.052 8 . 51071 GTP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 8.251 . 31.890 . 20.003 . -3.429 0.900 0.226 9 . 51071 GTP PA PA PA PA . P . . N 0 . . . 1 N N . . . . 8.846 . 33.261 . 19.411 . -2.449 1.965 -0.479 10 . 51071 GTP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 8.888 . 33.256 . 17.957 . -2.350 1.662 -1.925 11 . 51071 GTP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 8.105 . 34.398 . 20.129 . -3.040 3.450 -0.282 12 . 51071 GTP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 10.430 . 33.153 . 19.900 . -0.988 1.876 0.190 13 . 51071 GTP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 10.549 . 33.044 . 21.378 . 0.134 2.622 -0.287 14 . 51071 GTP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 12.046 . 33.618 . 21.474 . 1.360 2.304 0.570 15 . 51071 GTP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 13.052 . 32.830 . 20.818 . 1.749 0.933 0.378 16 . 51071 GTP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 12.307 . 34.969 . 21.057 . 2.548 3.182 0.132 17 . 51071 GTP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 13.109 . 35.672 . 21.971 . 2.994 3.997 1.218 18 . 51071 GTP C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 12.839 . 34.971 . 19.593 . 3.645 2.166 -0.269 19 . 51071 GTP O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 13.672 . 35.961 . 19.355 . 4.929 2.593 0.190 20 . 51071 GTP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 13.846 . 33.622 . 19.927 . 3.188 0.886 0.476 21 . 51071 GTP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 14.001 . 32.833 . 18.649 . 3.711 -0.311 -0.188 22 . 51071 GTP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 12.934 . 32.452 . 17.848 . 3.094 -1.021 -1.176 23 . 51071 GTP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 13.640 . 31.798 . 16.899 . 3.843 -2.023 -1.533 24 . 51071 GTP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 15.029 . 31.889 . 17.001 . 4.981 -2.017 -0.798 25 . 51071 GTP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 15.899 . 31.394 . 16.238 . 6.129 -2.842 -0.753 26 . 51071 GTP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 15.982 . 30.680 . 15.191 . 6.235 -3.807 -1.491 27 . 51071 GTP N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 17.274 . 31.628 . 16.800 . 7.106 -2.535 0.129 28 . 51071 GTP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 17.304 . 32.295 . 17.896 . 6.978 -1.454 0.950 29 . 51071 GTP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 18.677 . 32.450 . 18.475 . 7.986 -1.165 1.835 30 . 51071 GTP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 16.384 . 32.736 . 18.739 . 5.916 -0.679 0.917 31 . 51071 GTP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 15.218 . 32.517 . 18.135 . 4.911 -0.918 0.066 32 . 51071 GTP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 N N . . . . 3.595 . 33.105 . 21.075 . -6.838 -3.775 2.106 33 . 51071 GTP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 N N . . . . 3.982 . 29.715 . 22.501 . -4.439 -3.753 0.055 34 . 51071 GTP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 N N . . . . 5.858 . 31.396 . 18.041 . -6.132 1.611 0.846 35 . 51071 GTP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 N N . . . . 7.743 . 34.996 . 19.486 . -3.133 3.717 0.643 36 . 51071 GTP H5' H5' H5' H5'1 . H . . N 0 . . . 1 N N . . . . 9.819 . 33.672 . 21.910 . 0.335 2.352 -1.324 37 . 51071 GTP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 N N . . . . 10.469 . 32.007 . 21.735 . -0.086 3.688 -0.226 38 . 51071 GTP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 12.283 . 33.581 . 22.548 . 1.133 2.480 1.621 39 . 51071 GTP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 11.335 . 35.482 . 21.016 . 2.270 3.803 -0.720 40 . 51071 GTP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 13.253 . 36.555 . 21.653 . 3.741 4.571 0.998 41 . 51071 GTP H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 12.075 . 34.730 . 18.840 . 3.652 2.007 -1.347 42 . 51071 GTP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 13.966 . 35.918 . 18.453 . 5.218 3.438 -0.180 43 . 51071 GTP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 14.805 . 33.958 . 20.347 . 3.503 0.916 1.519 44 . 51071 GTP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 11.873 . 32.624 . 17.951 . 2.128 -0.786 -1.599 45 . 51071 GTP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 18.102 . 31.290 . 16.354 . 7.903 -3.086 0.179 46 . 51071 GTP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N N . . . . 18.794 . 32.845 . 19.386 . 8.776 -1.728 1.870 47 . 51071 GTP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 19.477 . 32.159 . 17.950 . 7.909 -0.399 2.425 48 . 51071 GTP 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 . DOUB PG O1G N N 1 . 51071 GTP 2 . SING PG O2G N N 2 . 51071 GTP 3 . SING PG O3G N N 3 . 51071 GTP 4 . SING PG O3B N N 4 . 51071 GTP 5 . SING O2G HOG2 N N 5 . 51071 GTP 6 . SING O3G HOG3 N N 6 . 51071 GTP 7 . SING O3B PB N N 7 . 51071 GTP 8 . DOUB PB O1B N N 8 . 51071 GTP 9 . SING PB O2B N N 9 . 51071 GTP 10 . SING PB O3A N N 10 . 51071 GTP 11 . SING O2B HOB2 N N 11 . 51071 GTP 12 . SING O3A PA N N 12 . 51071 GTP 13 . DOUB PA O1A N N 13 . 51071 GTP 14 . SING PA O2A N N 14 . 51071 GTP 15 . SING PA O5' N N 15 . 51071 GTP 16 . SING O2A HOA2 N N 16 . 51071 GTP 17 . SING O5' C5' N N 17 . 51071 GTP 18 . SING C5' C4' N N 18 . 51071 GTP 19 . SING C5' H5' N N 19 . 51071 GTP 20 . SING C5' H5'' N N 20 . 51071 GTP 21 . SING C4' O4' N N 21 . 51071 GTP 22 . SING C4' C3' N N 22 . 51071 GTP 23 . SING C4' H4' N N 23 . 51071 GTP 24 . SING O4' C1' N N 24 . 51071 GTP 25 . SING C3' O3' N N 25 . 51071 GTP 26 . SING C3' C2' N N 26 . 51071 GTP 27 . SING C3' H3' N N 27 . 51071 GTP 28 . SING O3' HO3' N N 28 . 51071 GTP 29 . SING C2' O2' N N 29 . 51071 GTP 30 . SING C2' C1' N N 30 . 51071 GTP 31 . SING C2' H2' N N 31 . 51071 GTP 32 . SING O2' HO2' N N 32 . 51071 GTP 33 . SING C1' N9 N N 33 . 51071 GTP 34 . SING C1' H1' N N 34 . 51071 GTP 35 . SING N9 C8 Y N 35 . 51071 GTP 36 . SING N9 C4 Y N 36 . 51071 GTP 37 . DOUB C8 N7 Y N 37 . 51071 GTP 38 . SING C8 H8 N N 38 . 51071 GTP 39 . SING N7 C5 Y N 39 . 51071 GTP 40 . SING C5 C6 N N 40 . 51071 GTP 41 . DOUB C5 C4 Y N 41 . 51071 GTP 42 . DOUB C6 O6 N N 42 . 51071 GTP 43 . SING C6 N1 N N 43 . 51071 GTP 44 . SING N1 C2 N N 44 . 51071 GTP 45 . SING N1 HN1 N N 45 . 51071 GTP 46 . SING C2 N2 N N 46 . 51071 GTP 47 . DOUB C2 N3 N N 47 . 51071 GTP 48 . SING N2 HN21 N N 48 . 51071 GTP 49 . SING N2 HN22 N N 49 . 51071 GTP 50 . SING N3 C4 N N 50 . 51071 GTP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 51071 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _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 MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _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 InChI=1S/Mg/q+2 InChI InChI 1.03 51071 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 51071 MG [Mg++] SMILES CACTVS 3.341 51071 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 51071 MG [Mg+2] SMILES ACDLabs 10.04 51071 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 51071 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51071 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 51071 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51071 MG 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 MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51071 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51071 _Sample.ID 1 _Sample.Name KRAS4B-G12D _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 KRAS4B-G12D 'ILV 13C-methyl / K 15N-amide' . . 1 $entity_1 . . 80 . . uM . . . . 51071 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 51071 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Nanodisc bound' _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' 0.1 . M 51071 1 pH 7.4 . pH 51071 1 pressure 1 . atm 51071 1 temperature 288 . K 51071 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51071 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51071 1 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 51071 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AVANCE III HD 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51071 _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-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51071 1 2 '2D 1H-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51071 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 51071 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference _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 internal indirect . . . . . . 51071 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51071 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 51071 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 51071 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'ILV 13C-methyl, K 15N-amide' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51071 1 2 '2D 1H-13C HMQC' . . . 51071 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51071 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 5 5 LYS H H 1 123.6322 . . 1 . . . . . 5 LYS HN . 51071 1 2 . 1 . 1 5 5 LYS N N 15 8.9808 . . 1 . . . . . 5 LYS N . 51071 1 3 . 1 . 1 6 6 LEU HD11 H 1 0.7520 . . 2 . . . . . 6 LEU HD11 . 51071 1 4 . 1 . 1 6 6 LEU HD12 H 1 0.7520 . . 2 . . . . . 6 LEU HD11 . 51071 1 5 . 1 . 1 6 6 LEU HD13 H 1 0.7520 . . 2 . . . . . 6 LEU HD11 . 51071 1 6 . 1 . 1 6 6 LEU CD1 C 13 23.6149 . . 2 . . . . . 6 LEU CD1 . 51071 1 7 . 1 . 1 8 8 VAL HG21 H 1 0.7473 . . 2 . . . . . 8 VAL HG21 . 51071 1 8 . 1 . 1 8 8 VAL HG22 H 1 0.7473 . . 2 . . . . . 8 VAL HG21 . 51071 1 9 . 1 . 1 8 8 VAL HG23 H 1 0.7473 . . 2 . . . . . 8 VAL HG21 . 51071 1 10 . 1 . 1 8 8 VAL CG1 C 13 17.3490 . . 2 . . . . . 8 VAL CG1 . 51071 1 11 . 1 . 1 19 19 LEU HD11 H 1 0.4046 . . 2 . . . . . 19 LEU HD11 . 51071 1 12 . 1 . 1 19 19 LEU HD12 H 1 0.4046 . . 2 . . . . . 19 LEU HD11 . 51071 1 13 . 1 . 1 19 19 LEU HD13 H 1 0.4046 . . 2 . . . . . 19 LEU HD11 . 51071 1 14 . 1 . 1 19 19 LEU HD21 H 1 0.5739 . . 2 . . . . . 19 LEU HD21 . 51071 1 15 . 1 . 1 19 19 LEU HD22 H 1 0.5739 . . 2 . . . . . 19 LEU HD21 . 51071 1 16 . 1 . 1 19 19 LEU HD23 H 1 0.5739 . . 2 . . . . . 19 LEU HD21 . 51071 1 17 . 1 . 1 19 19 LEU CD1 C 13 23.6557 . . 2 . . . . . 19 LEU CD1 . 51071 1 18 . 1 . 1 19 19 LEU CD2 C 13 22.3908 . . 2 . . . . . 19 LEU CD2 . 51071 1 19 . 1 . 1 21 21 ILE HD11 H 1 0.4129 . . 1 . . . . . 21 ILE HD11 . 51071 1 20 . 1 . 1 21 21 ILE HD12 H 1 0.4129 . . 1 . . . . . 21 ILE HD11 . 51071 1 21 . 1 . 1 21 21 ILE HD13 H 1 0.4129 . . 1 . . . . . 21 ILE HD11 . 51071 1 22 . 1 . 1 21 21 ILE CD1 C 13 8.2961 . . 1 . . . . . 21 ILE CD1 . 51071 1 23 . 1 . 1 23 23 LEU HD11 H 1 -0.4914 . . 2 . . . . . 23 LEU HD11 . 51071 1 24 . 1 . 1 23 23 LEU HD12 H 1 -0.4914 . . 2 . . . . . 23 LEU HD11 . 51071 1 25 . 1 . 1 23 23 LEU HD13 H 1 -0.4914 . . 2 . . . . . 23 LEU HD11 . 51071 1 26 . 1 . 1 23 23 LEU CD1 C 13 21.1251 . . 2 . . . . . 23 LEU CD1 . 51071 1 27 . 1 . 1 24 24 ILE HD11 H 1 0.2614 . . 1 . . . . . 24 ILE HD11 . 51071 1 28 . 1 . 1 24 24 ILE HD12 H 1 0.2614 . . 1 . . . . . 24 ILE HD11 . 51071 1 29 . 1 . 1 24 24 ILE HD13 H 1 0.2614 . . 1 . . . . . 24 ILE HD11 . 51071 1 30 . 1 . 1 24 24 ILE CD1 C 13 7.7731 . . 1 . . . . . 24 ILE CD1 . 51071 1 31 . 1 . 1 36 36 ILE HD11 H 1 0.5067 . . 1 . . . . . 36 ILE HD11 . 51071 1 32 . 1 . 1 36 36 ILE HD12 H 1 0.5067 . . 1 . . . . . 36 ILE HD11 . 51071 1 33 . 1 . 1 36 36 ILE HD13 H 1 0.5067 . . 1 . . . . . 36 ILE HD11 . 51071 1 34 . 1 . 1 36 36 ILE CD1 C 13 9.8531 . . 1 . . . . . 36 ILE CD1 . 51071 1 35 . 1 . 1 42 42 LYS H H 1 122.8939 . . 1 . . . . . 42 LYS HN . 51071 1 36 . 1 . 1 42 42 LYS N N 15 8.5516 . . 1 . . . . . 42 LYS N . 51071 1 37 . 1 . 1 44 44 VAL HG11 H 1 0.5299 . . 2 . . . . . 44 VAL HG11 . 51071 1 38 . 1 . 1 44 44 VAL HG12 H 1 0.5299 . . 2 . . . . . 44 VAL HG11 . 51071 1 39 . 1 . 1 44 44 VAL HG13 H 1 0.5299 . . 2 . . . . . 44 VAL HG11 . 51071 1 40 . 1 . 1 44 44 VAL CG1 C 13 16.9600 . . 2 . . . . . 44 VAL CG1 . 51071 1 41 . 1 . 1 45 45 VAL HG11 H 1 0.4280 . . 2 . . . . . 45 VAL HG11 . 51071 1 42 . 1 . 1 45 45 VAL HG12 H 1 0.4280 . . 2 . . . . . 45 VAL HG11 . 51071 1 43 . 1 . 1 45 45 VAL HG13 H 1 0.4280 . . 2 . . . . . 45 VAL HG11 . 51071 1 44 . 1 . 1 45 45 VAL CG1 C 13 17.8153 . . 2 . . . . . 45 VAL CG1 . 51071 1 45 . 1 . 1 46 46 ILE HD11 H 1 0.2438 . . 1 . . . . . 46 ILE HD11 . 51071 1 46 . 1 . 1 46 46 ILE HD12 H 1 0.2438 . . 1 . . . . . 46 ILE HD11 . 51071 1 47 . 1 . 1 46 46 ILE HD13 H 1 0.2438 . . 1 . . . . . 46 ILE HD11 . 51071 1 48 . 1 . 1 46 46 ILE CD1 C 13 12.2809 . . 1 . . . . . 46 ILE CD1 . 51071 1 49 . 1 . 1 55 55 ILE HD11 H 1 0.3297 . . 1 . . . . . 55 ILE HD11 . 51071 1 50 . 1 . 1 55 55 ILE HD12 H 1 0.3297 . . 1 . . . . . 55 ILE HD11 . 51071 1 51 . 1 . 1 55 55 ILE HD13 H 1 0.3297 . . 1 . . . . . 55 ILE HD11 . 51071 1 52 . 1 . 1 55 55 ILE CD1 C 13 12.3176 . . 1 . . . . . 55 ILE CD1 . 51071 1 53 . 1 . 1 56 56 LEU HD11 H 1 0.5383 . . 2 . . . . . 56 LEU HD11 . 51071 1 54 . 1 . 1 56 56 LEU HD12 H 1 0.5383 . . 2 . . . . . 56 LEU HD11 . 51071 1 55 . 1 . 1 56 56 LEU HD13 H 1 0.5383 . . 2 . . . . . 56 LEU HD11 . 51071 1 56 . 1 . 1 56 56 LEU CD1 C 13 23.5615 . . 2 . . . . . 56 LEU CD1 . 51071 1 57 . 1 . 1 79 79 LEU HD11 H 1 -0.1464 . . 2 . . . . . 79 LEU HD11 . 51071 1 58 . 1 . 1 79 79 LEU HD12 H 1 -0.1464 . . 2 . . . . . 79 LEU HD11 . 51071 1 59 . 1 . 1 79 79 LEU HD13 H 1 -0.1464 . . 2 . . . . . 79 LEU HD11 . 51071 1 60 . 1 . 1 79 79 LEU HD21 H 1 -0.0178 . . 2 . . . . . 79 LEU HD21 . 51071 1 61 . 1 . 1 79 79 LEU HD22 H 1 -0.0178 . . 2 . . . . . 79 LEU HD21 . 51071 1 62 . 1 . 1 79 79 LEU HD23 H 1 -0.0178 . . 2 . . . . . 79 LEU HD21 . 51071 1 63 . 1 . 1 79 79 LEU CD1 C 13 21.8022 . . 2 . . . . . 79 LEU CD1 . 51071 1 64 . 1 . 1 79 79 LEU CD2 C 13 22.4620 . . 2 . . . . . 79 LEU CD2 . 51071 1 65 . 1 . 1 81 81 VAL HG21 H 1 0.4467 . . 2 . . . . . 81 VAL HG21 . 51071 1 66 . 1 . 1 81 81 VAL HG22 H 1 0.4467 . . 2 . . . . . 81 VAL HG21 . 51071 1 67 . 1 . 1 81 81 VAL HG23 H 1 0.4467 . . 2 . . . . . 81 VAL HG21 . 51071 1 68 . 1 . 1 81 81 VAL CG2 C 13 18.7908 . . 2 . . . . . 81 VAL CG2 . 51071 1 69 . 1 . 1 84 84 ILE HD11 H 1 0.5772 . . 1 . . . . . 84 ILE HD11 . 51071 1 70 . 1 . 1 84 84 ILE HD12 H 1 0.5772 . . 1 . . . . . 84 ILE HD11 . 51071 1 71 . 1 . 1 84 84 ILE HD13 H 1 0.5772 . . 1 . . . . . 84 ILE HD11 . 51071 1 72 . 1 . 1 84 84 ILE CD1 C 13 12.3987 . . 1 . . . . . 84 ILE CD1 . 51071 1 73 . 1 . 1 93 93 ILE HD11 H 1 0.5833 . . 1 . . . . . 93 ILE HD11 . 51071 1 74 . 1 . 1 93 93 ILE HD12 H 1 0.5833 . . 1 . . . . . 93 ILE HD11 . 51071 1 75 . 1 . 1 93 93 ILE HD13 H 1 0.5833 . . 1 . . . . . 93 ILE HD11 . 51071 1 76 . 1 . 1 93 93 ILE CD1 C 13 6.1670 . . 1 . . . . . 93 ILE CD1 . 51071 1 77 . 1 . 1 100 100 ILE HD11 H 1 0.0755 . . 1 . . . . . 100 ILE HD11 . 51071 1 78 . 1 . 1 100 100 ILE HD12 H 1 0.0755 . . 1 . . . . . 100 ILE HD11 . 51071 1 79 . 1 . 1 100 100 ILE HD13 H 1 0.0755 . . 1 . . . . . 100 ILE HD11 . 51071 1 80 . 1 . 1 100 100 ILE CD1 C 13 12.1808 . . 1 . . . . . 100 ILE CD1 . 51071 1 81 . 1 . 1 101 101 LYS H H 1 116.3231 . . 1 . . . . . 101 LYS HN . 51071 1 82 . 1 . 1 101 101 LYS N N 15 7.6295 . . 1 . . . . . 101 LYS N . 51071 1 83 . 1 . 1 103 103 VAL HG11 H 1 0.8190 . . 2 . . . . . 103 VAL HG11 . 51071 1 84 . 1 . 1 103 103 VAL HG12 H 1 0.8190 . . 2 . . . . . 103 VAL HG11 . 51071 1 85 . 1 . 1 103 103 VAL HG13 H 1 0.8190 . . 2 . . . . . 103 VAL HG11 . 51071 1 86 . 1 . 1 103 103 VAL CG1 C 13 20.3751 . . 2 . . . . . 103 VAL CG1 . 51071 1 87 . 1 . 1 104 104 LYS H H 1 115.7780 . . 1 . . . . . 104 LYS HN . 51071 1 88 . 1 . 1 104 104 LYS N N 15 8.0582 . . 1 . . . . . 104 LYS N . 51071 1 89 . 1 . 1 112 112 VAL HG11 H 1 0.5812 . . 2 . . . . . 112 VAL HG11 . 51071 1 90 . 1 . 1 112 112 VAL HG12 H 1 0.5812 . . 2 . . . . . 112 VAL HG11 . 51071 1 91 . 1 . 1 112 112 VAL HG13 H 1 0.5812 . . 2 . . . . . 112 VAL HG11 . 51071 1 92 . 1 . 1 112 112 VAL CG1 C 13 19.9544 . . 2 . . . . . 112 VAL CG1 . 51071 1 93 . 1 . 1 113 113 LEU HD11 H 1 0.8729 . . 2 . . . . . 113 LEU HD11 . 51071 1 94 . 1 . 1 113 113 LEU HD12 H 1 0.8729 . . 2 . . . . . 113 LEU HD11 . 51071 1 95 . 1 . 1 113 113 LEU HD13 H 1 0.8729 . . 2 . . . . . 113 LEU HD11 . 51071 1 96 . 1 . 1 113 113 LEU CD1 C 13 24.4024 . . 2 . . . . . 113 LEU CD1 . 51071 1 97 . 1 . 1 120 120 LEU HD11 H 1 0.6858 . . 2 . . . . . 120 LEU HD11 . 51071 1 98 . 1 . 1 120 120 LEU HD12 H 1 0.6858 . . 2 . . . . . 120 LEU HD11 . 51071 1 99 . 1 . 1 120 120 LEU HD13 H 1 0.6858 . . 2 . . . . . 120 LEU HD11 . 51071 1 100 . 1 . 1 120 120 LEU CD1 C 13 24.2082 . . 2 . . . . . 120 LEU CD1 . 51071 1 101 . 1 . 1 125 125 VAL HG11 H 1 -0.3487 . . 2 . . . . . 125 VAL HG11 . 51071 1 102 . 1 . 1 125 125 VAL HG12 H 1 -0.3487 . . 2 . . . . . 125 VAL HG11 . 51071 1 103 . 1 . 1 125 125 VAL HG13 H 1 -0.3487 . . 2 . . . . . 125 VAL HG11 . 51071 1 104 . 1 . 1 125 125 VAL CG1 C 13 16.1473 . . 2 . . . . . 125 VAL CG1 . 51071 1 105 . 1 . 1 128 128 LYS H H 1 120.3154 . . 1 . . . . . 128 LYS HN . 51071 1 106 . 1 . 1 128 128 LYS N N 15 8.3124 . . 1 . . . . . 128 LYS N . 51071 1 107 . 1 . 1 133 133 LEU HD11 H 1 0.1976 . . 2 . . . . . 133 LEU HD11 . 51071 1 108 . 1 . 1 133 133 LEU HD12 H 1 0.1976 . . 2 . . . . . 133 LEU HD11 . 51071 1 109 . 1 . 1 133 133 LEU HD13 H 1 0.1976 . . 2 . . . . . 133 LEU HD11 . 51071 1 110 . 1 . 1 133 133 LEU CD1 C 13 22.9576 . . 2 . . . . . 133 LEU CD1 . 51071 1 111 . 1 . 1 139 139 ILE HD11 H 1 0.6944 . . 1 . . . . . 139 ILE HD11 . 51071 1 112 . 1 . 1 139 139 ILE HD12 H 1 0.6944 . . 1 . . . . . 139 ILE HD11 . 51071 1 113 . 1 . 1 139 139 ILE HD13 H 1 0.6944 . . 1 . . . . . 139 ILE HD11 . 51071 1 114 . 1 . 1 139 139 ILE CD1 C 13 12.3709 . . 1 . . . . . 139 ILE CD1 . 51071 1 115 . 1 . 1 142 142 ILE HD11 H 1 0.4990 . . 1 . . . . . 142 ILE HD11 . 51071 1 116 . 1 . 1 142 142 ILE HD12 H 1 0.4990 . . 1 . . . . . 142 ILE HD11 . 51071 1 117 . 1 . 1 142 142 ILE HD13 H 1 0.4990 . . 1 . . . . . 142 ILE HD11 . 51071 1 118 . 1 . 1 142 142 ILE CD1 C 13 10.8695 . . 1 . . . . . 142 ILE CD1 . 51071 1 119 . 1 . 1 147 147 LYS H H 1 116.1084 . . 1 . . . . . 147 LYS HN . 51071 1 120 . 1 . 1 147 147 LYS N N 15 6.7691 . . 1 . . . . . 147 LYS N . 51071 1 121 . 1 . 1 159 159 LEU HD11 H 1 0.4933 . . 2 . . . . . 159 LEU HD11 . 51071 1 122 . 1 . 1 159 159 LEU HD12 H 1 0.4933 . . 2 . . . . . 159 LEU HD11 . 51071 1 123 . 1 . 1 159 159 LEU HD13 H 1 0.4933 . . 2 . . . . . 159 LEU HD11 . 51071 1 124 . 1 . 1 159 159 LEU CD1 C 13 24.3933 . . 2 . . . . . 159 LEU CD1 . 51071 1 125 . 1 . 1 160 160 VAL HG11 H 1 -0.2136 . . 2 . . . . . 160 VAL HG11 . 51071 1 126 . 1 . 1 160 160 VAL HG12 H 1 -0.2136 . . 2 . . . . . 160 VAL HG11 . 51071 1 127 . 1 . 1 160 160 VAL HG13 H 1 -0.2136 . . 2 . . . . . 160 VAL HG11 . 51071 1 128 . 1 . 1 160 160 VAL CG1 C 13 16.3303 . . 2 . . . . . 160 VAL CG1 . 51071 1 129 . 1 . 1 163 163 ILE HD11 H 1 0.5297 . . 1 . . . . . 163 ILE HD11 . 51071 1 130 . 1 . 1 163 163 ILE HD12 H 1 0.5297 . . 1 . . . . . 163 ILE HD11 . 51071 1 131 . 1 . 1 163 163 ILE HD13 H 1 0.5297 . . 1 . . . . . 163 ILE HD11 . 51071 1 132 . 1 . 1 163 163 ILE CD1 C 13 12.5612 . . 1 . . . . . 163 ILE CD1 . 51071 1 133 . 1 . 1 165 165 LYS H H 1 118.3656 . . 1 . . . . . 165 LYS HN . 51071 1 134 . 1 . 1 165 165 LYS N N 15 7.8847 . . 1 . . . . . 165 LYS N . 51071 1 135 . 1 . 1 167 167 LYS H H 1 119.0148 . . 1 . . . . . 167 LYS HN . 51071 1 136 . 1 . 1 167 167 LYS N N 15 8.5945 . . 1 . . . . . 167 LYS N . 51071 1 137 . 1 . 1 169 169 LYS H H 1 120.5339 . . 1 . . . . . 169 LYS HN . 51071 1 138 . 1 . 1 169 169 LYS N N 15 7.7070 . . 1 . . . . . 169 LYS N . 51071 1 139 . 1 . 1 172 172 LYS H H 1 122.2651 . . 1 . . . . . 172 LYS HN . 51071 1 140 . 1 . 1 172 172 LYS N N 15 7.9932 . . 1 . . . . . 172 LYS N . 51071 1 141 . 1 . 1 175 175 LYS H H 1 120.2734 . . 1 . . . . . 175 LYS HN . 51071 1 142 . 1 . 1 175 175 LYS N N 15 7.9449 . . 1 . . . . . 175 LYS N . 51071 1 143 . 1 . 1 176 176 LYS H H 1 121.3678 . . 1 . . . . . 176 LYS HN . 51071 1 144 . 1 . 1 176 176 LYS N N 15 8.0093 . . 1 . . . . . 176 LYS N . 51071 1 145 . 1 . 1 177 177 LYS H H 1 122.5422 . . 1 . . . . . 177 LYS HN . 51071 1 146 . 1 . 1 177 177 LYS N N 15 8.1172 . . 1 . . . . . 177 LYS N . 51071 1 147 . 1 . 1 178 178 LYS H H 1 123.2571 . . 1 . . . . . 178 LYS HN . 51071 1 148 . 1 . 1 178 178 LYS N N 15 8.2027 . . 1 . . . . . 178 LYS N . 51071 1 149 . 1 . 1 179 179 LYS H H 1 123.7085 . . 1 . . . . . 179 LYS HN . 51071 1 150 . 1 . 1 179 179 LYS N N 15 8.2754 . . 1 . . . . . 179 LYS N . 51071 1 stop_ save_