data_28022 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28022 _Entry.Title ; 1H and 15N assignment of 15N-labeled oncogenic mutant human KRas4B-G12D(1-169) bound to GTP at physiological pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-27 _Entry.Accession_date 2019-09-27 _Entry.Last_release_date 2019-09-27 _Entry.Original_release_date 2019-09-27 _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 . _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 Gyula Palfy . . . . 28022 2 Istvan Vida . . . . 28022 3 Andras Perczel . . . . 28022 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28022 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 129 28022 '1H chemical shifts' 264 28022 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-02-17 2019-09-27 update author 'update entry citation' 28022 1 . . 2020-09-01 2019-09-27 original author 'original release' 28022 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28015 'Full assignment of 13C,15N-labeled oncogenic mutant human KRas4B-G12C(1-169) bound to GTP at physiological pH' 28022 BMRB 28021 '1H and 15N assignment of 15N-labeled wildtype human KRas4B(1-169) bound to GTP at physiological pH' 28022 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28022 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1039/D0SC03441J _Citation.Full_citation . _Citation.Title ; Structural impact of GTP binding on downstream KRAS signaling ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 9272 _Citation.Page_last 9289 _Citation.Year 2020 _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 Dora Menyhard . K. . . 28022 1 2 Gyula Palfy . . . . 28022 1 3 Zoltan Orgovan . . . . 28022 1 4 Istvan Vida . . . . 28022 1 5 Gyorgy Keseru . M. . . 28022 1 6 Andras Perczel . . . . 28022 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28022 _Assembly.ID 1 _Assembly.Name K-Ras-G12D-GTP _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _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 K-Ras-G12D 1 $K-Ras-G12D A . yes native no no . . . 28022 1 2 GTP 2 $entity_GTP A . no native no no . . . 28022 1 3 Mg2+ 3 $entity_MG A . no native no no . . . 28022 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_K-Ras-G12D _Entity.Sf_category entity _Entity.Sf_framecode K-Ras-G12D _Entity.Entry_ID 28022 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name K-Ras-G12D _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 ; GHMTEYKLVVVGADGVGKSA LTIQLIQNHFVDEYDPTIED SYRKQVVIDGETCLLDILDT AGQEEYSAMRDQYMRTGEGF LCVFAINNTKSFEDIHHYRE QIKRVKDSEDVPMVLVGNKC DLPSRTVDTKQAQDLARSYG IPFIETSAKTRQGVDDAFYT LVREIRKHKEK ; _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 171 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation G12D _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 . GLY . 28022 1 2 . HIS . 28022 1 3 . MET . 28022 1 4 . THR . 28022 1 5 . GLU . 28022 1 6 . TYR . 28022 1 7 . LYS . 28022 1 8 . LEU . 28022 1 9 . VAL . 28022 1 10 . VAL . 28022 1 11 . VAL . 28022 1 12 . GLY . 28022 1 13 . ALA . 28022 1 14 . ASP . 28022 1 15 . GLY . 28022 1 16 . VAL . 28022 1 17 . GLY . 28022 1 18 . LYS . 28022 1 19 . SER . 28022 1 20 . ALA . 28022 1 21 . LEU . 28022 1 22 . THR . 28022 1 23 . ILE . 28022 1 24 . GLN . 28022 1 25 . LEU . 28022 1 26 . ILE . 28022 1 27 . GLN . 28022 1 28 . ASN . 28022 1 29 . HIS . 28022 1 30 . PHE . 28022 1 31 . VAL . 28022 1 32 . ASP . 28022 1 33 . GLU . 28022 1 34 . TYR . 28022 1 35 . ASP . 28022 1 36 . PRO . 28022 1 37 . THR . 28022 1 38 . ILE . 28022 1 39 . GLU . 28022 1 40 . ASP . 28022 1 41 . SER . 28022 1 42 . TYR . 28022 1 43 . ARG . 28022 1 44 . LYS . 28022 1 45 . GLN . 28022 1 46 . VAL . 28022 1 47 . VAL . 28022 1 48 . ILE . 28022 1 49 . ASP . 28022 1 50 . GLY . 28022 1 51 . GLU . 28022 1 52 . THR . 28022 1 53 . CYS . 28022 1 54 . LEU . 28022 1 55 . LEU . 28022 1 56 . ASP . 28022 1 57 . ILE . 28022 1 58 . LEU . 28022 1 59 . ASP . 28022 1 60 . THR . 28022 1 61 . ALA . 28022 1 62 . GLY . 28022 1 63 . GLN . 28022 1 64 . GLU . 28022 1 65 . GLU . 28022 1 66 . TYR . 28022 1 67 . SER . 28022 1 68 . ALA . 28022 1 69 . MET . 28022 1 70 . ARG . 28022 1 71 . ASP . 28022 1 72 . GLN . 28022 1 73 . TYR . 28022 1 74 . MET . 28022 1 75 . ARG . 28022 1 76 . THR . 28022 1 77 . GLY . 28022 1 78 . GLU . 28022 1 79 . GLY . 28022 1 80 . PHE . 28022 1 81 . LEU . 28022 1 82 . CYS . 28022 1 83 . VAL . 28022 1 84 . PHE . 28022 1 85 . ALA . 28022 1 86 . ILE . 28022 1 87 . ASN . 28022 1 88 . ASN . 28022 1 89 . THR . 28022 1 90 . LYS . 28022 1 91 . SER . 28022 1 92 . PHE . 28022 1 93 . GLU . 28022 1 94 . ASP . 28022 1 95 . ILE . 28022 1 96 . HIS . 28022 1 97 . HIS . 28022 1 98 . TYR . 28022 1 99 . ARG . 28022 1 100 . GLU . 28022 1 101 . GLN . 28022 1 102 . ILE . 28022 1 103 . LYS . 28022 1 104 . ARG . 28022 1 105 . VAL . 28022 1 106 . LYS . 28022 1 107 . ASP . 28022 1 108 . SER . 28022 1 109 . GLU . 28022 1 110 . ASP . 28022 1 111 . VAL . 28022 1 112 . PRO . 28022 1 113 . MET . 28022 1 114 . VAL . 28022 1 115 . LEU . 28022 1 116 . VAL . 28022 1 117 . GLY . 28022 1 118 . ASN . 28022 1 119 . LYS . 28022 1 120 . CYS . 28022 1 121 . ASP . 28022 1 122 . LEU . 28022 1 123 . PRO . 28022 1 124 . SER . 28022 1 125 . ARG . 28022 1 126 . THR . 28022 1 127 . VAL . 28022 1 128 . ASP . 28022 1 129 . THR . 28022 1 130 . LYS . 28022 1 131 . GLN . 28022 1 132 . ALA . 28022 1 133 . GLN . 28022 1 134 . ASP . 28022 1 135 . LEU . 28022 1 136 . ALA . 28022 1 137 . ARG . 28022 1 138 . SER . 28022 1 139 . TYR . 28022 1 140 . GLY . 28022 1 141 . ILE . 28022 1 142 . PRO . 28022 1 143 . PHE . 28022 1 144 . ILE . 28022 1 145 . GLU . 28022 1 146 . THR . 28022 1 147 . SER . 28022 1 148 . ALA . 28022 1 149 . LYS . 28022 1 150 . THR . 28022 1 151 . ARG . 28022 1 152 . GLN . 28022 1 153 . GLY . 28022 1 154 . VAL . 28022 1 155 . ASP . 28022 1 156 . ASP . 28022 1 157 . ALA . 28022 1 158 . PHE . 28022 1 159 . TYR . 28022 1 160 . THR . 28022 1 161 . LEU . 28022 1 162 . VAL . 28022 1 163 . ARG . 28022 1 164 . GLU . 28022 1 165 . ILE . 28022 1 166 . ARG . 28022 1 167 . LYS . 28022 1 168 . HIS . 28022 1 169 . LYS . 28022 1 170 . GLU . 28022 1 171 . LYS . 28022 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 28022 1 . HIS 2 2 28022 1 . MET 3 3 28022 1 . THR 4 4 28022 1 . GLU 5 5 28022 1 . TYR 6 6 28022 1 . LYS 7 7 28022 1 . LEU 8 8 28022 1 . VAL 9 9 28022 1 . VAL 10 10 28022 1 . VAL 11 11 28022 1 . GLY 12 12 28022 1 . ALA 13 13 28022 1 . ASP 14 14 28022 1 . GLY 15 15 28022 1 . VAL 16 16 28022 1 . GLY 17 17 28022 1 . LYS 18 18 28022 1 . SER 19 19 28022 1 . ALA 20 20 28022 1 . LEU 21 21 28022 1 . THR 22 22 28022 1 . ILE 23 23 28022 1 . GLN 24 24 28022 1 . LEU 25 25 28022 1 . ILE 26 26 28022 1 . GLN 27 27 28022 1 . ASN 28 28 28022 1 . HIS 29 29 28022 1 . PHE 30 30 28022 1 . VAL 31 31 28022 1 . ASP 32 32 28022 1 . GLU 33 33 28022 1 . TYR 34 34 28022 1 . ASP 35 35 28022 1 . PRO 36 36 28022 1 . THR 37 37 28022 1 . ILE 38 38 28022 1 . GLU 39 39 28022 1 . ASP 40 40 28022 1 . SER 41 41 28022 1 . TYR 42 42 28022 1 . ARG 43 43 28022 1 . LYS 44 44 28022 1 . GLN 45 45 28022 1 . VAL 46 46 28022 1 . VAL 47 47 28022 1 . ILE 48 48 28022 1 . ASP 49 49 28022 1 . GLY 50 50 28022 1 . GLU 51 51 28022 1 . THR 52 52 28022 1 . CYS 53 53 28022 1 . LEU 54 54 28022 1 . LEU 55 55 28022 1 . ASP 56 56 28022 1 . ILE 57 57 28022 1 . LEU 58 58 28022 1 . ASP 59 59 28022 1 . THR 60 60 28022 1 . ALA 61 61 28022 1 . GLY 62 62 28022 1 . GLN 63 63 28022 1 . GLU 64 64 28022 1 . GLU 65 65 28022 1 . TYR 66 66 28022 1 . SER 67 67 28022 1 . ALA 68 68 28022 1 . MET 69 69 28022 1 . ARG 70 70 28022 1 . ASP 71 71 28022 1 . GLN 72 72 28022 1 . TYR 73 73 28022 1 . MET 74 74 28022 1 . ARG 75 75 28022 1 . THR 76 76 28022 1 . GLY 77 77 28022 1 . GLU 78 78 28022 1 . GLY 79 79 28022 1 . PHE 80 80 28022 1 . LEU 81 81 28022 1 . CYS 82 82 28022 1 . VAL 83 83 28022 1 . PHE 84 84 28022 1 . ALA 85 85 28022 1 . ILE 86 86 28022 1 . ASN 87 87 28022 1 . ASN 88 88 28022 1 . THR 89 89 28022 1 . LYS 90 90 28022 1 . SER 91 91 28022 1 . PHE 92 92 28022 1 . GLU 93 93 28022 1 . ASP 94 94 28022 1 . ILE 95 95 28022 1 . HIS 96 96 28022 1 . HIS 97 97 28022 1 . TYR 98 98 28022 1 . ARG 99 99 28022 1 . GLU 100 100 28022 1 . GLN 101 101 28022 1 . ILE 102 102 28022 1 . LYS 103 103 28022 1 . ARG 104 104 28022 1 . VAL 105 105 28022 1 . LYS 106 106 28022 1 . ASP 107 107 28022 1 . SER 108 108 28022 1 . GLU 109 109 28022 1 . ASP 110 110 28022 1 . VAL 111 111 28022 1 . PRO 112 112 28022 1 . MET 113 113 28022 1 . VAL 114 114 28022 1 . LEU 115 115 28022 1 . VAL 116 116 28022 1 . GLY 117 117 28022 1 . ASN 118 118 28022 1 . LYS 119 119 28022 1 . CYS 120 120 28022 1 . ASP 121 121 28022 1 . LEU 122 122 28022 1 . PRO 123 123 28022 1 . SER 124 124 28022 1 . ARG 125 125 28022 1 . THR 126 126 28022 1 . VAL 127 127 28022 1 . ASP 128 128 28022 1 . THR 129 129 28022 1 . LYS 130 130 28022 1 . GLN 131 131 28022 1 . ALA 132 132 28022 1 . GLN 133 133 28022 1 . ASP 134 134 28022 1 . LEU 135 135 28022 1 . ALA 136 136 28022 1 . ARG 137 137 28022 1 . SER 138 138 28022 1 . TYR 139 139 28022 1 . GLY 140 140 28022 1 . ILE 141 141 28022 1 . PRO 142 142 28022 1 . PHE 143 143 28022 1 . ILE 144 144 28022 1 . GLU 145 145 28022 1 . THR 146 146 28022 1 . SER 147 147 28022 1 . ALA 148 148 28022 1 . LYS 149 149 28022 1 . THR 150 150 28022 1 . ARG 151 151 28022 1 . GLN 152 152 28022 1 . GLY 153 153 28022 1 . VAL 154 154 28022 1 . ASP 155 155 28022 1 . ASP 156 156 28022 1 . ALA 157 157 28022 1 . PHE 158 158 28022 1 . TYR 159 159 28022 1 . THR 160 160 28022 1 . LEU 161 161 28022 1 . VAL 162 162 28022 1 . ARG 163 163 28022 1 . GLU 164 164 28022 1 . ILE 165 165 28022 1 . ARG 166 166 28022 1 . LYS 167 167 28022 1 . HIS 168 168 28022 1 . LYS 169 169 28022 1 . GLU 170 170 28022 1 . LYS 171 171 28022 1 stop_ save_ save_entity_GTP _Entity.Sf_category entity _Entity.Sf_framecode entity_GTP _Entity.Entry_ID 28022 _Entity.ID 2 _Entity.BMRB_code GTP _Entity.Name GUANOSINE-5'-TRIPHOSPHATE _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 28022 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 28022 2 GTP 'Three letter code' 28022 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 28022 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 28022 _Entity.ID 3 _Entity.BMRB_code MG _Entity.Name 'MAGNESIUM ION' _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 28022 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 28022 3 MG 'Three letter code' 28022 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 28022 3 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 28022 _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 $K-Ras-G12D . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28022 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 28022 _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 $K-Ras-G12D . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET-15b . . . 28022 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 28022 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 28022 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 28022 MG [Mg++] SMILES CACTVS 3.341 28022 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 28022 MG [Mg+2] SMILES ACDLabs 10.04 28022 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 28022 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 28022 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 28022 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 28022 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 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 28022 MG stop_ save_ save_chem_comp_GTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GTP _Chem_comp.Entry_ID 28022 _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 2013-03-23 _Chem_comp.Modified_date 2013-03-23 _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 . _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 yes _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 28022 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 28022 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 28022 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 28022 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 28022 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 28022 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 28022 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 28022 GTP "guanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 28022 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 no no . . . . 4.566 . 31.391 . 21.635 . -6.030 -2.367 0.637 1 . 28022 GTP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 4.613 . 31.907 . 23.069 . -7.326 -1.996 0.026 2 . 28022 GTP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 3.892 . 32.319 . 20.631 . -6.285 -2.982 2.103 3 . 28022 GTP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 4.143 . 30.012 . 21.613 . -5.296 -3.463 -0.286 4 . 28022 GTP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 6.160 . 31.360 . 21.228 . -5.101 -1.058 0.758 5 . 28022 GTP PB PB PB PB . P . . N 0 . . . 1 no no . . . . 6.877 . 31.202 . 19.745 . -4.818 0.206 -0.199 6 . 28022 GTP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 7.079 . 29.709 . 19.473 . -4.732 -0.250 -1.605 7 . 28022 GTP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 6.125 . 31.970 . 18.749 . -6.017 1.269 -0.052 8 . 28022 GTP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 8.251 . 31.890 . 20.003 . -3.429 0.900 0.226 9 . 28022 GTP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 8.846 . 33.261 . 19.411 . -2.449 1.965 -0.479 10 . 28022 GTP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 8.888 . 33.256 . 17.957 . -2.350 1.662 -1.925 11 . 28022 GTP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 8.105 . 34.398 . 20.129 . -3.040 3.450 -0.282 12 . 28022 GTP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 10.430 . 33.153 . 19.900 . -0.988 1.876 0.190 13 . 28022 GTP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 10.549 . 33.044 . 21.378 . 0.134 2.622 -0.287 14 . 28022 GTP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 12.046 . 33.618 . 21.474 . 1.360 2.304 0.570 15 . 28022 GTP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 13.052 . 32.830 . 20.818 . 1.749 0.933 0.378 16 . 28022 GTP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 12.307 . 34.969 . 21.057 . 2.548 3.182 0.132 17 . 28022 GTP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 13.109 . 35.672 . 21.971 . 2.994 3.997 1.218 18 . 28022 GTP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 12.839 . 34.971 . 19.593 . 3.645 2.166 -0.269 19 . 28022 GTP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 13.672 . 35.961 . 19.355 . 4.929 2.593 0.190 20 . 28022 GTP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 13.846 . 33.622 . 19.927 . 3.188 0.886 0.476 21 . 28022 GTP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 14.001 . 32.833 . 18.649 . 3.711 -0.311 -0.188 22 . 28022 GTP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 12.934 . 32.452 . 17.848 . 3.094 -1.021 -1.176 23 . 28022 GTP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 13.640 . 31.798 . 16.899 . 3.843 -2.023 -1.533 24 . 28022 GTP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 15.029 . 31.889 . 17.001 . 4.981 -2.017 -0.798 25 . 28022 GTP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 15.899 . 31.394 . 16.238 . 6.129 -2.842 -0.753 26 . 28022 GTP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 15.982 . 30.680 . 15.191 . 6.235 -3.807 -1.491 27 . 28022 GTP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 17.274 . 31.628 . 16.800 . 7.106 -2.535 0.129 28 . 28022 GTP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 17.304 . 32.295 . 17.896 . 6.978 -1.454 0.950 29 . 28022 GTP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 18.677 . 32.450 . 18.475 . 7.986 -1.165 1.835 30 . 28022 GTP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 16.384 . 32.736 . 18.739 . 5.916 -0.679 0.917 31 . 28022 GTP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 15.218 . 32.517 . 18.135 . 4.911 -0.918 0.066 32 . 28022 GTP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 no no . . . . 3.595 . 33.105 . 21.075 . -6.838 -3.775 2.106 33 . 28022 GTP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 no no . . . . 3.982 . 29.715 . 22.501 . -4.439 -3.753 0.055 34 . 28022 GTP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 5.858 . 31.396 . 18.041 . -6.132 1.611 0.846 35 . 28022 GTP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 7.743 . 34.996 . 19.486 . -3.133 3.717 0.643 36 . 28022 GTP H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 9.819 . 33.672 . 21.910 . 0.335 2.352 -1.324 37 . 28022 GTP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 10.469 . 32.007 . 21.735 . -0.086 3.688 -0.226 38 . 28022 GTP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 12.283 . 33.581 . 22.548 . 1.133 2.480 1.621 39 . 28022 GTP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 11.335 . 35.482 . 21.016 . 2.270 3.803 -0.720 40 . 28022 GTP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.253 . 36.555 . 21.653 . 3.741 4.571 0.998 41 . 28022 GTP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 12.075 . 34.730 . 18.840 . 3.652 2.007 -1.347 42 . 28022 GTP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 13.966 . 35.918 . 18.453 . 5.218 3.438 -0.180 43 . 28022 GTP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 14.805 . 33.958 . 20.347 . 3.503 0.916 1.519 44 . 28022 GTP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 11.873 . 32.624 . 17.951 . 2.128 -0.786 -1.599 45 . 28022 GTP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 18.102 . 31.290 . 16.354 . 7.903 -3.086 0.179 46 . 28022 GTP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 18.794 . 32.845 . 19.386 . 8.776 -1.728 1.870 47 . 28022 GTP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 19.477 . 32.159 . 17.950 . 7.909 -0.399 2.425 48 . 28022 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 no N 1 . 28022 GTP 2 . SING PG O2G no N 2 . 28022 GTP 3 . SING PG O3G no N 3 . 28022 GTP 4 . SING PG O3B no N 4 . 28022 GTP 5 . SING O2G HOG2 no N 5 . 28022 GTP 6 . SING O3G HOG3 no N 6 . 28022 GTP 7 . SING O3B PB no N 7 . 28022 GTP 8 . DOUB PB O1B no N 8 . 28022 GTP 9 . SING PB O2B no N 9 . 28022 GTP 10 . SING PB O3A no N 10 . 28022 GTP 11 . SING O2B HOB2 no N 11 . 28022 GTP 12 . SING O3A PA no N 12 . 28022 GTP 13 . DOUB PA O1A no N 13 . 28022 GTP 14 . SING PA O2A no N 14 . 28022 GTP 15 . SING PA O5' no N 15 . 28022 GTP 16 . SING O2A HOA2 no N 16 . 28022 GTP 17 . SING O5' C5' no N 17 . 28022 GTP 18 . SING C5' C4' no N 18 . 28022 GTP 19 . SING C5' H5' no N 19 . 28022 GTP 20 . SING C5' H5'' no N 20 . 28022 GTP 21 . SING C4' O4' no N 21 . 28022 GTP 22 . SING C4' C3' no N 22 . 28022 GTP 23 . SING C4' H4' no N 23 . 28022 GTP 24 . SING O4' C1' no N 24 . 28022 GTP 25 . SING C3' O3' no N 25 . 28022 GTP 26 . SING C3' C2' no N 26 . 28022 GTP 27 . SING C3' H3' no N 27 . 28022 GTP 28 . SING O3' HO3' no N 28 . 28022 GTP 29 . SING C2' O2' no N 29 . 28022 GTP 30 . SING C2' C1' no N 30 . 28022 GTP 31 . SING C2' H2' no N 31 . 28022 GTP 32 . SING O2' HO2' no N 32 . 28022 GTP 33 . SING C1' N9 no N 33 . 28022 GTP 34 . SING C1' H1' no N 34 . 28022 GTP 35 . SING N9 C8 yes N 35 . 28022 GTP 36 . SING N9 C4 yes N 36 . 28022 GTP 37 . DOUB C8 N7 yes N 37 . 28022 GTP 38 . SING C8 H8 no N 38 . 28022 GTP 39 . SING N7 C5 yes N 39 . 28022 GTP 40 . SING C5 C6 no N 40 . 28022 GTP 41 . DOUB C5 C4 yes N 41 . 28022 GTP 42 . DOUB C6 O6 no N 42 . 28022 GTP 43 . SING C6 N1 no N 43 . 28022 GTP 44 . SING N1 C2 no N 44 . 28022 GTP 45 . SING N1 HN1 no N 45 . 28022 GTP 46 . SING C2 N2 no N 46 . 28022 GTP 47 . DOUB C2 N3 no N 47 . 28022 GTP 48 . SING N2 HN21 no N 48 . 28022 GTP 49 . SING N2 HN22 no N 49 . 28022 GTP 50 . SING N3 C4 no N 50 . 28022 GTP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28022 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 K-Ras-G12D '[U-100% 15N]' . . 1 $K-Ras-G12D . . 0.4 . . mM . . . . 28022 1 2 GTP 'natural abundance' . . 2 $entity_GTP . . 100 . . mM . . . . 28022 1 3 MgCl2 'natural abundance' . . 3 $entity_MG . . 15 . . mM . . . . 28022 1 4 EDTA 'natural abundance' . . . . . . 10 . . mM . . . . 28022 1 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 28022 1 6 DSS 'natural abundance' . . . . . . 1 . . % . . . . 28022 1 7 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 28022 1 8 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 28022 1 9 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 28022 1 10 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 28022 1 11 NaN3 'natural abundance' . . . . . . 3 . . mM . . . . 28022 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 28022 _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' 150 . mM 28022 1 pH 7.4 . pH 28022 1 pressure 1 . atm 28022 1 temperature 298 . K 28022 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28022 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28022 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 28022 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 28022 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 28022 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 28022 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 28022 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 28022 _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 spectrometer_1 Bruker Avance . 700 . . . 28022 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 28022 _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 $spectrometer_1 . . . . . . . . . . . . . . . . . 28022 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28022 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 28022 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 28022 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 28022 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28022 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28022 _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 $chemical_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' . . . 28022 1 2 '3D 1H-15N NOESY' . . . 28022 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 3 3 MET H H 1 8.307 0.020 . 1 . . . . . 3 MET H . 28022 1 2 . 1 . 1 3 3 MET N N 15 122.729 0.3 . 1 . . . . . 3 MET N . 28022 1 3 . 1 . 1 4 4 THR H H 1 8.642 0.020 . 1 . . . . . 4 THR H . 28022 1 4 . 1 . 1 4 4 THR HA H 1 3.899 0.020 . 1 . . . . . 4 THR HA . 28022 1 5 . 1 . 1 4 4 THR N N 15 122.801 0.3 . 1 . . . . . 4 THR N . 28022 1 6 . 1 . 1 5 5 GLU H H 1 8.398 0.020 . 1 . . . . . 5 GLU H . 28022 1 7 . 1 . 1 5 5 GLU HA H 1 4.016 0.020 . 1 . . . . . 5 GLU HA . 28022 1 8 . 1 . 1 5 5 GLU N N 15 126.885 0.3 . 1 . . . . . 5 GLU N . 28022 1 9 . 1 . 1 6 6 TYR H H 1 8.736 0.020 . 1 . . . . . 6 TYR H . 28022 1 10 . 1 . 1 6 6 TYR HA H 1 5.259 0.020 . 1 . . . . . 6 TYR HA . 28022 1 11 . 1 . 1 6 6 TYR N N 15 122.358 0.3 . 1 . . . . . 6 TYR N . 28022 1 12 . 1 . 1 7 7 LYS H H 1 9.163 0.020 . 1 . . . . . 7 LYS H . 28022 1 13 . 1 . 1 7 7 LYS HA H 1 5.054 0.020 . 1 . . . . . 7 LYS HA . 28022 1 14 . 1 . 1 7 7 LYS N N 15 123.788 0.3 . 1 . . . . . 7 LYS N . 28022 1 15 . 1 . 1 8 8 LEU H H 1 9.258 0.020 . 1 . . . . . 8 LEU H . 28022 1 16 . 1 . 1 8 8 LEU HA H 1 5.127 0.020 . 1 . . . . . 8 LEU HA . 28022 1 17 . 1 . 1 8 8 LEU N N 15 126.167 0.3 . 1 . . . . . 8 LEU N . 28022 1 18 . 1 . 1 9 9 VAL H H 1 8.143 0.020 . 1 . . . . . 9 VAL H . 28022 1 19 . 1 . 1 9 9 VAL N N 15 122.207 0.3 . 1 . . . . . 9 VAL N . 28022 1 20 . 1 . 1 11 11 VAL H H 1 9.136 0.020 . 1 . . . . . 11 VAL H . 28022 1 21 . 1 . 1 11 11 VAL HA H 1 4.703 0.020 . 1 . . . . . 11 VAL HA . 28022 1 22 . 1 . 1 11 11 VAL N N 15 120.234 0.3 . 1 . . . . . 11 VAL N . 28022 1 23 . 1 . 1 12 12 GLY H H 1 7.823 0.020 . 1 . . . . . 12 GLY H . 28022 1 24 . 1 . 1 12 12 GLY HA2 H 1 4.133 0.020 . 1 . . . . . 12 GLY HA2 . 28022 1 25 . 1 . 1 12 12 GLY HA3 H 1 4.133 0.020 . 1 . . . . . 12 GLY HA3 . 28022 1 26 . 1 . 1 12 12 GLY N N 15 108.301 0.3 . 1 . . . . . 12 GLY N . 28022 1 27 . 1 . 1 15 15 GLY H H 1 8.803 0.020 . 1 . . . . . 15 GLY H . 28022 1 28 . 1 . 1 15 15 GLY N N 15 114.693 0.3 . 1 . . . . . 15 GLY N . 28022 1 29 . 1 . 1 16 16 VAL H H 1 7.418 0.020 . 1 . . . . . 16 VAL H . 28022 1 30 . 1 . 1 16 16 VAL HA H 1 3.943 0.020 . 1 . . . . . 16 VAL HA . 28022 1 31 . 1 . 1 16 16 VAL N N 15 112.473 0.3 . 1 . . . . . 16 VAL N . 28022 1 32 . 1 . 1 17 17 GLY H H 1 8.454 0.020 . 1 . . . . . 17 GLY H . 28022 1 33 . 1 . 1 17 17 GLY HA2 H 1 4.732 0.020 . 2 . . . . . 17 GLY HA2 . 28022 1 34 . 1 . 1 17 17 GLY HA3 H 1 4.805 0.020 . 2 . . . . . 17 GLY HA3 . 28022 1 35 . 1 . 1 17 17 GLY N N 15 107.808 0.3 . 1 . . . . . 17 GLY N . 28022 1 36 . 1 . 1 18 18 LYS H H 1 9.061 0.020 . 1 . . . . . 18 LYS H . 28022 1 37 . 1 . 1 18 18 LYS HA H 1 4.367 0.020 . 1 . . . . . 18 LYS HA . 28022 1 38 . 1 . 1 18 18 LYS N N 15 122.926 0.3 . 1 . . . . . 18 LYS N . 28022 1 39 . 1 . 1 19 19 SER H H 1 9.235 0.020 . 1 . . . . . 19 SER H . 28022 1 40 . 1 . 1 19 19 SER HA H 1 4.812 0.020 . 1 . . . . . 19 SER HA . 28022 1 41 . 1 . 1 19 19 SER N N 15 120.561 0.3 . 1 . . . . . 19 SER N . 28022 1 42 . 1 . 1 20 20 ALA H H 1 9.826 0.020 . 1 . . . . . 20 ALA H . 28022 1 43 . 1 . 1 20 20 ALA HA H 1 4.162 0.020 . 1 . . . . . 20 ALA HA . 28022 1 44 . 1 . 1 20 20 ALA HB1 H 1 1.397 0.020 . 1 . . . . . 20 ALA HB . 28022 1 45 . 1 . 1 20 20 ALA HB2 H 1 1.397 0.020 . 1 . . . . . 20 ALA HB . 28022 1 46 . 1 . 1 20 20 ALA HB3 H 1 1.397 0.020 . 1 . . . . . 20 ALA HB . 28022 1 47 . 1 . 1 20 20 ALA N N 15 125.946 0.3 . 1 . . . . . 20 ALA N . 28022 1 48 . 1 . 1 21 21 LEU H H 1 8.936 0.020 . 1 . . . . . 21 LEU H . 28022 1 49 . 1 . 1 21 21 LEU HA H 1 3.913 0.020 . 1 . . . . . 21 LEU HA . 28022 1 50 . 1 . 1 21 21 LEU N N 15 120.304 0.3 . 1 . . . . . 21 LEU N . 28022 1 51 . 1 . 1 22 22 THR H H 1 7.687 0.020 . 1 . . . . . 22 THR H . 28022 1 52 . 1 . 1 22 22 THR HA H 1 4.396 0.020 . 1 . . . . . 22 THR HA . 28022 1 53 . 1 . 1 22 22 THR N N 15 117.417 0.3 . 1 . . . . . 22 THR N . 28022 1 54 . 1 . 1 23 23 ILE H H 1 9.329 0.020 . 1 . . . . . 23 ILE H . 28022 1 55 . 1 . 1 23 23 ILE HA H 1 4.045 0.020 . 1 . . . . . 23 ILE HA . 28022 1 56 . 1 . 1 23 23 ILE N N 15 121.478 0.3 . 1 . . . . . 23 ILE N . 28022 1 57 . 1 . 1 25 25 LEU H H 1 7.629 0.020 . 1 . . . . . 25 LEU H . 28022 1 58 . 1 . 1 25 25 LEU HA H 1 3.703 0.020 . 1 . . . . . 25 LEU HA . 28022 1 59 . 1 . 1 25 25 LEU HB2 H 1 1.662 0.020 . 1 . . . . . 25 LEU HB2 . 28022 1 60 . 1 . 1 25 25 LEU HB3 H 1 1.662 0.020 . 1 . . . . . 25 LEU HB3 . 28022 1 61 . 1 . 1 25 25 LEU HD11 H 1 0.896 0.020 . 1 . . . . . 25 LEU HD1 . 28022 1 62 . 1 . 1 25 25 LEU HD12 H 1 0.896 0.020 . 1 . . . . . 25 LEU HD1 . 28022 1 63 . 1 . 1 25 25 LEU HD13 H 1 0.896 0.020 . 1 . . . . . 25 LEU HD1 . 28022 1 64 . 1 . 1 25 25 LEU HD21 H 1 0.622 0.020 . 1 . . . . . 25 LEU HD2 . 28022 1 65 . 1 . 1 25 25 LEU HD22 H 1 0.622 0.020 . 1 . . . . . 25 LEU HD2 . 28022 1 66 . 1 . 1 25 25 LEU HD23 H 1 0.622 0.020 . 1 . . . . . 25 LEU HD2 . 28022 1 67 . 1 . 1 25 25 LEU N N 15 120.727 0.3 . 1 . . . . . 25 LEU N . 28022 1 68 . 1 . 1 26 26 ILE H H 1 8.165 0.020 . 1 . . . . . 26 ILE H . 28022 1 69 . 1 . 1 26 26 ILE N N 15 113.984 0.3 . 1 . . . . . 26 ILE N . 28022 1 70 . 1 . 1 27 27 GLN H H 1 9.000 0.020 . 1 . . . . . 27 GLN H . 28022 1 71 . 1 . 1 27 27 GLN HA H 1 4.584 0.020 . 1 . . . . . 27 GLN HA . 28022 1 72 . 1 . 1 27 27 GLN HB2 H 1 2.217 0.020 . 2 . . . . . 27 GLN HB2 . 28022 1 73 . 1 . 1 27 27 GLN HB3 H 1 2.265 0.020 . 2 . . . . . 27 GLN HB3 . 28022 1 74 . 1 . 1 27 27 GLN N N 15 116.455 0.3 . 1 . . . . . 27 GLN N . 28022 1 75 . 1 . 1 28 28 ASN H H 1 8.072 0.020 . 1 . . . . . 28 ASN H . 28022 1 76 . 1 . 1 28 28 ASN N N 15 116.943 0.3 . 1 . . . . . 28 ASN N . 28022 1 77 . 1 . 1 29 29 HIS H H 1 6.698 0.020 . 1 . . . . . 29 HIS H . 28022 1 78 . 1 . 1 29 29 HIS HA H 1 4.805 0.020 . 1 . . . . . 29 HIS HA . 28022 1 79 . 1 . 1 29 29 HIS N N 15 112.424 0.3 . 1 . . . . . 29 HIS N . 28022 1 80 . 1 . 1 30 30 PHE H H 1 8.422 0.020 . 1 . . . . . 30 PHE H . 28022 1 81 . 1 . 1 30 30 PHE N N 15 122.736 0.3 . 1 . . . . . 30 PHE N . 28022 1 82 . 1 . 1 31 31 VAL H H 1 7.761 0.020 . 1 . . . . . 31 VAL H . 28022 1 83 . 1 . 1 31 31 VAL HA H 1 4.776 0.020 . 1 . . . . . 31 VAL HA . 28022 1 84 . 1 . 1 31 31 VAL N N 15 128.973 0.3 . 1 . . . . . 31 VAL N . 28022 1 85 . 1 . 1 34 34 TYR H H 1 8.896 0.020 . 1 . . . . . 34 TYR H . 28022 1 86 . 1 . 1 34 34 TYR HA H 1 4.820 0.020 . 1 . . . . . 34 TYR HA . 28022 1 87 . 1 . 1 34 34 TYR N N 15 127.102 0.3 . 1 . . . . . 34 TYR N . 28022 1 88 . 1 . 1 37 37 THR H H 1 9.710 0.020 . 1 . . . . . 37 THR H . 28022 1 89 . 1 . 1 37 37 THR HA H 1 4.601 0.020 . 1 . . . . . 37 THR HA . 28022 1 90 . 1 . 1 37 37 THR N N 15 114.518 0.3 . 1 . . . . . 37 THR N . 28022 1 91 . 1 . 1 41 41 SER H H 1 8.205 0.020 . 1 . . . . . 41 SER H . 28022 1 92 . 1 . 1 41 41 SER N N 15 114.465 0.3 . 1 . . . . . 41 SER N . 28022 1 93 . 1 . 1 42 42 TYR H H 1 9.100 0.020 . 1 . . . . . 42 TYR H . 28022 1 94 . 1 . 1 42 42 TYR HA H 1 5.463 0.020 . 1 . . . . . 42 TYR HA . 28022 1 95 . 1 . 1 42 42 TYR N N 15 121.610 0.3 . 1 . . . . . 42 TYR N . 28022 1 96 . 1 . 1 43 43 ARG H H 1 8.624 0.020 . 1 . . . . . 43 ARG H . 28022 1 97 . 1 . 1 43 43 ARG HA H 1 4.747 0.020 . 1 . . . . . 43 ARG HA . 28022 1 98 . 1 . 1 43 43 ARG N N 15 120.509 0.3 . 1 . . . . . 43 ARG N . 28022 1 99 . 1 . 1 44 44 LYS H H 1 8.710 0.020 . 1 . . . . . 44 LYS H . 28022 1 100 . 1 . 1 44 44 LYS HA H 1 4.440 0.020 . 1 . . . . . 44 LYS HA . 28022 1 101 . 1 . 1 44 44 LYS N N 15 122.759 0.3 . 1 . . . . . 44 LYS N . 28022 1 102 . 1 . 1 45 45 GLN H H 1 8.928 0.020 . 1 . . . . . 45 GLN H . 28022 1 103 . 1 . 1 45 45 GLN HA H 1 4.513 0.020 . 1 . . . . . 45 GLN HA . 28022 1 104 . 1 . 1 45 45 GLN N N 15 129.322 0.3 . 1 . . . . . 45 GLN N . 28022 1 105 . 1 . 1 46 46 VAL H H 1 9.066 0.020 . 1 . . . . . 46 VAL H . 28022 1 106 . 1 . 1 46 46 VAL HA H 1 5.361 0.020 . 1 . . . . . 46 VAL HA . 28022 1 107 . 1 . 1 46 46 VAL N N 15 121.708 0.3 . 1 . . . . . 46 VAL N . 28022 1 108 . 1 . 1 47 47 VAL H H 1 8.177 0.020 . 1 . . . . . 47 VAL H . 28022 1 109 . 1 . 1 47 47 VAL N N 15 122.560 0.3 . 1 . . . . . 47 VAL N . 28022 1 110 . 1 . 1 48 48 ILE H H 1 8.380 0.020 . 1 . . . . . 48 ILE H . 28022 1 111 . 1 . 1 48 48 ILE HA H 1 4.630 0.020 . 1 . . . . . 48 ILE HA . 28022 1 112 . 1 . 1 48 48 ILE N N 15 126.112 0.3 . 1 . . . . . 48 ILE N . 28022 1 113 . 1 . 1 49 49 ASP H H 1 9.574 0.020 . 1 . . . . . 49 ASP H . 28022 1 114 . 1 . 1 49 49 ASP HA H 1 4.776 0.020 . 1 . . . . . 49 ASP HA . 28022 1 115 . 1 . 1 49 49 ASP N N 15 130.306 0.3 . 1 . . . . . 49 ASP N . 28022 1 116 . 1 . 1 50 50 GLY H H 1 8.343 0.020 . 1 . . . . . 50 GLY H . 28022 1 117 . 1 . 1 50 50 GLY HA2 H 1 4.163 0.020 . 2 . . . . . 50 GLY HA2 . 28022 1 118 . 1 . 1 50 50 GLY HA3 H 1 3.431 0.020 . 2 . . . . . 50 GLY HA3 . 28022 1 119 . 1 . 1 50 50 GLY N N 15 103.465 0.3 . 1 . . . . . 50 GLY N . 28022 1 120 . 1 . 1 51 51 GLU H H 1 7.737 0.020 . 1 . . . . . 51 GLU H . 28022 1 121 . 1 . 1 51 51 GLU HA H 1 4.613 0.020 . 1 . . . . . 51 GLU HA . 28022 1 122 . 1 . 1 51 51 GLU HB2 H 1 1.800 0.020 . 2 . . . . . 51 GLU HB2 . 28022 1 123 . 1 . 1 51 51 GLU HB3 H 1 2.034 0.020 . 2 . . . . . 51 GLU HB3 . 28022 1 124 . 1 . 1 51 51 GLU N N 15 122.668 0.3 . 1 . . . . . 51 GLU N . 28022 1 125 . 1 . 1 52 52 THR H H 1 9.076 0.020 . 1 . . . . . 52 THR H . 28022 1 126 . 1 . 1 52 52 THR HA H 1 4.659 0.020 . 1 . . . . . 52 THR HA . 28022 1 127 . 1 . 1 52 52 THR N N 15 125.632 0.3 . 1 . . . . . 52 THR N . 28022 1 128 . 1 . 1 53 53 CYS H H 1 9.396 0.020 . 1 . . . . . 53 CYS H . 28022 1 129 . 1 . 1 53 53 CYS HA H 1 4.586 0.020 . 1 . . . . . 53 CYS HA . 28022 1 130 . 1 . 1 53 53 CYS N N 15 125.294 0.3 . 1 . . . . . 53 CYS N . 28022 1 131 . 1 . 1 54 54 LEU H H 1 8.864 0.020 . 1 . . . . . 54 LEU H . 28022 1 132 . 1 . 1 54 54 LEU HA H 1 5.171 0.020 . 1 . . . . . 54 LEU HA . 28022 1 133 . 1 . 1 54 54 LEU N N 15 122.963 0.3 . 1 . . . . . 54 LEU N . 28022 1 134 . 1 . 1 55 55 LEU H H 1 9.193 0.020 . 1 . . . . . 55 LEU H . 28022 1 135 . 1 . 1 55 55 LEU HA H 1 4.908 0.020 . 1 . . . . . 55 LEU HA . 28022 1 136 . 1 . 1 55 55 LEU N N 15 123.876 0.3 . 1 . . . . . 55 LEU N . 28022 1 137 . 1 . 1 76 76 THR H H 1 7.534 0.020 . 1 . . . . . 76 THR H . 28022 1 138 . 1 . 1 76 76 THR HA H 1 4.189 0.020 . 1 . . . . . 76 THR HA . 28022 1 139 . 1 . 1 76 76 THR N N 15 108.369 0.3 . 1 . . . . . 76 THR N . 28022 1 140 . 1 . 1 77 77 GLY H H 1 7.888 0.020 . 1 . . . . . 77 GLY H . 28022 1 141 . 1 . 1 77 77 GLY HA2 H 1 3.560 0.020 . 2 . . . . . 77 GLY HA2 . 28022 1 142 . 1 . 1 77 77 GLY HA3 H 1 3.195 0.020 . 2 . . . . . 77 GLY HA3 . 28022 1 143 . 1 . 1 77 77 GLY N N 15 107.774 0.3 . 1 . . . . . 77 GLY N . 28022 1 144 . 1 . 1 78 78 GLU H H 1 8.550 0.020 . 1 . . . . . 78 GLU H . 28022 1 145 . 1 . 1 78 78 GLU HA H 1 4.455 0.020 . 1 . . . . . 78 GLU HA . 28022 1 146 . 1 . 1 78 78 GLU N N 15 120.416 0.3 . 1 . . . . . 78 GLU N . 28022 1 147 . 1 . 1 79 79 GLY H H 1 7.225 0.020 . 1 . . . . . 79 GLY H . 28022 1 148 . 1 . 1 79 79 GLY HA2 H 1 3.138 0.020 . 1 . . . . . 79 GLY HA2 . 28022 1 149 . 1 . 1 79 79 GLY HA3 H 1 3.138 0.020 . 1 . . . . . 79 GLY HA3 . 28022 1 150 . 1 . 1 79 79 GLY N N 15 101.098 0.3 . 1 . . . . . 79 GLY N . 28022 1 151 . 1 . 1 80 80 PHE H H 1 8.177 0.020 . 1 . . . . . 80 PHE H . 28022 1 152 . 1 . 1 80 80 PHE HA H 1 4.937 0.020 . 1 . . . . . 80 PHE HA . 28022 1 153 . 1 . 1 80 80 PHE N N 15 120.993 0.3 . 1 . . . . . 80 PHE N . 28022 1 154 . 1 . 1 81 81 LEU H H 1 9.307 0.020 . 1 . . . . . 81 LEU H . 28022 1 155 . 1 . 1 81 81 LEU HA H 1 5.434 0.020 . 1 . . . . . 81 LEU HA . 28022 1 156 . 1 . 1 81 81 LEU N N 15 128.193 0.3 . 1 . . . . . 81 LEU N . 28022 1 157 . 1 . 1 82 82 CYS H H 1 8.842 0.020 . 1 . . . . . 82 CYS H . 28022 1 158 . 1 . 1 82 82 CYS HA H 1 4.659 0.020 . 1 . . . . . 82 CYS HA . 28022 1 159 . 1 . 1 82 82 CYS N N 15 125.181 0.3 . 1 . . . . . 82 CYS N . 28022 1 160 . 1 . 1 83 83 VAL H H 1 9.187 0.020 . 1 . . . . . 83 VAL H . 28022 1 161 . 1 . 1 83 83 VAL HA H 1 4.732 0.020 . 1 . . . . . 83 VAL HA . 28022 1 162 . 1 . 1 83 83 VAL N N 15 126.259 0.3 . 1 . . . . . 83 VAL N . 28022 1 163 . 1 . 1 84 84 PHE H H 1 9.286 0.020 . 1 . . . . . 84 PHE H . 28022 1 164 . 1 . 1 84 84 PHE HA H 1 4.937 0.020 . 1 . . . . . 84 PHE HA . 28022 1 165 . 1 . 1 84 84 PHE N N 15 123.696 0.3 . 1 . . . . . 84 PHE N . 28022 1 166 . 1 . 1 85 85 ALA H H 1 8.778 0.020 . 1 . . . . . 85 ALA H . 28022 1 167 . 1 . 1 85 85 ALA HA H 1 3.987 0.020 . 1 . . . . . 85 ALA HA . 28022 1 168 . 1 . 1 85 85 ALA N N 15 121.527 0.3 . 1 . . . . . 85 ALA N . 28022 1 169 . 1 . 1 86 86 ILE H H 1 8.542 0.020 . 1 . . . . . 86 ILE H . 28022 1 170 . 1 . 1 86 86 ILE HA H 1 5.054 0.020 . 1 . . . . . 86 ILE HA . 28022 1 171 . 1 . 1 86 86 ILE N N 15 113.461 0.3 . 1 . . . . . 86 ILE N . 28022 1 172 . 1 . 1 87 87 ASN H H 1 7.927 0.020 . 1 . . . . . 87 ASN H . 28022 1 173 . 1 . 1 87 87 ASN HA H 1 3.826 0.020 . 1 . . . . . 87 ASN HA . 28022 1 174 . 1 . 1 87 87 ASN N N 15 117.134 0.3 . 1 . . . . . 87 ASN N . 28022 1 175 . 1 . 1 88 88 ASN H H 1 7.882 0.020 . 1 . . . . . 88 ASN H . 28022 1 176 . 1 . 1 88 88 ASN HA H 1 4.805 0.020 . 1 . . . . . 88 ASN HA . 28022 1 177 . 1 . 1 88 88 ASN N N 15 119.246 0.3 . 1 . . . . . 88 ASN N . 28022 1 178 . 1 . 1 90 90 LYS H H 1 8.487 0.020 . 1 . . . . . 90 LYS H . 28022 1 179 . 1 . 1 90 90 LYS HA H 1 4.177 0.020 . 1 . . . . . 90 LYS HA . 28022 1 180 . 1 . 1 90 90 LYS N N 15 124.507 0.3 . 1 . . . . . 90 LYS N . 28022 1 181 . 1 . 1 91 91 SER H H 1 8.052 0.020 . 1 . . . . . 91 SER H . 28022 1 182 . 1 . 1 91 91 SER HA H 1 4.250 0.020 . 1 . . . . . 91 SER HA . 28022 1 183 . 1 . 1 91 91 SER N N 15 114.561 0.3 . 1 . . . . . 91 SER N . 28022 1 184 . 1 . 1 92 92 PHE H H 1 7.505 0.020 . 1 . . . . . 92 PHE H . 28022 1 185 . 1 . 1 92 92 PHE HA H 1 4.074 0.020 . 1 . . . . . 92 PHE HA . 28022 1 186 . 1 . 1 92 92 PHE N N 15 125.104 0.3 . 1 . . . . . 92 PHE N . 28022 1 187 . 1 . 1 93 93 GLU H H 1 8.360 0.020 . 1 . . . . . 93 GLU H . 28022 1 188 . 1 . 1 93 93 GLU N N 15 121.684 0.3 . 1 . . . . . 93 GLU N . 28022 1 189 . 1 . 1 94 94 ASP H H 1 8.687 0.020 . 1 . . . . . 94 ASP H . 28022 1 190 . 1 . 1 94 94 ASP N N 15 117.678 0.3 . 1 . . . . . 94 ASP N . 28022 1 191 . 1 . 1 95 95 ILE H H 1 7.591 0.020 . 1 . . . . . 95 ILE H . 28022 1 192 . 1 . 1 95 95 ILE HA H 1 3.987 0.020 . 1 . . . . . 95 ILE HA . 28022 1 193 . 1 . 1 95 95 ILE N N 15 120.035 0.3 . 1 . . . . . 95 ILE N . 28022 1 194 . 1 . 1 96 96 HIS H H 1 7.724 0.020 . 1 . . . . . 96 HIS H . 28022 1 195 . 1 . 1 96 96 HIS HA H 1 4.776 0.020 . 1 . . . . . 96 HIS HA . 28022 1 196 . 1 . 1 96 96 HIS N N 15 117.403 0.3 . 1 . . . . . 96 HIS N . 28022 1 197 . 1 . 1 97 97 HIS H H 1 7.166 0.020 . 1 . . . . . 97 HIS H . 28022 1 198 . 1 . 1 97 97 HIS HA H 1 4.206 0.020 . 1 . . . . . 97 HIS HA . 28022 1 199 . 1 . 1 97 97 HIS N N 15 116.459 0.3 . 1 . . . . . 97 HIS N . 28022 1 200 . 1 . 1 98 98 TYR H H 1 7.843 0.020 . 1 . . . . . 98 TYR H . 28022 1 201 . 1 . 1 98 98 TYR HA H 1 3.987 0.020 . 1 . . . . . 98 TYR HA . 28022 1 202 . 1 . 1 98 98 TYR N N 15 119.199 0.3 . 1 . . . . . 98 TYR N . 28022 1 203 . 1 . 1 99 99 ARG H H 1 8.474 0.020 . 1 . . . . . 99 ARG H . 28022 1 204 . 1 . 1 99 99 ARG HA H 1 3.987 0.020 . 1 . . . . . 99 ARG HA . 28022 1 205 . 1 . 1 99 99 ARG N N 15 118.069 0.3 . 1 . . . . . 99 ARG N . 28022 1 206 . 1 . 1 100 100 GLU H H 1 8.025 0.020 . 1 . . . . . 100 GLU H . 28022 1 207 . 1 . 1 100 100 GLU HA H 1 3.767 0.020 . 1 . . . . . 100 GLU HA . 28022 1 208 . 1 . 1 100 100 GLU N N 15 116.493 0.3 . 1 . . . . . 100 GLU N . 28022 1 209 . 1 . 1 106 106 LYS H H 1 8.217 0.020 . 1 . . . . . 106 LYS H . 28022 1 210 . 1 . 1 106 106 LYS N N 15 116.005 0.3 . 1 . . . . . 106 LYS N . 28022 1 211 . 1 . 1 107 107 ASP H H 1 7.948 0.020 . 1 . . . . . 107 ASP H . 28022 1 212 . 1 . 1 107 107 ASP HA H 1 4.279 0.020 . 1 . . . . . 107 ASP HA . 28022 1 213 . 1 . 1 107 107 ASP N N 15 121.025 0.3 . 1 . . . . . 107 ASP N . 28022 1 214 . 1 . 1 108 108 SER H H 1 7.642 0.020 . 1 . . . . . 108 SER H . 28022 1 215 . 1 . 1 108 108 SER HA H 1 4.294 0.020 . 1 . . . . . 108 SER HA . 28022 1 216 . 1 . 1 108 108 SER N N 15 109.372 0.3 . 1 . . . . . 108 SER N . 28022 1 217 . 1 . 1 109 109 GLU H H 1 8.478 0.020 . 1 . . . . . 109 GLU H . 28022 1 218 . 1 . 1 109 109 GLU HA H 1 4.776 0.020 . 1 . . . . . 109 GLU HA . 28022 1 219 . 1 . 1 109 109 GLU N N 15 121.450 0.3 . 1 . . . . . 109 GLU N . 28022 1 220 . 1 . 1 110 110 ASP H H 1 8.405 0.020 . 1 . . . . . 110 ASP H . 28022 1 221 . 1 . 1 110 110 ASP HA H 1 4.001 0.020 . 1 . . . . . 110 ASP HA . 28022 1 222 . 1 . 1 110 110 ASP N N 15 120.666 0.3 . 1 . . . . . 110 ASP N . 28022 1 223 . 1 . 1 111 111 VAL H H 1 7.634 0.020 . 1 . . . . . 111 VAL H . 28022 1 224 . 1 . 1 111 111 VAL HA H 1 4.835 0.020 . 1 . . . . . 111 VAL HA . 28022 1 225 . 1 . 1 111 111 VAL N N 15 122.005 0.3 . 1 . . . . . 111 VAL N . 28022 1 226 . 1 . 1 113 113 MET H H 1 8.340 0.020 . 1 . . . . . 113 MET H . 28022 1 227 . 1 . 1 113 113 MET HA H 1 4.440 0.020 . 1 . . . . . 113 MET HA . 28022 1 228 . 1 . 1 113 113 MET N N 15 123.063 0.3 . 1 . . . . . 113 MET N . 28022 1 229 . 1 . 1 114 114 VAL H H 1 8.086 0.020 . 1 . . . . . 114 VAL H . 28022 1 230 . 1 . 1 114 114 VAL N N 15 118.324 0.3 . 1 . . . . . 114 VAL N . 28022 1 231 . 1 . 1 115 115 LEU H H 1 9.006 0.020 . 1 . . . . . 115 LEU H . 28022 1 232 . 1 . 1 115 115 LEU HA H 1 4.323 0.020 . 1 . . . . . 115 LEU HA . 28022 1 233 . 1 . 1 115 115 LEU N N 15 129.103 0.3 . 1 . . . . . 115 LEU N . 28022 1 234 . 1 . 1 116 116 VAL H H 1 9.300 0.020 . 1 . . . . . 116 VAL H . 28022 1 235 . 1 . 1 116 116 VAL HA H 1 4.879 0.020 . 1 . . . . . 116 VAL HA . 28022 1 236 . 1 . 1 116 116 VAL N N 15 128.200 0.3 . 1 . . . . . 116 VAL N . 28022 1 237 . 1 . 1 117 117 GLY H H 1 8.227 0.020 . 1 . . . . . 117 GLY H . 28022 1 238 . 1 . 1 117 117 GLY HA2 H 1 5.054 0.020 . 1 . . . . . 117 GLY HA2 . 28022 1 239 . 1 . 1 117 117 GLY HA3 H 1 5.054 0.020 . 1 . . . . . 117 GLY HA3 . 28022 1 240 . 1 . 1 117 117 GLY N N 15 113.395 0.3 . 1 . . . . . 117 GLY N . 28022 1 241 . 1 . 1 118 118 ASN H H 1 8.839 0.020 . 1 . . . . . 118 ASN H . 28022 1 242 . 1 . 1 118 118 ASN HA H 1 4.762 0.020 . 1 . . . . . 118 ASN HA . 28022 1 243 . 1 . 1 118 118 ASN N N 15 121.538 0.3 . 1 . . . . . 118 ASN N . 28022 1 244 . 1 . 1 119 119 LYS H H 1 7.330 0.020 . 1 . . . . . 119 LYS H . 28022 1 245 . 1 . 1 119 119 LYS HA H 1 4.776 0.020 . 1 . . . . . 119 LYS HA . 28022 1 246 . 1 . 1 119 119 LYS N N 15 112.101 0.3 . 1 . . . . . 119 LYS N . 28022 1 247 . 1 . 1 120 120 CYS H H 1 8.625 0.020 . 1 . . . . . 120 CYS H . 28022 1 248 . 1 . 1 120 120 CYS HA H 1 4.221 0.020 . 1 . . . . . 120 CYS HA . 28022 1 249 . 1 . 1 120 120 CYS N N 15 113.797 0.3 . 1 . . . . . 120 CYS N . 28022 1 250 . 1 . 1 121 121 ASP H H 1 8.609 0.020 . 1 . . . . . 121 ASP H . 28022 1 251 . 1 . 1 121 121 ASP HA H 1 3.928 0.020 . 1 . . . . . 121 ASP HA . 28022 1 252 . 1 . 1 121 121 ASP N N 15 116.589 0.3 . 1 . . . . . 121 ASP N . 28022 1 253 . 1 . 1 122 122 LEU H H 1 7.833 0.020 . 1 . . . . . 122 LEU H . 28022 1 254 . 1 . 1 122 122 LEU HA H 1 4.440 0.020 . 1 . . . . . 122 LEU HA . 28022 1 255 . 1 . 1 122 122 LEU N N 15 121.556 0.3 . 1 . . . . . 122 LEU N . 28022 1 256 . 1 . 1 124 124 SER H H 1 7.312 0.020 . 1 . . . . . 124 SER H . 28022 1 257 . 1 . 1 124 124 SER HA H 1 3.826 0.020 . 1 . . . . . 124 SER HA . 28022 1 258 . 1 . 1 124 124 SER N N 15 113.233 0.3 . 1 . . . . . 124 SER N . 28022 1 259 . 1 . 1 125 125 ARG H H 1 7.873 0.020 . 1 . . . . . 125 ARG H . 28022 1 260 . 1 . 1 125 125 ARG HA H 1 4.294 0.020 . 1 . . . . . 125 ARG HA . 28022 1 261 . 1 . 1 125 125 ARG N N 15 120.342 0.3 . 1 . . . . . 125 ARG N . 28022 1 262 . 1 . 1 126 126 THR H H 1 9.130 0.020 . 1 . . . . . 126 THR H . 28022 1 263 . 1 . 1 126 126 THR HA H 1 4.996 0.020 . 1 . . . . . 126 THR HA . 28022 1 264 . 1 . 1 126 126 THR N N 15 114.710 0.3 . 1 . . . . . 126 THR N . 28022 1 265 . 1 . 1 127 127 VAL H H 1 7.614 0.020 . 1 . . . . . 127 VAL H . 28022 1 266 . 1 . 1 127 127 VAL HA H 1 4.045 0.020 . 1 . . . . . 127 VAL HA . 28022 1 267 . 1 . 1 127 127 VAL N N 15 124.295 0.3 . 1 . . . . . 127 VAL N . 28022 1 268 . 1 . 1 128 128 ASP H H 1 8.632 0.020 . 1 . . . . . 128 ASP H . 28022 1 269 . 1 . 1 128 128 ASP HA H 1 3.972 0.020 . 1 . . . . . 128 ASP HA . 28022 1 270 . 1 . 1 128 128 ASP N N 15 128.376 0.3 . 1 . . . . . 128 ASP N . 28022 1 271 . 1 . 1 129 129 THR H H 1 8.778 0.020 . 1 . . . . . 129 THR H . 28022 1 272 . 1 . 1 129 129 THR HA H 1 4.542 0.020 . 1 . . . . . 129 THR HA . 28022 1 273 . 1 . 1 129 129 THR N N 15 121.502 0.3 . 1 . . . . . 129 THR N . 28022 1 274 . 1 . 1 130 130 LYS H H 1 8.441 0.020 . 1 . . . . . 130 LYS H . 28022 1 275 . 1 . 1 130 130 LYS HA H 1 3.987 0.020 . 1 . . . . . 130 LYS HA . 28022 1 276 . 1 . 1 130 130 LYS N N 15 120.331 0.3 . 1 . . . . . 130 LYS N . 28022 1 277 . 1 . 1 131 131 GLN H H 1 7.345 0.020 . 1 . . . . . 131 GLN H . 28022 1 278 . 1 . 1 131 131 GLN HA H 1 4.016 0.020 . 1 . . . . . 131 GLN HA . 28022 1 279 . 1 . 1 131 131 GLN N N 15 117.580 0.3 . 1 . . . . . 131 GLN N . 28022 1 280 . 1 . 1 132 132 ALA H H 1 7.134 0.020 . 1 . . . . . 132 ALA H . 28022 1 281 . 1 . 1 132 132 ALA HA H 1 3.899 0.020 . 1 . . . . . 132 ALA HA . 28022 1 282 . 1 . 1 132 132 ALA N N 15 122.510 0.3 . 1 . . . . . 132 ALA N . 28022 1 283 . 1 . 1 133 133 GLN H H 1 8.470 0.020 . 1 . . . . . 133 GLN H . 28022 1 284 . 1 . 1 133 133 GLN HA H 1 3.709 0.020 . 1 . . . . . 133 GLN HA . 28022 1 285 . 1 . 1 133 133 GLN N N 15 118.045 0.3 . 1 . . . . . 133 GLN N . 28022 1 286 . 1 . 1 134 134 ASP H H 1 8.546 0.020 . 1 . . . . . 134 ASP H . 28022 1 287 . 1 . 1 134 134 ASP HA H 1 4.323 0.020 . 1 . . . . . 134 ASP HA . 28022 1 288 . 1 . 1 134 134 ASP N N 15 120.385 0.3 . 1 . . . . . 134 ASP N . 28022 1 289 . 1 . 1 135 135 LEU H H 1 7.546 0.020 . 1 . . . . . 135 LEU H . 28022 1 290 . 1 . 1 135 135 LEU HA H 1 3.855 0.020 . 1 . . . . . 135 LEU HA . 28022 1 291 . 1 . 1 135 135 LEU N N 15 123.581 0.3 . 1 . . . . . 135 LEU N . 28022 1 292 . 1 . 1 136 136 ALA H H 1 8.266 0.020 . 1 . . . . . 136 ALA H . 28022 1 293 . 1 . 1 136 136 ALA HA H 1 3.811 0.020 . 1 . . . . . 136 ALA HA . 28022 1 294 . 1 . 1 136 136 ALA N N 15 121.512 0.3 . 1 . . . . . 136 ALA N . 28022 1 295 . 1 . 1 137 137 ARG H H 1 8.492 0.020 . 1 . . . . . 137 ARG H . 28022 1 296 . 1 . 1 137 137 ARG HA H 1 4.221 0.020 . 1 . . . . . 137 ARG HA . 28022 1 297 . 1 . 1 137 137 ARG N N 15 118.209 0.3 . 1 . . . . . 137 ARG N . 28022 1 298 . 1 . 1 138 138 SER H H 1 7.985 0.020 . 1 . . . . . 138 SER H . 28022 1 299 . 1 . 1 138 138 SER HA H 1 4.206 0.020 . 1 . . . . . 138 SER HA . 28022 1 300 . 1 . 1 138 138 SER N N 15 117.747 0.3 . 1 . . . . . 138 SER N . 28022 1 301 . 1 . 1 139 139 TYR H H 1 7.732 0.020 . 1 . . . . . 139 TYR H . 28022 1 302 . 1 . 1 139 139 TYR HA H 1 4.835 0.020 . 1 . . . . . 139 TYR HA . 28022 1 303 . 1 . 1 139 139 TYR N N 15 119.856 0.3 . 1 . . . . . 139 TYR N . 28022 1 304 . 1 . 1 140 140 GLY H H 1 8.340 0.020 . 1 . . . . . 140 GLY H . 28022 1 305 . 1 . 1 140 140 GLY HA2 H 1 4.104 0.020 . 1 . . . . . 140 GLY HA2 . 28022 1 306 . 1 . 1 140 140 GLY HA3 H 1 4.104 0.020 . 1 . . . . . 140 GLY HA3 . 28022 1 307 . 1 . 1 140 140 GLY N N 15 110.929 0.3 . 1 . . . . . 140 GLY N . 28022 1 308 . 1 . 1 141 141 ILE H H 1 8.074 0.020 . 1 . . . . . 141 ILE H . 28022 1 309 . 1 . 1 141 141 ILE N N 15 112.848 0.3 . 1 . . . . . 141 ILE N . 28022 1 310 . 1 . 1 143 143 PHE H H 1 8.325 0.020 . 1 . . . . . 143 PHE H . 28022 1 311 . 1 . 1 143 143 PHE HA H 1 4.645 0.020 . 1 . . . . . 143 PHE HA . 28022 1 312 . 1 . 1 143 143 PHE N N 15 120.277 0.3 . 1 . . . . . 143 PHE N . 28022 1 313 . 1 . 1 144 144 ILE H H 1 8.432 0.020 . 1 . . . . . 144 ILE H . 28022 1 314 . 1 . 1 144 144 ILE HA H 1 3.899 0.020 . 1 . . . . . 144 ILE HA . 28022 1 315 . 1 . 1 144 144 ILE N N 15 129.954 0.3 . 1 . . . . . 144 ILE N . 28022 1 316 . 1 . 1 145 145 GLU H H 1 7.842 0.020 . 1 . . . . . 145 GLU H . 28022 1 317 . 1 . 1 145 145 GLU HA H 1 3.884 0.020 . 1 . . . . . 145 GLU HA . 28022 1 318 . 1 . 1 145 145 GLU N N 15 125.266 0.3 . 1 . . . . . 145 GLU N . 28022 1 319 . 1 . 1 146 146 THR H H 1 8.846 0.020 . 1 . . . . . 146 THR H . 28022 1 320 . 1 . 1 146 146 THR HA H 1 4.703 0.020 . 1 . . . . . 146 THR HA . 28022 1 321 . 1 . 1 146 146 THR N N 15 112.608 0.3 . 1 . . . . . 146 THR N . 28022 1 322 . 1 . 1 147 147 SER H H 1 8.703 0.020 . 1 . . . . . 147 SER H . 28022 1 323 . 1 . 1 147 147 SER HA H 1 4.981 0.020 . 1 . . . . . 147 SER HA . 28022 1 324 . 1 . 1 147 147 SER N N 15 112.321 0.3 . 1 . . . . . 147 SER N . 28022 1 325 . 1 . 1 148 148 ALA H H 1 9.181 0.020 . 1 . . . . . 148 ALA H . 28022 1 326 . 1 . 1 148 148 ALA HA H 1 4.849 0.020 . 1 . . . . . 148 ALA HA . 28022 1 327 . 1 . 1 148 148 ALA N N 15 132.266 0.3 . 1 . . . . . 148 ALA N . 28022 1 328 . 1 . 1 149 149 LYS H H 1 7.024 0.020 . 1 . . . . . 149 LYS H . 28022 1 329 . 1 . 1 149 149 LYS HA H 1 4.016 0.020 . 1 . . . . . 149 LYS HA . 28022 1 330 . 1 . 1 149 149 LYS N N 15 116.343 0.3 . 1 . . . . . 149 LYS N . 28022 1 331 . 1 . 1 150 150 THR H H 1 7.617 0.020 . 1 . . . . . 150 THR H . 28022 1 332 . 1 . 1 150 150 THR HA H 1 4.030 0.020 . 1 . . . . . 150 THR HA . 28022 1 333 . 1 . 1 150 150 THR N N 15 106.152 0.3 . 1 . . . . . 150 THR N . 28022 1 334 . 1 . 1 151 151 ARG H H 1 7.742 0.020 . 1 . . . . . 151 ARG H . 28022 1 335 . 1 . 1 151 151 ARG N N 15 119.737 0.3 . 1 . . . . . 151 ARG N . 28022 1 336 . 1 . 1 152 152 GLN H H 1 7.823 0.020 . 1 . . . . . 152 GLN H . 28022 1 337 . 1 . 1 152 152 GLN HA H 1 4.030 0.020 . 1 . . . . . 152 GLN HA . 28022 1 338 . 1 . 1 152 152 GLN N N 15 124.234 0.3 . 1 . . . . . 152 GLN N . 28022 1 339 . 1 . 1 153 153 GLY H H 1 8.966 0.020 . 1 . . . . . 153 GLY H . 28022 1 340 . 1 . 1 153 153 GLY HA2 H 1 4.074 0.020 . 2 . . . . . 153 GLY HA2 . 28022 1 341 . 1 . 1 153 153 GLY HA3 H 1 4.001 0.020 . 2 . . . . . 153 GLY HA3 . 28022 1 342 . 1 . 1 153 153 GLY N N 15 115.364 0.3 . 1 . . . . . 153 GLY N . 28022 1 343 . 1 . 1 154 154 VAL H H 1 7.015 0.020 . 1 . . . . . 154 VAL H . 28022 1 344 . 1 . 1 154 154 VAL HA H 1 3.899 0.020 . 1 . . . . . 154 VAL HA . 28022 1 345 . 1 . 1 154 154 VAL N N 15 120.423 0.3 . 1 . . . . . 154 VAL N . 28022 1 346 . 1 . 1 155 155 ASP H H 1 7.976 0.020 . 1 . . . . . 155 ASP H . 28022 1 347 . 1 . 1 155 155 ASP HA H 1 3.855 0.020 . 1 . . . . . 155 ASP HA . 28022 1 348 . 1 . 1 155 155 ASP N N 15 117.142 0.3 . 1 . . . . . 155 ASP N . 28022 1 349 . 1 . 1 156 156 ASP H H 1 8.083 0.020 . 1 . . . . . 156 ASP H . 28022 1 350 . 1 . 1 156 156 ASP N N 15 116.276 0.3 . 1 . . . . . 156 ASP N . 28022 1 351 . 1 . 1 157 157 ALA H H 1 8.641 0.020 . 1 . . . . . 157 ALA H . 28022 1 352 . 1 . 1 157 157 ALA HA H 1 3.753 0.020 . 1 . . . . . 157 ALA HA . 28022 1 353 . 1 . 1 157 157 ALA N N 15 124.749 0.3 . 1 . . . . . 157 ALA N . 28022 1 354 . 1 . 1 158 158 PHE H H 1 7.242 0.020 . 1 . . . . . 158 PHE H . 28022 1 355 . 1 . 1 158 158 PHE HA H 1 3.855 0.020 . 1 . . . . . 158 PHE HA . 28022 1 356 . 1 . 1 158 158 PHE N N 15 112.920 0.3 . 1 . . . . . 158 PHE N . 28022 1 357 . 1 . 1 159 159 TYR H H 1 9.494 0.020 . 1 . . . . . 159 TYR H . 28022 1 358 . 1 . 1 159 159 TYR HA H 1 4.221 0.020 . 1 . . . . . 159 TYR HA . 28022 1 359 . 1 . 1 159 159 TYR N N 15 119.384 0.3 . 1 . . . . . 159 TYR N . 28022 1 360 . 1 . 1 160 160 THR H H 1 8.614 0.020 . 1 . . . . . 160 THR H . 28022 1 361 . 1 . 1 160 160 THR HA H 1 4.235 0.020 . 1 . . . . . 160 THR HA . 28022 1 362 . 1 . 1 160 160 THR N N 15 116.550 0.3 . 1 . . . . . 160 THR N . 28022 1 363 . 1 . 1 161 161 LEU H H 1 7.333 0.020 . 1 . . . . . 161 LEU H . 28022 1 364 . 1 . 1 161 161 LEU HA H 1 3.884 0.020 . 1 . . . . . 161 LEU HA . 28022 1 365 . 1 . 1 161 161 LEU N N 15 121.915 0.3 . 1 . . . . . 161 LEU N . 28022 1 366 . 1 . 1 162 162 VAL H H 1 7.679 0.020 . 1 . . . . . 162 VAL H . 28022 1 367 . 1 . 1 162 162 VAL HA H 1 4.279 0.020 . 1 . . . . . 162 VAL HA . 28022 1 368 . 1 . 1 162 162 VAL N N 15 119.686 0.3 . 1 . . . . . 162 VAL N . 28022 1 369 . 1 . 1 163 163 ARG H H 1 8.125 0.020 . 1 . . . . . 163 ARG H . 28022 1 370 . 1 . 1 163 163 ARG N N 15 118.546 0.3 . 1 . . . . . 163 ARG N . 28022 1 371 . 1 . 1 164 164 GLU H H 1 8.352 0.020 . 1 . . . . . 164 GLU H . 28022 1 372 . 1 . 1 164 164 GLU HA H 1 4.030 0.020 . 1 . . . . . 164 GLU HA . 28022 1 373 . 1 . 1 164 164 GLU N N 15 119.402 0.3 . 1 . . . . . 164 GLU N . 28022 1 374 . 1 . 1 165 165 ILE H H 1 8.423 0.020 . 1 . . . . . 165 ILE H . 28022 1 375 . 1 . 1 165 165 ILE N N 15 122.830 0.3 . 1 . . . . . 165 ILE N . 28022 1 376 . 1 . 1 166 166 ARG H H 1 8.708 0.020 . 1 . . . . . 166 ARG H . 28022 1 377 . 1 . 1 166 166 ARG HA H 1 4.030 0.020 . 1 . . . . . 166 ARG HA . 28022 1 378 . 1 . 1 166 166 ARG N N 15 119.802 0.3 . 1 . . . . . 166 ARG N . 28022 1 379 . 1 . 1 167 167 LYS H H 1 7.853 0.020 . 1 . . . . . 167 LYS H . 28022 1 380 . 1 . 1 167 167 LYS HA H 1 4.030 0.020 . 1 . . . . . 167 LYS HA . 28022 1 381 . 1 . 1 167 167 LYS N N 15 117.139 0.3 . 1 . . . . . 167 LYS N . 28022 1 382 . 1 . 1 168 168 HIS H H 1 7.813 0.020 . 1 . . . . . 168 HIS H . 28022 1 383 . 1 . 1 168 168 HIS HA H 1 4.455 0.020 . 1 . . . . . 168 HIS HA . 28022 1 384 . 1 . 1 168 168 HIS N N 15 118.143 0.3 . 1 . . . . . 168 HIS N . 28022 1 385 . 1 . 1 169 169 LYS H H 1 8.075 0.020 . 1 . . . . . 169 LYS H . 28022 1 386 . 1 . 1 169 169 LYS HA H 1 4.440 0.020 . 1 . . . . . 169 LYS HA . 28022 1 387 . 1 . 1 169 169 LYS N N 15 118.991 0.3 . 1 . . . . . 169 LYS N . 28022 1 388 . 1 . 1 170 170 GLU H H 1 7.883 0.020 . 1 . . . . . 170 GLU H . 28022 1 389 . 1 . 1 170 170 GLU HA H 1 4.776 0.020 . 1 . . . . . 170 GLU HA . 28022 1 390 . 1 . 1 170 170 GLU N N 15 119.715 0.3 . 1 . . . . . 170 GLU N . 28022 1 391 . 1 . 1 171 171 LYS H H 1 7.643 0.020 . 1 . . . . . 171 LYS H . 28022 1 392 . 1 . 1 171 171 LYS HA H 1 4.250 0.020 . 1 . . . . . 171 LYS HA . 28022 1 393 . 1 . 1 171 171 LYS N N 15 126.673 0.3 . 1 . . . . . 171 LYS N . 28022 1 stop_ save_