data_27718 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27718 _Entry.Title ; Assignment of 15N-labeled oncogenic mutant KRas-G12V(1-169) in physiological pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-05 _Entry.Accession_date 2018-12-05 _Entry.Last_release_date 2018-12-05 _Entry.Original_release_date 2018-12-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 . . . . 27718 2 Istvan Vida . . . . 27718 3 Andras Perczel . . . . 27718 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Eotvos Lorand University, Laboratory of Structural Chemistry and Biology, Hungary' . 27718 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27718 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 164 27718 '1H chemical shifts' 164 27718 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 . . 2020-04-07 2018-12-05 update BMRB 'update entry citation' 27718 1 . . 2019-07-29 2018-12-05 original author 'original release' 27718 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27719 KRas-G12D(1-169)-GDP 27718 BMRB 27720 KRas-wt(1-169)-GDP 27718 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27718 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31468366 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 15N backbone assignment and comparative analysis of the wild type and G12C, G12D, G12V mutants of K-Ras bound to GDP at physiological pH ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 1 _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 1 _Citation.Page_last 7 _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 Gyula Palfy . . . . 27718 1 2 Istvan Vida . . . . 27718 1 3 Andras Perczel . . . . 27718 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27718 _Assembly.ID 1 _Assembly.Name KRas-G12V(1-169)-GDP _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 KRas-G12V(1-169) 1 $KRas-G12V(1-169) A . yes native no no . . . 27718 1 2 Mg2+ 2 $entity_Mg B . no native no no . . . 27718 1 3 GDP 3 $entity_GDP C . no native no no . . . 27718 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KRas-G12V(1-169) _Entity.Sf_category entity _Entity.Sf_framecode KRas-G12V(1-169) _Entity.Entry_ID 27718 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KRas-G12V(1-169) _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 ; GHMTEYKLVVVGAVGVGKSA LTIQLIQNHFVDEYDPTIED SYRKQVVIDGETCLLDILDT AGQEEYSAMRDQYMRTGEGF LCVFAINNTKSFEDIHHYRE QIKRVKDSEDVPMVLVGNKC DLPSRTVDTKQAQDLARSYG IPFIETSAKTRQGVDDAFYT LVREIRKHKEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; M3 = 1 T4 = 2 E5 = 3 etc. ; _Entity.Polymer_author_seq_details 'Residues 1-2 represent a non-native expression remnant' _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 G12V _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 -1 GLY . 27718 1 2 0 HIS . 27718 1 3 1 MET . 27718 1 4 2 THR . 27718 1 5 3 GLU . 27718 1 6 4 TYR . 27718 1 7 5 LYS . 27718 1 8 6 LEU . 27718 1 9 7 VAL . 27718 1 10 8 VAL . 27718 1 11 9 VAL . 27718 1 12 10 GLY . 27718 1 13 11 ALA . 27718 1 14 12 VAL . 27718 1 15 13 GLY . 27718 1 16 14 VAL . 27718 1 17 15 GLY . 27718 1 18 16 LYS . 27718 1 19 17 SER . 27718 1 20 18 ALA . 27718 1 21 19 LEU . 27718 1 22 20 THR . 27718 1 23 21 ILE . 27718 1 24 22 GLN . 27718 1 25 23 LEU . 27718 1 26 24 ILE . 27718 1 27 25 GLN . 27718 1 28 26 ASN . 27718 1 29 27 HIS . 27718 1 30 28 PHE . 27718 1 31 29 VAL . 27718 1 32 30 ASP . 27718 1 33 31 GLU . 27718 1 34 32 TYR . 27718 1 35 33 ASP . 27718 1 36 34 PRO . 27718 1 37 35 THR . 27718 1 38 36 ILE . 27718 1 39 37 GLU . 27718 1 40 38 ASP . 27718 1 41 39 SER . 27718 1 42 40 TYR . 27718 1 43 41 ARG . 27718 1 44 42 LYS . 27718 1 45 43 GLN . 27718 1 46 44 VAL . 27718 1 47 45 VAL . 27718 1 48 46 ILE . 27718 1 49 47 ASP . 27718 1 50 48 GLY . 27718 1 51 49 GLU . 27718 1 52 50 THR . 27718 1 53 51 CYS . 27718 1 54 52 LEU . 27718 1 55 53 LEU . 27718 1 56 54 ASP . 27718 1 57 55 ILE . 27718 1 58 56 LEU . 27718 1 59 57 ASP . 27718 1 60 58 THR . 27718 1 61 59 ALA . 27718 1 62 60 GLY . 27718 1 63 61 GLN . 27718 1 64 62 GLU . 27718 1 65 63 GLU . 27718 1 66 64 TYR . 27718 1 67 65 SER . 27718 1 68 66 ALA . 27718 1 69 67 MET . 27718 1 70 68 ARG . 27718 1 71 69 ASP . 27718 1 72 70 GLN . 27718 1 73 71 TYR . 27718 1 74 72 MET . 27718 1 75 73 ARG . 27718 1 76 74 THR . 27718 1 77 75 GLY . 27718 1 78 76 GLU . 27718 1 79 77 GLY . 27718 1 80 78 PHE . 27718 1 81 79 LEU . 27718 1 82 80 CYS . 27718 1 83 81 VAL . 27718 1 84 82 PHE . 27718 1 85 83 ALA . 27718 1 86 84 ILE . 27718 1 87 85 ASN . 27718 1 88 86 ASN . 27718 1 89 87 THR . 27718 1 90 88 LYS . 27718 1 91 89 SER . 27718 1 92 90 PHE . 27718 1 93 91 GLU . 27718 1 94 92 ASP . 27718 1 95 93 ILE . 27718 1 96 94 HIS . 27718 1 97 95 HIS . 27718 1 98 96 TYR . 27718 1 99 97 ARG . 27718 1 100 98 GLU . 27718 1 101 99 GLN . 27718 1 102 100 ILE . 27718 1 103 101 LYS . 27718 1 104 102 ARG . 27718 1 105 103 VAL . 27718 1 106 104 LYS . 27718 1 107 105 ASP . 27718 1 108 106 SER . 27718 1 109 107 GLU . 27718 1 110 108 ASP . 27718 1 111 109 VAL . 27718 1 112 110 PRO . 27718 1 113 111 MET . 27718 1 114 112 VAL . 27718 1 115 113 LEU . 27718 1 116 114 VAL . 27718 1 117 115 GLY . 27718 1 118 116 ASN . 27718 1 119 117 LYS . 27718 1 120 118 CYS . 27718 1 121 119 ASP . 27718 1 122 120 LEU . 27718 1 123 121 PRO . 27718 1 124 122 SER . 27718 1 125 123 ARG . 27718 1 126 124 THR . 27718 1 127 125 VAL . 27718 1 128 126 ASP . 27718 1 129 127 THR . 27718 1 130 128 LYS . 27718 1 131 129 GLN . 27718 1 132 130 ALA . 27718 1 133 131 GLN . 27718 1 134 132 ASP . 27718 1 135 133 LEU . 27718 1 136 134 ALA . 27718 1 137 135 ARG . 27718 1 138 136 SER . 27718 1 139 137 TYR . 27718 1 140 138 GLY . 27718 1 141 139 ILE . 27718 1 142 140 PRO . 27718 1 143 141 PHE . 27718 1 144 142 ILE . 27718 1 145 143 GLU . 27718 1 146 144 THR . 27718 1 147 145 SER . 27718 1 148 146 ALA . 27718 1 149 147 LYS . 27718 1 150 148 THR . 27718 1 151 149 ARG . 27718 1 152 150 GLN . 27718 1 153 151 GLY . 27718 1 154 152 VAL . 27718 1 155 153 ASP . 27718 1 156 154 ASP . 27718 1 157 155 ALA . 27718 1 158 156 PHE . 27718 1 159 157 TYR . 27718 1 160 158 THR . 27718 1 161 159 LEU . 27718 1 162 160 VAL . 27718 1 163 161 ARG . 27718 1 164 162 GLU . 27718 1 165 163 ILE . 27718 1 166 164 ARG . 27718 1 167 165 LYS . 27718 1 168 166 HIS . 27718 1 169 167 LYS . 27718 1 170 168 GLU . 27718 1 171 169 LYS . 27718 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 27718 1 . HIS 2 2 27718 1 . MET 3 3 27718 1 . THR 4 4 27718 1 . GLU 5 5 27718 1 . TYR 6 6 27718 1 . LYS 7 7 27718 1 . LEU 8 8 27718 1 . VAL 9 9 27718 1 . VAL 10 10 27718 1 . VAL 11 11 27718 1 . GLY 12 12 27718 1 . ALA 13 13 27718 1 . VAL 14 14 27718 1 . GLY 15 15 27718 1 . VAL 16 16 27718 1 . GLY 17 17 27718 1 . LYS 18 18 27718 1 . SER 19 19 27718 1 . ALA 20 20 27718 1 . LEU 21 21 27718 1 . THR 22 22 27718 1 . ILE 23 23 27718 1 . GLN 24 24 27718 1 . LEU 25 25 27718 1 . ILE 26 26 27718 1 . GLN 27 27 27718 1 . ASN 28 28 27718 1 . HIS 29 29 27718 1 . PHE 30 30 27718 1 . VAL 31 31 27718 1 . ASP 32 32 27718 1 . GLU 33 33 27718 1 . TYR 34 34 27718 1 . ASP 35 35 27718 1 . PRO 36 36 27718 1 . THR 37 37 27718 1 . ILE 38 38 27718 1 . GLU 39 39 27718 1 . ASP 40 40 27718 1 . SER 41 41 27718 1 . TYR 42 42 27718 1 . ARG 43 43 27718 1 . LYS 44 44 27718 1 . GLN 45 45 27718 1 . VAL 46 46 27718 1 . VAL 47 47 27718 1 . ILE 48 48 27718 1 . ASP 49 49 27718 1 . GLY 50 50 27718 1 . GLU 51 51 27718 1 . THR 52 52 27718 1 . CYS 53 53 27718 1 . LEU 54 54 27718 1 . LEU 55 55 27718 1 . ASP 56 56 27718 1 . ILE 57 57 27718 1 . LEU 58 58 27718 1 . ASP 59 59 27718 1 . THR 60 60 27718 1 . ALA 61 61 27718 1 . GLY 62 62 27718 1 . GLN 63 63 27718 1 . GLU 64 64 27718 1 . GLU 65 65 27718 1 . TYR 66 66 27718 1 . SER 67 67 27718 1 . ALA 68 68 27718 1 . MET 69 69 27718 1 . ARG 70 70 27718 1 . ASP 71 71 27718 1 . GLN 72 72 27718 1 . TYR 73 73 27718 1 . MET 74 74 27718 1 . ARG 75 75 27718 1 . THR 76 76 27718 1 . GLY 77 77 27718 1 . GLU 78 78 27718 1 . GLY 79 79 27718 1 . PHE 80 80 27718 1 . LEU 81 81 27718 1 . CYS 82 82 27718 1 . VAL 83 83 27718 1 . PHE 84 84 27718 1 . ALA 85 85 27718 1 . ILE 86 86 27718 1 . ASN 87 87 27718 1 . ASN 88 88 27718 1 . THR 89 89 27718 1 . LYS 90 90 27718 1 . SER 91 91 27718 1 . PHE 92 92 27718 1 . GLU 93 93 27718 1 . ASP 94 94 27718 1 . ILE 95 95 27718 1 . HIS 96 96 27718 1 . HIS 97 97 27718 1 . TYR 98 98 27718 1 . ARG 99 99 27718 1 . GLU 100 100 27718 1 . GLN 101 101 27718 1 . ILE 102 102 27718 1 . LYS 103 103 27718 1 . ARG 104 104 27718 1 . VAL 105 105 27718 1 . LYS 106 106 27718 1 . ASP 107 107 27718 1 . SER 108 108 27718 1 . GLU 109 109 27718 1 . ASP 110 110 27718 1 . VAL 111 111 27718 1 . PRO 112 112 27718 1 . MET 113 113 27718 1 . VAL 114 114 27718 1 . LEU 115 115 27718 1 . VAL 116 116 27718 1 . GLY 117 117 27718 1 . ASN 118 118 27718 1 . LYS 119 119 27718 1 . CYS 120 120 27718 1 . ASP 121 121 27718 1 . LEU 122 122 27718 1 . PRO 123 123 27718 1 . SER 124 124 27718 1 . ARG 125 125 27718 1 . THR 126 126 27718 1 . VAL 127 127 27718 1 . ASP 128 128 27718 1 . THR 129 129 27718 1 . LYS 130 130 27718 1 . GLN 131 131 27718 1 . ALA 132 132 27718 1 . GLN 133 133 27718 1 . ASP 134 134 27718 1 . LEU 135 135 27718 1 . ALA 136 136 27718 1 . ARG 137 137 27718 1 . SER 138 138 27718 1 . TYR 139 139 27718 1 . GLY 140 140 27718 1 . ILE 141 141 27718 1 . PRO 142 142 27718 1 . PHE 143 143 27718 1 . ILE 144 144 27718 1 . GLU 145 145 27718 1 . THR 146 146 27718 1 . SER 147 147 27718 1 . ALA 148 148 27718 1 . LYS 149 149 27718 1 . THR 150 150 27718 1 . ARG 151 151 27718 1 . GLN 152 152 27718 1 . GLY 153 153 27718 1 . VAL 154 154 27718 1 . ASP 155 155 27718 1 . ASP 156 156 27718 1 . ALA 157 157 27718 1 . PHE 158 158 27718 1 . TYR 159 159 27718 1 . THR 160 160 27718 1 . LEU 161 161 27718 1 . VAL 162 162 27718 1 . ARG 163 163 27718 1 . GLU 164 164 27718 1 . ILE 165 165 27718 1 . ARG 166 166 27718 1 . LYS 167 167 27718 1 . HIS 168 168 27718 1 . LYS 169 169 27718 1 . GLU 170 170 27718 1 . LYS 171 171 27718 1 stop_ save_ save_entity_Mg _Entity.Sf_category entity _Entity.Sf_framecode entity_Mg _Entity.Entry_ID 27718 _Entity.ID 2 _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 2 _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 27718 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 27718 2 MG 'Three letter code' 27718 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 MG $chem_comp_MG 27718 2 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 27718 _Entity.ID 3 _Entity.BMRB_code GDP _Entity.Name GUANOSINE-5'-DIPHOSPHATE _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 GDP _Entity.Nonpolymer_comp_label $chem_comp_GDP _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 443.201 _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'-DIPHOSPHATE BMRB 27718 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 27718 3 GDP 'Three letter code' 27718 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 GDP $chem_comp_GDP 27718 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 27718 _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 $KRas-G12V(1-169) . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'G12V mutant in cancers' 27718 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 27718 _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 $KRas-G12V(1-169) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . BL21(DE3) . . . 27718 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 27718 _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 27718 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 27718 MG [Mg++] SMILES CACTVS 3.341 27718 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 27718 MG [Mg+2] SMILES ACDLabs 10.04 27718 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 27718 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27718 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 27718 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27718 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 . 27718 MG stop_ save_ save_chem_comp_GDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GDP _Chem_comp.Entry_ID 27718 _Chem_comp.ID GDP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code GDP _Chem_comp.PDB_code GDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-05-13 _Chem_comp.Modified_date 2014-05-13 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GDP _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(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 H15 N5 O11 P2' _Chem_comp.Formula_weight 443.201 _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 1EK0 _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/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 27718 GDP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 27718 GDP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.385 27718 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 27718 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 27718 GDP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 27718 GDP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27718 GDP 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]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 27718 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 27718 GDP 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 PB PB PB PB . P . . N 0 . . . 1 no no . . . . 13.635 . 17.027 . 28.402 . -5.743 -1.471 0.475 1 . 27718 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 27718 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 27718 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 27718 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 27718 GDP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 27718 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 27718 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 27718 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 27718 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 27718 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 27718 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 27718 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 27718 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 27718 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 27718 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 27718 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 27718 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 27718 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 27718 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 27718 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 27718 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 27718 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 27718 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 27718 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 27718 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 27718 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 27718 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 27718 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 27718 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 no no . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 27718 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 27718 GDP H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 14.247 . 19.224 . 25.596 . -1.222 1.390 -1.475 32 . 27718 GDP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 15.333 . 17.793 . 25.589 . -1.874 2.811 -0.625 33 . 27718 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 27718 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 27718 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 27718 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 27718 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 27718 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 27718 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 27718 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 27718 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 27718 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 27718 GDP 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 PB O1B no N 1 . 27718 GDP 2 . SING PB O2B no N 2 . 27718 GDP 3 . SING PB O3B no N 3 . 27718 GDP 4 . SING PB O3A no N 4 . 27718 GDP 5 . SING O2B HOB2 no N 5 . 27718 GDP 6 . SING O3B HOB3 no N 6 . 27718 GDP 7 . SING O3A PA no N 7 . 27718 GDP 8 . DOUB PA O1A no N 8 . 27718 GDP 9 . SING PA O2A no N 9 . 27718 GDP 10 . SING PA O5' no N 10 . 27718 GDP 11 . SING O2A HOA2 no N 11 . 27718 GDP 12 . SING O5' C5' no N 12 . 27718 GDP 13 . SING C5' C4' no N 13 . 27718 GDP 14 . SING C5' H5' no N 14 . 27718 GDP 15 . SING C5' H5'' no N 15 . 27718 GDP 16 . SING C4' O4' no N 16 . 27718 GDP 17 . SING C4' C3' no N 17 . 27718 GDP 18 . SING C4' H4' no N 18 . 27718 GDP 19 . SING O4' C1' no N 19 . 27718 GDP 20 . SING C3' O3' no N 20 . 27718 GDP 21 . SING C3' C2' no N 21 . 27718 GDP 22 . SING C3' H3' no N 22 . 27718 GDP 23 . SING O3' HO3' no N 23 . 27718 GDP 24 . SING C2' O2' no N 24 . 27718 GDP 25 . SING C2' C1' no N 25 . 27718 GDP 26 . SING C2' H2' no N 26 . 27718 GDP 27 . SING O2' HO2' no N 27 . 27718 GDP 28 . SING C1' N9 no N 28 . 27718 GDP 29 . SING C1' H1' no N 29 . 27718 GDP 30 . SING N9 C8 yes N 30 . 27718 GDP 31 . SING N9 C4 yes N 31 . 27718 GDP 32 . DOUB C8 N7 yes N 32 . 27718 GDP 33 . SING C8 H8 no N 33 . 27718 GDP 34 . SING N7 C5 yes N 34 . 27718 GDP 35 . SING C5 C6 no N 35 . 27718 GDP 36 . DOUB C5 C4 yes N 36 . 27718 GDP 37 . DOUB C6 O6 no N 37 . 27718 GDP 38 . SING C6 N1 no N 38 . 27718 GDP 39 . SING N1 C2 no N 39 . 27718 GDP 40 . SING N1 HN1 no N 40 . 27718 GDP 41 . SING C2 N2 no N 41 . 27718 GDP 42 . DOUB C2 N3 no N 42 . 27718 GDP 43 . SING N2 HN21 no N 43 . 27718 GDP 44 . SING N2 HN22 no N 44 . 27718 GDP 45 . SING N3 C4 no N 45 . 27718 GDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27718 _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 KRas-G12V(1-169) '[U-100% 15N]' . . 1 $KRas-G12V(1-169) . . 0.5 . . mM . . . . 27718 1 2 GDP 'natural abundance' . . 3 $entity_GDP . . 5 . . mM . . . . 27718 1 3 MgCl2 'natural abundance' . . . . . . 15 . . mM . . . . 27718 1 4 EDTA 'natural abundance' . . . . . . 10 . . mM . . . . 27718 1 5 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 27718 1 6 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 27718 1 7 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 27718 1 8 KH2PO4 'natural abundance' . . . . . . 2 . . mM . . . . 27718 1 9 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 27718 1 10 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 27718 1 11 DSS 'natural abundance' . . . . . . 1 . . % . . . . 27718 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 27718 _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' 0.15 . M 27718 1 pH 7.4 . pH 27718 1 pressure 1 . atm 27718 1 temperature 298 . K 27718 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27718 _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' . . 27718 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27718 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27718 _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' . . 27718 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27718 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 27718 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 27718 _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 III' . 700 . . . 27718 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 27718 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27718 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27718 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 27718 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27718 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27718 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 27718 _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' . . . 27718 1 2 '3D 1H-15N NOESY' . . . 27718 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 8.200 0.020 . 1 . . . . . 1 MET H . 27718 1 2 . 1 . 1 3 3 MET N N 15 122.749 0.3 . 1 . . . . . 1 MET N . 27718 1 3 . 1 . 1 4 4 THR H H 1 8.589 0.020 . 1 . . . . . 2 THR H . 27718 1 4 . 1 . 1 4 4 THR N N 15 122.853 0.3 . 1 . . . . . 2 THR N . 27718 1 5 . 1 . 1 5 5 GLU H H 1 8.346 0.020 . 1 . . . . . 3 GLU H . 27718 1 6 . 1 . 1 5 5 GLU N N 15 126.896 0.3 . 1 . . . . . 3 GLU N . 27718 1 7 . 1 . 1 6 6 TYR H H 1 8.765 0.020 . 1 . . . . . 4 TYR H . 27718 1 8 . 1 . 1 6 6 TYR N N 15 121.802 0.3 . 1 . . . . . 4 TYR N . 27718 1 9 . 1 . 1 7 7 LYS H H 1 9.178 0.020 . 1 . . . . . 5 LYS H . 27718 1 10 . 1 . 1 7 7 LYS N N 15 124.811 0.3 . 1 . . . . . 5 LYS N . 27718 1 11 . 1 . 1 8 8 LEU H H 1 9.599 0.020 . 1 . . . . . 6 LEU H . 27718 1 12 . 1 . 1 8 8 LEU N N 15 126.946 0.3 . 1 . . . . . 6 LEU N . 27718 1 13 . 1 . 1 9 9 VAL H H 1 7.889 0.020 . 1 . . . . . 7 VAL H . 27718 1 14 . 1 . 1 9 9 VAL N N 15 120.184 0.3 . 1 . . . . . 7 VAL N . 27718 1 15 . 1 . 1 10 10 VAL H H 1 8.993 0.020 . 1 . . . . . 8 VAL H . 27718 1 16 . 1 . 1 10 10 VAL N N 15 129.057 0.3 . 1 . . . . . 8 VAL N . 27718 1 17 . 1 . 1 11 11 VAL H H 1 9.213 0.020 . 1 . . . . . 9 VAL H . 27718 1 18 . 1 . 1 11 11 VAL N N 15 120.786 0.3 . 1 . . . . . 9 VAL N . 27718 1 19 . 1 . 1 12 12 GLY H H 1 7.146 0.020 . 1 . . . . . 10 GLY H . 27718 1 20 . 1 . 1 12 12 GLY N N 15 107.659 0.3 . 1 . . . . . 10 GLY N . 27718 1 21 . 1 . 1 13 13 ALA H H 1 9.199 0.020 . 1 . . . . . 11 ALA H . 27718 1 22 . 1 . 1 13 13 ALA N N 15 124.044 0.3 . 1 . . . . . 11 ALA N . 27718 1 23 . 1 . 1 14 14 VAL H H 1 8.400 0.020 . 1 . . . . . 12 CYS H . 27718 1 24 . 1 . 1 14 14 VAL N N 15 120.492 0.3 . 1 . . . . . 12 CYS N . 27718 1 25 . 1 . 1 15 15 GLY H H 1 10.792 0.020 . 1 . . . . . 13 GLY H . 27718 1 26 . 1 . 1 15 15 GLY N N 15 117.384 0.3 . 1 . . . . . 13 GLY N . 27718 1 27 . 1 . 1 16 16 VAL H H 1 7.738 0.020 . 1 . . . . . 14 VAL H . 27718 1 28 . 1 . 1 16 16 VAL N N 15 113.619 0.3 . 1 . . . . . 14 VAL N . 27718 1 29 . 1 . 1 17 17 GLY H H 1 8.564 0.020 . 1 . . . . . 15 GLY H . 27718 1 30 . 1 . 1 17 17 GLY N N 15 109.572 0.3 . 1 . . . . . 15 GLY N . 27718 1 31 . 1 . 1 18 18 LYS H H 1 10.628 0.020 . 1 . . . . . 16 LYS H . 27718 1 32 . 1 . 1 18 18 LYS N N 15 125.436 0.3 . 1 . . . . . 16 LYS N . 27718 1 33 . 1 . 1 19 19 SER H H 1 9.416 0.020 . 1 . . . . . 17 SER H . 27718 1 34 . 1 . 1 19 19 SER N N 15 120.859 0.3 . 1 . . . . . 17 SER N . 27718 1 35 . 1 . 1 20 20 ALA H H 1 9.461 0.020 . 1 . . . . . 18 ALA H . 27718 1 36 . 1 . 1 20 20 ALA N N 15 125.284 0.3 . 1 . . . . . 18 ALA N . 27718 1 37 . 1 . 1 21 21 LEU H H 1 9.063 0.020 . 1 . . . . . 19 LEU H . 27718 1 38 . 1 . 1 21 21 LEU N N 15 120.543 0.3 . 1 . . . . . 19 LEU N . 27718 1 39 . 1 . 1 22 22 THR H H 1 7.781 0.020 . 1 . . . . . 20 THR H . 27718 1 40 . 1 . 1 22 22 THR N N 15 117.028 0.3 . 1 . . . . . 20 THR N . 27718 1 41 . 1 . 1 23 23 ILE H H 1 8.897 0.020 . 1 . . . . . 21 ILE H . 27718 1 42 . 1 . 1 23 23 ILE N N 15 120.849 0.3 . 1 . . . . . 21 ILE N . 27718 1 43 . 1 . 1 24 24 GLN H H 1 7.877 0.020 . 1 . . . . . 22 GLN H . 27718 1 44 . 1 . 1 24 24 GLN N N 15 120.955 0.3 . 1 . . . . . 22 GLN N . 27718 1 45 . 1 . 1 25 25 LEU H H 1 7.673 0.020 . 1 . . . . . 23 LEU H . 27718 1 46 . 1 . 1 25 25 LEU N N 15 120.749 0.3 . 1 . . . . . 23 LEU N . 27718 1 47 . 1 . 1 26 26 ILE H H 1 8.055 0.020 . 1 . . . . . 24 ILE H . 27718 1 48 . 1 . 1 26 26 ILE N N 15 114.190 0.3 . 1 . . . . . 24 ILE N . 27718 1 49 . 1 . 1 27 27 GLN H H 1 9.038 0.020 . 1 . . . . . 25 GLN H . 27718 1 50 . 1 . 1 27 27 GLN N N 15 116.244 0.3 . 1 . . . . . 25 GLN N . 27718 1 51 . 1 . 1 28 28 ASN H H 1 8.005 0.020 . 1 . . . . . 26 ASN H . 27718 1 52 . 1 . 1 28 28 ASN N N 15 116.149 0.3 . 1 . . . . . 26 ASN N . 27718 1 53 . 1 . 1 29 29 HIS H H 1 6.785 0.020 . 1 . . . . . 27 HIS H . 27718 1 54 . 1 . 1 29 29 HIS N N 15 111.820 0.3 . 1 . . . . . 27 HIS N . 27718 1 55 . 1 . 1 30 30 PHE H H 1 8.480 0.020 . 1 . . . . . 28 PHE H . 27718 1 56 . 1 . 1 30 30 PHE N N 15 122.023 0.3 . 1 . . . . . 28 PHE N . 27718 1 57 . 1 . 1 31 31 VAL H H 1 7.801 0.020 . 1 . . . . . 29 VAL H . 27718 1 58 . 1 . 1 31 31 VAL N N 15 126.303 0.3 . 1 . . . . . 29 VAL N . 27718 1 59 . 1 . 1 32 32 ASP H H 1 7.816 0.020 . 1 . . . . . 30 ASP H . 27718 1 60 . 1 . 1 32 32 ASP N N 15 122.305 0.3 . 1 . . . . . 30 ASP N . 27718 1 61 . 1 . 1 33 33 GLU H H 1 7.680 0.020 . 1 . . . . . 31 GLU H . 27718 1 62 . 1 . 1 33 33 GLU N N 15 119.445 0.3 . 1 . . . . . 31 GLU N . 27718 1 63 . 1 . 1 34 34 TYR H H 1 8.865 0.020 . 1 . . . . . 32 TYR H . 27718 1 64 . 1 . 1 34 34 TYR N N 15 126.261 0.3 . 1 . . . . . 32 TYR N . 27718 1 65 . 1 . 1 35 35 ASP H H 1 7.920 0.020 . 1 . . . . . 33 ASP H . 27718 1 66 . 1 . 1 35 35 ASP N N 15 129.185 0.3 . 1 . . . . . 33 ASP N . 27718 1 67 . 1 . 1 37 37 THR H H 1 9.100 0.020 . 1 . . . . . 35 THR H . 27718 1 68 . 1 . 1 37 37 THR N N 15 109.516 0.3 . 1 . . . . . 35 THR N . 27718 1 69 . 1 . 1 38 38 ILE H H 1 6.786 0.020 . 1 . . . . . 36 ILE H . 27718 1 70 . 1 . 1 38 38 ILE N N 15 120.830 0.3 . 1 . . . . . 36 ILE N . 27718 1 71 . 1 . 1 39 39 GLU H H 1 8.483 0.020 . 1 . . . . . 37 GLU H . 27718 1 72 . 1 . 1 39 39 GLU N N 15 132.964 0.3 . 1 . . . . . 37 GLU N . 27718 1 73 . 1 . 1 40 40 ASP H H 1 8.196 0.020 . 1 . . . . . 38 ASP H . 27718 1 74 . 1 . 1 40 40 ASP N N 15 125.023 0.3 . 1 . . . . . 38 ASP N . 27718 1 75 . 1 . 1 41 41 SER H H 1 8.488 0.020 . 1 . . . . . 39 SER H . 27718 1 76 . 1 . 1 41 41 SER N N 15 114.168 0.3 . 1 . . . . . 39 SER N . 27718 1 77 . 1 . 1 42 42 TYR H H 1 9.136 0.020 . 1 . . . . . 40 TYR H . 27718 1 78 . 1 . 1 42 42 TYR N N 15 121.115 0.3 . 1 . . . . . 40 TYR N . 27718 1 79 . 1 . 1 43 43 ARG H H 1 8.431 0.020 . 1 . . . . . 41 ARG H . 27718 1 80 . 1 . 1 43 43 ARG N N 15 120.140 0.3 . 1 . . . . . 41 ARG N . 27718 1 81 . 1 . 1 44 44 LYS H H 1 8.631 0.020 . 1 . . . . . 42 LYS H . 27718 1 82 . 1 . 1 44 44 LYS N N 15 121.854 0.3 . 1 . . . . . 42 LYS N . 27718 1 83 . 1 . 1 45 45 GLN H H 1 8.857 0.020 . 1 . . . . . 43 GLN H . 27718 1 84 . 1 . 1 45 45 GLN N N 15 129.037 0.3 . 1 . . . . . 43 GLN N . 27718 1 85 . 1 . 1 46 46 VAL H H 1 9.106 0.020 . 1 . . . . . 44 VAL H . 27718 1 86 . 1 . 1 46 46 VAL N N 15 121.787 0.3 . 1 . . . . . 44 VAL N . 27718 1 87 . 1 . 1 47 47 VAL H H 1 8.141 0.020 . 1 . . . . . 45 VAL H . 27718 1 88 . 1 . 1 47 47 VAL N N 15 122.253 0.3 . 1 . . . . . 45 VAL N . 27718 1 89 . 1 . 1 48 48 ILE H H 1 8.311 0.020 . 1 . . . . . 46 ILE H . 27718 1 90 . 1 . 1 48 48 ILE N N 15 125.856 0.3 . 1 . . . . . 46 ILE N . 27718 1 91 . 1 . 1 49 49 ASP H H 1 9.542 0.020 . 1 . . . . . 47 ASP H . 27718 1 92 . 1 . 1 49 49 ASP N N 15 130.430 0.3 . 1 . . . . . 47 ASP N . 27718 1 93 . 1 . 1 50 50 GLY H H 1 8.304 0.020 . 1 . . . . . 48 GLY H . 27718 1 94 . 1 . 1 50 50 GLY N N 15 103.458 0.3 . 1 . . . . . 48 GLY N . 27718 1 95 . 1 . 1 51 51 GLU H H 1 7.701 0.020 . 1 . . . . . 49 GLU H . 27718 1 96 . 1 . 1 51 51 GLU N N 15 122.671 0.3 . 1 . . . . . 49 GLU N . 27718 1 97 . 1 . 1 52 52 THR H H 1 9.038 0.020 . 1 . . . . . 50 THR H . 27718 1 98 . 1 . 1 52 52 THR N N 15 125.842 0.3 . 1 . . . . . 50 THR N . 27718 1 99 . 1 . 1 53 53 CYS H H 1 9.391 0.020 . 1 . . . . . 51 CYS H . 27718 1 100 . 1 . 1 53 53 CYS N N 15 124.977 0.3 . 1 . . . . . 51 CYS N . 27718 1 101 . 1 . 1 54 54 LEU H H 1 8.817 0.020 . 1 . . . . . 52 LEU H . 27718 1 102 . 1 . 1 54 54 LEU N N 15 122.802 0.3 . 1 . . . . . 52 LEU N . 27718 1 103 . 1 . 1 55 55 LEU H H 1 9.094 0.020 . 1 . . . . . 53 LEU H . 27718 1 104 . 1 . 1 55 55 LEU N N 15 123.902 0.3 . 1 . . . . . 53 LEU N . 27718 1 105 . 1 . 1 56 56 ASP H H 1 8.714 0.020 . 1 . . . . . 54 ASP H . 27718 1 106 . 1 . 1 56 56 ASP N N 15 125.703 0.3 . 1 . . . . . 54 ASP N . 27718 1 107 . 1 . 1 57 57 ILE H H 1 9.221 0.020 . 1 . . . . . 55 ILE H . 27718 1 108 . 1 . 1 57 57 ILE N N 15 123.891 0.3 . 1 . . . . . 55 ILE N . 27718 1 109 . 1 . 1 58 58 LEU H H 1 8.690 0.020 . 1 . . . . . 56 LEU H . 27718 1 110 . 1 . 1 58 58 LEU N N 15 127.338 0.3 . 1 . . . . . 56 LEU N . 27718 1 111 . 1 . 1 59 59 ASP H H 1 8.499 0.020 . 1 . . . . . 57 ASP H . 27718 1 112 . 1 . 1 59 59 ASP N N 15 129.363 0.3 . 1 . . . . . 57 ASP N . 27718 1 113 . 1 . 1 60 60 THR H H 1 6.693 0.020 . 1 . . . . . 58 THR H . 27718 1 114 . 1 . 1 60 60 THR N N 15 109.615 0.3 . 1 . . . . . 58 THR N . 27718 1 115 . 1 . 1 61 61 ALA H H 1 9.174 0.020 . 1 . . . . . 59 ALA H . 27718 1 116 . 1 . 1 61 61 ALA N N 15 121.951 0.3 . 1 . . . . . 59 ALA N . 27718 1 117 . 1 . 1 62 62 GLY H H 1 8.528 0.020 . 1 . . . . . 60 GLY H . 27718 1 118 . 1 . 1 62 62 GLY N N 15 107.836 0.3 . 1 . . . . . 60 GLY N . 27718 1 119 . 1 . 1 63 63 GLN H H 1 8.620 0.020 . 1 . . . . . 61 GLN H . 27718 1 120 . 1 . 1 63 63 GLN N N 15 119.132 0.3 . 1 . . . . . 61 GLN N . 27718 1 121 . 1 . 1 64 64 GLU H H 1 8.770 0.020 . 1 . . . . . 62 GLU H . 27718 1 122 . 1 . 1 64 64 GLU N N 15 120.702 0.3 . 1 . . . . . 62 GLU N . 27718 1 123 . 1 . 1 65 65 GLU H H 1 8.302 0.020 . 1 . . . . . 63 GLU H . 27718 1 124 . 1 . 1 65 65 GLU N N 15 120.167 0.3 . 1 . . . . . 63 GLU N . 27718 1 125 . 1 . 1 66 66 TYR H H 1 8.325 0.020 . 1 . . . . . 64 TYR H . 27718 1 126 . 1 . 1 66 66 TYR N N 15 121.310 0.3 . 1 . . . . . 64 TYR N . 27718 1 127 . 1 . 1 67 67 SER H H 1 7.893 0.020 . 1 . . . . . 65 SER H . 27718 1 128 . 1 . 1 67 67 SER N N 15 120.169 0.3 . 1 . . . . . 65 SER N . 27718 1 129 . 1 . 1 68 68 ALA H H 1 8.817 0.020 . 1 . . . . . 66 ALA H . 27718 1 130 . 1 . 1 68 68 ALA N N 15 129.313 0.3 . 1 . . . . . 66 ALA N . 27718 1 131 . 1 . 1 69 69 MET H H 1 8.317 0.020 . 1 . . . . . 67 MET H . 27718 1 132 . 1 . 1 69 69 MET N N 15 117.914 0.3 . 1 . . . . . 67 MET N . 27718 1 133 . 1 . 1 70 70 ARG H H 1 7.933 0.020 . 1 . . . . . 68 ARG H . 27718 1 134 . 1 . 1 70 70 ARG N N 15 121.047 0.3 . 1 . . . . . 68 ARG N . 27718 1 135 . 1 . 1 71 71 ASP H H 1 8.152 0.020 . 1 . . . . . 69 ASP H . 27718 1 136 . 1 . 1 71 71 ASP N N 15 118.608 0.3 . 1 . . . . . 69 ASP N . 27718 1 137 . 1 . 1 72 72 GLN H H 1 7.871 0.020 . 1 . . . . . 70 GLN H . 27718 1 138 . 1 . 1 72 72 GLN N N 15 117.580 0.3 . 1 . . . . . 70 GLN N . 27718 1 139 . 1 . 1 73 73 TYR H H 1 8.293 0.020 . 1 . . . . . 71 TYR H . 27718 1 140 . 1 . 1 73 73 TYR N N 15 120.098 0.3 . 1 . . . . . 71 TYR N . 27718 1 141 . 1 . 1 74 74 MET H H 1 8.615 0.020 . 1 . . . . . 72 MET H . 27718 1 142 . 1 . 1 74 74 MET N N 15 119.158 0.3 . 1 . . . . . 72 MET N . 27718 1 143 . 1 . 1 75 75 ARG H H 1 7.966 0.020 . 1 . . . . . 73 ARG H . 27718 1 144 . 1 . 1 75 75 ARG N N 15 115.544 0.3 . 1 . . . . . 73 ARG N . 27718 1 145 . 1 . 1 76 76 THR H H 1 7.966 0.020 . 1 . . . . . 74 THR H . 27718 1 146 . 1 . 1 76 76 THR N N 15 107.861 0.3 . 1 . . . . . 74 THR N . 27718 1 147 . 1 . 1 77 77 GLY H H 1 8.044 0.020 . 1 . . . . . 75 GLY H . 27718 1 148 . 1 . 1 77 77 GLY N N 15 111.622 0.3 . 1 . . . . . 75 GLY N . 27718 1 149 . 1 . 1 78 78 GLU H H 1 8.940 0.020 . 1 . . . . . 76 GLU H . 27718 1 150 . 1 . 1 78 78 GLU N N 15 122.069 0.3 . 1 . . . . . 76 GLU N . 27718 1 151 . 1 . 1 79 79 GLY H H 1 7.202 0.020 . 1 . . . . . 77 GLY H . 27718 1 152 . 1 . 1 79 79 GLY N N 15 100.869 0.3 . 1 . . . . . 77 GLY N . 27718 1 153 . 1 . 1 80 80 PHE H H 1 8.177 0.020 . 1 . . . . . 78 PHE H . 27718 1 154 . 1 . 1 80 80 PHE N N 15 121.345 0.3 . 1 . . . . . 78 PHE N . 27718 1 155 . 1 . 1 81 81 LEU H H 1 9.230 0.020 . 1 . . . . . 79 LEU H . 27718 1 156 . 1 . 1 81 81 LEU N N 15 126.760 0.3 . 1 . . . . . 79 LEU N . 27718 1 157 . 1 . 1 82 82 CYS H H 1 8.753 0.020 . 1 . . . . . 80 CYS H . 27718 1 158 . 1 . 1 82 82 CYS N N 15 124.689 0.3 . 1 . . . . . 80 CYS N . 27718 1 159 . 1 . 1 83 83 VAL H H 1 8.998 0.020 . 1 . . . . . 81 VAL H . 27718 1 160 . 1 . 1 83 83 VAL N N 15 126.111 0.3 . 1 . . . . . 81 VAL N . 27718 1 161 . 1 . 1 84 84 PHE H H 1 9.319 0.020 . 1 . . . . . 82 PHE H . 27718 1 162 . 1 . 1 84 84 PHE N N 15 123.771 0.3 . 1 . . . . . 82 PHE N . 27718 1 163 . 1 . 1 85 85 ALA H H 1 8.794 0.020 . 1 . . . . . 83 ALA H . 27718 1 164 . 1 . 1 85 85 ALA N N 15 121.567 0.3 . 1 . . . . . 83 ALA N . 27718 1 165 . 1 . 1 86 86 ILE H H 1 8.507 0.020 . 1 . . . . . 84 ILE H . 27718 1 166 . 1 . 1 86 86 ILE N N 15 113.597 0.3 . 1 . . . . . 84 ILE N . 27718 1 167 . 1 . 1 87 87 ASN H H 1 7.920 0.020 . 1 . . . . . 85 ASN H . 27718 1 168 . 1 . 1 87 87 ASN N N 15 117.068 0.3 . 1 . . . . . 85 ASN N . 27718 1 169 . 1 . 1 88 88 ASN H H 1 7.902 0.020 . 1 . . . . . 86 ASN H . 27718 1 170 . 1 . 1 88 88 ASN N N 15 119.369 0.3 . 1 . . . . . 86 ASN N . 27718 1 171 . 1 . 1 90 90 LYS H H 1 8.478 0.020 . 1 . . . . . 88 LYS H . 27718 1 172 . 1 . 1 90 90 LYS N N 15 124.197 0.3 . 1 . . . . . 88 LYS N . 27718 1 173 . 1 . 1 91 91 SER H H 1 8.124 0.020 . 1 . . . . . 89 SER H . 27718 1 174 . 1 . 1 91 91 SER N N 15 114.449 0.3 . 1 . . . . . 89 SER N . 27718 1 175 . 1 . 1 92 92 PHE H H 1 7.443 0.020 . 1 . . . . . 90 PHE H . 27718 1 176 . 1 . 1 92 92 PHE N N 15 124.691 0.3 . 1 . . . . . 90 PHE N . 27718 1 177 . 1 . 1 93 93 GLU H H 1 8.469 0.020 . 1 . . . . . 91 GLU H . 27718 1 178 . 1 . 1 93 93 GLU N N 15 121.962 0.3 . 1 . . . . . 91 GLU N . 27718 1 179 . 1 . 1 94 94 ASP H H 1 8.523 0.020 . 1 . . . . . 92 ASP H . 27718 1 180 . 1 . 1 94 94 ASP N N 15 117.077 0.3 . 1 . . . . . 92 ASP N . 27718 1 181 . 1 . 1 95 95 ILE H H 1 7.623 0.020 . 1 . . . . . 93 ILE H . 27718 1 182 . 1 . 1 95 95 ILE N N 15 120.604 0.3 . 1 . . . . . 93 ILE N . 27718 1 183 . 1 . 1 96 96 HIS H H 1 7.661 0.020 . 1 . . . . . 94 HIS H . 27718 1 184 . 1 . 1 96 96 HIS N N 15 117.062 0.3 . 1 . . . . . 94 HIS N . 27718 1 185 . 1 . 1 97 97 HIS H H 1 7.230 0.020 . 1 . . . . . 95 HIS H . 27718 1 186 . 1 . 1 97 97 HIS N N 15 117.291 0.3 . 1 . . . . . 95 HIS N . 27718 1 187 . 1 . 1 98 98 TYR H H 1 7.691 0.020 . 1 . . . . . 96 TYR H . 27718 1 188 . 1 . 1 98 98 TYR N N 15 118.748 0.3 . 1 . . . . . 96 TYR N . 27718 1 189 . 1 . 1 99 99 ARG H H 1 8.558 0.020 . 1 . . . . . 97 ARG H . 27718 1 190 . 1 . 1 99 99 ARG N N 15 118.942 0.3 . 1 . . . . . 97 ARG N . 27718 1 191 . 1 . 1 100 100 GLU H H 1 7.982 0.020 . 1 . . . . . 98 GLU H . 27718 1 192 . 1 . 1 100 100 GLU N N 15 117.754 0.3 . 1 . . . . . 98 GLU N . 27718 1 193 . 1 . 1 101 101 GLN H H 1 7.817 0.020 . 1 . . . . . 99 GLN H . 27718 1 194 . 1 . 1 101 101 GLN N N 15 119.362 0.3 . 1 . . . . . 99 GLN N . 27718 1 195 . 1 . 1 102 102 ILE H H 1 7.780 0.020 . 1 . . . . . 100 ILE H . 27718 1 196 . 1 . 1 102 102 ILE N N 15 120.056 0.3 . 1 . . . . . 100 ILE N . 27718 1 197 . 1 . 1 103 103 LYS H H 1 7.872 0.020 . 1 . . . . . 101 LYS H . 27718 1 198 . 1 . 1 103 103 LYS N N 15 117.581 0.3 . 1 . . . . . 101 LYS N . 27718 1 199 . 1 . 1 104 104 ARG H H 1 7.781 0.020 . 1 . . . . . 102 ARG H . 27718 1 200 . 1 . 1 104 104 ARG N N 15 117.561 0.3 . 1 . . . . . 102 ARG N . 27718 1 201 . 1 . 1 105 105 VAL H H 1 8.027 0.020 . 1 . . . . . 103 VAL H . 27718 1 202 . 1 . 1 105 105 VAL N N 15 118.321 0.3 . 1 . . . . . 103 VAL N . 27718 1 203 . 1 . 1 106 106 LYS H H 1 8.017 0.020 . 1 . . . . . 104 LYS H . 27718 1 204 . 1 . 1 106 106 LYS N N 15 116.781 0.3 . 1 . . . . . 104 LYS N . 27718 1 205 . 1 . 1 107 107 ASP H H 1 8.007 0.020 . 1 . . . . . 105 ASP H . 27718 1 206 . 1 . 1 107 107 ASP N N 15 120.869 0.3 . 1 . . . . . 105 ASP N . 27718 1 207 . 1 . 1 108 108 SER H H 1 7.586 0.020 . 1 . . . . . 106 SER H . 27718 1 208 . 1 . 1 108 108 SER N N 15 109.253 0.3 . 1 . . . . . 106 SER N . 27718 1 209 . 1 . 1 109 109 GLU H H 1 8.410 0.020 . 1 . . . . . 107 GLU H . 27718 1 210 . 1 . 1 109 109 GLU N N 15 121.078 0.3 . 1 . . . . . 107 GLU N . 27718 1 211 . 1 . 1 110 110 ASP H H 1 8.415 0.020 . 1 . . . . . 108 ASP H . 27718 1 212 . 1 . 1 110 110 ASP N N 15 121.085 0.3 . 1 . . . . . 108 ASP N . 27718 1 213 . 1 . 1 111 111 VAL H H 1 7.588 0.020 . 1 . . . . . 109 VAL H . 27718 1 214 . 1 . 1 111 111 VAL N N 15 121.807 0.3 . 1 . . . . . 109 VAL N . 27718 1 215 . 1 . 1 113 113 MET H H 1 8.193 0.020 . 1 . . . . . 111 MET H . 27718 1 216 . 1 . 1 113 113 MET N N 15 122.822 0.3 . 1 . . . . . 111 MET N . 27718 1 217 . 1 . 1 114 114 VAL H H 1 8.043 0.020 . 1 . . . . . 112 VAL H . 27718 1 218 . 1 . 1 114 114 VAL N N 15 118.049 0.3 . 1 . . . . . 112 VAL N . 27718 1 219 . 1 . 1 115 115 LEU H H 1 8.969 0.020 . 1 . . . . . 113 LEU H . 27718 1 220 . 1 . 1 115 115 LEU N N 15 128.938 0.3 . 1 . . . . . 113 LEU N . 27718 1 221 . 1 . 1 116 116 VAL H H 1 9.236 0.020 . 1 . . . . . 114 VAL H . 27718 1 222 . 1 . 1 116 116 VAL N N 15 128.233 0.3 . 1 . . . . . 114 VAL N . 27718 1 223 . 1 . 1 117 117 GLY H H 1 8.243 0.020 . 1 . . . . . 115 GLY H . 27718 1 224 . 1 . 1 117 117 GLY N N 15 113.533 0.3 . 1 . . . . . 115 GLY N . 27718 1 225 . 1 . 1 118 118 ASN H H 1 8.831 0.020 . 1 . . . . . 116 ASN H . 27718 1 226 . 1 . 1 118 118 ASN N N 15 121.520 0.3 . 1 . . . . . 116 ASN N . 27718 1 227 . 1 . 1 119 119 LYS H H 1 7.352 0.020 . 1 . . . . . 117 LYS H . 27718 1 228 . 1 . 1 119 119 LYS N N 15 112.285 0.3 . 1 . . . . . 117 LYS N . 27718 1 229 . 1 . 1 120 120 CYS H H 1 8.708 0.020 . 1 . . . . . 118 CYS H . 27718 1 230 . 1 . 1 120 120 CYS N N 15 114.116 0.3 . 1 . . . . . 118 CYS N . 27718 1 231 . 1 . 1 121 121 ASP H H 1 8.629 0.020 . 1 . . . . . 119 ASP H . 27718 1 232 . 1 . 1 121 121 ASP N N 15 117.001 0.3 . 1 . . . . . 119 ASP N . 27718 1 233 . 1 . 1 122 122 LEU H H 1 7.825 0.020 . 1 . . . . . 120 LEU H . 27718 1 234 . 1 . 1 122 122 LEU N N 15 121.657 0.3 . 1 . . . . . 120 LEU N . 27718 1 235 . 1 . 1 124 124 SER H H 1 7.282 0.020 . 1 . . . . . 122 SER H . 27718 1 236 . 1 . 1 124 124 SER N N 15 113.267 0.3 . 1 . . . . . 122 SER N . 27718 1 237 . 1 . 1 125 125 ARG H H 1 7.882 0.020 . 1 . . . . . 123 ARG H . 27718 1 238 . 1 . 1 125 125 ARG N N 15 120.167 0.3 . 1 . . . . . 123 ARG N . 27718 1 239 . 1 . 1 126 126 THR H H 1 9.063 0.020 . 1 . . . . . 124 THR H . 27718 1 240 . 1 . 1 126 126 THR N N 15 114.261 0.3 . 1 . . . . . 124 THR N . 27718 1 241 . 1 . 1 127 127 VAL H H 1 7.590 0.020 . 1 . . . . . 125 VAL H . 27718 1 242 . 1 . 1 127 127 VAL N N 15 124.291 0.3 . 1 . . . . . 125 VAL N . 27718 1 243 . 1 . 1 128 128 ASP H H 1 8.611 0.020 . 1 . . . . . 126 ASP H . 27718 1 244 . 1 . 1 128 128 ASP N N 15 128.390 0.3 . 1 . . . . . 126 ASP N . 27718 1 245 . 1 . 1 129 129 THR H H 1 8.755 0.020 . 1 . . . . . 127 THR H . 27718 1 246 . 1 . 1 129 129 THR N N 15 121.416 0.3 . 1 . . . . . 127 THR N . 27718 1 247 . 1 . 1 130 130 LYS H H 1 8.405 0.020 . 1 . . . . . 128 LYS H . 27718 1 248 . 1 . 1 130 130 LYS N N 15 120.428 0.3 . 1 . . . . . 128 LYS N . 27718 1 249 . 1 . 1 131 131 GLN H H 1 7.357 0.020 . 1 . . . . . 129 GLN H . 27718 1 250 . 1 . 1 131 131 GLN N N 15 117.599 0.3 . 1 . . . . . 129 GLN N . 27718 1 251 . 1 . 1 132 132 ALA H H 1 7.125 0.020 . 1 . . . . . 130 ALA H . 27718 1 252 . 1 . 1 132 132 ALA N N 15 122.434 0.3 . 1 . . . . . 130 ALA N . 27718 1 253 . 1 . 1 133 133 GLN H H 1 8.463 0.020 . 1 . . . . . 131 GLN H . 27718 1 254 . 1 . 1 133 133 GLN N N 15 117.889 0.3 . 1 . . . . . 131 GLN N . 27718 1 255 . 1 . 1 134 134 ASP H H 1 8.545 0.020 . 1 . . . . . 132 ASP H . 27718 1 256 . 1 . 1 134 134 ASP N N 15 120.437 0.3 . 1 . . . . . 132 ASP N . 27718 1 257 . 1 . 1 135 135 LEU H H 1 7.541 0.020 . 1 . . . . . 133 LEU H . 27718 1 258 . 1 . 1 135 135 LEU N N 15 123.600 0.3 . 1 . . . . . 133 LEU N . 27718 1 259 . 1 . 1 136 136 ALA H H 1 8.278 0.020 . 1 . . . . . 134 ALA H . 27718 1 260 . 1 . 1 136 136 ALA N N 15 121.645 0.3 . 1 . . . . . 134 ALA N . 27718 1 261 . 1 . 1 137 137 ARG H H 1 8.507 0.020 . 1 . . . . . 135 ARG H . 27718 1 262 . 1 . 1 137 137 ARG N N 15 118.339 0.3 . 1 . . . . . 135 ARG N . 27718 1 263 . 1 . 1 138 138 SER H H 1 7.957 0.020 . 1 . . . . . 136 SER H . 27718 1 264 . 1 . 1 138 138 SER N N 15 117.758 0.3 . 1 . . . . . 136 SER N . 27718 1 265 . 1 . 1 139 139 TYR H H 1 7.620 0.020 . 1 . . . . . 137 TYR H . 27718 1 266 . 1 . 1 139 139 TYR N N 15 119.850 0.3 . 1 . . . . . 137 TYR N . 27718 1 267 . 1 . 1 140 140 GLY H H 1 8.317 0.020 . 1 . . . . . 138 GLY H . 27718 1 268 . 1 . 1 140 140 GLY N N 15 111.011 0.3 . 1 . . . . . 138 GLY N . 27718 1 269 . 1 . 1 141 141 ILE H H 1 8.060 0.020 . 1 . . . . . 139 ILE H . 27718 1 270 . 1 . 1 141 141 ILE N N 15 112.970 0.3 . 1 . . . . . 139 ILE N . 27718 1 271 . 1 . 1 143 143 PHE H H 1 8.304 0.020 . 1 . . . . . 141 PHE H . 27718 1 272 . 1 . 1 143 143 PHE N N 15 120.191 0.3 . 1 . . . . . 141 PHE N . 27718 1 273 . 1 . 1 144 144 ILE H H 1 8.421 0.020 . 1 . . . . . 142 ILE H . 27718 1 274 . 1 . 1 144 144 ILE N N 15 129.982 0.3 . 1 . . . . . 142 ILE N . 27718 1 275 . 1 . 1 145 145 GLU H H 1 7.805 0.020 . 1 . . . . . 143 GLU H . 27718 1 276 . 1 . 1 145 145 GLU N N 15 125.115 0.3 . 1 . . . . . 143 GLU N . 27718 1 277 . 1 . 1 146 146 THR H H 1 8.786 0.020 . 1 . . . . . 144 THR H . 27718 1 278 . 1 . 1 146 146 THR N N 15 112.094 0.3 . 1 . . . . . 144 THR N . 27718 1 279 . 1 . 1 147 147 SER H H 1 8.815 0.020 . 1 . . . . . 145 SER H . 27718 1 280 . 1 . 1 147 147 SER N N 15 112.574 0.3 . 1 . . . . . 145 SER N . 27718 1 281 . 1 . 1 148 148 ALA H H 1 9.165 0.020 . 1 . . . . . 146 ALA H . 27718 1 282 . 1 . 1 148 148 ALA N N 15 132.463 0.3 . 1 . . . . . 146 ALA N . 27718 1 283 . 1 . 1 149 149 LYS H H 1 7.017 0.020 . 1 . . . . . 147 LYS H . 27718 1 284 . 1 . 1 149 149 LYS N N 15 116.203 0.3 . 1 . . . . . 147 LYS N . 27718 1 285 . 1 . 1 150 150 THR H H 1 7.712 0.020 . 1 . . . . . 148 THR H . 27718 1 286 . 1 . 1 150 150 THR N N 15 106.414 0.3 . 1 . . . . . 148 THR N . 27718 1 287 . 1 . 1 151 151 ARG H H 1 7.818 0.020 . 1 . . . . . 149 ARG H . 27718 1 288 . 1 . 1 151 151 ARG N N 15 119.624 0.3 . 1 . . . . . 149 ARG N . 27718 1 289 . 1 . 1 152 152 GLN H H 1 7.824 0.020 . 1 . . . . . 150 GLN H . 27718 1 290 . 1 . 1 152 152 GLN N N 15 124.301 0.3 . 1 . . . . . 150 GLN N . 27718 1 291 . 1 . 1 153 153 GLY H H 1 8.934 0.020 . 1 . . . . . 151 GLY H . 27718 1 292 . 1 . 1 153 153 GLY N N 15 115.401 0.3 . 1 . . . . . 151 GLY N . 27718 1 293 . 1 . 1 154 154 VAL H H 1 7.043 0.020 . 1 . . . . . 152 VAL H . 27718 1 294 . 1 . 1 154 154 VAL N N 15 120.620 0.3 . 1 . . . . . 152 VAL N . 27718 1 295 . 1 . 1 155 155 ASP H H 1 7.949 0.020 . 1 . . . . . 153 ASP H . 27718 1 296 . 1 . 1 155 155 ASP N N 15 117.092 0.3 . 1 . . . . . 153 ASP N . 27718 1 297 . 1 . 1 156 156 ASP H H 1 8.051 0.020 . 1 . . . . . 154 ASP H . 27718 1 298 . 1 . 1 156 156 ASP N N 15 116.305 0.3 . 1 . . . . . 154 ASP N . 27718 1 299 . 1 . 1 157 157 ALA H H 1 8.637 0.020 . 1 . . . . . 155 ALA H . 27718 1 300 . 1 . 1 157 157 ALA N N 15 124.889 0.3 . 1 . . . . . 155 ALA N . 27718 1 301 . 1 . 1 158 158 PHE H H 1 7.222 0.020 . 1 . . . . . 156 PHE H . 27718 1 302 . 1 . 1 158 158 PHE N N 15 112.974 0.3 . 1 . . . . . 156 PHE N . 27718 1 303 . 1 . 1 159 159 TYR H H 1 9.606 0.020 . 1 . . . . . 157 TYR H . 27718 1 304 . 1 . 1 159 159 TYR N N 15 119.648 0.3 . 1 . . . . . 157 TYR N . 27718 1 305 . 1 . 1 160 160 THR H H 1 8.628 0.020 . 1 . . . . . 158 THR H . 27718 1 306 . 1 . 1 160 160 THR N N 15 116.522 0.3 . 1 . . . . . 158 THR N . 27718 1 307 . 1 . 1 161 161 LEU H H 1 7.290 0.020 . 1 . . . . . 159 LEU H . 27718 1 308 . 1 . 1 161 161 LEU N N 15 121.900 0.3 . 1 . . . . . 159 LEU N . 27718 1 309 . 1 . 1 162 162 VAL H H 1 7.683 0.020 . 1 . . . . . 160 VAL H . 27718 1 310 . 1 . 1 162 162 VAL N N 15 119.344 0.3 . 1 . . . . . 160 VAL N . 27718 1 311 . 1 . 1 163 163 ARG H H 1 8.207 0.020 . 1 . . . . . 161 ARG H . 27718 1 312 . 1 . 1 163 163 ARG N N 15 119.060 0.3 . 1 . . . . . 161 ARG N . 27718 1 313 . 1 . 1 164 164 GLU H H 1 8.327 0.020 . 1 . . . . . 162 GLU H . 27718 1 314 . 1 . 1 164 164 GLU N N 15 119.641 0.3 . 1 . . . . . 162 GLU N . 27718 1 315 . 1 . 1 165 165 ILE H H 1 8.356 0.020 . 1 . . . . . 163 ILE H . 27718 1 316 . 1 . 1 165 165 ILE N N 15 123.033 0.3 . 1 . . . . . 163 ILE N . 27718 1 317 . 1 . 1 166 166 ARG H H 1 8.592 0.020 . 1 . . . . . 164 ARG H . 27718 1 318 . 1 . 1 166 166 ARG N N 15 119.275 0.3 . 1 . . . . . 164 ARG N . 27718 1 319 . 1 . 1 167 167 LYS H H 1 7.786 0.020 . 1 . . . . . 165 LYS H . 27718 1 320 . 1 . 1 167 167 LYS N N 15 117.303 0.3 . 1 . . . . . 165 LYS N . 27718 1 321 . 1 . 1 168 168 HIS H H 1 7.837 0.020 . 1 . . . . . 166 HIS H . 27718 1 322 . 1 . 1 168 168 HIS N N 15 118.620 0.3 . 1 . . . . . 166 HIS N . 27718 1 323 . 1 . 1 169 169 LYS H H 1 8.054 0.020 . 1 . . . . . 167 LYS H . 27718 1 324 . 1 . 1 169 169 LYS N N 15 118.630 0.3 . 1 . . . . . 167 LYS N . 27718 1 325 . 1 . 1 170 170 GLU H H 1 7.857 0.020 . 1 . . . . . 168 GLU H . 27718 1 326 . 1 . 1 170 170 GLU N N 15 119.674 0.3 . 1 . . . . . 168 GLU N . 27718 1 327 . 1 . 1 171 171 LYS H H 1 7.586 0.020 . 1 . . . . . 169 LYS H . 27718 1 328 . 1 . 1 171 171 LYS N N 15 126.566 0.3 . 1 . . . . . 169 LYS N . 27718 1 stop_ save_