data_28015 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28015 _Entry.Title ; Full assignment of 13C,15N-labeled oncogenic mutant human KRas4B-G12C(1-169) bound to GTP at physiological pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-12 _Entry.Accession_date 2019-09-12 _Entry.Last_release_date 2019-09-12 _Entry.Original_release_date 2019-09-12 _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 . . . . 28015 2 Istvan Vida . . . . 28015 3 Andras Perczel . . . . 28015 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' . 28015 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28015 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 326 28015 '15N chemical shifts' 134 28015 '1H chemical shifts' 276 28015 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 2019-09-12 update author 'update entry citation' 28015 1 . . 2020-09-01 2019-09-12 original author 'original release' 28015 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28021 '1H and 15N assignment of 15N-labeled wildtype human KRas4B(1-169) bound to GTP at physiological pH' 28015 BMRB 28022 '1H and 15N assignment of 15N-labeled oncogenic human KRas4B-G12D(1-169) bound to GTP at physiological pH' 28015 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28015 _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. . . 28015 1 2 Gyula Palfy . . . . 28015 1 3 Zoltan Orgovan . . . . 28015 1 4 Istvan Vida . . . . 28015 1 5 Gyorgy Keseru . M. . . 28015 1 6 Andras Perczel . . . . 28015 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28015 _Assembly.ID 1 _Assembly.Name K-Ras-G12C-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-G12C 1 $K-Ras-G12C A . yes native no no . . . 28015 1 2 Mg2+ 2 $entity_MG A . no native no no . . . 28015 1 3 GTP 3 $entity_GTP A . no native no no . . . 28015 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_K-Ras-G12C _Entity.Sf_category entity _Entity.Sf_framecode K-Ras-G12C _Entity.Entry_ID 28015 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name K-Ras-G12C _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 ; GHMTEYKLVVVGACGVGKSA 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 G12C _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 . 28015 1 2 . HIS . 28015 1 3 . MET . 28015 1 4 . THR . 28015 1 5 . GLU . 28015 1 6 . TYR . 28015 1 7 . LYS . 28015 1 8 . LEU . 28015 1 9 . VAL . 28015 1 10 . VAL . 28015 1 11 . VAL . 28015 1 12 . GLY . 28015 1 13 . ALA . 28015 1 14 . CYS . 28015 1 15 . GLY . 28015 1 16 . VAL . 28015 1 17 . GLY . 28015 1 18 . LYS . 28015 1 19 . SER . 28015 1 20 . ALA . 28015 1 21 . LEU . 28015 1 22 . THR . 28015 1 23 . ILE . 28015 1 24 . GLN . 28015 1 25 . LEU . 28015 1 26 . ILE . 28015 1 27 . GLN . 28015 1 28 . ASN . 28015 1 29 . HIS . 28015 1 30 . PHE . 28015 1 31 . VAL . 28015 1 32 . ASP . 28015 1 33 . GLU . 28015 1 34 . TYR . 28015 1 35 . ASP . 28015 1 36 . PRO . 28015 1 37 . THR . 28015 1 38 . ILE . 28015 1 39 . GLU . 28015 1 40 . ASP . 28015 1 41 . SER . 28015 1 42 . TYR . 28015 1 43 . ARG . 28015 1 44 . LYS . 28015 1 45 . GLN . 28015 1 46 . VAL . 28015 1 47 . VAL . 28015 1 48 . ILE . 28015 1 49 . ASP . 28015 1 50 . GLY . 28015 1 51 . GLU . 28015 1 52 . THR . 28015 1 53 . CYS . 28015 1 54 . LEU . 28015 1 55 . LEU . 28015 1 56 . ASP . 28015 1 57 . ILE . 28015 1 58 . LEU . 28015 1 59 . ASP . 28015 1 60 . THR . 28015 1 61 . ALA . 28015 1 62 . GLY . 28015 1 63 . GLN . 28015 1 64 . GLU . 28015 1 65 . GLU . 28015 1 66 . TYR . 28015 1 67 . SER . 28015 1 68 . ALA . 28015 1 69 . MET . 28015 1 70 . ARG . 28015 1 71 . ASP . 28015 1 72 . GLN . 28015 1 73 . TYR . 28015 1 74 . MET . 28015 1 75 . ARG . 28015 1 76 . THR . 28015 1 77 . GLY . 28015 1 78 . GLU . 28015 1 79 . GLY . 28015 1 80 . PHE . 28015 1 81 . LEU . 28015 1 82 . CYS . 28015 1 83 . VAL . 28015 1 84 . PHE . 28015 1 85 . ALA . 28015 1 86 . ILE . 28015 1 87 . ASN . 28015 1 88 . ASN . 28015 1 89 . THR . 28015 1 90 . LYS . 28015 1 91 . SER . 28015 1 92 . PHE . 28015 1 93 . GLU . 28015 1 94 . ASP . 28015 1 95 . ILE . 28015 1 96 . HIS . 28015 1 97 . HIS . 28015 1 98 . TYR . 28015 1 99 . ARG . 28015 1 100 . GLU . 28015 1 101 . GLN . 28015 1 102 . ILE . 28015 1 103 . LYS . 28015 1 104 . ARG . 28015 1 105 . VAL . 28015 1 106 . LYS . 28015 1 107 . ASP . 28015 1 108 . SER . 28015 1 109 . GLU . 28015 1 110 . ASP . 28015 1 111 . VAL . 28015 1 112 . PRO . 28015 1 113 . MET . 28015 1 114 . VAL . 28015 1 115 . LEU . 28015 1 116 . VAL . 28015 1 117 . GLY . 28015 1 118 . ASN . 28015 1 119 . LYS . 28015 1 120 . CYS . 28015 1 121 . ASP . 28015 1 122 . LEU . 28015 1 123 . PRO . 28015 1 124 . SER . 28015 1 125 . ARG . 28015 1 126 . THR . 28015 1 127 . VAL . 28015 1 128 . ASP . 28015 1 129 . THR . 28015 1 130 . LYS . 28015 1 131 . GLN . 28015 1 132 . ALA . 28015 1 133 . GLN . 28015 1 134 . ASP . 28015 1 135 . LEU . 28015 1 136 . ALA . 28015 1 137 . ARG . 28015 1 138 . SER . 28015 1 139 . TYR . 28015 1 140 . GLY . 28015 1 141 . ILE . 28015 1 142 . PRO . 28015 1 143 . PHE . 28015 1 144 . ILE . 28015 1 145 . GLU . 28015 1 146 . THR . 28015 1 147 . SER . 28015 1 148 . ALA . 28015 1 149 . LYS . 28015 1 150 . THR . 28015 1 151 . ARG . 28015 1 152 . GLN . 28015 1 153 . GLY . 28015 1 154 . VAL . 28015 1 155 . ASP . 28015 1 156 . ASP . 28015 1 157 . ALA . 28015 1 158 . PHE . 28015 1 159 . TYR . 28015 1 160 . THR . 28015 1 161 . LEU . 28015 1 162 . VAL . 28015 1 163 . ARG . 28015 1 164 . GLU . 28015 1 165 . ILE . 28015 1 166 . ARG . 28015 1 167 . LYS . 28015 1 168 . HIS . 28015 1 169 . LYS . 28015 1 170 . GLU . 28015 1 171 . LYS . 28015 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 28015 1 . HIS 2 2 28015 1 . MET 3 3 28015 1 . THR 4 4 28015 1 . GLU 5 5 28015 1 . TYR 6 6 28015 1 . LYS 7 7 28015 1 . LEU 8 8 28015 1 . VAL 9 9 28015 1 . VAL 10 10 28015 1 . VAL 11 11 28015 1 . GLY 12 12 28015 1 . ALA 13 13 28015 1 . CYS 14 14 28015 1 . GLY 15 15 28015 1 . VAL 16 16 28015 1 . GLY 17 17 28015 1 . LYS 18 18 28015 1 . SER 19 19 28015 1 . ALA 20 20 28015 1 . LEU 21 21 28015 1 . THR 22 22 28015 1 . ILE 23 23 28015 1 . GLN 24 24 28015 1 . LEU 25 25 28015 1 . ILE 26 26 28015 1 . GLN 27 27 28015 1 . ASN 28 28 28015 1 . HIS 29 29 28015 1 . PHE 30 30 28015 1 . VAL 31 31 28015 1 . ASP 32 32 28015 1 . GLU 33 33 28015 1 . TYR 34 34 28015 1 . ASP 35 35 28015 1 . PRO 36 36 28015 1 . THR 37 37 28015 1 . ILE 38 38 28015 1 . GLU 39 39 28015 1 . ASP 40 40 28015 1 . SER 41 41 28015 1 . TYR 42 42 28015 1 . ARG 43 43 28015 1 . LYS 44 44 28015 1 . GLN 45 45 28015 1 . VAL 46 46 28015 1 . VAL 47 47 28015 1 . ILE 48 48 28015 1 . ASP 49 49 28015 1 . GLY 50 50 28015 1 . GLU 51 51 28015 1 . THR 52 52 28015 1 . CYS 53 53 28015 1 . LEU 54 54 28015 1 . LEU 55 55 28015 1 . ASP 56 56 28015 1 . ILE 57 57 28015 1 . LEU 58 58 28015 1 . ASP 59 59 28015 1 . THR 60 60 28015 1 . ALA 61 61 28015 1 . GLY 62 62 28015 1 . GLN 63 63 28015 1 . GLU 64 64 28015 1 . GLU 65 65 28015 1 . TYR 66 66 28015 1 . SER 67 67 28015 1 . ALA 68 68 28015 1 . MET 69 69 28015 1 . ARG 70 70 28015 1 . ASP 71 71 28015 1 . GLN 72 72 28015 1 . TYR 73 73 28015 1 . MET 74 74 28015 1 . ARG 75 75 28015 1 . THR 76 76 28015 1 . GLY 77 77 28015 1 . GLU 78 78 28015 1 . GLY 79 79 28015 1 . PHE 80 80 28015 1 . LEU 81 81 28015 1 . CYS 82 82 28015 1 . VAL 83 83 28015 1 . PHE 84 84 28015 1 . ALA 85 85 28015 1 . ILE 86 86 28015 1 . ASN 87 87 28015 1 . ASN 88 88 28015 1 . THR 89 89 28015 1 . LYS 90 90 28015 1 . SER 91 91 28015 1 . PHE 92 92 28015 1 . GLU 93 93 28015 1 . ASP 94 94 28015 1 . ILE 95 95 28015 1 . HIS 96 96 28015 1 . HIS 97 97 28015 1 . TYR 98 98 28015 1 . ARG 99 99 28015 1 . GLU 100 100 28015 1 . GLN 101 101 28015 1 . ILE 102 102 28015 1 . LYS 103 103 28015 1 . ARG 104 104 28015 1 . VAL 105 105 28015 1 . LYS 106 106 28015 1 . ASP 107 107 28015 1 . SER 108 108 28015 1 . GLU 109 109 28015 1 . ASP 110 110 28015 1 . VAL 111 111 28015 1 . PRO 112 112 28015 1 . MET 113 113 28015 1 . VAL 114 114 28015 1 . LEU 115 115 28015 1 . VAL 116 116 28015 1 . GLY 117 117 28015 1 . ASN 118 118 28015 1 . LYS 119 119 28015 1 . CYS 120 120 28015 1 . ASP 121 121 28015 1 . LEU 122 122 28015 1 . PRO 123 123 28015 1 . SER 124 124 28015 1 . ARG 125 125 28015 1 . THR 126 126 28015 1 . VAL 127 127 28015 1 . ASP 128 128 28015 1 . THR 129 129 28015 1 . LYS 130 130 28015 1 . GLN 131 131 28015 1 . ALA 132 132 28015 1 . GLN 133 133 28015 1 . ASP 134 134 28015 1 . LEU 135 135 28015 1 . ALA 136 136 28015 1 . ARG 137 137 28015 1 . SER 138 138 28015 1 . TYR 139 139 28015 1 . GLY 140 140 28015 1 . ILE 141 141 28015 1 . PRO 142 142 28015 1 . PHE 143 143 28015 1 . ILE 144 144 28015 1 . GLU 145 145 28015 1 . THR 146 146 28015 1 . SER 147 147 28015 1 . ALA 148 148 28015 1 . LYS 149 149 28015 1 . THR 150 150 28015 1 . ARG 151 151 28015 1 . GLN 152 152 28015 1 . GLY 153 153 28015 1 . VAL 154 154 28015 1 . ASP 155 155 28015 1 . ASP 156 156 28015 1 . ALA 157 157 28015 1 . PHE 158 158 28015 1 . TYR 159 159 28015 1 . THR 160 160 28015 1 . LEU 161 161 28015 1 . VAL 162 162 28015 1 . ARG 163 163 28015 1 . GLU 164 164 28015 1 . ILE 165 165 28015 1 . ARG 166 166 28015 1 . LYS 167 167 28015 1 . HIS 168 168 28015 1 . LYS 169 169 28015 1 . GLU 170 170 28015 1 . LYS 171 171 28015 1 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 28015 _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 28015 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 28015 2 MG 'Three letter code' 28015 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 28015 2 stop_ save_ save_entity_GTP _Entity.Sf_category entity _Entity.Sf_framecode entity_GTP _Entity.Entry_ID 28015 _Entity.ID 3 _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 3 _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 28015 3 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 28015 3 GTP 'Three letter code' 28015 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 GTP $chem_comp_GTP 28015 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 28015 _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-G12C . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28015 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 28015 _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-G12C . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-15b . . . 28015 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GTP _Chem_comp.Entry_ID 28015 _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 28015 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 28015 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 28015 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 28015 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 28015 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 28015 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 28015 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 28015 GTP "guanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 28015 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 . 28015 GTP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 4.613 . 31.907 . 23.069 . -7.326 -1.996 0.026 2 . 28015 GTP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 3.892 . 32.319 . 20.631 . -6.285 -2.982 2.103 3 . 28015 GTP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 4.143 . 30.012 . 21.613 . -5.296 -3.463 -0.286 4 . 28015 GTP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 6.160 . 31.360 . 21.228 . -5.101 -1.058 0.758 5 . 28015 GTP PB PB PB PB . P . . N 0 . . . 1 no no . . . . 6.877 . 31.202 . 19.745 . -4.818 0.206 -0.199 6 . 28015 GTP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 7.079 . 29.709 . 19.473 . -4.732 -0.250 -1.605 7 . 28015 GTP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 6.125 . 31.970 . 18.749 . -6.017 1.269 -0.052 8 . 28015 GTP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 8.251 . 31.890 . 20.003 . -3.429 0.900 0.226 9 . 28015 GTP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 8.846 . 33.261 . 19.411 . -2.449 1.965 -0.479 10 . 28015 GTP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 8.888 . 33.256 . 17.957 . -2.350 1.662 -1.925 11 . 28015 GTP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 8.105 . 34.398 . 20.129 . -3.040 3.450 -0.282 12 . 28015 GTP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 10.430 . 33.153 . 19.900 . -0.988 1.876 0.190 13 . 28015 GTP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 10.549 . 33.044 . 21.378 . 0.134 2.622 -0.287 14 . 28015 GTP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 12.046 . 33.618 . 21.474 . 1.360 2.304 0.570 15 . 28015 GTP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 13.052 . 32.830 . 20.818 . 1.749 0.933 0.378 16 . 28015 GTP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 12.307 . 34.969 . 21.057 . 2.548 3.182 0.132 17 . 28015 GTP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 13.109 . 35.672 . 21.971 . 2.994 3.997 1.218 18 . 28015 GTP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 12.839 . 34.971 . 19.593 . 3.645 2.166 -0.269 19 . 28015 GTP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 13.672 . 35.961 . 19.355 . 4.929 2.593 0.190 20 . 28015 GTP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 13.846 . 33.622 . 19.927 . 3.188 0.886 0.476 21 . 28015 GTP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 14.001 . 32.833 . 18.649 . 3.711 -0.311 -0.188 22 . 28015 GTP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 12.934 . 32.452 . 17.848 . 3.094 -1.021 -1.176 23 . 28015 GTP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 13.640 . 31.798 . 16.899 . 3.843 -2.023 -1.533 24 . 28015 GTP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 15.029 . 31.889 . 17.001 . 4.981 -2.017 -0.798 25 . 28015 GTP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 15.899 . 31.394 . 16.238 . 6.129 -2.842 -0.753 26 . 28015 GTP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 15.982 . 30.680 . 15.191 . 6.235 -3.807 -1.491 27 . 28015 GTP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 17.274 . 31.628 . 16.800 . 7.106 -2.535 0.129 28 . 28015 GTP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 17.304 . 32.295 . 17.896 . 6.978 -1.454 0.950 29 . 28015 GTP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 18.677 . 32.450 . 18.475 . 7.986 -1.165 1.835 30 . 28015 GTP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 16.384 . 32.736 . 18.739 . 5.916 -0.679 0.917 31 . 28015 GTP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 15.218 . 32.517 . 18.135 . 4.911 -0.918 0.066 32 . 28015 GTP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 no no . . . . 3.595 . 33.105 . 21.075 . -6.838 -3.775 2.106 33 . 28015 GTP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 no no . . . . 3.982 . 29.715 . 22.501 . -4.439 -3.753 0.055 34 . 28015 GTP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 5.858 . 31.396 . 18.041 . -6.132 1.611 0.846 35 . 28015 GTP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 7.743 . 34.996 . 19.486 . -3.133 3.717 0.643 36 . 28015 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 . 28015 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 . 28015 GTP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 12.283 . 33.581 . 22.548 . 1.133 2.480 1.621 39 . 28015 GTP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 11.335 . 35.482 . 21.016 . 2.270 3.803 -0.720 40 . 28015 GTP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.253 . 36.555 . 21.653 . 3.741 4.571 0.998 41 . 28015 GTP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 12.075 . 34.730 . 18.840 . 3.652 2.007 -1.347 42 . 28015 GTP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 13.966 . 35.918 . 18.453 . 5.218 3.438 -0.180 43 . 28015 GTP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 14.805 . 33.958 . 20.347 . 3.503 0.916 1.519 44 . 28015 GTP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 11.873 . 32.624 . 17.951 . 2.128 -0.786 -1.599 45 . 28015 GTP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 18.102 . 31.290 . 16.354 . 7.903 -3.086 0.179 46 . 28015 GTP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 18.794 . 32.845 . 19.386 . 8.776 -1.728 1.870 47 . 28015 GTP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 19.477 . 32.159 . 17.950 . 7.909 -0.399 2.425 48 . 28015 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 . 28015 GTP 2 . SING PG O2G no N 2 . 28015 GTP 3 . SING PG O3G no N 3 . 28015 GTP 4 . SING PG O3B no N 4 . 28015 GTP 5 . SING O2G HOG2 no N 5 . 28015 GTP 6 . SING O3G HOG3 no N 6 . 28015 GTP 7 . SING O3B PB no N 7 . 28015 GTP 8 . DOUB PB O1B no N 8 . 28015 GTP 9 . SING PB O2B no N 9 . 28015 GTP 10 . SING PB O3A no N 10 . 28015 GTP 11 . SING O2B HOB2 no N 11 . 28015 GTP 12 . SING O3A PA no N 12 . 28015 GTP 13 . DOUB PA O1A no N 13 . 28015 GTP 14 . SING PA O2A no N 14 . 28015 GTP 15 . SING PA O5' no N 15 . 28015 GTP 16 . SING O2A HOA2 no N 16 . 28015 GTP 17 . SING O5' C5' no N 17 . 28015 GTP 18 . SING C5' C4' no N 18 . 28015 GTP 19 . SING C5' H5' no N 19 . 28015 GTP 20 . SING C5' H5'' no N 20 . 28015 GTP 21 . SING C4' O4' no N 21 . 28015 GTP 22 . SING C4' C3' no N 22 . 28015 GTP 23 . SING C4' H4' no N 23 . 28015 GTP 24 . SING O4' C1' no N 24 . 28015 GTP 25 . SING C3' O3' no N 25 . 28015 GTP 26 . SING C3' C2' no N 26 . 28015 GTP 27 . SING C3' H3' no N 27 . 28015 GTP 28 . SING O3' HO3' no N 28 . 28015 GTP 29 . SING C2' O2' no N 29 . 28015 GTP 30 . SING C2' C1' no N 30 . 28015 GTP 31 . SING C2' H2' no N 31 . 28015 GTP 32 . SING O2' HO2' no N 32 . 28015 GTP 33 . SING C1' N9 no N 33 . 28015 GTP 34 . SING C1' H1' no N 34 . 28015 GTP 35 . SING N9 C8 yes N 35 . 28015 GTP 36 . SING N9 C4 yes N 36 . 28015 GTP 37 . DOUB C8 N7 yes N 37 . 28015 GTP 38 . SING C8 H8 no N 38 . 28015 GTP 39 . SING N7 C5 yes N 39 . 28015 GTP 40 . SING C5 C6 no N 40 . 28015 GTP 41 . DOUB C5 C4 yes N 41 . 28015 GTP 42 . DOUB C6 O6 no N 42 . 28015 GTP 43 . SING C6 N1 no N 43 . 28015 GTP 44 . SING N1 C2 no N 44 . 28015 GTP 45 . SING N1 HN1 no N 45 . 28015 GTP 46 . SING C2 N2 no N 46 . 28015 GTP 47 . DOUB C2 N3 no N 47 . 28015 GTP 48 . SING N2 HN21 no N 48 . 28015 GTP 49 . SING N2 HN22 no N 49 . 28015 GTP 50 . SING N3 C4 no N 50 . 28015 GTP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 28015 _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 28015 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 28015 MG [Mg++] SMILES CACTVS 3.341 28015 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 28015 MG [Mg+2] SMILES ACDLabs 10.04 28015 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 28015 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 28015 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 28015 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 28015 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 . 28015 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28015 _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-G12C '[U-100% 13C; U-100% 15N]' . . 1 $K-Ras-G12C . . 0.4 . . mM . . . . 28015 1 2 GTP 'natural abundance' . . 3 $entity_GTP . . 90 . . mM . . . . 28015 1 3 MgCl2 'natural abundance' . . 2 $entity_MG . . 15 . . mM . . . . 28015 1 4 EDTA 'natural abundance' . . . . . . 10 . . mM . . . . 28015 1 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 28015 1 6 DSS 'natural abundance' . . . . . . 1 . . % . . . . 28015 1 7 NaN3 'natural abundance' . . . . . . 6 . . mM . . . . 28015 1 8 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 28015 1 9 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 28015 1 10 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 28015 1 11 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 28015 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 28015 _Sample.ID 2 _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-G12C '[U-100% 15N]' . . 1 $K-Ras-G12C . . 0.47 . . mM . . . . 28015 2 2 GTP 'natural abundance' . . 3 $entity_GTP . . 82 . . mM . . . . 28015 2 3 MgCl2 'natural abundance' . . 2 $entity_MG . . 15 . . mM . . . . 28015 2 4 EDTA 'natural abundance' . . . . . . 10 . . mM . . . . 28015 2 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 28015 2 6 DSS 'natural abundance' . . . . . . 1 . . % . . . . 28015 2 7 NaN3 'natural abundance' . . . . . . 3 . . mM . . . . 28015 2 8 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 28015 2 9 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 28015 2 10 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 28015 2 11 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 28015 2 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 28015 _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 28015 1 pH 7.35 . pH 28015 1 pressure 1 . atm 28015 1 temperature 298 . K 28015 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 28015 _Sample_condition_list.ID 2 _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 28015 2 pH 7.39 . pH 28015 2 pressure 1 . atm 28015 2 temperature 298 . K 28015 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28015 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28015 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 28015 1 processing . 28015 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 28015 _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' . . 28015 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 28015 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 28015 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'prodigy probehead' _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 28015 _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 'prodigy probehead' . . 28015 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 28015 _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 . . . . . . . . . . . . . . . . . 28015 1 2 '3D BEST-HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28015 1 3 '3D BEST-HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28015 1 4 '3D CC(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28015 1 5 '3D BEST-HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28015 1 6 '3D BEST-HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28015 1 7 '3D BEST-HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28015 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 28015 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 28015 _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 . . . . . 28015 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 28015 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28015 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 28015 _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' . . . 28015 1 2 '3D BEST-HNCO' . . . 28015 1 3 '3D BEST-HNCA' . . . 28015 1 4 '3D CC(CO)NH' . . . 28015 1 5 '3D BEST-HNCACB' . . . 28015 1 6 '3D BEST-HN(CO)CA' . . . 28015 1 7 '3D BEST-HN(CA)CO' . . . 28015 1 8 '3D 1H-15N NOESY' . . . 28015 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 28015 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 . 28015 1 2 . 1 . 1 3 3 MET C C 13 175.090 0.3 . 1 . . . . . 3 MET C . 28015 1 3 . 1 . 1 3 3 MET CA C 13 55.288 0.3 . 1 . . . . . 3 MET CA . 28015 1 4 . 1 . 1 3 3 MET CB C 13 33.963 0.3 . 1 . . . . . 3 MET CB . 28015 1 5 . 1 . 1 3 3 MET N N 15 122.697 0.3 . 1 . . . . . 3 MET N . 28015 1 6 . 1 . 1 4 4 THR H H 1 8.641 0.020 . 1 . . . . . 4 THR H . 28015 1 7 . 1 . 1 4 4 THR HA H 1 3.899 0.020 . 1 . . . . . 4 THR HA . 28015 1 8 . 1 . 1 4 4 THR C C 13 172.199 0.3 . 1 . . . . . 4 THR C . 28015 1 9 . 1 . 1 4 4 THR CA C 13 63.308 0.3 . 1 . . . . . 4 THR CA . 28015 1 10 . 1 . 1 4 4 THR CB C 13 69.508 0.3 . 1 . . . . . 4 THR CB . 28015 1 11 . 1 . 1 4 4 THR N N 15 122.770 0.3 . 1 . . . . . 4 THR N . 28015 1 12 . 1 . 1 5 5 GLU H H 1 8.387 0.020 . 1 . . . . . 5 GLU H . 28015 1 13 . 1 . 1 5 5 GLU HA H 1 4.016 0.020 . 1 . . . . . 5 GLU HA . 28015 1 14 . 1 . 1 5 5 GLU C C 13 175.366 0.3 . 1 . . . . . 5 GLU C . 28015 1 15 . 1 . 1 5 5 GLU CA C 13 54.171 0.3 . 1 . . . . . 5 GLU CA . 28015 1 16 . 1 . 1 5 5 GLU CB C 13 31.879 0.3 . 1 . . . . . 5 GLU CB . 28015 1 17 . 1 . 1 5 5 GLU N N 15 126.858 0.3 . 1 . . . . . 5 GLU N . 28015 1 18 . 1 . 1 6 6 TYR H H 1 8.735 0.020 . 1 . . . . . 6 TYR H . 28015 1 19 . 1 . 1 6 6 TYR HA H 1 5.259 0.020 . 1 . . . . . 6 TYR HA . 28015 1 20 . 1 . 1 6 6 TYR C C 13 174.708 0.3 . 1 . . . . . 6 TYR C . 28015 1 21 . 1 . 1 6 6 TYR CA C 13 56.935 0.3 . 1 . . . . . 6 TYR CA . 28015 1 22 . 1 . 1 6 6 TYR CB C 13 41.919 0.3 . 1 . . . . . 6 TYR CB . 28015 1 23 . 1 . 1 6 6 TYR N N 15 122.219 0.3 . 1 . . . . . 6 TYR N . 28015 1 24 . 1 . 1 7 7 LYS H H 1 9.166 0.020 . 1 . . . . . 7 LYS H . 28015 1 25 . 1 . 1 7 7 LYS HA H 1 5.054 0.020 . 1 . . . . . 7 LYS HA . 28015 1 26 . 1 . 1 7 7 LYS C C 13 175.295 0.3 . 1 . . . . . 7 LYS C . 28015 1 27 . 1 . 1 7 7 LYS CA C 13 55.380 0.3 . 1 . . . . . 7 LYS CA . 28015 1 28 . 1 . 1 7 7 LYS CB C 13 31.836 0.3 . 1 . . . . . 7 LYS CB . 28015 1 29 . 1 . 1 7 7 LYS N N 15 123.686 0.3 . 1 . . . . . 7 LYS N . 28015 1 30 . 1 . 1 8 8 LEU H H 1 9.304 0.020 . 1 . . . . . 8 LEU H . 28015 1 31 . 1 . 1 8 8 LEU HA H 1 5.127 0.020 . 1 . . . . . 8 LEU HA . 28015 1 32 . 1 . 1 8 8 LEU CA C 13 53.236 0.3 . 1 . . . . . 8 LEU CA . 28015 1 33 . 1 . 1 8 8 LEU CB C 13 43.416 0.3 . 1 . . . . . 8 LEU CB . 28015 1 34 . 1 . 1 8 8 LEU N N 15 126.194 0.3 . 1 . . . . . 8 LEU N . 28015 1 35 . 1 . 1 9 9 VAL H H 1 8.127 0.020 . 1 . . . . . 9 VAL H . 28015 1 36 . 1 . 1 9 9 VAL CA C 13 60.930 0.3 . 1 . . . . . 9 VAL CA . 28015 1 37 . 1 . 1 9 9 VAL N N 15 122.214 0.3 . 1 . . . . . 9 VAL N . 28015 1 38 . 1 . 1 11 11 VAL H H 1 9.132 0.020 . 1 . . . . . 11 VAL H . 28015 1 39 . 1 . 1 11 11 VAL HA H 1 4.703 0.020 . 1 . . . . . 11 VAL HA . 28015 1 40 . 1 . 1 11 11 VAL C C 13 173.328 0.3 . 1 . . . . . 11 VAL C . 28015 1 41 . 1 . 1 11 11 VAL CA C 13 59.049 0.3 . 1 . . . . . 11 VAL CA . 28015 1 42 . 1 . 1 11 11 VAL N N 15 119.983 0.3 . 1 . . . . . 11 VAL N . 28015 1 43 . 1 . 1 12 12 GLY H H 1 7.706 0.020 . 1 . . . . . 12 GLY H . 28015 1 44 . 1 . 1 12 12 GLY HA2 H 1 4.133 0.020 . 1 . . . . . 12 GLY HA2 . 28015 1 45 . 1 . 1 12 12 GLY HA3 H 1 4.133 0.020 . 1 . . . . . 12 GLY HA3 . 28015 1 46 . 1 . 1 12 12 GLY CA C 13 43.846 0.3 . 1 . . . . . 12 GLY CA . 28015 1 47 . 1 . 1 12 12 GLY N N 15 108.011 0.3 . 1 . . . . . 12 GLY N . 28015 1 48 . 1 . 1 14 14 CYS H H 1 8.565 0.020 . 1 . . . . . 14 CYS H . 28015 1 49 . 1 . 1 14 14 CYS N N 15 116.157 0.3 . 1 . . . . . 14 CYS N . 28015 1 50 . 1 . 1 15 15 GLY H H 1 8.824 0.020 . 1 . . . . . 15 GLY H . 28015 1 51 . 1 . 1 15 15 GLY N N 15 114.314 0.3 . 1 . . . . . 15 GLY N . 28015 1 52 . 1 . 1 16 16 VAL H H 1 7.445 0.020 . 1 . . . . . 16 VAL H . 28015 1 53 . 1 . 1 16 16 VAL HA H 1 3.943 0.020 . 1 . . . . . 16 VAL HA . 28015 1 54 . 1 . 1 16 16 VAL C C 13 174.765 0.3 . 1 . . . . . 16 VAL C . 28015 1 55 . 1 . 1 16 16 VAL CA C 13 62.958 0.3 . 1 . . . . . 16 VAL CA . 28015 1 56 . 1 . 1 16 16 VAL N N 15 112.487 0.3 . 1 . . . . . 16 VAL N . 28015 1 57 . 1 . 1 17 17 GLY H H 1 8.430 0.020 . 1 . . . . . 17 GLY H . 28015 1 58 . 1 . 1 17 17 GLY HA2 H 1 4.732 0.020 . 2 . . . . . 17 GLY HA2 . 28015 1 59 . 1 . 1 17 17 GLY HA3 H 1 4.805 0.020 . 2 . . . . . 17 GLY HA3 . 28015 1 60 . 1 . 1 17 17 GLY CA C 13 46.090 0.3 . 1 . . . . . 17 GLY CA . 28015 1 61 . 1 . 1 17 17 GLY N N 15 107.451 0.3 . 1 . . . . . 17 GLY N . 28015 1 62 . 1 . 1 18 18 LYS H H 1 8.984 0.020 . 1 . . . . . 18 LYS H . 28015 1 63 . 1 . 1 18 18 LYS HA H 1 4.367 0.020 . 1 . . . . . 18 LYS HA . 28015 1 64 . 1 . 1 18 18 LYS CA C 13 61.145 0.3 . 1 . . . . . 18 LYS CA . 28015 1 65 . 1 . 1 18 18 LYS N N 15 122.784 0.3 . 1 . . . . . 18 LYS N . 28015 1 66 . 1 . 1 19 19 SER H H 1 9.182 0.020 . 1 . . . . . 19 SER H . 28015 1 67 . 1 . 1 19 19 SER HA H 1 4.812 0.020 . 1 . . . . . 19 SER HA . 28015 1 68 . 1 . 1 19 19 SER C C 13 175.711 0.3 . 1 . . . . . 19 SER C . 28015 1 69 . 1 . 1 19 19 SER CA C 13 61.313 0.3 . 1 . . . . . 19 SER CA . 28015 1 70 . 1 . 1 19 19 SER N N 15 120.349 0.3 . 1 . . . . . 19 SER N . 28015 1 71 . 1 . 1 20 20 ALA H H 1 9.800 0.020 . 1 . . . . . 20 ALA H . 28015 1 72 . 1 . 1 20 20 ALA HA H 1 4.162 0.020 . 1 . . . . . 20 ALA HA . 28015 1 73 . 1 . 1 20 20 ALA HB1 H 1 1.397 0.020 . 1 . . . . . 20 ALA HB . 28015 1 74 . 1 . 1 20 20 ALA HB2 H 1 1.397 0.020 . 1 . . . . . 20 ALA HB . 28015 1 75 . 1 . 1 20 20 ALA HB3 H 1 1.397 0.020 . 1 . . . . . 20 ALA HB . 28015 1 76 . 1 . 1 20 20 ALA C C 13 182.306 0.3 . 1 . . . . . 20 ALA C . 28015 1 77 . 1 . 1 20 20 ALA CA C 13 54.406 0.3 . 1 . . . . . 20 ALA CA . 28015 1 78 . 1 . 1 20 20 ALA CB C 13 18.257 0.3 . 1 . . . . . 20 ALA CB . 28015 1 79 . 1 . 1 20 20 ALA N N 15 125.906 0.3 . 1 . . . . . 20 ALA N . 28015 1 80 . 1 . 1 21 21 LEU H H 1 8.967 0.020 . 1 . . . . . 21 LEU H . 28015 1 81 . 1 . 1 21 21 LEU HA H 1 3.913 0.020 . 1 . . . . . 21 LEU HA . 28015 1 82 . 1 . 1 21 21 LEU CA C 13 58.796 0.3 . 1 . . . . . 21 LEU CA . 28015 1 83 . 1 . 1 21 21 LEU CB C 13 43.500 0.3 . 1 . . . . . 21 LEU CB . 28015 1 84 . 1 . 1 21 21 LEU N N 15 120.312 0.3 . 1 . . . . . 21 LEU N . 28015 1 85 . 1 . 1 22 22 THR H H 1 7.690 0.020 . 1 . . . . . 22 THR H . 28015 1 86 . 1 . 1 22 22 THR HA H 1 4.396 0.020 . 1 . . . . . 22 THR HA . 28015 1 87 . 1 . 1 22 22 THR N N 15 117.253 0.3 . 1 . . . . . 22 THR N . 28015 1 88 . 1 . 1 23 23 ILE H H 1 9.305 0.020 . 1 . . . . . 23 ILE H . 28015 1 89 . 1 . 1 23 23 ILE HA H 1 4.045 0.020 . 1 . . . . . 23 ILE HA . 28015 1 90 . 1 . 1 23 23 ILE CA C 13 64.618 0.3 . 1 . . . . . 23 ILE CA . 28015 1 91 . 1 . 1 23 23 ILE CB C 13 36.522 0.3 . 1 . . . . . 23 ILE CB . 28015 1 92 . 1 . 1 23 23 ILE N N 15 121.330 0.3 . 1 . . . . . 23 ILE N . 28015 1 93 . 1 . 1 25 25 LEU H H 1 7.640 0.020 . 1 . . . . . 25 LEU H . 28015 1 94 . 1 . 1 25 25 LEU HA H 1 3.703 0.020 . 1 . . . . . 25 LEU HA . 28015 1 95 . 1 . 1 25 25 LEU HB2 H 1 1.662 0.020 . 1 . . . . . 25 LEU HB2 . 28015 1 96 . 1 . 1 25 25 LEU HB3 H 1 1.662 0.020 . 1 . . . . . 25 LEU HB3 . 28015 1 97 . 1 . 1 25 25 LEU HD11 H 1 0.896 0.020 . 1 . . . . . 25 LEU HD1 . 28015 1 98 . 1 . 1 25 25 LEU HD12 H 1 0.896 0.020 . 1 . . . . . 25 LEU HD1 . 28015 1 99 . 1 . 1 25 25 LEU HD13 H 1 0.896 0.020 . 1 . . . . . 25 LEU HD1 . 28015 1 100 . 1 . 1 25 25 LEU HD21 H 1 0.622 0.020 . 1 . . . . . 25 LEU HD2 . 28015 1 101 . 1 . 1 25 25 LEU HD22 H 1 0.622 0.020 . 1 . . . . . 25 LEU HD2 . 28015 1 102 . 1 . 1 25 25 LEU HD23 H 1 0.622 0.020 . 1 . . . . . 25 LEU HD2 . 28015 1 103 . 1 . 1 25 25 LEU C C 13 178.416 0.3 . 1 . . . . . 25 LEU C . 28015 1 104 . 1 . 1 25 25 LEU CA C 13 58.308 0.3 . 1 . . . . . 25 LEU CA . 28015 1 105 . 1 . 1 25 25 LEU CB C 13 40.639 0.3 . 1 . . . . . 25 LEU CB . 28015 1 106 . 1 . 1 25 25 LEU N N 15 120.706 0.3 . 1 . . . . . 25 LEU N . 28015 1 107 . 1 . 1 26 26 ILE H H 1 8.166 0.020 . 1 . . . . . 26 ILE H . 28015 1 108 . 1 . 1 26 26 ILE C C 13 177.622 0.3 . 1 . . . . . 26 ILE C . 28015 1 109 . 1 . 1 26 26 ILE CA C 13 62.179 0.3 . 1 . . . . . 26 ILE CA . 28015 1 110 . 1 . 1 26 26 ILE N N 15 113.894 0.3 . 1 . . . . . 26 ILE N . 28015 1 111 . 1 . 1 27 27 GLN H H 1 8.984 0.020 . 1 . . . . . 27 GLN H . 28015 1 112 . 1 . 1 27 27 GLN HA H 1 4.584 0.020 . 1 . . . . . 27 GLN HA . 28015 1 113 . 1 . 1 27 27 GLN HB2 H 1 2.217 0.020 . 2 . . . . . 27 GLN HB2 . 28015 1 114 . 1 . 1 27 27 GLN HB3 H 1 2.265 0.020 . 2 . . . . . 27 GLN HB3 . 28015 1 115 . 1 . 1 27 27 GLN C C 13 176.163 0.3 . 1 . . . . . 27 GLN C . 28015 1 116 . 1 . 1 27 27 GLN CA C 13 55.149 0.3 . 1 . . . . . 27 GLN CA . 28015 1 117 . 1 . 1 27 27 GLN N N 15 116.322 0.3 . 1 . . . . . 27 GLN N . 28015 1 118 . 1 . 1 28 28 ASN H H 1 8.071 0.020 . 1 . . . . . 28 ASN H . 28015 1 119 . 1 . 1 28 28 ASN C C 13 173.934 0.3 . 1 . . . . . 28 ASN C . 28015 1 120 . 1 . 1 28 28 ASN CA C 13 54.467 0.3 . 1 . . . . . 28 ASN CA . 28015 1 121 . 1 . 1 28 28 ASN CB C 13 37.23 0.3 . 1 . . . . . 28 ASN CB . 28015 1 122 . 1 . 1 28 28 ASN N N 15 116.864 0.3 . 1 . . . . . 28 ASN N . 28015 1 123 . 1 . 1 29 29 HIS H H 1 6.690 0.020 . 1 . . . . . 29 HIS H . 28015 1 124 . 1 . 1 29 29 HIS HA H 1 4.805 0.020 . 1 . . . . . 29 HIS HA . 28015 1 125 . 1 . 1 29 29 HIS CA C 13 54.711 0.3 . 1 . . . . . 29 HIS CA . 28015 1 126 . 1 . 1 29 29 HIS N N 15 112.320 0.3 . 1 . . . . . 29 HIS N . 28015 1 127 . 1 . 1 30 30 PHE H H 1 8.397 0.020 . 1 . . . . . 30 PHE H . 28015 1 128 . 1 . 1 30 30 PHE N N 15 122.726 0.3 . 1 . . . . . 30 PHE N . 28015 1 129 . 1 . 1 31 31 VAL H H 1 7.759 0.020 . 1 . . . . . 31 VAL H . 28015 1 130 . 1 . 1 31 31 VAL HA H 1 4.776 0.020 . 1 . . . . . 31 VAL HA . 28015 1 131 . 1 . 1 31 31 VAL N N 15 128.799 0.3 . 1 . . . . . 31 VAL N . 28015 1 132 . 1 . 1 34 34 TYR H H 1 8.884 0.020 . 1 . . . . . 34 TYR H . 28015 1 133 . 1 . 1 34 34 TYR HA H 1 4.820 0.020 . 1 . . . . . 34 TYR HA . 28015 1 134 . 1 . 1 34 34 TYR CA C 13 53.069 0.3 . 1 . . . . . 34 TYR CA . 28015 1 135 . 1 . 1 34 34 TYR N N 15 126.897 0.3 . 1 . . . . . 34 TYR N . 28015 1 136 . 1 . 1 37 37 THR H H 1 9.320 0.020 . 1 . . . . . 37 THR H . 28015 1 137 . 1 . 1 37 37 THR HA H 1 4.484 0.020 . 1 . . . . . 37 THR HA . 28015 1 138 . 1 . 1 37 37 THR N N 15 112.889 0.3 . 1 . . . . . 37 THR N . 28015 1 139 . 1 . 1 41 41 SER H H 1 8.194 0.020 . 1 . . . . . 41 SER H . 28015 1 140 . 1 . 1 41 41 SER C C 13 173.158 0.3 . 1 . . . . . 41 SER C . 28015 1 141 . 1 . 1 41 41 SER CA C 13 56.770 0.3 . 1 . . . . . 41 SER CA . 28015 1 142 . 1 . 1 41 41 SER N N 15 114.465 0.3 . 1 . . . . . 41 SER N . 28015 1 143 . 1 . 1 42 42 TYR H H 1 9.089 0.020 . 1 . . . . . 42 TYR H . 28015 1 144 . 1 . 1 42 42 TYR HA H 1 5.463 0.020 . 1 . . . . . 42 TYR HA . 28015 1 145 . 1 . 1 42 42 TYR C C 13 174.308 0.3 . 1 . . . . . 42 TYR C . 28015 1 146 . 1 . 1 42 42 TYR CA C 13 56.864 0.3 . 1 . . . . . 42 TYR CA . 28015 1 147 . 1 . 1 42 42 TYR CB C 13 44.064 0.3 . 1 . . . . . 42 TYR CB . 28015 1 148 . 1 . 1 42 42 TYR N N 15 121.436 0.3 . 1 . . . . . 42 TYR N . 28015 1 149 . 1 . 1 43 43 ARG H H 1 8.617 0.020 . 1 . . . . . 43 ARG H . 28015 1 150 . 1 . 1 43 43 ARG HA H 1 4.747 0.020 . 1 . . . . . 43 ARG HA . 28015 1 151 . 1 . 1 43 43 ARG C C 13 175.831 0.3 . 1 . . . . . 43 ARG C . 28015 1 152 . 1 . 1 43 43 ARG CA C 13 54.546 0.3 . 1 . . . . . 43 ARG CA . 28015 1 153 . 1 . 1 43 43 ARG N N 15 120.583 0.3 . 1 . . . . . 43 ARG N . 28015 1 154 . 1 . 1 44 44 LYS H H 1 8.710 0.020 . 1 . . . . . 44 LYS H . 28015 1 155 . 1 . 1 44 44 LYS HA H 1 4.76 0.020 . 1 . . . . . 44 LYS HA . 28015 1 156 . 1 . 1 44 44 LYS C C 13 173.684 0.3 . 1 . . . . . 44 LYS C . 28015 1 157 . 1 . 1 44 44 LYS CA C 13 55.548 0.3 . 1 . . . . . 44 LYS CA . 28015 1 158 . 1 . 1 44 44 LYS CB C 13 37.902 0.3 . 1 . . . . . 44 LYS CB . 28015 1 159 . 1 . 1 44 44 LYS N N 15 122.697 0.3 . 1 . . . . . 44 LYS N . 28015 1 160 . 1 . 1 45 45 GLN H H 1 8.914 0.020 . 1 . . . . . 45 GLN H . 28015 1 161 . 1 . 1 45 45 GLN HA H 1 4.513 0.020 . 1 . . . . . 45 GLN HA . 28015 1 162 . 1 . 1 45 45 GLN C C 13 175.274 0.3 . 1 . . . . . 45 GLN C . 28015 1 163 . 1 . 1 45 45 GLN CA C 13 55.392 0.3 . 1 . . . . . 45 GLN CA . 28015 1 164 . 1 . 1 45 45 GLN CB C 13 30.006 0.3 . 1 . . . . . 45 GLN CB . 28015 1 165 . 1 . 1 45 45 GLN N N 15 129.218 0.3 . 1 . . . . . 45 GLN N . 28015 1 166 . 1 . 1 46 46 VAL H H 1 9.070 0.020 . 1 . . . . . 46 VAL H . 28015 1 167 . 1 . 1 46 46 VAL HA H 1 5.361 0.020 . 1 . . . . . 46 VAL HA . 28015 1 168 . 1 . 1 46 46 VAL C C 13 173.107 0.3 . 1 . . . . . 46 VAL C . 28015 1 169 . 1 . 1 46 46 VAL CA C 13 59.676 0.3 . 1 . . . . . 46 VAL CA . 28015 1 170 . 1 . 1 46 46 VAL CB C 13 36.166 0.3 . 1 . . . . . 46 VAL CB . 28015 1 171 . 1 . 1 46 46 VAL N N 15 121.688 0.3 . 1 . . . . . 46 VAL N . 28015 1 172 . 1 . 1 47 47 VAL H H 1 8.167 0.020 . 1 . . . . . 47 VAL H . 28015 1 173 . 1 . 1 47 47 VAL HA H 1 4.732 0.020 . 1 . . . . . 47 VAL HA . 28015 1 174 . 1 . 1 47 47 VAL C C 13 175.718 0.3 . 1 . . . . . 47 VAL C . 28015 1 175 . 1 . 1 47 47 VAL CA C 13 61.655 0.3 . 1 . . . . . 47 VAL CA . 28015 1 176 . 1 . 1 47 47 VAL CB C 13 32.172 0.3 . 1 . . . . . 47 VAL CB . 28015 1 177 . 1 . 1 47 47 VAL N N 15 122.370 0.3 . 1 . . . . . 47 VAL N . 28015 1 178 . 1 . 1 48 48 ILE H H 1 8.367 0.020 . 1 . . . . . 48 ILE H . 28015 1 179 . 1 . 1 48 48 ILE HA H 1 4.630 0.020 . 1 . . . . . 48 ILE HA . 28015 1 180 . 1 . 1 48 48 ILE CA C 13 60.289 0.3 . 1 . . . . . 48 ILE CA . 28015 1 181 . 1 . 1 48 48 ILE CB C 13 39.787 0.3 . 1 . . . . . 48 ILE CB . 28015 1 182 . 1 . 1 48 48 ILE N N 15 125.964 0.3 . 1 . . . . . 48 ILE N . 28015 1 183 . 1 . 1 49 49 ASP H H 1 9.562 0.020 . 1 . . . . . 49 ASP H . 28015 1 184 . 1 . 1 49 49 ASP HA H 1 4.776 0.020 . 1 . . . . . 49 ASP HA . 28015 1 185 . 1 . 1 49 49 ASP C C 13 176.230 0.3 . 1 . . . . . 49 ASP C . 28015 1 186 . 1 . 1 49 49 ASP N N 15 130.271 0.3 . 1 . . . . . 49 ASP N . 28015 1 187 . 1 . 1 50 50 GLY H H 1 8.328 0.020 . 1 . . . . . 50 GLY H . 28015 1 188 . 1 . 1 50 50 GLY HA2 H 1 4.163 0.020 . 2 . . . . . 50 GLY HA2 . 28015 1 189 . 1 . 1 50 50 GLY HA3 H 1 3.431 0.020 . 2 . . . . . 50 GLY HA3 . 28015 1 190 . 1 . 1 50 50 GLY C C 13 173.180 0.3 . 1 . . . . . 50 GLY C . 28015 1 191 . 1 . 1 50 50 GLY CA C 13 45.276 0.3 . 1 . . . . . 50 GLY CA . 28015 1 192 . 1 . 1 50 50 GLY N N 15 103.465 0.3 . 1 . . . . . 50 GLY N . 28015 1 193 . 1 . 1 51 51 GLU H H 1 7.731 0.020 . 1 . . . . . 51 GLU H . 28015 1 194 . 1 . 1 51 51 GLU HA H 1 4.613 0.020 . 1 . . . . . 51 GLU HA . 28015 1 195 . 1 . 1 51 51 GLU HB2 H 1 1.800 0.020 . 2 . . . . . 51 GLU HB2 . 28015 1 196 . 1 . 1 51 51 GLU HB3 H 1 2.034 0.020 . 2 . . . . . 51 GLU HB3 . 28015 1 197 . 1 . 1 51 51 GLU C C 13 175.611 0.3 . 1 . . . . . 51 GLU C . 28015 1 198 . 1 . 1 51 51 GLU CA C 13 54.640 0.3 . 1 . . . . . 51 GLU CA . 28015 1 199 . 1 . 1 51 51 GLU CB C 13 31.720 0.3 . 1 . . . . . 51 GLU CB . 28015 1 200 . 1 . 1 51 51 GLU N N 15 122.616 0.3 . 1 . . . . . 51 GLU N . 28015 1 201 . 1 . 1 52 52 THR H H 1 9.065 0.020 . 1 . . . . . 52 THR H . 28015 1 202 . 1 . 1 52 52 THR HA H 1 4.659 0.020 . 1 . . . . . 52 THR HA . 28015 1 203 . 1 . 1 52 52 THR C C 13 173.611 0.3 . 1 . . . . . 52 THR C . 28015 1 204 . 1 . 1 52 52 THR CA C 13 63.878 0.3 . 1 . . . . . 52 THR CA . 28015 1 205 . 1 . 1 52 52 THR CB C 13 68.062 0.3 . 1 . . . . . 52 THR CB . 28015 1 206 . 1 . 1 52 52 THR N N 15 125.578 0.3 . 1 . . . . . 52 THR N . 28015 1 207 . 1 . 1 53 53 CYS H H 1 9.394 0.020 . 1 . . . . . 53 CYS H . 28015 1 208 . 1 . 1 53 53 CYS HA H 1 4.586 0.020 . 1 . . . . . 53 CYS HA . 28015 1 209 . 1 . 1 53 53 CYS C C 13 171.506 0.3 . 1 . . . . . 53 CYS C . 28015 1 210 . 1 . 1 53 53 CYS CA C 13 56.670 0.3 . 1 . . . . . 53 CYS CA . 28015 1 211 . 1 . 1 53 53 CYS CB C 13 31.135 0.3 . 1 . . . . . 53 CYS CB . 28015 1 212 . 1 . 1 53 53 CYS N N 15 125.187 0.3 . 1 . . . . . 53 CYS N . 28015 1 213 . 1 . 1 54 54 LEU H H 1 8.855 0.020 . 1 . . . . . 54 LEU H . 28015 1 214 . 1 . 1 54 54 LEU HA H 1 5.171 0.020 . 1 . . . . . 54 LEU HA . 28015 1 215 . 1 . 1 54 54 LEU C C 13 175.027 0.3 . 1 . . . . . 54 LEU C . 28015 1 216 . 1 . 1 54 54 LEU CA C 13 53.305 0.3 . 1 . . . . . 54 LEU CA . 28015 1 217 . 1 . 1 54 54 LEU CB C 13 43.778 0.3 . 1 . . . . . 54 LEU CB . 28015 1 218 . 1 . 1 54 54 LEU N N 15 122.848 0.3 . 1 . . . . . 54 LEU N . 28015 1 219 . 1 . 1 55 55 LEU H H 1 9.174 0.020 . 1 . . . . . 55 LEU H . 28015 1 220 . 1 . 1 55 55 LEU HA H 1 4.908 0.020 . 1 . . . . . 55 LEU HA . 28015 1 221 . 1 . 1 55 55 LEU CA C 13 53.729 0.3 . 1 . . . . . 55 LEU CA . 28015 1 222 . 1 . 1 55 55 LEU CB C 13 41.590 0.3 . 1 . . . . . 55 LEU CB . 28015 1 223 . 1 . 1 55 55 LEU N N 15 123.790 0.3 . 1 . . . . . 55 LEU N . 28015 1 224 . 1 . 1 76 76 THR H H 1 7.650 0.020 . 1 . . . . . 76 THR H . 28015 1 225 . 1 . 1 76 76 THR HA H 1 4.189 0.020 . 1 . . . . . 76 THR HA . 28015 1 226 . 1 . 1 76 76 THR C C 13 176.074 0.3 . 1 . . . . . 76 THR C . 28015 1 227 . 1 . 1 76 76 THR CA C 13 63.116 0.3 . 1 . . . . . 76 THR CA . 28015 1 228 . 1 . 1 76 76 THR CB C 13 69.547 0.3 . 1 . . . . . 76 THR CB . 28015 1 229 . 1 . 1 76 76 THR N N 15 108.459 0.3 . 1 . . . . . 76 THR N . 28015 1 230 . 1 . 1 77 77 GLY H H 1 7.880 0.020 . 1 . . . . . 77 GLY H . 28015 1 231 . 1 . 1 77 77 GLY HA2 H 1 3.560 0.020 . 2 . . . . . 77 GLY HA2 . 28015 1 232 . 1 . 1 77 77 GLY HA3 H 1 3.195 0.020 . 2 . . . . . 77 GLY HA3 . 28015 1 233 . 1 . 1 77 77 GLY C C 13 172.367 0.3 . 1 . . . . . 77 GLY C . 28015 1 234 . 1 . 1 77 77 GLY CA C 13 46.620 0.3 . 1 . . . . . 77 GLY CA . 28015 1 235 . 1 . 1 77 77 GLY N N 15 107.975 0.3 . 1 . . . . . 77 GLY N . 28015 1 236 . 1 . 1 78 78 GLU H H 1 8.613 0.020 . 1 . . . . . 78 GLU H . 28015 1 237 . 1 . 1 78 78 GLU HA H 1 4.455 0.020 . 1 . . . . . 78 GLU HA . 28015 1 238 . 1 . 1 78 78 GLU C C 13 176.681 0.3 . 1 . . . . . 78 GLU C . 28015 1 239 . 1 . 1 78 78 GLU CA C 13 56.767 0.3 . 1 . . . . . 78 GLU CA . 28015 1 240 . 1 . 1 78 78 GLU N N 15 120.609 0.3 . 1 . . . . . 78 GLU N . 28015 1 241 . 1 . 1 79 79 GLY H H 1 7.225 0.020 . 1 . . . . . 79 GLY H . 28015 1 242 . 1 . 1 79 79 GLY HA2 H 1 3.138 0.020 . 1 . . . . . 79 GLY HA2 . 28015 1 243 . 1 . 1 79 79 GLY HA3 H 1 3.138 0.020 . 1 . . . . . 79 GLY HA3 . 28015 1 244 . 1 . 1 79 79 GLY C C 13 170.838 0.3 . 1 . . . . . 79 GLY C . 28015 1 245 . 1 . 1 79 79 GLY CA C 13 45.410 0.3 . 1 . . . . . 79 GLY CA . 28015 1 246 . 1 . 1 79 79 GLY N N 15 101.098 0.3 . 1 . . . . . 79 GLY N . 28015 1 247 . 1 . 1 80 80 PHE H H 1 8.171 0.020 . 1 . . . . . 80 PHE H . 28015 1 248 . 1 . 1 80 80 PHE HA H 1 4.864 0.020 . 1 . . . . . 80 PHE HA . 28015 1 249 . 1 . 1 80 80 PHE C C 13 173.639 0.3 . 1 . . . . . 80 PHE C . 28015 1 250 . 1 . 1 80 80 PHE CA C 13 56.969 0.3 . 1 . . . . . 80 PHE CA . 28015 1 251 . 1 . 1 80 80 PHE CB C 13 42.585 0.3 . 1 . . . . . 80 PHE CB . 28015 1 252 . 1 . 1 80 80 PHE N N 15 120.993 0.3 . 1 . . . . . 80 PHE N . 28015 1 253 . 1 . 1 81 81 LEU H H 1 9.289 0.020 . 1 . . . . . 81 LEU H . 28015 1 254 . 1 . 1 81 81 LEU HA H 1 5.434 0.020 . 1 . . . . . 81 LEU HA . 28015 1 255 . 1 . 1 81 81 LEU C C 13 174.668 0.3 . 1 . . . . . 81 LEU C . 28015 1 256 . 1 . 1 81 81 LEU CA C 13 53.795 0.3 . 1 . . . . . 81 LEU CA . 28015 1 257 . 1 . 1 81 81 LEU CB C 13 43.123 0.3 . 1 . . . . . 81 LEU CB . 28015 1 258 . 1 . 1 81 81 LEU N N 15 127.820 0.3 . 1 . . . . . 81 LEU N . 28015 1 259 . 1 . 1 82 82 CYS H H 1 8.801 0.020 . 1 . . . . . 82 CYS H . 28015 1 260 . 1 . 1 82 82 CYS HA H 1 4.659 0.020 . 1 . . . . . 82 CYS HA . 28015 1 261 . 1 . 1 82 82 CYS C C 13 172.872 0.3 . 1 . . . . . 82 CYS C . 28015 1 262 . 1 . 1 82 82 CYS CA C 13 57.757 0.3 . 1 . . . . . 82 CYS CA . 28015 1 263 . 1 . 1 82 82 CYS CB C 13 27.626 0.3 . 1 . . . . . 82 CYS CB . 28015 1 264 . 1 . 1 82 82 CYS N N 15 125.033 0.3 . 1 . . . . . 82 CYS N . 28015 1 265 . 1 . 1 83 83 VAL H H 1 9.096 0.020 . 1 . . . . . 83 VAL H . 28015 1 266 . 1 . 1 83 83 VAL HA H 1 4.732 0.020 . 1 . . . . . 83 VAL HA . 28015 1 267 . 1 . 1 83 83 VAL C C 13 175.011 0.3 . 1 . . . . . 83 VAL C . 28015 1 268 . 1 . 1 83 83 VAL CA C 13 61.372 0.3 . 1 . . . . . 83 VAL CA . 28015 1 269 . 1 . 1 83 83 VAL CB C 13 33.391 0.3 . 1 . . . . . 83 VAL CB . 28015 1 270 . 1 . 1 83 83 VAL N N 15 126.136 0.3 . 1 . . . . . 83 VAL N . 28015 1 271 . 1 . 1 84 84 PHE H H 1 9.310 0.020 . 1 . . . . . 84 PHE H . 28015 1 272 . 1 . 1 84 84 PHE HA H 1 4.937 0.020 . 1 . . . . . 84 PHE HA . 28015 1 273 . 1 . 1 84 84 PHE C C 13 171.257 0.3 . 1 . . . . . 84 PHE C . 28015 1 274 . 1 . 1 84 84 PHE CA C 13 55.235 0.3 . 1 . . . . . 84 PHE CA . 28015 1 275 . 1 . 1 84 84 PHE CB C 13 40.566 0.3 . 1 . . . . . 84 PHE CB . 28015 1 276 . 1 . 1 84 84 PHE N N 15 123.707 0.3 . 1 . . . . . 84 PHE N . 28015 1 277 . 1 . 1 85 85 ALA H H 1 8.765 0.020 . 1 . . . . . 85 ALA H . 28015 1 278 . 1 . 1 85 85 ALA HA H 1 3.987 0.020 . 1 . . . . . 85 ALA HA . 28015 1 279 . 1 . 1 85 85 ALA C C 13 179.302 0.3 . 1 . . . . . 85 ALA C . 28015 1 280 . 1 . 1 85 85 ALA CA C 13 49.786 0.3 . 1 . . . . . 85 ALA CA . 28015 1 281 . 1 . 1 85 85 ALA CB C 13 21.528 0.3 . 1 . . . . . 85 ALA CB . 28015 1 282 . 1 . 1 85 85 ALA N N 15 121.425 0.3 . 1 . . . . . 85 ALA N . 28015 1 283 . 1 . 1 86 86 ILE H H 1 8.558 0.020 . 1 . . . . . 86 ILE H . 28015 1 284 . 1 . 1 86 86 ILE HA H 1 5.054 0.020 . 1 . . . . . 86 ILE HA . 28015 1 285 . 1 . 1 86 86 ILE C C 13 174.122 0.3 . 1 . . . . . 86 ILE C . 28015 1 286 . 1 . 1 86 86 ILE CA C 13 63.227 0.3 . 1 . . . . . 86 ILE CA . 28015 1 287 . 1 . 1 86 86 ILE N N 15 113.573 0.3 . 1 . . . . . 86 ILE N . 28015 1 288 . 1 . 1 87 87 ASN H H 1 7.921 0.020 . 1 . . . . . 87 ASN H . 28015 1 289 . 1 . 1 87 87 ASN HA H 1 3.972 0.020 . 1 . . . . . 87 ASN HA . 28015 1 290 . 1 . 1 87 87 ASN C C 13 174.703 0.3 . 1 . . . . . 87 ASN C . 28015 1 291 . 1 . 1 87 87 ASN CA C 13 52.072 0.3 . 1 . . . . . 87 ASN CA . 28015 1 292 . 1 . 1 87 87 ASN CB C 13 38.109 0.3 . 1 . . . . . 87 ASN CB . 28015 1 293 . 1 . 1 87 87 ASN N N 15 116.986 0.3 . 1 . . . . . 87 ASN N . 28015 1 294 . 1 . 1 88 88 ASN H H 1 7.880 0.020 . 1 . . . . . 88 ASN H . 28015 1 295 . 1 . 1 88 88 ASN HA H 1 5.039 0.020 . 1 . . . . . 88 ASN HA . 28015 1 296 . 1 . 1 88 88 ASN CA C 13 51.906 0.3 . 1 . . . . . 88 ASN CA . 28015 1 297 . 1 . 1 88 88 ASN CB C 13 39.274 0.3 . 1 . . . . . 88 ASN CB . 28015 1 298 . 1 . 1 88 88 ASN N N 15 119.062 0.3 . 1 . . . . . 88 ASN N . 28015 1 299 . 1 . 1 90 90 LYS H H 1 8.476 0.020 . 1 . . . . . 90 LYS H . 28015 1 300 . 1 . 1 90 90 LYS HA H 1 4.177 0.020 . 1 . . . . . 90 LYS HA . 28015 1 301 . 1 . 1 90 90 LYS C C 13 178.163 0.3 . 1 . . . . . 90 LYS C . 28015 1 302 . 1 . 1 90 90 LYS CA C 13 59.509 0.3 . 1 . . . . . 90 LYS CA . 28015 1 303 . 1 . 1 90 90 LYS CB C 13 31.308 0.3 . 1 . . . . . 90 LYS CB . 28015 1 304 . 1 . 1 90 90 LYS N N 15 124.117 0.3 . 1 . . . . . 90 LYS N . 28015 1 305 . 1 . 1 91 91 SER H H 1 7.989 0.020 . 1 . . . . . 91 SER H . 28015 1 306 . 1 . 1 91 91 SER HA H 1 4.250 0.020 . 1 . . . . . 91 SER HA . 28015 1 307 . 1 . 1 91 91 SER C C 13 175.942 0.3 . 1 . . . . . 91 SER C . 28015 1 308 . 1 . 1 91 91 SER CA C 13 61.667 0.3 . 1 . . . . . 91 SER CA . 28015 1 309 . 1 . 1 91 91 SER CB C 13 63.534 0.3 . 1 . . . . . 91 SER CB . 28015 1 310 . 1 . 1 91 91 SER N N 15 114.539 0.3 . 1 . . . . . 91 SER N . 28015 1 311 . 1 . 1 92 92 PHE H H 1 7.474 0.020 . 1 . . . . . 92 PHE H . 28015 1 312 . 1 . 1 92 92 PHE HA H 1 4.074 0.020 . 1 . . . . . 92 PHE HA . 28015 1 313 . 1 . 1 92 92 PHE C C 13 177.259 0.3 . 1 . . . . . 92 PHE C . 28015 1 314 . 1 . 1 92 92 PHE CA C 13 59.901 0.3 . 1 . . . . . 92 PHE CA . 28015 1 315 . 1 . 1 92 92 PHE N N 15 124.981 0.3 . 1 . . . . . 92 PHE N . 28015 1 316 . 1 . 1 93 93 GLU H H 1 8.357 0.020 . 1 . . . . . 93 GLU H . 28015 1 317 . 1 . 1 93 93 GLU HA H 1 3.767 0.020 . 1 . . . . . 93 GLU HA . 28015 1 318 . 1 . 1 93 93 GLU C C 13 179.727 0.3 . 1 . . . . . 93 GLU C . 28015 1 319 . 1 . 1 93 93 GLU CA C 13 59.073 0.3 . 1 . . . . . 93 GLU CA . 28015 1 320 . 1 . 1 93 93 GLU CB C 13 29.133 0.3 . 1 . . . . . 93 GLU CB . 28015 1 321 . 1 . 1 93 93 GLU N N 15 121.538 0.3 . 1 . . . . . 93 GLU N . 28015 1 322 . 1 . 1 94 94 ASP H H 1 8.631 0.020 . 1 . . . . . 94 ASP H . 28015 1 323 . 1 . 1 94 94 ASP HA H 1 4.586 0.020 . 1 . . . . . 94 ASP HA . 28015 1 324 . 1 . 1 94 94 ASP C C 13 178.087 0.3 . 1 . . . . . 94 ASP C . 28015 1 325 . 1 . 1 94 94 ASP CA C 13 56.427 0.3 . 1 . . . . . 94 ASP CA . 28015 1 326 . 1 . 1 94 94 ASP CB C 13 41.144 0.3 . 1 . . . . . 94 ASP CB . 28015 1 327 . 1 . 1 94 94 ASP N N 15 117.353 0.3 . 1 . . . . . 94 ASP N . 28015 1 328 . 1 . 1 95 95 ILE H H 1 7.579 0.020 . 1 . . . . . 95 ILE H . 28015 1 329 . 1 . 1 95 95 ILE HA H 1 3.987 0.020 . 1 . . . . . 95 ILE HA . 28015 1 330 . 1 . 1 95 95 ILE C C 13 177.380 0.3 . 1 . . . . . 95 ILE C . 28015 1 331 . 1 . 1 95 95 ILE CA C 13 62.141 0.3 . 1 . . . . . 95 ILE CA . 28015 1 332 . 1 . 1 95 95 ILE CB C 13 34.068 0.3 . 1 . . . . . 95 ILE CB . 28015 1 333 . 1 . 1 95 95 ILE N N 15 120.139 0.3 . 1 . . . . . 95 ILE N . 28015 1 334 . 1 . 1 96 96 HIS H H 1 7.652 0.020 . 1 . . . . . 96 HIS H . 28015 1 335 . 1 . 1 96 96 HIS HA H 1 4.776 0.020 . 1 . . . . . 96 HIS HA . 28015 1 336 . 1 . 1 96 96 HIS C C 13 177.122 0.3 . 1 . . . . . 96 HIS C . 28015 1 337 . 1 . 1 96 96 HIS CA C 13 59.885 0.3 . 1 . . . . . 96 HIS CA . 28015 1 338 . 1 . 1 96 96 HIS N N 15 117.124 0.3 . 1 . . . . . 96 HIS N . 28015 1 339 . 1 . 1 97 97 HIS H H 1 7.182 0.020 . 1 . . . . . 97 HIS H . 28015 1 340 . 1 . 1 97 97 HIS HA H 1 4.206 0.020 . 1 . . . . . 97 HIS HA . 28015 1 341 . 1 . 1 97 97 HIS C C 13 178.880 0.3 . 1 . . . . . 97 HIS C . 28015 1 342 . 1 . 1 97 97 HIS CA C 13 58.629 0.3 . 1 . . . . . 97 HIS CA . 28015 1 343 . 1 . 1 97 97 HIS CB C 13 29.304 0.3 . 1 . . . . . 97 HIS CB . 28015 1 344 . 1 . 1 97 97 HIS N N 15 116.548 0.3 . 1 . . . . . 97 HIS N . 28015 1 345 . 1 . 1 98 98 TYR H H 1 7.724 0.020 . 1 . . . . . 98 TYR H . 28015 1 346 . 1 . 1 98 98 TYR HA H 1 3.987 0.020 . 1 . . . . . 98 TYR HA . 28015 1 347 . 1 . 1 98 98 TYR CA C 13 63.299 0.3 . 1 . . . . . 98 TYR CA . 28015 1 348 . 1 . 1 98 98 TYR CB C 13 37.715 0.3 . 1 . . . . . 98 TYR CB . 28015 1 349 . 1 . 1 98 98 TYR N N 15 118.654 0.3 . 1 . . . . . 98 TYR N . 28015 1 350 . 1 . 1 99 99 ARG H H 1 8.454 0.020 . 1 . . . . . 99 ARG H . 28015 1 351 . 1 . 1 99 99 ARG HA H 1 3.987 0.020 . 1 . . . . . 99 ARG HA . 28015 1 352 . 1 . 1 99 99 ARG CA C 13 60.053 0.3 . 1 . . . . . 99 ARG CA . 28015 1 353 . 1 . 1 99 99 ARG CB C 13 29.608 0.3 . 1 . . . . . 99 ARG CB . 28015 1 354 . 1 . 1 99 99 ARG N N 15 118.002 0.3 . 1 . . . . . 99 ARG N . 28015 1 355 . 1 . 1 100 100 GLU H H 1 8.031 0.020 . 1 . . . . . 100 GLU H . 28015 1 356 . 1 . 1 100 100 GLU HA H 1 3.767 0.020 . 1 . . . . . 100 GLU HA . 28015 1 357 . 1 . 1 100 100 GLU CA C 13 58.988 0.3 . 1 . . . . . 100 GLU CA . 28015 1 358 . 1 . 1 100 100 GLU CB C 13 29.129 0.3 . 1 . . . . . 100 GLU CB . 28015 1 359 . 1 . 1 100 100 GLU N N 15 116.787 0.3 . 1 . . . . . 100 GLU N . 28015 1 360 . 1 . 1 101 101 GLN H H 1 7.832 0.020 . 1 . . . . . 101 GLN H . 28015 1 361 . 1 . 1 101 101 GLN HA H 1 3.855 0.020 . 1 . . . . . 101 GLN HA . 28015 1 362 . 1 . 1 101 101 GLN CA C 13 59.082 0.3 . 1 . . . . . 101 GLN CA . 28015 1 363 . 1 . 1 101 101 GLN N N 15 119.953 0.3 . 1 . . . . . 101 GLN N . 28015 1 364 . 1 . 1 102 102 ILE H H 1 8.051 0.020 . 1 . . . . . 102 ILE H . 28015 1 365 . 1 . 1 102 102 ILE CA C 13 65.847 0.3 . 1 . . . . . 102 ILE CA . 28015 1 366 . 1 . 1 102 102 ILE N N 15 120.056 0.3 . 1 . . . . . 102 ILE N . 28015 1 367 . 1 . 1 103 103 LYS H H 1 7.850 0.020 . 1 . . . . . 103 LYS H . 28015 1 368 . 1 . 1 103 103 LYS HA H 1 4.074 0.020 . 1 . . . . . 103 LYS HA . 28015 1 369 . 1 . 1 103 103 LYS C C 13 179.401 0.3 . 1 . . . . . 103 LYS C . 28015 1 370 . 1 . 1 103 103 LYS CA C 13 59.674 0.3 . 1 . . . . . 103 LYS CA . 28015 1 371 . 1 . 1 103 103 LYS CB C 13 32.565 0.3 . 1 . . . . . 103 LYS CB . 28015 1 372 . 1 . 1 103 103 LYS N N 15 117.030 0.3 . 1 . . . . . 103 LYS N . 28015 1 373 . 1 . 1 104 104 ARG H H 1 7.736 0.020 . 1 . . . . . 104 ARG H . 28015 1 374 . 1 . 1 104 104 ARG HA H 1 3.972 0.020 . 1 . . . . . 104 ARG HA . 28015 1 375 . 1 . 1 104 104 ARG CA C 13 59.040 0.3 . 1 . . . . . 104 ARG CA . 28015 1 376 . 1 . 1 104 104 ARG CB C 13 29.920 0.3 . 1 . . . . . 104 ARG CB . 28015 1 377 . 1 . 1 104 104 ARG N N 15 118.345 0.3 . 1 . . . . . 104 ARG N . 28015 1 378 . 1 . 1 106 106 LYS H H 1 8.175 0.020 . 1 . . . . . 106 LYS H . 28015 1 379 . 1 . 1 106 106 LYS C C 13 175.997 0.3 . 1 . . . . . 106 LYS C . 28015 1 380 . 1 . 1 106 106 LYS CA C 13 55.677 0.3 . 1 . . . . . 106 LYS CA . 28015 1 381 . 1 . 1 106 106 LYS N N 15 116.138 0.3 . 1 . . . . . 106 LYS N . 28015 1 382 . 1 . 1 107 107 ASP H H 1 7.962 0.020 . 1 . . . . . 107 ASP H . 28015 1 383 . 1 . 1 107 107 ASP HA H 1 4.279 0.020 . 1 . . . . . 107 ASP HA . 28015 1 384 . 1 . 1 107 107 ASP C C 13 174.667 0.3 . 1 . . . . . 107 ASP C . 28015 1 385 . 1 . 1 107 107 ASP CA C 13 54.535 0.3 . 1 . . . . . 107 ASP CA . 28015 1 386 . 1 . 1 107 107 ASP CB C 13 39.779 0.3 . 1 . . . . . 107 ASP CB . 28015 1 387 . 1 . 1 107 107 ASP N N 15 120.848 0.3 . 1 . . . . . 107 ASP N . 28015 1 388 . 1 . 1 108 108 SER H H 1 7.607 0.020 . 1 . . . . . 108 SER H . 28015 1 389 . 1 . 1 108 108 SER HA H 1 4.294 0.020 . 1 . . . . . 108 SER HA . 28015 1 390 . 1 . 1 108 108 SER C C 13 173.303 0.3 . 1 . . . . . 108 SER C . 28015 1 391 . 1 . 1 108 108 SER CA C 13 57.032 0.3 . 1 . . . . . 108 SER CA . 28015 1 392 . 1 . 1 108 108 SER CB C 13 65.139 0.3 . 1 . . . . . 108 SER CB . 28015 1 393 . 1 . 1 108 108 SER N N 15 109.305 0.3 . 1 . . . . . 108 SER N . 28015 1 394 . 1 . 1 109 109 GLU H H 1 8.463 0.020 . 1 . . . . . 109 GLU H . 28015 1 395 . 1 . 1 109 109 GLU HA H 1 4.776 0.020 . 1 . . . . . 109 GLU HA . 28015 1 396 . 1 . 1 109 109 GLU C C 13 176.164 0.3 . 1 . . . . . 109 GLU C . 28015 1 397 . 1 . 1 109 109 GLU CA C 13 56.489 0.3 . 1 . . . . . 109 GLU CA . 28015 1 398 . 1 . 1 109 109 GLU CB C 13 30.383 0.3 . 1 . . . . . 109 GLU CB . 28015 1 399 . 1 . 1 109 109 GLU N N 15 121.263 0.3 . 1 . . . . . 109 GLU N . 28015 1 400 . 1 . 1 110 110 ASP H H 1 8.418 0.020 . 1 . . . . . 110 ASP H . 28015 1 401 . 1 . 1 110 110 ASP HA H 1 4.235 0.020 . 1 . . . . . 110 ASP HA . 28015 1 402 . 1 . 1 110 110 ASP C C 13 174.211 0.3 . 1 . . . . . 110 ASP C . 28015 1 403 . 1 . 1 110 110 ASP CA C 13 53.113 0.3 . 1 . . . . . 110 ASP CA . 28015 1 404 . 1 . 1 110 110 ASP CB C 13 41.237 0.3 . 1 . . . . . 110 ASP CB . 28015 1 405 . 1 . 1 110 110 ASP N N 15 120.687 0.3 . 1 . . . . . 110 ASP N . 28015 1 406 . 1 . 1 111 111 VAL H H 1 7.618 0.020 . 1 . . . . . 111 VAL H . 28015 1 407 . 1 . 1 111 111 VAL HA H 1 4.835 0.020 . 1 . . . . . 111 VAL HA . 28015 1 408 . 1 . 1 111 111 VAL CA C 13 58.904 0.3 . 1 . . . . . 111 VAL CA . 28015 1 409 . 1 . 1 111 111 VAL CB C 13 34.885 0.3 . 1 . . . . . 111 VAL CB . 28015 1 410 . 1 . 1 111 111 VAL N N 15 121.818 0.3 . 1 . . . . . 111 VAL N . 28015 1 411 . 1 . 1 113 113 MET H H 1 8.346 0.020 . 1 . . . . . 113 MET H . 28015 1 412 . 1 . 1 113 113 MET HA H 1 4.440 0.020 . 1 . . . . . 113 MET HA . 28015 1 413 . 1 . 1 113 113 MET CA C 13 55.211 0.3 . 1 . . . . . 113 MET CA . 28015 1 414 . 1 . 1 113 113 MET CB C 13 37.838 0.3 . 1 . . . . . 113 MET CB . 28015 1 415 . 1 . 1 113 113 MET N N 15 123.167 0.3 . 1 . . . . . 113 MET N . 28015 1 416 . 1 . 1 114 114 VAL H H 1 8.109 0.020 . 1 . . . . . 114 VAL H . 28015 1 417 . 1 . 1 114 114 VAL CA C 13 61.176 0.3 . 1 . . . . . 114 VAL CA . 28015 1 418 . 1 . 1 114 114 VAL N N 15 118.462 0.3 . 1 . . . . . 114 VAL N . 28015 1 419 . 1 . 1 115 115 LEU H H 1 8.992 0.020 . 1 . . . . . 115 LEU H . 28015 1 420 . 1 . 1 115 115 LEU HA H 1 4.323 0.020 . 1 . . . . . 115 LEU HA . 28015 1 421 . 1 . 1 115 115 LEU C C 13 173.667 0.3 . 1 . . . . . 115 LEU C . 28015 1 422 . 1 . 1 115 115 LEU CA C 13 53.815 0.3 . 1 . . . . . 115 LEU CA . 28015 1 423 . 1 . 1 115 115 LEU CB C 13 44.180 0.3 . 1 . . . . . 115 LEU CB . 28015 1 424 . 1 . 1 115 115 LEU N N 15 129.056 0.3 . 1 . . . . . 115 LEU N . 28015 1 425 . 1 . 1 116 116 VAL H H 1 9.257 0.020 . 1 . . . . . 116 VAL H . 28015 1 426 . 1 . 1 116 116 VAL HA H 1 4.879 0.020 . 1 . . . . . 116 VAL HA . 28015 1 427 . 1 . 1 116 116 VAL C C 13 173.893 0.3 . 1 . . . . . 116 VAL C . 28015 1 428 . 1 . 1 116 116 VAL CA C 13 60.117 0.3 . 1 . . . . . 116 VAL CA . 28015 1 429 . 1 . 1 116 116 VAL CB C 13 34.785 0.3 . 1 . . . . . 116 VAL CB . 28015 1 430 . 1 . 1 116 116 VAL N N 15 128.188 0.3 . 1 . . . . . 116 VAL N . 28015 1 431 . 1 . 1 117 117 GLY H H 1 8.243 0.020 . 1 . . . . . 117 GLY H . 28015 1 432 . 1 . 1 117 117 GLY HA2 H 1 5.054 0.020 . 1 . . . . . 117 GLY HA2 . 28015 1 433 . 1 . 1 117 117 GLY HA3 H 1 5.054 0.020 . 1 . . . . . 117 GLY HA3 . 28015 1 434 . 1 . 1 117 117 GLY C C 13 171.016 0.3 . 1 . . . . . 117 GLY C . 28015 1 435 . 1 . 1 117 117 GLY CA C 13 45.814 0.3 . 1 . . . . . 117 GLY CA . 28015 1 436 . 1 . 1 117 117 GLY N N 15 113.417 0.3 . 1 . . . . . 117 GLY N . 28015 1 437 . 1 . 1 118 118 ASN H H 1 8.790 0.020 . 1 . . . . . 118 ASN H . 28015 1 438 . 1 . 1 118 118 ASN HA H 1 5.025 0.020 . 1 . . . . . 118 ASN HA . 28015 1 439 . 1 . 1 118 118 ASN C C 13 174.621 0.3 . 1 . . . . . 118 ASN C . 28015 1 440 . 1 . 1 118 118 ASN CA C 13 51.647 0.3 . 1 . . . . . 118 ASN CA . 28015 1 441 . 1 . 1 118 118 ASN CB C 13 40.943 0.3 . 1 . . . . . 118 ASN CB . 28015 1 442 . 1 . 1 118 118 ASN N N 15 121.476 0.3 . 1 . . . . . 118 ASN N . 28015 1 443 . 1 . 1 119 119 LYS H H 1 7.327 0.020 . 1 . . . . . 119 LYS H . 28015 1 444 . 1 . 1 119 119 LYS HA H 1 4.776 0.020 . 1 . . . . . 119 LYS HA . 28015 1 445 . 1 . 1 119 119 LYS C C 13 177.362 0.3 . 1 . . . . . 119 LYS C . 28015 1 446 . 1 . 1 119 119 LYS CA C 13 57.606 0.3 . 1 . . . . . 119 LYS CA . 28015 1 447 . 1 . 1 119 119 LYS N N 15 111.971 0.3 . 1 . . . . . 119 LYS N . 28015 1 448 . 1 . 1 120 120 CYS H H 1 8.625 0.020 . 1 . . . . . 120 CYS H . 28015 1 449 . 1 . 1 120 120 CYS HA H 1 4.221 0.020 . 1 . . . . . 120 CYS HA . 28015 1 450 . 1 . 1 120 120 CYS C C 13 173.320 0.3 . 1 . . . . . 120 CYS C . 28015 1 451 . 1 . 1 120 120 CYS CA C 13 61.384 0.3 . 1 . . . . . 120 CYS CA . 28015 1 452 . 1 . 1 120 120 CYS CB C 13 26.234 0.3 . 1 . . . . . 120 CYS CB . 28015 1 453 . 1 . 1 120 120 CYS N N 15 113.797 0.3 . 1 . . . . . 120 CYS N . 28015 1 454 . 1 . 1 121 121 ASP H H 1 8.607 0.020 . 1 . . . . . 121 ASP H . 28015 1 455 . 1 . 1 121 121 ASP HA H 1 3.928 0.020 . 1 . . . . . 121 ASP HA . 28015 1 456 . 1 . 1 121 121 ASP C C 13 175.632 0.3 . 1 . . . . . 121 ASP C . 28015 1 457 . 1 . 1 121 121 ASP CA C 13 53.925 0.3 . 1 . . . . . 121 ASP CA . 28015 1 458 . 1 . 1 121 121 ASP CB C 13 41.346 0.3 . 1 . . . . . 121 ASP CB . 28015 1 459 . 1 . 1 121 121 ASP N N 15 116.541 0.3 . 1 . . . . . 121 ASP N . 28015 1 460 . 1 . 1 122 122 LEU H H 1 7.821 0.020 . 1 . . . . . 122 LEU H . 28015 1 461 . 1 . 1 122 122 LEU HA H 1 4.440 0.020 . 1 . . . . . 122 LEU HA . 28015 1 462 . 1 . 1 122 122 LEU CA C 13 53.103 0.3 . 1 . . . . . 122 LEU CA . 28015 1 463 . 1 . 1 122 122 LEU CB C 13 41.523 0.3 . 1 . . . . . 122 LEU CB . 28015 1 464 . 1 . 1 122 122 LEU N N 15 121.389 0.3 . 1 . . . . . 122 LEU N . 28015 1 465 . 1 . 1 124 124 SER H H 1 7.307 0.020 . 1 . . . . . 124 SER H . 28015 1 466 . 1 . 1 124 124 SER HA H 1 3.826 0.020 . 1 . . . . . 124 SER HA . 28015 1 467 . 1 . 1 124 124 SER C C 13 172.740 0.3 . 1 . . . . . 124 SER C . 28015 1 468 . 1 . 1 124 124 SER CA C 13 56.425 0.3 . 1 . . . . . 124 SER CA . 28015 1 469 . 1 . 1 124 124 SER CB C 13 62.501 0.3 . 1 . . . . . 124 SER CB . 28015 1 470 . 1 . 1 124 124 SER N N 15 113.223 0.3 . 1 . . . . . 124 SER N . 28015 1 471 . 1 . 1 125 125 ARG H H 1 7.848 0.020 . 1 . . . . . 125 ARG H . 28015 1 472 . 1 . 1 125 125 ARG HA H 1 4.513 0.020 . 1 . . . . . 125 ARG HA . 28015 1 473 . 1 . 1 125 125 ARG C C 13 176.111 0.3 . 1 . . . . . 125 ARG C . 28015 1 474 . 1 . 1 125 125 ARG CA C 13 55.999 0.3 . 1 . . . . . 125 ARG CA . 28015 1 475 . 1 . 1 125 125 ARG CB C 13 32.497 0.3 . 1 . . . . . 125 ARG CB . 28015 1 476 . 1 . 1 125 125 ARG N N 15 120.220 0.3 . 1 . . . . . 125 ARG N . 28015 1 477 . 1 . 1 126 126 THR H H 1 9.130 0.020 . 1 . . . . . 126 THR H . 28015 1 478 . 1 . 1 126 126 THR HA H 1 4.996 0.020 . 1 . . . . . 126 THR HA . 28015 1 479 . 1 . 1 126 126 THR C C 13 174.456 0.3 . 1 . . . . . 126 THR C . 28015 1 480 . 1 . 1 126 126 THR CA C 13 61.898 0.3 . 1 . . . . . 126 THR CA . 28015 1 481 . 1 . 1 126 126 THR CB C 13 69.029 0.3 . 1 . . . . . 126 THR CB . 28015 1 482 . 1 . 1 126 126 THR N N 15 114.710 0.3 . 1 . . . . . 126 THR N . 28015 1 483 . 1 . 1 127 127 VAL H H 1 7.605 0.020 . 1 . . . . . 127 VAL H . 28015 1 484 . 1 . 1 127 127 VAL HA H 1 4.045 0.020 . 1 . . . . . 127 VAL HA . 28015 1 485 . 1 . 1 127 127 VAL C C 13 175.178 0.3 . 1 . . . . . 127 VAL C . 28015 1 486 . 1 . 1 127 127 VAL CA C 13 61.403 0.3 . 1 . . . . . 127 VAL CA . 28015 1 487 . 1 . 1 127 127 VAL CB C 13 33.088 0.3 . 1 . . . . . 127 VAL CB . 28015 1 488 . 1 . 1 127 127 VAL N N 15 124.242 0.3 . 1 . . . . . 127 VAL N . 28015 1 489 . 1 . 1 128 128 ASP H H 1 8.626 0.020 . 1 . . . . . 128 ASP H . 28015 1 490 . 1 . 1 128 128 ASP HA H 1 3.972 0.020 . 1 . . . . . 128 ASP HA . 28015 1 491 . 1 . 1 128 128 ASP C C 13 176.598 0.3 . 1 . . . . . 128 ASP C . 28015 1 492 . 1 . 1 128 128 ASP CA C 13 54.188 0.3 . 1 . . . . . 128 ASP CA . 28015 1 493 . 1 . 1 128 128 ASP CB C 13 42.130 0.3 . 1 . . . . . 128 ASP CB . 28015 1 494 . 1 . 1 128 128 ASP N N 15 128.295 0.3 . 1 . . . . . 128 ASP N . 28015 1 495 . 1 . 1 129 129 THR H H 1 8.766 0.020 . 1 . . . . . 129 THR H . 28015 1 496 . 1 . 1 129 129 THR HA H 1 4.542 0.020 . 1 . . . . . 129 THR HA . 28015 1 497 . 1 . 1 129 129 THR C C 13 175.775 0.3 . 1 . . . . . 129 THR C . 28015 1 498 . 1 . 1 129 129 THR CA C 13 67.386 0.3 . 1 . . . . . 129 THR CA . 28015 1 499 . 1 . 1 129 129 THR CB C 13 69.176 0.3 . 1 . . . . . 129 THR CB . 28015 1 500 . 1 . 1 129 129 THR N N 15 121.475 0.3 . 1 . . . . . 129 THR N . 28015 1 501 . 1 . 1 130 130 LYS H H 1 8.435 0.020 . 1 . . . . . 130 LYS H . 28015 1 502 . 1 . 1 130 130 LYS HA H 1 3.987 0.020 . 1 . . . . . 130 LYS HA . 28015 1 503 . 1 . 1 130 130 LYS C C 13 178.299 0.3 . 1 . . . . . 130 LYS C . 28015 1 504 . 1 . 1 130 130 LYS CA C 13 59.401 0.3 . 1 . . . . . 130 LYS CA . 28015 1 505 . 1 . 1 130 130 LYS CB C 13 32.007 0.3 . 1 . . . . . 130 LYS CB . 28015 1 506 . 1 . 1 130 130 LYS N N 15 120.268 0.3 . 1 . . . . . 130 LYS N . 28015 1 507 . 1 . 1 131 131 GLN H H 1 7.345 0.020 . 1 . . . . . 131 GLN H . 28015 1 508 . 1 . 1 131 131 GLN HA H 1 4.016 0.020 . 1 . . . . . 131 GLN HA . 28015 1 509 . 1 . 1 131 131 GLN C C 13 179.313 0.3 . 1 . . . . . 131 GLN C . 28015 1 510 . 1 . 1 131 131 GLN CA C 13 58.614 0.3 . 1 . . . . . 131 GLN CA . 28015 1 511 . 1 . 1 131 131 GLN CB C 13 28.699 0.3 . 1 . . . . . 131 GLN CB . 28015 1 512 . 1 . 1 131 131 GLN N N 15 117.506 0.3 . 1 . . . . . 131 GLN N . 28015 1 513 . 1 . 1 132 132 ALA H H 1 7.123 0.020 . 1 . . . . . 132 ALA H . 28015 1 514 . 1 . 1 132 132 ALA HA H 1 3.899 0.020 . 1 . . . . . 132 ALA HA . 28015 1 515 . 1 . 1 132 132 ALA C C 13 178.069 0.3 . 1 . . . . . 132 ALA C . 28015 1 516 . 1 . 1 132 132 ALA CA C 13 54.875 0.3 . 1 . . . . . 132 ALA CA . 28015 1 517 . 1 . 1 132 132 ALA CB C 13 18.795 0.3 . 1 . . . . . 132 ALA CB . 28015 1 518 . 1 . 1 132 132 ALA N N 15 122.457 0.3 . 1 . . . . . 132 ALA N . 28015 1 519 . 1 . 1 133 133 GLN H H 1 8.458 0.020 . 1 . . . . . 133 GLN H . 28015 1 520 . 1 . 1 133 133 GLN HA H 1 3.709 0.020 . 1 . . . . . 133 GLN HA . 28015 1 521 . 1 . 1 133 133 GLN C C 13 179.510 0.3 . 1 . . . . . 133 GLN C . 28015 1 522 . 1 . 1 133 133 GLN CA C 13 58.960 0.3 . 1 . . . . . 133 GLN CA . 28015 1 523 . 1 . 1 133 133 GLN CB C 13 28.580 0.3 . 1 . . . . . 133 GLN CB . 28015 1 524 . 1 . 1 133 133 GLN N N 15 117.977 0.3 . 1 . . . . . 133 GLN N . 28015 1 525 . 1 . 1 134 134 ASP H H 1 8.532 0.020 . 1 . . . . . 134 ASP H . 28015 1 526 . 1 . 1 134 134 ASP HA H 1 4.323 0.020 . 1 . . . . . 134 ASP HA . 28015 1 527 . 1 . 1 134 134 ASP C C 13 178.954 0.3 . 1 . . . . . 134 ASP C . 28015 1 528 . 1 . 1 134 134 ASP CA C 13 57.285 0.3 . 1 . . . . . 134 ASP CA . 28015 1 529 . 1 . 1 134 134 ASP CB C 13 39.821 0.3 . 1 . . . . . 134 ASP CB . 28015 1 530 . 1 . 1 134 134 ASP N N 15 120.315 0.3 . 1 . . . . . 134 ASP N . 28015 1 531 . 1 . 1 135 135 LEU H H 1 7.541 0.020 . 1 . . . . . 135 LEU H . 28015 1 532 . 1 . 1 135 135 LEU HA H 1 3.855 0.020 . 1 . . . . . 135 LEU HA . 28015 1 533 . 1 . 1 135 135 LEU C C 13 178.953 0.3 . 1 . . . . . 135 LEU C . 28015 1 534 . 1 . 1 135 135 LEU CA C 13 57.821 0.3 . 1 . . . . . 135 LEU CA . 28015 1 535 . 1 . 1 135 135 LEU CB C 13 41.598 0.3 . 1 . . . . . 135 LEU CB . 28015 1 536 . 1 . 1 135 135 LEU N N 15 123.515 0.3 . 1 . . . . . 135 LEU N . 28015 1 537 . 1 . 1 136 136 ALA H H 1 8.272 0.020 . 1 . . . . . 136 ALA H . 28015 1 538 . 1 . 1 136 136 ALA HA H 1 3.811 0.020 . 1 . . . . . 136 ALA HA . 28015 1 539 . 1 . 1 136 136 ALA C C 13 179.903 0.3 . 1 . . . . . 136 ALA C . 28015 1 540 . 1 . 1 136 136 ALA CA C 13 55.844 0.3 . 1 . . . . . 136 ALA CA . 28015 1 541 . 1 . 1 136 136 ALA CB C 13 18.272 0.3 . 1 . . . . . 136 ALA CB . 28015 1 542 . 1 . 1 136 136 ALA N N 15 121.481 0.3 . 1 . . . . . 136 ALA N . 28015 1 543 . 1 . 1 137 137 ARG H H 1 8.496 0.020 . 1 . . . . . 137 ARG H . 28015 1 544 . 1 . 1 137 137 ARG HA H 1 4.221 0.020 . 1 . . . . . 137 ARG HA . 28015 1 545 . 1 . 1 137 137 ARG C C 13 180.009 0.3 . 1 . . . . . 137 ARG C . 28015 1 546 . 1 . 1 137 137 ARG CA C 13 59.409 0.3 . 1 . . . . . 137 ARG CA . 28015 1 547 . 1 . 1 137 137 ARG CB C 13 29.678 0.3 . 1 . . . . . 137 ARG CB . 28015 1 548 . 1 . 1 137 137 ARG N N 15 118.209 0.3 . 1 . . . . . 137 ARG N . 28015 1 549 . 1 . 1 138 138 SER H H 1 7.974 0.020 . 1 . . . . . 138 SER H . 28015 1 550 . 1 . 1 138 138 SER HA H 1 4.206 0.020 . 1 . . . . . 138 SER HA . 28015 1 551 . 1 . 1 138 138 SER C C 13 176.322 0.3 . 1 . . . . . 138 SER C . 28015 1 552 . 1 . 1 138 138 SER CA C 13 61.522 0.3 . 1 . . . . . 138 SER CA . 28015 1 553 . 1 . 1 138 138 SER CB C 13 62.366 0.3 . 1 . . . . . 138 SER CB . 28015 1 554 . 1 . 1 138 138 SER N N 15 117.710 0.3 . 1 . . . . . 138 SER N . 28015 1 555 . 1 . 1 139 139 TYR H H 1 7.711 0.020 . 1 . . . . . 139 TYR H . 28015 1 556 . 1 . 1 139 139 TYR HA H 1 4.835 0.020 . 1 . . . . . 139 TYR HA . 28015 1 557 . 1 . 1 139 139 TYR C C 13 176.374 0.3 . 1 . . . . . 139 TYR C . 28015 1 558 . 1 . 1 139 139 TYR CA C 13 54.838 0.3 . 1 . . . . . 139 TYR CA . 28015 1 559 . 1 . 1 139 139 TYR CB C 13 38.820 0.3 . 1 . . . . . 139 TYR CB . 28015 1 560 . 1 . 1 139 139 TYR N N 15 119.788 0.3 . 1 . . . . . 139 TYR N . 28015 1 561 . 1 . 1 140 140 GLY H H 1 8.338 0.020 . 1 . . . . . 140 GLY H . 28015 1 562 . 1 . 1 140 140 GLY HA2 H 1 4.104 0.020 . 1 . . . . . 140 GLY HA2 . 28015 1 563 . 1 . 1 140 140 GLY HA3 H 1 4.104 0.020 . 1 . . . . . 140 GLY HA3 . 28015 1 564 . 1 . 1 140 140 GLY C C 13 175.218 0.3 . 1 . . . . . 140 GLY C . 28015 1 565 . 1 . 1 140 140 GLY CA C 13 46.527 0.3 . 1 . . . . . 140 GLY CA . 28015 1 566 . 1 . 1 140 140 GLY N N 15 110.885 0.3 . 1 . . . . . 140 GLY N . 28015 1 567 . 1 . 1 141 141 ILE H H 1 8.061 0.020 . 1 . . . . . 141 ILE H . 28015 1 568 . 1 . 1 141 141 ILE CA C 13 58.495 0.3 . 1 . . . . . 141 ILE CA . 28015 1 569 . 1 . 1 141 141 ILE CB C 13 38.320 0.3 . 1 . . . . . 141 ILE CB . 28015 1 570 . 1 . 1 141 141 ILE N N 15 112.782 0.3 . 1 . . . . . 141 ILE N . 28015 1 571 . 1 . 1 143 143 PHE H H 1 8.314 0.020 . 1 . . . . . 143 PHE H . 28015 1 572 . 1 . 1 143 143 PHE HA H 1 4.645 0.020 . 1 . . . . . 143 PHE HA . 28015 1 573 . 1 . 1 143 143 PHE C C 13 173.815 0.3 . 1 . . . . . 143 PHE C . 28015 1 574 . 1 . 1 143 143 PHE CA C 13 54.773 0.3 . 1 . . . . . 143 PHE CA . 28015 1 575 . 1 . 1 143 143 PHE CB C 13 42.306 0.3 . 1 . . . . . 143 PHE CB . 28015 1 576 . 1 . 1 143 143 PHE N N 15 120.318 0.3 . 1 . . . . . 143 PHE N . 28015 1 577 . 1 . 1 144 144 ILE H H 1 8.410 0.020 . 1 . . . . . 144 ILE H . 28015 1 578 . 1 . 1 144 144 ILE HA H 1 4.70 0.020 . 1 . . . . . 144 ILE HA . 28015 1 579 . 1 . 1 144 144 ILE C C 13 172.785 0.3 . 1 . . . . . 144 ILE C . 28015 1 580 . 1 . 1 144 144 ILE CA C 13 59.332 0.3 . 1 . . . . . 144 ILE CA . 28015 1 581 . 1 . 1 144 144 ILE CB C 13 42.450 0.3 . 1 . . . . . 144 ILE CB . 28015 1 582 . 1 . 1 144 144 ILE N N 15 129.838 0.3 . 1 . . . . . 144 ILE N . 28015 1 583 . 1 . 1 145 145 GLU H H 1 7.834 0.020 . 1 . . . . . 145 GLU H . 28015 1 584 . 1 . 1 145 145 GLU HA H 1 3.884 0.020 . 1 . . . . . 145 GLU HA . 28015 1 585 . 1 . 1 145 145 GLU C C 13 176.308 0.3 . 1 . . . . . 145 GLU C . 28015 1 586 . 1 . 1 145 145 GLU CA C 13 55.428 0.3 . 1 . . . . . 145 GLU CA . 28015 1 587 . 1 . 1 145 145 GLU CB C 13 30.631 0.3 . 1 . . . . . 145 GLU CB . 28015 1 588 . 1 . 1 145 145 GLU N N 15 125.199 0.3 . 1 . . . . . 145 GLU N . 28015 1 589 . 1 . 1 146 146 THR H H 1 8.825 0.020 . 1 . . . . . 146 THR H . 28015 1 590 . 1 . 1 146 146 THR HA H 1 4.703 0.020 . 1 . . . . . 146 THR HA . 28015 1 591 . 1 . 1 146 146 THR C C 13 176.223 0.3 . 1 . . . . . 146 THR C . 28015 1 592 . 1 . 1 146 146 THR CA C 13 59.682 0.3 . 1 . . . . . 146 THR CA . 28015 1 593 . 1 . 1 146 146 THR CB C 13 73.743 0.3 . 1 . . . . . 146 THR CB . 28015 1 594 . 1 . 1 146 146 THR N N 15 112.475 0.3 . 1 . . . . . 146 THR N . 28015 1 595 . 1 . 1 147 147 SER H H 1 8.722 0.020 . 1 . . . . . 147 SER H . 28015 1 596 . 1 . 1 147 147 SER HA H 1 4.981 0.020 . 1 . . . . . 147 SER HA . 28015 1 597 . 1 . 1 147 147 SER C C 13 175.745 0.3 . 1 . . . . . 147 SER C . 28015 1 598 . 1 . 1 147 147 SER CA C 13 57.509 0.3 . 1 . . . . . 147 SER CA . 28015 1 599 . 1 . 1 147 147 SER CB C 13 64.674 0.3 . 1 . . . . . 147 SER CB . 28015 1 600 . 1 . 1 147 147 SER N N 15 112.210 0.3 . 1 . . . . . 147 SER N . 28015 1 601 . 1 . 1 148 148 ALA H H 1 9.177 0.020 . 1 . . . . . 148 ALA H . 28015 1 602 . 1 . 1 148 148 ALA HA H 1 4.849 0.020 . 1 . . . . . 148 ALA HA . 28015 1 603 . 1 . 1 148 148 ALA C C 13 175.579 0.3 . 1 . . . . . 148 ALA C . 28015 1 604 . 1 . 1 148 148 ALA CA C 13 54.410 0.3 . 1 . . . . . 148 ALA CA . 28015 1 605 . 1 . 1 148 148 ALA CB C 13 18.501 0.3 . 1 . . . . . 148 ALA CB . 28015 1 606 . 1 . 1 148 148 ALA N N 15 132.208 0.3 . 1 . . . . . 148 ALA N . 28015 1 607 . 1 . 1 149 149 LYS H H 1 7.024 0.020 . 1 . . . . . 149 LYS H . 28015 1 608 . 1 . 1 149 149 LYS HA H 1 4.016 0.020 . 1 . . . . . 149 LYS HA . 28015 1 609 . 1 . 1 149 149 LYS C C 13 176.996 0.3 . 1 . . . . . 149 LYS C . 28015 1 610 . 1 . 1 149 149 LYS CA C 13 58.366 0.3 . 1 . . . . . 149 LYS CA . 28015 1 611 . 1 . 1 149 149 LYS CB C 13 33.809 0.3 . 1 . . . . . 149 LYS CB . 28015 1 612 . 1 . 1 149 149 LYS N N 15 116.285 0.3 . 1 . . . . . 149 LYS N . 28015 1 613 . 1 . 1 150 150 THR H H 1 7.621 0.020 . 1 . . . . . 150 THR H . 28015 1 614 . 1 . 1 150 150 THR HA H 1 4.030 0.020 . 1 . . . . . 150 THR HA . 28015 1 615 . 1 . 1 150 150 THR CA C 13 61.311 0.3 . 1 . . . . . 150 THR CA . 28015 1 616 . 1 . 1 150 150 THR CB C 13 69.269 0.3 . 1 . . . . . 150 THR CB . 28015 1 617 . 1 . 1 150 150 THR N N 15 105.951 0.3 . 1 . . . . . 150 THR N . 28015 1 618 . 1 . 1 151 151 ARG H H 1 7.746 0.020 . 1 . . . . . 151 ARG H . 28015 1 619 . 1 . 1 151 151 ARG CA C 13 59.035 0.3 . 1 . . . . . 151 ARG CA . 28015 1 620 . 1 . 1 151 151 ARG N N 15 119.461 0.3 . 1 . . . . . 151 ARG N . 28015 1 621 . 1 . 1 152 152 GLN H H 1 7.815 0.020 . 1 . . . . . 152 GLN H . 28015 1 622 . 1 . 1 152 152 GLN HA H 1 4.030 0.020 . 1 . . . . . 152 GLN HA . 28015 1 623 . 1 . 1 152 152 GLN C C 13 177.129 0.3 . 1 . . . . . 152 GLN C . 28015 1 624 . 1 . 1 152 152 GLN CA C 13 57.228 0.3 . 1 . . . . . 152 GLN CA . 28015 1 625 . 1 . 1 152 152 GLN CB C 13 28.787 0.3 . 1 . . . . . 152 GLN CB . 28015 1 626 . 1 . 1 152 152 GLN N N 15 124.194 0.3 . 1 . . . . . 152 GLN N . 28015 1 627 . 1 . 1 153 153 GLY H H 1 8.959 0.020 . 1 . . . . . 153 GLY H . 28015 1 628 . 1 . 1 153 153 GLY HA2 H 1 4.074 0.020 . 2 . . . . . 153 GLY HA2 . 28015 1 629 . 1 . 1 153 153 GLY HA3 H 1 4.001 0.020 . 2 . . . . . 153 GLY HA3 . 28015 1 630 . 1 . 1 153 153 GLY C C 13 173.416 0.3 . 1 . . . . . 153 GLY C . 28015 1 631 . 1 . 1 153 153 GLY CA C 13 46.918 0.3 . 1 . . . . . 153 GLY CA . 28015 1 632 . 1 . 1 153 153 GLY N N 15 115.319 0.3 . 1 . . . . . 153 GLY N . 28015 1 633 . 1 . 1 154 154 VAL H H 1 7.020 0.020 . 1 . . . . . 154 VAL H . 28015 1 634 . 1 . 1 154 154 VAL HA H 1 3.899 0.020 . 1 . . . . . 154 VAL HA . 28015 1 635 . 1 . 1 154 154 VAL C C 13 176.563 0.3 . 1 . . . . . 154 VAL C . 28015 1 636 . 1 . 1 154 154 VAL CA C 13 68.158 0.3 . 1 . . . . . 154 VAL CA . 28015 1 637 . 1 . 1 154 154 VAL CB C 13 31.799 0.3 . 1 . . . . . 154 VAL CB . 28015 1 638 . 1 . 1 154 154 VAL N N 15 120.396 0.3 . 1 . . . . . 154 VAL N . 28015 1 639 . 1 . 1 155 155 ASP H H 1 7.925 0.020 . 1 . . . . . 155 ASP H . 28015 1 640 . 1 . 1 155 155 ASP HA H 1 3.855 0.020 . 1 . . . . . 155 ASP HA . 28015 1 641 . 1 . 1 155 155 ASP C C 13 177.267 0.3 . 1 . . . . . 155 ASP C . 28015 1 642 . 1 . 1 155 155 ASP CA C 13 57.424 0.3 . 1 . . . . . 155 ASP CA . 28015 1 643 . 1 . 1 155 155 ASP CB C 13 39.384 0.3 . 1 . . . . . 155 ASP CB . 28015 1 644 . 1 . 1 155 155 ASP N N 15 116.972 0.3 . 1 . . . . . 155 ASP N . 28015 1 645 . 1 . 1 156 156 ASP H H 1 8.069 0.020 . 1 . . . . . 156 ASP H . 28015 1 646 . 1 . 1 156 156 ASP C C 13 179.402 0.3 . 1 . . . . . 156 ASP C . 28015 1 647 . 1 . 1 156 156 ASP CA C 13 57.246 0.3 . 1 . . . . . 156 ASP CA . 28015 1 648 . 1 . 1 156 156 ASP CB C 13 40.268 0.3 . 1 . . . . . 156 ASP CB . 28015 1 649 . 1 . 1 156 156 ASP N N 15 116.142 0.3 . 1 . . . . . 156 ASP N . 28015 1 650 . 1 . 1 157 157 ALA H H 1 8.640 0.020 . 1 . . . . . 157 ALA H . 28015 1 651 . 1 . 1 157 157 ALA HA H 1 3.753 0.020 . 1 . . . . . 157 ALA HA . 28015 1 652 . 1 . 1 157 157 ALA C C 13 177.827 0.3 . 1 . . . . . 157 ALA C . 28015 1 653 . 1 . 1 157 157 ALA CA C 13 56.341 0.3 . 1 . . . . . 157 ALA CA . 28015 1 654 . 1 . 1 157 157 ALA CB C 13 17.328 0.3 . 1 . . . . . 157 ALA CB . 28015 1 655 . 1 . 1 157 157 ALA N N 15 124.708 0.3 . 1 . . . . . 157 ALA N . 28015 1 656 . 1 . 1 158 158 PHE H H 1 7.234 0.020 . 1 . . . . . 158 PHE H . 28015 1 657 . 1 . 1 158 158 PHE HA H 1 3.855 0.020 . 1 . . . . . 158 PHE HA . 28015 1 658 . 1 . 1 158 158 PHE C C 13 178.211 0.3 . 1 . . . . . 158 PHE C . 28015 1 659 . 1 . 1 158 158 PHE CA C 13 63.059 0.3 . 1 . . . . . 158 PHE CA . 28015 1 660 . 1 . 1 158 158 PHE CB C 13 39.410 0.3 . 1 . . . . . 158 PHE CB . 28015 1 661 . 1 . 1 158 158 PHE N N 15 112.868 0.3 . 1 . . . . . 158 PHE N . 28015 1 662 . 1 . 1 159 159 TYR H H 1 9.508 0.020 . 1 . . . . . 159 TYR H . 28015 1 663 . 1 . 1 159 159 TYR HA H 1 4.221 0.020 . 1 . . . . . 159 TYR HA . 28015 1 664 . 1 . 1 159 159 TYR C C 13 179.084 0.3 . 1 . . . . . 159 TYR C . 28015 1 665 . 1 . 1 159 159 TYR CA C 13 58.688 0.3 . 1 . . . . . 159 TYR CA . 28015 1 666 . 1 . 1 159 159 TYR CB C 13 35.258 0.3 . 1 . . . . . 159 TYR CB . 28015 1 667 . 1 . 1 159 159 TYR N N 15 119.364 0.3 . 1 . . . . . 159 TYR N . 28015 1 668 . 1 . 1 160 160 THR H H 1 8.616 0.020 . 1 . . . . . 160 THR H . 28015 1 669 . 1 . 1 160 160 THR HA H 1 4.235 0.020 . 1 . . . . . 160 THR HA . 28015 1 670 . 1 . 1 160 160 THR C C 13 175.752 0.3 . 1 . . . . . 160 THR C . 28015 1 671 . 1 . 1 160 160 THR CA C 13 67.552 0.3 . 1 . . . . . 160 THR CA . 28015 1 672 . 1 . 1 160 160 THR N N 15 116.520 0.3 . 1 . . . . . 160 THR N . 28015 1 673 . 1 . 1 161 161 LEU H H 1 7.321 0.020 . 1 . . . . . 161 LEU H . 28015 1 674 . 1 . 1 161 161 LEU HA H 1 3.884 0.020 . 1 . . . . . 161 LEU HA . 28015 1 675 . 1 . 1 161 161 LEU C C 13 177.752 0.3 . 1 . . . . . 161 LEU C . 28015 1 676 . 1 . 1 161 161 LEU CA C 13 58.012 0.3 . 1 . . . . . 161 LEU CA . 28015 1 677 . 1 . 1 161 161 LEU CB C 13 40.284 0.3 . 1 . . . . . 161 LEU CB . 28015 1 678 . 1 . 1 161 161 LEU N N 15 121.861 0.3 . 1 . . . . . 161 LEU N . 28015 1 679 . 1 . 1 162 162 VAL H H 1 7.681 0.020 . 1 . . . . . 162 VAL H . 28015 1 680 . 1 . 1 162 162 VAL HA H 1 4.279 0.020 . 1 . . . . . 162 VAL HA . 28015 1 681 . 1 . 1 162 162 VAL C C 13 177.476 0.3 . 1 . . . . . 162 VAL C . 28015 1 682 . 1 . 1 162 162 VAL CA C 13 67.633 0.3 . 1 . . . . . 162 VAL CA . 28015 1 683 . 1 . 1 162 162 VAL CB C 13 30.610 0.3 . 1 . . . . . 162 VAL CB . 28015 1 684 . 1 . 1 162 162 VAL N N 15 119.655 0.3 . 1 . . . . . 162 VAL N . 28015 1 685 . 1 . 1 163 163 ARG H H 1 8.119 0.020 . 1 . . . . . 163 ARG H . 28015 1 686 . 1 . 1 163 163 ARG C C 13 179.636 0.3 . 1 . . . . . 163 ARG C . 28015 1 687 . 1 . 1 163 163 ARG CA C 13 60.950 0.3 . 1 . . . . . 163 ARG CA . 28015 1 688 . 1 . 1 163 163 ARG CB C 13 29.377 0.3 . 1 . . . . . 163 ARG CB . 28015 1 689 . 1 . 1 163 163 ARG N N 15 118.546 0.3 . 1 . . . . . 163 ARG N . 28015 1 690 . 1 . 1 164 164 GLU H H 1 8.345 0.020 . 1 . . . . . 164 GLU H . 28015 1 691 . 1 . 1 164 164 GLU HA H 1 4.030 0.020 . 1 . . . . . 164 GLU HA . 28015 1 692 . 1 . 1 164 164 GLU C C 13 179.626 0.3 . 1 . . . . . 164 GLU C . 28015 1 693 . 1 . 1 164 164 GLU CA C 13 58.954 0.3 . 1 . . . . . 164 GLU CA . 28015 1 694 . 1 . 1 164 164 GLU CB C 13 30.195 0.3 . 1 . . . . . 164 GLU CB . 28015 1 695 . 1 . 1 164 164 GLU N N 15 119.214 0.3 . 1 . . . . . 164 GLU N . 28015 1 696 . 1 . 1 165 165 ILE H H 1 8.415 0.020 . 1 . . . . . 165 ILE H . 28015 1 697 . 1 . 1 165 165 ILE HA H 1 3.709 0.020 . 1 . . . . . 165 ILE HA . 28015 1 698 . 1 . 1 165 165 ILE C C 13 178.469 0.3 . 1 . . . . . 165 ILE C . 28015 1 699 . 1 . 1 165 165 ILE CA C 13 66.204 0.3 . 1 . . . . . 165 ILE CA . 28015 1 700 . 1 . 1 165 165 ILE CB C 13 37.993 0.3 . 1 . . . . . 165 ILE CB . 28015 1 701 . 1 . 1 165 165 ILE N N 15 122.861 0.3 . 1 . . . . . 165 ILE N . 28015 1 702 . 1 . 1 166 166 ARG H H 1 8.694 0.020 . 1 . . . . . 166 ARG H . 28015 1 703 . 1 . 1 166 166 ARG HA H 1 4.030 0.020 . 1 . . . . . 166 ARG HA . 28015 1 704 . 1 . 1 166 166 ARG C C 13 178.989 0.3 . 1 . . . . . 166 ARG C . 28015 1 705 . 1 . 1 166 166 ARG CA C 13 60.203 0.3 . 1 . . . . . 166 ARG CA . 28015 1 706 . 1 . 1 166 166 ARG CB C 13 30.589 0.3 . 1 . . . . . 166 ARG CB . 28015 1 707 . 1 . 1 166 166 ARG N N 15 119.679 0.3 . 1 . . . . . 166 ARG N . 28015 1 708 . 1 . 1 167 167 LYS H H 1 7.847 0.020 . 1 . . . . . 167 LYS H . 28015 1 709 . 1 . 1 167 167 LYS HA H 1 4.030 0.020 . 1 . . . . . 167 LYS HA . 28015 1 710 . 1 . 1 167 167 LYS C C 13 178.527 0.3 . 1 . . . . . 167 LYS C . 28015 1 711 . 1 . 1 167 167 LYS CA C 13 59.027 0.3 . 1 . . . . . 167 LYS CA . 28015 1 712 . 1 . 1 167 167 LYS CB C 13 32.489 0.3 . 1 . . . . . 167 LYS CB . 28015 1 713 . 1 . 1 167 167 LYS N N 15 117.071 0.3 . 1 . . . . . 167 LYS N . 28015 1 714 . 1 . 1 168 168 HIS H H 1 7.811 0.020 . 1 . . . . . 168 HIS H . 28015 1 715 . 1 . 1 168 168 HIS HA H 1 4.455 0.020 . 1 . . . . . 168 HIS HA . 28015 1 716 . 1 . 1 168 168 HIS C C 13 176.622 0.3 . 1 . . . . . 168 HIS C . 28015 1 717 . 1 . 1 168 168 HIS CA C 13 58.748 0.3 . 1 . . . . . 168 HIS CA . 28015 1 718 . 1 . 1 168 168 HIS CB C 13 30.019 0.3 . 1 . . . . . 168 HIS CB . 28015 1 719 . 1 . 1 168 168 HIS N N 15 117.996 0.3 . 1 . . . . . 168 HIS N . 28015 1 720 . 1 . 1 169 169 LYS H H 1 8.067 0.020 . 1 . . . . . 169 LYS H . 28015 1 721 . 1 . 1 169 169 LYS HA H 1 4.440 0.020 . 1 . . . . . 169 LYS HA . 28015 1 722 . 1 . 1 169 169 LYS C C 13 177.214 0.3 . 1 . . . . . 169 LYS C . 28015 1 723 . 1 . 1 169 169 LYS CA C 13 57.718 0.3 . 1 . . . . . 169 LYS CA . 28015 1 724 . 1 . 1 169 169 LYS CB C 13 33.262 0.3 . 1 . . . . . 169 LYS CB . 28015 1 725 . 1 . 1 169 169 LYS N N 15 118.977 0.3 . 1 . . . . . 169 LYS N . 28015 1 726 . 1 . 1 170 170 GLU H H 1 7.880 0.020 . 1 . . . . . 170 GLU H . 28015 1 727 . 1 . 1 170 170 GLU HA H 1 4.776 0.020 . 1 . . . . . 170 GLU HA . 28015 1 728 . 1 . 1 170 170 GLU C C 13 175.743 0.3 . 1 . . . . . 170 GLU C . 28015 1 729 . 1 . 1 170 170 GLU CA C 13 56.583 0.3 . 1 . . . . . 170 GLU CA . 28015 1 730 . 1 . 1 170 170 GLU CB C 13 29.986 0.3 . 1 . . . . . 170 GLU CB . 28015 1 731 . 1 . 1 170 170 GLU N N 15 119.702 0.3 . 1 . . . . . 170 GLU N . 28015 1 732 . 1 . 1 171 171 LYS H H 1 7.641 0.020 . 1 . . . . . 171 LYS H . 28015 1 733 . 1 . 1 171 171 LYS HA H 1 4.250 0.020 . 1 . . . . . 171 LYS HA . 28015 1 734 . 1 . 1 171 171 LYS CA C 13 58.213 0.3 . 1 . . . . . 171 LYS CA . 28015 1 735 . 1 . 1 171 171 LYS CB C 13 33.416 0.3 . 1 . . . . . 171 LYS CB . 28015 1 736 . 1 . 1 171 171 LYS N N 15 126.603 0.3 . 1 . . . . . 171 LYS N . 28015 1 stop_ save_