data_52002 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52002 _Entry.Title ; Backbone Resonance Assignments of Human GMPPNP-bound KRAS4a Isoform ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-06-15 _Entry.Accession_date 2023-06-15 _Entry.Last_release_date 2023-06-16 _Entry.Original_release_date 2023-06-16 _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 Gabriel Cornilescu . . . 0000-0002-1204-8904 52002 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Frederick National Laboratory for Cancer Research' . 52002 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52002 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 116 52002 '15N chemical shifts' 114 52002 '1H chemical shifts' 114 52002 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 . . 2024-02-22 2023-06-15 update BMRB 'update entry citation' 52002 1 . . 2023-08-16 2023-06-15 original author 'original release' 52002 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52001 'Backbone Resonance Assignments of Human GDP-bound KRAS4a Isoform' 52002 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52002 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38354232 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Comparative analysis of KRAS4a and KRAS4b splice variants reveals distinctive structural and functional properties ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science advances' _Citation.Journal_volume 10 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2375-2548 _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 eadj4137 _Citation.Page_last eadj4137 _Citation.Year 2024 _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 Matthew Whitley M. J. . . 52002 1 2 Timothy Tran T. H. . . 52002 1 3 Megan Rigby M. . . . 52002 1 4 Ming Yi M. . . . 52002 1 5 Srisathiyanarayanan Dharmaiah S. . . . 52002 1 6 Timothy Waybright T. J. . . 52002 1 7 Nitya Ramakrishnan N. . . . 52002 1 8 Shelley Perkins S. . . . 52002 1 9 Troy Taylor T. . . . 52002 1 10 Simon Messing S. . . . 52002 1 11 Dominic Esposito D. . . . 52002 1 12 Dwight Nissley D. V. . . 52002 1 13 Frank McCormick F. . . . 52002 1 14 Andrew Stephen A. G. . . 52002 1 15 Thomas Turbyville T. . . . 52002 1 16 Gabriel Cornilescu G. . . . 52002 1 17 Dhirendra Simanshu D. K. . . 52002 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'KRAS4a, GMPPNP' 52002 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52002 _Assembly.ID 1 _Assembly.Name 'KRAS4a(1-169) GppNHp' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 KRAS4a(1-169) 1 $entity_1 . . yes native yes no . . . 52002 1 2 GppNHp 2 $entity_GNP . . no native yes no . . . 52002 1 3 'Magnesium ion' 3 $entity_MG . . no native yes no . . . 52002 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52002 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTEYKLVVVGAGGVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQRVEDAFYTLV REIRQYRLK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 169 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52002 1 2 . THR . 52002 1 3 . GLU . 52002 1 4 . TYR . 52002 1 5 . LYS . 52002 1 6 . LEU . 52002 1 7 . VAL . 52002 1 8 . VAL . 52002 1 9 . VAL . 52002 1 10 . GLY . 52002 1 11 . ALA . 52002 1 12 . GLY . 52002 1 13 . GLY . 52002 1 14 . VAL . 52002 1 15 . GLY . 52002 1 16 . LYS . 52002 1 17 . SER . 52002 1 18 . ALA . 52002 1 19 . LEU . 52002 1 20 . THR . 52002 1 21 . ILE . 52002 1 22 . GLN . 52002 1 23 . LEU . 52002 1 24 . ILE . 52002 1 25 . GLN . 52002 1 26 . ASN . 52002 1 27 . HIS . 52002 1 28 . PHE . 52002 1 29 . VAL . 52002 1 30 . ASP . 52002 1 31 . GLU . 52002 1 32 . TYR . 52002 1 33 . ASP . 52002 1 34 . PRO . 52002 1 35 . THR . 52002 1 36 . ILE . 52002 1 37 . GLU . 52002 1 38 . ASP . 52002 1 39 . SER . 52002 1 40 . TYR . 52002 1 41 . ARG . 52002 1 42 . LYS . 52002 1 43 . GLN . 52002 1 44 . VAL . 52002 1 45 . VAL . 52002 1 46 . ILE . 52002 1 47 . ASP . 52002 1 48 . GLY . 52002 1 49 . GLU . 52002 1 50 . THR . 52002 1 51 . CYS . 52002 1 52 . LEU . 52002 1 53 . LEU . 52002 1 54 . ASP . 52002 1 55 . ILE . 52002 1 56 . LEU . 52002 1 57 . ASP . 52002 1 58 . THR . 52002 1 59 . ALA . 52002 1 60 . GLY . 52002 1 61 . GLN . 52002 1 62 . GLU . 52002 1 63 . GLU . 52002 1 64 . TYR . 52002 1 65 . SER . 52002 1 66 . ALA . 52002 1 67 . MET . 52002 1 68 . ARG . 52002 1 69 . ASP . 52002 1 70 . GLN . 52002 1 71 . TYR . 52002 1 72 . MET . 52002 1 73 . ARG . 52002 1 74 . THR . 52002 1 75 . GLY . 52002 1 76 . GLU . 52002 1 77 . GLY . 52002 1 78 . PHE . 52002 1 79 . LEU . 52002 1 80 . CYS . 52002 1 81 . VAL . 52002 1 82 . PHE . 52002 1 83 . ALA . 52002 1 84 . ILE . 52002 1 85 . ASN . 52002 1 86 . ASN . 52002 1 87 . THR . 52002 1 88 . LYS . 52002 1 89 . SER . 52002 1 90 . PHE . 52002 1 91 . GLU . 52002 1 92 . ASP . 52002 1 93 . ILE . 52002 1 94 . HIS . 52002 1 95 . HIS . 52002 1 96 . TYR . 52002 1 97 . ARG . 52002 1 98 . GLU . 52002 1 99 . GLN . 52002 1 100 . ILE . 52002 1 101 . LYS . 52002 1 102 . ARG . 52002 1 103 . VAL . 52002 1 104 . LYS . 52002 1 105 . ASP . 52002 1 106 . SER . 52002 1 107 . GLU . 52002 1 108 . ASP . 52002 1 109 . VAL . 52002 1 110 . PRO . 52002 1 111 . MET . 52002 1 112 . VAL . 52002 1 113 . LEU . 52002 1 114 . VAL . 52002 1 115 . GLY . 52002 1 116 . ASN . 52002 1 117 . LYS . 52002 1 118 . CYS . 52002 1 119 . ASP . 52002 1 120 . LEU . 52002 1 121 . PRO . 52002 1 122 . SER . 52002 1 123 . ARG . 52002 1 124 . THR . 52002 1 125 . VAL . 52002 1 126 . ASP . 52002 1 127 . THR . 52002 1 128 . LYS . 52002 1 129 . GLN . 52002 1 130 . ALA . 52002 1 131 . GLN . 52002 1 132 . ASP . 52002 1 133 . LEU . 52002 1 134 . ALA . 52002 1 135 . ARG . 52002 1 136 . SER . 52002 1 137 . TYR . 52002 1 138 . GLY . 52002 1 139 . ILE . 52002 1 140 . PRO . 52002 1 141 . PHE . 52002 1 142 . ILE . 52002 1 143 . GLU . 52002 1 144 . THR . 52002 1 145 . SER . 52002 1 146 . ALA . 52002 1 147 . LYS . 52002 1 148 . THR . 52002 1 149 . ARG . 52002 1 150 . GLN . 52002 1 151 . ARG . 52002 1 152 . VAL . 52002 1 153 . GLU . 52002 1 154 . ASP . 52002 1 155 . ALA . 52002 1 156 . PHE . 52002 1 157 . TYR . 52002 1 158 . THR . 52002 1 159 . LEU . 52002 1 160 . VAL . 52002 1 161 . ARG . 52002 1 162 . GLU . 52002 1 163 . ILE . 52002 1 164 . ARG . 52002 1 165 . GLN . 52002 1 166 . TYR . 52002 1 167 . ARG . 52002 1 168 . LEU . 52002 1 169 . LYS . 52002 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 52002 1 . THR 2 2 52002 1 . GLU 3 3 52002 1 . TYR 4 4 52002 1 . LYS 5 5 52002 1 . LEU 6 6 52002 1 . VAL 7 7 52002 1 . VAL 8 8 52002 1 . VAL 9 9 52002 1 . GLY 10 10 52002 1 . ALA 11 11 52002 1 . GLY 12 12 52002 1 . GLY 13 13 52002 1 . VAL 14 14 52002 1 . GLY 15 15 52002 1 . LYS 16 16 52002 1 . SER 17 17 52002 1 . ALA 18 18 52002 1 . LEU 19 19 52002 1 . THR 20 20 52002 1 . ILE 21 21 52002 1 . GLN 22 22 52002 1 . LEU 23 23 52002 1 . ILE 24 24 52002 1 . GLN 25 25 52002 1 . ASN 26 26 52002 1 . HIS 27 27 52002 1 . PHE 28 28 52002 1 . VAL 29 29 52002 1 . ASP 30 30 52002 1 . GLU 31 31 52002 1 . TYR 32 32 52002 1 . ASP 33 33 52002 1 . PRO 34 34 52002 1 . THR 35 35 52002 1 . ILE 36 36 52002 1 . GLU 37 37 52002 1 . ASP 38 38 52002 1 . SER 39 39 52002 1 . TYR 40 40 52002 1 . ARG 41 41 52002 1 . LYS 42 42 52002 1 . GLN 43 43 52002 1 . VAL 44 44 52002 1 . VAL 45 45 52002 1 . ILE 46 46 52002 1 . ASP 47 47 52002 1 . GLY 48 48 52002 1 . GLU 49 49 52002 1 . THR 50 50 52002 1 . CYS 51 51 52002 1 . LEU 52 52 52002 1 . LEU 53 53 52002 1 . ASP 54 54 52002 1 . ILE 55 55 52002 1 . LEU 56 56 52002 1 . ASP 57 57 52002 1 . THR 58 58 52002 1 . ALA 59 59 52002 1 . GLY 60 60 52002 1 . GLN 61 61 52002 1 . GLU 62 62 52002 1 . GLU 63 63 52002 1 . TYR 64 64 52002 1 . SER 65 65 52002 1 . ALA 66 66 52002 1 . MET 67 67 52002 1 . ARG 68 68 52002 1 . ASP 69 69 52002 1 . GLN 70 70 52002 1 . TYR 71 71 52002 1 . MET 72 72 52002 1 . ARG 73 73 52002 1 . THR 74 74 52002 1 . GLY 75 75 52002 1 . GLU 76 76 52002 1 . GLY 77 77 52002 1 . PHE 78 78 52002 1 . LEU 79 79 52002 1 . CYS 80 80 52002 1 . VAL 81 81 52002 1 . PHE 82 82 52002 1 . ALA 83 83 52002 1 . ILE 84 84 52002 1 . ASN 85 85 52002 1 . ASN 86 86 52002 1 . THR 87 87 52002 1 . LYS 88 88 52002 1 . SER 89 89 52002 1 . PHE 90 90 52002 1 . GLU 91 91 52002 1 . ASP 92 92 52002 1 . ILE 93 93 52002 1 . HIS 94 94 52002 1 . HIS 95 95 52002 1 . TYR 96 96 52002 1 . ARG 97 97 52002 1 . GLU 98 98 52002 1 . GLN 99 99 52002 1 . ILE 100 100 52002 1 . LYS 101 101 52002 1 . ARG 102 102 52002 1 . VAL 103 103 52002 1 . LYS 104 104 52002 1 . ASP 105 105 52002 1 . SER 106 106 52002 1 . GLU 107 107 52002 1 . ASP 108 108 52002 1 . VAL 109 109 52002 1 . PRO 110 110 52002 1 . MET 111 111 52002 1 . VAL 112 112 52002 1 . LEU 113 113 52002 1 . VAL 114 114 52002 1 . GLY 115 115 52002 1 . ASN 116 116 52002 1 . LYS 117 117 52002 1 . CYS 118 118 52002 1 . ASP 119 119 52002 1 . LEU 120 120 52002 1 . PRO 121 121 52002 1 . SER 122 122 52002 1 . ARG 123 123 52002 1 . THR 124 124 52002 1 . VAL 125 125 52002 1 . ASP 126 126 52002 1 . THR 127 127 52002 1 . LYS 128 128 52002 1 . GLN 129 129 52002 1 . ALA 130 130 52002 1 . GLN 131 131 52002 1 . ASP 132 132 52002 1 . LEU 133 133 52002 1 . ALA 134 134 52002 1 . ARG 135 135 52002 1 . SER 136 136 52002 1 . TYR 137 137 52002 1 . GLY 138 138 52002 1 . ILE 139 139 52002 1 . PRO 140 140 52002 1 . PHE 141 141 52002 1 . ILE 142 142 52002 1 . GLU 143 143 52002 1 . THR 144 144 52002 1 . SER 145 145 52002 1 . ALA 146 146 52002 1 . LYS 147 147 52002 1 . THR 148 148 52002 1 . ARG 149 149 52002 1 . GLN 150 150 52002 1 . ARG 151 151 52002 1 . VAL 152 152 52002 1 . GLU 153 153 52002 1 . ASP 154 154 52002 1 . ALA 155 155 52002 1 . PHE 156 156 52002 1 . TYR 157 157 52002 1 . THR 158 158 52002 1 . LEU 159 159 52002 1 . VAL 160 160 52002 1 . ARG 161 161 52002 1 . GLU 162 162 52002 1 . ILE 163 163 52002 1 . ARG 164 164 52002 1 . GLN 165 165 52002 1 . TYR 166 166 52002 1 . ARG 167 167 52002 1 . LEU 168 168 52002 1 . LYS 169 169 52002 1 stop_ save_ save_entity_GNP _Entity.Sf_category entity _Entity.Sf_framecode entity_GNP _Entity.Entry_ID 52002 _Entity.ID 2 _Entity.BMRB_code GNP _Entity.Name entity_GNP _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 GNP _Entity.Nonpolymer_comp_label $chem_comp_GNP _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 522.196 _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 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 52002 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 52002 2 GNP 'Three letter code' 52002 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 GNP $chem_comp_GNP 52002 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 52002 _Entity.ID 3 _Entity.BMRB_code MG _Entity.Name entity_MG _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MAGNESIUM ION' BMRB 52002 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 52002 3 MG 'Three letter code' 52002 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MG $chem_comp_MG 52002 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52002 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52002 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52002 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . KRAS4B . . . 52002 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GNP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GNP _Chem_comp.Entry_ID 52002 _Chem_comp.ID GNP _Chem_comp.Provenance PDB _Chem_comp.Name 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GNP _Chem_comp.PDB_code GNP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces GTN _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GNP _Chem_comp.Number_atoms_all 49 _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/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H17 N6 O13 P3' _Chem_comp.Formula_weight 522.196 _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 1CTQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 52002 GNP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 52002 GNP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 52002 GNP O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 52002 GNP UQABYHGXWYXDTK-UUOKFMHZSA-N InChIKey InChI 1.03 52002 GNP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 52002 GNP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52002 GNP 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 5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]guanosine 'SYSTEMATIC NAME' ACDLabs 10.04 52002 GNP ; [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52002 GNP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PG PG PG PG . P . . N 0 . . . 1 N N . . . . 4.935 . 31.507 . 21.691 . -1.231 -0.295 7.212 1 . 52002 GNP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 4.899 . 32.144 . 23.047 . -1.759 1.078 7.063 2 . 52002 GNP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 4.129 . 32.343 . 20.710 . -2.158 -1.118 8.240 3 . 52002 GNP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 4.556 . 30.076 . 21.650 . 0.274 -0.234 7.778 4 . 52002 GNP N3B N3B N3B N3B . N . . N 0 . . . 1 N N . . . . 6.611 . 31.682 . 21.302 . -1.236 -1.064 5.714 5 . 52002 GNP PB PB PB PB . P . . R 0 . . . 1 N N . . . . 7.202 . 31.350 . 19.762 . -0.252 -0.151 4.699 6 . 52002 GNP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 7.408 . 29.908 . 19.616 . -0.795 1.221 4.589 7 . 52002 GNP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 6.425 . 32.127 . 18.752 . 1.237 -0.091 5.307 8 . 52002 GNP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 8.690 . 32.006 . 19.856 . -0.209 -0.830 3.240 9 . 52002 GNP PA PA PA PA . P . . S 0 . . . 1 N N . . . . 9.197 . 33.390 . 19.367 . 0.744 0.089 2.326 10 . 52002 GNP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 9.236 . 33.433 . 17.890 . 0.185 1.458 2.252 11 . 52002 GNP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 8.532 . 34.468 . 20.185 . 2.216 0.145 2.974 12 . 52002 GNP O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 10.648 . 33.354 . 19.815 . 0.832 -0.534 0.845 13 . 52002 GNP C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 11.013 . 33.228 . 21.198 . 1.688 0.322 0.086 14 . 52002 GNP C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 12.433 . 33.663 . 21.389 . 1.815 -0.217 -1.339 15 . 52002 GNP O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 13.401 . 32.943 . 20.714 . 0.524 -0.237 -1.986 16 . 52002 GNP C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 12.657 . 35.142 . 20.956 . 2.674 0.734 -2.202 17 . 52002 GNP O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 13.626 . 35.786 . 21.804 . 4.018 0.258 -2.285 18 . 52002 GNP C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 13.257 . 34.966 . 19.546 . 1.997 0.695 -3.592 19 . 52002 GNP O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 14.067 . 36.035 . 19.166 . 2.904 0.196 -4.577 20 . 52002 GNP C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 14.116 . 33.758 . 19.817 . 0.808 -0.272 -3.402 21 . 52002 GNP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 14.351 . 32.999 . 18.572 . -0.352 0.188 -4.166 22 . 52002 GNP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 13.285 . 32.569 . 17.679 . -1.315 1.051 -3.730 23 . 52002 GNP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 13.785 . 31.834 . 16.715 . -2.196 1.240 -4.668 24 . 52002 GNP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 15.262 . 31.974 . 16.869 . -1.853 0.512 -5.759 25 . 52002 GNP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 16.309 . 31.355 . 16.084 . -2.423 0.330 -7.041 26 . 52002 GNP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 16.242 . 30.767 . 15.067 . -3.453 0.902 -7.354 27 . 52002 GNP N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 17.523 . 31.709 . 16.581 . -1.794 -0.489 -7.912 28 . 52002 GNP C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 17.576 . 32.330 . 17.793 . -0.646 -1.129 -7.549 29 . 52002 GNP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 18.953 . 32.527 . 18.141 . -0.033 -1.960 -8.453 30 . 52002 GNP N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 16.717 . 32.788 . 18.612 . -0.107 -0.968 -6.361 31 . 52002 GNP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 15.526 . 32.598 . 18.035 . -0.670 -0.168 -5.449 32 . 52002 GNP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 N N . . . . 4.151 . 31.939 . 19.850 . -2.127 -0.645 9.083 33 . 52002 GNP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 N N . . . . 4.578 . 29.672 . 20.790 . 0.579 -1.147 7.860 34 . 52002 GNP HNB3 HNB3 HNB3 3HNB . H . . N 0 . . . 0 N N . . . . 7.146 . 31.125 . 21.968 . -2.175 -0.988 5.353 35 . 52002 GNP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 6.758 . 31.939 . 17.882 . 1.553 -1.004 5.362 36 . 52002 GNP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 8.842 . 35.314 . 19.885 . 2.543 -0.764 3.004 37 . 52002 GNP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 10.312 . 33.778 . 21.868 . 1.265 1.326 0.058 38 . 52002 GNP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 10.833 . 32.198 . 21.586 . 2.673 0.356 0.551 39 . 52002 GNP H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 12.560 . 33.493 . 22.483 . 2.251 -1.216 -1.329 40 . 52002 GNP H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 11.732 . 35.763 . 21.003 . 2.652 1.744 -1.793 41 . 52002 GNP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 13.762 . 36.688 . 21.539 . 4.505 0.889 -2.833 42 . 52002 GNP H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 12.500 . 34.887 . 18.730 . 1.639 1.686 -3.871 43 . 52002 GNP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 14.436 . 35.926 . 18.297 . 3.651 0.810 -4.606 44 . 52002 GNP H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 15.102 . 34.070 . 20.230 . 1.087 -1.281 -3.708 45 . 52002 GNP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 12.203 . 32.779 . 17.728 . -1.341 1.509 -2.752 46 . 52002 GNP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 18.375 . 31.513 . 16.056 . -2.166 -0.630 -8.797 47 . 52002 GNP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 18.992 . 32.991 . 19.048 . 0.786 -2.419 -8.210 48 . 52002 GNP HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 19.471 . 33.029 . 17.420 . -0.421 -2.092 -9.332 49 . 52002 GNP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G N N 1 . 52002 GNP 2 . SING PG O2G N N 2 . 52002 GNP 3 . SING PG O3G N N 3 . 52002 GNP 4 . SING PG N3B N N 4 . 52002 GNP 5 . SING O2G HOG2 N N 5 . 52002 GNP 6 . SING O3G HOG3 N N 6 . 52002 GNP 7 . SING N3B PB N N 7 . 52002 GNP 8 . SING N3B HNB3 N N 8 . 52002 GNP 9 . DOUB PB O1B N N 9 . 52002 GNP 10 . SING PB O2B N N 10 . 52002 GNP 11 . SING PB O3A N N 11 . 52002 GNP 12 . SING O2B HOB2 N N 12 . 52002 GNP 13 . SING O3A PA N N 13 . 52002 GNP 14 . DOUB PA O1A N N 14 . 52002 GNP 15 . SING PA O2A N N 15 . 52002 GNP 16 . SING PA O5' N N 16 . 52002 GNP 17 . SING O2A HOA2 N N 17 . 52002 GNP 18 . SING O5' C5' N N 18 . 52002 GNP 19 . SING C5' C4' N N 19 . 52002 GNP 20 . SING C5' H5'2 N N 20 . 52002 GNP 21 . SING C5' H5'1 N N 21 . 52002 GNP 22 . SING C4' O4' N N 22 . 52002 GNP 23 . SING C4' C3' N N 23 . 52002 GNP 24 . SING C4' H4' N N 24 . 52002 GNP 25 . SING O4' C1' N N 25 . 52002 GNP 26 . SING C3' O3' N N 26 . 52002 GNP 27 . SING C3' C2' N N 27 . 52002 GNP 28 . SING C3' H3' N N 28 . 52002 GNP 29 . SING O3' HO3' N N 29 . 52002 GNP 30 . SING C2' O2' N N 30 . 52002 GNP 31 . SING C2' C1' N N 31 . 52002 GNP 32 . SING C2' H2' N N 32 . 52002 GNP 33 . SING O2' HO2' N N 33 . 52002 GNP 34 . SING C1' N9 N N 34 . 52002 GNP 35 . SING C1' H1' N N 35 . 52002 GNP 36 . SING N9 C8 Y N 36 . 52002 GNP 37 . SING N9 C4 Y N 37 . 52002 GNP 38 . DOUB C8 N7 Y N 38 . 52002 GNP 39 . SING C8 H8 N N 39 . 52002 GNP 40 . SING N7 C5 Y N 40 . 52002 GNP 41 . SING C5 C6 Y N 41 . 52002 GNP 42 . DOUB C5 C4 Y N 42 . 52002 GNP 43 . DOUB C6 O6 N N 43 . 52002 GNP 44 . SING C6 N1 Y N 44 . 52002 GNP 45 . SING N1 C2 Y N 45 . 52002 GNP 46 . SING N1 HN1 N N 46 . 52002 GNP 47 . SING C2 N2 N N 47 . 52002 GNP 48 . DOUB C2 N3 Y N 48 . 52002 GNP 49 . SING N2 HN21 N N 49 . 52002 GNP 50 . SING N2 HN22 N N 50 . 52002 GNP 51 . SING N3 C4 Y N 51 . 52002 GNP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 52002 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Mg/q+2 InChI InChI 1.03 52002 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 52002 MG [Mg++] SMILES CACTVS 3.341 52002 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 52002 MG [Mg+2] SMILES ACDLabs 10.04 52002 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 52002 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52002 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 52002 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52002 MG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID MG MG MG MG . MG . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 52002 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52002 _Sample.ID 1 _Sample.Name [13C/15N]-KRas4a(1-169)-GMPPNP _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 KRAS4a(1-169) '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.42 . . mM .05 . . . 52002 1 2 GNP 'natural abundance' . . 2 $entity_GNP . . 0.8 . . mM .05 . . . 52002 1 3 'Magnesium ion' 'natural abundance' . . 3 $entity_MG . . 0.8 . . mM .05 . . . 52002 1 4 Hepes 'natural abundance' . . . . . . 20 . . mM . . . . 52002 1 5 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 52002 1 6 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 52002 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52002 _Sample_condition_list.ID 1 _Sample_condition_list.Name bb _Sample_condition_list.Details '20mM Hepes, 150 mM NaCl, 1 mM TCEP, 5% D2O' 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' 20 1 mM 52002 1 pH 7.4 .05 pH 52002 1 pressure 1 . atm 52002 1 temperature 298 .1 K 52002 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52002 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52002 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52002 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52002 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52002 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52002 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52002 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52002 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52002 1 4 '3D C(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52002 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52002 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'water IUPAC' _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 . . . . . 52002 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52002 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52002 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52002 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name bb _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.015 _Assigned_chem_shift_list.Chem_shift_13C_err 0.15 _Assigned_chem_shift_list.Chem_shift_15N_err 0.15 _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 ; The generic precision in measuring standard protein 3D experiments: 0.01-0.02 ppm for 1H and 0.1-0.2 ppm for 13C and 15N. ; _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 2 '3D CBCA(CO)NH' . . . 52002 1 3 '3D HNCACB' . . . 52002 1 4 '3D C(CO)NH' . . . 52002 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52002 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 1 1 MET CA C 13 55.549 0.00 . 1 . . . . . 1 MET CA . 52002 1 2 . 1 . 1 2 2 THR H H 1 8.602 0.00 . 1 . . . . . 2 THR H . 52002 1 3 . 1 . 1 2 2 THR CA C 13 63.142 0.00 . 1 . . . . . 2 THR CA . 52002 1 4 . 1 . 1 2 2 THR N N 15 122.077 0.01 . 1 . . . . . 2 THR N . 52002 1 5 . 1 . 1 3 3 GLU H H 1 8.383 0.00 . 1 . . . . . 3 GLU H . 52002 1 6 . 1 . 1 3 3 GLU CA C 13 54.583 0.00 . 1 . . . . . 3 GLU CA . 52002 1 7 . 1 . 1 3 3 GLU N N 15 126.145 0.02 . 1 . . . . . 3 GLU N . 52002 1 8 . 1 . 1 4 4 TYR H H 1 8.599 0.00 . 1 . . . . . 4 TYR H . 52002 1 9 . 1 . 1 4 4 TYR CA C 13 57.406 0.00 . 1 . . . . . 4 TYR CA . 52002 1 10 . 1 . 1 4 4 TYR N N 15 121.418 0.00 . 1 . . . . . 4 TYR N . 52002 1 11 . 1 . 1 5 5 LYS H H 1 9.130 0.00 . 1 . . . . . 5 LYS H . 52002 1 12 . 1 . 1 5 5 LYS CA C 13 55.627 0.00 . 1 . . . . . 5 LYS CA . 52002 1 13 . 1 . 1 5 5 LYS N N 15 123.883 0.01 . 1 . . . . . 5 LYS N . 52002 1 14 . 1 . 1 6 6 LEU H H 1 9.255 0.00 . 1 . . . . . 6 LEU H . 52002 1 15 . 1 . 1 6 6 LEU CA C 13 53.190 0.00 . 1 . . . . . 6 LEU CA . 52002 1 16 . 1 . 1 6 6 LEU N N 15 125.920 0.00 . 1 . . . . . 6 LEU N . 52002 1 17 . 1 . 1 7 7 VAL H H 1 8.081 0.00 . 1 . . . . . 7 VAL H . 52002 1 18 . 1 . 1 7 7 VAL CA C 13 60.859 0.00 . 1 . . . . . 7 VAL CA . 52002 1 19 . 1 . 1 7 7 VAL N N 15 121.944 0.02 . 1 . . . . . 7 VAL N . 52002 1 20 . 1 . 1 8 8 VAL H H 1 8.839 0.00 . 1 . . . . . 8 VAL H . 52002 1 21 . 1 . 1 8 8 VAL CA C 13 62.085 0.00 . 1 . . . . . 8 VAL CA . 52002 1 22 . 1 . 1 8 8 VAL N N 15 129.419 0.00 . 1 . . . . . 8 VAL N . 52002 1 23 . 1 . 1 9 9 VAL H H 1 9.060 0.00 . 1 . . . . . 9 VAL H . 52002 1 24 . 1 . 1 9 9 VAL N N 15 120.243 0.00 . 1 . . . . . 9 VAL N . 52002 1 25 . 1 . 1 21 21 ILE CA C 13 64.501 0.00 . 1 . . . . . 21 ILE CA . 52002 1 26 . 1 . 1 22 22 GLN H H 1 7.854 0.00 . 1 . . . . . 22 GLN H . 52002 1 27 . 1 . 1 22 22 GLN CA C 13 59.256 0.00 . 1 . . . . . 22 GLN CA . 52002 1 28 . 1 . 1 22 22 GLN N N 15 120.791 0.00 . 1 . . . . . 22 GLN N . 52002 1 29 . 1 . 1 23 23 LEU H H 1 7.593 0.00 . 1 . . . . . 23 LEU H . 52002 1 30 . 1 . 1 23 23 LEU CA C 13 58.123 0.00 . 1 . . . . . 23 LEU CA . 52002 1 31 . 1 . 1 23 23 LEU N N 15 120.588 0.01 . 1 . . . . . 23 LEU N . 52002 1 32 . 1 . 1 24 24 ILE H H 1 8.142 0.00 . 1 . . . . . 24 ILE H . 52002 1 33 . 1 . 1 24 24 ILE CA C 13 61.969 0.00 . 1 . . . . . 24 ILE CA . 52002 1 34 . 1 . 1 24 24 ILE N N 15 114.189 0.00 . 1 . . . . . 24 ILE N . 52002 1 35 . 1 . 1 25 25 GLN H H 1 8.912 0.00 . 1 . . . . . 25 GLN H . 52002 1 36 . 1 . 1 25 25 GLN CA C 13 55.235 0.00 . 1 . . . . . 25 GLN CA . 52002 1 37 . 1 . 1 25 25 GLN N N 15 116.198 0.01 . 1 . . . . . 25 GLN N . 52002 1 38 . 1 . 1 26 26 ASN H H 1 7.924 0.01 . 1 . . . . . 26 ASN H . 52002 1 39 . 1 . 1 26 26 ASN CA C 13 54.529 0.00 . 1 . . . . . 26 ASN CA . 52002 1 40 . 1 . 1 26 26 ASN N N 15 116.686 0.01 . 1 . . . . . 26 ASN N . 52002 1 41 . 1 . 1 27 27 HIS H H 1 6.707 0.00 . 1 . . . . . 27 HIS H . 52002 1 42 . 1 . 1 27 27 HIS CA C 13 54.720 0.00 . 1 . . . . . 27 HIS CA . 52002 1 43 . 1 . 1 27 27 HIS N N 15 112.371 0.02 . 1 . . . . . 27 HIS N . 52002 1 44 . 1 . 1 28 28 PHE H H 1 8.365 0.01 . 1 . . . . . 28 PHE H . 52002 1 45 . 1 . 1 28 28 PHE N N 15 122.362 0.02 . 1 . . . . . 28 PHE N . 52002 1 46 . 1 . 1 41 41 ARG CB C 13 44.328 0.10 . 1 . . . . . 41 ARG CB . 52002 1 47 . 1 . 1 42 42 LYS H H 1 8.738 0.00 . 1 . . . . . 42 LYS H . 52002 1 48 . 1 . 1 42 42 LYS CA C 13 55.709 0.00 . 1 . . . . . 42 LYS CA . 52002 1 49 . 1 . 1 42 42 LYS N N 15 123.249 0.01 . 1 . . . . . 42 LYS N . 52002 1 50 . 1 . 1 43 43 GLN H H 1 8.846 0.00 . 1 . . . . . 43 GLN H . 52002 1 51 . 1 . 1 43 43 GLN CA C 13 55.257 0.00 . 1 . . . . . 43 GLN CA . 52002 1 52 . 1 . 1 43 43 GLN N N 15 129.042 0.00 . 1 . . . . . 43 GLN N . 52002 1 53 . 1 . 1 44 44 VAL H H 1 9.057 0.00 . 1 . . . . . 44 VAL H . 52002 1 54 . 1 . 1 44 44 VAL CA C 13 59.562 0.00 . 1 . . . . . 44 VAL CA . 52002 1 55 . 1 . 1 44 44 VAL N N 15 121.781 0.00 . 1 . . . . . 44 VAL N . 52002 1 56 . 1 . 1 45 45 VAL H H 1 8.083 0.00 . 1 . . . . . 45 VAL H . 52002 1 57 . 1 . 1 45 45 VAL CA C 13 61.627 0.00 . 1 . . . . . 45 VAL CA . 52002 1 58 . 1 . 1 45 45 VAL N N 15 122.245 0.01 . 1 . . . . . 45 VAL N . 52002 1 59 . 1 . 1 46 46 ILE H H 1 8.370 0.00 . 1 . . . . . 46 ILE H . 52002 1 60 . 1 . 1 46 46 ILE CA C 13 60.348 0.00 . 1 . . . . . 46 ILE CA . 52002 1 61 . 1 . 1 46 46 ILE N N 15 126.197 0.04 . 1 . . . . . 46 ILE N . 52002 1 62 . 1 . 1 47 47 ASP H H 1 9.516 0.00 . 1 . . . . . 47 ASP H . 52002 1 63 . 1 . 1 47 47 ASP CA C 13 55.268 0.00 . 1 . . . . . 47 ASP CA . 52002 1 64 . 1 . 1 47 47 ASP N N 15 130.012 0.01 . 1 . . . . . 47 ASP N . 52002 1 65 . 1 . 1 48 48 GLY H H 1 8.259 0.00 . 1 . . . . . 48 GLY H . 52002 1 66 . 1 . 1 48 48 GLY CA C 13 45.361 0.00 . 1 . . . . . 48 GLY CA . 52002 1 67 . 1 . 1 48 48 GLY N N 15 103.434 0.01 . 1 . . . . . 48 GLY N . 52002 1 68 . 1 . 1 49 49 GLU H H 1 7.704 0.00 . 1 . . . . . 49 GLU H . 52002 1 69 . 1 . 1 49 49 GLU CA C 13 54.676 0.00 . 1 . . . . . 49 GLU CA . 52002 1 70 . 1 . 1 49 49 GLU N N 15 122.864 0.01 . 1 . . . . . 49 GLU N . 52002 1 71 . 1 . 1 50 50 THR H H 1 8.977 0.00 . 1 . . . . . 50 THR H . 52002 1 72 . 1 . 1 50 50 THR CA C 13 63.880 0.00 . 1 . . . . . 50 THR CA . 52002 1 73 . 1 . 1 50 50 THR N N 15 125.514 0.00 . 1 . . . . . 50 THR N . 52002 1 74 . 1 . 1 51 51 CYS H H 1 9.356 0.00 . 1 . . . . . 51 CYS H . 52002 1 75 . 1 . 1 51 51 CYS CA C 13 56.641 0.00 . 1 . . . . . 51 CYS CA . 52002 1 76 . 1 . 1 51 51 CYS N N 15 125.116 0.01 . 1 . . . . . 51 CYS N . 52002 1 77 . 1 . 1 52 52 LEU H H 1 8.861 0.00 . 1 . . . . . 52 LEU H . 52002 1 78 . 1 . 1 52 52 LEU CA C 13 53.450 0.00 . 1 . . . . . 52 LEU CA . 52002 1 79 . 1 . 1 52 52 LEU N N 15 122.972 0.00 . 1 . . . . . 52 LEU N . 52002 1 80 . 1 . 1 53 53 LEU H H 1 9.073 0.00 . 1 . . . . . 53 LEU H . 52002 1 81 . 1 . 1 53 53 LEU N N 15 124.062 0.01 . 1 . . . . . 53 LEU N . 52002 1 82 . 1 . 1 54 54 ASP CA C 13 53.225 0.00 . 1 . . . . . 54 ASP CA . 52002 1 83 . 1 . 1 55 55 ILE H H 1 9.218 0.00 . 1 . . . . . 55 ILE H . 52002 1 84 . 1 . 1 55 55 ILE N N 15 124.118 0.00 . 1 . . . . . 55 ILE N . 52002 1 85 . 1 . 1 73 73 ARG CA C 13 59.593 0.00 . 1 . . . . . 73 ARG CA . 52002 1 86 . 1 . 1 74 74 THR H H 1 7.569 0.00 . 1 . . . . . 74 THR H . 52002 1 87 . 1 . 1 74 74 THR CA C 13 63.188 0.00 . 1 . . . . . 74 THR CA . 52002 1 88 . 1 . 1 74 74 THR N N 15 108.558 0.01 . 1 . . . . . 74 THR N . 52002 1 89 . 1 . 1 75 75 GLY H H 1 7.817 0.00 . 1 . . . . . 75 GLY H . 52002 1 90 . 1 . 1 75 75 GLY N N 15 107.769 0.01 . 1 . . . . . 75 GLY N . 52002 1 91 . 1 . 1 76 76 GLU CA C 13 56.593 0.00 . 1 . . . . . 76 GLU CA . 52002 1 92 . 1 . 1 77 77 GLY H H 1 7.165 0.00 . 1 . . . . . 77 GLY H . 52002 1 93 . 1 . 1 77 77 GLY CA C 13 45.413 0.00 . 1 . . . . . 77 GLY CA . 52002 1 94 . 1 . 1 77 77 GLY N N 15 101.024 0.00 . 1 . . . . . 77 GLY N . 52002 1 95 . 1 . 1 78 78 PHE H H 1 8.137 0.00 . 1 . . . . . 78 PHE H . 52002 1 96 . 1 . 1 78 78 PHE CA C 13 57.150 0.00 . 1 . . . . . 78 PHE CA . 52002 1 97 . 1 . 1 78 78 PHE N N 15 120.862 0.01 . 1 . . . . . 78 PHE N . 52002 1 98 . 1 . 1 79 79 LEU H H 1 9.277 0.00 . 1 . . . . . 79 LEU H . 52002 1 99 . 1 . 1 79 79 LEU CA C 13 53.793 0.00 . 1 . . . . . 79 LEU CA . 52002 1 100 . 1 . 1 79 79 LEU N N 15 128.127 0.01 . 1 . . . . . 79 LEU N . 52002 1 101 . 1 . 1 80 80 CYS H H 1 8.777 0.00 . 1 . . . . . 80 CYS H . 52002 1 102 . 1 . 1 80 80 CYS CA C 13 57.839 0.00 . 1 . . . . . 80 CYS CA . 52002 1 103 . 1 . 1 80 80 CYS N N 15 125.138 0.01 . 1 . . . . . 80 CYS N . 52002 1 104 . 1 . 1 81 81 VAL H H 1 9.116 0.00 . 1 . . . . . 81 VAL H . 52002 1 105 . 1 . 1 81 81 VAL CA C 13 61.286 0.00 . 1 . . . . . 81 VAL CA . 52002 1 106 . 1 . 1 81 81 VAL N N 15 126.305 0.01 . 1 . . . . . 81 VAL N . 52002 1 107 . 1 . 1 82 82 PHE H H 1 9.343 0.00 . 1 . . . . . 82 PHE H . 52002 1 108 . 1 . 1 82 82 PHE CA C 13 55.248 0.00 . 1 . . . . . 82 PHE CA . 52002 1 109 . 1 . 1 82 82 PHE N N 15 123.721 0.00 . 1 . . . . . 82 PHE N . 52002 1 110 . 1 . 1 83 83 ALA H H 1 8.768 0.00 . 1 . . . . . 83 ALA H . 52002 1 111 . 1 . 1 83 83 ALA CA C 13 49.798 0.00 . 1 . . . . . 83 ALA CA . 52002 1 112 . 1 . 1 83 83 ALA N N 15 121.434 0.00 . 1 . . . . . 83 ALA N . 52002 1 113 . 1 . 1 84 84 ILE H H 1 8.391 0.00 . 1 . . . . . 84 ILE H . 52002 1 114 . 1 . 1 84 84 ILE CA C 13 63.539 0.00 . 1 . . . . . 84 ILE CA . 52002 1 115 . 1 . 1 84 84 ILE N N 15 113.226 0.02 . 1 . . . . . 84 ILE N . 52002 1 116 . 1 . 1 85 85 ASN H H 1 7.899 0.00 . 1 . . . . . 85 ASN H . 52002 1 117 . 1 . 1 85 85 ASN CA C 13 52.212 0.00 . 1 . . . . . 85 ASN CA . 52002 1 118 . 1 . 1 85 85 ASN N N 15 116.996 0.01 . 1 . . . . . 85 ASN N . 52002 1 119 . 1 . 1 86 86 ASN H H 1 7.842 0.00 . 1 . . . . . 86 ASN H . 52002 1 120 . 1 . 1 86 86 ASN N N 15 118.988 0.01 . 1 . . . . . 86 ASN N . 52002 1 121 . 1 . 1 87 87 THR CA C 13 66.842 0.00 . 1 . . . . . 87 THR CA . 52002 1 122 . 1 . 1 88 88 LYS H H 1 8.433 0.00 . 1 . . . . . 88 LYS H . 52002 1 123 . 1 . 1 88 88 LYS CA C 13 59.534 0.00 . 1 . . . . . 88 LYS CA . 52002 1 124 . 1 . 1 88 88 LYS N N 15 124.246 0.00 . 1 . . . . . 88 LYS N . 52002 1 125 . 1 . 1 89 89 SER H H 1 7.967 0.00 . 1 . . . . . 89 SER H . 52002 1 126 . 1 . 1 89 89 SER CA C 13 61.661 0.00 . 1 . . . . . 89 SER CA . 52002 1 127 . 1 . 1 89 89 SER N N 15 114.314 0.01 . 1 . . . . . 89 SER N . 52002 1 128 . 1 . 1 90 90 PHE H H 1 7.427 0.00 . 1 . . . . . 90 PHE H . 52002 1 129 . 1 . 1 90 90 PHE CA C 13 59.905 0.00 . 1 . . . . . 90 PHE CA . 52002 1 130 . 1 . 1 90 90 PHE N N 15 124.868 0.01 . 1 . . . . . 90 PHE N . 52002 1 131 . 1 . 1 91 91 GLU H H 1 8.352 0.00 . 1 . . . . . 91 GLU H . 52002 1 132 . 1 . 1 91 91 GLU CA C 13 59.138 0.00 . 1 . . . . . 91 GLU CA . 52002 1 133 . 1 . 1 91 91 GLU N N 15 121.694 0.00 . 1 . . . . . 91 GLU N . 52002 1 134 . 1 . 1 92 92 ASP H H 1 8.564 0.00 . 1 . . . . . 92 ASP H . 52002 1 135 . 1 . 1 92 92 ASP CA C 13 56.281 0.00 . 1 . . . . . 92 ASP CA . 52002 1 136 . 1 . 1 92 92 ASP N N 15 117.234 0.01 . 1 . . . . . 92 ASP N . 52002 1 137 . 1 . 1 93 93 ILE H H 1 7.541 0.00 . 1 . . . . . 93 ILE H . 52002 1 138 . 1 . 1 93 93 ILE CA C 13 62.276 0.00 . 1 . . . . . 93 ILE CA . 52002 1 139 . 1 . 1 93 93 ILE N N 15 120.377 0.00 . 1 . . . . . 93 ILE N . 52002 1 140 . 1 . 1 94 94 HIS H H 1 7.641 0.00 . 1 . . . . . 94 HIS H . 52002 1 141 . 1 . 1 94 94 HIS N N 15 117.251 0.01 . 1 . . . . . 94 HIS N . 52002 1 142 . 1 . 1 95 95 HIS H H 1 7.115 0.00 . 1 . . . . . 95 HIS H . 52002 1 143 . 1 . 1 95 95 HIS CA C 13 58.630 0.00 . 1 . . . . . 95 HIS CA . 52002 1 144 . 1 . 1 95 95 HIS CB C 13 29.610 0.00 . 1 . . . . . 95 HIS CB . 52002 1 145 . 1 . 1 95 95 HIS N N 15 116.639 0.00 . 1 . . . . . 95 HIS N . 52002 1 146 . 1 . 1 96 96 TYR H H 1 7.746 0.00 . 1 . . . . . 96 TYR H . 52002 1 147 . 1 . 1 96 96 TYR CA C 13 63.355 0.00 . 1 . . . . . 96 TYR CA . 52002 1 148 . 1 . 1 96 96 TYR CB C 13 38.155 0.00 . 1 . . . . . 96 TYR CB . 52002 1 149 . 1 . 1 96 96 TYR N N 15 118.996 0.03 . 1 . . . . . 96 TYR N . 52002 1 150 . 1 . 1 100 100 ILE CA C 13 65.906 0.00 . 1 . . . . . 100 ILE CA . 52002 1 151 . 1 . 1 101 101 LYS H H 1 7.752 0.00 . 1 . . . . . 101 LYS H . 52002 1 152 . 1 . 1 101 101 LYS CA C 13 59.792 0.00 . 1 . . . . . 101 LYS CA . 52002 1 153 . 1 . 1 101 101 LYS N N 15 116.821 0.01 . 1 . . . . . 101 LYS N . 52002 1 154 . 1 . 1 102 102 ARG H H 1 7.684 0.00 . 1 . . . . . 102 ARG H . 52002 1 155 . 1 . 1 102 102 ARG N N 15 118.228 0.01 . 1 . . . . . 102 ARG N . 52002 1 156 . 1 . 1 103 103 VAL CA C 13 62.901 2.82 . 1 . . . . . 103 VAL CA . 52002 1 157 . 1 . 1 104 104 LYS H H 1 8.069 0.08 . 1 . . . . . 104 LYS H . 52002 1 158 . 1 . 1 104 104 LYS CA C 13 55.613 0.00 . 1 . . . . . 104 LYS CA . 52002 1 159 . 1 . 1 104 104 LYS N N 15 116.274 0.29 . 1 . . . . . 104 LYS N . 52002 1 160 . 1 . 1 105 105 ASP H H 1 7.901 0.00 . 1 . . . . . 105 ASP H . 52002 1 161 . 1 . 1 105 105 ASP CA C 13 54.607 0.00 . 1 . . . . . 105 ASP CA . 52002 1 162 . 1 . 1 105 105 ASP N N 15 120.883 0.00 . 1 . . . . . 105 ASP N . 52002 1 163 . 1 . 1 106 106 SER H H 1 7.622 0.00 . 1 . . . . . 106 SER H . 52002 1 164 . 1 . 1 106 106 SER CA C 13 57.254 0.00 . 1 . . . . . 106 SER CA . 52002 1 165 . 1 . 1 106 106 SER N N 15 109.279 0.00 . 1 . . . . . 106 SER N . 52002 1 166 . 1 . 1 107 107 GLU H H 1 8.444 0.00 . 1 . . . . . 107 GLU H . 52002 1 167 . 1 . 1 107 107 GLU CA C 13 56.730 0.00 . 1 . . . . . 107 GLU CA . 52002 1 168 . 1 . 1 107 107 GLU N N 15 121.544 0.00 . 1 . . . . . 107 GLU N . 52002 1 169 . 1 . 1 108 108 ASP H H 1 8.301 0.00 . 1 . . . . . 108 ASP H . 52002 1 170 . 1 . 1 108 108 ASP CA C 13 53.256 0.00 . 1 . . . . . 108 ASP CA . 52002 1 171 . 1 . 1 108 108 ASP N N 15 119.789 0.01 . 1 . . . . . 108 ASP N . 52002 1 172 . 1 . 1 109 109 VAL H H 1 7.473 0.00 . 1 . . . . . 109 VAL H . 52002 1 173 . 1 . 1 109 109 VAL N N 15 120.707 0.01 . 1 . . . . . 109 VAL N . 52002 1 174 . 1 . 1 110 110 PRO CA C 13 63.843 0.00 . 1 . . . . . 110 PRO CA . 52002 1 175 . 1 . 1 111 111 MET H H 1 8.184 0.00 . 1 . . . . . 111 MET H . 52002 1 176 . 1 . 1 111 111 MET CA C 13 55.109 0.00 . 1 . . . . . 111 MET CA . 52002 1 177 . 1 . 1 111 111 MET N N 15 122.327 0.01 . 1 . . . . . 111 MET N . 52002 1 178 . 1 . 1 112 112 VAL H H 1 8.130 0.00 . 1 . . . . . 112 VAL H . 52002 1 179 . 1 . 1 112 112 VAL CA C 13 61.187 0.00 . 1 . . . . . 112 VAL CA . 52002 1 180 . 1 . 1 112 112 VAL N N 15 118.862 0.01 . 1 . . . . . 112 VAL N . 52002 1 181 . 1 . 1 113 113 LEU H H 1 8.959 0.00 . 1 . . . . . 113 LEU H . 52002 1 182 . 1 . 1 113 113 LEU CA C 13 53.913 0.00 . 1 . . . . . 113 LEU CA . 52002 1 183 . 1 . 1 113 113 LEU N N 15 129.070 0.01 . 1 . . . . . 113 LEU N . 52002 1 184 . 1 . 1 114 114 VAL H H 1 9.277 0.00 . 1 . . . . . 114 VAL H . 52002 1 185 . 1 . 1 114 114 VAL CA C 13 60.076 0.00 . 1 . . . . . 114 VAL CA . 52002 1 186 . 1 . 1 114 114 VAL N N 15 128.144 0.01 . 1 . . . . . 114 VAL N . 52002 1 187 . 1 . 1 115 115 GLY H H 1 8.373 0.00 . 1 . . . . . 115 GLY H . 52002 1 188 . 1 . 1 115 115 GLY CA C 13 45.617 0.00 . 1 . . . . . 115 GLY CA . 52002 1 189 . 1 . 1 115 115 GLY N N 15 113.409 0.01 . 1 . . . . . 115 GLY N . 52002 1 190 . 1 . 1 116 116 ASN H H 1 8.861 0.00 . 1 . . . . . 116 ASN H . 52002 1 191 . 1 . 1 116 116 ASN CA C 13 51.519 0.00 . 1 . . . . . 116 ASN CA . 52002 1 192 . 1 . 1 116 116 ASN N N 15 121.411 0.00 . 1 . . . . . 116 ASN N . 52002 1 193 . 1 . 1 117 117 LYS H H 1 7.284 0.00 . 1 . . . . . 117 LYS H . 52002 1 194 . 1 . 1 117 117 LYS CA C 13 57.332 0.00 . 1 . . . . . 117 LYS CA . 52002 1 195 . 1 . 1 117 117 LYS N N 15 111.678 0.01 . 1 . . . . . 117 LYS N . 52002 1 196 . 1 . 1 118 118 CYS H H 1 8.671 0.00 . 1 . . . . . 118 CYS H . 52002 1 197 . 1 . 1 118 118 CYS CA C 13 60.630 0.00 . 1 . . . . . 118 CYS CA . 52002 1 198 . 1 . 1 118 118 CYS N N 15 114.056 0.02 . 1 . . . . . 118 CYS N . 52002 1 199 . 1 . 1 119 119 ASP H H 1 8.585 0.00 . 1 . . . . . 119 ASP H . 52002 1 200 . 1 . 1 119 119 ASP CA C 13 54.005 0.00 . 1 . . . . . 119 ASP CA . 52002 1 201 . 1 . 1 119 119 ASP N N 15 117.441 0.02 . 1 . . . . . 119 ASP N . 52002 1 202 . 1 . 1 120 120 LEU H H 1 7.772 0.00 . 1 . . . . . 120 LEU H . 52002 1 203 . 1 . 1 120 120 LEU N N 15 121.402 0.00 . 1 . . . . . 120 LEU N . 52002 1 204 . 1 . 1 121 121 PRO CA C 13 63.397 0.00 . 1 . . . . . 121 PRO CA . 52002 1 205 . 1 . 1 122 122 SER H H 1 7.227 0.00 . 1 . . . . . 122 SER H . 52002 1 206 . 1 . 1 122 122 SER CA C 13 56.356 0.00 . 1 . . . . . 122 SER CA . 52002 1 207 . 1 . 1 122 122 SER N N 15 113.326 0.01 . 1 . . . . . 122 SER N . 52002 1 208 . 1 . 1 123 123 ARG H H 1 7.783 0.00 . 1 . . . . . 123 ARG H . 52002 1 209 . 1 . 1 123 123 ARG CA C 13 55.981 0.00 . 1 . . . . . 123 ARG CA . 52002 1 210 . 1 . 1 123 123 ARG N N 15 119.981 0.01 . 1 . . . . . 123 ARG N . 52002 1 211 . 1 . 1 124 124 THR H H 1 9.091 0.00 . 1 . . . . . 124 THR H . 52002 1 212 . 1 . 1 124 124 THR CA C 13 61.778 0.00 . 1 . . . . . 124 THR CA . 52002 1 213 . 1 . 1 124 124 THR N N 15 114.198 0.00 . 1 . . . . . 124 THR N . 52002 1 214 . 1 . 1 125 125 VAL H H 1 7.540 0.00 . 1 . . . . . 125 VAL H . 52002 1 215 . 1 . 1 125 125 VAL CA C 13 61.404 0.00 . 1 . . . . . 125 VAL CA . 52002 1 216 . 1 . 1 125 125 VAL N N 15 124.207 0.01 . 1 . . . . . 125 VAL N . 52002 1 217 . 1 . 1 126 126 ASP H H 1 8.625 0.00 . 1 . . . . . 126 ASP H . 52002 1 218 . 1 . 1 126 126 ASP CA C 13 54.364 0.00 . 1 . . . . . 126 ASP CA . 52002 1 219 . 1 . 1 126 126 ASP N N 15 128.630 0.00 . 1 . . . . . 126 ASP N . 52002 1 220 . 1 . 1 127 127 THR H H 1 8.750 0.00 . 1 . . . . . 127 THR H . 52002 1 221 . 1 . 1 127 127 THR CA C 13 67.395 0.00 . 1 . . . . . 127 THR CA . 52002 1 222 . 1 . 1 127 127 THR N N 15 121.986 0.01 . 1 . . . . . 127 THR N . 52002 1 223 . 1 . 1 128 128 LYS H H 1 8.413 0.00 . 1 . . . . . 128 LYS H . 52002 1 224 . 1 . 1 128 128 LYS CA C 13 59.480 0.00 . 1 . . . . . 128 LYS CA . 52002 1 225 . 1 . 1 128 128 LYS N N 15 120.139 0.01 . 1 . . . . . 128 LYS N . 52002 1 226 . 1 . 1 129 129 GLN H H 1 7.245 0.00 . 1 . . . . . 129 GLN H . 52002 1 227 . 1 . 1 129 129 GLN CA C 13 58.603 0.00 . 1 . . . . . 129 GLN CA . 52002 1 228 . 1 . 1 129 129 GLN N N 15 117.382 0.01 . 1 . . . . . 129 GLN N . 52002 1 229 . 1 . 1 130 130 ALA H H 1 7.057 0.00 . 1 . . . . . 130 ALA H . 52002 1 230 . 1 . 1 130 130 ALA CA C 13 54.840 0.00 . 1 . . . . . 130 ALA CA . 52002 1 231 . 1 . 1 130 130 ALA N N 15 122.505 0.01 . 1 . . . . . 130 ALA N . 52002 1 232 . 1 . 1 131 131 GLN H H 1 8.451 0.00 . 1 . . . . . 131 GLN H . 52002 1 233 . 1 . 1 131 131 GLN CA C 13 58.936 0.00 . 1 . . . . . 131 GLN CA . 52002 1 234 . 1 . 1 131 131 GLN N N 15 118.120 0.01 . 1 . . . . . 131 GLN N . 52002 1 235 . 1 . 1 132 132 ASP H H 1 8.491 0.00 . 1 . . . . . 132 ASP H . 52002 1 236 . 1 . 1 132 132 ASP CA C 13 57.255 0.00 . 1 . . . . . 132 ASP CA . 52002 1 237 . 1 . 1 132 132 ASP N N 15 120.376 0.00 . 1 . . . . . 132 ASP N . 52002 1 238 . 1 . 1 133 133 LEU H H 1 7.498 0.00 . 1 . . . . . 133 LEU H . 52002 1 239 . 1 . 1 133 133 LEU CA C 13 57.828 0.00 . 1 . . . . . 133 LEU CA . 52002 1 240 . 1 . 1 133 133 LEU N N 15 123.546 0.01 . 1 . . . . . 133 LEU N . 52002 1 241 . 1 . 1 134 134 ALA H H 1 8.244 0.00 . 1 . . . . . 134 ALA H . 52002 1 242 . 1 . 1 134 134 ALA CA C 13 55.841 0.00 . 1 . . . . . 134 ALA CA . 52002 1 243 . 1 . 1 134 134 ALA N N 15 121.429 0.00 . 1 . . . . . 134 ALA N . 52002 1 244 . 1 . 1 135 135 ARG H H 1 8.436 0.00 . 1 . . . . . 135 ARG H . 52002 1 245 . 1 . 1 135 135 ARG CA C 13 59.367 0.00 . 1 . . . . . 135 ARG CA . 52002 1 246 . 1 . 1 135 135 ARG N N 15 118.233 0.01 . 1 . . . . . 135 ARG N . 52002 1 247 . 1 . 1 136 136 SER H H 1 7.915 0.00 . 1 . . . . . 136 SER H . 52002 1 248 . 1 . 1 136 136 SER CA C 13 61.535 0.00 . 1 . . . . . 136 SER CA . 52002 1 249 . 1 . 1 136 136 SER N N 15 117.625 0.01 . 1 . . . . . 136 SER N . 52002 1 250 . 1 . 1 137 137 TYR H H 1 7.642 0.00 . 1 . . . . . 137 TYR H . 52002 1 251 . 1 . 1 137 137 TYR CA C 13 54.843 0.00 . 1 . . . . . 137 TYR CA . 52002 1 252 . 1 . 1 137 137 TYR N N 15 119.854 0.00 . 1 . . . . . 137 TYR N . 52002 1 253 . 1 . 1 138 138 GLY H H 1 8.297 0.00 . 1 . . . . . 138 GLY H . 52002 1 254 . 1 . 1 138 138 GLY CA C 13 46.489 0.00 . 1 . . . . . 138 GLY CA . 52002 1 255 . 1 . 1 138 138 GLY N N 15 110.814 0.01 . 1 . . . . . 138 GLY N . 52002 1 256 . 1 . 1 139 139 ILE H H 1 7.989 0.00 . 1 . . . . . 139 ILE H . 52002 1 257 . 1 . 1 139 139 ILE N N 15 112.603 0.01 . 1 . . . . . 139 ILE N . 52002 1 258 . 1 . 1 140 140 PRO CA C 13 62.429 0.00 . 1 . . . . . 140 PRO CA . 52002 1 259 . 1 . 1 141 141 PHE H H 1 8.288 0.00 . 1 . . . . . 141 PHE H . 52002 1 260 . 1 . 1 141 141 PHE CA C 13 54.677 0.00 . 1 . . . . . 141 PHE CA . 52002 1 261 . 1 . 1 141 141 PHE N N 15 120.224 0.00 . 1 . . . . . 141 PHE N . 52002 1 262 . 1 . 1 142 142 ILE H H 1 8.432 0.00 . 1 . . . . . 142 ILE H . 52002 1 263 . 1 . 1 142 142 ILE CA C 13 59.604 0.00 . 1 . . . . . 142 ILE CA . 52002 1 264 . 1 . 1 142 142 ILE N N 15 130.291 0.01 . 1 . . . . . 142 ILE N . 52002 1 265 . 1 . 1 143 143 GLU H H 1 7.948 0.00 . 1 . . . . . 143 GLU H . 52002 1 266 . 1 . 1 143 143 GLU CA C 13 55.270 0.00 . 1 . . . . . 143 GLU CA . 52002 1 267 . 1 . 1 143 143 GLU N N 15 125.628 0.01 . 1 . . . . . 143 GLU N . 52002 1 268 . 1 . 1 144 144 THR H H 1 8.670 0.00 . 1 . . . . . 144 THR H . 52002 1 269 . 1 . 1 144 144 THR CA C 13 59.836 0.00 . 1 . . . . . 144 THR CA . 52002 1 270 . 1 . 1 144 144 THR N N 15 112.447 0.02 . 1 . . . . . 144 THR N . 52002 1 271 . 1 . 1 145 145 SER H H 1 8.173 0.00 . 1 . . . . . 145 SER H . 52002 1 272 . 1 . 1 145 145 SER CA C 13 57.750 0.00 . 1 . . . . . 145 SER CA . 52002 1 273 . 1 . 1 145 145 SER N N 15 111.394 0.00 . 1 . . . . . 145 SER N . 52002 1 274 . 1 . 1 146 146 ALA H H 1 9.130 0.00 . 1 . . . . . 146 ALA H . 52002 1 275 . 1 . 1 146 146 ALA CA C 13 54.646 0.00 . 1 . . . . . 146 ALA CA . 52002 1 276 . 1 . 1 146 146 ALA N N 15 132.352 0.01 . 1 . . . . . 146 ALA N . 52002 1 277 . 1 . 1 147 147 LYS H H 1 7.007 0.00 . 1 . . . . . 147 LYS H . 52002 1 278 . 1 . 1 147 147 LYS CA C 13 58.304 0.00 . 1 . . . . . 147 LYS CA . 52002 1 279 . 1 . 1 147 147 LYS N N 15 116.805 0.01 . 1 . . . . . 147 LYS N . 52002 1 280 . 1 . 1 148 148 THR H H 1 7.663 0.00 . 1 . . . . . 148 THR H . 52002 1 281 . 1 . 1 148 148 THR CA C 13 60.861 0.00 . 1 . . . . . 148 THR CA . 52002 1 282 . 1 . 1 148 148 THR N N 15 105.885 0.01 . 1 . . . . . 148 THR N . 52002 1 283 . 1 . 1 149 149 ARG H H 1 7.434 0.00 . 1 . . . . . 149 ARG H . 52002 1 284 . 1 . 1 149 149 ARG CA C 13 58.612 0.00 . 1 . . . . . 149 ARG CA . 52002 1 285 . 1 . 1 149 149 ARG N N 15 120.587 0.04 . 1 . . . . . 149 ARG N . 52002 1 286 . 1 . 1 150 150 GLN H H 1 7.946 0.00 . 1 . . . . . 150 GLN H . 52002 1 287 . 1 . 1 150 150 GLN CA C 13 57.168 0.00 . 1 . . . . . 150 GLN CA . 52002 1 288 . 1 . 1 150 150 GLN N N 15 122.612 0.01 . 1 . . . . . 150 GLN N . 52002 1 289 . 1 . 1 151 151 ARG H H 1 9.120 0.00 . 1 . . . . . 151 ARG H . 52002 1 290 . 1 . 1 151 151 ARG CA C 13 58.396 0.00 . 1 . . . . . 151 ARG CA . 52002 1 291 . 1 . 1 151 151 ARG N N 15 119.327 0.01 . 1 . . . . . 151 ARG N . 52002 1 292 . 1 . 1 152 152 VAL H H 1 7.348 0.00 . 1 . . . . . 152 VAL H . 52002 1 293 . 1 . 1 152 152 VAL CA C 13 67.834 0.00 . 1 . . . . . 152 VAL CA . 52002 1 294 . 1 . 1 152 152 VAL N N 15 119.683 0.01 . 1 . . . . . 152 VAL N . 52002 1 295 . 1 . 1 153 153 GLU H H 1 8.186 0.00 . 1 . . . . . 153 GLU H . 52002 1 296 . 1 . 1 153 153 GLU CA C 13 60.597 0.00 . 1 . . . . . 153 GLU CA . 52002 1 297 . 1 . 1 153 153 GLU N N 15 117.147 0.01 . 1 . . . . . 153 GLU N . 52002 1 298 . 1 . 1 154 154 ASP H H 1 7.809 0.00 . 1 . . . . . 154 ASP H . 52002 1 299 . 1 . 1 154 154 ASP CA C 13 57.097 0.00 . 1 . . . . . 154 ASP CA . 52002 1 300 . 1 . 1 154 154 ASP N N 15 114.888 0.01 . 1 . . . . . 154 ASP N . 52002 1 301 . 1 . 1 155 155 ALA H H 1 8.037 0.00 . 1 . . . . . 155 ALA H . 52002 1 302 . 1 . 1 155 155 ALA CA C 13 56.331 0.00 . 1 . . . . . 155 ALA CA . 52002 1 303 . 1 . 1 155 155 ALA N N 15 123.464 0.00 . 1 . . . . . 155 ALA N . 52002 1 304 . 1 . 1 156 156 PHE H H 1 7.131 0.00 . 1 . . . . . 156 PHE H . 52002 1 305 . 1 . 1 156 156 PHE CA C 13 62.915 0.00 . 1 . . . . . 156 PHE CA . 52002 1 306 . 1 . 1 156 156 PHE N N 15 112.812 0.01 . 1 . . . . . 156 PHE N . 52002 1 307 . 1 . 1 157 157 TYR H H 1 9.614 0.00 . 1 . . . . . 157 TYR H . 52002 1 308 . 1 . 1 157 157 TYR CA C 13 58.163 0.00 . 1 . . . . . 157 TYR CA . 52002 1 309 . 1 . 1 157 157 TYR N N 15 119.405 0.01 . 1 . . . . . 157 TYR N . 52002 1 310 . 1 . 1 158 158 THR H H 1 8.404 0.00 . 1 . . . . . 158 THR H . 52002 1 311 . 1 . 1 158 158 THR CA C 13 67.955 0.00 . 1 . . . . . 158 THR CA . 52002 1 312 . 1 . 1 158 158 THR N N 15 117.093 0.01 . 1 . . . . . 158 THR N . 52002 1 313 . 1 . 1 159 159 LEU H H 1 7.142 0.00 . 1 . . . . . 159 LEU H . 52002 1 314 . 1 . 1 159 159 LEU CA C 13 58.019 0.00 . 1 . . . . . 159 LEU CA . 52002 1 315 . 1 . 1 159 159 LEU N N 15 121.715 0.02 . 1 . . . . . 159 LEU N . 52002 1 316 . 1 . 1 160 160 VAL H H 1 7.681 0.00 . 1 . . . . . 160 VAL H . 52002 1 317 . 1 . 1 160 160 VAL CA C 13 67.650 0.00 . 1 . . . . . 160 VAL CA . 52002 1 318 . 1 . 1 160 160 VAL N N 15 119.614 0.00 . 1 . . . . . 160 VAL N . 52002 1 319 . 1 . 1 161 161 ARG H H 1 8.014 0.00 . 1 . . . . . 161 ARG H . 52002 1 320 . 1 . 1 161 161 ARG CA C 13 60.911 0.00 . 1 . . . . . 161 ARG CA . 52002 1 321 . 1 . 1 161 161 ARG N N 15 118.329 0.00 . 1 . . . . . 161 ARG N . 52002 1 322 . 1 . 1 162 162 GLU H H 1 8.171 0.00 . 1 . . . . . 162 GLU H . 52002 1 323 . 1 . 1 162 162 GLU CA C 13 59.021 0.00 . 1 . . . . . 162 GLU CA . 52002 1 324 . 1 . 1 162 162 GLU N N 15 119.400 0.01 . 1 . . . . . 162 GLU N . 52002 1 325 . 1 . 1 163 163 ILE H H 1 8.345 0.00 . 1 . . . . . 163 ILE H . 52002 1 326 . 1 . 1 163 163 ILE CA C 13 66.189 0.00 . 1 . . . . . 163 ILE CA . 52002 1 327 . 1 . 1 163 163 ILE N N 15 121.980 0.01 . 1 . . . . . 163 ILE N . 52002 1 328 . 1 . 1 164 164 ARG H H 1 8.887 0.00 . 1 . . . . . 164 ARG H . 52002 1 329 . 1 . 1 164 164 ARG CA C 13 60.328 0.00 . 1 . . . . . 164 ARG CA . 52002 1 330 . 1 . 1 164 164 ARG N N 15 119.669 0.01 . 1 . . . . . 164 ARG N . 52002 1 331 . 1 . 1 165 165 GLN H H 1 7.829 0.00 . 1 . . . . . 165 GLN H . 52002 1 332 . 1 . 1 165 165 GLN CA C 13 58.352 0.00 . 1 . . . . . 165 GLN CA . 52002 1 333 . 1 . 1 165 165 GLN N N 15 115.686 0.01 . 1 . . . . . 165 GLN N . 52002 1 334 . 1 . 1 166 166 TYR H H 1 8.147 0.00 . 1 . . . . . 166 TYR H . 52002 1 335 . 1 . 1 166 166 TYR CA C 13 61.400 0.00 . 1 . . . . . 166 TYR CA . 52002 1 336 . 1 . 1 166 166 TYR N N 15 122.330 0.01 . 1 . . . . . 166 TYR N . 52002 1 337 . 1 . 1 167 167 ARG H H 1 8.218 0.00 . 1 . . . . . 167 ARG H . 52002 1 338 . 1 . 1 167 167 ARG CA C 13 58.351 0.00 . 1 . . . . . 167 ARG CA . 52002 1 339 . 1 . 1 167 167 ARG N N 15 117.480 0.01 . 1 . . . . . 167 ARG N . 52002 1 340 . 1 . 1 168 168 LEU H H 1 7.377 0.00 . 1 . . . . . 168 LEU H . 52002 1 341 . 1 . 1 168 168 LEU CA C 13 55.039 0.00 . 1 . . . . . 168 LEU CA . 52002 1 342 . 1 . 1 168 168 LEU N N 15 118.829 0.00 . 1 . . . . . 168 LEU N . 52002 1 343 . 1 . 1 169 169 LYS H H 1 7.312 0.00 . 1 . . . . . 169 LYS H . 52002 1 344 . 1 . 1 169 169 LYS N N 15 125.882 0.01 . 1 . . . . . 169 LYS N . 52002 1 stop_ save_