data_53733 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53733 _Entry.Title ; Backbone 1H, 15N, 13Ca and 13CO chemical shift assignments for the B-Raf RBD domain (155-227) in complex with human K-Ras4B (1-169) G12D mutant and GTP at physiological pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-04-24 _Entry.Accession_date 2026-04-24 _Entry.Last_release_date 2026-04-24 _Entry.Original_release_date 2026-04-24 _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 Xinyao Xiang . . . . 53733 2 Mamata Basnet . . . . 53733 3 Chunhua Yuan . . . . 53733 4 Lei Bruschweiler-li . . . . 53733 5 Rafael Bruschweiler . . . . 53733 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53733 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 142 53733 '15N chemical shifts' 68 53733 '1H chemical shifts' 68 53733 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-09-02 . original BMRB . 53733 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17030 'free BRBD chemical shift assignments' 53733 BMRB 53732 'G-domain of human K-Ras4B (1-169) in complex with B-Raf RBD domain and GTP at physiological pH' 53733 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53733 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42677563 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; GDP-Loaded K-Ras Transiently Binds to Effector B-Raf RBD, Mirroring the Structure of the Active GTP-Loaded Complex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 148 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 35961 _Citation.Page_last 35972 _Citation.Year 2026 _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 Xinyao Xiang . . . . 53733 1 2 Mamata Basnet . . . . 53733 1 3 Chunhua Yuan . . . . 53733 1 4 Lei Bruschweiler-li . . . . 53733 1 5 Rafael Bruschweiler . . . . 53733 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53733 _Assembly.ID 1 _Assembly.Name 'B-Raf RBD domain in complex with kRas G12D mutant and GTP' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'subunit KRas-G12D' 1 $entity_1 . . no native no no . . . 53733 1 2 'subunit BRBD' 2 $entity_2 . . yes native no no . . . 53733 1 3 'subunit Mg' 3 $entity_MG . . no native no no . . . 53733 1 4 'subunit GTP' 4 $entity_GTP . . no native no no . . . 53733 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53733 _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 ; SNAMTEYKLVVVGADGVGKS ALTIQLIQNHFVDEYDPTIE DSYRKQVVIDGETCLLDILD TAGQEEYSAMRDQYMRTGEG FLCVFAINNTKSFEDIHHYR EQIKRVKDSEDVPMVLVGNK CDLPSRTVDTKQAQDLARSY GIPFIETSAKTRQGVDDAFY TLVREIRKHKEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'human K-Ras4B G-domain (residues 1-169) G12D mutant' _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 172 _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 -2 SER . 53733 1 2 -1 ASN . 53733 1 3 0 ALA . 53733 1 4 1 MET . 53733 1 5 2 THR . 53733 1 6 3 GLU . 53733 1 7 4 TYR . 53733 1 8 5 LYS . 53733 1 9 6 LEU . 53733 1 10 7 VAL . 53733 1 11 8 VAL . 53733 1 12 9 VAL . 53733 1 13 10 GLY . 53733 1 14 11 ALA . 53733 1 15 12 ASP . 53733 1 16 13 GLY . 53733 1 17 14 VAL . 53733 1 18 15 GLY . 53733 1 19 16 LYS . 53733 1 20 17 SER . 53733 1 21 18 ALA . 53733 1 22 19 LEU . 53733 1 23 20 THR . 53733 1 24 21 ILE . 53733 1 25 22 GLN . 53733 1 26 23 LEU . 53733 1 27 24 ILE . 53733 1 28 25 GLN . 53733 1 29 26 ASN . 53733 1 30 27 HIS . 53733 1 31 28 PHE . 53733 1 32 29 VAL . 53733 1 33 30 ASP . 53733 1 34 31 GLU . 53733 1 35 32 TYR . 53733 1 36 33 ASP . 53733 1 37 34 PRO . 53733 1 38 35 THR . 53733 1 39 36 ILE . 53733 1 40 37 GLU . 53733 1 41 38 ASP . 53733 1 42 39 SER . 53733 1 43 40 TYR . 53733 1 44 41 ARG . 53733 1 45 42 LYS . 53733 1 46 43 GLN . 53733 1 47 44 VAL . 53733 1 48 45 VAL . 53733 1 49 46 ILE . 53733 1 50 47 ASP . 53733 1 51 48 GLY . 53733 1 52 49 GLU . 53733 1 53 50 THR . 53733 1 54 51 CYS . 53733 1 55 52 LEU . 53733 1 56 53 LEU . 53733 1 57 54 ASP . 53733 1 58 55 ILE . 53733 1 59 56 LEU . 53733 1 60 57 ASP . 53733 1 61 58 THR . 53733 1 62 59 ALA . 53733 1 63 60 GLY . 53733 1 64 61 GLN . 53733 1 65 62 GLU . 53733 1 66 63 GLU . 53733 1 67 64 TYR . 53733 1 68 65 SER . 53733 1 69 66 ALA . 53733 1 70 67 MET . 53733 1 71 68 ARG . 53733 1 72 69 ASP . 53733 1 73 70 GLN . 53733 1 74 71 TYR . 53733 1 75 72 MET . 53733 1 76 73 ARG . 53733 1 77 74 THR . 53733 1 78 75 GLY . 53733 1 79 76 GLU . 53733 1 80 77 GLY . 53733 1 81 78 PHE . 53733 1 82 79 LEU . 53733 1 83 80 CYS . 53733 1 84 81 VAL . 53733 1 85 82 PHE . 53733 1 86 83 ALA . 53733 1 87 84 ILE . 53733 1 88 85 ASN . 53733 1 89 86 ASN . 53733 1 90 87 THR . 53733 1 91 88 LYS . 53733 1 92 89 SER . 53733 1 93 90 PHE . 53733 1 94 91 GLU . 53733 1 95 92 ASP . 53733 1 96 93 ILE . 53733 1 97 94 HIS . 53733 1 98 95 HIS . 53733 1 99 96 TYR . 53733 1 100 97 ARG . 53733 1 101 98 GLU . 53733 1 102 99 GLN . 53733 1 103 100 ILE . 53733 1 104 101 LYS . 53733 1 105 102 ARG . 53733 1 106 103 VAL . 53733 1 107 104 LYS . 53733 1 108 105 ASP . 53733 1 109 106 SER . 53733 1 110 107 GLU . 53733 1 111 108 ASP . 53733 1 112 109 VAL . 53733 1 113 110 PRO . 53733 1 114 111 MET . 53733 1 115 112 VAL . 53733 1 116 113 LEU . 53733 1 117 114 VAL . 53733 1 118 115 GLY . 53733 1 119 116 ASN . 53733 1 120 117 LYS . 53733 1 121 118 CYS . 53733 1 122 119 ASP . 53733 1 123 120 LEU . 53733 1 124 121 PRO . 53733 1 125 122 SER . 53733 1 126 123 ARG . 53733 1 127 124 THR . 53733 1 128 125 VAL . 53733 1 129 126 ASP . 53733 1 130 127 THR . 53733 1 131 128 LYS . 53733 1 132 129 GLN . 53733 1 133 130 ALA . 53733 1 134 131 GLN . 53733 1 135 132 ASP . 53733 1 136 133 LEU . 53733 1 137 134 ALA . 53733 1 138 135 ARG . 53733 1 139 136 SER . 53733 1 140 137 TYR . 53733 1 141 138 GLY . 53733 1 142 139 ILE . 53733 1 143 140 PRO . 53733 1 144 141 PHE . 53733 1 145 142 ILE . 53733 1 146 143 GLU . 53733 1 147 144 THR . 53733 1 148 145 SER . 53733 1 149 146 ALA . 53733 1 150 147 LYS . 53733 1 151 148 THR . 53733 1 152 149 ARG . 53733 1 153 150 GLN . 53733 1 154 151 GLY . 53733 1 155 152 VAL . 53733 1 156 153 ASP . 53733 1 157 154 ASP . 53733 1 158 155 ALA . 53733 1 159 156 PHE . 53733 1 160 157 TYR . 53733 1 161 158 THR . 53733 1 162 159 LEU . 53733 1 163 160 VAL . 53733 1 164 161 ARG . 53733 1 165 162 GLU . 53733 1 166 163 ILE . 53733 1 167 164 ARG . 53733 1 168 165 LYS . 53733 1 169 166 HIS . 53733 1 170 167 LYS . 53733 1 171 168 GLU . 53733 1 172 169 LYS . 53733 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 . SER 1 1 53733 1 . ASN 2 2 53733 1 . ALA 3 3 53733 1 . MET 4 4 53733 1 . THR 5 5 53733 1 . GLU 6 6 53733 1 . TYR 7 7 53733 1 . LYS 8 8 53733 1 . LEU 9 9 53733 1 . VAL 10 10 53733 1 . VAL 11 11 53733 1 . VAL 12 12 53733 1 . GLY 13 13 53733 1 . ALA 14 14 53733 1 . ASP 15 15 53733 1 . GLY 16 16 53733 1 . VAL 17 17 53733 1 . GLY 18 18 53733 1 . LYS 19 19 53733 1 . SER 20 20 53733 1 . ALA 21 21 53733 1 . LEU 22 22 53733 1 . THR 23 23 53733 1 . ILE 24 24 53733 1 . GLN 25 25 53733 1 . LEU 26 26 53733 1 . ILE 27 27 53733 1 . GLN 28 28 53733 1 . ASN 29 29 53733 1 . HIS 30 30 53733 1 . PHE 31 31 53733 1 . VAL 32 32 53733 1 . ASP 33 33 53733 1 . GLU 34 34 53733 1 . TYR 35 35 53733 1 . ASP 36 36 53733 1 . PRO 37 37 53733 1 . THR 38 38 53733 1 . ILE 39 39 53733 1 . GLU 40 40 53733 1 . ASP 41 41 53733 1 . SER 42 42 53733 1 . TYR 43 43 53733 1 . ARG 44 44 53733 1 . LYS 45 45 53733 1 . GLN 46 46 53733 1 . VAL 47 47 53733 1 . VAL 48 48 53733 1 . ILE 49 49 53733 1 . ASP 50 50 53733 1 . GLY 51 51 53733 1 . GLU 52 52 53733 1 . THR 53 53 53733 1 . CYS 54 54 53733 1 . LEU 55 55 53733 1 . LEU 56 56 53733 1 . ASP 57 57 53733 1 . ILE 58 58 53733 1 . LEU 59 59 53733 1 . ASP 60 60 53733 1 . THR 61 61 53733 1 . ALA 62 62 53733 1 . GLY 63 63 53733 1 . GLN 64 64 53733 1 . GLU 65 65 53733 1 . GLU 66 66 53733 1 . TYR 67 67 53733 1 . SER 68 68 53733 1 . ALA 69 69 53733 1 . MET 70 70 53733 1 . ARG 71 71 53733 1 . ASP 72 72 53733 1 . GLN 73 73 53733 1 . TYR 74 74 53733 1 . MET 75 75 53733 1 . ARG 76 76 53733 1 . THR 77 77 53733 1 . GLY 78 78 53733 1 . GLU 79 79 53733 1 . GLY 80 80 53733 1 . PHE 81 81 53733 1 . LEU 82 82 53733 1 . CYS 83 83 53733 1 . VAL 84 84 53733 1 . PHE 85 85 53733 1 . ALA 86 86 53733 1 . ILE 87 87 53733 1 . ASN 88 88 53733 1 . ASN 89 89 53733 1 . THR 90 90 53733 1 . LYS 91 91 53733 1 . SER 92 92 53733 1 . PHE 93 93 53733 1 . GLU 94 94 53733 1 . ASP 95 95 53733 1 . ILE 96 96 53733 1 . HIS 97 97 53733 1 . HIS 98 98 53733 1 . TYR 99 99 53733 1 . ARG 100 100 53733 1 . GLU 101 101 53733 1 . GLN 102 102 53733 1 . ILE 103 103 53733 1 . LYS 104 104 53733 1 . ARG 105 105 53733 1 . VAL 106 106 53733 1 . LYS 107 107 53733 1 . ASP 108 108 53733 1 . SER 109 109 53733 1 . GLU 110 110 53733 1 . ASP 111 111 53733 1 . VAL 112 112 53733 1 . PRO 113 113 53733 1 . MET 114 114 53733 1 . VAL 115 115 53733 1 . LEU 116 116 53733 1 . VAL 117 117 53733 1 . GLY 118 118 53733 1 . ASN 119 119 53733 1 . LYS 120 120 53733 1 . CYS 121 121 53733 1 . ASP 122 122 53733 1 . LEU 123 123 53733 1 . PRO 124 124 53733 1 . SER 125 125 53733 1 . ARG 126 126 53733 1 . THR 127 127 53733 1 . VAL 128 128 53733 1 . ASP 129 129 53733 1 . THR 130 130 53733 1 . LYS 131 131 53733 1 . GLN 132 132 53733 1 . ALA 133 133 53733 1 . GLN 134 134 53733 1 . ASP 135 135 53733 1 . LEU 136 136 53733 1 . ALA 137 137 53733 1 . ARG 138 138 53733 1 . SER 139 139 53733 1 . TYR 140 140 53733 1 . GLY 141 141 53733 1 . ILE 142 142 53733 1 . PRO 143 143 53733 1 . PHE 144 144 53733 1 . ILE 145 145 53733 1 . GLU 146 146 53733 1 . THR 147 147 53733 1 . SER 148 148 53733 1 . ALA 149 149 53733 1 . LYS 150 150 53733 1 . THR 151 151 53733 1 . ARG 152 152 53733 1 . GLN 153 153 53733 1 . GLY 154 154 53733 1 . VAL 155 155 53733 1 . ASP 156 156 53733 1 . ASP 157 157 53733 1 . ALA 158 158 53733 1 . PHE 159 159 53733 1 . TYR 160 160 53733 1 . THR 161 161 53733 1 . LEU 162 162 53733 1 . VAL 163 163 53733 1 . ARG 164 164 53733 1 . GLU 165 165 53733 1 . ILE 166 166 53733 1 . ARG 167 167 53733 1 . LYS 168 168 53733 1 . HIS 169 169 53733 1 . LYS 170 170 53733 1 . GLU 171 171 53733 1 . LYS 172 172 53733 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53733 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; SNAPIVRVFLPNKQRTVVPA RCGVTVRDSLKKALMMRGLI PECCAVYRIQDGEKKPIGWD TDISWLTGEELHVEVL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Ras-binding domain (RBD) of human B-Raf (residues 155-227)' _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 1 152 SER . 53733 2 2 153 ASN . 53733 2 3 154 ALA . 53733 2 4 155 PRO . 53733 2 5 156 ILE . 53733 2 6 157 VAL . 53733 2 7 158 ARG . 53733 2 8 159 VAL . 53733 2 9 160 PHE . 53733 2 10 161 LEU . 53733 2 11 162 PRO . 53733 2 12 163 ASN . 53733 2 13 164 LYS . 53733 2 14 165 GLN . 53733 2 15 166 ARG . 53733 2 16 167 THR . 53733 2 17 168 VAL . 53733 2 18 169 VAL . 53733 2 19 170 PRO . 53733 2 20 171 ALA . 53733 2 21 172 ARG . 53733 2 22 173 CYS . 53733 2 23 174 GLY . 53733 2 24 175 VAL . 53733 2 25 176 THR . 53733 2 26 177 VAL . 53733 2 27 178 ARG . 53733 2 28 179 ASP . 53733 2 29 180 SER . 53733 2 30 181 LEU . 53733 2 31 182 LYS . 53733 2 32 183 LYS . 53733 2 33 184 ALA . 53733 2 34 185 LEU . 53733 2 35 186 MET . 53733 2 36 187 MET . 53733 2 37 188 ARG . 53733 2 38 189 GLY . 53733 2 39 190 LEU . 53733 2 40 191 ILE . 53733 2 41 192 PRO . 53733 2 42 193 GLU . 53733 2 43 194 CYS . 53733 2 44 195 CYS . 53733 2 45 196 ALA . 53733 2 46 197 VAL . 53733 2 47 198 TYR . 53733 2 48 199 ARG . 53733 2 49 200 ILE . 53733 2 50 201 GLN . 53733 2 51 202 ASP . 53733 2 52 203 GLY . 53733 2 53 204 GLU . 53733 2 54 205 LYS . 53733 2 55 206 LYS . 53733 2 56 207 PRO . 53733 2 57 208 ILE . 53733 2 58 209 GLY . 53733 2 59 210 TRP . 53733 2 60 211 ASP . 53733 2 61 212 THR . 53733 2 62 213 ASP . 53733 2 63 214 ILE . 53733 2 64 215 SER . 53733 2 65 216 TRP . 53733 2 66 217 LEU . 53733 2 67 218 THR . 53733 2 68 219 GLY . 53733 2 69 220 GLU . 53733 2 70 221 GLU . 53733 2 71 222 LEU . 53733 2 72 223 HIS . 53733 2 73 224 VAL . 53733 2 74 225 GLU . 53733 2 75 226 VAL . 53733 2 76 227 LEU . 53733 2 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 . SER 1 1 53733 2 . ASN 2 2 53733 2 . ALA 3 3 53733 2 . PRO 4 4 53733 2 . ILE 5 5 53733 2 . VAL 6 6 53733 2 . ARG 7 7 53733 2 . VAL 8 8 53733 2 . PHE 9 9 53733 2 . LEU 10 10 53733 2 . PRO 11 11 53733 2 . ASN 12 12 53733 2 . LYS 13 13 53733 2 . GLN 14 14 53733 2 . ARG 15 15 53733 2 . THR 16 16 53733 2 . VAL 17 17 53733 2 . VAL 18 18 53733 2 . PRO 19 19 53733 2 . ALA 20 20 53733 2 . ARG 21 21 53733 2 . CYS 22 22 53733 2 . GLY 23 23 53733 2 . VAL 24 24 53733 2 . THR 25 25 53733 2 . VAL 26 26 53733 2 . ARG 27 27 53733 2 . ASP 28 28 53733 2 . SER 29 29 53733 2 . LEU 30 30 53733 2 . LYS 31 31 53733 2 . LYS 32 32 53733 2 . ALA 33 33 53733 2 . LEU 34 34 53733 2 . MET 35 35 53733 2 . MET 36 36 53733 2 . ARG 37 37 53733 2 . GLY 38 38 53733 2 . LEU 39 39 53733 2 . ILE 40 40 53733 2 . PRO 41 41 53733 2 . GLU 42 42 53733 2 . CYS 43 43 53733 2 . CYS 44 44 53733 2 . ALA 45 45 53733 2 . VAL 46 46 53733 2 . TYR 47 47 53733 2 . ARG 48 48 53733 2 . ILE 49 49 53733 2 . GLN 50 50 53733 2 . ASP 51 51 53733 2 . GLY 52 52 53733 2 . GLU 53 53 53733 2 . LYS 54 54 53733 2 . LYS 55 55 53733 2 . PRO 56 56 53733 2 . ILE 57 57 53733 2 . GLY 58 58 53733 2 . TRP 59 59 53733 2 . ASP 60 60 53733 2 . THR 61 61 53733 2 . ASP 62 62 53733 2 . ILE 63 63 53733 2 . SER 64 64 53733 2 . TRP 65 65 53733 2 . LEU 66 66 53733 2 . THR 67 67 53733 2 . GLY 68 68 53733 2 . GLU 69 69 53733 2 . GLU 70 70 53733 2 . LEU 71 71 53733 2 . HIS 72 72 53733 2 . VAL 73 73 53733 2 . GLU 74 74 53733 2 . VAL 75 75 53733 2 . LEU 76 76 53733 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 53733 _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 53733 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 53733 3 MG 'Three letter code' 53733 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 53733 3 stop_ save_ save_entity_GTP _Entity.Sf_category entity _Entity.Sf_framecode entity_GTP _Entity.Entry_ID 53733 _Entity.ID 4 _Entity.BMRB_code GTP _Entity.Name entity_GTP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GTP _Entity.Nonpolymer_comp_label $chem_comp_GTP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _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 53733 4 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 53733 4 GTP 'Three letter code' 53733 4 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 53733 4 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 53733 _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 . . . . . . . . . . . . . 53733 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 53733 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 53733 _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 . . pTBSG1 . . . 53733 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pTBSG1 . . . 53733 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 53733 _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 53733 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 53733 MG [Mg++] SMILES CACTVS 3.341 53733 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 53733 MG [Mg+2] SMILES ACDLabs 10.04 53733 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 53733 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53733 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 53733 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53733 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 . 53733 MG stop_ save_ save_chem_comp_GTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GTP _Chem_comp.Entry_ID 53733 _Chem_comp.ID GTP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-TRIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GTP _Chem_comp.PDB_code GTP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GTP _Chem_comp.Number_atoms_all 48 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N5 O14 P3' _Chem_comp.Formula_weight 523.180 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1QRA _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 53733 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 53733 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 53733 GTP O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 53733 GTP XKMLYUALXHKNFT-UUOKFMHZSA-N InChIKey InChI 1.03 53733 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 53733 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 53733 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 53733 GTP "guanosine 5'-(tetrahydrogen triphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 53733 GTP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PG PG PG PG . P . . N 0 . . . 1 N N . . . . 4.566 . 31.391 . 21.635 . -6.030 -2.367 0.637 1 . 53733 GTP O1G O1G O1G O1G . O . . N 0 . . . 1 N N . . . . 4.613 . 31.907 . 23.069 . -7.326 -1.996 0.026 2 . 53733 GTP O2G O2G O2G O2G . O . . N 0 . . . 1 N N . . . . 3.892 . 32.319 . 20.631 . -6.285 -2.982 2.103 3 . 53733 GTP O3G O3G O3G O3G . O . . N 0 . . . 1 N N . . . . 4.143 . 30.012 . 21.613 . -5.296 -3.463 -0.286 4 . 53733 GTP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 6.160 . 31.360 . 21.228 . -5.101 -1.058 0.758 5 . 53733 GTP PB PB PB PB . P . . N 0 . . . 1 N N . . . . 6.877 . 31.202 . 19.745 . -4.818 0.206 -0.199 6 . 53733 GTP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 7.079 . 29.709 . 19.473 . -4.732 -0.250 -1.605 7 . 53733 GTP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 6.125 . 31.970 . 18.749 . -6.017 1.269 -0.052 8 . 53733 GTP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 8.251 . 31.890 . 20.003 . -3.429 0.900 0.226 9 . 53733 GTP PA PA PA PA . P . . N 0 . . . 1 N N . . . . 8.846 . 33.261 . 19.411 . -2.449 1.965 -0.479 10 . 53733 GTP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 8.888 . 33.256 . 17.957 . -2.350 1.662 -1.925 11 . 53733 GTP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 8.105 . 34.398 . 20.129 . -3.040 3.450 -0.282 12 . 53733 GTP O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 10.430 . 33.153 . 19.900 . -0.988 1.876 0.190 13 . 53733 GTP C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 10.549 . 33.044 . 21.378 . 0.134 2.622 -0.287 14 . 53733 GTP C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 12.046 . 33.618 . 21.474 . 1.360 2.304 0.570 15 . 53733 GTP O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 13.052 . 32.830 . 20.818 . 1.749 0.933 0.378 16 . 53733 GTP C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 12.307 . 34.969 . 21.057 . 2.548 3.182 0.132 17 . 53733 GTP O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 13.109 . 35.672 . 21.971 . 2.994 3.997 1.218 18 . 53733 GTP C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 12.839 . 34.971 . 19.593 . 3.645 2.166 -0.269 19 . 53733 GTP O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 13.672 . 35.961 . 19.355 . 4.929 2.593 0.190 20 . 53733 GTP C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 13.846 . 33.622 . 19.927 . 3.188 0.886 0.476 21 . 53733 GTP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 14.001 . 32.833 . 18.649 . 3.711 -0.311 -0.188 22 . 53733 GTP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 12.934 . 32.452 . 17.848 . 3.094 -1.021 -1.176 23 . 53733 GTP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 13.640 . 31.798 . 16.899 . 3.843 -2.023 -1.533 24 . 53733 GTP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 15.029 . 31.889 . 17.001 . 4.981 -2.017 -0.798 25 . 53733 GTP C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 15.899 . 31.394 . 16.238 . 6.129 -2.842 -0.753 26 . 53733 GTP O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 15.982 . 30.680 . 15.191 . 6.235 -3.807 -1.491 27 . 53733 GTP N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 17.274 . 31.628 . 16.800 . 7.106 -2.535 0.129 28 . 53733 GTP C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 17.304 . 32.295 . 17.896 . 6.978 -1.454 0.950 29 . 53733 GTP N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 18.677 . 32.450 . 18.475 . 7.986 -1.165 1.835 30 . 53733 GTP N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 16.384 . 32.736 . 18.739 . 5.916 -0.679 0.917 31 . 53733 GTP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 15.218 . 32.517 . 18.135 . 4.911 -0.918 0.066 32 . 53733 GTP HOG2 HOG2 HOG2 HOG2 . H . . N 0 . . . 0 N N . . . . 3.595 . 33.105 . 21.075 . -6.838 -3.775 2.106 33 . 53733 GTP HOG3 HOG3 HOG3 HOG3 . H . . N 0 . . . 0 N N . . . . 3.982 . 29.715 . 22.501 . -4.439 -3.753 0.055 34 . 53733 GTP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 N N . . . . 5.858 . 31.396 . 18.041 . -6.132 1.611 0.846 35 . 53733 GTP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 N N . . . . 7.743 . 34.996 . 19.486 . -3.133 3.717 0.643 36 . 53733 GTP H5' H5' H5' H5'1 . H . . N 0 . . . 1 N N . . . . 9.819 . 33.672 . 21.910 . 0.335 2.352 -1.324 37 . 53733 GTP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 N N . . . . 10.469 . 32.007 . 21.735 . -0.086 3.688 -0.226 38 . 53733 GTP H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 12.283 . 33.581 . 22.548 . 1.133 2.480 1.621 39 . 53733 GTP H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 11.335 . 35.482 . 21.016 . 2.270 3.803 -0.720 40 . 53733 GTP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N Y . . . . 13.253 . 36.555 . 21.653 . 3.741 4.571 0.998 41 . 53733 GTP H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 12.075 . 34.730 . 18.840 . 3.652 2.007 -1.347 42 . 53733 GTP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 N N . . . . 13.966 . 35.918 . 18.453 . 5.218 3.438 -0.180 43 . 53733 GTP H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 14.805 . 33.958 . 20.347 . 3.503 0.916 1.519 44 . 53733 GTP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 11.873 . 32.624 . 17.951 . 2.128 -0.786 -1.599 45 . 53733 GTP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 18.102 . 31.290 . 16.354 . 7.903 -3.086 0.179 46 . 53733 GTP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N N . . . . 18.794 . 32.845 . 19.386 . 8.776 -1.728 1.870 47 . 53733 GTP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 19.477 . 32.159 . 17.950 . 7.909 -0.399 2.425 48 . 53733 GTP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PG O1G N N 1 . 53733 GTP 2 . SING PG O2G N N 2 . 53733 GTP 3 . SING PG O3G N N 3 . 53733 GTP 4 . SING PG O3B N N 4 . 53733 GTP 5 . SING O2G HOG2 N N 5 . 53733 GTP 6 . SING O3G HOG3 N N 6 . 53733 GTP 7 . SING O3B PB N N 7 . 53733 GTP 8 . DOUB PB O1B N N 8 . 53733 GTP 9 . SING PB O2B N N 9 . 53733 GTP 10 . SING PB O3A N N 10 . 53733 GTP 11 . SING O2B HOB2 N N 11 . 53733 GTP 12 . SING O3A PA N N 12 . 53733 GTP 13 . DOUB PA O1A N N 13 . 53733 GTP 14 . SING PA O2A N N 14 . 53733 GTP 15 . SING PA O5' N N 15 . 53733 GTP 16 . SING O2A HOA2 N N 16 . 53733 GTP 17 . SING O5' C5' N N 17 . 53733 GTP 18 . SING C5' C4' N N 18 . 53733 GTP 19 . SING C5' H5' N N 19 . 53733 GTP 20 . SING C5' H5'' N N 20 . 53733 GTP 21 . SING C4' O4' N N 21 . 53733 GTP 22 . SING C4' C3' N N 22 . 53733 GTP 23 . SING C4' H4' N N 23 . 53733 GTP 24 . SING O4' C1' N N 24 . 53733 GTP 25 . SING C3' O3' N N 25 . 53733 GTP 26 . SING C3' C2' N N 26 . 53733 GTP 27 . SING C3' H3' N N 27 . 53733 GTP 28 . SING O3' HO3' N N 28 . 53733 GTP 29 . SING C2' O2' N N 29 . 53733 GTP 30 . SING C2' C1' N N 30 . 53733 GTP 31 . SING C2' H2' N N 31 . 53733 GTP 32 . SING O2' HO2' N N 32 . 53733 GTP 33 . SING C1' N9 N N 33 . 53733 GTP 34 . SING C1' H1' N N 34 . 53733 GTP 35 . SING N9 C8 Y N 35 . 53733 GTP 36 . SING N9 C4 Y N 36 . 53733 GTP 37 . DOUB C8 N7 Y N 37 . 53733 GTP 38 . SING C8 H8 N N 38 . 53733 GTP 39 . SING N7 C5 Y N 39 . 53733 GTP 40 . SING C5 C6 N N 40 . 53733 GTP 41 . DOUB C5 C4 Y N 41 . 53733 GTP 42 . DOUB C6 O6 N N 42 . 53733 GTP 43 . SING C6 N1 N N 43 . 53733 GTP 44 . SING N1 C2 N N 44 . 53733 GTP 45 . SING N1 HN1 N N 45 . 53733 GTP 46 . SING C2 N2 N N 46 . 53733 GTP 47 . DOUB C2 N3 N N 47 . 53733 GTP 48 . SING N2 HN21 N N 48 . 53733 GTP 49 . SING N2 HN22 N N 49 . 53733 GTP 50 . SING N3 C4 N N 50 . 53733 GTP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53733 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 entity_KRas-G12D 'natural abundance' . . 1 $entity_1 . . 700 . . uM . . . . 53733 1 2 entity_BRBD '[U-100% 13C; U-100% 15N]' . . 2 $entity_2 . . 700 . . uM . . . . 53733 1 3 entity_GTP 'natural abundance' . . 4 $entity_GTP . . 10 . . mM . . . . 53733 1 4 entity_MgCl2 'natural abundance' . . 3 $entity_MG . . 5 . . mM . . . . 53733 1 5 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 53733 1 6 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 53733 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 53733 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_1_condition _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 53733 1 pH 7.0 . pH 53733 1 pressure 1 . atm 53733 1 temperature 298 . K 53733 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53733 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53733 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53733 _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 . 53733 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53733 _Software.ID 3 _Software.Type . _Software.Name NMRViewJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53733 3 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 53733 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III 850 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 53733 _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 . . . . . . . . . . . . . . . . . 53733 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53733 1 3 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53733 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53733 1 5 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53733 1 6 '3D 15N-separated NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53733 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 53733 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name sample_1_reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 internal indirect . . . . . . 53733 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 53733 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 53733 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 53733 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name sample_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53733 1 2 '2D 1H-13C HSQC' . . . 53733 1 3 '3D HNCO' . . . 53733 1 4 '3D HNCA' . . . 53733 1 5 '3D HN(CO)CA' . . . 53733 1 6 '3D 15N-separated NOESY' . . . 53733 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 . . 53733 1 2 $software_2 . . 53733 1 3 $software_3 . . 53733 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 . 2 . 2 2 2 ASN C C 13 174.4452 0.0000 . 1 . . . . . 153 ASN C . 53733 1 2 . 2 . 2 2 2 ASN CA C 13 53.1846 0.0000 . 1 . . . . . 153 ASN CA . 53733 1 3 . 2 . 2 3 3 ALA H H 1 8.3862 0.0000 . 1 . . . . . 154 ALA H . 53733 1 4 . 2 . 2 3 3 ALA CA C 13 50.7715 0.0000 . 1 . . . . . 154 ALA CA . 53733 1 5 . 2 . 2 3 3 ALA N N 15 125.9832 0.0000 . 1 . . . . . 154 ALA N . 53733 1 6 . 2 . 2 4 4 PRO C C 13 176.7253 0.0000 . 1 . . . . . 155 PRO C . 53733 1 7 . 2 . 2 4 4 PRO CA C 13 62.7861 0.0000 . 1 . . . . . 155 PRO CA . 53733 1 8 . 2 . 2 5 5 ILE H H 1 8.3876 0.0000 . 1 . . . . . 156 ILE H . 53733 1 9 . 2 . 2 5 5 ILE C C 13 175.2709 0.0000 . 1 . . . . . 156 ILE C . 53733 1 10 . 2 . 2 5 5 ILE CA C 13 59.5890 0.0000 . 1 . . . . . 156 ILE CA . 53733 1 11 . 2 . 2 5 5 ILE N N 15 118.5143 0.0000 . 1 . . . . . 156 ILE N . 53733 1 12 . 2 . 2 6 6 VAL H H 1 8.8190 0.0000 . 1 . . . . . 157 VAL H . 53733 1 13 . 2 . 2 6 6 VAL C C 13 174.2606 0.0000 . 1 . . . . . 157 VAL C . 53733 1 14 . 2 . 2 6 6 VAL CA C 13 62.2530 0.0000 . 1 . . . . . 157 VAL CA . 53733 1 15 . 2 . 2 6 6 VAL N N 15 120.7656 0.0000 . 1 . . . . . 157 VAL N . 53733 1 16 . 2 . 2 7 7 ARG H H 1 8.2227 0.0000 . 1 . . . . . 158 ARG H . 53733 1 17 . 2 . 2 7 7 ARG C C 13 173.8302 0.0000 . 1 . . . . . 158 ARG C . 53733 1 18 . 2 . 2 7 7 ARG CA C 13 56.3827 0.0000 . 1 . . . . . 158 ARG CA . 53733 1 19 . 2 . 2 7 7 ARG N N 15 127.7683 0.0000 . 1 . . . . . 158 ARG N . 53733 1 20 . 2 . 2 8 8 VAL H H 1 8.6720 0.0000 . 1 . . . . . 159 VAL H . 53733 1 21 . 2 . 2 8 8 VAL C C 13 174.5857 0.0000 . 1 . . . . . 159 VAL C . 53733 1 22 . 2 . 2 8 8 VAL CA C 13 60.7026 0.0000 . 1 . . . . . 159 VAL CA . 53733 1 23 . 2 . 2 8 8 VAL N N 15 123.9196 0.0000 . 1 . . . . . 159 VAL N . 53733 1 24 . 2 . 2 9 9 PHE H H 1 9.0600 0.0000 . 1 . . . . . 160 PHE H . 53733 1 25 . 2 . 2 9 9 PHE C C 13 174.4430 0.0000 . 1 . . . . . 160 PHE C . 53733 1 26 . 2 . 2 9 9 PHE CA C 13 58.9197 0.0000 . 1 . . . . . 160 PHE CA . 53733 1 27 . 2 . 2 9 9 PHE N N 15 127.9129 0.0000 . 1 . . . . . 160 PHE N . 53733 1 28 . 2 . 2 10 10 LEU H H 1 8.5733 0.0000 . 1 . . . . . 161 LEU H . 53733 1 29 . 2 . 2 10 10 LEU CA C 13 52.1751 0.0000 . 1 . . . . . 161 LEU CA . 53733 1 30 . 2 . 2 10 10 LEU N N 15 123.0979 0.0000 . 1 . . . . . 161 LEU N . 53733 1 31 . 2 . 2 12 12 ASN C C 13 174.1351 0.0000 . 1 . . . . . 163 ASN C . 53733 1 32 . 2 . 2 12 12 ASN CA C 13 53.6011 0.0000 . 1 . . . . . 163 ASN CA . 53733 1 33 . 2 . 2 13 13 LYS H H 1 8.7734 0.0000 . 1 . . . . . 164 LYS H . 53733 1 34 . 2 . 2 13 13 LYS C C 13 175.8127 0.0000 . 1 . . . . . 164 LYS C . 53733 1 35 . 2 . 2 13 13 LYS CA C 13 57.2577 0.0000 . 1 . . . . . 164 LYS CA . 53733 1 36 . 2 . 2 13 13 LYS N N 15 110.5387 0.0000 . 1 . . . . . 164 LYS N . 53733 1 37 . 2 . 2 14 14 GLN H H 1 6.8299 0.0000 . 1 . . . . . 165 GLN H . 53733 1 38 . 2 . 2 14 14 GLN C C 13 175.1449 0.0000 . 1 . . . . . 165 GLN C . 53733 1 39 . 2 . 2 14 14 GLN CA C 13 54.6270 0.0000 . 1 . . . . . 165 GLN CA . 53733 1 40 . 2 . 2 14 14 GLN N N 15 116.7412 0.0000 . 1 . . . . . 165 GLN N . 53733 1 41 . 2 . 2 15 15 ARG H H 1 9.1340 0.0000 . 1 . . . . . 166 ARG H . 53733 1 42 . 2 . 2 15 15 ARG C C 13 172.7918 0.0000 . 1 . . . . . 166 ARG C . 53733 1 43 . 2 . 2 15 15 ARG CA C 13 53.8724 0.0000 . 1 . . . . . 166 ARG CA . 53733 1 44 . 2 . 2 15 15 ARG N N 15 117.2304 0.0000 . 1 . . . . . 166 ARG N . 53733 1 45 . 2 . 2 16 16 THR H H 1 8.6672 0.0000 . 1 . . . . . 167 THR H . 53733 1 46 . 2 . 2 16 16 THR C C 13 170.7826 0.0000 . 1 . . . . . 167 THR C . 53733 1 47 . 2 . 2 16 16 THR CA C 13 60.3146 0.0000 . 1 . . . . . 167 THR CA . 53733 1 48 . 2 . 2 16 16 THR N N 15 114.7952 0.0000 . 1 . . . . . 167 THR N . 53733 1 49 . 2 . 2 17 17 VAL H H 1 7.7570 0.0000 . 1 . . . . . 168 VAL H . 53733 1 50 . 2 . 2 17 17 VAL C C 13 174.6530 0.0000 . 1 . . . . . 168 VAL C . 53733 1 51 . 2 . 2 17 17 VAL CA C 13 61.2380 0.0000 . 1 . . . . . 168 VAL CA . 53733 1 52 . 2 . 2 17 17 VAL N N 15 126.5474 0.0000 . 1 . . . . . 168 VAL N . 53733 1 53 . 2 . 2 18 18 VAL H H 1 8.5218 0.0000 . 1 . . . . . 169 VAL H . 53733 1 54 . 2 . 2 18 18 VAL CA C 13 56.6888 0.0000 . 1 . . . . . 169 VAL CA . 53733 1 55 . 2 . 2 18 18 VAL N N 15 118.2872 0.0000 . 1 . . . . . 169 VAL N . 53733 1 56 . 2 . 2 19 19 PRO C C 13 176.4713 0.0000 . 1 . . . . . 170 PRO C . 53733 1 57 . 2 . 2 19 19 PRO CA C 13 62.0275 0.0000 . 1 . . . . . 170 PRO CA . 53733 1 58 . 2 . 2 20 20 ALA H H 1 8.2315 0.0000 . 1 . . . . . 171 ALA H . 53733 1 59 . 2 . 2 20 20 ALA C C 13 174.8583 0.0000 . 1 . . . . . 171 ALA C . 53733 1 60 . 2 . 2 20 20 ALA CA C 13 49.9529 0.0000 . 1 . . . . . 171 ALA CA . 53733 1 61 . 2 . 2 20 20 ALA N N 15 128.1207 0.0000 . 1 . . . . . 171 ALA N . 53733 1 62 . 2 . 2 21 21 ARG H H 1 6.7117 0.0000 . 1 . . . . . 172 ARG H . 53733 1 63 . 2 . 2 21 21 ARG C C 13 174.2753 0.0000 . 1 . . . . . 172 ARG C . 53733 1 64 . 2 . 2 21 21 ARG CA C 13 57.5720 0.0000 . 1 . . . . . 172 ARG CA . 53733 1 65 . 2 . 2 21 21 ARG N N 15 122.8128 0.0000 . 1 . . . . . 172 ARG N . 53733 1 66 . 2 . 2 22 22 CYS H H 1 8.3603 0.0000 . 1 . . . . . 173 CYS H . 53733 1 67 . 2 . 2 22 22 CYS C C 13 176.0919 0.0000 . 1 . . . . . 173 CYS C . 53733 1 68 . 2 . 2 22 22 CYS CA C 13 59.6900 0.0000 . 1 . . . . . 173 CYS CA . 53733 1 69 . 2 . 2 22 22 CYS N N 15 121.0640 0.0000 . 1 . . . . . 173 CYS N . 53733 1 70 . 2 . 2 23 23 GLY H H 1 9.6251 0.0000 . 1 . . . . . 174 GLY H . 53733 1 71 . 2 . 2 23 23 GLY C C 13 173.4678 0.0000 . 1 . . . . . 174 GLY C . 53733 1 72 . 2 . 2 23 23 GLY CA C 13 45.2132 0.0000 . 1 . . . . . 174 GLY CA . 53733 1 73 . 2 . 2 23 23 GLY N N 15 115.8745 0.0000 . 1 . . . . . 174 GLY N . 53733 1 74 . 2 . 2 24 24 VAL H H 1 7.3891 0.0000 . 1 . . . . . 175 VAL H . 53733 1 75 . 2 . 2 24 24 VAL C C 13 175.3838 0.0000 . 1 . . . . . 175 VAL C . 53733 1 76 . 2 . 2 24 24 VAL CA C 13 60.7910 0.0000 . 1 . . . . . 175 VAL CA . 53733 1 77 . 2 . 2 24 24 VAL N N 15 122.1780 0.0000 . 1 . . . . . 175 VAL N . 53733 1 78 . 2 . 2 25 25 THR H H 1 8.8360 0.0000 . 1 . . . . . 176 THR H . 53733 1 79 . 2 . 2 25 25 THR C C 13 177.9402 0.0000 . 1 . . . . . 176 THR C . 53733 1 80 . 2 . 2 25 25 THR CA C 13 61.3823 0.0000 . 1 . . . . . 176 THR CA . 53733 1 81 . 2 . 2 25 25 THR N N 15 116.2425 0.0000 . 1 . . . . . 176 THR N . 53733 1 82 . 2 . 2 26 26 VAL H H 1 8.8521 0.0000 . 1 . . . . . 177 VAL H . 53733 1 83 . 2 . 2 26 26 VAL C C 13 177.9714 0.0000 . 1 . . . . . 177 VAL C . 53733 1 84 . 2 . 2 26 26 VAL CA C 13 67.7734 0.0000 . 1 . . . . . 177 VAL CA . 53733 1 85 . 2 . 2 26 26 VAL N N 15 124.1398 0.0000 . 1 . . . . . 177 VAL N . 53733 1 86 . 2 . 2 27 27 ARG H H 1 8.8086 0.0000 . 1 . . . . . 178 ARG H . 53733 1 87 . 2 . 2 27 27 ARG C C 13 177.7060 0.0000 . 1 . . . . . 178 ARG C . 53733 1 88 . 2 . 2 27 27 ARG CA C 13 60.5958 0.0000 . 1 . . . . . 178 ARG CA . 53733 1 89 . 2 . 2 27 27 ARG N N 15 118.8167 0.0000 . 1 . . . . . 178 ARG N . 53733 1 90 . 2 . 2 28 28 ASP H H 1 8.1761 0.0000 . 1 . . . . . 179 ASP H . 53733 1 91 . 2 . 2 28 28 ASP C C 13 179.3583 0.0000 . 1 . . . . . 179 ASP C . 53733 1 92 . 2 . 2 28 28 ASP CA C 13 57.5252 0.0000 . 1 . . . . . 179 ASP CA . 53733 1 93 . 2 . 2 28 28 ASP N N 15 118.5855 0.0000 . 1 . . . . . 179 ASP N . 53733 1 94 . 2 . 2 29 29 SER H H 1 8.5836 0.0000 . 1 . . . . . 180 SER H . 53733 1 95 . 2 . 2 29 29 SER C C 13 175.3964 0.0000 . 1 . . . . . 180 SER C . 53733 1 96 . 2 . 2 29 29 SER CA C 13 61.7674 0.0000 . 1 . . . . . 180 SER CA . 53733 1 97 . 2 . 2 29 29 SER N N 15 116.4867 0.0000 . 1 . . . . . 180 SER N . 53733 1 98 . 2 . 2 30 30 LEU H H 1 7.7159 0.0000 . 1 . . . . . 181 LEU H . 53733 1 99 . 2 . 2 30 30 LEU C C 13 176.6381 0.0000 . 1 . . . . . 181 LEU C . 53733 1 100 . 2 . 2 30 30 LEU CA C 13 54.9502 0.0000 . 1 . . . . . 181 LEU CA . 53733 1 101 . 2 . 2 30 30 LEU N N 15 117.6742 0.0000 . 1 . . . . . 181 LEU N . 53733 1 102 . 2 . 2 31 31 LYS H H 1 7.7450 0.0000 . 1 . . . . . 182 LYS H . 53733 1 103 . 2 . 2 31 31 LYS C C 13 177.5225 0.0000 . 1 . . . . . 182 LYS C . 53733 1 104 . 2 . 2 31 31 LYS CA C 13 61.6646 0.0000 . 1 . . . . . 182 LYS CA . 53733 1 105 . 2 . 2 31 31 LYS N N 15 120.5116 0.0000 . 1 . . . . . 182 LYS N . 53733 1 106 . 2 . 2 32 32 LYS H H 1 8.6378 0.0000 . 1 . . . . . 183 LYS H . 53733 1 107 . 2 . 2 32 32 LYS C C 13 177.4985 0.0000 . 1 . . . . . 183 LYS C . 53733 1 108 . 2 . 2 32 32 LYS CA C 13 60.4342 0.0000 . 1 . . . . . 183 LYS CA . 53733 1 109 . 2 . 2 32 32 LYS N N 15 121.0172 0.0000 . 1 . . . . . 183 LYS N . 53733 1 110 . 2 . 2 33 33 ALA H H 1 8.4532 0.0000 . 1 . . . . . 184 ALA H . 53733 1 111 . 2 . 2 33 33 ALA C C 13 181.3992 0.0000 . 1 . . . . . 184 ALA C . 53733 1 112 . 2 . 2 33 33 ALA CA C 13 54.2947 0.0000 . 1 . . . . . 184 ALA CA . 53733 1 113 . 2 . 2 33 33 ALA N N 15 121.8071 0.0000 . 1 . . . . . 184 ALA N . 53733 1 114 . 2 . 2 34 34 LEU H H 1 8.1848 0.0000 . 1 . . . . . 185 LEU H . 53733 1 115 . 2 . 2 34 34 LEU C C 13 179.0068 0.0000 . 1 . . . . . 185 LEU C . 53733 1 116 . 2 . 2 34 34 LEU CA C 13 58.3130 0.0000 . 1 . . . . . 185 LEU CA . 53733 1 117 . 2 . 2 34 34 LEU N N 15 115.5412 0.0000 . 1 . . . . . 185 LEU N . 53733 1 118 . 2 . 2 35 35 MET H H 1 8.4695 0.0000 . 1 . . . . . 186 MET H . 53733 1 119 . 2 . 2 35 35 MET C C 13 181.1008 0.0000 . 1 . . . . . 186 MET C . 53733 1 120 . 2 . 2 35 35 MET CA C 13 59.5348 0.0000 . 1 . . . . . 186 MET CA . 53733 1 121 . 2 . 2 35 35 MET N N 15 121.6902 0.0000 . 1 . . . . . 186 MET N . 53733 1 122 . 2 . 2 36 36 MET H H 1 8.8574 0.0000 . 1 . . . . . 187 MET H . 53733 1 123 . 2 . 2 36 36 MET C C 13 175.6755 0.0000 . 1 . . . . . 187 MET C . 53733 1 124 . 2 . 2 36 36 MET CA C 13 56.7722 0.0000 . 1 . . . . . 187 MET CA . 53733 1 125 . 2 . 2 36 36 MET N N 15 118.2878 0.0000 . 1 . . . . . 187 MET N . 53733 1 126 . 2 . 2 37 37 ARG H H 1 7.2526 0.0000 . 1 . . . . . 188 ARG H . 53733 1 127 . 2 . 2 37 37 ARG C C 13 176.3841 0.0000 . 1 . . . . . 188 ARG C . 53733 1 128 . 2 . 2 37 37 ARG CA C 13 54.6189 0.0000 . 1 . . . . . 188 ARG CA . 53733 1 129 . 2 . 2 37 37 ARG N N 15 114.6445 0.0000 . 1 . . . . . 188 ARG N . 53733 1 130 . 2 . 2 38 38 GLY H H 1 7.8655 0.0000 . 1 . . . . . 189 GLY H . 53733 1 131 . 2 . 2 38 38 GLY C C 13 173.9227 0.0000 . 1 . . . . . 189 GLY C . 53733 1 132 . 2 . 2 38 38 GLY CA C 13 46.4868 0.0000 . 1 . . . . . 189 GLY CA . 53733 1 133 . 2 . 2 38 38 GLY N N 15 108.0868 0.0000 . 1 . . . . . 189 GLY N . 53733 1 134 . 2 . 2 39 39 LEU H H 1 8.1316 0.0000 . 1 . . . . . 190 LEU H . 53733 1 135 . 2 . 2 39 39 LEU C C 13 175.3134 0.0000 . 1 . . . . . 190 LEU C . 53733 1 136 . 2 . 2 39 39 LEU CA C 13 53.0739 0.0000 . 1 . . . . . 190 LEU CA . 53733 1 137 . 2 . 2 39 39 LEU N N 15 120.9605 0.0000 . 1 . . . . . 190 LEU N . 53733 1 138 . 2 . 2 40 40 ILE H H 1 7.9498 0.0000 . 1 . . . . . 191 ILE H . 53733 1 139 . 2 . 2 40 40 ILE CA C 13 57.9724 0.0000 . 1 . . . . . 191 ILE CA . 53733 1 140 . 2 . 2 40 40 ILE N N 15 117.7428 0.0000 . 1 . . . . . 191 ILE N . 53733 1 141 . 2 . 2 41 41 PRO C C 13 177.0807 0.0000 . 1 . . . . . 192 PRO C . 53733 1 142 . 2 . 2 41 41 PRO CA C 13 66.4128 0.0000 . 1 . . . . . 192 PRO CA . 53733 1 143 . 2 . 2 42 42 GLU H H 1 8.6988 0.0000 . 1 . . . . . 193 GLU H . 53733 1 144 . 2 . 2 42 42 GLU C C 13 177.4419 0.0000 . 1 . . . . . 193 GLU C . 53733 1 145 . 2 . 2 42 42 GLU CA C 13 59.7306 0.0000 . 1 . . . . . 193 GLU CA . 53733 1 146 . 2 . 2 42 42 GLU N N 15 112.4784 0.0000 . 1 . . . . . 193 GLU N . 53733 1 147 . 2 . 2 43 43 CYS H H 1 7.8066 0.0000 . 1 . . . . . 194 CYS H . 53733 1 148 . 2 . 2 43 43 CYS C C 13 173.4307 0.0000 . 1 . . . . . 194 CYS C . 53733 1 149 . 2 . 2 43 43 CYS CA C 13 58.7502 0.0000 . 1 . . . . . 194 CYS CA . 53733 1 150 . 2 . 2 43 43 CYS N N 15 116.0619 0.0000 . 1 . . . . . 194 CYS N . 53733 1 151 . 2 . 2 44 44 CYS H H 1 8.0501 0.0000 . 1 . . . . . 195 CYS H . 53733 1 152 . 2 . 2 44 44 CYS C C 13 172.2261 0.0000 . 1 . . . . . 195 CYS C . 53733 1 153 . 2 . 2 44 44 CYS CA C 13 58.5122 0.0000 . 1 . . . . . 195 CYS CA . 53733 1 154 . 2 . 2 44 44 CYS N N 15 117.3765 0.0000 . 1 . . . . . 195 CYS N . 53733 1 155 . 2 . 2 45 45 ALA H H 1 9.3353 0.0000 . 1 . . . . . 196 ALA H . 53733 1 156 . 2 . 2 45 45 ALA C C 13 174.5300 0.0000 . 1 . . . . . 196 ALA C . 53733 1 157 . 2 . 2 45 45 ALA CA C 13 51.2289 0.0000 . 1 . . . . . 196 ALA CA . 53733 1 158 . 2 . 2 45 45 ALA N N 15 123.7470 0.0000 . 1 . . . . . 196 ALA N . 53733 1 159 . 2 . 2 46 46 VAL H H 1 7.9194 0.0000 . 1 . . . . . 197 VAL H . 53733 1 160 . 2 . 2 46 46 VAL C C 13 173.9833 0.0000 . 1 . . . . . 197 VAL C . 53733 1 161 . 2 . 2 46 46 VAL CA C 13 59.6157 0.0000 . 1 . . . . . 197 VAL CA . 53733 1 162 . 2 . 2 46 46 VAL N N 15 118.8388 0.0000 . 1 . . . . . 197 VAL N . 53733 1 163 . 2 . 2 47 47 TYR H H 1 9.0345 0.0000 . 1 . . . . . 198 TYR H . 53733 1 164 . 2 . 2 47 47 TYR C C 13 174.0859 0.0000 . 1 . . . . . 198 TYR C . 53733 1 165 . 2 . 2 47 47 TYR CA C 13 56.4894 0.0000 . 1 . . . . . 198 TYR CA . 53733 1 166 . 2 . 2 47 47 TYR N N 15 122.7081 0.0000 . 1 . . . . . 198 TYR N . 53733 1 167 . 2 . 2 48 48 ARG H H 1 8.9588 0.0000 . 1 . . . . . 199 ARG H . 53733 1 168 . 2 . 2 48 48 ARG C C 13 174.2485 0.0000 . 1 . . . . . 199 ARG C . 53733 1 169 . 2 . 2 48 48 ARG CA C 13 53.8793 0.0000 . 1 . . . . . 199 ARG CA . 53733 1 170 . 2 . 2 48 48 ARG N N 15 117.9727 0.0000 . 1 . . . . . 199 ARG N . 53733 1 171 . 2 . 2 49 49 ILE H H 1 9.3418 0.0000 . 1 . . . . . 200 ILE H . 53733 1 172 . 2 . 2 49 49 ILE C C 13 176.0136 0.0000 . 1 . . . . . 200 ILE C . 53733 1 173 . 2 . 2 49 49 ILE CA C 13 59.8824 0.0000 . 1 . . . . . 200 ILE CA . 53733 1 174 . 2 . 2 49 49 ILE N N 15 123.5819 0.0000 . 1 . . . . . 200 ILE N . 53733 1 175 . 2 . 2 50 50 GLN H H 1 8.9588 0.0000 . 1 . . . . . 201 GLN H . 53733 1 176 . 2 . 2 50 50 GLN C C 13 175.1471 0.0000 . 1 . . . . . 201 GLN C . 53733 1 177 . 2 . 2 50 50 GLN CA C 13 54.7457 0.0000 . 1 . . . . . 201 GLN CA . 53733 1 178 . 2 . 2 50 50 GLN N N 15 128.3545 0.0000 . 1 . . . . . 201 GLN N . 53733 1 179 . 2 . 2 51 51 ASP H H 1 9.6000 0.0000 . 1 . . . . . 202 ASP H . 53733 1 180 . 2 . 2 51 51 ASP C C 13 175.9518 0.0000 . 1 . . . . . 202 ASP C . 53733 1 181 . 2 . 2 51 51 ASP CA C 13 55.7198 0.0000 . 1 . . . . . 202 ASP CA . 53733 1 182 . 2 . 2 51 51 ASP N N 15 128.7639 0.0000 . 1 . . . . . 202 ASP N . 53733 1 183 . 2 . 2 52 52 GLY H H 1 8.2663 0.0000 . 1 . . . . . 203 GLY H . 53733 1 184 . 2 . 2 52 52 GLY C C 13 173.4286 0.0000 . 1 . . . . . 203 GLY C . 53733 1 185 . 2 . 2 52 52 GLY CA C 13 45.4528 0.0000 . 1 . . . . . 203 GLY CA . 53733 1 186 . 2 . 2 52 52 GLY N N 15 102.7617 0.0000 . 1 . . . . . 203 GLY N . 53733 1 187 . 2 . 2 53 53 GLU H H 1 7.8257 0.0000 . 1 . . . . . 204 GLU H . 53733 1 188 . 2 . 2 53 53 GLU C C 13 174.6971 0.0000 . 1 . . . . . 204 GLU C . 53733 1 189 . 2 . 2 53 53 GLU CA C 13 54.5090 0.0000 . 1 . . . . . 204 GLU CA . 53733 1 190 . 2 . 2 53 53 GLU N N 15 120.8504 0.0000 . 1 . . . . . 204 GLU N . 53733 1 191 . 2 . 2 54 54 LYS H H 1 8.5543 0.0000 . 1 . . . . . 205 LYS H . 53733 1 192 . 2 . 2 54 54 LYS C C 13 176.0479 0.0000 . 1 . . . . . 205 LYS C . 53733 1 193 . 2 . 2 54 54 LYS CA C 13 56.6298 0.0000 . 1 . . . . . 205 LYS CA . 53733 1 194 . 2 . 2 54 54 LYS N N 15 123.7353 0.0000 . 1 . . . . . 205 LYS N . 53733 1 195 . 2 . 2 55 55 LYS H H 1 9.3754 0.0000 . 1 . . . . . 206 LYS H . 53733 1 196 . 2 . 2 55 55 LYS CA C 13 52.0943 0.0000 . 1 . . . . . 206 LYS CA . 53733 1 197 . 2 . 2 55 55 LYS N N 15 127.0398 0.0000 . 1 . . . . . 206 LYS N . 53733 1 198 . 2 . 2 56 56 PRO C C 13 176.3342 0.0000 . 1 . . . . . 207 PRO C . 53733 1 199 . 2 . 2 56 56 PRO CA C 13 63.2501 0.0000 . 1 . . . . . 207 PRO CA . 53733 1 200 . 2 . 2 57 57 ILE H H 1 8.0582 0.0000 . 1 . . . . . 208 ILE H . 53733 1 201 . 2 . 2 57 57 ILE C C 13 174.9144 0.0000 . 1 . . . . . 208 ILE C . 53733 1 202 . 2 . 2 57 57 ILE CA C 13 57.6218 0.0000 . 1 . . . . . 208 ILE CA . 53733 1 203 . 2 . 2 57 57 ILE N N 15 122.3511 0.0000 . 1 . . . . . 208 ILE N . 53733 1 204 . 2 . 2 58 58 GLY H H 1 8.5021 0.0000 . 1 . . . . . 209 GLY H . 53733 1 205 . 2 . 2 58 58 GLY C C 13 176.4184 0.0000 . 1 . . . . . 209 GLY C . 53733 1 206 . 2 . 2 58 58 GLY CA C 13 45.5028 0.0000 . 1 . . . . . 209 GLY CA . 53733 1 207 . 2 . 2 58 58 GLY N N 15 111.4057 0.0000 . 1 . . . . . 209 GLY N . 53733 1 208 . 2 . 2 59 59 TRP H H 1 8.9887 0.0000 . 1 . . . . . 210 TRP H . 53733 1 209 . 2 . 2 59 59 TRP C C 13 176.0681 0.0000 . 1 . . . . . 210 TRP C . 53733 1 210 . 2 . 2 59 59 TRP CA C 13 60.4549 0.0000 . 1 . . . . . 210 TRP CA . 53733 1 211 . 2 . 2 59 59 TRP N N 15 125.1330 0.0000 . 1 . . . . . 210 TRP N . 53733 1 212 . 2 . 2 60 60 ASP H H 1 8.5567 0.0000 . 1 . . . . . 211 ASP H . 53733 1 213 . 2 . 2 60 60 ASP C C 13 175.0252 0.0000 . 1 . . . . . 211 ASP C . 53733 1 214 . 2 . 2 60 60 ASP CA C 13 54.0501 0.0000 . 1 . . . . . 211 ASP CA . 53733 1 215 . 2 . 2 60 60 ASP N N 15 113.9798 0.0000 . 1 . . . . . 211 ASP N . 53733 1 216 . 2 . 2 61 61 THR H H 1 7.2796 0.0000 . 1 . . . . . 212 THR H . 53733 1 217 . 2 . 2 61 61 THR C C 13 172.7516 0.0000 . 1 . . . . . 212 THR C . 53733 1 218 . 2 . 2 61 61 THR CA C 13 63.5309 0.0000 . 1 . . . . . 212 THR CA . 53733 1 219 . 2 . 2 61 61 THR N N 15 116.0384 0.0000 . 1 . . . . . 212 THR N . 53733 1 220 . 2 . 2 62 62 ASP H H 1 7.3436 0.0000 . 1 . . . . . 213 ASP H . 53733 1 221 . 2 . 2 62 62 ASP C C 13 177.1371 0.0000 . 1 . . . . . 213 ASP C . 53733 1 222 . 2 . 2 62 62 ASP CA C 13 54.4142 0.0000 . 1 . . . . . 213 ASP CA . 53733 1 223 . 2 . 2 62 62 ASP N N 15 126.2071 0.0000 . 1 . . . . . 213 ASP N . 53733 1 224 . 2 . 2 63 63 ILE H H 1 9.1067 0.0000 . 1 . . . . . 214 ILE H . 53733 1 225 . 2 . 2 63 63 ILE C C 13 176.3161 0.0000 . 1 . . . . . 214 ILE C . 53733 1 226 . 2 . 2 63 63 ILE CA C 13 62.1067 0.0000 . 1 . . . . . 214 ILE CA . 53733 1 227 . 2 . 2 63 63 ILE N N 15 128.9289 0.0000 . 1 . . . . . 214 ILE N . 53733 1 228 . 2 . 2 64 64 SER H H 1 8.9604 0.0000 . 1 . . . . . 215 SER H . 53733 1 229 . 2 . 2 64 64 SER C C 13 177.6960 0.0000 . 1 . . . . . 215 SER C . 53733 1 230 . 2 . 2 64 64 SER CA C 13 61.1773 0.0000 . 1 . . . . . 215 SER CA . 53733 1 231 . 2 . 2 64 64 SER N N 15 118.0500 0.0000 . 1 . . . . . 215 SER N . 53733 1 232 . 2 . 2 65 65 TRP H H 1 8.0127 0.0000 . 1 . . . . . 216 TRP H . 53733 1 233 . 2 . 2 65 65 TRP C C 13 176.7264 0.0000 . 1 . . . . . 216 TRP C . 53733 1 234 . 2 . 2 65 65 TRP CA C 13 57.4917 0.0000 . 1 . . . . . 216 TRP CA . 53733 1 235 . 2 . 2 65 65 TRP N N 15 124.3585 0.0000 . 1 . . . . . 216 TRP N . 53733 1 236 . 2 . 2 66 66 LEU H H 1 7.8475 0.0000 . 1 . . . . . 217 LEU H . 53733 1 237 . 2 . 2 66 66 LEU C C 13 174.7135 0.0000 . 1 . . . . . 217 LEU C . 53733 1 238 . 2 . 2 66 66 LEU CA C 13 53.2285 0.0000 . 1 . . . . . 217 LEU CA . 53733 1 239 . 2 . 2 66 66 LEU N N 15 119.1629 0.0000 . 1 . . . . . 217 LEU N . 53733 1 240 . 2 . 2 67 67 THR H H 1 7.0219 0.0000 . 1 . . . . . 218 THR H . 53733 1 241 . 2 . 2 67 67 THR C C 13 175.5615 0.0000 . 1 . . . . . 218 THR C . 53733 1 242 . 2 . 2 67 67 THR CA C 13 65.4112 0.0000 . 1 . . . . . 218 THR CA . 53733 1 243 . 2 . 2 67 67 THR N N 15 113.2072 0.0000 . 1 . . . . . 218 THR N . 53733 1 244 . 2 . 2 68 68 GLY H H 1 8.9443 0.0000 . 1 . . . . . 219 GLY H . 53733 1 245 . 2 . 2 68 68 GLY C C 13 174.2815 0.0000 . 1 . . . . . 219 GLY C . 53733 1 246 . 2 . 2 68 68 GLY CA C 13 45.6846 0.0000 . 1 . . . . . 219 GLY CA . 53733 1 247 . 2 . 2 68 68 GLY N N 15 114.5942 0.0000 . 1 . . . . . 219 GLY N . 53733 1 248 . 2 . 2 69 69 GLU H H 1 8.2094 0.0000 . 1 . . . . . 220 GLU H . 53733 1 249 . 2 . 2 69 69 GLU C C 13 175.2670 0.0000 . 1 . . . . . 220 GLU C . 53733 1 250 . 2 . 2 69 69 GLU CA C 13 55.1157 0.0000 . 1 . . . . . 220 GLU CA . 53733 1 251 . 2 . 2 69 69 GLU N N 15 119.2213 0.0000 . 1 . . . . . 220 GLU N . 53733 1 252 . 2 . 2 70 70 GLU H H 1 8.4925 0.0000 . 1 . . . . . 221 GLU H . 53733 1 253 . 2 . 2 70 70 GLU C C 13 175.8473 0.0000 . 1 . . . . . 221 GLU C . 53733 1 254 . 2 . 2 70 70 GLU CA C 13 54.8249 0.0000 . 1 . . . . . 221 GLU CA . 53733 1 255 . 2 . 2 70 70 GLU N N 15 118.8229 0.0000 . 1 . . . . . 221 GLU N . 53733 1 256 . 2 . 2 71 71 LEU H H 1 8.7172 0.0000 . 1 . . . . . 222 LEU H . 53733 1 257 . 2 . 2 71 71 LEU C C 13 175.2603 0.0000 . 1 . . . . . 222 LEU C . 53733 1 258 . 2 . 2 71 71 LEU CA C 13 52.6151 0.0000 . 1 . . . . . 222 LEU CA . 53733 1 259 . 2 . 2 71 71 LEU N N 15 122.1663 0.0000 . 1 . . . . . 222 LEU N . 53733 1 260 . 2 . 2 72 72 HIS H H 1 9.0089 0.0000 . 1 . . . . . 223 HIS H . 53733 1 261 . 2 . 2 72 72 HIS C C 13 173.6165 0.0000 . 1 . . . . . 223 HIS C . 53733 1 262 . 2 . 2 72 72 HIS CA C 13 55.1420 0.0000 . 1 . . . . . 223 HIS CA . 53733 1 263 . 2 . 2 72 72 HIS N N 15 119.2599 0.0000 . 1 . . . . . 223 HIS N . 53733 1 264 . 2 . 2 73 73 VAL H H 1 8.6826 0.0000 . 1 . . . . . 224 VAL H . 53733 1 265 . 2 . 2 73 73 VAL C C 13 174.8964 0.0000 . 1 . . . . . 224 VAL C . 53733 1 266 . 2 . 2 73 73 VAL CA C 13 60.5992 0.0000 . 1 . . . . . 224 VAL CA . 53733 1 267 . 2 . 2 73 73 VAL N N 15 122.3405 0.0000 . 1 . . . . . 224 VAL N . 53733 1 268 . 2 . 2 74 74 GLU H H 1 9.0778 0.0000 . 1 . . . . . 225 GLU H . 53733 1 269 . 2 . 2 74 74 GLU C C 13 175.0189 0.0000 . 1 . . . . . 225 GLU C . 53733 1 270 . 2 . 2 74 74 GLU CA C 13 53.5765 0.0000 . 1 . . . . . 225 GLU CA . 53733 1 271 . 2 . 2 74 74 GLU N N 15 124.7166 0.0000 . 1 . . . . . 225 GLU N . 53733 1 272 . 2 . 2 75 75 VAL H H 1 8.6759 0.0000 . 1 . . . . . 226 VAL H . 53733 1 273 . 2 . 2 75 75 VAL C C 13 176.3200 0.0000 . 1 . . . . . 226 VAL C . 53733 1 274 . 2 . 2 75 75 VAL CA C 13 62.9341 0.0000 . 1 . . . . . 226 VAL CA . 53733 1 275 . 2 . 2 75 75 VAL N N 15 121.8191 0.0000 . 1 . . . . . 226 VAL N . 53733 1 276 . 2 . 2 76 76 LEU H H 1 8.3549 0.0000 . 1 . . . . . 227 LEU H . 53733 1 277 . 2 . 2 76 76 LEU CA C 13 57.3702 0.0000 . 1 . . . . . 227 LEU CA . 53733 1 278 . 2 . 2 76 76 LEU N N 15 133.1084 0.0000 . 1 . . . . . 227 LEU N . 53733 1 stop_ save_