data_51045 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51045 _Entry.Title ; AILV methyl assignments for beta 2 microglobulin bound to hpMR1 and Ac-6-FP ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-29 _Entry.Accession_date 2021-07-29 _Entry.Last_release_date 2021-07-29 _Entry.Original_release_date 2021-07-29 _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 Andrew McShan . C. . 0000-0002-3212-9867 51045 2 Nik Sgourakis . . . 0000-0003-3655-3902 51045 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51045 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 51045 '1H chemical shifts' 93 51045 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 . . 2022-08-24 2021-07-29 update BMRB 'update entry citation' 51045 1 . . 2021-08-30 2021-07-29 original author 'original release' 51045 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51044 'AILV methyl assignments of hpMR1 bound to Ac-6-FP, bB2m and TAPBPR' 51045 BMRB 51046 'AILV assignments of hpMR1 bound to bovien beta 2 microglobulin and Ac-6-FP' 51045 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51045 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35725941 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; TAPBPR employs a ligand-independent docking mechanism to chaperone MR1 molecules ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full 'Nature chemical biology' _Citation.Journal_volume 18 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1552-4469 _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 859 _Citation.Page_last 868 _Citation.Year 2022 _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 Andrew McShan A. C. . . 51045 1 2 Christine Devlin C. A. . . 51045 1 3 Georgia Papadaki G. F. . . 51045 1 4 Yi Sun Y. . . . 51045 1 5 Adam Green A. I. . . 51045 1 6 Giora Morozov G. I. . . 51045 1 7 George Burslem G. M. . . 51045 1 8 Erik Procko E. . . . 51045 1 9 Nikolaos Sgourakis N. G. . . 51045 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51045 _Assembly.ID 1 _Assembly.Name Bb2m/hpMR1/Ac-6-FP _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _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 hpMR1 1 $entity_1 . . no native no no . . . 51045 1 2 Bb2m 2 $entity_2 . . yes native no no . . . 51045 1 3 Ac-6-FP 3 $entity_30W . . no native no no . . . 51045 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51045 _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 ; MRTHSLRYFRLGVSDPIHGV PEFISVGYVDSHPITTYDSV TRQKEPRAPWMAENLAPDHW ERYTQLLRGWQQMFKVELKR LQRHYNHSGSHTYQRMIGCE LLEDGSTTGFLQYAYDGQDF LIFNKDTLSWLAVDNVAHTI KQAWEANQHELLYQKNWLEE ECIAWLKRFLEYGKDTLQRT EPPKVRVNHKETFPGITTLY CRAYGFYPPEISINWMKNGE EIFQDTDYGGILPSGDGTYQ TWVSVELDPQNGDIYSCHVE HGGVHMVLQGF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 271 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 . 51045 1 2 . ARG . 51045 1 3 . THR . 51045 1 4 . HIS . 51045 1 5 . SER . 51045 1 6 . LEU . 51045 1 7 . ARG . 51045 1 8 . TYR . 51045 1 9 . PHE . 51045 1 10 . ARG . 51045 1 11 . LEU . 51045 1 12 . GLY . 51045 1 13 . VAL . 51045 1 14 . SER . 51045 1 15 . ASP . 51045 1 16 . PRO . 51045 1 17 . ILE . 51045 1 18 . HIS . 51045 1 19 . GLY . 51045 1 20 . VAL . 51045 1 21 . PRO . 51045 1 22 . GLU . 51045 1 23 . PHE . 51045 1 24 . ILE . 51045 1 25 . SER . 51045 1 26 . VAL . 51045 1 27 . GLY . 51045 1 28 . TYR . 51045 1 29 . VAL . 51045 1 30 . ASP . 51045 1 31 . SER . 51045 1 32 . HIS . 51045 1 33 . PRO . 51045 1 34 . ILE . 51045 1 35 . THR . 51045 1 36 . THR . 51045 1 37 . TYR . 51045 1 38 . ASP . 51045 1 39 . SER . 51045 1 40 . VAL . 51045 1 41 . THR . 51045 1 42 . ARG . 51045 1 43 . GLN . 51045 1 44 . LYS . 51045 1 45 . GLU . 51045 1 46 . PRO . 51045 1 47 . ARG . 51045 1 48 . ALA . 51045 1 49 . PRO . 51045 1 50 . TRP . 51045 1 51 . MET . 51045 1 52 . ALA . 51045 1 53 . GLU . 51045 1 54 . ASN . 51045 1 55 . LEU . 51045 1 56 . ALA . 51045 1 57 . PRO . 51045 1 58 . ASP . 51045 1 59 . HIS . 51045 1 60 . TRP . 51045 1 61 . GLU . 51045 1 62 . ARG . 51045 1 63 . TYR . 51045 1 64 . THR . 51045 1 65 . GLN . 51045 1 66 . LEU . 51045 1 67 . LEU . 51045 1 68 . ARG . 51045 1 69 . GLY . 51045 1 70 . TRP . 51045 1 71 . GLN . 51045 1 72 . GLN . 51045 1 73 . MET . 51045 1 74 . PHE . 51045 1 75 . LYS . 51045 1 76 . VAL . 51045 1 77 . GLU . 51045 1 78 . LEU . 51045 1 79 . LYS . 51045 1 80 . ARG . 51045 1 81 . LEU . 51045 1 82 . GLN . 51045 1 83 . ARG . 51045 1 84 . HIS . 51045 1 85 . TYR . 51045 1 86 . ASN . 51045 1 87 . HIS . 51045 1 88 . SER . 51045 1 89 . GLY . 51045 1 90 . SER . 51045 1 91 . HIS . 51045 1 92 . THR . 51045 1 93 . TYR . 51045 1 94 . GLN . 51045 1 95 . ARG . 51045 1 96 . MET . 51045 1 97 . ILE . 51045 1 98 . GLY . 51045 1 99 . CYS . 51045 1 100 . GLU . 51045 1 101 . LEU . 51045 1 102 . LEU . 51045 1 103 . GLU . 51045 1 104 . ASP . 51045 1 105 . GLY . 51045 1 106 . SER . 51045 1 107 . THR . 51045 1 108 . THR . 51045 1 109 . GLY . 51045 1 110 . PHE . 51045 1 111 . LEU . 51045 1 112 . GLN . 51045 1 113 . TYR . 51045 1 114 . ALA . 51045 1 115 . TYR . 51045 1 116 . ASP . 51045 1 117 . GLY . 51045 1 118 . GLN . 51045 1 119 . ASP . 51045 1 120 . PHE . 51045 1 121 . LEU . 51045 1 122 . ILE . 51045 1 123 . PHE . 51045 1 124 . ASN . 51045 1 125 . LYS . 51045 1 126 . ASP . 51045 1 127 . THR . 51045 1 128 . LEU . 51045 1 129 . SER . 51045 1 130 . TRP . 51045 1 131 . LEU . 51045 1 132 . ALA . 51045 1 133 . VAL . 51045 1 134 . ASP . 51045 1 135 . ASN . 51045 1 136 . VAL . 51045 1 137 . ALA . 51045 1 138 . HIS . 51045 1 139 . THR . 51045 1 140 . ILE . 51045 1 141 . LYS . 51045 1 142 . GLN . 51045 1 143 . ALA . 51045 1 144 . TRP . 51045 1 145 . GLU . 51045 1 146 . ALA . 51045 1 147 . ASN . 51045 1 148 . GLN . 51045 1 149 . HIS . 51045 1 150 . GLU . 51045 1 151 . LEU . 51045 1 152 . LEU . 51045 1 153 . TYR . 51045 1 154 . GLN . 51045 1 155 . LYS . 51045 1 156 . ASN . 51045 1 157 . TRP . 51045 1 158 . LEU . 51045 1 159 . GLU . 51045 1 160 . GLU . 51045 1 161 . GLU . 51045 1 162 . CYS . 51045 1 163 . ILE . 51045 1 164 . ALA . 51045 1 165 . TRP . 51045 1 166 . LEU . 51045 1 167 . LYS . 51045 1 168 . ARG . 51045 1 169 . PHE . 51045 1 170 . LEU . 51045 1 171 . GLU . 51045 1 172 . TYR . 51045 1 173 . GLY . 51045 1 174 . LYS . 51045 1 175 . ASP . 51045 1 176 . THR . 51045 1 177 . LEU . 51045 1 178 . GLN . 51045 1 179 . ARG . 51045 1 180 . THR . 51045 1 181 . GLU . 51045 1 182 . PRO . 51045 1 183 . PRO . 51045 1 184 . LYS . 51045 1 185 . VAL . 51045 1 186 . ARG . 51045 1 187 . VAL . 51045 1 188 . ASN . 51045 1 189 . HIS . 51045 1 190 . LYS . 51045 1 191 . GLU . 51045 1 192 . THR . 51045 1 193 . PHE . 51045 1 194 . PRO . 51045 1 195 . GLY . 51045 1 196 . ILE . 51045 1 197 . THR . 51045 1 198 . THR . 51045 1 199 . LEU . 51045 1 200 . TYR . 51045 1 201 . CYS . 51045 1 202 . ARG . 51045 1 203 . ALA . 51045 1 204 . TYR . 51045 1 205 . GLY . 51045 1 206 . PHE . 51045 1 207 . TYR . 51045 1 208 . PRO . 51045 1 209 . PRO . 51045 1 210 . GLU . 51045 1 211 . ILE . 51045 1 212 . SER . 51045 1 213 . ILE . 51045 1 214 . ASN . 51045 1 215 . TRP . 51045 1 216 . MET . 51045 1 217 . LYS . 51045 1 218 . ASN . 51045 1 219 . GLY . 51045 1 220 . GLU . 51045 1 221 . GLU . 51045 1 222 . ILE . 51045 1 223 . PHE . 51045 1 224 . GLN . 51045 1 225 . ASP . 51045 1 226 . THR . 51045 1 227 . ASP . 51045 1 228 . TYR . 51045 1 229 . GLY . 51045 1 230 . GLY . 51045 1 231 . ILE . 51045 1 232 . LEU . 51045 1 233 . PRO . 51045 1 234 . SER . 51045 1 235 . GLY . 51045 1 236 . ASP . 51045 1 237 . GLY . 51045 1 238 . THR . 51045 1 239 . TYR . 51045 1 240 . GLN . 51045 1 241 . THR . 51045 1 242 . TRP . 51045 1 243 . VAL . 51045 1 244 . SER . 51045 1 245 . VAL . 51045 1 246 . GLU . 51045 1 247 . LEU . 51045 1 248 . ASP . 51045 1 249 . PRO . 51045 1 250 . GLN . 51045 1 251 . ASN . 51045 1 252 . GLY . 51045 1 253 . ASP . 51045 1 254 . ILE . 51045 1 255 . TYR . 51045 1 256 . SER . 51045 1 257 . CYS . 51045 1 258 . HIS . 51045 1 259 . VAL . 51045 1 260 . GLU . 51045 1 261 . HIS . 51045 1 262 . GLY . 51045 1 263 . GLY . 51045 1 264 . VAL . 51045 1 265 . HIS . 51045 1 266 . MET . 51045 1 267 . VAL . 51045 1 268 . LEU . 51045 1 269 . GLN . 51045 1 270 . GLY . 51045 1 271 . PHE . 51045 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 51045 1 . ARG 2 2 51045 1 . THR 3 3 51045 1 . HIS 4 4 51045 1 . SER 5 5 51045 1 . LEU 6 6 51045 1 . ARG 7 7 51045 1 . TYR 8 8 51045 1 . PHE 9 9 51045 1 . ARG 10 10 51045 1 . LEU 11 11 51045 1 . GLY 12 12 51045 1 . VAL 13 13 51045 1 . SER 14 14 51045 1 . ASP 15 15 51045 1 . PRO 16 16 51045 1 . ILE 17 17 51045 1 . HIS 18 18 51045 1 . GLY 19 19 51045 1 . VAL 20 20 51045 1 . PRO 21 21 51045 1 . GLU 22 22 51045 1 . PHE 23 23 51045 1 . ILE 24 24 51045 1 . SER 25 25 51045 1 . VAL 26 26 51045 1 . GLY 27 27 51045 1 . TYR 28 28 51045 1 . VAL 29 29 51045 1 . ASP 30 30 51045 1 . SER 31 31 51045 1 . HIS 32 32 51045 1 . PRO 33 33 51045 1 . ILE 34 34 51045 1 . THR 35 35 51045 1 . THR 36 36 51045 1 . TYR 37 37 51045 1 . ASP 38 38 51045 1 . SER 39 39 51045 1 . VAL 40 40 51045 1 . THR 41 41 51045 1 . ARG 42 42 51045 1 . GLN 43 43 51045 1 . LYS 44 44 51045 1 . GLU 45 45 51045 1 . PRO 46 46 51045 1 . ARG 47 47 51045 1 . ALA 48 48 51045 1 . PRO 49 49 51045 1 . TRP 50 50 51045 1 . MET 51 51 51045 1 . ALA 52 52 51045 1 . GLU 53 53 51045 1 . ASN 54 54 51045 1 . LEU 55 55 51045 1 . ALA 56 56 51045 1 . PRO 57 57 51045 1 . ASP 58 58 51045 1 . HIS 59 59 51045 1 . TRP 60 60 51045 1 . GLU 61 61 51045 1 . ARG 62 62 51045 1 . TYR 63 63 51045 1 . THR 64 64 51045 1 . GLN 65 65 51045 1 . LEU 66 66 51045 1 . LEU 67 67 51045 1 . ARG 68 68 51045 1 . GLY 69 69 51045 1 . TRP 70 70 51045 1 . GLN 71 71 51045 1 . GLN 72 72 51045 1 . MET 73 73 51045 1 . PHE 74 74 51045 1 . LYS 75 75 51045 1 . VAL 76 76 51045 1 . GLU 77 77 51045 1 . LEU 78 78 51045 1 . LYS 79 79 51045 1 . ARG 80 80 51045 1 . LEU 81 81 51045 1 . GLN 82 82 51045 1 . ARG 83 83 51045 1 . HIS 84 84 51045 1 . TYR 85 85 51045 1 . ASN 86 86 51045 1 . HIS 87 87 51045 1 . SER 88 88 51045 1 . GLY 89 89 51045 1 . SER 90 90 51045 1 . HIS 91 91 51045 1 . THR 92 92 51045 1 . TYR 93 93 51045 1 . GLN 94 94 51045 1 . ARG 95 95 51045 1 . MET 96 96 51045 1 . ILE 97 97 51045 1 . GLY 98 98 51045 1 . CYS 99 99 51045 1 . GLU 100 100 51045 1 . LEU 101 101 51045 1 . LEU 102 102 51045 1 . GLU 103 103 51045 1 . ASP 104 104 51045 1 . GLY 105 105 51045 1 . SER 106 106 51045 1 . THR 107 107 51045 1 . THR 108 108 51045 1 . GLY 109 109 51045 1 . PHE 110 110 51045 1 . LEU 111 111 51045 1 . GLN 112 112 51045 1 . TYR 113 113 51045 1 . ALA 114 114 51045 1 . TYR 115 115 51045 1 . ASP 116 116 51045 1 . GLY 117 117 51045 1 . GLN 118 118 51045 1 . ASP 119 119 51045 1 . PHE 120 120 51045 1 . LEU 121 121 51045 1 . ILE 122 122 51045 1 . PHE 123 123 51045 1 . ASN 124 124 51045 1 . LYS 125 125 51045 1 . ASP 126 126 51045 1 . THR 127 127 51045 1 . LEU 128 128 51045 1 . SER 129 129 51045 1 . TRP 130 130 51045 1 . LEU 131 131 51045 1 . ALA 132 132 51045 1 . VAL 133 133 51045 1 . ASP 134 134 51045 1 . ASN 135 135 51045 1 . VAL 136 136 51045 1 . ALA 137 137 51045 1 . HIS 138 138 51045 1 . THR 139 139 51045 1 . ILE 140 140 51045 1 . LYS 141 141 51045 1 . GLN 142 142 51045 1 . ALA 143 143 51045 1 . TRP 144 144 51045 1 . GLU 145 145 51045 1 . ALA 146 146 51045 1 . ASN 147 147 51045 1 . GLN 148 148 51045 1 . HIS 149 149 51045 1 . GLU 150 150 51045 1 . LEU 151 151 51045 1 . LEU 152 152 51045 1 . TYR 153 153 51045 1 . GLN 154 154 51045 1 . LYS 155 155 51045 1 . ASN 156 156 51045 1 . TRP 157 157 51045 1 . LEU 158 158 51045 1 . GLU 159 159 51045 1 . GLU 160 160 51045 1 . GLU 161 161 51045 1 . CYS 162 162 51045 1 . ILE 163 163 51045 1 . ALA 164 164 51045 1 . TRP 165 165 51045 1 . LEU 166 166 51045 1 . LYS 167 167 51045 1 . ARG 168 168 51045 1 . PHE 169 169 51045 1 . LEU 170 170 51045 1 . GLU 171 171 51045 1 . TYR 172 172 51045 1 . GLY 173 173 51045 1 . LYS 174 174 51045 1 . ASP 175 175 51045 1 . THR 176 176 51045 1 . LEU 177 177 51045 1 . GLN 178 178 51045 1 . ARG 179 179 51045 1 . THR 180 180 51045 1 . GLU 181 181 51045 1 . PRO 182 182 51045 1 . PRO 183 183 51045 1 . LYS 184 184 51045 1 . VAL 185 185 51045 1 . ARG 186 186 51045 1 . VAL 187 187 51045 1 . ASN 188 188 51045 1 . HIS 189 189 51045 1 . LYS 190 190 51045 1 . GLU 191 191 51045 1 . THR 192 192 51045 1 . PHE 193 193 51045 1 . PRO 194 194 51045 1 . GLY 195 195 51045 1 . ILE 196 196 51045 1 . THR 197 197 51045 1 . THR 198 198 51045 1 . LEU 199 199 51045 1 . TYR 200 200 51045 1 . CYS 201 201 51045 1 . ARG 202 202 51045 1 . ALA 203 203 51045 1 . TYR 204 204 51045 1 . GLY 205 205 51045 1 . PHE 206 206 51045 1 . TYR 207 207 51045 1 . PRO 208 208 51045 1 . PRO 209 209 51045 1 . GLU 210 210 51045 1 . ILE 211 211 51045 1 . SER 212 212 51045 1 . ILE 213 213 51045 1 . ASN 214 214 51045 1 . TRP 215 215 51045 1 . MET 216 216 51045 1 . LYS 217 217 51045 1 . ASN 218 218 51045 1 . GLY 219 219 51045 1 . GLU 220 220 51045 1 . GLU 221 221 51045 1 . ILE 222 222 51045 1 . PHE 223 223 51045 1 . GLN 224 224 51045 1 . ASP 225 225 51045 1 . THR 226 226 51045 1 . ASP 227 227 51045 1 . TYR 228 228 51045 1 . GLY 229 229 51045 1 . GLY 230 230 51045 1 . ILE 231 231 51045 1 . LEU 232 232 51045 1 . PRO 233 233 51045 1 . SER 234 234 51045 1 . GLY 235 235 51045 1 . ASP 236 236 51045 1 . GLY 237 237 51045 1 . THR 238 238 51045 1 . TYR 239 239 51045 1 . GLN 240 240 51045 1 . THR 241 241 51045 1 . TRP 242 242 51045 1 . VAL 243 243 51045 1 . SER 244 244 51045 1 . VAL 245 245 51045 1 . GLU 246 246 51045 1 . LEU 247 247 51045 1 . ASP 248 248 51045 1 . PRO 249 249 51045 1 . GLN 250 250 51045 1 . ASN 251 251 51045 1 . GLY 252 252 51045 1 . ASP 253 253 51045 1 . ILE 254 254 51045 1 . TYR 255 255 51045 1 . SER 256 256 51045 1 . CYS 257 257 51045 1 . HIS 258 258 51045 1 . VAL 259 259 51045 1 . GLU 260 260 51045 1 . HIS 261 261 51045 1 . GLY 262 262 51045 1 . GLY 263 263 51045 1 . VAL 264 264 51045 1 . HIS 265 265 51045 1 . MET 266 266 51045 1 . VAL 267 267 51045 1 . LEU 268 268 51045 1 . GLN 269 269 51045 1 . GLY 270 270 51045 1 . PHE 271 271 51045 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51045 _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 ; MIQRPPKIQVYSRHPPEDGK PNYLNCYVYGFHPPQIEIDL LKNGEKIKSEQSDLSFSKDW SFYLLSHAEFTPNSKDQYSC RVKHVTLEQPRIVKWDRDL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 . MET . 51045 2 2 . ILE . 51045 2 3 . GLN . 51045 2 4 . ARG . 51045 2 5 . PRO . 51045 2 6 . PRO . 51045 2 7 . LYS . 51045 2 8 . ILE . 51045 2 9 . GLN . 51045 2 10 . VAL . 51045 2 11 . TYR . 51045 2 12 . SER . 51045 2 13 . ARG . 51045 2 14 . HIS . 51045 2 15 . PRO . 51045 2 16 . PRO . 51045 2 17 . GLU . 51045 2 18 . ASP . 51045 2 19 . GLY . 51045 2 20 . LYS . 51045 2 21 . PRO . 51045 2 22 . ASN . 51045 2 23 . TYR . 51045 2 24 . LEU . 51045 2 25 . ASN . 51045 2 26 . CYS . 51045 2 27 . TYR . 51045 2 28 . VAL . 51045 2 29 . TYR . 51045 2 30 . GLY . 51045 2 31 . PHE . 51045 2 32 . HIS . 51045 2 33 . PRO . 51045 2 34 . PRO . 51045 2 35 . GLN . 51045 2 36 . ILE . 51045 2 37 . GLU . 51045 2 38 . ILE . 51045 2 39 . ASP . 51045 2 40 . LEU . 51045 2 41 . LEU . 51045 2 42 . LYS . 51045 2 43 . ASN . 51045 2 44 . GLY . 51045 2 45 . GLU . 51045 2 46 . LYS . 51045 2 47 . ILE . 51045 2 48 . LYS . 51045 2 49 . SER . 51045 2 50 . GLU . 51045 2 51 . GLN . 51045 2 52 . SER . 51045 2 53 . ASP . 51045 2 54 . LEU . 51045 2 55 . SER . 51045 2 56 . PHE . 51045 2 57 . SER . 51045 2 58 . LYS . 51045 2 59 . ASP . 51045 2 60 . TRP . 51045 2 61 . SER . 51045 2 62 . PHE . 51045 2 63 . TYR . 51045 2 64 . LEU . 51045 2 65 . LEU . 51045 2 66 . SER . 51045 2 67 . HIS . 51045 2 68 . ALA . 51045 2 69 . GLU . 51045 2 70 . PHE . 51045 2 71 . THR . 51045 2 72 . PRO . 51045 2 73 . ASN . 51045 2 74 . SER . 51045 2 75 . LYS . 51045 2 76 . ASP . 51045 2 77 . GLN . 51045 2 78 . TYR . 51045 2 79 . SER . 51045 2 80 . CYS . 51045 2 81 . ARG . 51045 2 82 . VAL . 51045 2 83 . LYS . 51045 2 84 . HIS . 51045 2 85 . VAL . 51045 2 86 . THR . 51045 2 87 . LEU . 51045 2 88 . GLU . 51045 2 89 . GLN . 51045 2 90 . PRO . 51045 2 91 . ARG . 51045 2 92 . ILE . 51045 2 93 . VAL . 51045 2 94 . LYS . 51045 2 95 . TRP . 51045 2 96 . ASP . 51045 2 97 . ARG . 51045 2 98 . ASP . 51045 2 99 . LEU . 51045 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 . MET 1 1 51045 2 . ILE 2 2 51045 2 . GLN 3 3 51045 2 . ARG 4 4 51045 2 . PRO 5 5 51045 2 . PRO 6 6 51045 2 . LYS 7 7 51045 2 . ILE 8 8 51045 2 . GLN 9 9 51045 2 . VAL 10 10 51045 2 . TYR 11 11 51045 2 . SER 12 12 51045 2 . ARG 13 13 51045 2 . HIS 14 14 51045 2 . PRO 15 15 51045 2 . PRO 16 16 51045 2 . GLU 17 17 51045 2 . ASP 18 18 51045 2 . GLY 19 19 51045 2 . LYS 20 20 51045 2 . PRO 21 21 51045 2 . ASN 22 22 51045 2 . TYR 23 23 51045 2 . LEU 24 24 51045 2 . ASN 25 25 51045 2 . CYS 26 26 51045 2 . TYR 27 27 51045 2 . VAL 28 28 51045 2 . TYR 29 29 51045 2 . GLY 30 30 51045 2 . PHE 31 31 51045 2 . HIS 32 32 51045 2 . PRO 33 33 51045 2 . PRO 34 34 51045 2 . GLN 35 35 51045 2 . ILE 36 36 51045 2 . GLU 37 37 51045 2 . ILE 38 38 51045 2 . ASP 39 39 51045 2 . LEU 40 40 51045 2 . LEU 41 41 51045 2 . LYS 42 42 51045 2 . ASN 43 43 51045 2 . GLY 44 44 51045 2 . GLU 45 45 51045 2 . LYS 46 46 51045 2 . ILE 47 47 51045 2 . LYS 48 48 51045 2 . SER 49 49 51045 2 . GLU 50 50 51045 2 . GLN 51 51 51045 2 . SER 52 52 51045 2 . ASP 53 53 51045 2 . LEU 54 54 51045 2 . SER 55 55 51045 2 . PHE 56 56 51045 2 . SER 57 57 51045 2 . LYS 58 58 51045 2 . ASP 59 59 51045 2 . TRP 60 60 51045 2 . SER 61 61 51045 2 . PHE 62 62 51045 2 . TYR 63 63 51045 2 . LEU 64 64 51045 2 . LEU 65 65 51045 2 . SER 66 66 51045 2 . HIS 67 67 51045 2 . ALA 68 68 51045 2 . GLU 69 69 51045 2 . PHE 70 70 51045 2 . THR 71 71 51045 2 . PRO 72 72 51045 2 . ASN 73 73 51045 2 . SER 74 74 51045 2 . LYS 75 75 51045 2 . ASP 76 76 51045 2 . GLN 77 77 51045 2 . TYR 78 78 51045 2 . SER 79 79 51045 2 . CYS 80 80 51045 2 . ARG 81 81 51045 2 . VAL 82 82 51045 2 . LYS 83 83 51045 2 . HIS 84 84 51045 2 . VAL 85 85 51045 2 . THR 86 86 51045 2 . LEU 87 87 51045 2 . GLU 88 88 51045 2 . GLN 89 89 51045 2 . PRO 90 90 51045 2 . ARG 91 91 51045 2 . ILE 92 92 51045 2 . VAL 93 93 51045 2 . LYS 94 94 51045 2 . TRP 95 95 51045 2 . ASP 96 96 51045 2 . ARG 97 97 51045 2 . ASP 98 98 51045 2 . LEU 99 99 51045 2 stop_ save_ save_entity_30W _Entity.Sf_category entity _Entity.Sf_framecode entity_30W _Entity.Entry_ID 51045 _Entity.ID 3 _Entity.BMRB_code 30W _Entity.Name entity_30W _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 30W _Entity.Nonpolymer_comp_label $chem_comp_30W _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 233.184 _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 N-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide BMRB 51045 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide BMRB 51045 3 30W 'Three letter code' 51045 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 30W $chem_comp_30W 51045 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 51045 _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 . . . . . . . . . . . . 'in both Homo sapiens and Bos taurus' 51045 1 2 2 $entity_2 . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . 51045 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 51045 _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 . . pET28a . . . 51045 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28a . . . 51045 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_30W _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_30W _Chem_comp.Entry_ID 51045 _Chem_comp.ID 30W _Chem_comp.Provenance PDB _Chem_comp.Name N-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 30W _Chem_comp.PDB_code 30W _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 30W _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H7N5O3/c1-4(16)11-9-13-7-6(8(17)14-9)12-5(3-15)2-10-7/h2-3H,1H3,(H2,10,11,13,14,16,17) _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 'Acetyl 6-formylpterin' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H7 N5 O3' _Chem_comp.Formula_weight 233.184 _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 4PJ5 _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 CC(=O)NC1=Nc2c(nc(cn2)C=O)C(=O)N1 SMILES 'OpenEye OEToolkits' 1.9.2 51045 30W CC(=O)NC1=Nc2c(nc(cn2)C=O)C(=O)N1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.9.2 51045 30W CC(=O)NC1=Nc2ncc(C=O)nc2C(=O)N1 SMILES CACTVS 3.385 51045 30W CC(=O)NC1=Nc2ncc(C=O)nc2C(=O)N1 SMILES_CANONICAL CACTVS 3.385 51045 30W DDBCPKAHJKOGKK-UHFFFAOYSA-N InChIKey InChI 1.03 51045 30W InChI=1S/C9H7N5O3/c1-4(16)11-9-13-7-6(8(17)14-9)12-5(3-15)2-10-7/h2-3H,1H3,(H2,10,11,13,14,16,17) InChI InChI 1.03 51045 30W O=C(NC2=Nc1ncc(nc1C(=O)N2)C=O)C SMILES ACDLabs 12.01 51045 30W 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 N-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide 'SYSTEMATIC NAME' ACDLabs 12.01 51045 30W N-(6-methanoyl-4-oxidanylidene-3H-pteridin-2-yl)ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.9.2 51045 30W 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 C4 C4 C4 C1 . C . . N 0 . . . 1 N N . . . . -88.745 . 63.138 . 93.736 . 0.298 -1.814 -0.001 1 . 51045 30W C6 C6 C6 C2 . C . . N 0 . . . 1 Y N . . . . -89.780 . 66.283 . 92.291 . 2.904 0.754 -0.000 2 . 51045 30W C11 C11 C11 C3 . C . . N 0 . . . 1 N N . . . . -83.522 . 61.437 . 95.641 . -5.305 0.492 -0.001 3 . 51045 30W C7 C7 C7 C4 . C . . N 0 . . . 1 Y N . . . . -88.605 . 67.031 . 92.395 . 2.129 1.925 0.001 4 . 51045 30W C9 C9 C9 C5 . C . . N 0 . . . 1 N N . . . . -90.913 . 66.824 . 91.677 . 4.374 0.848 -0.000 5 . 51045 30W C10 C10 C10 C6 . C . . N 0 . . . 1 N N . . . . -84.938 . 61.707 . 95.116 . -3.799 0.521 -0.000 6 . 51045 30W N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . -86.419 . 64.653 . 93.923 . -1.126 0.559 0.000 7 . 51045 30W N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . -85.230 . 62.996 . 94.915 . -3.102 -0.632 -0.000 8 . 51045 30W N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . -87.588 . 62.597 . 94.327 . -1.056 -1.791 -0.001 9 . 51045 30W O10 O10 O10 O9 . O . . N 0 . . . 1 N N . . . . -85.697 . 60.778 . 94.897 . -3.213 1.583 0.000 10 . 51045 30W C2 C2 C2 C7 . C . . N 0 . . . 1 N N . . . . -86.397 . 63.394 . 94.384 . -1.726 -0.606 -0.000 11 . 51045 30W C8A C8A C8A C8 . C . . N 0 . . . 1 Y N . . . . -87.513 . 65.179 . 93.370 . 0.213 0.666 0.000 12 . 51045 30W N8 N8 N8 N4 . N . . N 0 . . . 1 Y N . . . . -87.481 . 66.461 . 92.995 . 0.815 1.857 0.001 13 . 51045 30W N5 N5 N5 N5 . N . . N 0 . . . 1 Y N . . . . -89.795 . 65.011 . 92.733 . 2.316 -0.439 -0.001 14 . 51045 30W C4A C4A C4A C9 . C . . N 0 . . . 1 Y N . . . . -88.706 . 64.456 . 93.292 . 0.999 -0.515 -0.001 15 . 51045 30W O4 O4 O4 O2 . O . . N 0 . . . 1 N N . . . . -89.792 . 62.488 . 93.671 . 0.912 -2.864 0.003 16 . 51045 30W H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -83.374 . 60.353 . 95.757 . -5.659 -0.029 0.889 17 . 51045 30W H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -82.785 . 61.833 . 94.927 . -5.688 1.512 -0.000 18 . 51045 30W H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -83.392 . 61.931 . 96.615 . -5.658 -0.029 -0.891 19 . 51045 30W H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -88.567 . 68.041 . 92.015 . 2.615 2.889 0.002 20 . 51045 30W H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -91.871 . 66.333 . 91.765 . 4.853 1.815 0.001 21 . 51045 30W H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . -84.555 . 63.689 . 95.169 . -3.571 -1.482 -0.001 22 . 51045 30W H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . -87.596 . 61.670 . 94.702 . -1.551 -2.625 -0.001 23 . 51045 30W O9 O9 O9 O3 . O . . N 0 . . . 1 N N . . . . -90.791 . 67.985 . 90.963 . 5.045 -0.162 -0.001 24 . 51045 30W 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 . SING C9 C6 N N 1 . 51045 30W 2 . DOUB C6 C7 Y N 2 . 51045 30W 3 . SING C6 N5 Y N 3 . 51045 30W 4 . SING C7 N8 Y N 4 . 51045 30W 5 . DOUB N5 C4A Y N 5 . 51045 30W 6 . DOUB N8 C8A Y N 6 . 51045 30W 7 . SING C4A C8A Y N 7 . 51045 30W 8 . SING C4A C4 N N 8 . 51045 30W 9 . SING C8A N1 N N 9 . 51045 30W 10 . DOUB O4 C4 N N 10 . 51045 30W 11 . SING C4 N3 N N 11 . 51045 30W 12 . DOUB N1 C2 N N 12 . 51045 30W 13 . SING N3 C2 N N 13 . 51045 30W 14 . SING C2 N2 N N 14 . 51045 30W 15 . DOUB O10 C10 N N 15 . 51045 30W 16 . SING N2 C10 N N 16 . 51045 30W 17 . SING C10 C11 N N 17 . 51045 30W 18 . SING C11 H1 N N 18 . 51045 30W 19 . SING C11 H2 N N 19 . 51045 30W 20 . SING C11 H3 N N 20 . 51045 30W 21 . SING C7 H4 N N 21 . 51045 30W 22 . SING C9 H5 N N 22 . 51045 30W 23 . SING N2 H8 N N 23 . 51045 30W 24 . SING N3 H9 N N 24 . 51045 30W 25 . DOUB C9 O9 N N 25 . 51045 30W stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51045 _Sample.ID 1 _Sample.Name NMRsample1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 bB2m '[U-12C; U-15N; U-2H; Ala CB, Ile CD1, Leu CD1/CD2, Val CG1/CG2]]' . . 2 $entity_2 . . 250 . . uM . . . . 51045 1 2 hpMR1 'natural abundance' . . 1 $entity_1 . . 250 . . uM . . . . 51045 1 3 Acetyl-6-formylpterin 'natural abundance' . . 3 $entity_30W . . 250 . . uM . . . . 51045 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 51045 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51045 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 51045 _Sample_condition_list.ID 1 _Sample_condition_list.Name conditions1 _Sample_condition_list.Details 'buffer: 50 mM NaCl, 20 mM sodium phosphate pH 7.2, 10% 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' 50 . mM 51045 1 pH 7.2 . pH 51045 1 pressure 1 . atm 51045 1 temperature 298.15 . K 51045 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51045 _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' . 51045 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51045 _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 . 51045 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51045 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51045 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 51045 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51045 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51045 _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-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51045 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51045 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 51045 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 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 'methyl carbon' . . . . ppm 4.7 internal direct 1 . . . . . 51045 1 H 1 water 'methyl protons' . . . . ppm 4.7 internal direct 1 . . . . . 51045 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 51045 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assignments _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-13C HMQC' . . . 51045 1 2 '3D 1H-13C NOESY' . . . 51045 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 . . 51045 1 2 $software_2 . . 51045 1 3 $software_3 . . 51045 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 ILE HD11 H 1 0.855 . . . . . . . . 2 I QD1 . 51045 1 2 . 2 . 2 2 2 ILE HD12 H 1 0.855 . . . . . . . . 2 I QD1 . 51045 1 3 . 2 . 2 2 2 ILE HD13 H 1 0.855 . . . . . . . . 2 I QD1 . 51045 1 4 . 2 . 2 2 2 ILE CD1 C 13 12.608 . . . . . . . . 2 I CD1 . 51045 1 5 . 2 . 2 8 8 ILE HD11 H 1 0.630 . . . . . . . . 8 I QD1 . 51045 1 6 . 2 . 2 8 8 ILE HD12 H 1 0.630 . . . . . . . . 8 I QD1 . 51045 1 7 . 2 . 2 8 8 ILE HD13 H 1 0.630 . . . . . . . . 8 I QD1 . 51045 1 8 . 2 . 2 8 8 ILE CD1 C 13 15.128 . . . . . . . . 8 I CD1 . 51045 1 9 . 2 . 2 10 10 VAL HG11 H 1 0.823 . . . . . . . . 10 V QG1 . 51045 1 10 . 2 . 2 10 10 VAL HG12 H 1 0.823 . . . . . . . . 10 V QG1 . 51045 1 11 . 2 . 2 10 10 VAL HG13 H 1 0.823 . . . . . . . . 10 V QG1 . 51045 1 12 . 2 . 2 10 10 VAL HG21 H 1 0.924 . . . . . . . . 10 V QG2 . 51045 1 13 . 2 . 2 10 10 VAL HG22 H 1 0.924 . . . . . . . . 10 V QG2 . 51045 1 14 . 2 . 2 10 10 VAL HG23 H 1 0.924 . . . . . . . . 10 V QG2 . 51045 1 15 . 2 . 2 10 10 VAL CG1 C 13 20.928 . . . . . . . . 10 V CG1 . 51045 1 16 . 2 . 2 10 10 VAL CG2 C 13 24.175 . . . . . . . . 10 V CG2 . 51045 1 17 . 2 . 2 24 24 LEU HD11 H 1 -0.813 . . . . . . . . 24 L QD1 . 51045 1 18 . 2 . 2 24 24 LEU HD12 H 1 -0.813 . . . . . . . . 24 L QD1 . 51045 1 19 . 2 . 2 24 24 LEU HD13 H 1 -0.813 . . . . . . . . 24 L QD1 . 51045 1 20 . 2 . 2 24 24 LEU HD21 H 1 -0.167 . . . . . . . . 24 L QD2 . 51045 1 21 . 2 . 2 24 24 LEU HD22 H 1 -0.167 . . . . . . . . 24 L QD2 . 51045 1 22 . 2 . 2 24 24 LEU HD23 H 1 -0.167 . . . . . . . . 24 L QD2 . 51045 1 23 . 2 . 2 24 24 LEU CD1 C 13 20.531 . . . . . . . . 24 L CD1 . 51045 1 24 . 2 . 2 24 24 LEU CD2 C 13 25.895 . . . . . . . . 24 L CD2 . 51045 1 25 . 2 . 2 28 28 VAL HG11 H 1 0.821 . . . . . . . . 28 V QG1 . 51045 1 26 . 2 . 2 28 28 VAL HG12 H 1 0.821 . . . . . . . . 28 V QG1 . 51045 1 27 . 2 . 2 28 28 VAL HG13 H 1 0.821 . . . . . . . . 28 V QG1 . 51045 1 28 . 2 . 2 28 28 VAL HG21 H 1 0.882 . . . . . . . . 28 V QG2 . 51045 1 29 . 2 . 2 28 28 VAL HG22 H 1 0.882 . . . . . . . . 28 V QG2 . 51045 1 30 . 2 . 2 28 28 VAL HG23 H 1 0.882 . . . . . . . . 28 V QG2 . 51045 1 31 . 2 . 2 28 28 VAL CG1 C 13 23.321 . . . . . . . . 28 V CG1 . 51045 1 32 . 2 . 2 28 28 VAL CG2 C 13 23.298 . . . . . . . . 28 V CG2 . 51045 1 33 . 2 . 2 36 36 ILE HD11 H 1 -0.649 . . . . . . . . 36 I QD1 . 51045 1 34 . 2 . 2 36 36 ILE HD12 H 1 -0.649 . . . . . . . . 36 I QD1 . 51045 1 35 . 2 . 2 36 36 ILE HD13 H 1 -0.649 . . . . . . . . 36 I QD1 . 51045 1 36 . 2 . 2 36 36 ILE CD1 C 13 12.888 . . . . . . . . 36 I CD1 . 51045 1 37 . 2 . 2 38 38 ILE HD11 H 1 0.678 . . . . . . . . 38 I QD1 . 51045 1 38 . 2 . 2 38 38 ILE HD12 H 1 0.678 . . . . . . . . 38 I QD1 . 51045 1 39 . 2 . 2 38 38 ILE HD13 H 1 0.678 . . . . . . . . 38 I QD1 . 51045 1 40 . 2 . 2 38 38 ILE CD1 C 13 15.712 . . . . . . . . 38 I CD1 . 51045 1 41 . 2 . 2 40 40 LEU HD11 H 1 0.636 . . . . . . . . 40 L QD1 . 51045 1 42 . 2 . 2 40 40 LEU HD12 H 1 0.636 . . . . . . . . 40 L QD1 . 51045 1 43 . 2 . 2 40 40 LEU HD13 H 1 0.636 . . . . . . . . 40 L QD1 . 51045 1 44 . 2 . 2 40 40 LEU HD21 H 1 0.674 . . . . . . . . 40 L QD2 . 51045 1 45 . 2 . 2 40 40 LEU HD22 H 1 0.674 . . . . . . . . 40 L QD2 . 51045 1 46 . 2 . 2 40 40 LEU HD23 H 1 0.674 . . . . . . . . 40 L QD2 . 51045 1 47 . 2 . 2 40 40 LEU CD1 C 13 25.970 . . . . . . . . 40 L CD1 . 51045 1 48 . 2 . 2 40 40 LEU CD2 C 13 24.699 . . . . . . . . 40 L CD2 . 51045 1 49 . 2 . 2 41 41 LEU HD11 H 1 0.548 . . . . . . . . 41 L QD1 . 51045 1 50 . 2 . 2 41 41 LEU HD12 H 1 0.548 . . . . . . . . 41 L QD1 . 51045 1 51 . 2 . 2 41 41 LEU HD13 H 1 0.548 . . . . . . . . 41 L QD1 . 51045 1 52 . 2 . 2 41 41 LEU HD21 H 1 0.396 . . . . . . . . 41 L QD2 . 51045 1 53 . 2 . 2 41 41 LEU HD22 H 1 0.396 . . . . . . . . 41 L QD2 . 51045 1 54 . 2 . 2 41 41 LEU HD23 H 1 0.396 . . . . . . . . 41 L QD2 . 51045 1 55 . 2 . 2 41 41 LEU CD1 C 13 25.624 . . . . . . . . 41 L CD1 . 51045 1 56 . 2 . 2 41 41 LEU CD2 C 13 22.983 . . . . . . . . 41 L CD2 . 51045 1 57 . 2 . 2 47 47 ILE HD11 H 1 0.749 . . . . . . . . 47 I QD1 . 51045 1 58 . 2 . 2 47 47 ILE HD12 H 1 0.749 . . . . . . . . 47 I QD1 . 51045 1 59 . 2 . 2 47 47 ILE HD13 H 1 0.749 . . . . . . . . 47 I QD1 . 51045 1 60 . 2 . 2 47 47 ILE CD1 C 13 13.209 . . . . . . . . 47 I CD1 . 51045 1 61 . 2 . 2 54 54 LEU HD11 H 1 0.458 . . . . . . . . 54 L QD1 . 51045 1 62 . 2 . 2 54 54 LEU HD12 H 1 0.458 . . . . . . . . 54 L QD1 . 51045 1 63 . 2 . 2 54 54 LEU HD13 H 1 0.458 . . . . . . . . 54 L QD1 . 51045 1 64 . 2 . 2 54 54 LEU HD21 H 1 0.561 . . . . . . . . 54 L QD2 . 51045 1 65 . 2 . 2 54 54 LEU HD22 H 1 0.561 . . . . . . . . 54 L QD2 . 51045 1 66 . 2 . 2 54 54 LEU HD23 H 1 0.561 . . . . . . . . 54 L QD2 . 51045 1 67 . 2 . 2 54 54 LEU CD1 C 13 23.068 . . . . . . . . 54 L CD1 . 51045 1 68 . 2 . 2 54 54 LEU CD2 C 13 25.103 . . . . . . . . 54 L CD2 . 51045 1 69 . 2 . 2 64 64 LEU HD11 H 1 0.860 . . . . . . . . 64 L QD1 . 51045 1 70 . 2 . 2 64 64 LEU HD12 H 1 0.860 . . . . . . . . 64 L QD1 . 51045 1 71 . 2 . 2 64 64 LEU HD13 H 1 0.860 . . . . . . . . 64 L QD1 . 51045 1 72 . 2 . 2 64 64 LEU HD21 H 1 0.958 . . . . . . . . 64 L QD2 . 51045 1 73 . 2 . 2 64 64 LEU HD22 H 1 0.958 . . . . . . . . 64 L QD2 . 51045 1 74 . 2 . 2 64 64 LEU HD23 H 1 0.958 . . . . . . . . 64 L QD2 . 51045 1 75 . 2 . 2 64 64 LEU CD1 C 13 27.199 . . . . . . . . 64 L CD1 . 51045 1 76 . 2 . 2 64 64 LEU CD2 C 13 25.965 . . . . . . . . 64 L CD2 . 51045 1 77 . 2 . 2 65 65 LEU HD11 H 1 0.935 . . . . . . . . 65 L QD1 . 51045 1 78 . 2 . 2 65 65 LEU HD12 H 1 0.935 . . . . . . . . 65 L QD1 . 51045 1 79 . 2 . 2 65 65 LEU HD13 H 1 0.935 . . . . . . . . 65 L QD1 . 51045 1 80 . 2 . 2 65 65 LEU HD21 H 1 0.677 . . . . . . . . 65 L QD2 . 51045 1 81 . 2 . 2 65 65 LEU HD22 H 1 0.677 . . . . . . . . 65 L QD2 . 51045 1 82 . 2 . 2 65 65 LEU HD23 H 1 0.677 . . . . . . . . 65 L QD2 . 51045 1 83 . 2 . 2 65 65 LEU CD1 C 13 23.645 . . . . . . . . 65 L CD1 . 51045 1 84 . 2 . 2 65 65 LEU CD2 C 13 25.317 . . . . . . . . 65 L CD2 . 51045 1 85 . 2 . 2 68 68 ALA HB1 H 1 1.229 . . . . . . . . 68 A HB# . 51045 1 86 . 2 . 2 68 68 ALA HB2 H 1 1.229 . . . . . . . . 68 A HB# . 51045 1 87 . 2 . 2 68 68 ALA HB3 H 1 1.229 . . . . . . . . 68 A HB# . 51045 1 88 . 2 . 2 82 82 VAL HG11 H 1 0.582 . . . . . . . . 82 V QG1 . 51045 1 89 . 2 . 2 82 82 VAL HG12 H 1 0.582 . . . . . . . . 82 V QG1 . 51045 1 90 . 2 . 2 82 82 VAL HG13 H 1 0.582 . . . . . . . . 82 V QG1 . 51045 1 91 . 2 . 2 82 82 VAL HG21 H 1 0.699 . . . . . . . . 82 V QG2 . 51045 1 92 . 2 . 2 82 82 VAL HG22 H 1 0.699 . . . . . . . . 82 V QG2 . 51045 1 93 . 2 . 2 82 82 VAL HG23 H 1 0.699 . . . . . . . . 82 V QG2 . 51045 1 94 . 2 . 2 82 82 VAL CG1 C 13 21.866 . . . . . . . . 82 V CG1 . 51045 1 95 . 2 . 2 82 82 VAL CG2 C 13 23.392 . . . . . . . . 82 V CG2 . 51045 1 96 . 2 . 2 85 85 VAL HG11 H 1 0.794 . . . . . . . . 85 V QG1 . 51045 1 97 . 2 . 2 85 85 VAL HG12 H 1 0.794 . . . . . . . . 85 V QG1 . 51045 1 98 . 2 . 2 85 85 VAL HG13 H 1 0.794 . . . . . . . . 85 V QG1 . 51045 1 99 . 2 . 2 85 85 VAL HG21 H 1 0.525 . . . . . . . . 85 V QG2 . 51045 1 100 . 2 . 2 85 85 VAL HG22 H 1 0.525 . . . . . . . . 85 V QG2 . 51045 1 101 . 2 . 2 85 85 VAL HG23 H 1 0.525 . . . . . . . . 85 V QG2 . 51045 1 102 . 2 . 2 85 85 VAL CG1 C 13 20.412 . . . . . . . . 85 V CG1 . 51045 1 103 . 2 . 2 85 85 VAL CG2 C 13 19.399 . . . . . . . . 85 V CG2 . 51045 1 104 . 2 . 2 87 87 LEU HD11 H 1 0.901 . . . . . . . . 87 L QD1 . 51045 1 105 . 2 . 2 87 87 LEU HD12 H 1 0.901 . . . . . . . . 87 L QD1 . 51045 1 106 . 2 . 2 87 87 LEU HD13 H 1 0.901 . . . . . . . . 87 L QD1 . 51045 1 107 . 2 . 2 87 87 LEU HD21 H 1 0.850 . . . . . . . . 87 L QD2 . 51045 1 108 . 2 . 2 87 87 LEU HD22 H 1 0.850 . . . . . . . . 87 L QD2 . 51045 1 109 . 2 . 2 87 87 LEU HD23 H 1 0.850 . . . . . . . . 87 L QD2 . 51045 1 110 . 2 . 2 87 87 LEU CD1 C 13 22.748 . . . . . . . . 87 L CD1 . 51045 1 111 . 2 . 2 87 87 LEU CD2 C 13 26.321 . . . . . . . . 87 L CD2 . 51045 1 112 . 2 . 2 92 92 ILE HD11 H 1 0.731 . . . . . . . . 92 I QD1 . 51045 1 113 . 2 . 2 92 92 ILE HD12 H 1 0.731 . . . . . . . . 92 I QD1 . 51045 1 114 . 2 . 2 92 92 ILE HD13 H 1 0.731 . . . . . . . . 92 I QD1 . 51045 1 115 . 2 . 2 92 92 ILE CD1 C 13 12.650 . . . . . . . . 92 I CD1 . 51045 1 116 . 2 . 2 93 93 VAL HG11 H 1 1.029 . . . . . . . . 93 V QG1 . 51045 1 117 . 2 . 2 93 93 VAL HG12 H 1 1.029 . . . . . . . . 93 V QG1 . 51045 1 118 . 2 . 2 93 93 VAL HG13 H 1 1.029 . . . . . . . . 93 V QG1 . 51045 1 119 . 2 . 2 93 93 VAL HG21 H 1 0.877 . . . . . . . . 93 V QG2 . 51045 1 120 . 2 . 2 93 93 VAL HG22 H 1 0.877 . . . . . . . . 93 V QG2 . 51045 1 121 . 2 . 2 93 93 VAL HG23 H 1 0.877 . . . . . . . . 93 V QG2 . 51045 1 122 . 2 . 2 93 93 VAL CG1 C 13 21.681 . . . . . . . . 93 V CG1 . 51045 1 123 . 2 . 2 93 93 VAL CG2 C 13 21.890 . . . . . . . . 93 V CG2 . 51045 1 stop_ save_