data_26813 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26813 _Entry.Title ; 13C Chemical Shifts - Metarhodopsin II ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-12 _Entry.Accession_date 2016-06-12 _Entry.Last_release_date 2016-06-16 _Entry.Original_release_date 2016-06-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Naoki Kimata . . . . 26813 2 Andreyah Pope . . . . 26813 3 Markus Eilers . . . . 26813 4 Chikwado Opefi . A. . . 26813 5 Martine Ziliox . . . . 26813 6 Amiram Hirschfeld . . . . 26813 7 Ekaterina Zaitseva . . . . 26813 8 Reiner Vogel . . . . 26813 9 Mordechai Sheves . . . . 26813 10 Philip Reeves . J. . . 26813 11 Steven Smith . O. . . 26813 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Stony Brook University' . 26813 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26813 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 36 26813 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 . . 2016-10-26 2016-06-12 update BMRB 'update entry citation' 26813 1 . . 2016-06-16 2016-06-12 original author 'original release' 26813 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26811 rhodopsin 26813 BMRB 26812 'Complex I of Retinal and rhodopsin' 26813 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26813 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27585742 _Citation.Full_citation . _Citation.Title ; Retinal orientation and interactions in rhodopsin reveal a two-stage trigger mechanism for activation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 12683 _Citation.Page_last 12683 _Citation.Year 2016 _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 Naoki Kimata . . . . 26813 1 2 Andreyah Pope . . . . 26813 1 3 Markus Eilers . . . . 26813 1 4 Chikwado Opefi . A. . . 26813 1 5 Martine Ziliox . . . . 26813 1 6 Amiram Hirschfeld . . . . 26813 1 7 Ekaterina Zaitseva . . . . 26813 1 8 Reiner Vogel . . . . 26813 1 9 Mordechai Sheves . . . . 26813 1 10 Philip Reeves . J. . . 26813 1 11 Steven Smith . O. . . 26813 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26813 _Assembly.ID 1 _Assembly.Name Rhodopsin _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Opsin 1 $Opsin A . yes native no no . . . 26813 1 2 Retinal 2 $entity_RET A . yes native yes no . . . 26813 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 LYS 296 296 NZ . 2 . 2 RET 1 1 C15 . Opsin 296 LYS NZ . Retinal RET RET C15 26813 1 2 disulfide single . 1 . 1 CYS 110 110 SG . 1 . 1 CYS 187 187 SG . . . . . . . . . . 26813 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Opsin _Entity.Sf_category entity _Entity.Sf_framecode Opsin _Entity.Entry_ID 26813 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Rhodopsin _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 ; MNGTEGPNFYVPFSNKTGVV RSPFEAPQYYLAEPWQFSML AAYMFLLIMLGFPINFLTLY VTVQHKKLRTPLNYILLNLA VADLFMVFGGFTTTLYTSLH GYFVFGPTGCNLEGFFATLG GEIALWSLVVLAIERYVVVC KPMSNFRFGENHAIMGVAFT WVMALACAAPPLVGWSRYIP EGMQCSCGIDYYTPHEETNN ESFVIYMFVVHFIIPLIVIF FCYGQLVFTVKEAAAQQQES ATTQKAEKEVTRMVIIMVIA FLICWLPYAGVAFYIFTHQG SDFGPIFMTIPAFFAKTSSV YNPVIYIMMNKQFRNCMVTT LCCGKNPLGDDEASTTVSKT ETSQVAPA ; _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 348 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 'Cys110-Cys187 disulfide bond' _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 . 26813 1 2 . ASN . 26813 1 3 . GLY . 26813 1 4 . THR . 26813 1 5 . GLU . 26813 1 6 . GLY . 26813 1 7 . PRO . 26813 1 8 . ASN . 26813 1 9 . PHE . 26813 1 10 . TYR . 26813 1 11 . VAL . 26813 1 12 . PRO . 26813 1 13 . PHE . 26813 1 14 . SER . 26813 1 15 . ASN . 26813 1 16 . LYS . 26813 1 17 . THR . 26813 1 18 . GLY . 26813 1 19 . VAL . 26813 1 20 . VAL . 26813 1 21 . ARG . 26813 1 22 . SER . 26813 1 23 . PRO . 26813 1 24 . PHE . 26813 1 25 . GLU . 26813 1 26 . ALA . 26813 1 27 . PRO . 26813 1 28 . GLN . 26813 1 29 . TYR . 26813 1 30 . TYR . 26813 1 31 . LEU . 26813 1 32 . ALA . 26813 1 33 . GLU . 26813 1 34 . PRO . 26813 1 35 . TRP . 26813 1 36 . GLN . 26813 1 37 . PHE . 26813 1 38 . SER . 26813 1 39 . MET . 26813 1 40 . LEU . 26813 1 41 . ALA . 26813 1 42 . ALA . 26813 1 43 . TYR . 26813 1 44 . MET . 26813 1 45 . PHE . 26813 1 46 . LEU . 26813 1 47 . LEU . 26813 1 48 . ILE . 26813 1 49 . MET . 26813 1 50 . LEU . 26813 1 51 . GLY . 26813 1 52 . PHE . 26813 1 53 . PRO . 26813 1 54 . ILE . 26813 1 55 . ASN . 26813 1 56 . PHE . 26813 1 57 . LEU . 26813 1 58 . THR . 26813 1 59 . LEU . 26813 1 60 . TYR . 26813 1 61 . VAL . 26813 1 62 . THR . 26813 1 63 . VAL . 26813 1 64 . GLN . 26813 1 65 . HIS . 26813 1 66 . LYS . 26813 1 67 . LYS . 26813 1 68 . LEU . 26813 1 69 . ARG . 26813 1 70 . THR . 26813 1 71 . PRO . 26813 1 72 . LEU . 26813 1 73 . ASN . 26813 1 74 . TYR . 26813 1 75 . ILE . 26813 1 76 . LEU . 26813 1 77 . LEU . 26813 1 78 . ASN . 26813 1 79 . LEU . 26813 1 80 . ALA . 26813 1 81 . VAL . 26813 1 82 . ALA . 26813 1 83 . ASP . 26813 1 84 . LEU . 26813 1 85 . PHE . 26813 1 86 . MET . 26813 1 87 . VAL . 26813 1 88 . PHE . 26813 1 89 . GLY . 26813 1 90 . GLY . 26813 1 91 . PHE . 26813 1 92 . THR . 26813 1 93 . THR . 26813 1 94 . THR . 26813 1 95 . LEU . 26813 1 96 . TYR . 26813 1 97 . THR . 26813 1 98 . SER . 26813 1 99 . LEU . 26813 1 100 . HIS . 26813 1 101 . GLY . 26813 1 102 . TYR . 26813 1 103 . PHE . 26813 1 104 . VAL . 26813 1 105 . PHE . 26813 1 106 . GLY . 26813 1 107 . PRO . 26813 1 108 . THR . 26813 1 109 . GLY . 26813 1 110 . CYS . 26813 1 111 . ASN . 26813 1 112 . LEU . 26813 1 113 . GLU . 26813 1 114 . GLY . 26813 1 115 . PHE . 26813 1 116 . PHE . 26813 1 117 . ALA . 26813 1 118 . THR . 26813 1 119 . LEU . 26813 1 120 . GLY . 26813 1 121 . GLY . 26813 1 122 . GLU . 26813 1 123 . ILE . 26813 1 124 . ALA . 26813 1 125 . LEU . 26813 1 126 . TRP . 26813 1 127 . SER . 26813 1 128 . LEU . 26813 1 129 . VAL . 26813 1 130 . VAL . 26813 1 131 . LEU . 26813 1 132 . ALA . 26813 1 133 . ILE . 26813 1 134 . GLU . 26813 1 135 . ARG . 26813 1 136 . TYR . 26813 1 137 . VAL . 26813 1 138 . VAL . 26813 1 139 . VAL . 26813 1 140 . CYS . 26813 1 141 . LYS . 26813 1 142 . PRO . 26813 1 143 . MET . 26813 1 144 . SER . 26813 1 145 . ASN . 26813 1 146 . PHE . 26813 1 147 . ARG . 26813 1 148 . PHE . 26813 1 149 . GLY . 26813 1 150 . GLU . 26813 1 151 . ASN . 26813 1 152 . HIS . 26813 1 153 . ALA . 26813 1 154 . ILE . 26813 1 155 . MET . 26813 1 156 . GLY . 26813 1 157 . VAL . 26813 1 158 . ALA . 26813 1 159 . PHE . 26813 1 160 . THR . 26813 1 161 . TRP . 26813 1 162 . VAL . 26813 1 163 . MET . 26813 1 164 . ALA . 26813 1 165 . LEU . 26813 1 166 . ALA . 26813 1 167 . CYS . 26813 1 168 . ALA . 26813 1 169 . ALA . 26813 1 170 . PRO . 26813 1 171 . PRO . 26813 1 172 . LEU . 26813 1 173 . VAL . 26813 1 174 . GLY . 26813 1 175 . TRP . 26813 1 176 . SER . 26813 1 177 . ARG . 26813 1 178 . TYR . 26813 1 179 . ILE . 26813 1 180 . PRO . 26813 1 181 . GLU . 26813 1 182 . GLY . 26813 1 183 . MET . 26813 1 184 . GLN . 26813 1 185 . CYS . 26813 1 186 . SER . 26813 1 187 . CYS . 26813 1 188 . GLY . 26813 1 189 . ILE . 26813 1 190 . ASP . 26813 1 191 . TYR . 26813 1 192 . TYR . 26813 1 193 . THR . 26813 1 194 . PRO . 26813 1 195 . HIS . 26813 1 196 . GLU . 26813 1 197 . GLU . 26813 1 198 . THR . 26813 1 199 . ASN . 26813 1 200 . ASN . 26813 1 201 . GLU . 26813 1 202 . SER . 26813 1 203 . PHE . 26813 1 204 . VAL . 26813 1 205 . ILE . 26813 1 206 . TYR . 26813 1 207 . MET . 26813 1 208 . PHE . 26813 1 209 . VAL . 26813 1 210 . VAL . 26813 1 211 . HIS . 26813 1 212 . PHE . 26813 1 213 . ILE . 26813 1 214 . ILE . 26813 1 215 . PRO . 26813 1 216 . LEU . 26813 1 217 . ILE . 26813 1 218 . VAL . 26813 1 219 . ILE . 26813 1 220 . PHE . 26813 1 221 . PHE . 26813 1 222 . CYS . 26813 1 223 . TYR . 26813 1 224 . GLY . 26813 1 225 . GLN . 26813 1 226 . LEU . 26813 1 227 . VAL . 26813 1 228 . PHE . 26813 1 229 . THR . 26813 1 230 . VAL . 26813 1 231 . LYS . 26813 1 232 . GLU . 26813 1 233 . ALA . 26813 1 234 . ALA . 26813 1 235 . ALA . 26813 1 236 . GLN . 26813 1 237 . GLN . 26813 1 238 . GLN . 26813 1 239 . GLU . 26813 1 240 . SER . 26813 1 241 . ALA . 26813 1 242 . THR . 26813 1 243 . THR . 26813 1 244 . GLN . 26813 1 245 . LYS . 26813 1 246 . ALA . 26813 1 247 . GLU . 26813 1 248 . LYS . 26813 1 249 . GLU . 26813 1 250 . VAL . 26813 1 251 . THR . 26813 1 252 . ARG . 26813 1 253 . MET . 26813 1 254 . VAL . 26813 1 255 . ILE . 26813 1 256 . ILE . 26813 1 257 . MET . 26813 1 258 . VAL . 26813 1 259 . ILE . 26813 1 260 . ALA . 26813 1 261 . PHE . 26813 1 262 . LEU . 26813 1 263 . ILE . 26813 1 264 . CYS . 26813 1 265 . TRP . 26813 1 266 . LEU . 26813 1 267 . PRO . 26813 1 268 . TYR . 26813 1 269 . ALA . 26813 1 270 . GLY . 26813 1 271 . VAL . 26813 1 272 . ALA . 26813 1 273 . PHE . 26813 1 274 . TYR . 26813 1 275 . ILE . 26813 1 276 . PHE . 26813 1 277 . THR . 26813 1 278 . HIS . 26813 1 279 . GLN . 26813 1 280 . GLY . 26813 1 281 . SER . 26813 1 282 . ASP . 26813 1 283 . PHE . 26813 1 284 . GLY . 26813 1 285 . PRO . 26813 1 286 . ILE . 26813 1 287 . PHE . 26813 1 288 . MET . 26813 1 289 . THR . 26813 1 290 . ILE . 26813 1 291 . PRO . 26813 1 292 . ALA . 26813 1 293 . PHE . 26813 1 294 . PHE . 26813 1 295 . ALA . 26813 1 296 . LYS . 26813 1 297 . THR . 26813 1 298 . SER . 26813 1 299 . SER . 26813 1 300 . VAL . 26813 1 301 . TYR . 26813 1 302 . ASN . 26813 1 303 . PRO . 26813 1 304 . VAL . 26813 1 305 . ILE . 26813 1 306 . TYR . 26813 1 307 . ILE . 26813 1 308 . MET . 26813 1 309 . MET . 26813 1 310 . ASN . 26813 1 311 . LYS . 26813 1 312 . GLN . 26813 1 313 . PHE . 26813 1 314 . ARG . 26813 1 315 . ASN . 26813 1 316 . CYS . 26813 1 317 . MET . 26813 1 318 . VAL . 26813 1 319 . THR . 26813 1 320 . THR . 26813 1 321 . LEU . 26813 1 322 . CYS . 26813 1 323 . CYS . 26813 1 324 . GLY . 26813 1 325 . LYS . 26813 1 326 . ASN . 26813 1 327 . PRO . 26813 1 328 . LEU . 26813 1 329 . GLY . 26813 1 330 . ASP . 26813 1 331 . ASP . 26813 1 332 . GLU . 26813 1 333 . ALA . 26813 1 334 . SER . 26813 1 335 . THR . 26813 1 336 . THR . 26813 1 337 . VAL . 26813 1 338 . SER . 26813 1 339 . LYS . 26813 1 340 . THR . 26813 1 341 . GLU . 26813 1 342 . THR . 26813 1 343 . SER . 26813 1 344 . GLN . 26813 1 345 . VAL . 26813 1 346 . ALA . 26813 1 347 . PRO . 26813 1 348 . ALA . 26813 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 26813 1 . ASN 2 2 26813 1 . GLY 3 3 26813 1 . THR 4 4 26813 1 . GLU 5 5 26813 1 . GLY 6 6 26813 1 . PRO 7 7 26813 1 . ASN 8 8 26813 1 . PHE 9 9 26813 1 . TYR 10 10 26813 1 . VAL 11 11 26813 1 . PRO 12 12 26813 1 . PHE 13 13 26813 1 . SER 14 14 26813 1 . ASN 15 15 26813 1 . LYS 16 16 26813 1 . THR 17 17 26813 1 . GLY 18 18 26813 1 . VAL 19 19 26813 1 . VAL 20 20 26813 1 . ARG 21 21 26813 1 . SER 22 22 26813 1 . PRO 23 23 26813 1 . PHE 24 24 26813 1 . GLU 25 25 26813 1 . ALA 26 26 26813 1 . PRO 27 27 26813 1 . GLN 28 28 26813 1 . TYR 29 29 26813 1 . TYR 30 30 26813 1 . LEU 31 31 26813 1 . ALA 32 32 26813 1 . GLU 33 33 26813 1 . PRO 34 34 26813 1 . TRP 35 35 26813 1 . GLN 36 36 26813 1 . PHE 37 37 26813 1 . SER 38 38 26813 1 . MET 39 39 26813 1 . LEU 40 40 26813 1 . ALA 41 41 26813 1 . ALA 42 42 26813 1 . TYR 43 43 26813 1 . MET 44 44 26813 1 . PHE 45 45 26813 1 . LEU 46 46 26813 1 . LEU 47 47 26813 1 . ILE 48 48 26813 1 . MET 49 49 26813 1 . LEU 50 50 26813 1 . GLY 51 51 26813 1 . PHE 52 52 26813 1 . PRO 53 53 26813 1 . ILE 54 54 26813 1 . ASN 55 55 26813 1 . PHE 56 56 26813 1 . LEU 57 57 26813 1 . THR 58 58 26813 1 . LEU 59 59 26813 1 . TYR 60 60 26813 1 . VAL 61 61 26813 1 . THR 62 62 26813 1 . VAL 63 63 26813 1 . GLN 64 64 26813 1 . HIS 65 65 26813 1 . LYS 66 66 26813 1 . LYS 67 67 26813 1 . LEU 68 68 26813 1 . ARG 69 69 26813 1 . THR 70 70 26813 1 . PRO 71 71 26813 1 . LEU 72 72 26813 1 . ASN 73 73 26813 1 . TYR 74 74 26813 1 . ILE 75 75 26813 1 . LEU 76 76 26813 1 . LEU 77 77 26813 1 . ASN 78 78 26813 1 . LEU 79 79 26813 1 . ALA 80 80 26813 1 . VAL 81 81 26813 1 . ALA 82 82 26813 1 . ASP 83 83 26813 1 . LEU 84 84 26813 1 . PHE 85 85 26813 1 . MET 86 86 26813 1 . VAL 87 87 26813 1 . PHE 88 88 26813 1 . GLY 89 89 26813 1 . GLY 90 90 26813 1 . PHE 91 91 26813 1 . THR 92 92 26813 1 . THR 93 93 26813 1 . THR 94 94 26813 1 . LEU 95 95 26813 1 . TYR 96 96 26813 1 . THR 97 97 26813 1 . SER 98 98 26813 1 . LEU 99 99 26813 1 . HIS 100 100 26813 1 . GLY 101 101 26813 1 . TYR 102 102 26813 1 . PHE 103 103 26813 1 . VAL 104 104 26813 1 . PHE 105 105 26813 1 . GLY 106 106 26813 1 . PRO 107 107 26813 1 . THR 108 108 26813 1 . GLY 109 109 26813 1 . CYS 110 110 26813 1 . ASN 111 111 26813 1 . LEU 112 112 26813 1 . GLU 113 113 26813 1 . GLY 114 114 26813 1 . PHE 115 115 26813 1 . PHE 116 116 26813 1 . ALA 117 117 26813 1 . THR 118 118 26813 1 . LEU 119 119 26813 1 . GLY 120 120 26813 1 . GLY 121 121 26813 1 . GLU 122 122 26813 1 . ILE 123 123 26813 1 . ALA 124 124 26813 1 . LEU 125 125 26813 1 . TRP 126 126 26813 1 . SER 127 127 26813 1 . LEU 128 128 26813 1 . VAL 129 129 26813 1 . VAL 130 130 26813 1 . LEU 131 131 26813 1 . ALA 132 132 26813 1 . ILE 133 133 26813 1 . GLU 134 134 26813 1 . ARG 135 135 26813 1 . TYR 136 136 26813 1 . VAL 137 137 26813 1 . VAL 138 138 26813 1 . VAL 139 139 26813 1 . CYS 140 140 26813 1 . LYS 141 141 26813 1 . PRO 142 142 26813 1 . MET 143 143 26813 1 . SER 144 144 26813 1 . ASN 145 145 26813 1 . PHE 146 146 26813 1 . ARG 147 147 26813 1 . PHE 148 148 26813 1 . GLY 149 149 26813 1 . GLU 150 150 26813 1 . ASN 151 151 26813 1 . HIS 152 152 26813 1 . ALA 153 153 26813 1 . ILE 154 154 26813 1 . MET 155 155 26813 1 . GLY 156 156 26813 1 . VAL 157 157 26813 1 . ALA 158 158 26813 1 . PHE 159 159 26813 1 . THR 160 160 26813 1 . TRP 161 161 26813 1 . VAL 162 162 26813 1 . MET 163 163 26813 1 . ALA 164 164 26813 1 . LEU 165 165 26813 1 . ALA 166 166 26813 1 . CYS 167 167 26813 1 . ALA 168 168 26813 1 . ALA 169 169 26813 1 . PRO 170 170 26813 1 . PRO 171 171 26813 1 . LEU 172 172 26813 1 . VAL 173 173 26813 1 . GLY 174 174 26813 1 . TRP 175 175 26813 1 . SER 176 176 26813 1 . ARG 177 177 26813 1 . TYR 178 178 26813 1 . ILE 179 179 26813 1 . PRO 180 180 26813 1 . GLU 181 181 26813 1 . GLY 182 182 26813 1 . MET 183 183 26813 1 . GLN 184 184 26813 1 . CYS 185 185 26813 1 . SER 186 186 26813 1 . CYS 187 187 26813 1 . GLY 188 188 26813 1 . ILE 189 189 26813 1 . ASP 190 190 26813 1 . TYR 191 191 26813 1 . TYR 192 192 26813 1 . THR 193 193 26813 1 . PRO 194 194 26813 1 . HIS 195 195 26813 1 . GLU 196 196 26813 1 . GLU 197 197 26813 1 . THR 198 198 26813 1 . ASN 199 199 26813 1 . ASN 200 200 26813 1 . GLU 201 201 26813 1 . SER 202 202 26813 1 . PHE 203 203 26813 1 . VAL 204 204 26813 1 . ILE 205 205 26813 1 . TYR 206 206 26813 1 . MET 207 207 26813 1 . PHE 208 208 26813 1 . VAL 209 209 26813 1 . VAL 210 210 26813 1 . HIS 211 211 26813 1 . PHE 212 212 26813 1 . ILE 213 213 26813 1 . ILE 214 214 26813 1 . PRO 215 215 26813 1 . LEU 216 216 26813 1 . ILE 217 217 26813 1 . VAL 218 218 26813 1 . ILE 219 219 26813 1 . PHE 220 220 26813 1 . PHE 221 221 26813 1 . CYS 222 222 26813 1 . TYR 223 223 26813 1 . GLY 224 224 26813 1 . GLN 225 225 26813 1 . LEU 226 226 26813 1 . VAL 227 227 26813 1 . PHE 228 228 26813 1 . THR 229 229 26813 1 . VAL 230 230 26813 1 . LYS 231 231 26813 1 . GLU 232 232 26813 1 . ALA 233 233 26813 1 . ALA 234 234 26813 1 . ALA 235 235 26813 1 . GLN 236 236 26813 1 . GLN 237 237 26813 1 . GLN 238 238 26813 1 . GLU 239 239 26813 1 . SER 240 240 26813 1 . ALA 241 241 26813 1 . THR 242 242 26813 1 . THR 243 243 26813 1 . GLN 244 244 26813 1 . LYS 245 245 26813 1 . ALA 246 246 26813 1 . GLU 247 247 26813 1 . LYS 248 248 26813 1 . GLU 249 249 26813 1 . VAL 250 250 26813 1 . THR 251 251 26813 1 . ARG 252 252 26813 1 . MET 253 253 26813 1 . VAL 254 254 26813 1 . ILE 255 255 26813 1 . ILE 256 256 26813 1 . MET 257 257 26813 1 . VAL 258 258 26813 1 . ILE 259 259 26813 1 . ALA 260 260 26813 1 . PHE 261 261 26813 1 . LEU 262 262 26813 1 . ILE 263 263 26813 1 . CYS 264 264 26813 1 . TRP 265 265 26813 1 . LEU 266 266 26813 1 . PRO 267 267 26813 1 . TYR 268 268 26813 1 . ALA 269 269 26813 1 . GLY 270 270 26813 1 . VAL 271 271 26813 1 . ALA 272 272 26813 1 . PHE 273 273 26813 1 . TYR 274 274 26813 1 . ILE 275 275 26813 1 . PHE 276 276 26813 1 . THR 277 277 26813 1 . HIS 278 278 26813 1 . GLN 279 279 26813 1 . GLY 280 280 26813 1 . SER 281 281 26813 1 . ASP 282 282 26813 1 . PHE 283 283 26813 1 . GLY 284 284 26813 1 . PRO 285 285 26813 1 . ILE 286 286 26813 1 . PHE 287 287 26813 1 . MET 288 288 26813 1 . THR 289 289 26813 1 . ILE 290 290 26813 1 . PRO 291 291 26813 1 . ALA 292 292 26813 1 . PHE 293 293 26813 1 . PHE 294 294 26813 1 . ALA 295 295 26813 1 . LYS 296 296 26813 1 . THR 297 297 26813 1 . SER 298 298 26813 1 . SER 299 299 26813 1 . VAL 300 300 26813 1 . TYR 301 301 26813 1 . ASN 302 302 26813 1 . PRO 303 303 26813 1 . VAL 304 304 26813 1 . ILE 305 305 26813 1 . TYR 306 306 26813 1 . ILE 307 307 26813 1 . MET 308 308 26813 1 . MET 309 309 26813 1 . ASN 310 310 26813 1 . LYS 311 311 26813 1 . GLN 312 312 26813 1 . PHE 313 313 26813 1 . ARG 314 314 26813 1 . ASN 315 315 26813 1 . CYS 316 316 26813 1 . MET 317 317 26813 1 . VAL 318 318 26813 1 . THR 319 319 26813 1 . THR 320 320 26813 1 . LEU 321 321 26813 1 . CYS 322 322 26813 1 . CYS 323 323 26813 1 . GLY 324 324 26813 1 . LYS 325 325 26813 1 . ASN 326 326 26813 1 . PRO 327 327 26813 1 . LEU 328 328 26813 1 . GLY 329 329 26813 1 . ASP 330 330 26813 1 . ASP 331 331 26813 1 . GLU 332 332 26813 1 . ALA 333 333 26813 1 . SER 334 334 26813 1 . THR 335 335 26813 1 . THR 336 336 26813 1 . VAL 337 337 26813 1 . SER 338 338 26813 1 . LYS 339 339 26813 1 . THR 340 340 26813 1 . GLU 341 341 26813 1 . THR 342 342 26813 1 . SER 343 343 26813 1 . GLN 344 344 26813 1 . VAL 345 345 26813 1 . ALA 346 346 26813 1 . PRO 347 347 26813 1 . ALA 348 348 26813 1 stop_ save_ save_entity_RET _Entity.Sf_category entity _Entity.Sf_framecode entity_RET _Entity.Entry_ID 26813 _Entity.ID 2 _Entity.BMRB_code RET _Entity.Name entity_RET _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 RET _Entity.Nonpolymer_comp_label $chem_comp_RET _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 284.436 _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 RETINAL BMRB 26813 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID RETINAL BMRB 26813 2 RET 'Three letter code' 26813 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 RET $chem_comp_RET 26813 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 26813 _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 $Opsin . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . 26813 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 26813 _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 $Opsin . 'recombinant technology' . . . . . . . . . . . . pACHrhoC . . 'Human embryonic kidney cells' 26813 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RET _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RET _Chem_comp.Entry_ID 26813 _Chem_comp.ID RET _Chem_comp.Provenance PDB _Chem_comp.Name RETINAL _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code RET _Chem_comp.PDB_code RET _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RET _Chem_comp.Number_atoms_all 49 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C20 H28 O' _Chem_comp.Formula_weight 284.436 _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 1OPB _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 CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C SMILES CACTVS 3.370 26813 RET CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C SMILES_CANONICAL CACTVS 3.370 26813 RET CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 26813 RET CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C SMILES 'OpenEye OEToolkits' 1.7.0 26813 RET ; InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ ; InChI InChI 1.03 26813 RET NCYCYZXNIZJOKI-OVSJKPMPSA-N InChIKey InChI 1.03 26813 RET O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C SMILES ACDLabs 12.01 26813 RET 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 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 26813 RET retinal 'SYSTEMATIC NAME' ACDLabs 12.01 26813 RET 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -5.590 . 13.158 . 53.080 . -4.327 0.909 -0.480 1 . 26813 RET C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -4.929 . 11.803 . 53.442 . -5.466 0.132 -1.143 2 . 26813 RET C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -3.621 . 11.861 . 53.982 . -5.998 -0.901 -0.142 3 . 26813 RET C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -2.648 . 12.661 . 53.187 . -4.921 -1.966 0.075 4 . 26813 RET C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -3.256 . 13.719 . 52.298 . -3.604 -1.314 0.380 5 . 26813 RET C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -4.574 . 14.002 . 52.251 . -3.340 -0.042 0.131 6 . 26813 RET C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -5.044 . 15.082 . 51.321 . -2.051 0.450 0.458 7 . 26813 RET C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -6.101 . 15.895 . 51.358 . -0.944 -0.145 -0.059 8 . 26813 RET C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -6.459 . 16.916 . 50.367 . 0.334 0.315 0.300 9 . 26813 RET C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -7.569 . 17.648 . 50.602 . 1.446 -0.283 -0.220 10 . 26813 RET C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -8.141 . 18.699 . 49.798 . 2.720 0.176 0.138 11 . 26813 RET C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -9.328 . 19.245 . 50.048 . 3.842 -0.427 -0.387 12 . 26813 RET C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . -10.012 . 20.306 . 49.302 . 5.115 0.031 -0.030 13 . 26813 RET C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . -11.232 . 20.649 . 49.763 . 6.238 -0.573 -0.555 14 . 26813 RET C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . -12.134 . 21.659 . 49.229 . 7.510 -0.115 -0.198 15 . 26813 RET O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -13.374 . 21.346 . 48.614 . 8.500 -0.648 -0.661 16 . 26813 RET C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . -6.839 . 12.703 . 52.333 . -3.620 1.768 -1.531 17 . 26813 RET C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . -6.072 . 13.878 . 54.344 . -4.899 1.816 0.611 18 . 26813 RET C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . -2.187 . 14.357 . 51.431 . -2.522 -2.155 1.006 19 . 26813 RET C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -5.585 . 17.081 . 49.160 . 0.478 1.469 1.259 20 . 26813 RET C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -9.562 . 20.581 . 47.903 . 5.259 1.185 0.929 21 . 26813 RET H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -5.570 . 11.320 . 54.194 . -6.266 0.819 -1.419 22 . 26813 RET H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -4.872 . 11.212 . 52.516 . -5.093 -0.377 -2.032 23 . 26813 RET H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . -3.692 . 12.317 . 54.981 . -6.225 -0.411 0.804 24 . 26813 RET H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . -3.238 . 10.832 . 54.041 . -6.898 -1.368 -0.542 25 . 26813 RET H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . -1.977 . 13.168 . 53.896 . -5.209 -2.606 0.910 26 . 26813 RET H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . -2.094 . 11.964 . 52.542 . -4.824 -2.572 -0.825 27 . 26813 RET H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -4.407 . 15.228 . 50.461 . -1.949 1.298 1.119 28 . 26813 RET H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -6.762 . 15.791 . 52.206 . -1.047 -0.972 -0.747 29 . 26813 RET H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -8.099 . 17.415 . 51.514 . 1.343 -1.109 -0.908 30 . 26813 RET H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -7.578 . 19.061 . 48.951 . 2.823 1.003 0.825 31 . 26813 RET H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -9.854 . 18.858 . 50.908 . 3.740 -1.254 -1.074 32 . 26813 RET H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -11.581 . 20.110 . 50.632 . 6.135 -1.400 -1.242 33 . 26813 RET H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -11.846 . 22.697 . 49.305 . 7.613 0.712 0.489 34 . 26813 RET H161 H161 H161 H161 . H . . N 0 . . . 0 no no . . . . -7.415 . 13.583 . 52.011 . -4.351 2.401 -2.035 35 . 26813 RET H162 H162 H162 H162 . H . . N 0 . . . 0 no no . . . . -6.545 . 12.115 . 51.451 . -2.872 2.394 -1.045 36 . 26813 RET H163 H163 H163 H163 . H . . N 0 . . . 0 no no . . . . -7.458 . 12.083 . 52.998 . -3.134 1.122 -2.262 37 . 26813 RET H171 H171 H171 H171 . H . . N 0 . . . 0 no no . . . . -6.537 . 14.835 . 54.066 . -5.409 1.209 1.359 38 . 26813 RET H172 H172 H172 H172 . H . . N 0 . . . 0 no no . . . . -6.809 . 13.250 . 54.865 . -4.089 2.371 1.084 39 . 26813 RET H173 H173 H173 H173 . H . . N 0 . . . 0 no no . . . . -5.215 . 14.066 . 55.008 . -5.608 2.516 0.167 40 . 26813 RET H181 H181 H181 H181 . H . . N 0 . . . 0 no no . . . . -2.644 . 15.125 . 50.790 . -2.917 -3.145 1.234 41 . 26813 RET H182 H182 H182 H182 . H . . N 0 . . . 0 no no . . . . -1.424 . 14.822 . 52.073 . -1.686 -2.248 0.312 42 . 26813 RET H183 H183 H183 H183 . H . . N 0 . . . 0 no no . . . . -1.717 . 13.586 . 50.802 . -2.179 -1.681 1.926 43 . 26813 RET H191 H191 H191 H191 . H . . N 0 . . . 0 no no . . . . -5.988 . 17.881 . 48.521 . 0.528 1.089 2.279 44 . 26813 RET H192 H192 H192 H192 . H . . N 0 . . . 0 no no . . . . -4.566 . 17.345 . 49.479 . 1.391 2.019 1.031 45 . 26813 RET H193 H193 H193 H193 . H . . N 0 . . . 0 no no . . . . -5.560 . 16.138 . 48.594 . -0.381 2.133 1.160 46 . 26813 RET H201 H201 H201 H201 . H . . N 0 . . . 0 no no . . . . -10.165 . 21.397 . 47.477 . 5.309 0.805 1.950 47 . 26813 RET H202 H202 H202 H202 . H . . N 0 . . . 0 no no . . . . -8.502 . 20.874 . 47.910 . 6.172 1.735 0.701 48 . 26813 RET H203 H203 H203 H203 . H . . N 0 . . . 0 no no . . . . -9.688 . 19.675 . 47.293 . 4.400 1.849 0.830 49 . 26813 RET 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 C1 C2 no N 1 . 26813 RET 2 . SING C1 C6 no N 2 . 26813 RET 3 . SING C1 C16 no N 3 . 26813 RET 4 . SING C1 C17 no N 4 . 26813 RET 5 . SING C2 C3 no N 5 . 26813 RET 6 . SING C2 H21 no N 6 . 26813 RET 7 . SING C2 H22 no N 7 . 26813 RET 8 . SING C3 C4 no N 8 . 26813 RET 9 . SING C3 H31 no N 9 . 26813 RET 10 . SING C3 H32 no N 10 . 26813 RET 11 . SING C4 C5 no N 11 . 26813 RET 12 . SING C4 H41 no N 12 . 26813 RET 13 . SING C4 H42 no N 13 . 26813 RET 14 . DOUB C5 C6 no N 14 . 26813 RET 15 . SING C5 C18 no N 15 . 26813 RET 16 . SING C6 C7 no N 16 . 26813 RET 17 . DOUB C7 C8 no E 17 . 26813 RET 18 . SING C7 H7 no N 18 . 26813 RET 19 . SING C8 C9 no N 19 . 26813 RET 20 . SING C8 H8 no N 20 . 26813 RET 21 . DOUB C9 C10 no E 21 . 26813 RET 22 . SING C9 C19 no N 22 . 26813 RET 23 . SING C10 C11 no N 23 . 26813 RET 24 . SING C10 H10 no N 24 . 26813 RET 25 . DOUB C11 C12 no E 25 . 26813 RET 26 . SING C11 H11 no N 26 . 26813 RET 27 . SING C12 C13 no N 27 . 26813 RET 28 . SING C12 H12 no N 28 . 26813 RET 29 . DOUB C13 C14 no E 29 . 26813 RET 30 . SING C13 C20 no N 30 . 26813 RET 31 . SING C14 C15 no N 31 . 26813 RET 32 . SING C14 H14 no N 32 . 26813 RET 33 . DOUB C15 O1 no N 33 . 26813 RET 34 . SING C15 H15 no N 34 . 26813 RET 35 . SING C16 H161 no N 35 . 26813 RET 36 . SING C16 H162 no N 36 . 26813 RET 37 . SING C16 H163 no N 37 . 26813 RET 38 . SING C17 H171 no N 38 . 26813 RET 39 . SING C17 H172 no N 39 . 26813 RET 40 . SING C17 H173 no N 40 . 26813 RET 41 . SING C18 H181 no N 41 . 26813 RET 42 . SING C18 H182 no N 42 . 26813 RET 43 . SING C18 H183 no N 43 . 26813 RET 44 . SING C19 H191 no N 44 . 26813 RET 45 . SING C19 H192 no N 45 . 26813 RET 46 . SING C19 H193 no N 46 . 26813 RET 47 . SING C20 H201 no N 47 . 26813 RET 48 . SING C20 H202 no N 48 . 26813 RET 49 . SING C20 H203 no N 49 . 26813 RET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26813 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H20' _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 Rhodopsin 'Specific 13C' . . 1 $Opsin . . 5 . . mg . . . . 26813 1 2 Retinal 'Specific 13C' . . 2 $entity_RET . . 50 . . ug . . . . 26813 1 3 'sodium phosphate' 'natural abundance' . . . . . . 2 . . mM . . . . 26813 1 4 DDM 'natural abundance' . . . . . . 0.02 . . % . . . . 26813 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 26813 _Sample_condition_list.ID 1 _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' 2 . mM 26813 1 pH 6 . pH 26813 1 pressure 1 . atm 26813 1 temperature 190 . K 26813 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26813 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26813 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26813 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26813 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26813 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 26813 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 26813 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 13C DARR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26813 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26813 _Chem_shift_reference.ID 1 _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 glycine carbonyl . . . . ppm 176.46 external direct 1 . . . . . 26813 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26813 _Assigned_chem_shift_list.ID 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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 13C DARR' . . . 26813 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 44 44 MET CE C 13 19.4 0.2 . 1 . . . . 44 MET CE . 26813 1 2 . 1 1 86 86 MET CE C 13 15.0 0.2 . 1 . . . . 86 MET CE . 26813 1 3 . 1 1 110 110 CYS C C 13 171.3 0.2 . 1 . . . . 110 CYS C . 26813 1 4 . 1 1 114 114 GLY CA C 13 44.5 0.2 . 1 . . . . 114 GLY CA . 26813 1 5 . 1 1 121 121 GLY CA C 13 46.5 0.2 . 1 . . . . 121 GLY CA . 26813 1 6 . 1 1 178 178 TYR CZ C 13 156.5 0.2 . 1 . . . . 178 TYR CZ . 26813 1 7 . 1 1 186 186 SER CB C 13 60.8 0.2 . 1 . . . . 186 SER CB . 26813 1 8 . 1 1 187 187 CYS C C 13 172.5 0.2 . 1 . . . . 187 CYS C . 26813 1 9 . 1 1 188 188 GLY CA C 13 43.1 0.2 . 1 . . . . 188 GLY CA . 26813 1 10 . 1 1 191 191 TYR CZ C 13 159.3 0.2 . 1 . . . . 191 TYR CZ . 26813 1 11 . 1 1 206 206 TYR CZ C 13 153.6 0.2 . 1 . . . . 206 TYR CZ . 26813 1 12 . 1 1 207 207 MET C C 13 175.8 0.2 . 1 . . . . 207 MET C . 26813 1 13 . 1 1 207 207 MET CE C 13 13.8 0.2 . 1 . . . . 207 MET CE . 26813 1 14 . 1 1 211 211 HIS C C 13 170.2 0.2 . 1 . . . . 211 HIS C . 26813 1 15 . 1 1 257 257 MET CE C 13 14.7 0.2 . 1 . . . . 257 MET CE . 26813 1 16 . 1 1 261 261 PHE CG C 13 137.0 0.2 . 1 . . . . 261 PHE CG . 26813 1 17 . 1 1 261 261 PHE CD1 C 13 129.0 0.2 . 3 . . . . 261 PHE CD1 . 26813 1 18 . 1 1 261 261 PHE CD2 C 13 129.0 0.2 . 3 . . . . 261 PHE CD2 . 26813 1 19 . 1 1 261 261 PHE CE1 C 13 129.0 0.2 . 3 . . . . 261 PHE CE1 . 26813 1 20 . 1 1 261 261 PHE CE2 C 13 129.0 0.2 . 3 . . . . 261 PHE CE2 . 26813 1 21 . 1 1 261 261 PHE CZ C 13 129.0 0.2 . 1 . . . . 261 PHE CZ . 26813 1 22 . 1 1 268 268 TYR CZ C 13 156.1 0.2 . 1 . . . . 268 TYR CZ . 26813 1 23 . 1 1 288 288 MET CE C 13 12.8 0.2 . 1 . . . . 288 MET CE . 26813 1 24 . 1 1 298 298 SER CB C 13 60.0 0.2 . 1 . . . . 298 SER CB . 26813 1 25 . 2 2 1 1 RET C5 C 13 126.0 0.1 . 1 . . . . 5 RET C . 26813 1 26 . 2 2 1 1 RET C8 C 13 139.6 0.1 . 1 . . . . 8 RET C . 26813 1 27 . 2 2 1 1 RET C10 C 13 131.4 0.1 . 1 . . . . 10 RET C . 26813 1 28 . 2 2 1 1 RET C11 C 13 127.8 0.1 . 1 . . . . 11 RET C . 26813 1 29 . 2 2 1 1 RET C12 C 13 137.9 0.1 . 1 . . . . 12 RET C . 26813 1 30 . 2 2 1 1 RET C14 C 13 126.9 0.1 . 1 . . . . 14 RET C . 26813 1 31 . 2 2 1 1 RET C15 C 13 163.1 0.1 . 1 . . . . 15 RET C . 26813 1 32 . 2 2 1 1 RET C16 C 13 28.6 0.1 . 1 . . . . 16 RET C . 26813 1 33 . 2 2 1 1 RET C17 C 13 33.4 0.1 . 1 . . . . 17 RET C . 26813 1 34 . 2 2 1 1 RET C18 C 13 20.9 0.1 . 1 . . . . 18 RET C . 26813 1 35 . 2 2 1 1 RET C19 C 13 13.8 0.1 . 1 . . . . 19 RET C . 26813 1 36 . 2 2 1 1 RET C20 C 13 13.7 0.1 . 1 . . . . 20 RET C . 26813 1 stop_ save_