data_53027 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53027 _Entry.Title ; NMR chemical shifts and assignments for the 15N-tyrosine and 15N-valine labeled YY-b1AR construct of the turkey b1-adrenergic receptor in complex with the cyanopindolol ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-04-14 _Entry.Accession_date 2025-04-14 _Entry.Last_release_date 2025-04-15 _Entry.Original_release_date 2025-04-15 _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 Ivana Petrovic . . . . 53027 2 Meltem Tatli . . . . 53027 3 Samit Desai . . . . 53027 4 Anne Grahl . . . . 53027 5 Dongchun Ni . . . . 53027 6 Henning Stahlberg . . . . 53027 7 Anne Spang . . . . 53027 8 Stephan Grzesiek . . . . 53027 9 Layara Abiko . A. . . 53027 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 53027 spectral_peak_list 3 53027 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 38 53027 '1H chemical shifts' 38 53027 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-04-28 . original BMRB . 53027 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53017 ; 15N-Tyrosine and 15N-Valine Labeled YY-b1AR Construct of the Turkey b1-Adrenergic Receptor in Complex with the Full Agonist Isoprenaline ; 53027 BMRB 53026 '15N-tyrosine and 15N-valine labeled YY-b1AR construct of the turkey b1-adrenergic receptor in complex with carvedilol' 53027 BMRB 53028 ; 15N-tyrosine- and 15N-valine-labeled YY-b1AR construct of the Turkey b1-adrenergic receptor in complex with isoprenaline and the G protein-mimicking Nb80 ; 53027 BMRB 53029 ; 15N-tyrosine-labeled YY-b1AR construct of the Turkey b1-adrenergic receptor in complex with carvedilol in the presence of G protein-mimicking Nb80 ; 53027 BMRB 53030 ; 15N-tyrosine-labeled YY-b1AR construct of the Turkey b1-adrenergic receptor in complex with carvedilol in the presence of G protein-mimicking miniGs ; 53027 BMRB 53031 ; 15N-tyrosine- and 15N-valine-labeled YY-b1AR construct of the Turkey b1-adrenergic receptor in complex with carvedilol, arrestin2, and the phosphopeptide V2Rpp ; 53027 BMRB 53032 '15N-valine labeled TS-b1AR construct of the Turkey b1-adrenergic receptor in complex with carvedilol' 53027 BMRB 53033 ; 15N-valine labeled TS-b1AR construct of the Turkey b1-adrenergic receptor in complex with carvedilol, arrestin2, and the phosphopeptide V2Rpp ; 53027 BMRB 53034 '15N-tyrosine labeled V129I-b1AR construct of the Turkey B1-adrenergic receptor in complex with isoprenaline' 53027 BMRB 53035 ; 15N-tyrosine labeled V129I-b1AR construct of the Turkey B1-adrenergic receptor in complex with isoprenaline and the G protein mimicking Nb80 ; 53027 BMRB 53036 ; 15N-tyrosine labeled V129I-b1AR construct of the Turkey B1-adrenergic receptor in complex with isoprenaline, arrestin2, and the phosphopeptide V2Rpp ; 53027 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53027 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Arrestin recognizes GPCRs independently of the receptor state ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _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 Ivana Petrovic . . . . 53027 1 2 Meltem Tatli . . . . 53027 1 3 Samit Desai . . . . 53027 1 4 Anne Grahl . . . . 53027 1 5 Dongchun Ni . . . . 53027 1 6 Henning Stahlberg . . . . 53027 1 7 Anne Spang . . . . 53027 1 8 Stephan Grzesiek . . . . 53027 1 9 Layara Abiko . A. . . 53027 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'G protein-coupled receptor' 53027 1 'arrestin promiscuity' 53027 1 'arrestin recruitment' 53027 1 'b1-adrenergic receptor' 53027 1 'biased agonism' 53027 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53027 _Assembly.ID 1 _Assembly.Name 'YY-b1-adrenergic receptor in complex with cyanopindolol' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'YY-b1-adrenergic receptor in complex with cyanopindolol, conformer 1' 1 $entity_1 . . yes native yes no . . . 53027 1 2 'YY-b1-adrenergic receptor in complex with cyanopindolol, conformer 2' 1 $entity_1 . . yes native yes no . . . 53027 1 3 'YY-b1-adrenergic receptor in complex with cyanopindolol, conformer 3' 1 $entity_1 . . yes native yes no . . . 53027 1 4 Cyanopindilol 2 $entity_P32 . . no native no no . . . 53027 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53027 _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 ; MGAELLSQQWEAGMSLLMAL VVLLIVAGNVLVIAAIGSTQ RLQTLTNLFITSLACADLVV GLLVVPFGATLVVRGTWLWG SFLCELWTSLDVLCVTASVE TLCVIAIDRYLAITSPFRYQ SLMTRARAKVIICTVWAISA LVSFLPIMMHWWRDEDPQAL KCYQDPGCCEFVTNRAYAIA SSIISFYIPLLIMIFVYLRV YREAKEQIRKIDRASKRKTS RVMLMREHKALKTLGIIMGV FTLCWLPFFLVNIVNVFNRD LVPKWLFVAFNWLGYANSAM NPIIYCRSPDFRKAFKRLLA FPRKADRRLHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; The sequence numbering starts at methionine 31. The B1AR sequence comprises residues 33-367, with deletions of residues 246-274 and the inclusion of stabilizing point mutations. For accurate residue numbering, please refer to the provided residue table (residue_table_YYB1AR.xlsx). ; _Entity.Polymer_author_seq_details ; YY refers to the native residues Y227 (5x58) and Y343 (7x53), which were reintroduced from the fully thermostabilized Turkey_TS-B1AR construct. ; _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 315 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and 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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'G-protein coupled receptor' 53027 1 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 31 MET . 53027 1 2 32 GLY . 53027 1 3 33 ALA . 53027 1 4 34 GLU . 53027 1 5 35 LEU . 53027 1 6 36 LEU . 53027 1 7 37 SER . 53027 1 8 38 GLN . 53027 1 9 39 GLN . 53027 1 10 40 TRP . 53027 1 11 41 GLU . 53027 1 12 42 ALA . 53027 1 13 43 GLY . 53027 1 14 44 MET . 53027 1 15 45 SER . 53027 1 16 46 LEU . 53027 1 17 47 LEU . 53027 1 18 48 MET . 53027 1 19 49 ALA . 53027 1 20 50 LEU . 53027 1 21 51 VAL . 53027 1 22 52 VAL . 53027 1 23 53 LEU . 53027 1 24 54 LEU . 53027 1 25 55 ILE . 53027 1 26 56 VAL . 53027 1 27 57 ALA . 53027 1 28 58 GLY . 53027 1 29 59 ASN . 53027 1 30 60 VAL . 53027 1 31 61 LEU . 53027 1 32 62 VAL . 53027 1 33 63 ILE . 53027 1 34 64 ALA . 53027 1 35 65 ALA . 53027 1 36 66 ILE . 53027 1 37 67 GLY . 53027 1 38 68 SER . 53027 1 39 69 THR . 53027 1 40 70 GLN . 53027 1 41 71 ARG . 53027 1 42 72 LEU . 53027 1 43 73 GLN . 53027 1 44 74 THR . 53027 1 45 75 LEU . 53027 1 46 76 THR . 53027 1 47 77 ASN . 53027 1 48 78 LEU . 53027 1 49 79 PHE . 53027 1 50 80 ILE . 53027 1 51 81 THR . 53027 1 52 82 SER . 53027 1 53 83 LEU . 53027 1 54 84 ALA . 53027 1 55 85 CYS . 53027 1 56 86 ALA . 53027 1 57 87 ASP . 53027 1 58 88 LEU . 53027 1 59 89 VAL . 53027 1 60 90 VAL . 53027 1 61 91 GLY . 53027 1 62 92 LEU . 53027 1 63 93 LEU . 53027 1 64 94 VAL . 53027 1 65 95 VAL . 53027 1 66 96 PRO . 53027 1 67 97 PHE . 53027 1 68 98 GLY . 53027 1 69 99 ALA . 53027 1 70 100 THR . 53027 1 71 101 LEU . 53027 1 72 102 VAL . 53027 1 73 103 VAL . 53027 1 74 104 ARG . 53027 1 75 105 GLY . 53027 1 76 106 THR . 53027 1 77 107 TRP . 53027 1 78 108 LEU . 53027 1 79 109 TRP . 53027 1 80 110 GLY . 53027 1 81 111 SER . 53027 1 82 112 PHE . 53027 1 83 113 LEU . 53027 1 84 114 CYS . 53027 1 85 115 GLU . 53027 1 86 116 LEU . 53027 1 87 117 TRP . 53027 1 88 118 THR . 53027 1 89 119 SER . 53027 1 90 120 LEU . 53027 1 91 121 ASP . 53027 1 92 122 VAL . 53027 1 93 123 LEU . 53027 1 94 124 CYS . 53027 1 95 125 VAL . 53027 1 96 126 THR . 53027 1 97 127 ALA . 53027 1 98 128 SER . 53027 1 99 129 VAL . 53027 1 100 130 GLU . 53027 1 101 131 THR . 53027 1 102 132 LEU . 53027 1 103 133 CYS . 53027 1 104 134 VAL . 53027 1 105 135 ILE . 53027 1 106 136 ALA . 53027 1 107 137 ILE . 53027 1 108 138 ASP . 53027 1 109 139 ARG . 53027 1 110 140 TYR . 53027 1 111 141 LEU . 53027 1 112 142 ALA . 53027 1 113 143 ILE . 53027 1 114 144 THR . 53027 1 115 145 SER . 53027 1 116 146 PRO . 53027 1 117 147 PHE . 53027 1 118 148 ARG . 53027 1 119 149 TYR . 53027 1 120 150 GLN . 53027 1 121 151 SER . 53027 1 122 152 LEU . 53027 1 123 153 MET . 53027 1 124 154 THR . 53027 1 125 155 ARG . 53027 1 126 156 ALA . 53027 1 127 157 ARG . 53027 1 128 158 ALA . 53027 1 129 159 LYS . 53027 1 130 160 VAL . 53027 1 131 161 ILE . 53027 1 132 162 ILE . 53027 1 133 163 CYS . 53027 1 134 164 THR . 53027 1 135 165 VAL . 53027 1 136 166 TRP . 53027 1 137 167 ALA . 53027 1 138 168 ILE . 53027 1 139 169 SER . 53027 1 140 170 ALA . 53027 1 141 171 LEU . 53027 1 142 172 VAL . 53027 1 143 173 SER . 53027 1 144 174 PHE . 53027 1 145 175 LEU . 53027 1 146 176 PRO . 53027 1 147 177 ILE . 53027 1 148 178 MET . 53027 1 149 179 MET . 53027 1 150 180 HIS . 53027 1 151 181 TRP . 53027 1 152 182 TRP . 53027 1 153 183 ARG . 53027 1 154 184 ASP . 53027 1 155 185 GLU . 53027 1 156 186 ASP . 53027 1 157 187 PRO . 53027 1 158 188 GLN . 53027 1 159 189 ALA . 53027 1 160 190 LEU . 53027 1 161 191 LYS . 53027 1 162 192 CYS . 53027 1 163 193 TYR . 53027 1 164 194 GLN . 53027 1 165 195 ASP . 53027 1 166 196 PRO . 53027 1 167 197 GLY . 53027 1 168 198 CYS . 53027 1 169 199 CYS . 53027 1 170 200 GLU . 53027 1 171 201 PHE . 53027 1 172 202 VAL . 53027 1 173 203 THR . 53027 1 174 204 ASN . 53027 1 175 205 ARG . 53027 1 176 206 ALA . 53027 1 177 207 TYR . 53027 1 178 208 ALA . 53027 1 179 209 ILE . 53027 1 180 210 ALA . 53027 1 181 211 SER . 53027 1 182 212 SER . 53027 1 183 213 ILE . 53027 1 184 214 ILE . 53027 1 185 215 SER . 53027 1 186 216 PHE . 53027 1 187 217 TYR . 53027 1 188 218 ILE . 53027 1 189 219 PRO . 53027 1 190 220 LEU . 53027 1 191 221 LEU . 53027 1 192 222 ILE . 53027 1 193 223 MET . 53027 1 194 224 ILE . 53027 1 195 225 PHE . 53027 1 196 226 VAL . 53027 1 197 227 TYR . 53027 1 198 228 LEU . 53027 1 199 229 ARG . 53027 1 200 230 VAL . 53027 1 201 231 TYR . 53027 1 202 232 ARG . 53027 1 203 233 GLU . 53027 1 204 234 ALA . 53027 1 205 235 LYS . 53027 1 206 236 GLU . 53027 1 207 237 GLN . 53027 1 208 238 ILE . 53027 1 209 239 ARG . 53027 1 210 240 LYS . 53027 1 211 241 ILE . 53027 1 212 242 ASP . 53027 1 213 243 ARG . 53027 1 214 244 ALA . 53027 1 215 245 SER . 53027 1 216 246 LYS . 53027 1 217 275 ARG . 53027 1 218 276 LYS . 53027 1 219 277 THR . 53027 1 220 278 SER . 53027 1 221 279 ARG . 53027 1 222 280 VAL . 53027 1 223 281 MET . 53027 1 224 282 LEU . 53027 1 225 283 MET . 53027 1 226 284 ARG . 53027 1 227 285 GLU . 53027 1 228 286 HIS . 53027 1 229 287 LYS . 53027 1 230 288 ALA . 53027 1 231 289 LEU . 53027 1 232 290 LYS . 53027 1 233 291 THR . 53027 1 234 292 LEU . 53027 1 235 293 GLY . 53027 1 236 294 ILE . 53027 1 237 295 ILE . 53027 1 238 296 MET . 53027 1 239 297 GLY . 53027 1 240 298 VAL . 53027 1 241 299 PHE . 53027 1 242 300 THR . 53027 1 243 301 LEU . 53027 1 244 302 CYS . 53027 1 245 303 TRP . 53027 1 246 304 LEU . 53027 1 247 305 PRO . 53027 1 248 306 PHE . 53027 1 249 307 PHE . 53027 1 250 308 LEU . 53027 1 251 309 VAL . 53027 1 252 310 ASN . 53027 1 253 311 ILE . 53027 1 254 312 VAL . 53027 1 255 313 ASN . 53027 1 256 314 VAL . 53027 1 257 315 PHE . 53027 1 258 316 ASN . 53027 1 259 317 ARG . 53027 1 260 318 ASP . 53027 1 261 319 LEU . 53027 1 262 320 VAL . 53027 1 263 321 PRO . 53027 1 264 322 LYS . 53027 1 265 323 TRP . 53027 1 266 324 LEU . 53027 1 267 325 PHE . 53027 1 268 326 VAL . 53027 1 269 327 ALA . 53027 1 270 328 PHE . 53027 1 271 329 ASN . 53027 1 272 330 TRP . 53027 1 273 331 LEU . 53027 1 274 332 GLY . 53027 1 275 333 TYR . 53027 1 276 334 ALA . 53027 1 277 335 ASN . 53027 1 278 336 SER . 53027 1 279 337 ALA . 53027 1 280 338 MET . 53027 1 281 339 ASN . 53027 1 282 340 PRO . 53027 1 283 341 ILE . 53027 1 284 342 ILE . 53027 1 285 343 TYR . 53027 1 286 344 CYS . 53027 1 287 345 ARG . 53027 1 288 346 SER . 53027 1 289 347 PRO . 53027 1 290 348 ASP . 53027 1 291 349 PHE . 53027 1 292 350 ARG . 53027 1 293 351 LYS . 53027 1 294 352 ALA . 53027 1 295 353 PHE . 53027 1 296 354 LYS . 53027 1 297 355 ARG . 53027 1 298 356 LEU . 53027 1 299 357 LEU . 53027 1 300 358 ALA . 53027 1 301 359 PHE . 53027 1 302 360 PRO . 53027 1 303 361 ARG . 53027 1 304 362 LYS . 53027 1 305 363 ALA . 53027 1 306 364 ASP . 53027 1 307 365 ARG . 53027 1 308 366 ARG . 53027 1 309 367 LEU . 53027 1 310 368 HIS . 53027 1 311 369 HIS . 53027 1 312 370 HIS . 53027 1 313 371 HIS . 53027 1 314 372 HIS . 53027 1 315 373 HIS . 53027 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 53027 1 . GLY 2 2 53027 1 . ALA 3 3 53027 1 . GLU 4 4 53027 1 . LEU 5 5 53027 1 . LEU 6 6 53027 1 . SER 7 7 53027 1 . GLN 8 8 53027 1 . GLN 9 9 53027 1 . TRP 10 10 53027 1 . GLU 11 11 53027 1 . ALA 12 12 53027 1 . GLY 13 13 53027 1 . MET 14 14 53027 1 . SER 15 15 53027 1 . LEU 16 16 53027 1 . LEU 17 17 53027 1 . MET 18 18 53027 1 . ALA 19 19 53027 1 . LEU 20 20 53027 1 . VAL 21 21 53027 1 . VAL 22 22 53027 1 . LEU 23 23 53027 1 . LEU 24 24 53027 1 . ILE 25 25 53027 1 . VAL 26 26 53027 1 . ALA 27 27 53027 1 . GLY 28 28 53027 1 . ASN 29 29 53027 1 . VAL 30 30 53027 1 . LEU 31 31 53027 1 . VAL 32 32 53027 1 . ILE 33 33 53027 1 . ALA 34 34 53027 1 . ALA 35 35 53027 1 . ILE 36 36 53027 1 . GLY 37 37 53027 1 . SER 38 38 53027 1 . THR 39 39 53027 1 . GLN 40 40 53027 1 . ARG 41 41 53027 1 . LEU 42 42 53027 1 . GLN 43 43 53027 1 . THR 44 44 53027 1 . LEU 45 45 53027 1 . THR 46 46 53027 1 . ASN 47 47 53027 1 . LEU 48 48 53027 1 . PHE 49 49 53027 1 . ILE 50 50 53027 1 . THR 51 51 53027 1 . SER 52 52 53027 1 . LEU 53 53 53027 1 . ALA 54 54 53027 1 . CYS 55 55 53027 1 . ALA 56 56 53027 1 . ASP 57 57 53027 1 . LEU 58 58 53027 1 . VAL 59 59 53027 1 . VAL 60 60 53027 1 . GLY 61 61 53027 1 . LEU 62 62 53027 1 . LEU 63 63 53027 1 . VAL 64 64 53027 1 . VAL 65 65 53027 1 . PRO 66 66 53027 1 . PHE 67 67 53027 1 . GLY 68 68 53027 1 . ALA 69 69 53027 1 . THR 70 70 53027 1 . LEU 71 71 53027 1 . VAL 72 72 53027 1 . VAL 73 73 53027 1 . ARG 74 74 53027 1 . GLY 75 75 53027 1 . THR 76 76 53027 1 . TRP 77 77 53027 1 . LEU 78 78 53027 1 . TRP 79 79 53027 1 . GLY 80 80 53027 1 . SER 81 81 53027 1 . PHE 82 82 53027 1 . LEU 83 83 53027 1 . CYS 84 84 53027 1 . GLU 85 85 53027 1 . LEU 86 86 53027 1 . TRP 87 87 53027 1 . THR 88 88 53027 1 . SER 89 89 53027 1 . LEU 90 90 53027 1 . ASP 91 91 53027 1 . VAL 92 92 53027 1 . LEU 93 93 53027 1 . CYS 94 94 53027 1 . VAL 95 95 53027 1 . THR 96 96 53027 1 . ALA 97 97 53027 1 . SER 98 98 53027 1 . VAL 99 99 53027 1 . GLU 100 100 53027 1 . THR 101 101 53027 1 . LEU 102 102 53027 1 . CYS 103 103 53027 1 . VAL 104 104 53027 1 . ILE 105 105 53027 1 . ALA 106 106 53027 1 . ILE 107 107 53027 1 . ASP 108 108 53027 1 . ARG 109 109 53027 1 . TYR 110 110 53027 1 . LEU 111 111 53027 1 . ALA 112 112 53027 1 . ILE 113 113 53027 1 . THR 114 114 53027 1 . SER 115 115 53027 1 . PRO 116 116 53027 1 . PHE 117 117 53027 1 . ARG 118 118 53027 1 . TYR 119 119 53027 1 . GLN 120 120 53027 1 . SER 121 121 53027 1 . LEU 122 122 53027 1 . MET 123 123 53027 1 . THR 124 124 53027 1 . ARG 125 125 53027 1 . ALA 126 126 53027 1 . ARG 127 127 53027 1 . ALA 128 128 53027 1 . LYS 129 129 53027 1 . VAL 130 130 53027 1 . ILE 131 131 53027 1 . ILE 132 132 53027 1 . CYS 133 133 53027 1 . THR 134 134 53027 1 . VAL 135 135 53027 1 . TRP 136 136 53027 1 . ALA 137 137 53027 1 . ILE 138 138 53027 1 . SER 139 139 53027 1 . ALA 140 140 53027 1 . LEU 141 141 53027 1 . VAL 142 142 53027 1 . SER 143 143 53027 1 . PHE 144 144 53027 1 . LEU 145 145 53027 1 . PRO 146 146 53027 1 . ILE 147 147 53027 1 . MET 148 148 53027 1 . MET 149 149 53027 1 . HIS 150 150 53027 1 . TRP 151 151 53027 1 . TRP 152 152 53027 1 . ARG 153 153 53027 1 . ASP 154 154 53027 1 . GLU 155 155 53027 1 . ASP 156 156 53027 1 . PRO 157 157 53027 1 . GLN 158 158 53027 1 . ALA 159 159 53027 1 . LEU 160 160 53027 1 . LYS 161 161 53027 1 . CYS 162 162 53027 1 . TYR 163 163 53027 1 . GLN 164 164 53027 1 . ASP 165 165 53027 1 . PRO 166 166 53027 1 . GLY 167 167 53027 1 . CYS 168 168 53027 1 . CYS 169 169 53027 1 . GLU 170 170 53027 1 . PHE 171 171 53027 1 . VAL 172 172 53027 1 . THR 173 173 53027 1 . ASN 174 174 53027 1 . ARG 175 175 53027 1 . ALA 176 176 53027 1 . TYR 177 177 53027 1 . ALA 178 178 53027 1 . ILE 179 179 53027 1 . ALA 180 180 53027 1 . SER 181 181 53027 1 . SER 182 182 53027 1 . ILE 183 183 53027 1 . ILE 184 184 53027 1 . SER 185 185 53027 1 . PHE 186 186 53027 1 . TYR 187 187 53027 1 . ILE 188 188 53027 1 . PRO 189 189 53027 1 . LEU 190 190 53027 1 . LEU 191 191 53027 1 . ILE 192 192 53027 1 . MET 193 193 53027 1 . ILE 194 194 53027 1 . PHE 195 195 53027 1 . VAL 196 196 53027 1 . TYR 197 197 53027 1 . LEU 198 198 53027 1 . ARG 199 199 53027 1 . VAL 200 200 53027 1 . TYR 201 201 53027 1 . ARG 202 202 53027 1 . GLU 203 203 53027 1 . ALA 204 204 53027 1 . LYS 205 205 53027 1 . GLU 206 206 53027 1 . GLN 207 207 53027 1 . ILE 208 208 53027 1 . ARG 209 209 53027 1 . LYS 210 210 53027 1 . ILE 211 211 53027 1 . ASP 212 212 53027 1 . ARG 213 213 53027 1 . ALA 214 214 53027 1 . SER 215 215 53027 1 . LYS 216 216 53027 1 . ARG 217 217 53027 1 . LYS 218 218 53027 1 . THR 219 219 53027 1 . SER 220 220 53027 1 . ARG 221 221 53027 1 . VAL 222 222 53027 1 . MET 223 223 53027 1 . LEU 224 224 53027 1 . MET 225 225 53027 1 . ARG 226 226 53027 1 . GLU 227 227 53027 1 . HIS 228 228 53027 1 . LYS 229 229 53027 1 . ALA 230 230 53027 1 . LEU 231 231 53027 1 . LYS 232 232 53027 1 . THR 233 233 53027 1 . LEU 234 234 53027 1 . GLY 235 235 53027 1 . ILE 236 236 53027 1 . ILE 237 237 53027 1 . MET 238 238 53027 1 . GLY 239 239 53027 1 . VAL 240 240 53027 1 . PHE 241 241 53027 1 . THR 242 242 53027 1 . LEU 243 243 53027 1 . CYS 244 244 53027 1 . TRP 245 245 53027 1 . LEU 246 246 53027 1 . PRO 247 247 53027 1 . PHE 248 248 53027 1 . PHE 249 249 53027 1 . LEU 250 250 53027 1 . VAL 251 251 53027 1 . ASN 252 252 53027 1 . ILE 253 253 53027 1 . VAL 254 254 53027 1 . ASN 255 255 53027 1 . VAL 256 256 53027 1 . PHE 257 257 53027 1 . ASN 258 258 53027 1 . ARG 259 259 53027 1 . ASP 260 260 53027 1 . LEU 261 261 53027 1 . VAL 262 262 53027 1 . PRO 263 263 53027 1 . LYS 264 264 53027 1 . TRP 265 265 53027 1 . LEU 266 266 53027 1 . PHE 267 267 53027 1 . VAL 268 268 53027 1 . ALA 269 269 53027 1 . PHE 270 270 53027 1 . ASN 271 271 53027 1 . TRP 272 272 53027 1 . LEU 273 273 53027 1 . GLY 274 274 53027 1 . TYR 275 275 53027 1 . ALA 276 276 53027 1 . ASN 277 277 53027 1 . SER 278 278 53027 1 . ALA 279 279 53027 1 . MET 280 280 53027 1 . ASN 281 281 53027 1 . PRO 282 282 53027 1 . ILE 283 283 53027 1 . ILE 284 284 53027 1 . TYR 285 285 53027 1 . CYS 286 286 53027 1 . ARG 287 287 53027 1 . SER 288 288 53027 1 . PRO 289 289 53027 1 . ASP 290 290 53027 1 . PHE 291 291 53027 1 . ARG 292 292 53027 1 . LYS 293 293 53027 1 . ALA 294 294 53027 1 . PHE 295 295 53027 1 . LYS 296 296 53027 1 . ARG 297 297 53027 1 . LEU 298 298 53027 1 . LEU 299 299 53027 1 . ALA 300 300 53027 1 . PHE 301 301 53027 1 . PRO 302 302 53027 1 . ARG 303 303 53027 1 . LYS 304 304 53027 1 . ALA 305 305 53027 1 . ASP 306 306 53027 1 . ARG 307 307 53027 1 . ARG 308 308 53027 1 . LEU 309 309 53027 1 . HIS 310 310 53027 1 . HIS 311 311 53027 1 . HIS 312 312 53027 1 . HIS 313 313 53027 1 . HIS 314 314 53027 1 . HIS 315 315 53027 1 stop_ save_ save_entity_P32 _Entity.Sf_category entity _Entity.Sf_framecode entity_P32 _Entity.Entry_ID 53027 _Entity.ID 2 _Entity.BMRB_code P32 _Entity.Name entity_P32 _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 P32 _Entity.Nonpolymer_comp_label $chem_comp_P32 _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 287.357 _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 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile BMRB 53027 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile BMRB 53027 2 P32 'Three letter code' 53027 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 P32 $chem_comp_P32 53027 2 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 53027 _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 . 9103 organism . 'Meleagris gallopavo' turkey . . Eukaryota Metazoa Meleagris gallopavo . . . . . . . . . . . . . 53027 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 53027 _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' 'Spodoptera frugiperda' . . . Spodoptera frugiperda . . . baculovirus . . pFastBac1 . . . 53027 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_P32 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_P32 _Chem_comp.Entry_ID 53027 _Chem_comp.ID P32 _Chem_comp.Provenance PDB _Chem_comp.Name 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code P32 _Chem_comp.PDB_code P32 _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 P32 _Chem_comp.Number_atoms_all 42 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C16 H21 N3 O2' _Chem_comp.Formula_weight 287.357 _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 2VT4 _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(C)(C)NCC(COc1cccc2c1CC(=N2)C#N)O SMILES 'OpenEye OEToolkits' 1.5.0 53027 P32 CC(C)(C)NC[C@@H](COc1cccc2c1CC(=N2)C#N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53027 P32 CC(C)(C)NC[C@H](O)COc1cccc2N=C(Cc12)C#N SMILES_CANONICAL CACTVS 3.341 53027 P32 CC(C)(C)NC[CH](O)COc1cccc2N=C(Cc12)C#N SMILES CACTVS 3.341 53027 P32 CQEFAUFOQSCRMZ-LBPRGKRZSA-N InChIKey InChI 1.03 53027 P32 InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1 InChI InChI 1.03 53027 P32 N#CC2=Nc1cccc(OCC(O)CNC(C)(C)C)c1C2 SMILES ACDLabs 10.04 53027 P32 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 4-[(2S)-3-(tert-butylamino)-2-hydroxy-propoxy]-3H-indole-2-carbonitrile 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53027 P32 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile 'SYSTEMATIC NAME' ACDLabs 10.04 53027 P32 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 O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 10.160 . 22.688 . 25.883 . 10.160 22.688 25.883 1 . 53027 P32 C10 C10 C10 C10 . C . . S 0 . . . 1 N N . . . . 9.426 . 21.987 . 24.916 . 9.426 21.987 24.916 2 . 53027 P32 N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 5.404 . 17.816 . 19.602 . 5.404 17.816 19.602 3 . 53027 P32 C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 8.623 . 22.922 . 23.982 . 8.623 22.922 23.982 4 . 53027 P32 N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 7.885 . 23.900 . 24.778 . 7.885 23.900 24.778 5 . 53027 P32 C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 6.907 . 24.660 . 23.974 . 6.907 24.660 23.974 6 . 53027 P32 C15 C15 C15 C15 . C . . N 0 . . . 1 N N . . . . 6.473 . 25.879 . 24.816 . 6.473 25.879 24.816 7 . 53027 P32 C13 C13 C13 C13 . C . . N 0 . . . 1 N N . . . . 5.669 . 23.773 . 23.656 . 5.669 23.773 23.656 8 . 53027 P32 C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 10.431 . 21.265 . 24.030 . 10.431 21.265 24.030 9 . 53027 P32 O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 9.785 . 20.061 . 23.666 . 9.785 20.061 23.666 10 . 53027 P32 C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 10.280 . 19.285 . 22.680 . 10.280 19.285 22.680 11 . 53027 P32 C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 11.634 . 19.006 . 22.628 . 11.634 19.006 22.628 12 . 53027 P32 C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 12.111 . 18.159 . 21.635 . 12.111 18.159 21.635 13 . 53027 P32 C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 11.247 . 17.587 . 20.699 . 11.247 17.587 20.699 14 . 53027 P32 C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 9.890 . 17.877 . 20.761 . 9.890 17.877 20.761 15 . 53027 P32 C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 9.413 . 18.730 . 21.753 . 9.413 18.730 21.753 16 . 53027 P32 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 8.842 . 17.501 . 20.036 . 8.842 17.501 20.036 17 . 53027 P32 C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 7.775 . 18.076 . 20.562 . 7.775 18.076 20.562 18 . 53027 P32 C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 8.100 . 18.848 . 21.606 . 8.100 18.848 21.606 19 . 53027 P32 C16 C16 C16 C16 . C . . N 0 . . . 1 N N . . . . 6.425 . 17.908 . 20.096 . 6.425 17.908 20.096 20 . 53027 P32 C14 C14 C14 C14 . C . . N 0 . . . 1 N N . . . . 7.560 . 25.183 . 22.668 . 7.560 25.183 22.668 21 . 53027 P32 H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 7.565 . 18.539 . 22.516 . 7.565 18.539 22.516 22 . 53027 P32 H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 7.824 . 19.895 . 21.415 . 7.824 19.895 21.415 23 . 53027 P32 H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 12.311 . 19.440 . 23.349 . 12.311 19.440 23.349 24 . 53027 P32 H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 13.167 . 17.940 . 21.586 . 13.167 17.940 21.586 25 . 53027 P32 H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 11.630 . 16.926 . 19.935 . 11.630 16.926 19.935 26 . 53027 P32 H9C1 H9C1 H9C1 1H9C . H . . N 0 . . . 0 N N . . . . 11.366 . 21.065 . 24.573 . 11.366 21.065 24.573 27 . 53027 P32 H9C2 H9C2 H9C2 2H9C . H . . N 0 . . . 0 N N . . . . 10.717 . 21.864 . 23.153 . 10.717 21.864 23.153 28 . 53027 P32 H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 8.724 . 21.322 . 25.440 . 8.724 21.322 25.440 29 . 53027 P32 HA HA HA HA . H . . N 0 . . . 1 N N . . . . 11.039 . 22.847 . 25.560 . 11.039 22.847 25.560 30 . 53027 P32 H111 H111 H111 1H11 . H . . N 0 . . . 0 N N . . . . 9.316 . 23.448 . 23.308 . 9.316 23.448 23.308 31 . 53027 P32 H112 H112 H112 2H11 . H . . N 0 . . . 0 N N . . . . 7.914 . 22.324 . 23.391 . 7.914 22.324 23.391 32 . 53027 P32 HB HB HB HB . H . . N 0 . . . 1 N N . . . . 7.392 . 23.414 . 25.500 . 7.392 23.414 25.500 33 . 53027 P32 H131 H131 H131 1H13 . H . . N 0 . . . 0 N N . . . . 5.119 . 23.564 . 24.585 . 5.119 23.564 24.585 34 . 53027 P32 H132 H132 H132 2H13 . H . . N 0 . . . 0 N N . . . . 5.010 . 24.302 . 22.951 . 5.010 24.302 22.951 35 . 53027 P32 H133 H133 H133 3H13 . H . . N 0 . . . 0 N N . . . . 6.002 . 22.826 . 23.206 . 6.003 22.826 23.206 36 . 53027 P32 H141 H141 H141 1H14 . H . . N 0 . . . 0 N N . . . . 6.787 . 25.307 . 21.895 . 6.787 25.307 21.895 37 . 53027 P32 H142 H142 H142 2H14 . H . . N 0 . . . 0 N N . . . . 8.043 . 26.152 . 22.862 . 8.043 26.152 22.862 38 . 53027 P32 H143 H143 H143 3H14 . H . . N 0 . . . 0 N N . . . . 8.313 . 24.461 . 22.320 . 8.313 24.461 22.320 39 . 53027 P32 H151 H151 H151 1H15 . H . . N 0 . . . 0 N N . . . . 6.370 . 25.580 . 25.869 . 6.370 25.580 25.869 40 . 53027 P32 H152 H152 H152 2H15 . H . . N 0 . . . 0 N N . . . . 7.232 . 26.671 . 24.733 . 7.232 26.671 24.733 41 . 53027 P32 H153 H153 H153 3H15 . H . . N 0 . . . 0 N N . . . . 5.508 . 26.255 . 24.446 . 5.508 26.255 24.446 42 . 53027 P32 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 . TRIP C16 N3 N N 1 . 53027 P32 2 . SING C16 C1 N N 2 . 53027 P32 3 . DOUB N1 C1 N N 3 . 53027 P32 4 . SING N1 C8 N N 4 . 53027 P32 5 . SING C1 C2 N N 5 . 53027 P32 6 . SING C2 C3 N N 6 . 53027 P32 7 . SING C3 C4 Y N 7 . 53027 P32 8 . DOUB C3 C8 Y N 8 . 53027 P32 9 . DOUB C4 C5 Y N 9 . 53027 P32 10 . SING C4 O1 N N 10 . 53027 P32 11 . SING C5 C6 Y N 11 . 53027 P32 12 . DOUB C6 C7 Y N 12 . 53027 P32 13 . SING C7 C8 Y N 13 . 53027 P32 14 . SING O1 C9 N N 14 . 53027 P32 15 . SING C9 C10 N N 15 . 53027 P32 16 . SING C10 O2 N N 16 . 53027 P32 17 . SING C10 C11 N N 17 . 53027 P32 18 . SING C11 N2 N N 18 . 53027 P32 19 . SING N2 C12 N N 19 . 53027 P32 20 . SING C12 C13 N N 20 . 53027 P32 21 . SING C12 C14 N N 21 . 53027 P32 22 . SING C12 C15 N N 22 . 53027 P32 23 . SING C2 H2 N N 23 . 53027 P32 24 . SING C2 H1 N N 24 . 53027 P32 25 . SING C5 H5 N N 25 . 53027 P32 26 . SING C6 H6 N N 26 . 53027 P32 27 . SING C7 H7 N N 27 . 53027 P32 28 . SING C9 H9C1 N N 28 . 53027 P32 29 . SING C9 H9C2 N N 29 . 53027 P32 30 . SING C10 H10 N N 30 . 53027 P32 31 . SING O2 HA N N 31 . 53027 P32 32 . SING C11 H111 N N 32 . 53027 P32 33 . SING C11 H112 N N 33 . 53027 P32 34 . SING N2 HB N N 34 . 53027 P32 35 . SING C13 H131 N N 35 . 53027 P32 36 . SING C13 H132 N N 36 . 53027 P32 37 . SING C13 H133 N N 37 . 53027 P32 38 . SING C14 H141 N N 38 . 53027 P32 39 . SING C14 H142 N N 39 . 53027 P32 40 . SING C14 H143 N N 40 . 53027 P32 41 . SING C15 H151 N N 41 . 53027 P32 42 . SING C15 H152 N N 42 . 53027 P32 43 . SING C15 H153 N N 43 . 53027 P32 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53027 _Sample.ID 1 _Sample.Name 15N-Tyr-YY-B1AR-cyanopindolol _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Turkey B1AR' [U-15N]-Tyr . . 1 $entity_1 . . 130 . . uM . . . . 53027 1 2 Cyanopindolol 'natural abundance' . . 2 $entity_P32 . . 1 . . mM . . . . 53027 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 53027 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53027 1 5 n-Decyl-b-D-maltoside 'natural abundance' . . . . . . 65 . . mM . . . . 53027 1 6 ascorbate 'natural abundance' . . . . . . 20 . . mM . . . . 53027 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 53027 1 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 53027 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53027 _Sample.ID 2 _Sample.Name 15N-Val-YY-B1AR-cyanopindolol _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Turkey B1AR' [U-15N]-Val . . 1 $entity_1 . . 140 . . uM . . . . 53027 2 2 Cyanopindolol 'natural abundance' . . 2 $entity_P32 . . 1 . . mM . . . . 53027 2 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 53027 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53027 2 5 n-Decyl-b-D-maltoside 'natural abundance' . . . . . . 65 . . mM . . . . 53027 2 6 ascorbate 'natural abundance' . . . . . . 20 . . mM . . . . 53027 2 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 53027 2 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 53027 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53027 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions 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 pH 7.5 . pH 53027 1 pressure 1 . atm 53027 1 temperature 304 . K 53027 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53027 _Software.ID 1 _Software.Type . _Software.Name NMRDraw _Software.Version 11.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53027 1 'peak picking' . 53027 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53027 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53027 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53027 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name nmr900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 53027 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53027 1 2 '2D 1H-15N TROSY' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53027 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N TROSY' 3_YY-B1AR-cya_15N-Tyr.zip . 'NMR experiment directory' . 'For more details, please refer to the README file.' 53027 1 2 '2D 1H-15N TROSY' 3_YY-B1AR-cya_15N-Val.zip . 'NMR experiment directory' . 'For more details, please refer to the README file.' 53027 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 53027 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 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 H 1 water protons . . . . ppm 4.750 internal direct 1 . . . . . 53027 1 N 15 na nitrogen . . . . ppm 116.03957 external direct 1 . . . . . 53027 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 53027 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assignments for YY-B1AR-cyanopindolol active conformation' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 53027 1 2 '2D 1H-15N TROSY' . . . 53027 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 . . 53027 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 275 275 TYR H H 1 7.615 . . . . . . . . 333 TYR H . 53027 1 2 . 1 . 1 275 275 TYR N N 15 123.122 . . . . . . . . 333 TYR N . 53027 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 53027 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Assignments for YY-B1AR-cyanopindolol preactive conformation' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 53027 2 2 '2D 1H-15N TROSY' . . . 53027 2 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 . . 53027 2 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 . 1 275 275 TYR H H 1 7.256 . . . . . . . . 333 TYR H . 53027 2 2 . 2 . 1 275 275 TYR N N 15 123.28 . . . . . . . . 333 TYR N . 53027 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 53027 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Assignments for YY-B1AR-cyanopindolol inactive conformation' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 53027 3 2 '2D 1H-15N TROSY' . . . 53027 3 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 . . 53027 3 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 . 3 . 1 21 21 VAL H H 1 8.123 . . . . . . . . 51 VAL H . 53027 3 2 . 3 . 1 21 21 VAL N N 15 119.895 . . . . . . . . 51 VAL N . 53027 3 3 . 3 . 1 22 22 VAL H H 1 8.088 . . . . . . . . 52 VAL H . 53027 3 4 . 3 . 1 22 22 VAL N N 15 119.397 . . . . . . . . 52 VAL N . 53027 3 5 . 3 . 1 26 26 VAL H H 1 8.933 . . . . . . . . 56 VAL H . 53027 3 6 . 3 . 1 26 26 VAL N N 15 119.645 . . . . . . . . 56 VAL N . 53027 3 7 . 3 . 1 30 30 VAL H H 1 8.602 . . . . . . . . 60 VAL H . 53027 3 8 . 3 . 1 30 30 VAL N N 15 121.106 . . . . . . . . 60 VAL N . 53027 3 9 . 3 . 1 32 32 VAL H H 1 7.738 . . . . . . . . 62 VAL H . 53027 3 10 . 3 . 1 32 32 VAL N N 15 118.665 . . . . . . . . 62 VAL N . 53027 3 11 . 3 . 1 59 59 VAL H H 1 8.21 . . . . . . . . 89 VAL H . 53027 3 12 . 3 . 1 59 59 VAL N N 15 119.463 . . . . . . . . 89 VAL N . 53027 3 13 . 3 . 1 60 60 VAL H H 1 7.837 . . . . . . . . 90 VAL H . 53027 3 14 . 3 . 1 60 60 VAL N N 15 122.371 . . . . . . . . 90 VAL N . 53027 3 15 . 3 . 1 64 64 VAL H H 1 7.549 . . . . . . . . 94 VAL H . 53027 3 16 . 3 . 1 64 64 VAL N N 15 118.499 . . . . . . . . 94 VAL N . 53027 3 17 . 3 . 1 65 65 VAL H H 1 9.385 . . . . . . . . 95 VAL H . 53027 3 18 . 3 . 1 65 65 VAL N N 15 121.224 . . . . . . . . 95 VAL N . 53027 3 19 . 3 . 1 72 72 VAL H H 1 7.954 . . . . . . . . 102 VAL H . 53027 3 20 . 3 . 1 72 72 VAL N N 15 119.929 . . . . . . . . 102 VAL N . 53027 3 21 . 3 . 1 73 73 VAL H H 1 8.232 . . . . . . . . 103 VAL H . 53027 3 22 . 3 . 1 73 73 VAL N N 15 115.936 . . . . . . . . 103 VAL N . 53027 3 23 . 3 . 1 92 92 VAL H H 1 7.508 . . . . . . . . 122 VAL H . 53027 3 24 . 3 . 1 92 92 VAL N N 15 118.512 . . . . . . . . 122 VAL N . 53027 3 25 . 3 . 1 95 95 VAL H H 1 7.456 . . . . . . . . 125 VAL H . 53027 3 26 . 3 . 1 95 95 VAL N N 15 121.326 . . . . . . . . 125 VAL N . 53027 3 27 . 3 . 1 99 99 VAL H H 1 7.927 . . . . . . . . 129 VAL H . 53027 3 28 . 3 . 1 99 99 VAL N N 15 121.676 . . . . . . . . 129 VAL N . 53027 3 29 . 3 . 1 104 104 VAL H H 1 7.789 . . . . . . . . 134 VAL H . 53027 3 30 . 3 . 1 104 104 VAL N N 15 119.164 . . . . . . . . 134 VAL N . 53027 3 31 . 3 . 1 110 110 TYR H H 1 8.572 . . . . . . . . 140 TYR H . 53027 3 32 . 3 . 1 110 110 TYR N N 15 121.496 . . . . . . . . 140 TYR N . 53027 3 33 . 3 . 1 119 119 TYR H H 1 8.457 . . . . . . . . 149 TYR H . 53027 3 34 . 3 . 1 119 119 TYR N N 15 121.197 . . . . . . . . 149 TYR N . 53027 3 35 . 3 . 1 130 130 VAL H H 1 7.741 . . . . . . . . 160 VAL H . 53027 3 36 . 3 . 1 130 130 VAL N N 15 120.509 . . . . . . . . 160 VAL N . 53027 3 37 . 3 . 1 135 135 VAL H H 1 8.513 . . . . . . . . 165 VAL H . 53027 3 38 . 3 . 1 135 135 VAL N N 15 122.415 . . . . . . . . 165 VAL N . 53027 3 39 . 3 . 1 142 142 VAL H H 1 8.284 . . . . . . . . 172 VAL H . 53027 3 40 . 3 . 1 142 142 VAL N N 15 108.35 . . . . . . . . 172 VAL N . 53027 3 41 . 3 . 1 163 163 TYR H H 1 8.052 . . . . . . . . 193 TYR H . 53027 3 42 . 3 . 1 163 163 TYR N N 15 119.922 . . . . . . . . 193 TYR N . 53027 3 43 . 3 . 1 172 172 VAL H H 1 7.89 . . . . . . . . 202 VAL H . 53027 3 44 . 3 . 1 172 172 VAL N N 15 125.718 . . . . . . . . 202 VAL N . 53027 3 45 . 3 . 1 177 177 TYR H H 1 9.385 . . . . . . . . 207 TYR H . 53027 3 46 . 3 . 1 177 177 TYR N N 15 117.913 . . . . . . . . 207 TYR N . 53027 3 47 . 3 . 1 187 187 TYR H H 1 8.223 . . . . . . . . 217 TYR H . 53027 3 48 . 3 . 1 187 187 TYR N N 15 115.688 . . . . . . . . 217 TYR N . 53027 3 49 . 3 . 1 196 196 VAL H H 1 8.997 . . . . . . . . 226 VAL H . 53027 3 50 . 3 . 1 196 196 VAL N N 15 118.196 . . . . . . . . 226 VAL N . 53027 3 51 . 3 . 1 197 197 TYR H H 1 9.04 . . . . . . . . 227 TYR H . 53027 3 52 . 3 . 1 197 197 TYR N N 15 122.262 . . . . . . . . 227 TYR N . 53027 3 53 . 3 . 1 200 200 VAL H H 1 8.45 . . . . . . . . 230 VAL H . 53027 3 54 . 3 . 1 200 200 VAL N N 15 121.714 . . . . . . . . 230 VAL N . 53027 3 55 . 3 . 1 201 201 TYR H H 1 8.57 . . . . . . . . 231 TYR H . 53027 3 56 . 3 . 1 201 201 TYR N N 15 119.935 . . . . . . . . 231 TYR N . 53027 3 57 . 3 . 1 222 222 VAL H H 1 7.942 . . . . . . . . 280 VAL H . 53027 3 58 . 3 . 1 222 222 VAL N N 15 119.33 . . . . . . . . 280 VAL N . 53027 3 59 . 3 . 1 240 240 VAL H H 1 9.168 . . . . . . . . 298 VAL H . 53027 3 60 . 3 . 1 240 240 VAL N N 15 122.51 . . . . . . . . 298 VAL N . 53027 3 61 . 3 . 1 251 251 VAL H H 1 8.257 . . . . . . . . 309 VAL H . 53027 3 62 . 3 . 1 251 251 VAL N N 15 118.765 . . . . . . . . 309 VAL N . 53027 3 63 . 3 . 1 254 254 VAL H H 1 8.163 . . . . . . . . 312 VAL H . 53027 3 64 . 3 . 1 254 254 VAL N N 15 121.697 . . . . . . . . 312 VAL N . 53027 3 65 . 3 . 1 256 256 VAL H H 1 7.258 . . . . . . . . 314 VAL H . 53027 3 66 . 3 . 1 256 256 VAL N N 15 115.185 . . . . . . . . 314 VAL N . 53027 3 67 . 3 . 1 262 262 VAL H H 1 8.639 . . . . . . . . 320 VAL H . 53027 3 68 . 3 . 1 262 262 VAL N N 15 118.682 . . . . . . . . 320 VAL N . 53027 3 69 . 3 . 1 268 268 VAL H H 1 8.205 . . . . . . . . 326 VAL H . 53027 3 70 . 3 . 1 268 268 VAL N N 15 118.226 . . . . . . . . 326 VAL N . 53027 3 71 . 3 . 1 285 285 TYR H H 1 8.445 . . . . . . . . 343 TYR H . 53027 3 72 . 3 . 1 285 285 TYR N N 15 117.813 . . . . . . . . 343 TYR N . 53027 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 53027 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 'Peak table for YY-B1AR-cyanopindolol active conformation' _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N TROSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details 'Peak table compiled from spectra acquired with 15N-tyrosine- and 15N-valine-labeled YY-B1AR-cyanopindolol.' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %+e %+e %+e %.5f %d %s %4d %4d NULLVALUE -666 NULLSTRING * 12 62.841 520.502 0.708 5.620 123.122 7.615 11231.795 6855.188 4.860 13.251 47.459 77.769 60 66 512 530 +1.946490e+07 +5.833779e+05 +1.347372e+09 0.00000 1 333a 12 1 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . 1H 1 NH . 'not observed' 12019.2307692308 Hz . . . . . . 53027 1 2 . . 15N 15 NH . 'not observed' 2500 Hz . . . . . . 53027 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 53027 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 53027 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name 'Peak table for YY-B1AR-cyanopindolol preactive conformation' _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N TROSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details 'Peak table compiled from spectra acquired with 15N-tyrosine- and 15N-valine-labeled YY-B1AR-cyanopindolol.' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %+e %+e %+e %.5f %d %s %4d %4d NULLVALUE -666 NULLSTRING * 13 61.365 575.675 2.567 5.620 123.280 7.256 11246.211 6531.391 4.887 16.058 47.722 94.241 59 64 565 584 +7.640693e+06 +5.873678e+05 +5.389558e+08 0.00000 1 333p 13 1 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . 1H 1 NH . 'not observed' 12019.2307692308 Hz . . . . . . 53027 2 2 . . 15N 15 NH . 'not observed' 2500 Hz . . . . . . 53027 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 53027 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 53027 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name 'Peak table for YY-B1AR-cyanopindolol inactive conformation' _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-15N TROSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details 'Peak table compiled from spectra acquired with 15N-tyrosine- and 15N-valine-labeled YY-B1AR-cyanopindolol.' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %+e %+e %+e %.5f %d %s %4d %4d NULLVALUE -666 NULLSTRING * 1 80.528 249.047 3.077 5.620 121.224 9.385 11058.626 8448.294 4.366 16.436 42.641 96.457 79 82 241 256 +2.853656e+06 +2.807940e+05 +1.366677e+08 0.00000 1 95 1 1 2 68.513 282.334 2.124 5.620 122.510 9.168 11175.957 8252.938 4.408 13.201 43.044 77.475 66 71 275 290 +4.320254e+06 +2.814878e+05 +2.376742e+08 0.00000 1 298 2 1 3 108.813 308.536 1.351 5.620 118.196 8.997 10782.402 8099.165 4.787 13.922 46.752 81.702 106 111 299 317 +4.876477e+06 +2.757004e+05 +3.278118e+08 0.00000 1 226 3 1 4 95.270 318.348 1.436 5.620 119.645 8.933 10914.663 8041.579 4.455 13.877 43.505 81.443 93 98 310 327 +4.557849e+06 +2.766382e+05 +2.803809e+08 0.00000 1 56 4 1 5 104.268 363.456 0.559 3.932 118.682 8.639 10826.789 7776.854 4.694 12.470 45.838 73.183 101 107 354 372 +1.299986e+07 +2.768211e+05 +8.355068e+08 0.00000 1 320 5 1 6 81.627 369.187 1.489 5.620 121.106 8.602 11047.895 7743.221 4.801 12.908 46.880 75.753 79 85 361 378 +6.084327e+06 +2.777305e+05 +3.963214e+08 0.00000 1 60 6 1 7 69.396 382.779 3.142 5.620 122.415 8.513 11167.336 7663.448 5.221 14.691 50.986 86.218 67 72 375 390 +3.544443e+06 +2.775844e+05 +2.309967e+08 0.00000 1 165 7 2 8 75.945 392.405 1.371 5.620 121.714 8.450 11103.385 7606.960 4.815 15.015 47.020 88.117 73 78 384 403 +4.150119e+06 +2.747101e+05 +3.000907e+08 0.00000 1 230 7 2 9 200.783 417.863 1.361 5.409 108.350 8.284 9884.259 7457.553 5.184 12.879 50.628 75.584 198 204 409 427 +5.937355e+06 +2.752913e+05 +4.193064e+08 0.00000 1 172 8 1 10 129.919 425.955 0.798 4.815 115.936 8.232 10576.292 7410.061 4.787 14.010 46.752 82.219 127 133 416 436 +7.170859e+06 +2.744119e+05 +5.206030e+08 0.00000 1 103 9 1 11 108.528 430.040 2.371 4.561 118.226 8.205 10785.188 7386.088 5.979 13.275 58.392 77.907 105 112 421 439 +6.944450e+06 +2.777398e+05 +6.181292e+08 0.00000 1 326 10 3 13 76.107 436.460 0.862 5.620 121.697 8.163 11101.797 7348.408 4.521 13.715 44.149 80.488 73 79 427 446 +6.106167e+06 +2.751943e+05 +4.160068e+08 0.00000 1 312 11 1 16 76.305 472.652 2.729 5.620 121.676 7.927 11099.862 7136.005 5.043 13.242 49.251 77.712 74 78 466 479 +3.271194e+06 +2.766869e+05 +1.623284e+08 0.00000 1 129 13 1 17 38.545 478.372 1.548 5.620 125.718 7.890 11468.620 7102.435 4.788 12.104 46.758 71.034 36 41 470 486 +6.672316e+06 +2.798412e+05 +3.835554e+08 0.00000 1 202 14 1 18 69.810 486.509 1.477 5.620 122.371 7.837 11163.297 7054.681 5.075 13.004 49.560 76.316 67 73 478 495 +5.047841e+06 +2.758134e+05 +3.444136e+08 0.00000 1 90 15 1 20 87.203 501.181 2.386 5.620 120.509 7.741 10993.438 6968.577 4.836 13.691 47.223 80.351 85 89 495 507 +2.882958e+06 +2.752999e+05 +1.362408e+08 0.00000 1 160 16 1 21 105.862 536.960 0.953 4.715 118.512 7.508 10811.229 6758.597 5.242 14.364 51.193 84.297 102 109 527 547 +7.689226e+06 +2.746360e+05 +6.519925e+08 0.00000 1 122 17 2 22 79.571 544.989 1.307 4.071 121.326 7.456 11067.976 6711.476 4.689 12.811 45.790 75.186 77 82 536 554 +7.248302e+06 +2.789766e+05 +4.452020e+08 0.00000 1 125 18 1 23 136.940 575.345 0.783 5.317 115.185 7.258 10507.727 6533.328 4.887 12.148 47.728 71.293 134 140 567 584 +7.508950e+06 +2.748178e+05 +4.791903e+08 0.00000 1 314 19 1 24 105.982 530.687 1.477 5.620 118.499 7.549 10810.056 6795.413 4.836 13.691 47.227 80.349 102 109 521 540 +5.322220e+06 +3.678010e+05 +0.000000e+00 0.00000 1 94 17 2 25 104.429 501.729 1.477 5.620 118.665 7.738 10825.222 6965.359 4.836 13.691 47.227 80.349 100 107 492 511 +4.891543e+06 +3.678010e+05 +0.000000e+00 0.00000 1 62 20 3 26 99.770 493.886 1.477 5.620 119.164 7.789 10870.719 7011.386 4.836 13.691 47.227 80.349 96 103 484 503 +5.381181e+06 +3.678010e+05 +0.000000e+00 0.00000 1 134 20 3 28 98.217 470.358 1.477 5.620 119.330 7.942 10885.885 7149.468 4.836 13.691 47.227 80.349 94 101 460 479 +1.252831e+07 +3.678010e+05 +0.000000e+00 0.00000 1 280 21 2 29 92.626 468.548 1.477 5.620 119.929 7.954 10940.481 7160.090 4.836 13.691 47.227 80.349 89 96 459 478 +8.097794e+06 +3.678010e+05 +0.000000e+00 0.00000 1 102 21 2 30 97.596 448.036 1.477 5.620 119.397 8.088 10891.951 7280.469 4.836 13.691 47.227 80.349 94 101 438 457 +5.569858e+06 +3.678010e+05 +0.000000e+00 0.00000 1 52 22 2 31 92.937 442.607 1.477 5.620 119.895 8.123 10937.448 7312.333 4.836 13.691 47.227 80.349 89 96 433 452 +5.891486e+06 +3.678010e+05 +0.000000e+00 0.00000 1 51 22 2 32 96.974 429.335 1.477 5.620 119.463 8.210 10898.018 7390.226 4.836 13.691 47.227 80.349 93 100 419 438 +4.611902e+06 +3.678010e+05 +0.000000e+00 0.00000 1 89 23 2 33 103.497 422.095 1.477 5.620 118.765 8.257 10834.320 7432.712 4.836 13.691 47.227 80.349 99 106 412 431 +4.497152e+06 +3.678010e+05 +0.000000e+00 0.00000 1 309 23 2 34 111.503 248.999 1.246 3.469 117.913 9.385 10756.581 8448.570 4.935 13.387 48.196 78.563 109 115 239 259 +1.978502e+07 +5.924902e+05 +1.405211e+09 0.00000 1 207 1 1 35 70.872 301.968 1.381 5.620 122.262 9.040 11153.374 8137.708 4.742 14.718 46.305 86.377 68 74 293 312 +9.065918e+06 +5.812771e+05 +6.627517e+08 0.00000 1 227 2 1 36 92.610 374.092 1.812 5.620 119.935 8.570 10941.086 7714.433 4.514 13.463 44.085 79.013 90 95 365 383 +9.620012e+06 +5.893445e+05 +5.978114e+08 0.00000 1 231 4 1 37 112.435 393.193 1.289 5.304 117.813 8.445 10747.478 7602.335 4.848 13.972 47.339 81.996 109 115 383 403 +1.679928e+07 +5.902272e+05 +1.238005e+09 0.00000 1 343 6 2 38 132.283 427.298 1.325 5.620 115.688 8.223 10553.654 7402.178 4.908 14.402 47.930 84.519 129 135 417 437 +1.296913e+07 +5.848061e+05 +9.804434e+08 0.00000 1 217 8 1 39 92.731 453.542 0.693 5.620 119.922 8.052 10939.908 7248.157 4.841 14.476 47.272 84.956 90 96 444 464 +2.360300e+07 +5.851888e+05 +1.784262e+09 0.00000 1 193 10 1 40 80.823 391.327 1.325 5.620 121.197 8.457 11056.188 7613.281 4.841 13.852 47.275 81.294 77 84 381 401 +2.021005e+07 +7.784410e+05 +0.000000e+00 0.00000 1 149 14 1 41 78.028 373.832 1.325 5.620 121.496 8.572 11083.487 7715.957 4.841 13.852 47.275 81.294 74 81 363 383 +3.473863e+07 +7.784410e+05 +0.000000e+00 0.00000 1 140 15 1 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . 1H 1 NH . 'not observed' 12019.2307692308 Hz . . . . . . 53027 3 2 . . 15N 15 NH . 'not observed' 2500 Hz . . . . . . 53027 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 53027 3 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types_1 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_1 _Other_data_type_list.Entry_ID 53027 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'GPCR residue numbering table' _Other_data_type_list.Definition 'residue numbering table' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'This residue table provides both Ballesteros-Weinstein and sequence numbering for the YY-b1AR construct.' _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; M31 G32 A33 E34 L35 L36 S37 Q38 Q39 W40 E41 A42 G43 M44 S45 L46 L47 M48 A49 L50 V51 V52 L53 L54 I55 V56 A57 G58 N59 V60 L61 V62 I63 A64 A65 I66 G67 S68 T69 Q70 R71 L72 Q73 T74 L75 T76 N77 L78 F79 I80 T81 S82 L83 A84 C85 A86 D87 L88 V89 V90 G91 L92 L93 V94 V95 P96 F97 G98 A99 T100 L101 V102 V103 R104 G105 T106 W107 L108 W109 G110 S111 F112 L113 C114 E115 L116 W117 T118 S119 L120 D121 V122 L123 C124 V125 T126 A127 S128 V129 E130 T131 L132 C133 V134 I135 A136 I137 D138 R139 Y140 L141 A142 I143 T144 S145 P146 F147 R148 Y149 Q150 S151 L152 M153 T154 R155 A156 R157 A158 K159 V160 I161 I162 C163 T164 V165 W166 A167 I168 S169 A170 L171 V172 S173 F174 L175 P176 I177 M178 M179 H180 W181 W182 R183 D184 E185 D186 P187 Q188 A189 L190 K191 C192 Y193 Q194 D195 P196 G197 C198 C199 C200 F201 V202 T203 N204 R205 A206 Y207 A208 I209 A210 S211 S212 I213 I214 S215 F216 Y217 I218 P219 L220 L221 I222 M223 I224 F225 V226 Y227 L228 R229 V230 Y231 R232 E233 A234 K235 E236 Q237 I238 R239 K240 I241 D242 R243 A244 S245 K246 R275 K276 T277 S278 R279 V280 M281 L282 M283 R284 E285 H286 K287 A288 L289 K290 T291 L292 G293 I294 I295 M296 G297 V298 F299 T300 L301 C302 W303 L304 P305 F306 F307 L308 V309 N310 I311 V312 N313 V314 F315 N316 R317 D318 L319 V320 P321 K322 W323 L324 F325 V326 A327 F328 N329 W330 L331 G332 Y333 A334 N335 S336 A337 M338 N339 P340 I341 I342 Y343 C344 R345 S346 P347 D348 F349 R350 K351 A352 F353 K354 R355 L356 L357 A358 F359 P360 R361 K362 A363 D364 R365 R366 L367 H368 H369 H370 H371 H372 H373 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 1 '2D 1H-15N TROSY' . . . 53027 1 2 '2D 1H-15N TROSY' . . . 53027 1 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $software_1 . . 53027 1 2 $software_2 . . 53027 1 stop_ save_