data_52782 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52782 _Entry.Title ; YYI-b1AR in complex with carvedilol ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-12-23 _Entry.Accession_date 2024-12-23 _Entry.Last_release_date 2024-12-23 _Entry.Original_release_date 2024-12-23 _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 Feng-Jie Wu . . . 0000-0003-4734-4321 52782 2 Stephan Grzesiek . . . 0000-0003-1998-4225 52782 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 52782 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 75 52782 '1H chemical shifts' 75 52782 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 . . 2025-10-04 . original BMRB . 52782 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52761 'YY-b1AR in complex with isoprenaline' 52782 BMRB 52765 'YY-b1AR in complex with carvedilol' 52782 BMRB 52773 'YY-b1AR in complex with isoprenaline and Nanobody80' 52782 BMRB 52774 'YY-b1AR in complex with carvedilol and nanobody60' 52782 BMRB 52775 'YY-b1AR in complex with isoprenaline and DOTA-Tm tagged Nanobody80' 52782 BMRB 52776 'YY-b1AR in complex with carvedilol and DOTA-Tm tagged nanobody60-Q39C' 52782 BMRB 52779 'YY-b1AR in complex with isoprenaline and DOTA-Tm tagged Nanobody80-Q39C' 52782 BMRB 52780 'YY-b1AR in complex with carvedilol and DOTA-Tm tagged nanobody60-D107C' 52782 BMRB 52781 'YYI-b1AR in complex with isoprenaline' 52782 BMRB 52783 'YYI-b1AR in complex with isoprenaline and Nanobody80' 52782 BMRB 52784 'YYI-b1AR in complex with isoprenaline and DOTA-Tm tagged Nanobody80-T57C' 52782 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52782 _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 ; Activation dynamics traced through a G protein coupled receptor by 81 1H-15N NMR probes ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev Science _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 Feng-Jie Wu . . . . 52782 1 2 Pascal Rieder . S. . . 52782 1 3 Layara Abiko . A. . . 52782 1 4 Anne Grahl . . . . 52782 1 5 Daniel Haussinger . . . . 52782 1 6 Stephan Grzesiek . . . . 52782 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'GPCR, b1-adrenergic receptor, allostery, microswitch, rigid and loose coupling, pseudocontact shift, DOTA' 52782 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52782 _Assembly.ID 1 _Assembly.Name 'YYI-b1AR in complex with carvedilol' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 yes _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 YYI-b1AR 1 $entity_1 . . yes native yes yes . . . 52782 1 2 carvedilol 2 $entity_CVD . . no native yes yes . . . 52782 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52782 _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 SFLCELWTSLDVLCVTASIE TLCVIAIDRYLAITSPFRYQ SLMTRARAKVIICTVWAISA LVSFLPIMMHWWRDEDPQAL KCYQDPGCCEFVTNRAYAIA SSIISFYIPLLIMIFVYLRV YREAKEQIRKIDRASKRKTS RVMLMREHKALKTLGIIMGV FTLCWLPFFLVNIVNVFNRD LVPKWLFVAFNWLGYANSAM NPIIYCRSPDFRKAFKRLLA FPRKADRRLHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 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_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 . 52782 1 2 32 GLY . 52782 1 3 33 ALA . 52782 1 4 34 GLU . 52782 1 5 35 LEU . 52782 1 6 36 LEU . 52782 1 7 37 SER . 52782 1 8 38 GLN . 52782 1 9 39 GLN . 52782 1 10 40 TRP . 52782 1 11 41 GLU . 52782 1 12 42 ALA . 52782 1 13 43 GLY . 52782 1 14 44 MET . 52782 1 15 45 SER . 52782 1 16 46 LEU . 52782 1 17 47 LEU . 52782 1 18 48 MET . 52782 1 19 49 ALA . 52782 1 20 50 LEU . 52782 1 21 51 VAL . 52782 1 22 52 VAL . 52782 1 23 53 LEU . 52782 1 24 54 LEU . 52782 1 25 55 ILE . 52782 1 26 56 VAL . 52782 1 27 57 ALA . 52782 1 28 58 GLY . 52782 1 29 59 ASN . 52782 1 30 60 VAL . 52782 1 31 61 LEU . 52782 1 32 62 VAL . 52782 1 33 63 ILE . 52782 1 34 64 ALA . 52782 1 35 65 ALA . 52782 1 36 66 ILE . 52782 1 37 67 GLY . 52782 1 38 68 SER . 52782 1 39 69 THR . 52782 1 40 70 GLN . 52782 1 41 71 ARG . 52782 1 42 72 LEU . 52782 1 43 73 GLN . 52782 1 44 74 THR . 52782 1 45 75 LEU . 52782 1 46 76 THR . 52782 1 47 77 ASN . 52782 1 48 78 LEU . 52782 1 49 79 PHE . 52782 1 50 80 ILE . 52782 1 51 81 THR . 52782 1 52 82 SER . 52782 1 53 83 LEU . 52782 1 54 84 ALA . 52782 1 55 85 CYS . 52782 1 56 86 ALA . 52782 1 57 87 ASP . 52782 1 58 88 LEU . 52782 1 59 89 VAL . 52782 1 60 90 VAL . 52782 1 61 91 GLY . 52782 1 62 92 LEU . 52782 1 63 93 LEU . 52782 1 64 94 VAL . 52782 1 65 95 VAL . 52782 1 66 96 PRO . 52782 1 67 97 PHE . 52782 1 68 98 GLY . 52782 1 69 99 ALA . 52782 1 70 100 THR . 52782 1 71 101 LEU . 52782 1 72 102 VAL . 52782 1 73 103 VAL . 52782 1 74 104 ARG . 52782 1 75 105 GLY . 52782 1 76 106 THR . 52782 1 77 107 TRP . 52782 1 78 108 LEU . 52782 1 79 109 TRP . 52782 1 80 110 GLY . 52782 1 81 111 SER . 52782 1 82 112 PHE . 52782 1 83 113 LEU . 52782 1 84 114 CYS . 52782 1 85 115 GLU . 52782 1 86 116 LEU . 52782 1 87 117 TRP . 52782 1 88 118 THR . 52782 1 89 119 SER . 52782 1 90 120 LEU . 52782 1 91 121 ASP . 52782 1 92 122 VAL . 52782 1 93 123 LEU . 52782 1 94 124 CYS . 52782 1 95 125 VAL . 52782 1 96 126 THR . 52782 1 97 127 ALA . 52782 1 98 128 SER . 52782 1 99 129 ILE . 52782 1 100 130 GLU . 52782 1 101 131 THR . 52782 1 102 132 LEU . 52782 1 103 133 CYS . 52782 1 104 134 VAL . 52782 1 105 135 ILE . 52782 1 106 136 ALA . 52782 1 107 137 ILE . 52782 1 108 138 ASP . 52782 1 109 139 ARG . 52782 1 110 140 TYR . 52782 1 111 141 LEU . 52782 1 112 142 ALA . 52782 1 113 143 ILE . 52782 1 114 144 THR . 52782 1 115 145 SER . 52782 1 116 146 PRO . 52782 1 117 147 PHE . 52782 1 118 148 ARG . 52782 1 119 149 TYR . 52782 1 120 150 GLN . 52782 1 121 151 SER . 52782 1 122 152 LEU . 52782 1 123 153 MET . 52782 1 124 154 THR . 52782 1 125 155 ARG . 52782 1 126 156 ALA . 52782 1 127 157 ARG . 52782 1 128 158 ALA . 52782 1 129 159 LYS . 52782 1 130 160 VAL . 52782 1 131 161 ILE . 52782 1 132 162 ILE . 52782 1 133 163 CYS . 52782 1 134 164 THR . 52782 1 135 165 VAL . 52782 1 136 166 TRP . 52782 1 137 167 ALA . 52782 1 138 168 ILE . 52782 1 139 169 SER . 52782 1 140 170 ALA . 52782 1 141 171 LEU . 52782 1 142 172 VAL . 52782 1 143 173 SER . 52782 1 144 174 PHE . 52782 1 145 175 LEU . 52782 1 146 176 PRO . 52782 1 147 177 ILE . 52782 1 148 178 MET . 52782 1 149 179 MET . 52782 1 150 180 HIS . 52782 1 151 181 TRP . 52782 1 152 182 TRP . 52782 1 153 183 ARG . 52782 1 154 184 ASP . 52782 1 155 185 GLU . 52782 1 156 186 ASP . 52782 1 157 187 PRO . 52782 1 158 188 GLN . 52782 1 159 189 ALA . 52782 1 160 190 LEU . 52782 1 161 191 LYS . 52782 1 162 192 CYS . 52782 1 163 193 TYR . 52782 1 164 194 GLN . 52782 1 165 195 ASP . 52782 1 166 196 PRO . 52782 1 167 197 GLY . 52782 1 168 198 CYS . 52782 1 169 199 CYS . 52782 1 170 200 GLU . 52782 1 171 201 PHE . 52782 1 172 202 VAL . 52782 1 173 203 THR . 52782 1 174 204 ASN . 52782 1 175 205 ARG . 52782 1 176 206 ALA . 52782 1 177 207 TYR . 52782 1 178 208 ALA . 52782 1 179 209 ILE . 52782 1 180 210 ALA . 52782 1 181 211 SER . 52782 1 182 212 SER . 52782 1 183 213 ILE . 52782 1 184 214 ILE . 52782 1 185 215 SER . 52782 1 186 216 PHE . 52782 1 187 217 TYR . 52782 1 188 218 ILE . 52782 1 189 219 PRO . 52782 1 190 220 LEU . 52782 1 191 221 LEU . 52782 1 192 222 ILE . 52782 1 193 223 MET . 52782 1 194 224 ILE . 52782 1 195 225 PHE . 52782 1 196 226 VAL . 52782 1 197 227 TYR . 52782 1 198 228 LEU . 52782 1 199 229 ARG . 52782 1 200 230 VAL . 52782 1 201 231 TYR . 52782 1 202 232 ARG . 52782 1 203 233 GLU . 52782 1 204 234 ALA . 52782 1 205 235 LYS . 52782 1 206 236 GLU . 52782 1 207 237 GLN . 52782 1 208 238 ILE . 52782 1 209 239 ARG . 52782 1 210 240 LYS . 52782 1 211 241 ILE . 52782 1 212 242 ASP . 52782 1 213 243 ARG . 52782 1 214 272 ALA . 52782 1 215 273 SER . 52782 1 216 274 LYS . 52782 1 217 275 ARG . 52782 1 218 276 LYS . 52782 1 219 277 THR . 52782 1 220 278 SER . 52782 1 221 279 ARG . 52782 1 222 280 VAL . 52782 1 223 281 MET . 52782 1 224 282 LEU . 52782 1 225 283 MET . 52782 1 226 284 ARG . 52782 1 227 285 GLU . 52782 1 228 286 HIS . 52782 1 229 287 LYS . 52782 1 230 288 ALA . 52782 1 231 289 LEU . 52782 1 232 290 LYS . 52782 1 233 291 THR . 52782 1 234 292 LEU . 52782 1 235 293 GLY . 52782 1 236 294 ILE . 52782 1 237 295 ILE . 52782 1 238 296 MET . 52782 1 239 297 GLY . 52782 1 240 298 VAL . 52782 1 241 299 PHE . 52782 1 242 300 THR . 52782 1 243 301 LEU . 52782 1 244 302 CYS . 52782 1 245 303 TRP . 52782 1 246 304 LEU . 52782 1 247 305 PRO . 52782 1 248 306 PHE . 52782 1 249 307 PHE . 52782 1 250 308 LEU . 52782 1 251 309 VAL . 52782 1 252 310 ASN . 52782 1 253 311 ILE . 52782 1 254 312 VAL . 52782 1 255 313 ASN . 52782 1 256 314 VAL . 52782 1 257 315 PHE . 52782 1 258 316 ASN . 52782 1 259 317 ARG . 52782 1 260 318 ASP . 52782 1 261 319 LEU . 52782 1 262 320 VAL . 52782 1 263 321 PRO . 52782 1 264 322 LYS . 52782 1 265 323 TRP . 52782 1 266 324 LEU . 52782 1 267 325 PHE . 52782 1 268 326 VAL . 52782 1 269 327 ALA . 52782 1 270 328 PHE . 52782 1 271 329 ASN . 52782 1 272 330 TRP . 52782 1 273 331 LEU . 52782 1 274 332 GLY . 52782 1 275 333 TYR . 52782 1 276 334 ALA . 52782 1 277 335 ASN . 52782 1 278 336 SER . 52782 1 279 337 ALA . 52782 1 280 338 MET . 52782 1 281 339 ASN . 52782 1 282 340 PRO . 52782 1 283 341 ILE . 52782 1 284 342 ILE . 52782 1 285 343 TYR . 52782 1 286 344 CYS . 52782 1 287 345 ARG . 52782 1 288 346 SER . 52782 1 289 347 PRO . 52782 1 290 348 ASP . 52782 1 291 349 PHE . 52782 1 292 350 ARG . 52782 1 293 351 LYS . 52782 1 294 352 ALA . 52782 1 295 353 PHE . 52782 1 296 354 LYS . 52782 1 297 355 ARG . 52782 1 298 356 LEU . 52782 1 299 357 LEU . 52782 1 300 358 ALA . 52782 1 301 359 PHE . 52782 1 302 360 PRO . 52782 1 303 361 ARG . 52782 1 304 362 LYS . 52782 1 305 363 ALA . 52782 1 306 364 ASP . 52782 1 307 365 ARG . 52782 1 308 366 ARG . 52782 1 309 367 LEU . 52782 1 310 368 HIS . 52782 1 311 369 HIS . 52782 1 312 370 HIS . 52782 1 313 371 HIS . 52782 1 314 372 HIS . 52782 1 315 373 HIS . 52782 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 52782 1 . GLY 2 2 52782 1 . ALA 3 3 52782 1 . GLU 4 4 52782 1 . LEU 5 5 52782 1 . LEU 6 6 52782 1 . SER 7 7 52782 1 . GLN 8 8 52782 1 . GLN 9 9 52782 1 . TRP 10 10 52782 1 . GLU 11 11 52782 1 . ALA 12 12 52782 1 . GLY 13 13 52782 1 . MET 14 14 52782 1 . SER 15 15 52782 1 . LEU 16 16 52782 1 . LEU 17 17 52782 1 . MET 18 18 52782 1 . ALA 19 19 52782 1 . LEU 20 20 52782 1 . VAL 21 21 52782 1 . VAL 22 22 52782 1 . LEU 23 23 52782 1 . LEU 24 24 52782 1 . ILE 25 25 52782 1 . VAL 26 26 52782 1 . ALA 27 27 52782 1 . GLY 28 28 52782 1 . ASN 29 29 52782 1 . VAL 30 30 52782 1 . LEU 31 31 52782 1 . VAL 32 32 52782 1 . ILE 33 33 52782 1 . ALA 34 34 52782 1 . ALA 35 35 52782 1 . ILE 36 36 52782 1 . GLY 37 37 52782 1 . SER 38 38 52782 1 . THR 39 39 52782 1 . GLN 40 40 52782 1 . ARG 41 41 52782 1 . LEU 42 42 52782 1 . GLN 43 43 52782 1 . THR 44 44 52782 1 . LEU 45 45 52782 1 . THR 46 46 52782 1 . ASN 47 47 52782 1 . LEU 48 48 52782 1 . PHE 49 49 52782 1 . ILE 50 50 52782 1 . THR 51 51 52782 1 . SER 52 52 52782 1 . LEU 53 53 52782 1 . ALA 54 54 52782 1 . CYS 55 55 52782 1 . ALA 56 56 52782 1 . ASP 57 57 52782 1 . LEU 58 58 52782 1 . VAL 59 59 52782 1 . VAL 60 60 52782 1 . GLY 61 61 52782 1 . LEU 62 62 52782 1 . LEU 63 63 52782 1 . VAL 64 64 52782 1 . VAL 65 65 52782 1 . PRO 66 66 52782 1 . PHE 67 67 52782 1 . GLY 68 68 52782 1 . ALA 69 69 52782 1 . THR 70 70 52782 1 . LEU 71 71 52782 1 . VAL 72 72 52782 1 . VAL 73 73 52782 1 . ARG 74 74 52782 1 . GLY 75 75 52782 1 . THR 76 76 52782 1 . TRP 77 77 52782 1 . LEU 78 78 52782 1 . TRP 79 79 52782 1 . GLY 80 80 52782 1 . SER 81 81 52782 1 . PHE 82 82 52782 1 . LEU 83 83 52782 1 . CYS 84 84 52782 1 . GLU 85 85 52782 1 . LEU 86 86 52782 1 . TRP 87 87 52782 1 . THR 88 88 52782 1 . SER 89 89 52782 1 . LEU 90 90 52782 1 . ASP 91 91 52782 1 . VAL 92 92 52782 1 . LEU 93 93 52782 1 . CYS 94 94 52782 1 . VAL 95 95 52782 1 . THR 96 96 52782 1 . ALA 97 97 52782 1 . SER 98 98 52782 1 . ILE 99 99 52782 1 . GLU 100 100 52782 1 . THR 101 101 52782 1 . LEU 102 102 52782 1 . CYS 103 103 52782 1 . VAL 104 104 52782 1 . ILE 105 105 52782 1 . ALA 106 106 52782 1 . ILE 107 107 52782 1 . ASP 108 108 52782 1 . ARG 109 109 52782 1 . TYR 110 110 52782 1 . LEU 111 111 52782 1 . ALA 112 112 52782 1 . ILE 113 113 52782 1 . THR 114 114 52782 1 . SER 115 115 52782 1 . PRO 116 116 52782 1 . PHE 117 117 52782 1 . ARG 118 118 52782 1 . TYR 119 119 52782 1 . GLN 120 120 52782 1 . SER 121 121 52782 1 . LEU 122 122 52782 1 . MET 123 123 52782 1 . THR 124 124 52782 1 . ARG 125 125 52782 1 . ALA 126 126 52782 1 . ARG 127 127 52782 1 . ALA 128 128 52782 1 . LYS 129 129 52782 1 . VAL 130 130 52782 1 . ILE 131 131 52782 1 . ILE 132 132 52782 1 . CYS 133 133 52782 1 . THR 134 134 52782 1 . VAL 135 135 52782 1 . TRP 136 136 52782 1 . ALA 137 137 52782 1 . ILE 138 138 52782 1 . SER 139 139 52782 1 . ALA 140 140 52782 1 . LEU 141 141 52782 1 . VAL 142 142 52782 1 . SER 143 143 52782 1 . PHE 144 144 52782 1 . LEU 145 145 52782 1 . PRO 146 146 52782 1 . ILE 147 147 52782 1 . MET 148 148 52782 1 . MET 149 149 52782 1 . HIS 150 150 52782 1 . TRP 151 151 52782 1 . TRP 152 152 52782 1 . ARG 153 153 52782 1 . ASP 154 154 52782 1 . GLU 155 155 52782 1 . ASP 156 156 52782 1 . PRO 157 157 52782 1 . GLN 158 158 52782 1 . ALA 159 159 52782 1 . LEU 160 160 52782 1 . LYS 161 161 52782 1 . CYS 162 162 52782 1 . TYR 163 163 52782 1 . GLN 164 164 52782 1 . ASP 165 165 52782 1 . PRO 166 166 52782 1 . GLY 167 167 52782 1 . CYS 168 168 52782 1 . CYS 169 169 52782 1 . GLU 170 170 52782 1 . PHE 171 171 52782 1 . VAL 172 172 52782 1 . THR 173 173 52782 1 . ASN 174 174 52782 1 . ARG 175 175 52782 1 . ALA 176 176 52782 1 . TYR 177 177 52782 1 . ALA 178 178 52782 1 . ILE 179 179 52782 1 . ALA 180 180 52782 1 . SER 181 181 52782 1 . SER 182 182 52782 1 . ILE 183 183 52782 1 . ILE 184 184 52782 1 . SER 185 185 52782 1 . PHE 186 186 52782 1 . TYR 187 187 52782 1 . ILE 188 188 52782 1 . PRO 189 189 52782 1 . LEU 190 190 52782 1 . LEU 191 191 52782 1 . ILE 192 192 52782 1 . MET 193 193 52782 1 . ILE 194 194 52782 1 . PHE 195 195 52782 1 . VAL 196 196 52782 1 . TYR 197 197 52782 1 . LEU 198 198 52782 1 . ARG 199 199 52782 1 . VAL 200 200 52782 1 . TYR 201 201 52782 1 . ARG 202 202 52782 1 . GLU 203 203 52782 1 . ALA 204 204 52782 1 . LYS 205 205 52782 1 . GLU 206 206 52782 1 . GLN 207 207 52782 1 . ILE 208 208 52782 1 . ARG 209 209 52782 1 . LYS 210 210 52782 1 . ILE 211 211 52782 1 . ASP 212 212 52782 1 . ARG 213 213 52782 1 . ALA 214 214 52782 1 . SER 215 215 52782 1 . LYS 216 216 52782 1 . ARG 217 217 52782 1 . LYS 218 218 52782 1 . THR 219 219 52782 1 . SER 220 220 52782 1 . ARG 221 221 52782 1 . VAL 222 222 52782 1 . MET 223 223 52782 1 . LEU 224 224 52782 1 . MET 225 225 52782 1 . ARG 226 226 52782 1 . GLU 227 227 52782 1 . HIS 228 228 52782 1 . LYS 229 229 52782 1 . ALA 230 230 52782 1 . LEU 231 231 52782 1 . LYS 232 232 52782 1 . THR 233 233 52782 1 . LEU 234 234 52782 1 . GLY 235 235 52782 1 . ILE 236 236 52782 1 . ILE 237 237 52782 1 . MET 238 238 52782 1 . GLY 239 239 52782 1 . VAL 240 240 52782 1 . PHE 241 241 52782 1 . THR 242 242 52782 1 . LEU 243 243 52782 1 . CYS 244 244 52782 1 . TRP 245 245 52782 1 . LEU 246 246 52782 1 . PRO 247 247 52782 1 . PHE 248 248 52782 1 . PHE 249 249 52782 1 . LEU 250 250 52782 1 . VAL 251 251 52782 1 . ASN 252 252 52782 1 . ILE 253 253 52782 1 . VAL 254 254 52782 1 . ASN 255 255 52782 1 . VAL 256 256 52782 1 . PHE 257 257 52782 1 . ASN 258 258 52782 1 . ARG 259 259 52782 1 . ASP 260 260 52782 1 . LEU 261 261 52782 1 . VAL 262 262 52782 1 . PRO 263 263 52782 1 . LYS 264 264 52782 1 . TRP 265 265 52782 1 . LEU 266 266 52782 1 . PHE 267 267 52782 1 . VAL 268 268 52782 1 . ALA 269 269 52782 1 . PHE 270 270 52782 1 . ASN 271 271 52782 1 . TRP 272 272 52782 1 . LEU 273 273 52782 1 . GLY 274 274 52782 1 . TYR 275 275 52782 1 . ALA 276 276 52782 1 . ASN 277 277 52782 1 . SER 278 278 52782 1 . ALA 279 279 52782 1 . MET 280 280 52782 1 . ASN 281 281 52782 1 . PRO 282 282 52782 1 . ILE 283 283 52782 1 . ILE 284 284 52782 1 . TYR 285 285 52782 1 . CYS 286 286 52782 1 . ARG 287 287 52782 1 . SER 288 288 52782 1 . PRO 289 289 52782 1 . ASP 290 290 52782 1 . PHE 291 291 52782 1 . ARG 292 292 52782 1 . LYS 293 293 52782 1 . ALA 294 294 52782 1 . PHE 295 295 52782 1 . LYS 296 296 52782 1 . ARG 297 297 52782 1 . LEU 298 298 52782 1 . LEU 299 299 52782 1 . ALA 300 300 52782 1 . PHE 301 301 52782 1 . PRO 302 302 52782 1 . ARG 303 303 52782 1 . LYS 304 304 52782 1 . ALA 305 305 52782 1 . ASP 306 306 52782 1 . ARG 307 307 52782 1 . ARG 308 308 52782 1 . LEU 309 309 52782 1 . HIS 310 310 52782 1 . HIS 311 311 52782 1 . HIS 312 312 52782 1 . HIS 313 313 52782 1 . HIS 314 314 52782 1 . HIS 315 315 52782 1 stop_ save_ save_entity_CVD _Entity.Sf_category entity _Entity.Sf_framecode entity_CVD _Entity.Entry_ID 52782 _Entity.ID 2 _Entity.BMRB_code CVD _Entity.Name entity_CVD _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 CVD _Entity.Nonpolymer_comp_label $chem_comp_CVD _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 406.474 _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 (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL BMRB 52782 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL BMRB 52782 2 CVD 'Three letter code' 52782 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 CVD $chem_comp_CVD 52782 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 52782 _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 . 'Maleagris gallopavo' turkey . . Eukaryota Metazoa Maleagris gallopavo . . . . . . . . . . . . . 52782 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 52782 _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 . . . plasmid . . pFBI . . . 52782 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CVD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CVD _Chem_comp.Entry_ID 52782 _Chem_comp.ID CVD _Chem_comp.Provenance PDB _Chem_comp.Name (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CVD _Chem_comp.PDB_code CVD _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 CVD _Chem_comp.Number_atoms_all 56 _Chem_comp.Number_atoms_nh 30 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/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 CARVEDILOL _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H26 N2 O4' _Chem_comp.Formula_weight 406.474 _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 4AMJ _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 COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O SMILES 'OpenEye OEToolkits' 1.7.6 52782 CVD COc1ccccc1OCCNC[C@@H](COc2cccc3c2c4ccccc4[nH]3)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 52782 CVD COc1ccccc1OCCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23 SMILES_CANONICAL CACTVS 3.370 52782 CVD COc1ccccc1OCCNC[CH](O)COc2cccc3[nH]c4ccccc4c23 SMILES CACTVS 3.370 52782 CVD ; InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1 ; InChI InChI 1.03 52782 CVD O(c4ccccc4OCCNCC(O)COc3cccc2c3c1c(cccc1)n2)C SMILES ACDLabs 12.01 52782 CVD OGHNVEJMJSYVRP-KRWDZBQOSA-N InChIKey InChI 1.03 52782 CVD 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 (2S)-1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 52782 CVD (2S)-1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol 'SYSTEMATIC NAME' ACDLabs 12.01 52782 CVD 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 O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 11.425 . -11.127 . 21.528 . -0.101 0.008 -0.607 1 . 52782 CVD C1 C1 C1 C1 . C . . S 0 . . . 1 N N . . . . 10.588 . -10.424 . 20.608 . 0.202 -1.014 0.345 2 . 52782 CVD C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 9.211 . -10.352 . 21.223 . 1.529 -1.679 -0.026 3 . 52782 CVD O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 8.341 . -9.828 . 20.207 . 2.588 -0.728 0.091 4 . 52782 CVD C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 7.017 . -9.715 . 20.487 . 3.842 -1.160 -0.205 5 . 52782 CVD C14 C14 C14 C14 . C . . N 0 . . . 1 Y N . . . . 6.573 . -10.000 . 21.761 . 4.050 -2.471 -0.599 6 . 52782 CVD C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . 5.224 . -9.855 . 22.044 . 5.328 -2.912 -0.900 7 . 52782 CVD C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 4.366 . -9.415 . 21.098 . 6.406 -2.056 -0.813 8 . 52782 CVD C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 4.811 . -9.105 . 19.844 . 6.219 -0.734 -0.419 9 . 52782 CVD C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 6.139 . -9.218 . 19.547 . 4.926 -0.283 -0.119 10 . 52782 CVD C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 6.312 . -8.902 . 18.211 . 5.053 1.138 0.251 11 . 52782 CVD C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 7.441 . -8.853 . 17.431 . 4.138 2.110 0.647 12 . 52782 CVD C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 7.355 . -8.415 . 16.077 . 4.575 3.386 0.933 13 . 52782 CVD C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . 6.145 . -8.050 . 15.547 . 5.920 3.702 0.828 14 . 52782 CVD C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . 5.002 . -8.137 . 16.363 . 6.837 2.749 0.438 15 . 52782 CVD C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 5.094 . -8.525 . 17.689 . 6.415 1.456 0.145 16 . 52782 CVD N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 4.191 . -8.694 . 18.712 . 7.099 0.319 -0.249 17 . 52782 CVD C15 C15 C15 C15 . C . . N 0 . . . 1 N N . . . . 10.455 . -11.224 . 19.312 . -0.913 -2.061 0.341 18 . 52782 CVD N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 11.700 . -12.011 . 19.128 . -2.187 -1.422 0.697 19 . 52782 CVD C16 C16 C16 C16 . C . . N 0 . . . 1 N N . . . . 11.726 . -12.571 . 17.729 . -3.283 -2.400 0.703 20 . 52782 CVD C17 C17 C17 C17 . C . . N 0 . . . 1 N N . . . . 13.015 . -13.363 . 17.588 . -4.590 -1.699 1.077 21 . 52782 CVD O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 14.057 . -12.415 . 17.349 . -4.932 -0.754 0.061 22 . 52782 CVD C18 C18 C18 C18 . C . . N 0 . . . 1 Y N . . . . 15.414 . -12.764 . 17.416 . -6.075 -0.041 0.241 23 . 52782 CVD C23 C23 C23 C23 . C . . N 0 . . . 1 Y N . . . . 15.993 . -13.169 . 18.594 . -6.851 -0.244 1.371 24 . 52782 CVD C22 C22 C22 C22 . C . . N 0 . . . 1 Y N . . . . 17.342 . -13.535 . 18.654 . -8.012 0.482 1.553 25 . 52782 CVD C21 C21 C21 C21 . C . . N 0 . . . 1 Y N . . . . 18.145 . -13.470 . 17.518 . -8.404 1.413 0.608 26 . 52782 CVD C20 C20 C20 C20 . C . . N 0 . . . 1 Y N . . . . 17.582 . -13.029 . 16.341 . -7.635 1.622 -0.521 27 . 52782 CVD C19 C19 C19 C19 . C . . N 0 . . . 1 Y N . . . . 16.216 . -12.703 . 16.282 . -6.466 0.901 -0.707 28 . 52782 CVD O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 15.652 . -12.281 . 15.081 . -5.705 1.109 -1.815 29 . 52782 CVD C24 C24 C24 C24 . C . . N 0 . . . 1 N N . . . . 16.219 . -12.749 . 13.844 . -6.168 2.090 -2.744 30 . 52782 CVD H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 12.303 . -11.191 . 21.172 . -0.187 -0.314 -1.515 31 . 52782 CVD HA HA HA HA . H . . N 0 . . . 1 N N . . . . 10.970 . -9.415 . 20.396 . 0.282 -0.572 1.338 32 . 52782 CVD H21C H21C H21C H21C . H . . N 0 . . . 0 N N . . . . 8.878 . -11.355 . 21.529 . 1.716 -2.516 0.647 33 . 52782 CVD H22C H22C H22C H22C . H . . N 0 . . . 0 N N . . . . 9.219 . -9.685 . 22.098 . 1.479 -2.043 -1.052 34 . 52782 CVD H151 H151 H151 H151 . H . . N 0 . . . 0 N N . . . . 9.591 . -11.902 . 19.379 . -0.993 -2.503 -0.653 35 . 52782 CVD H152 H152 H152 H152 . H . . N 0 . . . 0 N N . . . . 10.318 . -10.538 . 18.463 . -0.682 -2.841 1.067 36 . 52782 CVD H14 H14 H14 H14 . H . . N 0 . . . 1 N N . . . . 7.263 . -10.330 . 22.524 . 3.214 -3.151 -0.671 37 . 52782 CVD H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . 4.855 . -10.096 . 23.030 . 5.482 -3.936 -1.207 38 . 52782 CVD H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 3.318 . -9.307 . 21.335 . 7.397 -2.413 -1.050 39 . 52782 CVD H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 8.395 . -9.147 . 17.844 . 3.089 1.866 0.728 40 . 52782 CVD H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 8.245 . -8.371 . 15.468 . 3.867 4.141 1.239 41 . 52782 CVD H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 6.071 . -7.704 . 14.527 . 6.254 4.705 1.054 42 . 52782 CVD H91 H91 H91 H91 . H . . N 0 . . . 1 N N . . . . 4.035 . -7.897 . 15.947 . 7.883 3.006 0.360 43 . 52782 CVD H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 12.494 . -11.419 . 19.267 . -2.118 -0.950 1.586 44 . 52782 CVD H161 H161 H161 H161 . H . . N 0 . . . 0 N N . . . . 10.859 . -13.230 . 17.570 . -3.379 -2.844 -0.288 45 . 52782 CVD H162 H162 H162 H162 . H . . N 0 . . . 0 N N . . . . 11.704 . -11.752 . 16.995 . -3.068 -3.182 1.432 46 . 52782 CVD H171 H171 H171 H171 . H . . N 0 . . . 0 N N . . . . 13.218 . -13.924 . 18.512 . -5.386 -2.438 1.169 47 . 52782 CVD H172 H172 H172 H172 . H . . N 0 . . . 0 N N . . . . 12.939 . -14.063 . 16.743 . -4.465 -1.180 2.028 48 . 52782 CVD H23 H23 H23 H23 . H . . N 0 . . . 1 N N . . . . 15.395 . -13.206 . 19.492 . -6.547 -0.971 2.110 49 . 52782 CVD H22 H22 H22 H22 . H . . N 0 . . . 1 N N . . . . 17.764 . -13.871 . 19.590 . -8.616 0.322 2.434 50 . 52782 CVD H21 H21 H21 H21 . H . . N 0 . . . 1 N N . . . . 19.185 . -13.759 . 17.559 . -9.312 1.979 0.753 51 . 52782 CVD H20 H20 H20 H20 . H . . N 0 . . . 1 N N . . . . 18.195 . -12.933 . 15.457 . -7.943 2.350 -1.257 52 . 52782 CVD H241 H241 H241 H241 . H . . N 0 . . . 0 N N . . . . 15.658 . -12.323 . 12.999 . -7.153 1.805 -3.114 53 . 52782 CVD H242 H242 H242 H242 . H . . N 0 . . . 0 N N . . . . 17.271 . -12.435 . 13.781 . -6.233 3.059 -2.248 54 . 52782 CVD H243 H243 H243 H243 . H . . N 0 . . . 0 N N . . . . 16.161 . -13.847 . 13.806 . -5.471 2.156 -3.580 55 . 52782 CVD HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 3.207 . -8.535 . 18.631 . 8.057 0.271 -0.396 56 . 52782 CVD 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 O1 C1 N N 1 . 52782 CVD 2 . SING C1 C2 N N 2 . 52782 CVD 3 . SING C1 C15 N N 3 . 52782 CVD 4 . SING C2 O2 N N 4 . 52782 CVD 5 . SING O2 C3 N N 5 . 52782 CVD 6 . SING C3 C14 Y N 6 . 52782 CVD 7 . DOUB C3 C4 Y N 7 . 52782 CVD 8 . DOUB C14 C13 Y N 8 . 52782 CVD 9 . SING C13 C12 Y N 9 . 52782 CVD 10 . DOUB C12 C6 Y N 10 . 52782 CVD 11 . SING C6 C4 Y N 11 . 52782 CVD 12 . SING C6 N1 Y N 12 . 52782 CVD 13 . SING C4 C5 Y N 13 . 52782 CVD 14 . DOUB C5 C8 Y N 14 . 52782 CVD 15 . SING C5 C7 Y N 15 . 52782 CVD 16 . SING C8 C11 Y N 16 . 52782 CVD 17 . DOUB C11 C10 Y N 17 . 52782 CVD 18 . SING C10 C9 Y N 18 . 52782 CVD 19 . DOUB C9 C7 Y N 19 . 52782 CVD 20 . SING C7 N1 Y N 20 . 52782 CVD 21 . SING C15 N2 N N 21 . 52782 CVD 22 . SING N2 C16 N N 22 . 52782 CVD 23 . SING C16 C17 N N 23 . 52782 CVD 24 . SING C17 O3 N N 24 . 52782 CVD 25 . SING O3 C18 N N 25 . 52782 CVD 26 . SING C18 C23 Y N 26 . 52782 CVD 27 . DOUB C18 C19 Y N 27 . 52782 CVD 28 . DOUB C23 C22 Y N 28 . 52782 CVD 29 . SING C22 C21 Y N 29 . 52782 CVD 30 . DOUB C21 C20 Y N 30 . 52782 CVD 31 . SING C20 C19 Y N 31 . 52782 CVD 32 . SING C19 O4 N N 32 . 52782 CVD 33 . SING O4 C24 N N 33 . 52782 CVD 34 . SING O1 H1 N N 34 . 52782 CVD 35 . SING C1 HA N N 35 . 52782 CVD 36 . SING C2 H21C N N 36 . 52782 CVD 37 . SING C2 H22C N N 37 . 52782 CVD 38 . SING C15 H151 N N 38 . 52782 CVD 39 . SING C15 H152 N N 39 . 52782 CVD 40 . SING C14 H14 N N 40 . 52782 CVD 41 . SING C13 H13 N N 41 . 52782 CVD 42 . SING C12 H12 N N 42 . 52782 CVD 43 . SING C8 H8 N N 43 . 52782 CVD 44 . SING C11 H11 N N 44 . 52782 CVD 45 . SING C10 H10 N N 45 . 52782 CVD 46 . SING C9 H91 N N 46 . 52782 CVD 47 . SING N1 HN1 N N 47 . 52782 CVD 48 . SING N2 H2 N N 48 . 52782 CVD 49 . SING C16 H161 N N 49 . 52782 CVD 50 . SING C16 H162 N N 50 . 52782 CVD 51 . SING C17 H171 N N 51 . 52782 CVD 52 . SING C17 H172 N N 52 . 52782 CVD 53 . SING C23 H23 N N 53 . 52782 CVD 54 . SING C22 H22 N N 54 . 52782 CVD 55 . SING C21 H21 N N 55 . 52782 CVD 56 . SING C20 H20 N N 56 . 52782 CVD 57 . SING C24 H241 N N 57 . 52782 CVD 58 . SING C24 H242 N N 58 . 52782 CVD 59 . SING C24 H243 N N 59 . 52782 CVD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52782 _Sample.ID 1 _Sample.Name 15NW_YYI-b1AR_carvedilol _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 YYI-b1AR [U-15N]-Trp . . 1 $entity_1 . . 100 . . uM . . . . 52782 1 2 carvedilol 'natural abundance' . . 2 $entity_CVD . . 0.2 . . mM . . . . 52782 1 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 52782 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52782 1 5 DM 'natural abundance' . . . . . . '> 0.1' . . % . . . . 52782 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52782 _Sample.ID 2 _Sample.Name 15NI_YYI-b1AR_carvedilol _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 YYI-b1AR [U-15N]-Ile . . 1 $entity_1 . . 100 . . uM . . . . 52782 2 2 carvedilol 'natural abundance' . . 2 $entity_CVD . . 0.2 . . mM . . . . 52782 2 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 52782 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52782 2 5 DM 'natural abundance' . . . . . . '> 0.1' . . % . . . . 52782 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 52782 _Sample.ID 3 _Sample.Name 15NV_YYI-b1AR_carvedilol _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 YYI-b1AR [U-15N]-Val . . 1 $entity_1 . . 100 . . uM . . . . 52782 3 2 carvedilol 'natural abundance' . . 2 $entity_CVD . . 0.2 . . mM . . . . 52782 3 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 52782 3 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52782 3 5 DM 'natural abundance' . . . . . . '> 0.1' . . % . . . . 52782 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 52782 _Sample.ID 4 _Sample.Name 15NY_YYI-b1AR_carvedilol _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 YYI-b1AR [U-15N]-Tyr . . 1 $entity_1 . . 100 . . uM . . . . 52782 4 2 carvedilol 'natural abundance' . . 2 $entity_CVD . . 0.2 . . mM . . . . 52782 4 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 52782 4 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52782 4 5 DM 'natural abundance' . . . . . . '> 0.1' . . % . . . . 52782 4 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 52782 _Sample_condition_list.ID 1 _Sample_condition_list.Name 15NW_YYI-b1AR_carvedilol _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 52782 1 pressure 1 . atm 52782 1 temperature 304 . K 52782 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 52782 _Sample_condition_list.ID 2 _Sample_condition_list.Name 15NI_YYI-b1AR_carvedilol _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 52782 2 pressure 1 . atm 52782 2 temperature 304 . K 52782 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 52782 _Sample_condition_list.ID 3 _Sample_condition_list.Name 15NV_YYI-b1AR_carvedilol _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 52782 3 pressure 1 . atm 52782 3 temperature 304 . K 52782 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 52782 _Sample_condition_list.ID 4 _Sample_condition_list.Name 15NY_YYI-b1AR_carvedilol _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 52782 4 pressure 1 . atm 52782 4 temperature 304 . K 52782 4 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52782 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52782 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52782 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52782 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52782 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52782 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52782 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 900' _NMR_spectrometer.Details 'TCI probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 52782 _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 . . . . . . . . . . . . . . . . . 52782 1 2 '2D 1H-15N TROSY' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52782 1 3 '2D 1H-15N TROSY' yes no no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52782 1 4 '2D 1H-15N TROSY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52782 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' 15NW_YYI-b1AR_carvedilol.zip . 'Time-domain (raw spectral data)' . 'subdirectory add_nmr contains NMRPipe processing data' 52782 1 2 '2D 1H-15N TROSY' 15NI_YYI-b1AR_carvedilol.zip . 'Time-domain (raw spectral data)' . 'subdirectory add_nmr contains NMRPipe processing data' 52782 1 3 '2D 1H-15N TROSY' 15NV_YYI-b1AR_carvedilol.zip . 'Time-domain (raw spectral data)' . 'subdirectory add_nmr contains NMRPipe processing data' 52782 1 4 '2D 1H-15N TROSY' 15NY_YYI-b1AR_carvedilol.zip . 'Time-domain (raw spectral data)' . 'subdirectory add_nmr contains NMRPipe processing data' 52782 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 52782 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name H2O _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 4.71 internal direct 1 . . . . . 52782 1 N 15 water protons . . . . ppm 4.71 internal indirect 0.101329118 . . . . . 52782 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 52782 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '[15N-Trp] YYI-b1AR in complex with carvedilol' _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' . . . 52782 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 3 $software_3 . . 52782 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 10 10 TRP H H 1 8.897 . . 1 . . . . . 40 TRP H . 52782 1 2 . 1 . 1 10 10 TRP HE1 H 1 10.597 . . 1 . . . . . 40 TRP HE1 . 52782 1 3 . 1 . 1 10 10 TRP N N 15 125.795 . . 1 . . . . . 40 TRP N . 52782 1 4 . 1 . 1 10 10 TRP NE1 N 15 131.373 . . 1 . . . . . 40 TRP NE1 . 52782 1 5 . 1 . 1 77 77 TRP H H 1 8.190 . . 1 . . . . . 107 TRP H . 52782 1 6 . 1 . 1 77 77 TRP HE1 H 1 10.805 . . 1 . . . . . 107 TRP HE1 . 52782 1 7 . 1 . 1 77 77 TRP N N 15 121.997 . . 1 . . . . . 107 TRP N . 52782 1 8 . 1 . 1 77 77 TRP NE1 N 15 130.897 . . 1 . . . . . 107 TRP NE1 . 52782 1 9 . 1 . 1 79 79 TRP H H 1 6.965 . . 1 . . . . . 109 TRP H . 52782 1 10 . 1 . 1 79 79 TRP HE1 H 1 10.448 . . 1 . . . . . 109 TRP HE1 . 52782 1 11 . 1 . 1 79 79 TRP N N 15 110.506 . . 1 . . . . . 109 TRP N . 52782 1 12 . 1 . 1 79 79 TRP NE1 N 15 131.373 . . 1 . . . . . 109 TRP NE1 . 52782 1 13 . 1 . 1 87 87 TRP H H 1 8.752 . . 1 . . . . . 117 TRP H . 52782 1 14 . 1 . 1 87 87 TRP HE1 H 1 8.895 . . 1 . . . . . 117 TRP HE1 . 52782 1 15 . 1 . 1 87 87 TRP N N 15 121.092 . . 1 . . . . . 117 TRP N . 52782 1 16 . 1 . 1 87 87 TRP NE1 N 15 124.823 . . 1 . . . . . 117 TRP NE1 . 52782 1 17 . 1 . 1 136 136 TRP H H 1 8.061 . . 1 . . . . . 166 TRP H . 52782 1 18 . 1 . 1 136 136 TRP HE1 H 1 9.975 . . 1 . . . . . 166 TRP HE1 . 52782 1 19 . 1 . 1 136 136 TRP N N 15 121.586 . . 1 . . . . . 166 TRP N . 52782 1 20 . 1 . 1 136 136 TRP NE1 N 15 127.805 . . 1 . . . . . 166 TRP NE1 . 52782 1 21 . 1 . 1 151 151 TRP H H 1 9.269 . . 1 . . . . . 181 TRP H . 52782 1 22 . 1 . 1 151 151 TRP HE1 H 1 10.140 . . 1 . . . . . 181 TRP HE1 . 52782 1 23 . 1 . 1 151 151 TRP N N 15 126.742 . . 1 . . . . . 181 TRP N . 52782 1 24 . 1 . 1 151 151 TRP NE1 N 15 129.977 . . 1 . . . . . 181 TRP NE1 . 52782 1 25 . 1 . 1 152 152 TRP H H 1 8.119 . . 1 . . . . . 182 TRP H . 52782 1 26 . 1 . 1 152 152 TRP HE1 H 1 10.408 . . 1 . . . . . 182 TRP HE1 . 52782 1 27 . 1 . 1 152 152 TRP N N 15 119.145 . . 1 . . . . . 182 TRP N . 52782 1 28 . 1 . 1 152 152 TRP NE1 N 15 131.194 . . 1 . . . . . 182 TRP NE1 . 52782 1 29 . 1 . 1 245 245 TRP H H 1 7.552 . . 1 . . . . . 303 TRP H . 52782 1 30 . 1 . 1 245 245 TRP HE1 H 1 10.923 . . 1 . . . . . 303 TRP HE1 . 52782 1 31 . 1 . 1 245 245 TRP N N 15 115.318 . . 1 . . . . . 303 TRP N . 52782 1 32 . 1 . 1 245 245 TRP NE1 N 15 131.408 . . 1 . . . . . 303 TRP NE1 . 52782 1 33 . 1 . 1 265 265 TRP H H 1 8.189 . . 1 . . . . . 323 TRP H . 52782 1 34 . 1 . 1 265 265 TRP HE1 H 1 10.112 . . 1 . . . . . 323 TRP HE1 . 52782 1 35 . 1 . 1 265 265 TRP N N 15 114.887 . . 1 . . . . . 323 TRP N . 52782 1 36 . 1 . 1 265 265 TRP NE1 N 15 129.767 . . 1 . . . . . 323 TRP NE1 . 52782 1 37 . 1 . 1 272 272 TRP H H 1 8.310 . . 1 . . . . . 330 TRP H . 52782 1 38 . 1 . 1 272 272 TRP N N 15 122.406 . . 1 . . . . . 330 TRP N . 52782 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 52782 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '[15N-Ile] YYI-b1AR in complex with carvedilol' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 2 '2D 1H-15N TROSY' . . . 52782 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 3 $software_3 . . 52782 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 . 1 . 1 25 25 ILE H H 1 8.508 . . 1 . . . . . 55 ILE H . 52782 2 2 . 1 . 1 25 25 ILE N N 15 119.410 . . 1 . . . . . 55 ILE N . 52782 2 3 . 1 . 1 33 33 ILE H H 1 7.946 . . 1 . . . . . 63 ILE H . 52782 2 4 . 1 . 1 33 33 ILE N N 15 119.064 . . 1 . . . . . 63 ILE N . 52782 2 5 . 1 . 1 36 36 ILE H H 1 8.108 . . 1 . . . . . 66 ILE H . 52782 2 6 . 1 . 1 36 36 ILE N N 15 119.111 . . 1 . . . . . 66 ILE N . 52782 2 7 . 1 . 1 99 99 ILE H H 1 7.871 . . 1 . . . . . 129 ILE H . 52782 2 8 . 1 . 1 99 99 ILE N N 15 121.114 . . 1 . . . . . 129 ILE N . 52782 2 9 . 1 . 1 105 105 ILE H H 1 8.560 . . 1 . . . . . 135 ILE H . 52782 2 10 . 1 . 1 105 105 ILE N N 15 120.355 . . 1 . . . . . 135 ILE N . 52782 2 11 . 1 . 1 107 107 ILE H H 1 8.061 . . 1 . . . . . 137 ILE H . 52782 2 12 . 1 . 1 107 107 ILE N N 15 120.036 . . 1 . . . . . 137 ILE N . 52782 2 13 . 1 . 1 113 113 ILE H H 1 7.793 . . 1 . . . . . 143 ILE H . 52782 2 14 . 1 . 1 113 113 ILE N N 15 113.494 . . 1 . . . . . 143 ILE N . 52782 2 15 . 1 . 1 131 131 ILE H H 1 8.849 . . 1 . . . . . 161 ILE H . 52782 2 16 . 1 . 1 131 131 ILE N N 15 124.383 . . 1 . . . . . 161 ILE N . 52782 2 17 . 1 . 1 132 132 ILE H H 1 8.216 . . 1 . . . . . 162 ILE H . 52782 2 18 . 1 . 1 132 132 ILE N N 15 120.532 . . 1 . . . . . 162 ILE N . 52782 2 19 . 1 . 1 138 138 ILE H H 1 9.020 . . 1 . . . . . 168 ILE H . 52782 2 20 . 1 . 1 138 138 ILE N N 15 118.752 . . 1 . . . . . 168 ILE N . 52782 2 21 . 1 . 1 147 147 ILE H H 1 6.688 . . 1 . . . . . 177 ILE H . 52782 2 22 . 1 . 1 147 147 ILE N N 15 113.489 . . 1 . . . . . 177 ILE N . 52782 2 23 . 1 . 1 179 179 ILE H H 1 8.120 . . 1 . . . . . 209 ILE H . 52782 2 24 . 1 . 1 179 179 ILE N N 15 117.003 . . 1 . . . . . 209 ILE N . 52782 2 25 . 1 . 1 183 183 ILE H H 1 8.404 . . 1 . . . . . 213 ILE H . 52782 2 26 . 1 . 1 183 183 ILE N N 15 123.883 . . 1 . . . . . 213 ILE N . 52782 2 27 . 1 . 1 184 184 ILE H H 1 7.840 . . 1 . . . . . 214 ILE H . 52782 2 28 . 1 . 1 184 184 ILE N N 15 117.814 . . 1 . . . . . 214 ILE N . 52782 2 29 . 1 . 1 188 188 ILE H H 1 8.796 . . 1 . . . . . 218 ILE H . 52782 2 30 . 1 . 1 188 188 ILE N N 15 115.345 . . 1 . . . . . 218 ILE N . 52782 2 31 . 1 . 1 192 192 ILE H H 1 8.318 . . 1 . . . . . 222 ILE H . 52782 2 32 . 1 . 1 192 192 ILE N N 15 118.506 . . 1 . . . . . 222 ILE N . 52782 2 33 . 1 . 1 194 194 ILE H H 1 8.374 . . 1 . . . . . 224 ILE H . 52782 2 34 . 1 . 1 194 194 ILE N N 15 117.683 . . 1 . . . . . 224 ILE N . 52782 2 35 . 1 . 1 208 208 ILE H H 1 7.719 . . 1 . . . . . 238 ILE H . 52782 2 36 . 1 . 1 208 208 ILE N N 15 118.322 . . 1 . . . . . 238 ILE N . 52782 2 37 . 1 . 1 211 211 ILE H H 1 7.711 . . 1 . . . . . 241 ILE H . 52782 2 38 . 1 . 1 211 211 ILE N N 15 121.180 . . 1 . . . . . 241 ILE N . 52782 2 39 . 1 . 1 236 236 ILE H H 1 8.287 . . 1 . . . . . 294 ILE H . 52782 2 40 . 1 . 1 236 236 ILE N N 15 123.130 . . 1 . . . . . 294 ILE N . 52782 2 41 . 1 . 1 253 253 ILE H H 1 6.822 . . 1 . . . . . 311 ILE H . 52782 2 42 . 1 . 1 253 253 ILE N N 15 114.054 . . 1 . . . . . 311 ILE N . 52782 2 43 . 1 . 1 283 283 ILE H H 1 6.288 . . 1 . . . . . 341 ILE H . 52782 2 44 . 1 . 1 283 283 ILE N N 15 110.487 . . 1 . . . . . 341 ILE N . 52782 2 45 . 1 . 1 284 284 ILE H H 1 8.089 . . 1 . . . . . 342 ILE H . 52782 2 46 . 1 . 1 284 284 ILE N N 15 118.348 . . 1 . . . . . 342 ILE N . 52782 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 52782 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name '[15N-Val] YYI-b1AR in complex with carvedilol' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 3 '2D 1H-15N TROSY' . . . 52782 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 3 $software_3 . . 52782 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 . 1 . 1 21 21 VAL H H 1 8.200 . . 1 . . . . . 51 VAL H . 52782 3 2 . 1 . 1 21 21 VAL N N 15 119.772 . . 1 . . . . . 51 VAL N . 52782 3 3 . 1 . 1 22 22 VAL H H 1 8.126 . . 1 . . . . . 52 VAL H . 52782 3 4 . 1 . 1 22 22 VAL N N 15 119.329 . . 1 . . . . . 52 VAL N . 52782 3 5 . 1 . 1 26 26 VAL H H 1 8.959 . . 1 . . . . . 56 VAL H . 52782 3 6 . 1 . 1 26 26 VAL N N 15 119.681 . . 1 . . . . . 56 VAL N . 52782 3 7 . 1 . 1 30 30 VAL H H 1 8.653 . . 1 . . . . . 60 VAL H . 52782 3 8 . 1 . 1 30 30 VAL N N 15 121.139 . . 1 . . . . . 60 VAL N . 52782 3 9 . 1 . 1 32 32 VAL H H 1 7.772 . . 1 . . . . . 62 VAL H . 52782 3 10 . 1 . 1 32 32 VAL N N 15 118.663 . . 1 . . . . . 62 VAL N . 52782 3 11 . 1 . 1 59 59 VAL H H 1 8.255 . . 1 . . . . . 89 VAL H . 52782 3 12 . 1 . 1 59 59 VAL N N 15 119.659 . . 1 . . . . . 89 VAL N . 52782 3 13 . 1 . 1 60 60 VAL H H 1 7.895 . . 1 . . . . . 90 VAL H . 52782 3 14 . 1 . 1 60 60 VAL N N 15 122.644 . . 1 . . . . . 90 VAL N . 52782 3 15 . 1 . 1 64 64 VAL H H 1 7.607 . . 1 . . . . . 94 VAL H . 52782 3 16 . 1 . 1 64 64 VAL N N 15 118.531 . . 1 . . . . . 94 VAL N . 52782 3 17 . 1 . 1 65 65 VAL H H 1 9.557 . . 1 . . . . . 95 VAL H . 52782 3 18 . 1 . 1 65 65 VAL N N 15 121.200 . . 1 . . . . . 95 VAL N . 52782 3 19 . 1 . 1 73 73 VAL H H 1 8.308 . . 1 . . . . . 103 VAL H . 52782 3 20 . 1 . 1 73 73 VAL N N 15 115.930 . . 1 . . . . . 103 VAL N . 52782 3 21 . 1 . 1 92 92 VAL H H 1 7.546 . . 1 . . . . . 122 VAL H . 52782 3 22 . 1 . 1 92 92 VAL N N 15 119.170 . . 1 . . . . . 122 VAL N . 52782 3 23 . 1 . 1 95 95 VAL H H 1 7.562 . . 1 . . . . . 125 VAL H . 52782 3 24 . 1 . 1 95 95 VAL N N 15 122.111 . . 1 . . . . . 125 VAL N . 52782 3 25 . 1 . 1 104 104 VAL H H 1 7.738 . . 1 . . . . . 134 VAL H . 52782 3 26 . 1 . 1 104 104 VAL N N 15 119.257 . . 1 . . . . . 134 VAL N . 52782 3 27 . 1 . 1 130 130 VAL H H 1 7.743 . . 1 . . . . . 160 VAL H . 52782 3 28 . 1 . 1 130 130 VAL N N 15 120.578 . . 1 . . . . . 160 VAL N . 52782 3 29 . 1 . 1 135 135 VAL H H 1 8.534 . . 1 . . . . . 165 VAL H . 52782 3 30 . 1 . 1 135 135 VAL N N 15 122.476 . . 1 . . . . . 165 VAL N . 52782 3 31 . 1 . 1 142 142 VAL H H 1 8.165 . . 1 . . . . . 172 VAL H . 52782 3 32 . 1 . 1 142 142 VAL N N 15 107.416 . . 1 . . . . . 172 VAL N . 52782 3 33 . 1 . 1 172 172 VAL H H 1 7.900 . . 1 . . . . . 202 VAL H . 52782 3 34 . 1 . 1 172 172 VAL N N 15 125.337 . . 1 . . . . . 202 VAL N . 52782 3 35 . 1 . 1 196 196 VAL H H 1 8.915 . . 1 . . . . . 226 VAL H . 52782 3 36 . 1 . 1 196 196 VAL N N 15 118.006 . . 1 . . . . . 226 VAL N . 52782 3 37 . 1 . 1 200 200 VAL H H 1 8.442 . . 1 . . . . . 230 VAL H . 52782 3 38 . 1 . 1 200 200 VAL N N 15 121.725 . . 1 . . . . . 230 VAL N . 52782 3 39 . 1 . 1 222 222 VAL H H 1 7.913 . . 1 . . . . . 280 VAL H . 52782 3 40 . 1 . 1 222 222 VAL N N 15 119.461 . . 1 . . . . . 280 VAL N . 52782 3 41 . 1 . 1 240 240 VAL H H 1 9.245 . . 1 . . . . . 298 VAL H . 52782 3 42 . 1 . 1 240 240 VAL N N 15 122.666 . . 1 . . . . . 298 VAL N . 52782 3 43 . 1 . 1 254 254 VAL H H 1 8.082 . . 1 . . . . . 312 VAL H . 52782 3 44 . 1 . 1 254 254 VAL N N 15 121.711 . . 1 . . . . . 312 VAL N . 52782 3 45 . 1 . 1 256 256 VAL H H 1 7.255 . . 1 . . . . . 314 VAL H . 52782 3 46 . 1 . 1 256 256 VAL N N 15 115.473 . . 1 . . . . . 314 VAL N . 52782 3 47 . 1 . 1 262 262 VAL H H 1 8.613 . . 1 . . . . . 320 VAL H . 52782 3 48 . 1 . 1 262 262 VAL N N 15 118.640 . . 1 . . . . . 320 VAL N . 52782 3 49 . 1 . 1 268 268 VAL H H 1 8.102 . . 1 . . . . . 326 VAL H . 52782 3 50 . 1 . 1 268 268 VAL N N 15 118.376 . . 1 . . . . . 326 VAL N . 52782 3 stop_ save_ save_assigned_chemical_shifts_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 52782 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name '[15N-Tyr] YYI-b1AR in complex with carvedilol' _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 4 '2D 1H-15N TROSY' . . . 52782 4 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 3 $software_3 . . 52782 4 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 . 1 110 110 TYR H H 1 8.543 . . 1 . . . . . 140 TYR H . 52782 4 2 . 1 . 1 110 110 TYR N N 15 121.280 . . 1 . . . . . 140 TYR N . 52782 4 3 . 1 . 1 119 119 TYR H H 1 8.468 . . 1 . . . . . 149 TYR H . 52782 4 4 . 1 . 1 119 119 TYR N N 15 121.120 . . 1 . . . . . 149 TYR N . 52782 4 5 . 1 . 1 163 163 TYR H H 1 8.067 . . 1 . . . . . 193 TYR H . 52782 4 6 . 1 . 1 163 163 TYR N N 15 119.611 . . 1 . . . . . 193 TYR N . 52782 4 7 . 1 . 1 177 177 TYR H H 1 9.417 . . 1 . . . . . 207 TYR H . 52782 4 8 . 1 . 1 177 177 TYR N N 15 117.537 . . 1 . . . . . 207 TYR N . 52782 4 9 . 1 . 1 187 187 TYR H H 1 8.228 . . 1 . . . . . 217 TYR H . 52782 4 10 . 1 . 1 187 187 TYR N N 15 116.009 . . 1 . . . . . 217 TYR N . 52782 4 11 . 1 . 1 197 197 TYR H H 1 9.106 . . 1 . . . . . 227 TYR H . 52782 4 12 . 1 . 1 197 197 TYR N N 15 122.301 . . 1 . . . . . 227 TYR N . 52782 4 13 . 1 . 1 275 275 TYR H H 1 7.548 . . 1 . . . . . 333 TYR H . 52782 4 14 . 1 . 1 275 275 TYR N N 15 122.846 . . 1 . . . . . 333 TYR N . 52782 4 15 . 1 . 1 285 285 TYR H H 1 8.398 . . 1 . . . . . 343 TYR H . 52782 4 16 . 1 . 1 285 285 TYR N N 15 117.755 . . 1 . . . . . 343 TYR N . 52782 4 stop_ save_