data_51131 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51131 _Entry.Title ; Resonance assignment of the isoleucine delta1 methyl groups for beta-arrestin 1 cysteine-less mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-10-11 _Entry.Accession_date 2021-10-11 _Entry.Last_release_date 2021-10-11 _Entry.Original_release_date 2021-10-11 _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 Yutaro Shiraishi . . . . 51131 2 Ichio Shimada . . . . 51131 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51131 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 51131 '1H chemical shifts' 45 51131 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-05-26 2021-10-11 update BMRB 'update entry citation' 51131 1 . . 2021-12-07 2021-10-11 original author 'original release' 51131 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51131 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34887409 _Citation.DOI 10.1038/s41467-021-27482-3 _Citation.Full_citation . _Citation.Title ; Biphasic activation of beta-arrestin 1 upon interaction with a GPCR revealed by methyl-TROSY NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 7158 _Citation.Page_last 7158 _Citation.Year 2021 _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 Yutaro Shiraishi . . . . 51131 1 2 Yutaka Kofuku . . . . 51131 1 3 Takumi Ueda . . . . 51131 1 4 Shubhi Pandey . . . . 51131 1 5 Hemlata Dwivedi-Agnihotri . . . . 51131 1 6 Arun Shukla . . . . 51131 1 7 Ichio Shimada . . . . 51131 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51131 _Assembly.ID 1 _Assembly.Name 'beta-arrestin 1 cycteine-less mutant' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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 'beta-arrestin 1 cyctsine-less mutant' 1 $entity_1 . . yes native no no . . . 51131 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51131 _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 ; GMGDKGTRVFKKASPNGKLT VYLGKRDFVDHIDLVDPVDG VVLVDPEYLKERRVYVTLTV AFRYGREDLDVLGLTFRKDL FVANVQSFPPAPEDKKPLTR LQERLIKKLGEHAYPFTFEI PPNLPSSVTLQPGPEDTGKA LGVDYEVKAFVAENLEEKIH KRNSVRLVIRKVQYAPERPG PQPTAETTRQFLMSDKPLHL EASLDKEIYYHGEPISVNVH VTNNTNKTVKKIKISVRQYA DIVLFNTAQYKVPVAMEEAD DTVAPSSTFSKVYTLTPFLA NNREKRGLALDGKLKHEDTN LASSTLLREGANREILGIIV SYKVKVKLVVSRGGLLGDLA SSDVAVELPFTLMHPKPKEE PPHREVPENETPVDTNLIEL DTNDDDIVFEDFARQRLKGM KDDKEEEEDGTGSPQLNNR ; _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 419 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 0 GLY . 51131 1 2 1 MET . 51131 1 3 2 GLY . 51131 1 4 3 ASP . 51131 1 5 4 LYS . 51131 1 6 5 GLY . 51131 1 7 6 THR . 51131 1 8 7 ARG . 51131 1 9 8 VAL . 51131 1 10 9 PHE . 51131 1 11 10 LYS . 51131 1 12 11 LYS . 51131 1 13 12 ALA . 51131 1 14 13 SER . 51131 1 15 14 PRO . 51131 1 16 15 ASN . 51131 1 17 16 GLY . 51131 1 18 17 LYS . 51131 1 19 18 LEU . 51131 1 20 19 THR . 51131 1 21 20 VAL . 51131 1 22 21 TYR . 51131 1 23 22 LEU . 51131 1 24 23 GLY . 51131 1 25 24 LYS . 51131 1 26 25 ARG . 51131 1 27 26 ASP . 51131 1 28 27 PHE . 51131 1 29 28 VAL . 51131 1 30 29 ASP . 51131 1 31 30 HIS . 51131 1 32 31 ILE . 51131 1 33 32 ASP . 51131 1 34 33 LEU . 51131 1 35 34 VAL . 51131 1 36 35 ASP . 51131 1 37 36 PRO . 51131 1 38 37 VAL . 51131 1 39 38 ASP . 51131 1 40 39 GLY . 51131 1 41 40 VAL . 51131 1 42 41 VAL . 51131 1 43 42 LEU . 51131 1 44 43 VAL . 51131 1 45 44 ASP . 51131 1 46 45 PRO . 51131 1 47 46 GLU . 51131 1 48 47 TYR . 51131 1 49 48 LEU . 51131 1 50 49 LYS . 51131 1 51 50 GLU . 51131 1 52 51 ARG . 51131 1 53 52 ARG . 51131 1 54 53 VAL . 51131 1 55 54 TYR . 51131 1 56 55 VAL . 51131 1 57 56 THR . 51131 1 58 57 LEU . 51131 1 59 58 THR . 51131 1 60 59 VAL . 51131 1 61 60 ALA . 51131 1 62 61 PHE . 51131 1 63 62 ARG . 51131 1 64 63 TYR . 51131 1 65 64 GLY . 51131 1 66 65 ARG . 51131 1 67 66 GLU . 51131 1 68 67 ASP . 51131 1 69 68 LEU . 51131 1 70 69 ASP . 51131 1 71 70 VAL . 51131 1 72 71 LEU . 51131 1 73 72 GLY . 51131 1 74 73 LEU . 51131 1 75 74 THR . 51131 1 76 75 PHE . 51131 1 77 76 ARG . 51131 1 78 77 LYS . 51131 1 79 78 ASP . 51131 1 80 79 LEU . 51131 1 81 80 PHE . 51131 1 82 81 VAL . 51131 1 83 82 ALA . 51131 1 84 83 ASN . 51131 1 85 84 VAL . 51131 1 86 85 GLN . 51131 1 87 86 SER . 51131 1 88 87 PHE . 51131 1 89 88 PRO . 51131 1 90 89 PRO . 51131 1 91 90 ALA . 51131 1 92 91 PRO . 51131 1 93 92 GLU . 51131 1 94 93 ASP . 51131 1 95 94 LYS . 51131 1 96 95 LYS . 51131 1 97 96 PRO . 51131 1 98 97 LEU . 51131 1 99 98 THR . 51131 1 100 99 ARG . 51131 1 101 100 LEU . 51131 1 102 101 GLN . 51131 1 103 102 GLU . 51131 1 104 103 ARG . 51131 1 105 104 LEU . 51131 1 106 105 ILE . 51131 1 107 106 LYS . 51131 1 108 107 LYS . 51131 1 109 108 LEU . 51131 1 110 109 GLY . 51131 1 111 110 GLU . 51131 1 112 111 HIS . 51131 1 113 112 ALA . 51131 1 114 113 TYR . 51131 1 115 114 PRO . 51131 1 116 115 PHE . 51131 1 117 116 THR . 51131 1 118 117 PHE . 51131 1 119 118 GLU . 51131 1 120 119 ILE . 51131 1 121 120 PRO . 51131 1 122 121 PRO . 51131 1 123 122 ASN . 51131 1 124 123 LEU . 51131 1 125 124 PRO . 51131 1 126 125 SER . 51131 1 127 126 SER . 51131 1 128 127 VAL . 51131 1 129 128 THR . 51131 1 130 129 LEU . 51131 1 131 130 GLN . 51131 1 132 131 PRO . 51131 1 133 132 GLY . 51131 1 134 133 PRO . 51131 1 135 134 GLU . 51131 1 136 135 ASP . 51131 1 137 136 THR . 51131 1 138 137 GLY . 51131 1 139 138 LYS . 51131 1 140 139 ALA . 51131 1 141 140 LEU . 51131 1 142 141 GLY . 51131 1 143 142 VAL . 51131 1 144 143 ASP . 51131 1 145 144 TYR . 51131 1 146 145 GLU . 51131 1 147 146 VAL . 51131 1 148 147 LYS . 51131 1 149 148 ALA . 51131 1 150 149 PHE . 51131 1 151 150 VAL . 51131 1 152 151 ALA . 51131 1 153 152 GLU . 51131 1 154 153 ASN . 51131 1 155 154 LEU . 51131 1 156 155 GLU . 51131 1 157 156 GLU . 51131 1 158 157 LYS . 51131 1 159 158 ILE . 51131 1 160 159 HIS . 51131 1 161 160 LYS . 51131 1 162 161 ARG . 51131 1 163 162 ASN . 51131 1 164 163 SER . 51131 1 165 164 VAL . 51131 1 166 165 ARG . 51131 1 167 166 LEU . 51131 1 168 167 VAL . 51131 1 169 168 ILE . 51131 1 170 169 ARG . 51131 1 171 170 LYS . 51131 1 172 171 VAL . 51131 1 173 172 GLN . 51131 1 174 173 TYR . 51131 1 175 174 ALA . 51131 1 176 175 PRO . 51131 1 177 176 GLU . 51131 1 178 177 ARG . 51131 1 179 178 PRO . 51131 1 180 179 GLY . 51131 1 181 180 PRO . 51131 1 182 181 GLN . 51131 1 183 182 PRO . 51131 1 184 183 THR . 51131 1 185 184 ALA . 51131 1 186 185 GLU . 51131 1 187 186 THR . 51131 1 188 187 THR . 51131 1 189 188 ARG . 51131 1 190 189 GLN . 51131 1 191 190 PHE . 51131 1 192 191 LEU . 51131 1 193 192 MET . 51131 1 194 193 SER . 51131 1 195 194 ASP . 51131 1 196 195 LYS . 51131 1 197 196 PRO . 51131 1 198 197 LEU . 51131 1 199 198 HIS . 51131 1 200 199 LEU . 51131 1 201 200 GLU . 51131 1 202 201 ALA . 51131 1 203 202 SER . 51131 1 204 203 LEU . 51131 1 205 204 ASP . 51131 1 206 205 LYS . 51131 1 207 206 GLU . 51131 1 208 207 ILE . 51131 1 209 208 TYR . 51131 1 210 209 TYR . 51131 1 211 210 HIS . 51131 1 212 211 GLY . 51131 1 213 212 GLU . 51131 1 214 213 PRO . 51131 1 215 214 ILE . 51131 1 216 215 SER . 51131 1 217 216 VAL . 51131 1 218 217 ASN . 51131 1 219 218 VAL . 51131 1 220 219 HIS . 51131 1 221 220 VAL . 51131 1 222 221 THR . 51131 1 223 222 ASN . 51131 1 224 223 ASN . 51131 1 225 224 THR . 51131 1 226 225 ASN . 51131 1 227 226 LYS . 51131 1 228 227 THR . 51131 1 229 228 VAL . 51131 1 230 229 LYS . 51131 1 231 230 LYS . 51131 1 232 231 ILE . 51131 1 233 232 LYS . 51131 1 234 233 ILE . 51131 1 235 234 SER . 51131 1 236 235 VAL . 51131 1 237 236 ARG . 51131 1 238 237 GLN . 51131 1 239 238 TYR . 51131 1 240 239 ALA . 51131 1 241 240 ASP . 51131 1 242 241 ILE . 51131 1 243 242 VAL . 51131 1 244 243 LEU . 51131 1 245 244 PHE . 51131 1 246 245 ASN . 51131 1 247 246 THR . 51131 1 248 247 ALA . 51131 1 249 248 GLN . 51131 1 250 249 TYR . 51131 1 251 250 LYS . 51131 1 252 251 VAL . 51131 1 253 252 PRO . 51131 1 254 253 VAL . 51131 1 255 254 ALA . 51131 1 256 255 MET . 51131 1 257 256 GLU . 51131 1 258 257 GLU . 51131 1 259 258 ALA . 51131 1 260 259 ASP . 51131 1 261 260 ASP . 51131 1 262 261 THR . 51131 1 263 262 VAL . 51131 1 264 263 ALA . 51131 1 265 264 PRO . 51131 1 266 265 SER . 51131 1 267 266 SER . 51131 1 268 267 THR . 51131 1 269 268 PHE . 51131 1 270 269 SER . 51131 1 271 270 LYS . 51131 1 272 271 VAL . 51131 1 273 272 TYR . 51131 1 274 273 THR . 51131 1 275 274 LEU . 51131 1 276 275 THR . 51131 1 277 276 PRO . 51131 1 278 277 PHE . 51131 1 279 278 LEU . 51131 1 280 279 ALA . 51131 1 281 280 ASN . 51131 1 282 281 ASN . 51131 1 283 282 ARG . 51131 1 284 283 GLU . 51131 1 285 284 LYS . 51131 1 286 285 ARG . 51131 1 287 286 GLY . 51131 1 288 287 LEU . 51131 1 289 288 ALA . 51131 1 290 289 LEU . 51131 1 291 290 ASP . 51131 1 292 291 GLY . 51131 1 293 292 LYS . 51131 1 294 293 LEU . 51131 1 295 294 LYS . 51131 1 296 295 HIS . 51131 1 297 296 GLU . 51131 1 298 297 ASP . 51131 1 299 298 THR . 51131 1 300 299 ASN . 51131 1 301 300 LEU . 51131 1 302 301 ALA . 51131 1 303 302 SER . 51131 1 304 303 SER . 51131 1 305 304 THR . 51131 1 306 305 LEU . 51131 1 307 306 LEU . 51131 1 308 307 ARG . 51131 1 309 308 GLU . 51131 1 310 309 GLY . 51131 1 311 310 ALA . 51131 1 312 311 ASN . 51131 1 313 312 ARG . 51131 1 314 313 GLU . 51131 1 315 314 ILE . 51131 1 316 315 LEU . 51131 1 317 316 GLY . 51131 1 318 317 ILE . 51131 1 319 318 ILE . 51131 1 320 319 VAL . 51131 1 321 320 SER . 51131 1 322 321 TYR . 51131 1 323 322 LYS . 51131 1 324 323 VAL . 51131 1 325 324 LYS . 51131 1 326 325 VAL . 51131 1 327 326 LYS . 51131 1 328 327 LEU . 51131 1 329 328 VAL . 51131 1 330 329 VAL . 51131 1 331 330 SER . 51131 1 332 331 ARG . 51131 1 333 332 GLY . 51131 1 334 333 GLY . 51131 1 335 334 LEU . 51131 1 336 335 LEU . 51131 1 337 336 GLY . 51131 1 338 337 ASP . 51131 1 339 338 LEU . 51131 1 340 339 ALA . 51131 1 341 340 SER . 51131 1 342 341 SER . 51131 1 343 342 ASP . 51131 1 344 343 VAL . 51131 1 345 344 ALA . 51131 1 346 345 VAL . 51131 1 347 346 GLU . 51131 1 348 347 LEU . 51131 1 349 348 PRO . 51131 1 350 349 PHE . 51131 1 351 350 THR . 51131 1 352 351 LEU . 51131 1 353 352 MET . 51131 1 354 353 HIS . 51131 1 355 354 PRO . 51131 1 356 355 LYS . 51131 1 357 356 PRO . 51131 1 358 357 LYS . 51131 1 359 358 GLU . 51131 1 360 359 GLU . 51131 1 361 360 PRO . 51131 1 362 361 PRO . 51131 1 363 362 HIS . 51131 1 364 363 ARG . 51131 1 365 364 GLU . 51131 1 366 365 VAL . 51131 1 367 366 PRO . 51131 1 368 367 GLU . 51131 1 369 368 ASN . 51131 1 370 369 GLU . 51131 1 371 370 THR . 51131 1 372 371 PRO . 51131 1 373 372 VAL . 51131 1 374 373 ASP . 51131 1 375 374 THR . 51131 1 376 375 ASN . 51131 1 377 376 LEU . 51131 1 378 377 ILE . 51131 1 379 378 GLU . 51131 1 380 379 LEU . 51131 1 381 380 ASP . 51131 1 382 381 THR . 51131 1 383 382 ASN . 51131 1 384 383 ASP . 51131 1 385 384 ASP . 51131 1 386 385 ASP . 51131 1 387 386 ILE . 51131 1 388 387 VAL . 51131 1 389 388 PHE . 51131 1 390 389 GLU . 51131 1 391 390 ASP . 51131 1 392 391 PHE . 51131 1 393 392 ALA . 51131 1 394 393 ARG . 51131 1 395 394 GLN . 51131 1 396 395 ARG . 51131 1 397 396 LEU . 51131 1 398 397 LYS . 51131 1 399 398 GLY . 51131 1 400 399 MET . 51131 1 401 400 LYS . 51131 1 402 401 ASP . 51131 1 403 402 ASP . 51131 1 404 403 LYS . 51131 1 405 404 GLU . 51131 1 406 405 GLU . 51131 1 407 406 GLU . 51131 1 408 407 GLU . 51131 1 409 408 ASP . 51131 1 410 409 GLY . 51131 1 411 410 THR . 51131 1 412 411 GLY . 51131 1 413 412 SER . 51131 1 414 413 PRO . 51131 1 415 414 GLN . 51131 1 416 415 LEU . 51131 1 417 416 ASN . 51131 1 418 417 ASN . 51131 1 419 418 ARG . 51131 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 . GLY 1 1 51131 1 . MET 2 2 51131 1 . GLY 3 3 51131 1 . ASP 4 4 51131 1 . LYS 5 5 51131 1 . GLY 6 6 51131 1 . THR 7 7 51131 1 . ARG 8 8 51131 1 . VAL 9 9 51131 1 . PHE 10 10 51131 1 . LYS 11 11 51131 1 . LYS 12 12 51131 1 . ALA 13 13 51131 1 . SER 14 14 51131 1 . PRO 15 15 51131 1 . ASN 16 16 51131 1 . GLY 17 17 51131 1 . LYS 18 18 51131 1 . LEU 19 19 51131 1 . THR 20 20 51131 1 . VAL 21 21 51131 1 . TYR 22 22 51131 1 . LEU 23 23 51131 1 . GLY 24 24 51131 1 . LYS 25 25 51131 1 . ARG 26 26 51131 1 . ASP 27 27 51131 1 . PHE 28 28 51131 1 . VAL 29 29 51131 1 . ASP 30 30 51131 1 . HIS 31 31 51131 1 . ILE 32 32 51131 1 . ASP 33 33 51131 1 . LEU 34 34 51131 1 . VAL 35 35 51131 1 . ASP 36 36 51131 1 . PRO 37 37 51131 1 . VAL 38 38 51131 1 . ASP 39 39 51131 1 . GLY 40 40 51131 1 . VAL 41 41 51131 1 . VAL 42 42 51131 1 . LEU 43 43 51131 1 . VAL 44 44 51131 1 . ASP 45 45 51131 1 . PRO 46 46 51131 1 . GLU 47 47 51131 1 . TYR 48 48 51131 1 . LEU 49 49 51131 1 . LYS 50 50 51131 1 . GLU 51 51 51131 1 . ARG 52 52 51131 1 . ARG 53 53 51131 1 . VAL 54 54 51131 1 . TYR 55 55 51131 1 . VAL 56 56 51131 1 . THR 57 57 51131 1 . LEU 58 58 51131 1 . THR 59 59 51131 1 . VAL 60 60 51131 1 . ALA 61 61 51131 1 . PHE 62 62 51131 1 . ARG 63 63 51131 1 . TYR 64 64 51131 1 . GLY 65 65 51131 1 . ARG 66 66 51131 1 . GLU 67 67 51131 1 . ASP 68 68 51131 1 . LEU 69 69 51131 1 . ASP 70 70 51131 1 . VAL 71 71 51131 1 . LEU 72 72 51131 1 . GLY 73 73 51131 1 . LEU 74 74 51131 1 . THR 75 75 51131 1 . PHE 76 76 51131 1 . ARG 77 77 51131 1 . LYS 78 78 51131 1 . ASP 79 79 51131 1 . LEU 80 80 51131 1 . PHE 81 81 51131 1 . VAL 82 82 51131 1 . ALA 83 83 51131 1 . ASN 84 84 51131 1 . VAL 85 85 51131 1 . GLN 86 86 51131 1 . SER 87 87 51131 1 . PHE 88 88 51131 1 . PRO 89 89 51131 1 . PRO 90 90 51131 1 . ALA 91 91 51131 1 . PRO 92 92 51131 1 . GLU 93 93 51131 1 . ASP 94 94 51131 1 . LYS 95 95 51131 1 . LYS 96 96 51131 1 . PRO 97 97 51131 1 . LEU 98 98 51131 1 . THR 99 99 51131 1 . ARG 100 100 51131 1 . LEU 101 101 51131 1 . GLN 102 102 51131 1 . GLU 103 103 51131 1 . ARG 104 104 51131 1 . LEU 105 105 51131 1 . ILE 106 106 51131 1 . LYS 107 107 51131 1 . LYS 108 108 51131 1 . LEU 109 109 51131 1 . GLY 110 110 51131 1 . GLU 111 111 51131 1 . HIS 112 112 51131 1 . ALA 113 113 51131 1 . TYR 114 114 51131 1 . PRO 115 115 51131 1 . PHE 116 116 51131 1 . THR 117 117 51131 1 . PHE 118 118 51131 1 . GLU 119 119 51131 1 . ILE 120 120 51131 1 . PRO 121 121 51131 1 . PRO 122 122 51131 1 . ASN 123 123 51131 1 . LEU 124 124 51131 1 . PRO 125 125 51131 1 . SER 126 126 51131 1 . SER 127 127 51131 1 . VAL 128 128 51131 1 . THR 129 129 51131 1 . LEU 130 130 51131 1 . GLN 131 131 51131 1 . PRO 132 132 51131 1 . GLY 133 133 51131 1 . PRO 134 134 51131 1 . GLU 135 135 51131 1 . ASP 136 136 51131 1 . THR 137 137 51131 1 . GLY 138 138 51131 1 . LYS 139 139 51131 1 . ALA 140 140 51131 1 . LEU 141 141 51131 1 . GLY 142 142 51131 1 . VAL 143 143 51131 1 . ASP 144 144 51131 1 . TYR 145 145 51131 1 . GLU 146 146 51131 1 . VAL 147 147 51131 1 . LYS 148 148 51131 1 . ALA 149 149 51131 1 . PHE 150 150 51131 1 . VAL 151 151 51131 1 . ALA 152 152 51131 1 . GLU 153 153 51131 1 . ASN 154 154 51131 1 . LEU 155 155 51131 1 . GLU 156 156 51131 1 . GLU 157 157 51131 1 . LYS 158 158 51131 1 . ILE 159 159 51131 1 . HIS 160 160 51131 1 . LYS 161 161 51131 1 . ARG 162 162 51131 1 . ASN 163 163 51131 1 . SER 164 164 51131 1 . VAL 165 165 51131 1 . ARG 166 166 51131 1 . LEU 167 167 51131 1 . VAL 168 168 51131 1 . ILE 169 169 51131 1 . ARG 170 170 51131 1 . LYS 171 171 51131 1 . VAL 172 172 51131 1 . GLN 173 173 51131 1 . TYR 174 174 51131 1 . ALA 175 175 51131 1 . PRO 176 176 51131 1 . GLU 177 177 51131 1 . ARG 178 178 51131 1 . PRO 179 179 51131 1 . GLY 180 180 51131 1 . PRO 181 181 51131 1 . GLN 182 182 51131 1 . PRO 183 183 51131 1 . THR 184 184 51131 1 . ALA 185 185 51131 1 . GLU 186 186 51131 1 . THR 187 187 51131 1 . THR 188 188 51131 1 . ARG 189 189 51131 1 . GLN 190 190 51131 1 . PHE 191 191 51131 1 . LEU 192 192 51131 1 . MET 193 193 51131 1 . SER 194 194 51131 1 . ASP 195 195 51131 1 . LYS 196 196 51131 1 . PRO 197 197 51131 1 . LEU 198 198 51131 1 . HIS 199 199 51131 1 . LEU 200 200 51131 1 . GLU 201 201 51131 1 . ALA 202 202 51131 1 . SER 203 203 51131 1 . LEU 204 204 51131 1 . ASP 205 205 51131 1 . LYS 206 206 51131 1 . GLU 207 207 51131 1 . ILE 208 208 51131 1 . TYR 209 209 51131 1 . TYR 210 210 51131 1 . HIS 211 211 51131 1 . GLY 212 212 51131 1 . GLU 213 213 51131 1 . PRO 214 214 51131 1 . ILE 215 215 51131 1 . SER 216 216 51131 1 . VAL 217 217 51131 1 . ASN 218 218 51131 1 . VAL 219 219 51131 1 . HIS 220 220 51131 1 . VAL 221 221 51131 1 . THR 222 222 51131 1 . ASN 223 223 51131 1 . ASN 224 224 51131 1 . THR 225 225 51131 1 . ASN 226 226 51131 1 . LYS 227 227 51131 1 . THR 228 228 51131 1 . VAL 229 229 51131 1 . LYS 230 230 51131 1 . LYS 231 231 51131 1 . ILE 232 232 51131 1 . LYS 233 233 51131 1 . ILE 234 234 51131 1 . SER 235 235 51131 1 . VAL 236 236 51131 1 . ARG 237 237 51131 1 . GLN 238 238 51131 1 . TYR 239 239 51131 1 . ALA 240 240 51131 1 . ASP 241 241 51131 1 . ILE 242 242 51131 1 . VAL 243 243 51131 1 . LEU 244 244 51131 1 . PHE 245 245 51131 1 . ASN 246 246 51131 1 . THR 247 247 51131 1 . ALA 248 248 51131 1 . GLN 249 249 51131 1 . TYR 250 250 51131 1 . LYS 251 251 51131 1 . VAL 252 252 51131 1 . PRO 253 253 51131 1 . VAL 254 254 51131 1 . ALA 255 255 51131 1 . MET 256 256 51131 1 . GLU 257 257 51131 1 . GLU 258 258 51131 1 . ALA 259 259 51131 1 . ASP 260 260 51131 1 . ASP 261 261 51131 1 . THR 262 262 51131 1 . VAL 263 263 51131 1 . ALA 264 264 51131 1 . PRO 265 265 51131 1 . SER 266 266 51131 1 . SER 267 267 51131 1 . THR 268 268 51131 1 . PHE 269 269 51131 1 . SER 270 270 51131 1 . LYS 271 271 51131 1 . VAL 272 272 51131 1 . TYR 273 273 51131 1 . THR 274 274 51131 1 . LEU 275 275 51131 1 . THR 276 276 51131 1 . PRO 277 277 51131 1 . PHE 278 278 51131 1 . LEU 279 279 51131 1 . ALA 280 280 51131 1 . ASN 281 281 51131 1 . ASN 282 282 51131 1 . ARG 283 283 51131 1 . GLU 284 284 51131 1 . LYS 285 285 51131 1 . ARG 286 286 51131 1 . GLY 287 287 51131 1 . LEU 288 288 51131 1 . ALA 289 289 51131 1 . LEU 290 290 51131 1 . ASP 291 291 51131 1 . GLY 292 292 51131 1 . LYS 293 293 51131 1 . LEU 294 294 51131 1 . LYS 295 295 51131 1 . HIS 296 296 51131 1 . GLU 297 297 51131 1 . ASP 298 298 51131 1 . THR 299 299 51131 1 . ASN 300 300 51131 1 . LEU 301 301 51131 1 . ALA 302 302 51131 1 . SER 303 303 51131 1 . SER 304 304 51131 1 . THR 305 305 51131 1 . LEU 306 306 51131 1 . LEU 307 307 51131 1 . ARG 308 308 51131 1 . GLU 309 309 51131 1 . GLY 310 310 51131 1 . ALA 311 311 51131 1 . ASN 312 312 51131 1 . ARG 313 313 51131 1 . GLU 314 314 51131 1 . ILE 315 315 51131 1 . LEU 316 316 51131 1 . GLY 317 317 51131 1 . ILE 318 318 51131 1 . ILE 319 319 51131 1 . VAL 320 320 51131 1 . SER 321 321 51131 1 . TYR 322 322 51131 1 . LYS 323 323 51131 1 . VAL 324 324 51131 1 . LYS 325 325 51131 1 . VAL 326 326 51131 1 . LYS 327 327 51131 1 . LEU 328 328 51131 1 . VAL 329 329 51131 1 . VAL 330 330 51131 1 . SER 331 331 51131 1 . ARG 332 332 51131 1 . GLY 333 333 51131 1 . GLY 334 334 51131 1 . LEU 335 335 51131 1 . LEU 336 336 51131 1 . GLY 337 337 51131 1 . ASP 338 338 51131 1 . LEU 339 339 51131 1 . ALA 340 340 51131 1 . SER 341 341 51131 1 . SER 342 342 51131 1 . ASP 343 343 51131 1 . VAL 344 344 51131 1 . ALA 345 345 51131 1 . VAL 346 346 51131 1 . GLU 347 347 51131 1 . LEU 348 348 51131 1 . PRO 349 349 51131 1 . PHE 350 350 51131 1 . THR 351 351 51131 1 . LEU 352 352 51131 1 . MET 353 353 51131 1 . HIS 354 354 51131 1 . PRO 355 355 51131 1 . LYS 356 356 51131 1 . PRO 357 357 51131 1 . LYS 358 358 51131 1 . GLU 359 359 51131 1 . GLU 360 360 51131 1 . PRO 361 361 51131 1 . PRO 362 362 51131 1 . HIS 363 363 51131 1 . ARG 364 364 51131 1 . GLU 365 365 51131 1 . VAL 366 366 51131 1 . PRO 367 367 51131 1 . GLU 368 368 51131 1 . ASN 369 369 51131 1 . GLU 370 370 51131 1 . THR 371 371 51131 1 . PRO 372 372 51131 1 . VAL 373 373 51131 1 . ASP 374 374 51131 1 . THR 375 375 51131 1 . ASN 376 376 51131 1 . LEU 377 377 51131 1 . ILE 378 378 51131 1 . GLU 379 379 51131 1 . LEU 380 380 51131 1 . ASP 381 381 51131 1 . THR 382 382 51131 1 . ASN 383 383 51131 1 . ASP 384 384 51131 1 . ASP 385 385 51131 1 . ASP 386 386 51131 1 . ILE 387 387 51131 1 . VAL 388 388 51131 1 . PHE 389 389 51131 1 . GLU 390 390 51131 1 . ASP 391 391 51131 1 . PHE 392 392 51131 1 . ALA 393 393 51131 1 . ARG 394 394 51131 1 . GLN 395 395 51131 1 . ARG 396 396 51131 1 . LEU 397 397 51131 1 . LYS 398 398 51131 1 . GLY 399 399 51131 1 . MET 400 400 51131 1 . LYS 401 401 51131 1 . ASP 402 402 51131 1 . ASP 403 403 51131 1 . LYS 404 404 51131 1 . GLU 405 405 51131 1 . GLU 406 406 51131 1 . GLU 407 407 51131 1 . GLU 408 408 51131 1 . ASP 409 409 51131 1 . GLY 410 410 51131 1 . THR 411 411 51131 1 . GLY 412 412 51131 1 . SER 413 413 51131 1 . PRO 414 414 51131 1 . GLN 415 415 51131 1 . LEU 416 416 51131 1 . ASN 417 417 51131 1 . ASN 418 418 51131 1 . ARG 419 419 51131 1 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 51131 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51131 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 51131 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pTrcHisB . . . 51131 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51131 _Sample.ID 1 _Sample.Name 'beta-arrestin 1 cysteine-less mutant' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'beta-arrestin 1 cycteine-less mutant' '[U-2H; 13CD,1HD-Ile]' . . 1 $entity_1 . . 15 . . uM . . . . 51131 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51131 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51131 1 4 D2O [U-2H] . . . . . . 100 . . % . . . . 51131 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51131 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample condition 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 7.2 . pH 51131 1 pressure 1 . atm 51131 1 temperature 298 . K 51131 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51131 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51131 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51131 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 51131 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 51131 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE 800 III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51131 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC/HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51131 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 51131 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shhift_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 C 13 DSS 'methyl carbon' . . . . ppm 0 external direct 1 . . . . . 51131 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51131 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 51131 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shift_list_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC/HMQC' . . . 51131 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 . . 51131 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 32 32 ILE HD11 H 1 0.943 0.007 . 1 . . . . . 31 I HD1 . 51131 1 2 . 1 . 1 32 32 ILE HD12 H 1 0.943 0.007 . 1 . . . . . 31 I HD1 . 51131 1 3 . 1 . 1 32 32 ILE HD13 H 1 0.943 0.007 . 1 . . . . . 31 I HD1 . 51131 1 4 . 1 . 1 32 32 ILE CD1 C 13 13.074 0.008 . 1 . . . . . 31 I CD1 . 51131 1 5 . 1 . 1 106 106 ILE HD11 H 1 0.665 0.007 . 1 . . . . . 105 I HD1 . 51131 1 6 . 1 . 1 106 106 ILE HD12 H 1 0.665 0.007 . 1 . . . . . 105 I HD1 . 51131 1 7 . 1 . 1 106 106 ILE HD13 H 1 0.665 0.007 . 1 . . . . . 105 I HD1 . 51131 1 8 . 1 . 1 106 106 ILE CD1 C 13 13.949 0.008 . 1 . . . . . 105 I CD1 . 51131 1 9 . 1 . 1 120 120 ILE HD11 H 1 0.637 0.007 . 1 . . . . . 119 I HD1 . 51131 1 10 . 1 . 1 120 120 ILE HD12 H 1 0.637 0.007 . 1 . . . . . 119 I HD1 . 51131 1 11 . 1 . 1 120 120 ILE HD13 H 1 0.637 0.007 . 1 . . . . . 119 I HD1 . 51131 1 12 . 1 . 1 120 120 ILE CD1 C 13 12.199 0.008 . 1 . . . . . 119 I CD1 . 51131 1 13 . 1 . 1 159 159 ILE HD11 H 1 0.340 0.007 . 1 . . . . . 158 I HD1 . 51131 1 14 . 1 . 1 159 159 ILE HD12 H 1 0.340 0.007 . 1 . . . . . 158 I HD1 . 51131 1 15 . 1 . 1 159 159 ILE HD13 H 1 0.340 0.007 . 1 . . . . . 158 I HD1 . 51131 1 16 . 1 . 1 159 159 ILE CD1 C 13 12.261 0.008 . 1 . . . . . 158 I CD1 . 51131 1 17 . 1 . 1 169 169 ILE HD11 H 1 0.485 0.007 . 1 . . . . . 168 I HD1 . 51131 1 18 . 1 . 1 169 169 ILE HD12 H 1 0.485 0.007 . 1 . . . . . 168 I HD1 . 51131 1 19 . 1 . 1 169 169 ILE HD13 H 1 0.485 0.007 . 1 . . . . . 168 I HD1 . 51131 1 20 . 1 . 1 169 169 ILE CD1 C 13 13.761 0.008 . 1 . . . . . 168 I CD1 . 51131 1 21 . 1 . 1 208 208 ILE HD11 H 1 0.645 0.007 . 1 . . . . . 207 I HD1 . 51131 1 22 . 1 . 1 208 208 ILE HD12 H 1 0.645 0.007 . 1 . . . . . 207 I HD1 . 51131 1 23 . 1 . 1 208 208 ILE HD13 H 1 0.645 0.007 . 1 . . . . . 207 I HD1 . 51131 1 24 . 1 . 1 208 208 ILE CD1 C 13 13.261 0.008 . 1 . . . . . 207 I CD1 . 51131 1 25 . 1 . 1 215 215 ILE HD11 H 1 -0.540 0.007 . 1 . . . . . 214 I HD1 . 51131 1 26 . 1 . 1 215 215 ILE HD12 H 1 -0.540 0.007 . 1 . . . . . 214 I HD1 . 51131 1 27 . 1 . 1 215 215 ILE HD13 H 1 -0.540 0.007 . 1 . . . . . 214 I HD1 . 51131 1 28 . 1 . 1 215 215 ILE CD1 C 13 14.261 0.008 . 1 . . . . . 214 I CD1 . 51131 1 29 . 1 . 1 232 232 ILE HD11 H 1 0.578 0.007 . 1 . . . . . 231 I HD1 . 51131 1 30 . 1 . 1 232 232 ILE HD12 H 1 0.578 0.007 . 1 . . . . . 231 I HD1 . 51131 1 31 . 1 . 1 232 232 ILE HD13 H 1 0.578 0.007 . 1 . . . . . 231 I HD1 . 51131 1 32 . 1 . 1 232 232 ILE CD1 C 13 12.699 0.008 . 1 . . . . . 231 I CD1 . 51131 1 33 . 1 . 1 234 234 ILE HD11 H 1 0.082 0.007 . 1 . . . . . 233 I HD1 . 51131 1 34 . 1 . 1 234 234 ILE HD12 H 1 0.082 0.007 . 1 . . . . . 233 I HD1 . 51131 1 35 . 1 . 1 234 234 ILE HD13 H 1 0.082 0.007 . 1 . . . . . 233 I HD1 . 51131 1 36 . 1 . 1 234 234 ILE CD1 C 13 14.011 0.008 . 1 . . . . . 233 I CD1 . 51131 1 37 . 1 . 1 242 242 ILE HD11 H 1 1.001 0.007 . 1 . . . . . 241 I HD1 . 51131 1 38 . 1 . 1 242 242 ILE HD12 H 1 1.001 0.007 . 1 . . . . . 241 I HD1 . 51131 1 39 . 1 . 1 242 242 ILE HD13 H 1 1.001 0.007 . 1 . . . . . 241 I HD1 . 51131 1 40 . 1 . 1 242 242 ILE CD1 C 13 13.386 0.008 . 1 . . . . . 241 I CD1 . 51131 1 41 . 1 . 1 315 315 ILE HD11 H 1 0.911 0.007 . 1 . . . . . 314 I HD1 . 51131 1 42 . 1 . 1 315 315 ILE HD12 H 1 0.911 0.007 . 1 . . . . . 314 I HD1 . 51131 1 43 . 1 . 1 315 315 ILE HD13 H 1 0.911 0.007 . 1 . . . . . 314 I HD1 . 51131 1 44 . 1 . 1 315 315 ILE CD1 C 13 13.324 0.008 . 1 . . . . . 314 I CD1 . 51131 1 45 . 1 . 1 318 318 ILE HD11 H 1 0.837 0.007 . 1 . . . . . 317 I HD1 . 51131 1 46 . 1 . 1 318 318 ILE HD12 H 1 0.837 0.007 . 1 . . . . . 317 I HD1 . 51131 1 47 . 1 . 1 318 318 ILE HD13 H 1 0.837 0.007 . 1 . . . . . 317 I HD1 . 51131 1 48 . 1 . 1 318 318 ILE CD1 C 13 14.824 0.008 . 1 . . . . . 317 I CD1 . 51131 1 49 . 1 . 1 319 319 ILE HD11 H 1 0.803 0.007 . 1 . . . . . 318 I HD1 . 51131 1 50 . 1 . 1 319 319 ILE HD12 H 1 0.803 0.007 . 1 . . . . . 318 I HD1 . 51131 1 51 . 1 . 1 319 319 ILE HD13 H 1 0.803 0.007 . 1 . . . . . 318 I HD1 . 51131 1 52 . 1 . 1 319 319 ILE CD1 C 13 12.777 0.008 . 1 . . . . . 318 I CD1 . 51131 1 53 . 1 . 1 378 378 ILE HD11 H 1 0.817 0.007 . 1 . . . . . 377 I HD1 . 51131 1 54 . 1 . 1 378 378 ILE HD12 H 1 0.817 0.007 . 1 . . . . . 377 I HD1 . 51131 1 55 . 1 . 1 378 378 ILE HD13 H 1 0.817 0.007 . 1 . . . . . 377 I HD1 . 51131 1 56 . 1 . 1 378 378 ILE CD1 C 13 12.636 0.008 . 1 . . . . . 377 I CD1 . 51131 1 57 . 1 . 1 387 387 ILE HD11 H 1 0.539 0.007 . 1 . . . . . 386 I HD1 . 51131 1 58 . 1 . 1 387 387 ILE HD12 H 1 0.539 0.007 . 1 . . . . . 386 I HD1 . 51131 1 59 . 1 . 1 387 387 ILE HD13 H 1 0.539 0.007 . 1 . . . . . 386 I HD1 . 51131 1 60 . 1 . 1 387 387 ILE CD1 C 13 12.761 0.008 . 1 . . . . . 386 I CD1 . 51131 1 stop_ save_