data_51926 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51926 _Entry.Title ; Assignment of Ile d-methyl groups of apo a1B-AR-B1D1 at 298K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-18 _Entry.Accession_date 2023-04-18 _Entry.Last_release_date 2023-04-18 _Entry.Original_release_date 2023-04-18 _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 Christian Baumann . . . 0000-0001-5419-9631 51926 2 Wan-Chin Chiang . . . 0009-0008-2799-9631 51926 3 Renato Valsecchi . . . 0009-0006-6044-924X 51926 4 Simon Jurt . . . 0000-0002-6016-8505 51926 5 Mattia Deluigi . . . 0000-0001-9132-2774 51926 6 Matthias Schuster . . . 0000-0002-3008-3957 51926 7 Andreas Pluckthun . . . 0000-0003-4191-5306 51926 8 Oliver Zerbe . . . 0000-0003-0475-438X 51926 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Chemistry; UZH' . 51926 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 51926 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 51926 '1H chemical shifts' 42 51926 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 . . 2023-11-06 2023-04-18 update BMRB 'update entry citation' 51926 1 . . 2023-10-13 2023-04-18 original author 'original release' 51926 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51922 ; Order parameters of Ile d-, Leu d-, and Val g-methyl groups, and assignment of Ile d-methyl groups of prazosin-bound a1B-AR-B1D1 at 320K ; 51926 BMRB 51923 ; Order parameters of Ile d-, Leu d-, and Val g-methyl groups, and assignment of Ile d-methyl groups of tamsulosin-bound a1B-AR-B1D1 at 320K ; 51926 BMRB 51924 ; Order parameters of Ile d-, Leu d-, and Val g-methyl groups, and assignment of Ile d-methyl groups of r-TIA-bound a1B-AR-B1D1 at 320K ; 51926 BMRB 51925 'Assignment of Ile d-methyl groups of prazosin-bound a1B-AR-B1D1 at 298K' 51926 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51926 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37805830 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Side-Chain Dynamics of the a1B -Adrenergic Receptor determined by NMR via Methyl Relaxation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 32 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 e4801 _Citation.Page_last e4801 _Citation.Year 2023 _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 Christian Baumann C. . . . 51926 1 2 Wan-Chin Chiang W. C. . . 51926 1 3 Renato Valsecchi R. . . . 51926 1 4 Simon Jurt S. . . . 51926 1 5 Mattia Deluigi M. . . . 51926 1 6 Matthias Schuster M. . . . 51926 1 7 'Karl Johan' Rosengren K. J. . . 51926 1 8 Andreas Pluckthun A. . . . 51926 1 9 Oliver Zerbe O. . . . 51926 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'sidechain dynamics GPCR methyl groups' 51926 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51926 _Assembly.ID 1 _Assembly.Name 'a1B-adrenergic receptor B1D1' _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 'apo a1B-AR-B1D1' 1 $entity_1 . . yes native yes no . . . 51926 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 88 88 SG . 1 . 1 CYS 165 165 SG . . . 118 CYS SG . . . 195 CYS SG 51926 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'G protein-coupled receptor, signalling protein' 51926 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51926 _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 ; GPGSSTLPQLDITRAISVGL VLGAFILFAIVGNILVILSV ACNRHLRTPTNYFIVNLAMA DLLLCFTVLPFSAALEVLGY WVLGRTFCDIWAAMDVLCCT ASILSLCAISIDRYIGVRYY LQYPTLVTRRKAILALLCVW VLSTVISIGPLLVWKEPAPN YDKVCGVTEEPFYALFSSLG SFYIPLAVILVMYCRVYIVA KRTTKNLEAKFSREKKAAKM LGIVVGMFILCWLPFFIALP LGSLFSTLKPPDAVFKVLLW LGYFNSCLNPIIYLCFSKEF KRAFVRILGCQCRGTRELEV LFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 303 _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 'With respect to wt a1B-AR: S95C, I116T, V124M, S150Y, S168C, G183V, D191Y, E194V, T295M, V333L, F334L, P349L, S351F.' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'G protein-coupled receptor, signalling protein' 51926 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 31 GLY . 51926 1 2 32 PRO . 51926 1 3 33 GLY . 51926 1 4 34 SER . 51926 1 5 35 SER . 51926 1 6 36 THR . 51926 1 7 37 LEU . 51926 1 8 38 PRO . 51926 1 9 39 GLN . 51926 1 10 40 LEU . 51926 1 11 41 ASP . 51926 1 12 42 ILE . 51926 1 13 43 THR . 51926 1 14 44 ARG . 51926 1 15 45 ALA . 51926 1 16 46 ILE . 51926 1 17 47 SER . 51926 1 18 48 VAL . 51926 1 19 49 GLY . 51926 1 20 50 LEU . 51926 1 21 51 VAL . 51926 1 22 52 LEU . 51926 1 23 53 GLY . 51926 1 24 54 ALA . 51926 1 25 55 PHE . 51926 1 26 56 ILE . 51926 1 27 57 LEU . 51926 1 28 58 PHE . 51926 1 29 59 ALA . 51926 1 30 60 ILE . 51926 1 31 61 VAL . 51926 1 32 62 GLY . 51926 1 33 63 ASN . 51926 1 34 64 ILE . 51926 1 35 65 LEU . 51926 1 36 66 VAL . 51926 1 37 67 ILE . 51926 1 38 68 LEU . 51926 1 39 69 SER . 51926 1 40 70 VAL . 51926 1 41 71 ALA . 51926 1 42 72 CYS . 51926 1 43 73 ASN . 51926 1 44 74 ARG . 51926 1 45 75 HIS . 51926 1 46 76 LEU . 51926 1 47 77 ARG . 51926 1 48 78 THR . 51926 1 49 79 PRO . 51926 1 50 80 THR . 51926 1 51 81 ASN . 51926 1 52 82 TYR . 51926 1 53 83 PHE . 51926 1 54 84 ILE . 51926 1 55 85 VAL . 51926 1 56 86 ASN . 51926 1 57 87 LEU . 51926 1 58 88 ALA . 51926 1 59 89 MET . 51926 1 60 90 ALA . 51926 1 61 91 ASP . 51926 1 62 92 LEU . 51926 1 63 93 LEU . 51926 1 64 94 LEU . 51926 1 65 95 CYS . 51926 1 66 96 PHE . 51926 1 67 97 THR . 51926 1 68 98 VAL . 51926 1 69 99 LEU . 51926 1 70 100 PRO . 51926 1 71 101 PHE . 51926 1 72 102 SER . 51926 1 73 103 ALA . 51926 1 74 104 ALA . 51926 1 75 105 LEU . 51926 1 76 106 GLU . 51926 1 77 107 VAL . 51926 1 78 108 LEU . 51926 1 79 109 GLY . 51926 1 80 110 TYR . 51926 1 81 111 TRP . 51926 1 82 112 VAL . 51926 1 83 113 LEU . 51926 1 84 114 GLY . 51926 1 85 115 ARG . 51926 1 86 116 THR . 51926 1 87 117 PHE . 51926 1 88 118 CYS . 51926 1 89 119 ASP . 51926 1 90 120 ILE . 51926 1 91 121 TRP . 51926 1 92 122 ALA . 51926 1 93 123 ALA . 51926 1 94 124 MET . 51926 1 95 125 ASP . 51926 1 96 126 VAL . 51926 1 97 127 LEU . 51926 1 98 128 CYS . 51926 1 99 129 CYS . 51926 1 100 130 THR . 51926 1 101 131 ALA . 51926 1 102 132 SER . 51926 1 103 133 ILE . 51926 1 104 134 LEU . 51926 1 105 135 SER . 51926 1 106 136 LEU . 51926 1 107 137 CYS . 51926 1 108 138 ALA . 51926 1 109 139 ILE . 51926 1 110 140 SER . 51926 1 111 141 ILE . 51926 1 112 142 ASP . 51926 1 113 143 ARG . 51926 1 114 144 TYR . 51926 1 115 145 ILE . 51926 1 116 146 GLY . 51926 1 117 147 VAL . 51926 1 118 148 ARG . 51926 1 119 149 TYR . 51926 1 120 150 TYR . 51926 1 121 151 LEU . 51926 1 122 152 GLN . 51926 1 123 153 TYR . 51926 1 124 154 PRO . 51926 1 125 155 THR . 51926 1 126 156 LEU . 51926 1 127 157 VAL . 51926 1 128 158 THR . 51926 1 129 159 ARG . 51926 1 130 160 ARG . 51926 1 131 161 LYS . 51926 1 132 162 ALA . 51926 1 133 163 ILE . 51926 1 134 164 LEU . 51926 1 135 165 ALA . 51926 1 136 166 LEU . 51926 1 137 167 LEU . 51926 1 138 168 CYS . 51926 1 139 169 VAL . 51926 1 140 170 TRP . 51926 1 141 171 VAL . 51926 1 142 172 LEU . 51926 1 143 173 SER . 51926 1 144 174 THR . 51926 1 145 175 VAL . 51926 1 146 176 ILE . 51926 1 147 177 SER . 51926 1 148 178 ILE . 51926 1 149 179 GLY . 51926 1 150 180 PRO . 51926 1 151 181 LEU . 51926 1 152 182 LEU . 51926 1 153 183 VAL . 51926 1 154 184 TRP . 51926 1 155 185 LYS . 51926 1 156 186 GLU . 51926 1 157 187 PRO . 51926 1 158 188 ALA . 51926 1 159 189 PRO . 51926 1 160 190 ASN . 51926 1 161 191 TYR . 51926 1 162 192 ASP . 51926 1 163 193 LYS . 51926 1 164 194 VAL . 51926 1 165 195 CYS . 51926 1 166 196 GLY . 51926 1 167 197 VAL . 51926 1 168 198 THR . 51926 1 169 199 GLU . 51926 1 170 200 GLU . 51926 1 171 201 PRO . 51926 1 172 202 PHE . 51926 1 173 203 TYR . 51926 1 174 204 ALA . 51926 1 175 205 LEU . 51926 1 176 206 PHE . 51926 1 177 207 SER . 51926 1 178 208 SER . 51926 1 179 209 LEU . 51926 1 180 210 GLY . 51926 1 181 211 SER . 51926 1 182 212 PHE . 51926 1 183 213 TYR . 51926 1 184 214 ILE . 51926 1 185 215 PRO . 51926 1 186 216 LEU . 51926 1 187 217 ALA . 51926 1 188 218 VAL . 51926 1 189 219 ILE . 51926 1 190 220 LEU . 51926 1 191 221 VAL . 51926 1 192 222 MET . 51926 1 193 223 TYR . 51926 1 194 224 CYS . 51926 1 195 225 ARG . 51926 1 196 226 VAL . 51926 1 197 227 TYR . 51926 1 198 228 ILE . 51926 1 199 229 VAL . 51926 1 200 230 ALA . 51926 1 201 231 LYS . 51926 1 202 232 ARG . 51926 1 203 233 THR . 51926 1 204 234 THR . 51926 1 205 235 LYS . 51926 1 206 236 ASN . 51926 1 207 237 LEU . 51926 1 208 238 GLU . 51926 1 209 239 ALA . 51926 1 210 285 LYS . 51926 1 211 286 PHE . 51926 1 212 287 SER . 51926 1 213 288 ARG . 51926 1 214 289 GLU . 51926 1 215 290 LYS . 51926 1 216 291 LYS . 51926 1 217 292 ALA . 51926 1 218 293 ALA . 51926 1 219 294 LYS . 51926 1 220 295 MET . 51926 1 221 296 LEU . 51926 1 222 297 GLY . 51926 1 223 298 ILE . 51926 1 224 299 VAL . 51926 1 225 300 VAL . 51926 1 226 301 GLY . 51926 1 227 302 MET . 51926 1 228 303 PHE . 51926 1 229 304 ILE . 51926 1 230 305 LEU . 51926 1 231 306 CYS . 51926 1 232 307 TRP . 51926 1 233 308 LEU . 51926 1 234 309 PRO . 51926 1 235 310 PHE . 51926 1 236 311 PHE . 51926 1 237 312 ILE . 51926 1 238 313 ALA . 51926 1 239 314 LEU . 51926 1 240 315 PRO . 51926 1 241 316 LEU . 51926 1 242 317 GLY . 51926 1 243 318 SER . 51926 1 244 319 LEU . 51926 1 245 320 PHE . 51926 1 246 321 SER . 51926 1 247 322 THR . 51926 1 248 323 LEU . 51926 1 249 324 LYS . 51926 1 250 325 PRO . 51926 1 251 326 PRO . 51926 1 252 327 ASP . 51926 1 253 328 ALA . 51926 1 254 329 VAL . 51926 1 255 330 PHE . 51926 1 256 331 LYS . 51926 1 257 332 VAL . 51926 1 258 333 LEU . 51926 1 259 334 LEU . 51926 1 260 335 TRP . 51926 1 261 336 LEU . 51926 1 262 337 GLY . 51926 1 263 338 TYR . 51926 1 264 339 PHE . 51926 1 265 340 ASN . 51926 1 266 341 SER . 51926 1 267 342 CYS . 51926 1 268 343 LEU . 51926 1 269 344 ASN . 51926 1 270 345 PRO . 51926 1 271 346 ILE . 51926 1 272 347 ILE . 51926 1 273 348 TYR . 51926 1 274 349 LEU . 51926 1 275 350 CYS . 51926 1 276 351 PHE . 51926 1 277 352 SER . 51926 1 278 353 LYS . 51926 1 279 354 GLU . 51926 1 280 355 PHE . 51926 1 281 356 LYS . 51926 1 282 357 ARG . 51926 1 283 358 ALA . 51926 1 284 359 PHE . 51926 1 285 360 VAL . 51926 1 286 361 ARG . 51926 1 287 362 ILE . 51926 1 288 363 LEU . 51926 1 289 364 GLY . 51926 1 290 365 CYS . 51926 1 291 366 GLN . 51926 1 292 367 CYS . 51926 1 293 368 ARG . 51926 1 294 369 GLY . 51926 1 295 370 THR . 51926 1 296 371 ARG . 51926 1 297 372 GLU . 51926 1 298 373 LEU . 51926 1 299 374 GLU . 51926 1 300 375 VAL . 51926 1 301 376 LEU . 51926 1 302 377 PHE . 51926 1 303 378 GLN . 51926 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 51926 1 . PRO 2 2 51926 1 . GLY 3 3 51926 1 . SER 4 4 51926 1 . SER 5 5 51926 1 . THR 6 6 51926 1 . LEU 7 7 51926 1 . PRO 8 8 51926 1 . GLN 9 9 51926 1 . LEU 10 10 51926 1 . ASP 11 11 51926 1 . ILE 12 12 51926 1 . THR 13 13 51926 1 . ARG 14 14 51926 1 . ALA 15 15 51926 1 . ILE 16 16 51926 1 . SER 17 17 51926 1 . VAL 18 18 51926 1 . GLY 19 19 51926 1 . LEU 20 20 51926 1 . VAL 21 21 51926 1 . LEU 22 22 51926 1 . GLY 23 23 51926 1 . ALA 24 24 51926 1 . PHE 25 25 51926 1 . ILE 26 26 51926 1 . LEU 27 27 51926 1 . PHE 28 28 51926 1 . ALA 29 29 51926 1 . ILE 30 30 51926 1 . VAL 31 31 51926 1 . GLY 32 32 51926 1 . ASN 33 33 51926 1 . ILE 34 34 51926 1 . LEU 35 35 51926 1 . VAL 36 36 51926 1 . ILE 37 37 51926 1 . LEU 38 38 51926 1 . SER 39 39 51926 1 . VAL 40 40 51926 1 . ALA 41 41 51926 1 . CYS 42 42 51926 1 . ASN 43 43 51926 1 . ARG 44 44 51926 1 . HIS 45 45 51926 1 . LEU 46 46 51926 1 . ARG 47 47 51926 1 . THR 48 48 51926 1 . PRO 49 49 51926 1 . THR 50 50 51926 1 . ASN 51 51 51926 1 . TYR 52 52 51926 1 . PHE 53 53 51926 1 . ILE 54 54 51926 1 . VAL 55 55 51926 1 . ASN 56 56 51926 1 . LEU 57 57 51926 1 . ALA 58 58 51926 1 . MET 59 59 51926 1 . ALA 60 60 51926 1 . ASP 61 61 51926 1 . LEU 62 62 51926 1 . LEU 63 63 51926 1 . LEU 64 64 51926 1 . CYS 65 65 51926 1 . PHE 66 66 51926 1 . THR 67 67 51926 1 . VAL 68 68 51926 1 . LEU 69 69 51926 1 . PRO 70 70 51926 1 . PHE 71 71 51926 1 . SER 72 72 51926 1 . ALA 73 73 51926 1 . ALA 74 74 51926 1 . LEU 75 75 51926 1 . GLU 76 76 51926 1 . VAL 77 77 51926 1 . LEU 78 78 51926 1 . GLY 79 79 51926 1 . TYR 80 80 51926 1 . TRP 81 81 51926 1 . VAL 82 82 51926 1 . LEU 83 83 51926 1 . GLY 84 84 51926 1 . ARG 85 85 51926 1 . THR 86 86 51926 1 . PHE 87 87 51926 1 . CYS 88 88 51926 1 . ASP 89 89 51926 1 . ILE 90 90 51926 1 . TRP 91 91 51926 1 . ALA 92 92 51926 1 . ALA 93 93 51926 1 . MET 94 94 51926 1 . ASP 95 95 51926 1 . VAL 96 96 51926 1 . LEU 97 97 51926 1 . CYS 98 98 51926 1 . CYS 99 99 51926 1 . THR 100 100 51926 1 . ALA 101 101 51926 1 . SER 102 102 51926 1 . ILE 103 103 51926 1 . LEU 104 104 51926 1 . SER 105 105 51926 1 . LEU 106 106 51926 1 . CYS 107 107 51926 1 . ALA 108 108 51926 1 . ILE 109 109 51926 1 . SER 110 110 51926 1 . ILE 111 111 51926 1 . ASP 112 112 51926 1 . ARG 113 113 51926 1 . TYR 114 114 51926 1 . ILE 115 115 51926 1 . GLY 116 116 51926 1 . VAL 117 117 51926 1 . ARG 118 118 51926 1 . TYR 119 119 51926 1 . TYR 120 120 51926 1 . LEU 121 121 51926 1 . GLN 122 122 51926 1 . TYR 123 123 51926 1 . PRO 124 124 51926 1 . THR 125 125 51926 1 . LEU 126 126 51926 1 . VAL 127 127 51926 1 . THR 128 128 51926 1 . ARG 129 129 51926 1 . ARG 130 130 51926 1 . LYS 131 131 51926 1 . ALA 132 132 51926 1 . ILE 133 133 51926 1 . LEU 134 134 51926 1 . ALA 135 135 51926 1 . LEU 136 136 51926 1 . LEU 137 137 51926 1 . CYS 138 138 51926 1 . VAL 139 139 51926 1 . TRP 140 140 51926 1 . VAL 141 141 51926 1 . LEU 142 142 51926 1 . SER 143 143 51926 1 . THR 144 144 51926 1 . VAL 145 145 51926 1 . ILE 146 146 51926 1 . SER 147 147 51926 1 . ILE 148 148 51926 1 . GLY 149 149 51926 1 . PRO 150 150 51926 1 . LEU 151 151 51926 1 . LEU 152 152 51926 1 . VAL 153 153 51926 1 . TRP 154 154 51926 1 . LYS 155 155 51926 1 . GLU 156 156 51926 1 . PRO 157 157 51926 1 . ALA 158 158 51926 1 . PRO 159 159 51926 1 . ASN 160 160 51926 1 . TYR 161 161 51926 1 . ASP 162 162 51926 1 . LYS 163 163 51926 1 . VAL 164 164 51926 1 . CYS 165 165 51926 1 . GLY 166 166 51926 1 . VAL 167 167 51926 1 . THR 168 168 51926 1 . GLU 169 169 51926 1 . GLU 170 170 51926 1 . PRO 171 171 51926 1 . PHE 172 172 51926 1 . TYR 173 173 51926 1 . ALA 174 174 51926 1 . LEU 175 175 51926 1 . PHE 176 176 51926 1 . SER 177 177 51926 1 . SER 178 178 51926 1 . LEU 179 179 51926 1 . GLY 180 180 51926 1 . SER 181 181 51926 1 . PHE 182 182 51926 1 . TYR 183 183 51926 1 . ILE 184 184 51926 1 . PRO 185 185 51926 1 . LEU 186 186 51926 1 . ALA 187 187 51926 1 . VAL 188 188 51926 1 . ILE 189 189 51926 1 . LEU 190 190 51926 1 . VAL 191 191 51926 1 . MET 192 192 51926 1 . TYR 193 193 51926 1 . CYS 194 194 51926 1 . ARG 195 195 51926 1 . VAL 196 196 51926 1 . TYR 197 197 51926 1 . ILE 198 198 51926 1 . VAL 199 199 51926 1 . ALA 200 200 51926 1 . LYS 201 201 51926 1 . ARG 202 202 51926 1 . THR 203 203 51926 1 . THR 204 204 51926 1 . LYS 205 205 51926 1 . ASN 206 206 51926 1 . LEU 207 207 51926 1 . GLU 208 208 51926 1 . ALA 209 209 51926 1 . LYS 210 210 51926 1 . PHE 211 211 51926 1 . SER 212 212 51926 1 . ARG 213 213 51926 1 . GLU 214 214 51926 1 . LYS 215 215 51926 1 . LYS 216 216 51926 1 . ALA 217 217 51926 1 . ALA 218 218 51926 1 . LYS 219 219 51926 1 . MET 220 220 51926 1 . LEU 221 221 51926 1 . GLY 222 222 51926 1 . ILE 223 223 51926 1 . VAL 224 224 51926 1 . VAL 225 225 51926 1 . GLY 226 226 51926 1 . MET 227 227 51926 1 . PHE 228 228 51926 1 . ILE 229 229 51926 1 . LEU 230 230 51926 1 . CYS 231 231 51926 1 . TRP 232 232 51926 1 . LEU 233 233 51926 1 . PRO 234 234 51926 1 . PHE 235 235 51926 1 . PHE 236 236 51926 1 . ILE 237 237 51926 1 . ALA 238 238 51926 1 . LEU 239 239 51926 1 . PRO 240 240 51926 1 . LEU 241 241 51926 1 . GLY 242 242 51926 1 . SER 243 243 51926 1 . LEU 244 244 51926 1 . PHE 245 245 51926 1 . SER 246 246 51926 1 . THR 247 247 51926 1 . LEU 248 248 51926 1 . LYS 249 249 51926 1 . PRO 250 250 51926 1 . PRO 251 251 51926 1 . ASP 252 252 51926 1 . ALA 253 253 51926 1 . VAL 254 254 51926 1 . PHE 255 255 51926 1 . LYS 256 256 51926 1 . VAL 257 257 51926 1 . LEU 258 258 51926 1 . LEU 259 259 51926 1 . TRP 260 260 51926 1 . LEU 261 261 51926 1 . GLY 262 262 51926 1 . TYR 263 263 51926 1 . PHE 264 264 51926 1 . ASN 265 265 51926 1 . SER 266 266 51926 1 . CYS 267 267 51926 1 . LEU 268 268 51926 1 . ASN 269 269 51926 1 . PRO 270 270 51926 1 . ILE 271 271 51926 1 . ILE 272 272 51926 1 . TYR 273 273 51926 1 . LEU 274 274 51926 1 . CYS 275 275 51926 1 . PHE 276 276 51926 1 . SER 277 277 51926 1 . LYS 278 278 51926 1 . GLU 279 279 51926 1 . PHE 280 280 51926 1 . LYS 281 281 51926 1 . ARG 282 282 51926 1 . ALA 283 283 51926 1 . PHE 284 284 51926 1 . VAL 285 285 51926 1 . ARG 286 286 51926 1 . ILE 287 287 51926 1 . LEU 288 288 51926 1 . GLY 289 289 51926 1 . CYS 290 290 51926 1 . GLN 291 291 51926 1 . CYS 292 292 51926 1 . ARG 293 293 51926 1 . GLY 294 294 51926 1 . THR 295 295 51926 1 . ARG 296 296 51926 1 . GLU 297 297 51926 1 . LEU 298 298 51926 1 . GLU 299 299 51926 1 . VAL 300 300 51926 1 . LEU 301 301 51926 1 . PHE 302 302 51926 1 . GLN 303 303 51926 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 51926 _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 . . . . . . . . . . . . . 51926 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 51926 _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 BL21 C2530H . plasmid . . pRG . . . 51926 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51926 _Sample.ID 1 _Sample.Name 'apo a1B-AR-B1D1 298K' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'a1B-adrenergic receptor B1D1' '[U-13C; U-15N; U-2H; 1HD,13CD-Ile,Leu; 1HG,13CG-Val]' . . 1 $entity_1 . . 250 . . uM . . . . 51926 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51926 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51926 1 4 'Lauryl Maltose Neopentyl Glycol' [U-2H] . . . . . . 0.01 . . % . . . . 51926 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 51926 _Sample_condition_list.ID 1 _Sample_condition_list.Name '298 K' _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 temperature 298 0.1 K 51926 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51926 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version v4.1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51926 1 processing . 51926 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51926 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version v2.5.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51926 2 'peak picking' . 51926 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 51926 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AV-Neo 700 MHz' _NMR_spectrometer.Details 'cryogenically cooled 1H,13C,15N tripleresonance probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51926 _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' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51926 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 51926 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference _Chem_shift_reference.Details 'referencing via the water resonance at 4.53 ppm' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water 'water protons' . . . . ppm 4.53 na indirect 0.251449530 . . . . . 51926 1 H 1 water 'water protons' . . . . ppm 4.53 internal direct 1.0 . . . . . 51926 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 51926 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Apo _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 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _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' . . . 51926 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 . . 51926 1 2 $software_2 . . 51926 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 12 12 ILE HD11 H 1 0.851 . . 1 . . . . . 42 ILE HD11 . 51926 1 2 . 1 . 1 12 12 ILE HD12 H 1 0.851 . . 1 . . . . . 42 ILE HD12 . 51926 1 3 . 1 . 1 12 12 ILE HD13 H 1 0.851 . . 1 . . . . . 42 ILE HD13 . 51926 1 4 . 1 . 1 12 12 ILE CD1 C 13 12.860 . . 1 . . . . . 42 ILE CD1 . 51926 1 5 . 1 . 1 16 16 ILE HD11 H 1 0.813 . . 1 . . . . . 46 ILE HD11 . 51926 1 6 . 1 . 1 16 16 ILE HD12 H 1 0.813 . . 1 . . . . . 46 ILE HD12 . 51926 1 7 . 1 . 1 16 16 ILE HD13 H 1 0.813 . . 1 . . . . . 46 ILE HD13 . 51926 1 8 . 1 . 1 16 16 ILE CD1 C 13 13.924 . . 1 . . . . . 46 ILE CD1 . 51926 1 9 . 1 . 1 26 26 ILE HD11 H 1 0.668 . . 1 . . . . . 56 ILE HD11 . 51926 1 10 . 1 . 1 26 26 ILE HD12 H 1 0.668 . . 1 . . . . . 56 ILE HD12 . 51926 1 11 . 1 . 1 26 26 ILE HD13 H 1 0.668 . . 1 . . . . . 56 ILE HD13 . 51926 1 12 . 1 . 1 26 26 ILE CD1 C 13 13.552 . . 1 . . . . . 56 ILE CD1 . 51926 1 13 . 1 . 1 30 30 ILE HD11 H 1 0.395 . . 1 . . . . . 60 ILE HD11 . 51926 1 14 . 1 . 1 30 30 ILE HD12 H 1 0.395 . . 1 . . . . . 60 ILE HD12 . 51926 1 15 . 1 . 1 30 30 ILE HD13 H 1 0.395 . . 1 . . . . . 60 ILE HD13 . 51926 1 16 . 1 . 1 30 30 ILE CD1 C 13 14.083 . . 1 . . . . . 60 ILE CD1 . 51926 1 17 . 1 . 1 37 37 ILE HD11 H 1 0.763 . . 1 . . . . . 67 ILE HD11 . 51926 1 18 . 1 . 1 37 37 ILE HD12 H 1 0.763 . . 1 . . . . . 67 ILE HD12 . 51926 1 19 . 1 . 1 37 37 ILE HD13 H 1 0.763 . . 1 . . . . . 67 ILE HD13 . 51926 1 20 . 1 . 1 37 37 ILE CD1 C 13 14.187 . . 1 . . . . . 67 ILE CD1 . 51926 1 21 . 1 . 1 115 115 ILE HD11 H 1 0.885 . . 1 . . . . . 145 ILE HD11 . 51926 1 22 . 1 . 1 115 115 ILE HD12 H 1 0.885 . . 1 . . . . . 145 ILE HD12 . 51926 1 23 . 1 . 1 115 115 ILE HD13 H 1 0.885 . . 1 . . . . . 145 ILE HD13 . 51926 1 24 . 1 . 1 115 115 ILE CD1 C 13 13.832 . . 1 . . . . . 145 ILE CD1 . 51926 1 25 . 1 . 1 133 133 ILE HD11 H 1 0.663 . . 1 . . . . . 163 ILE HD11 . 51926 1 26 . 1 . 1 133 133 ILE HD12 H 1 0.663 . . 1 . . . . . 163 ILE HD12 . 51926 1 27 . 1 . 1 133 133 ILE HD13 H 1 0.663 . . 1 . . . . . 163 ILE HD13 . 51926 1 28 . 1 . 1 133 133 ILE CD1 C 13 12.190 . . 1 . . . . . 163 ILE CD1 . 51926 1 29 . 1 . 1 148 148 ILE HD11 H 1 0.761 . . 1 . . . . . 178 ILE HD11 . 51926 1 30 . 1 . 1 148 148 ILE HD12 H 1 0.761 . . 1 . . . . . 178 ILE HD12 . 51926 1 31 . 1 . 1 148 148 ILE HD13 H 1 0.761 . . 1 . . . . . 178 ILE HD13 . 51926 1 32 . 1 . 1 148 148 ILE CD1 C 13 11.806 . . 1 . . . . . 178 ILE CD1 . 51926 1 33 . 1 . 1 189 189 ILE HD11 H 1 0.602 . . 1 . . . . . 219 ILE HD11 . 51926 1 34 . 1 . 1 189 189 ILE HD12 H 1 0.602 . . 1 . . . . . 219 ILE HD12 . 51926 1 35 . 1 . 1 189 189 ILE HD13 H 1 0.602 . . 1 . . . . . 219 ILE HD13 . 51926 1 36 . 1 . 1 189 189 ILE CD1 C 13 14.364 . . 1 . . . . . 219 ILE CD1 . 51926 1 37 . 1 . 1 198 198 ILE HD11 H 1 0.892 . . 1 . . . . . 228 ILE HD11 . 51926 1 38 . 1 . 1 198 198 ILE HD12 H 1 0.892 . . 1 . . . . . 228 ILE HD12 . 51926 1 39 . 1 . 1 198 198 ILE HD13 H 1 0.892 . . 1 . . . . . 228 ILE HD13 . 51926 1 40 . 1 . 1 198 198 ILE CD1 C 13 13.629 . . 1 . . . . . 228 ILE CD1 . 51926 1 41 . 1 . 1 223 223 ILE HD11 H 1 0.179 . . 1 . . . . . 298 ILE HD11 . 51926 1 42 . 1 . 1 223 223 ILE HD12 H 1 0.179 . . 1 . . . . . 298 ILE HD12 . 51926 1 43 . 1 . 1 223 223 ILE HD13 H 1 0.179 . . 1 . . . . . 298 ILE HD13 . 51926 1 44 . 1 . 1 223 223 ILE CD1 C 13 12.427 . . 1 . . . . . 298 ILE CD1 . 51926 1 45 . 1 . 1 237 237 ILE HD11 H 1 0.710 . . 1 . . . . . 312 ILE HD11 . 51926 1 46 . 1 . 1 237 237 ILE HD12 H 1 0.710 . . 1 . . . . . 312 ILE HD12 . 51926 1 47 . 1 . 1 237 237 ILE HD13 H 1 0.710 . . 1 . . . . . 312 ILE HD13 . 51926 1 48 . 1 . 1 237 237 ILE CD1 C 13 13.104 . . 1 . . . . . 312 ILE CD1 . 51926 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 51926 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Apo - alt. Conf. 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 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _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' . . . 51926 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51926 2 2 $software_2 . . 51926 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 . 1 189 189 ILE HD11 H 1 0.605 . . 1 . . . . . 219 ILE HD11 . 51926 2 2 . 1 . 1 189 189 ILE HD12 H 1 0.605 . . 1 . . . . . 219 ILE HD12 . 51926 2 3 . 1 . 1 189 189 ILE HD13 H 1 0.605 . . 1 . . . . . 219 ILE HD13 . 51926 2 4 . 1 . 1 189 189 ILE CD1 C 13 14.637 . . 1 . . . . . 219 ILE CD1 . 51926 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 51926 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Apo - alt. Conf. 2' _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 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _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' . . . 51926 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51926 3 2 $software_2 . . 51926 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 . 1 189 189 ILE HD11 H 1 0.605 . . 5 . . . . . 219 ILE HD11 . 51926 3 2 . 1 . 1 189 189 ILE HD12 H 1 0.605 . . 5 . . . . . 219 ILE HD12 . 51926 3 3 . 1 . 1 189 189 ILE HD13 H 1 0.605 . . 5 . . . . . 219 ILE HD13 . 51926 3 4 . 1 . 1 189 189 ILE CD1 C 13 14.824 . . 5 . . . . . 219 ILE CD1 . 51926 3 stop_ save_