data_36284 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36284 _Entry.Title ; Structure of the beta2 adrenergic receptor in the full agonist bound state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-21 _Entry.Accession_date 2020-02-13 _Entry.Last_release_date 2020-02-13 _Entry.Original_release_date 2020-02-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36284 stop_ 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 S. Imai S. . . . 36284 2 I. Shimada I. . . . 36284 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'G-protein coupled receptor' . 36284 'MEMBRANE PROTEIN' . 36284 b2AR . 36284 'full agonist' . 36284 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36284 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 19 36284 '1H chemical shifts' 19 36284 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 . . 2020-02-18 . original BMRB . 36284 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6KR8 . 36284 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36284 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31959965 _Citation.DOI 10.1038/s41589-019-0457-5 _Citation.Full_citation . _Citation.Title ; Structural equilibrium underlying ligand-dependent activation of beta2-adrenoreceptor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1552-4469 _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 2020 _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 S. Imai S. . . . 36284 1 2 T. Yokomizo T. . . . 36284 1 3 Y. Kofuku Y. . . . 36284 1 4 Y. Shiraishi Y. . . . 36284 1 5 T. Ueda T. . . . 36284 1 6 I. Shimada I. . . . 36284 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36284 _Assembly.ID 1 _Assembly.Name 'beta 2 adrenergic receptor' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36284 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 entity_1 1 CYS 83 83 SG . 1 entity_1 1 CYS 168 168 SG . . . 106 CYS . . . . 194 CYS . 36284 1 2 disulfide single . 1 entity_1 1 CYS 161 161 SG . 1 entity_1 1 CYS 167 167 SG . . . 184 CYS . . . . 190 CYS . 36284 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 83 83 HG . 106 . . 36284 1 2 . 1 1 CYS 161 161 HG . 184 . . 36284 1 3 . 1 1 CYS 167 167 HG . 190 . . 36284 1 4 . 1 1 CYS 168 168 HG . 191 . . 36284 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36284 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GTQQRDEVWVVGMGIVMSLI VLAIVFGNVLVITAICKFER LQTVTNYFITSLAVADLVMG LAVVPFGAAHILTKTWTFGN FWCEFWTSIDVLCVTASIWT LCVIAVDRYFAICSPFKYQS LLTKCKARVIILMVWIVSGL TSFLPIQMHWYRATHQEAIN CYAEETCCDFFTNQAYAIAS SIVSFYVPLVIMVFVYSRVF QEAKRQLQKIDKSEGRFHVQ NVSQVEQDGRTGHGHRRSSK FACKEHKALKTLGIIMGTFT LCWLPFFIVNIVHVIQDNLI RKEVYILLNWIGYVNSGFNP LIYSRSPDFRCAFQELLAAR RSSVKAHHHHHHHHHH ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 336 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 38557.980 _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 24 GLY . 36284 1 2 25 THR . 36284 1 3 26 GLN . 36284 1 4 27 GLN . 36284 1 5 28 ARG . 36284 1 6 29 ASP . 36284 1 7 30 GLU . 36284 1 8 31 VAL . 36284 1 9 32 TRP . 36284 1 10 33 VAL . 36284 1 11 34 VAL . 36284 1 12 35 GLY . 36284 1 13 36 MET . 36284 1 14 37 GLY . 36284 1 15 38 ILE . 36284 1 16 39 VAL . 36284 1 17 40 MET . 36284 1 18 41 SER . 36284 1 19 42 LEU . 36284 1 20 43 ILE . 36284 1 21 44 VAL . 36284 1 22 45 LEU . 36284 1 23 46 ALA . 36284 1 24 47 ILE . 36284 1 25 48 VAL . 36284 1 26 49 PHE . 36284 1 27 50 GLY . 36284 1 28 51 ASN . 36284 1 29 52 VAL . 36284 1 30 53 LEU . 36284 1 31 54 VAL . 36284 1 32 55 ILE . 36284 1 33 56 THR . 36284 1 34 57 ALA . 36284 1 35 58 ILE . 36284 1 36 59 CYS . 36284 1 37 60 LYS . 36284 1 38 61 PHE . 36284 1 39 62 GLU . 36284 1 40 63 ARG . 36284 1 41 64 LEU . 36284 1 42 65 GLN . 36284 1 43 66 THR . 36284 1 44 67 VAL . 36284 1 45 68 THR . 36284 1 46 69 ASN . 36284 1 47 70 TYR . 36284 1 48 71 PHE . 36284 1 49 72 ILE . 36284 1 50 73 THR . 36284 1 51 74 SER . 36284 1 52 75 LEU . 36284 1 53 76 ALA . 36284 1 54 77 VAL . 36284 1 55 78 ALA . 36284 1 56 79 ASP . 36284 1 57 80 LEU . 36284 1 58 81 VAL . 36284 1 59 82 MET . 36284 1 60 83 GLY . 36284 1 61 84 LEU . 36284 1 62 85 ALA . 36284 1 63 86 VAL . 36284 1 64 87 VAL . 36284 1 65 88 PRO . 36284 1 66 89 PHE . 36284 1 67 90 GLY . 36284 1 68 91 ALA . 36284 1 69 92 ALA . 36284 1 70 93 HIS . 36284 1 71 94 ILE . 36284 1 72 95 LEU . 36284 1 73 96 THR . 36284 1 74 97 LYS . 36284 1 75 98 THR . 36284 1 76 99 TRP . 36284 1 77 100 THR . 36284 1 78 101 PHE . 36284 1 79 102 GLY . 36284 1 80 103 ASN . 36284 1 81 104 PHE . 36284 1 82 105 TRP . 36284 1 83 106 CYS . 36284 1 84 107 GLU . 36284 1 85 108 PHE . 36284 1 86 109 TRP . 36284 1 87 110 THR . 36284 1 88 111 SER . 36284 1 89 112 ILE . 36284 1 90 113 ASP . 36284 1 91 114 VAL . 36284 1 92 115 LEU . 36284 1 93 116 CYS . 36284 1 94 117 VAL . 36284 1 95 118 THR . 36284 1 96 119 ALA . 36284 1 97 120 SER . 36284 1 98 121 ILE . 36284 1 99 122 TRP . 36284 1 100 123 THR . 36284 1 101 124 LEU . 36284 1 102 125 CYS . 36284 1 103 126 VAL . 36284 1 104 127 ILE . 36284 1 105 128 ALA . 36284 1 106 129 VAL . 36284 1 107 130 ASP . 36284 1 108 131 ARG . 36284 1 109 132 TYR . 36284 1 110 133 PHE . 36284 1 111 134 ALA . 36284 1 112 135 ILE . 36284 1 113 136 CYS . 36284 1 114 137 SER . 36284 1 115 138 PRO . 36284 1 116 139 PHE . 36284 1 117 140 LYS . 36284 1 118 141 TYR . 36284 1 119 142 GLN . 36284 1 120 143 SER . 36284 1 121 144 LEU . 36284 1 122 145 LEU . 36284 1 123 146 THR . 36284 1 124 147 LYS . 36284 1 125 148 CYS . 36284 1 126 149 LYS . 36284 1 127 150 ALA . 36284 1 128 151 ARG . 36284 1 129 152 VAL . 36284 1 130 153 ILE . 36284 1 131 154 ILE . 36284 1 132 155 LEU . 36284 1 133 156 MET . 36284 1 134 157 VAL . 36284 1 135 158 TRP . 36284 1 136 159 ILE . 36284 1 137 160 VAL . 36284 1 138 161 SER . 36284 1 139 162 GLY . 36284 1 140 163 LEU . 36284 1 141 164 THR . 36284 1 142 165 SER . 36284 1 143 166 PHE . 36284 1 144 167 LEU . 36284 1 145 168 PRO . 36284 1 146 169 ILE . 36284 1 147 170 GLN . 36284 1 148 171 MET . 36284 1 149 172 HIS . 36284 1 150 173 TRP . 36284 1 151 174 TYR . 36284 1 152 175 ARG . 36284 1 153 176 ALA . 36284 1 154 177 THR . 36284 1 155 178 HIS . 36284 1 156 179 GLN . 36284 1 157 180 GLU . 36284 1 158 181 ALA . 36284 1 159 182 ILE . 36284 1 160 183 ASN . 36284 1 161 184 CYS . 36284 1 162 185 TYR . 36284 1 163 186 ALA . 36284 1 164 187 GLU . 36284 1 165 188 GLU . 36284 1 166 189 THR . 36284 1 167 190 CYS . 36284 1 168 191 CYS . 36284 1 169 192 ASP . 36284 1 170 193 PHE . 36284 1 171 194 PHE . 36284 1 172 195 THR . 36284 1 173 196 ASN . 36284 1 174 197 GLN . 36284 1 175 198 ALA . 36284 1 176 199 TYR . 36284 1 177 200 ALA . 36284 1 178 201 ILE . 36284 1 179 202 ALA . 36284 1 180 203 SER . 36284 1 181 204 SER . 36284 1 182 205 ILE . 36284 1 183 206 VAL . 36284 1 184 207 SER . 36284 1 185 208 PHE . 36284 1 186 209 TYR . 36284 1 187 210 VAL . 36284 1 188 211 PRO . 36284 1 189 212 LEU . 36284 1 190 213 VAL . 36284 1 191 214 ILE . 36284 1 192 215 MET . 36284 1 193 216 VAL . 36284 1 194 217 PHE . 36284 1 195 218 VAL . 36284 1 196 219 TYR . 36284 1 197 220 SER . 36284 1 198 221 ARG . 36284 1 199 222 VAL . 36284 1 200 223 PHE . 36284 1 201 224 GLN . 36284 1 202 225 GLU . 36284 1 203 226 ALA . 36284 1 204 227 LYS . 36284 1 205 228 ARG . 36284 1 206 229 GLN . 36284 1 207 230 LEU . 36284 1 208 231 GLN . 36284 1 209 232 LYS . 36284 1 210 233 ILE . 36284 1 211 234 ASP . 36284 1 212 235 LYS . 36284 1 213 236 SER . 36284 1 214 237 GLU . 36284 1 215 238 GLY . 36284 1 216 239 ARG . 36284 1 217 240 PHE . 36284 1 218 241 HIS . 36284 1 219 242 VAL . 36284 1 220 243 GLN . 36284 1 221 244 ASN . 36284 1 222 245 VAL . 36284 1 223 246 SER . 36284 1 224 247 GLN . 36284 1 225 248 VAL . 36284 1 226 249 GLU . 36284 1 227 250 GLN . 36284 1 228 251 ASP . 36284 1 229 252 GLY . 36284 1 230 253 ARG . 36284 1 231 254 THR . 36284 1 232 255 GLY . 36284 1 233 256 HIS . 36284 1 234 257 GLY . 36284 1 235 258 HIS . 36284 1 236 259 ARG . 36284 1 237 260 ARG . 36284 1 238 261 SER . 36284 1 239 262 SER . 36284 1 240 263 LYS . 36284 1 241 264 PHE . 36284 1 242 265 ALA . 36284 1 243 266 CYS . 36284 1 244 267 LYS . 36284 1 245 268 GLU . 36284 1 246 269 HIS . 36284 1 247 270 LYS . 36284 1 248 271 ALA . 36284 1 249 272 LEU . 36284 1 250 273 LYS . 36284 1 251 274 THR . 36284 1 252 275 LEU . 36284 1 253 276 GLY . 36284 1 254 277 ILE . 36284 1 255 278 ILE . 36284 1 256 279 MET . 36284 1 257 280 GLY . 36284 1 258 281 THR . 36284 1 259 282 PHE . 36284 1 260 283 THR . 36284 1 261 284 LEU . 36284 1 262 285 CYS . 36284 1 263 286 TRP . 36284 1 264 287 LEU . 36284 1 265 288 PRO . 36284 1 266 289 PHE . 36284 1 267 290 PHE . 36284 1 268 291 ILE . 36284 1 269 292 VAL . 36284 1 270 293 ASN . 36284 1 271 294 ILE . 36284 1 272 295 VAL . 36284 1 273 296 HIS . 36284 1 274 297 VAL . 36284 1 275 298 ILE . 36284 1 276 299 GLN . 36284 1 277 300 ASP . 36284 1 278 301 ASN . 36284 1 279 302 LEU . 36284 1 280 303 ILE . 36284 1 281 304 ARG . 36284 1 282 305 LYS . 36284 1 283 306 GLU . 36284 1 284 307 VAL . 36284 1 285 308 TYR . 36284 1 286 309 ILE . 36284 1 287 310 LEU . 36284 1 288 311 LEU . 36284 1 289 312 ASN . 36284 1 290 313 TRP . 36284 1 291 314 ILE . 36284 1 292 315 GLY . 36284 1 293 316 TYR . 36284 1 294 317 VAL . 36284 1 295 318 ASN . 36284 1 296 319 SER . 36284 1 297 320 GLY . 36284 1 298 321 PHE . 36284 1 299 322 ASN . 36284 1 300 323 PRO . 36284 1 301 324 LEU . 36284 1 302 325 ILE . 36284 1 303 326 TYR . 36284 1 304 327 SER . 36284 1 305 328 ARG . 36284 1 306 329 SER . 36284 1 307 330 PRO . 36284 1 308 331 ASP . 36284 1 309 332 PHE . 36284 1 310 333 ARG . 36284 1 311 334 CYS . 36284 1 312 335 ALA . 36284 1 313 336 PHE . 36284 1 314 337 GLN . 36284 1 315 338 GLU . 36284 1 316 339 LEU . 36284 1 317 340 LEU . 36284 1 318 341 ALA . 36284 1 319 342 ALA . 36284 1 320 343 ARG . 36284 1 321 344 ARG . 36284 1 322 345 SER . 36284 1 323 346 SER . 36284 1 324 347 VAL . 36284 1 325 348 LYS . 36284 1 326 349 ALA . 36284 1 327 350 HIS . 36284 1 328 351 HIS . 36284 1 329 352 HIS . 36284 1 330 353 HIS . 36284 1 331 354 HIS . 36284 1 332 355 HIS . 36284 1 333 356 HIS . 36284 1 334 357 HIS . 36284 1 335 358 HIS . 36284 1 336 359 HIS . 36284 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 36284 1 . THR 2 2 36284 1 . GLN 3 3 36284 1 . GLN 4 4 36284 1 . ARG 5 5 36284 1 . ASP 6 6 36284 1 . GLU 7 7 36284 1 . VAL 8 8 36284 1 . TRP 9 9 36284 1 . VAL 10 10 36284 1 . VAL 11 11 36284 1 . GLY 12 12 36284 1 . MET 13 13 36284 1 . GLY 14 14 36284 1 . ILE 15 15 36284 1 . VAL 16 16 36284 1 . MET 17 17 36284 1 . SER 18 18 36284 1 . LEU 19 19 36284 1 . ILE 20 20 36284 1 . VAL 21 21 36284 1 . LEU 22 22 36284 1 . ALA 23 23 36284 1 . ILE 24 24 36284 1 . VAL 25 25 36284 1 . PHE 26 26 36284 1 . GLY 27 27 36284 1 . ASN 28 28 36284 1 . VAL 29 29 36284 1 . LEU 30 30 36284 1 . VAL 31 31 36284 1 . ILE 32 32 36284 1 . THR 33 33 36284 1 . ALA 34 34 36284 1 . ILE 35 35 36284 1 . CYS 36 36 36284 1 . LYS 37 37 36284 1 . PHE 38 38 36284 1 . GLU 39 39 36284 1 . ARG 40 40 36284 1 . LEU 41 41 36284 1 . GLN 42 42 36284 1 . THR 43 43 36284 1 . VAL 44 44 36284 1 . THR 45 45 36284 1 . ASN 46 46 36284 1 . TYR 47 47 36284 1 . PHE 48 48 36284 1 . ILE 49 49 36284 1 . THR 50 50 36284 1 . SER 51 51 36284 1 . LEU 52 52 36284 1 . ALA 53 53 36284 1 . VAL 54 54 36284 1 . ALA 55 55 36284 1 . ASP 56 56 36284 1 . LEU 57 57 36284 1 . VAL 58 58 36284 1 . MET 59 59 36284 1 . GLY 60 60 36284 1 . LEU 61 61 36284 1 . ALA 62 62 36284 1 . VAL 63 63 36284 1 . VAL 64 64 36284 1 . PRO 65 65 36284 1 . PHE 66 66 36284 1 . GLY 67 67 36284 1 . ALA 68 68 36284 1 . ALA 69 69 36284 1 . HIS 70 70 36284 1 . ILE 71 71 36284 1 . LEU 72 72 36284 1 . THR 73 73 36284 1 . LYS 74 74 36284 1 . THR 75 75 36284 1 . TRP 76 76 36284 1 . THR 77 77 36284 1 . PHE 78 78 36284 1 . GLY 79 79 36284 1 . ASN 80 80 36284 1 . PHE 81 81 36284 1 . TRP 82 82 36284 1 . CYS 83 83 36284 1 . GLU 84 84 36284 1 . PHE 85 85 36284 1 . TRP 86 86 36284 1 . THR 87 87 36284 1 . SER 88 88 36284 1 . ILE 89 89 36284 1 . ASP 90 90 36284 1 . VAL 91 91 36284 1 . LEU 92 92 36284 1 . CYS 93 93 36284 1 . VAL 94 94 36284 1 . THR 95 95 36284 1 . ALA 96 96 36284 1 . SER 97 97 36284 1 . ILE 98 98 36284 1 . TRP 99 99 36284 1 . THR 100 100 36284 1 . LEU 101 101 36284 1 . CYS 102 102 36284 1 . VAL 103 103 36284 1 . ILE 104 104 36284 1 . ALA 105 105 36284 1 . VAL 106 106 36284 1 . ASP 107 107 36284 1 . ARG 108 108 36284 1 . TYR 109 109 36284 1 . PHE 110 110 36284 1 . ALA 111 111 36284 1 . ILE 112 112 36284 1 . CYS 113 113 36284 1 . SER 114 114 36284 1 . PRO 115 115 36284 1 . PHE 116 116 36284 1 . LYS 117 117 36284 1 . TYR 118 118 36284 1 . GLN 119 119 36284 1 . SER 120 120 36284 1 . LEU 121 121 36284 1 . LEU 122 122 36284 1 . THR 123 123 36284 1 . LYS 124 124 36284 1 . CYS 125 125 36284 1 . LYS 126 126 36284 1 . ALA 127 127 36284 1 . ARG 128 128 36284 1 . VAL 129 129 36284 1 . ILE 130 130 36284 1 . ILE 131 131 36284 1 . LEU 132 132 36284 1 . MET 133 133 36284 1 . VAL 134 134 36284 1 . TRP 135 135 36284 1 . ILE 136 136 36284 1 . VAL 137 137 36284 1 . SER 138 138 36284 1 . GLY 139 139 36284 1 . LEU 140 140 36284 1 . THR 141 141 36284 1 . SER 142 142 36284 1 . PHE 143 143 36284 1 . LEU 144 144 36284 1 . PRO 145 145 36284 1 . ILE 146 146 36284 1 . GLN 147 147 36284 1 . MET 148 148 36284 1 . HIS 149 149 36284 1 . TRP 150 150 36284 1 . TYR 151 151 36284 1 . ARG 152 152 36284 1 . ALA 153 153 36284 1 . THR 154 154 36284 1 . HIS 155 155 36284 1 . GLN 156 156 36284 1 . GLU 157 157 36284 1 . ALA 158 158 36284 1 . ILE 159 159 36284 1 . ASN 160 160 36284 1 . CYS 161 161 36284 1 . TYR 162 162 36284 1 . ALA 163 163 36284 1 . GLU 164 164 36284 1 . GLU 165 165 36284 1 . THR 166 166 36284 1 . CYS 167 167 36284 1 . CYS 168 168 36284 1 . ASP 169 169 36284 1 . PHE 170 170 36284 1 . PHE 171 171 36284 1 . THR 172 172 36284 1 . ASN 173 173 36284 1 . GLN 174 174 36284 1 . ALA 175 175 36284 1 . TYR 176 176 36284 1 . ALA 177 177 36284 1 . ILE 178 178 36284 1 . ALA 179 179 36284 1 . SER 180 180 36284 1 . SER 181 181 36284 1 . ILE 182 182 36284 1 . VAL 183 183 36284 1 . SER 184 184 36284 1 . PHE 185 185 36284 1 . TYR 186 186 36284 1 . VAL 187 187 36284 1 . PRO 188 188 36284 1 . LEU 189 189 36284 1 . VAL 190 190 36284 1 . ILE 191 191 36284 1 . MET 192 192 36284 1 . VAL 193 193 36284 1 . PHE 194 194 36284 1 . VAL 195 195 36284 1 . TYR 196 196 36284 1 . SER 197 197 36284 1 . ARG 198 198 36284 1 . VAL 199 199 36284 1 . PHE 200 200 36284 1 . GLN 201 201 36284 1 . GLU 202 202 36284 1 . ALA 203 203 36284 1 . LYS 204 204 36284 1 . ARG 205 205 36284 1 . GLN 206 206 36284 1 . LEU 207 207 36284 1 . GLN 208 208 36284 1 . LYS 209 209 36284 1 . ILE 210 210 36284 1 . ASP 211 211 36284 1 . LYS 212 212 36284 1 . SER 213 213 36284 1 . GLU 214 214 36284 1 . GLY 215 215 36284 1 . ARG 216 216 36284 1 . PHE 217 217 36284 1 . HIS 218 218 36284 1 . VAL 219 219 36284 1 . GLN 220 220 36284 1 . ASN 221 221 36284 1 . VAL 222 222 36284 1 . SER 223 223 36284 1 . GLN 224 224 36284 1 . VAL 225 225 36284 1 . GLU 226 226 36284 1 . GLN 227 227 36284 1 . ASP 228 228 36284 1 . GLY 229 229 36284 1 . ARG 230 230 36284 1 . THR 231 231 36284 1 . GLY 232 232 36284 1 . HIS 233 233 36284 1 . GLY 234 234 36284 1 . HIS 235 235 36284 1 . ARG 236 236 36284 1 . ARG 237 237 36284 1 . SER 238 238 36284 1 . SER 239 239 36284 1 . LYS 240 240 36284 1 . PHE 241 241 36284 1 . ALA 242 242 36284 1 . CYS 243 243 36284 1 . LYS 244 244 36284 1 . GLU 245 245 36284 1 . HIS 246 246 36284 1 . LYS 247 247 36284 1 . ALA 248 248 36284 1 . LEU 249 249 36284 1 . LYS 250 250 36284 1 . THR 251 251 36284 1 . LEU 252 252 36284 1 . GLY 253 253 36284 1 . ILE 254 254 36284 1 . ILE 255 255 36284 1 . MET 256 256 36284 1 . GLY 257 257 36284 1 . THR 258 258 36284 1 . PHE 259 259 36284 1 . THR 260 260 36284 1 . LEU 261 261 36284 1 . CYS 262 262 36284 1 . TRP 263 263 36284 1 . LEU 264 264 36284 1 . PRO 265 265 36284 1 . PHE 266 266 36284 1 . PHE 267 267 36284 1 . ILE 268 268 36284 1 . VAL 269 269 36284 1 . ASN 270 270 36284 1 . ILE 271 271 36284 1 . VAL 272 272 36284 1 . HIS 273 273 36284 1 . VAL 274 274 36284 1 . ILE 275 275 36284 1 . GLN 276 276 36284 1 . ASP 277 277 36284 1 . ASN 278 278 36284 1 . LEU 279 279 36284 1 . ILE 280 280 36284 1 . ARG 281 281 36284 1 . LYS 282 282 36284 1 . GLU 283 283 36284 1 . VAL 284 284 36284 1 . TYR 285 285 36284 1 . ILE 286 286 36284 1 . LEU 287 287 36284 1 . LEU 288 288 36284 1 . ASN 289 289 36284 1 . TRP 290 290 36284 1 . ILE 291 291 36284 1 . GLY 292 292 36284 1 . TYR 293 293 36284 1 . VAL 294 294 36284 1 . ASN 295 295 36284 1 . SER 296 296 36284 1 . GLY 297 297 36284 1 . PHE 298 298 36284 1 . ASN 299 299 36284 1 . PRO 300 300 36284 1 . LEU 301 301 36284 1 . ILE 302 302 36284 1 . TYR 303 303 36284 1 . SER 304 304 36284 1 . ARG 305 305 36284 1 . SER 306 306 36284 1 . PRO 307 307 36284 1 . ASP 308 308 36284 1 . PHE 309 309 36284 1 . ARG 310 310 36284 1 . CYS 311 311 36284 1 . ALA 312 312 36284 1 . PHE 313 313 36284 1 . GLN 314 314 36284 1 . GLU 315 315 36284 1 . LEU 316 316 36284 1 . LEU 317 317 36284 1 . ALA 318 318 36284 1 . ALA 319 319 36284 1 . ARG 320 320 36284 1 . ARG 321 321 36284 1 . SER 322 322 36284 1 . SER 323 323 36284 1 . VAL 324 324 36284 1 . LYS 325 325 36284 1 . ALA 326 326 36284 1 . HIS 327 327 36284 1 . HIS 328 328 36284 1 . HIS 329 329 36284 1 . HIS 330 330 36284 1 . HIS 331 331 36284 1 . HIS 332 332 36284 1 . HIS 333 333 36284 1 . HIS 334 334 36284 1 . HIS 335 335 36284 1 . HIS 336 336 36284 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36284 _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 . . . . . . . . . . . . . 36284 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 36284 _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' . . 7108 Spodoptera frugiperda . . . . . . . . . . 36284 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36284 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '20 mM HEPES, 100 uM [2,3,3-2H,15N]-Leu beta 2 adrenergic receptor (A59C-MTSL), 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . buffer 20 . . mM 1 . . . 36284 1 2 'beta 2 adrenergic receptor (A59C-MTSL)' [2,3,3-2H,15N]-Leu 1 $assembly 1 $entity_1 . protein 100 . . uM 10 . . . 36284 1 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36284 1 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36284 1 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 36284 _Sample.ID 2 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '20 mM HEPES, 100 uM [2,3,3-2H,15N]-Leu beta 2 adrenergic receptor (I334C-MTSL), 1 mM ascorbate, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 20 . . mM 1 . . . 36284 2 2 ascorbate 'natural abundance' . . . . . . 1 . . mM 0.1 . . . 36284 2 3 'beta 2 adrenergic receptor (I334C-MTSL)' [2,3,3-2H,15N]-Leu 1 $assembly 1 $entity_1 . protein 100 . . uM 10 . . . 36284 2 4 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36284 2 5 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36284 2 stop_ save_ save_sample_11 _Sample.Sf_category sample _Sample.Sf_framecode sample_11 _Sample.Entry_ID 36284 _Sample.ID 3 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '20 mM HEPES, 100 uM [2,3,3-2H,15N]-Leu beta 2 adrenergic receptor (I334C-MTSL), 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 20 . . mM 1 . . . 36284 3 2 'beta 2 adrenergic receptor (I334C-MTSL)' [2,3,3-2H,15N]-Leu 1 $assembly 1 $entity_1 . protein 100 . . uM 10 . . . 36284 3 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36284 3 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36284 3 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36284 _Sample.ID 4 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '20 mM HEPES, 100 uM [2,3,3-2H,15N]-Leu beta 2 adrenergic receptor (A59C-MTSL), 1 mM ascorbate, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 20 . . mM 1 . . . 36284 4 2 ascorbate 'natural abundance' . . . . . . 1 . . mM 0.1 . . . 36284 4 3 'beta 2 adrenergic receptor (A59C-MTSL)' [2,3,3-2H,15N]-Leu 1 $assembly 1 $entity_1 . protein 100 . . uM 10 . . . 36284 4 4 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36284 4 5 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36284 4 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 36284 _Sample.ID 5 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '20 mM HEPES, 100 uM [2,3,3-2H,15N]-Leu beta 2 adrenergic receptor (T136C-MTSL), 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 20 . . mM 1 . . . 36284 5 2 'beta 2 adrenergic receptor (T136C-MTSL)' [2,3,3-2H,15N]-Leu 1 $assembly 1 $entity_1 . protein 100 . . uM 10 . . . 36284 5 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36284 5 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36284 5 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 36284 _Sample.ID 6 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '20 mM HEPES, 100 uM [2,3,3-2H,15N]-Leu beta 2 adrenergic receptor (T136C-MTSL), 1 mM ascorbate, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 20 . . mM 1 . . . 36284 6 2 ascorbate 'natural abundance' . . . . . . 1 . . mM 0.1 . . . 36284 6 3 'beta 2 adrenergic receptor (T136C-MTSL)' [2,3,3-2H,15N]-Leu 1 $assembly 1 $entity_1 . protein 100 . . uM 10 . . . 36284 6 4 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36284 6 5 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36284 6 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 36284 _Sample.ID 7 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '20 mM HEPES, 100 uM [2,3,3-2H,15N]-Leu beta 2 adrenergic receptor (N148C-MTSL), 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 20 . . mM 1 . . . 36284 7 2 'beta 2 adrenergic receptor (N148C-MTSL)' [2,3,3-2H,15N]-Leu 1 $assembly 1 $entity_1 . protein 100 . . uM 10 . . . 36284 7 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36284 7 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36284 7 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 36284 _Sample.ID 8 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '20 mM HEPES, 100 uM [2,3,3-2H,15N]-Leu beta 2 adrenergic receptor (N148C-MTSL), 1 mM ascorbate, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 20 . . mM 1 . . . 36284 8 2 ascorbate 'natural abundance' . . . . . . 1 . . mM 0.1 . . . 36284 8 3 'beta 2 adrenergic receptor (N148C-MTSL)' [2,3,3-2H,15N]-Leu 1 $assembly 1 $entity_1 . protein 100 . . uM 10 . . . 36284 8 4 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36284 8 5 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36284 8 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 36284 _Sample.ID 9 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '20 mM HEPES, 100 uM [2,3,3-2H,15N]-Leu beta 2 adrenergic receptor (L266C-MTSL), 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 20 . . mM 1 . . . 36284 9 2 'beta 2 adrenergic receptor (L266C-MTSL)' [2,3,3-2H,15N]-Leu 1 $assembly 1 $entity_1 . protein 100 . . uM 10 . . . 36284 9 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36284 9 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36284 9 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 36284 _Sample.ID 10 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '20 mM HEPES, 100 uM [2,3,3-2H,15N]-Leu beta 2 adrenergic receptor (L266C-MTSL), 1 mM ascorbate, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 20 . . mM 1 . . . 36284 10 2 ascorbate 'natural abundance' . . . . . . 1 . . mM 0.1 . . . 36284 10 3 'beta 2 adrenergic receptor (L266C-MTSL)' [2,3,3-2H,15N]-Leu 1 $assembly 1 $entity_1 . protein 100 . . uM 10 . . . 36284 10 4 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36284 10 5 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36284 10 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 36284 _Sample.ID 11 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '20 mM HEPES, 100 uM [2,3,3-2H,15N]-Leu beta 2 adrenergic receptor (I334C-MTSL), 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 20 . . mM 1 . . . 36284 11 2 'beta 2 adrenergic receptor (I334C-MTSL)' [2,3,3-2H,15N]-Leu 1 $assembly 1 $entity_1 . protein 100 . . uM 10 . . . 36284 11 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36284 11 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36284 11 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 36284 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 36284 1 pH 6.5 0.1 pH 36284 1 pressure 1 . atm 36284 1 temperature 298 . K 36284 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36284 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 36284 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 36284 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36284 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36284 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 36284 2 . 'peak picking' 36284 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36284 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36284 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 36284 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 36284 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36284 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 800 . . . 36284 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 36284 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36284 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36284 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 5 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36284 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 6 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36284 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 7 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36284 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 8 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36284 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 9 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36284 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 10 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36284 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 11 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36284 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_10 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36284 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_11 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36284 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 36284 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 36284 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 36284 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 36284 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 HSQC' 1 $sample_1 isotropic 36284 1 2 '2D 1H-15N HSQC' 4 $sample_2 isotropic 36284 1 3 '2D 1H-15N HSQC' 5 $sample_3 isotropic 36284 1 4 '2D 1H-15N HSQC' 6 $sample_4 isotropic 36284 1 5 '2D 1H-15N HSQC' 7 $sample_5 isotropic 36284 1 6 '2D 1H-15N HSQC' 8 $sample_6 isotropic 36284 1 7 '2D 1H-15N HSQC' 9 $sample_7 isotropic 36284 1 8 '2D 1H-15N HSQC' 10 $sample_8 isotropic 36284 1 9 '2D 1H-15N HSQC' 11 $sample_9 isotropic 36284 1 10 '2D 1H-15N HSQC' 2 $sample_10 isotropic 36284 1 11 '2D 1H-15N HSQC' 3 $sample_11 isotropic 36284 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 19 19 LEU H H 1 7.96 0.02 . 1 . . . . A 42 LEU HN . 36284 1 2 . 1 . 1 19 19 LEU N N 15 122.09 0.30 . 1 . . . . A 42 LEU N . 36284 1 3 . 1 . 1 22 22 LEU H H 1 8.23 0.02 . 1 . . . . A 45 LEU HN . 36284 1 4 . 1 . 1 22 22 LEU N N 15 117.04 0.30 . 1 . . . . A 45 LEU N . 36284 1 5 . 1 . 1 30 30 LEU H H 1 8.01 0.02 . 1 . . . . A 53 LEU HN . 36284 1 6 . 1 . 1 30 30 LEU N N 15 123.43 0.30 . 1 . . . . A 53 LEU N . 36284 1 7 . 1 . 1 41 41 LEU H H 1 7.88 0.02 . 1 . . . . A 64 LEU HN . 36284 1 8 . 1 . 1 41 41 LEU N N 15 117.45 0.30 . 1 . . . . A 64 LEU N . 36284 1 9 . 1 . 1 57 57 LEU H H 1 8.90 0.02 . 1 . . . . A 80 LEU HN . 36284 1 10 . 1 . 1 57 57 LEU N N 15 122.03 0.30 . 1 . . . . A 80 LEU N . 36284 1 11 . 1 . 1 61 61 LEU H H 1 8.13 0.02 . 1 . . . . A 84 LEU HN . 36284 1 12 . 1 . 1 61 61 LEU N N 15 114.37 0.30 . 1 . . . . A 84 LEU N . 36284 1 13 . 1 . 1 92 92 LEU H H 1 8.64 0.02 . 1 . . . . A 115 LEU HN . 36284 1 14 . 1 . 1 92 92 LEU N N 15 124.09 0.30 . 1 . . . . A 115 LEU N . 36284 1 15 . 1 . 1 121 121 LEU H H 1 8.04 0.02 . 1 . . . . A 144 LEU HN . 36284 1 16 . 1 . 1 121 121 LEU N N 15 120.20 0.30 . 1 . . . . A 144 LEU N . 36284 1 17 . 1 . 1 122 122 LEU H H 1 7.61 0.02 . 1 . . . . A 145 LEU HN . 36284 1 18 . 1 . 1 122 122 LEU N N 15 120.86 0.30 . 1 . . . . A 145 LEU N . 36284 1 19 . 1 . 1 132 132 LEU H H 1 8.21 0.02 . 1 . . . . A 155 LEU HN . 36284 1 20 . 1 . 1 132 132 LEU N N 15 120.15 0.30 . 1 . . . . A 155 LEU N . 36284 1 21 . 1 . 1 140 140 LEU H H 1 8.65 0.02 . 1 . . . . A 163 LEU HN . 36284 1 22 . 1 . 1 140 140 LEU N N 15 122.57 0.30 . 1 . . . . A 163 LEU N . 36284 1 23 . 1 . 1 144 144 LEU H H 1 7.15 0.02 . 1 . . . . A 167 LEU HN . 36284 1 24 . 1 . 1 144 144 LEU N N 15 113.94 0.30 . 1 . . . . A 167 LEU N . 36284 1 25 . 1 . 1 189 189 LEU H H 1 7.95 0.02 . 1 . . . . A 212 LEU HN . 36284 1 26 . 1 . 1 189 189 LEU N N 15 116.72 0.30 . 1 . . . . A 212 LEU N . 36284 1 27 . 1 . 1 207 207 LEU H H 1 7.85 0.02 . 1 . . . . A 230 LEU HN . 36284 1 28 . 1 . 1 207 207 LEU N N 15 120.52 0.30 . 1 . . . . A 230 LEU N . 36284 1 29 . 1 . 1 243 243 CYS H H 1 8.11 0.02 . 1 . . . . A 266 CYS HN . 36284 1 30 . 1 . 1 243 243 CYS N N 15 121.21 0.30 . 1 . . . . A 266 CYS N . 36284 1 31 . 1 . 1 261 261 LEU H H 1 8.39 0.02 . 1 . . . . A 284 LEU HN . 36284 1 32 . 1 . 1 261 261 LEU N N 15 124.84 0.30 . 1 . . . . A 284 LEU N . 36284 1 33 . 1 . 1 264 264 LEU H H 1 7.81 0.02 . 1 . . . . A 287 LEU HN . 36284 1 34 . 1 . 1 264 264 LEU N N 15 120.47 0.30 . 1 . . . . A 287 LEU N . 36284 1 35 . 1 . 1 288 288 LEU H H 1 8.31 0.02 . 1 . . . . A 311 LEU HN . 36284 1 36 . 1 . 1 288 288 LEU N N 15 114.41 0.30 . 1 . . . . A 311 LEU N . 36284 1 37 . 1 . 1 317 317 LEU H H 1 7.77 0.02 . 1 . . . . A 340 LEU HN . 36284 1 38 . 1 . 1 317 317 LEU N N 15 116.41 0.30 . 1 . . . . A 340 LEU N . 36284 1 stop_ save_