data_27295 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27295 _Entry.Title ; Methyl-methionine resonance assignments for Turkey beta-1 adrenergic receptor, Delta5-L190M mutant, Isoprenaline-bound form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-10-26 _Entry.Accession_date 2017-10-26 _Entry.Last_release_date 2017-10-26 _Entry.Original_release_date 2017-10-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . 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 Andras Solt . . . . 27295 2 Mark Bostock . J. . . 27295 3 Binesh Shrestha . . . . 27295 4 Prashant Kumar . . . . 27295 5 Tony Warne . . . . 27295 6 Christopher Tate . G. . . 27295 7 Daniel Nietlispach . . . . 27295 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27295 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 27295 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 27295 '1H chemical shifts' 42 27295 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 . . 2018-01-29 . original BMRB . 27295 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27292 'Turkey beta-1 adrenergic receptor, Delta5 mutant, Apo form' 27295 BMRB 27293 'Turkey beta-1 adrenergic receptor, Delta5 mutant, Isoprenaline-bound form' 27295 BMRB 27294 'Turkey beta-1 adrenergic receptor, Delta5-L190M mutant, Apo form' 27295 BMRB 27296 ; Turkey beta-1 adrenergic receptor, Delta5-L190M mutant, bound to nanobody Nb6B9, without orthosteric ligand ; 27295 BMRB 27297 ; Turkey beta-1 adrenergic receptor, Delta5-L190M mutant, bound to nanobody Nb6B9 and full agonist isoprenaline ; 27295 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27295 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41467-017-02008-y _Citation.PubMed_ID 29176642 _Citation.Full_citation . _Citation.Title ; Insight into partial agonism by observing multiple equilibria for ligand-bound and Gs-mimetic nanobody-bound beta1-adrenergic receptor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 8 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1795 _Citation.Page_last 1795 _Citation.Year 2017 _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 Andras Solt . . . . 27295 1 2 Mark Bostock . J. . . 27295 1 3 Binesh Shrestha . . . . 27295 1 4 Prashant Kumar . . . . 27295 1 5 Tony Warne . . . . 27295 1 6 Christopher Tate . G. . . 27295 1 7 Daniel Nietlispach . . . . 27295 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID GPCR 27295 1 'Solution NMR' 27295 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27295 _Assembly.ID 1 _Assembly.Name 'Turkey beta-1 adrenergic receptor, Delta5-L190M mutant, Isoprenaline-bound form' _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 'Turkey beta-1 adrenergic receptor, Delta5-L190M mutant, conformer 1' 1 $Turkey_B1AR_D5_L190M A . yes native no no . . . 27295 1 2 'Turkey beta-1 adrenergic receptor, Delta5-L190M mutant, conformer 2' 1 $Turkey_B1AR_D5_L190M A . yes native no no . . . 27295 1 3 Isoprenaline 2 $entity_5FW B . no native no no . . . 27295 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 162 162 SG . 1 . 1 CYS 168 168 SG . . . 192 CYS SG . . . 198 CYS SG 27295 1 2 disulfide single . 1 . 1 CYS 84 84 SG . 1 . 1 CYS 169 169 SG . . . 114 CYS SG . . . 199 CYS SG 27295 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Turkey_B1AR_D5_L190M _Entity.Sf_category entity _Entity.Sf_framecode Turkey_B1AR_D5_L190M _Entity.Entry_ID 27295 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Turkey_B1AR_D5_L190M _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 ; MGAELLSQQWEAGLSLLLAL VVLLIVAGNVLVIAAIGSTQ RLQTLTNLFITSLACADLVM GLLVVPFGATLVVRGTWLWG SFLCELWTSLDVLCVTASIW TLCVIAIDRYLAITSPFRYQ SLMTRARAKVIICTVWAISA LVSFLPIMLHWWRDEDPQAM KCYQDPGCCDFVTNRAYAIA SSIISFYIPLLIMIFVYLRV YREAKEQIRKIDRASKRKTS RVAAMREHKALKTLGIIMGV FTLCWLPFFLVNIVNVFNRD LVPDWLFVAFNWLGYANSAA NPIIYCRSPDFRKAFKRLLA FPRKADRRLHHHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 317 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'G-protein coupled receptor' 27295 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 1 MET . 27295 1 2 2 GLY . 27295 1 3 33 ALA . 27295 1 4 34 GLU . 27295 1 5 35 LEU . 27295 1 6 36 LEU . 27295 1 7 37 SER . 27295 1 8 38 GLN . 27295 1 9 39 GLN . 27295 1 10 40 TRP . 27295 1 11 41 GLU . 27295 1 12 42 ALA . 27295 1 13 43 GLY . 27295 1 14 44 LEU . 27295 1 15 45 SER . 27295 1 16 46 LEU . 27295 1 17 47 LEU . 27295 1 18 48 LEU . 27295 1 19 49 ALA . 27295 1 20 50 LEU . 27295 1 21 51 VAL . 27295 1 22 52 VAL . 27295 1 23 53 LEU . 27295 1 24 54 LEU . 27295 1 25 55 ILE . 27295 1 26 56 VAL . 27295 1 27 57 ALA . 27295 1 28 58 GLY . 27295 1 29 59 ASN . 27295 1 30 60 VAL . 27295 1 31 61 LEU . 27295 1 32 62 VAL . 27295 1 33 63 ILE . 27295 1 34 64 ALA . 27295 1 35 65 ALA . 27295 1 36 66 ILE . 27295 1 37 67 GLY . 27295 1 38 68 SER . 27295 1 39 69 THR . 27295 1 40 70 GLN . 27295 1 41 71 ARG . 27295 1 42 72 LEU . 27295 1 43 73 GLN . 27295 1 44 74 THR . 27295 1 45 75 LEU . 27295 1 46 76 THR . 27295 1 47 77 ASN . 27295 1 48 78 LEU . 27295 1 49 79 PHE . 27295 1 50 80 ILE . 27295 1 51 81 THR . 27295 1 52 82 SER . 27295 1 53 83 LEU . 27295 1 54 84 ALA . 27295 1 55 85 CYS . 27295 1 56 86 ALA . 27295 1 57 87 ASP . 27295 1 58 88 LEU . 27295 1 59 89 VAL . 27295 1 60 90 MET . 27295 1 61 91 GLY . 27295 1 62 92 LEU . 27295 1 63 93 LEU . 27295 1 64 94 VAL . 27295 1 65 95 VAL . 27295 1 66 96 PRO . 27295 1 67 97 PHE . 27295 1 68 98 GLY . 27295 1 69 99 ALA . 27295 1 70 100 THR . 27295 1 71 101 LEU . 27295 1 72 102 VAL . 27295 1 73 103 VAL . 27295 1 74 104 ARG . 27295 1 75 105 GLY . 27295 1 76 106 THR . 27295 1 77 107 TRP . 27295 1 78 108 LEU . 27295 1 79 109 TRP . 27295 1 80 110 GLY . 27295 1 81 111 SER . 27295 1 82 112 PHE . 27295 1 83 113 LEU . 27295 1 84 114 CYS . 27295 1 85 115 GLU . 27295 1 86 116 LEU . 27295 1 87 117 TRP . 27295 1 88 118 THR . 27295 1 89 119 SER . 27295 1 90 120 LEU . 27295 1 91 121 ASP . 27295 1 92 122 VAL . 27295 1 93 123 LEU . 27295 1 94 124 CYS . 27295 1 95 125 VAL . 27295 1 96 126 THR . 27295 1 97 127 ALA . 27295 1 98 128 SER . 27295 1 99 129 ILE . 27295 1 100 130 TRP . 27295 1 101 131 THR . 27295 1 102 132 LEU . 27295 1 103 133 CYS . 27295 1 104 134 VAL . 27295 1 105 135 ILE . 27295 1 106 136 ALA . 27295 1 107 137 ILE . 27295 1 108 138 ASP . 27295 1 109 139 ARG . 27295 1 110 140 TYR . 27295 1 111 141 LEU . 27295 1 112 142 ALA . 27295 1 113 143 ILE . 27295 1 114 144 THR . 27295 1 115 145 SER . 27295 1 116 146 PRO . 27295 1 117 147 PHE . 27295 1 118 148 ARG . 27295 1 119 149 TYR . 27295 1 120 150 GLN . 27295 1 121 151 SER . 27295 1 122 152 LEU . 27295 1 123 153 MET . 27295 1 124 154 THR . 27295 1 125 155 ARG . 27295 1 126 156 ALA . 27295 1 127 157 ARG . 27295 1 128 158 ALA . 27295 1 129 159 LYS . 27295 1 130 160 VAL . 27295 1 131 161 ILE . 27295 1 132 162 ILE . 27295 1 133 163 CYS . 27295 1 134 164 THR . 27295 1 135 165 VAL . 27295 1 136 166 TRP . 27295 1 137 167 ALA . 27295 1 138 168 ILE . 27295 1 139 169 SER . 27295 1 140 170 ALA . 27295 1 141 171 LEU . 27295 1 142 172 VAL . 27295 1 143 173 SER . 27295 1 144 174 PHE . 27295 1 145 175 LEU . 27295 1 146 176 PRO . 27295 1 147 177 ILE . 27295 1 148 178 MET . 27295 1 149 179 LEU . 27295 1 150 180 HIS . 27295 1 151 181 TRP . 27295 1 152 182 TRP . 27295 1 153 183 ARG . 27295 1 154 184 ASP . 27295 1 155 185 GLU . 27295 1 156 186 ASP . 27295 1 157 187 PRO . 27295 1 158 188 GLN . 27295 1 159 189 ALA . 27295 1 160 190 MET . 27295 1 161 191 LYS . 27295 1 162 192 CYS . 27295 1 163 193 TYR . 27295 1 164 194 GLN . 27295 1 165 195 ASP . 27295 1 166 196 PRO . 27295 1 167 197 GLY . 27295 1 168 198 CYS . 27295 1 169 199 CYS . 27295 1 170 200 ASP . 27295 1 171 201 PHE . 27295 1 172 202 VAL . 27295 1 173 203 THR . 27295 1 174 204 ASN . 27295 1 175 205 ARG . 27295 1 176 206 ALA . 27295 1 177 207 TYR . 27295 1 178 208 ALA . 27295 1 179 209 ILE . 27295 1 180 210 ALA . 27295 1 181 211 SER . 27295 1 182 212 SER . 27295 1 183 213 ILE . 27295 1 184 214 ILE . 27295 1 185 215 SER . 27295 1 186 216 PHE . 27295 1 187 217 TYR . 27295 1 188 218 ILE . 27295 1 189 219 PRO . 27295 1 190 220 LEU . 27295 1 191 221 LEU . 27295 1 192 222 ILE . 27295 1 193 223 MET . 27295 1 194 224 ILE . 27295 1 195 225 PHE . 27295 1 196 226 VAL . 27295 1 197 227 TYR . 27295 1 198 228 LEU . 27295 1 199 229 ARG . 27295 1 200 230 VAL . 27295 1 201 231 TYR . 27295 1 202 232 ARG . 27295 1 203 233 GLU . 27295 1 204 234 ALA . 27295 1 205 235 LYS . 27295 1 206 236 GLU . 27295 1 207 237 GLN . 27295 1 208 238 ILE . 27295 1 209 239 ARG . 27295 1 210 240 LYS . 27295 1 211 241 ILE . 27295 1 212 242 ASP . 27295 1 213 243 ARG . 27295 1 214 272 ALA . 27295 1 215 273 SER . 27295 1 216 274 LYS . 27295 1 217 275 ARG . 27295 1 218 276 LYS . 27295 1 219 277 THR . 27295 1 220 278 SER . 27295 1 221 279 ARG . 27295 1 222 280 VAL . 27295 1 223 281 ALA . 27295 1 224 282 ALA . 27295 1 225 283 MET . 27295 1 226 284 ARG . 27295 1 227 285 GLU . 27295 1 228 286 HIS . 27295 1 229 287 LYS . 27295 1 230 288 ALA . 27295 1 231 289 LEU . 27295 1 232 290 LYS . 27295 1 233 291 THR . 27295 1 234 292 LEU . 27295 1 235 293 GLY . 27295 1 236 294 ILE . 27295 1 237 295 ILE . 27295 1 238 296 MET . 27295 1 239 297 GLY . 27295 1 240 298 VAL . 27295 1 241 299 PHE . 27295 1 242 300 THR . 27295 1 243 301 LEU . 27295 1 244 302 CYS . 27295 1 245 303 TRP . 27295 1 246 304 LEU . 27295 1 247 305 PRO . 27295 1 248 306 PHE . 27295 1 249 307 PHE . 27295 1 250 308 LEU . 27295 1 251 309 VAL . 27295 1 252 310 ASN . 27295 1 253 311 ILE . 27295 1 254 312 VAL . 27295 1 255 313 ASN . 27295 1 256 314 VAL . 27295 1 257 315 PHE . 27295 1 258 316 ASN . 27295 1 259 317 ARG . 27295 1 260 318 ASP . 27295 1 261 319 LEU . 27295 1 262 320 VAL . 27295 1 263 321 PRO . 27295 1 264 322 ASP . 27295 1 265 323 TRP . 27295 1 266 324 LEU . 27295 1 267 325 PHE . 27295 1 268 326 VAL . 27295 1 269 327 ALA . 27295 1 270 328 PHE . 27295 1 271 329 ASN . 27295 1 272 330 TRP . 27295 1 273 331 LEU . 27295 1 274 332 GLY . 27295 1 275 333 TYR . 27295 1 276 334 ALA . 27295 1 277 335 ASN . 27295 1 278 336 SER . 27295 1 279 337 ALA . 27295 1 280 338 ALA . 27295 1 281 339 ASN . 27295 1 282 340 PRO . 27295 1 283 341 ILE . 27295 1 284 342 ILE . 27295 1 285 343 TYR . 27295 1 286 344 CYS . 27295 1 287 345 ARG . 27295 1 288 346 SER . 27295 1 289 347 PRO . 27295 1 290 348 ASP . 27295 1 291 349 PHE . 27295 1 292 350 ARG . 27295 1 293 351 LYS . 27295 1 294 352 ALA . 27295 1 295 353 PHE . 27295 1 296 354 LYS . 27295 1 297 355 ARG . 27295 1 298 356 LEU . 27295 1 299 357 LEU . 27295 1 300 358 ALA . 27295 1 301 359 PHE . 27295 1 302 360 PRO . 27295 1 303 361 ARG . 27295 1 304 362 LYS . 27295 1 305 363 ALA . 27295 1 306 364 ASP . 27295 1 307 365 ARG . 27295 1 308 366 ARG . 27295 1 309 367 LEU . 27295 1 310 484 HIS . 27295 1 311 485 HIS . 27295 1 312 486 HIS . 27295 1 313 487 HIS . 27295 1 314 488 HIS . 27295 1 315 489 HIS . 27295 1 316 490 HIS . 27295 1 317 491 HIS . 27295 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27295 1 . GLY 2 2 27295 1 . ALA 3 3 27295 1 . GLU 4 4 27295 1 . LEU 5 5 27295 1 . LEU 6 6 27295 1 . SER 7 7 27295 1 . GLN 8 8 27295 1 . GLN 9 9 27295 1 . TRP 10 10 27295 1 . GLU 11 11 27295 1 . ALA 12 12 27295 1 . GLY 13 13 27295 1 . LEU 14 14 27295 1 . SER 15 15 27295 1 . LEU 16 16 27295 1 . LEU 17 17 27295 1 . LEU 18 18 27295 1 . ALA 19 19 27295 1 . LEU 20 20 27295 1 . VAL 21 21 27295 1 . VAL 22 22 27295 1 . LEU 23 23 27295 1 . LEU 24 24 27295 1 . ILE 25 25 27295 1 . VAL 26 26 27295 1 . ALA 27 27 27295 1 . GLY 28 28 27295 1 . ASN 29 29 27295 1 . VAL 30 30 27295 1 . LEU 31 31 27295 1 . VAL 32 32 27295 1 . ILE 33 33 27295 1 . ALA 34 34 27295 1 . ALA 35 35 27295 1 . ILE 36 36 27295 1 . GLY 37 37 27295 1 . SER 38 38 27295 1 . THR 39 39 27295 1 . GLN 40 40 27295 1 . ARG 41 41 27295 1 . LEU 42 42 27295 1 . GLN 43 43 27295 1 . THR 44 44 27295 1 . LEU 45 45 27295 1 . THR 46 46 27295 1 . ASN 47 47 27295 1 . LEU 48 48 27295 1 . PHE 49 49 27295 1 . ILE 50 50 27295 1 . THR 51 51 27295 1 . SER 52 52 27295 1 . LEU 53 53 27295 1 . ALA 54 54 27295 1 . CYS 55 55 27295 1 . ALA 56 56 27295 1 . ASP 57 57 27295 1 . LEU 58 58 27295 1 . VAL 59 59 27295 1 . MET 60 60 27295 1 . GLY 61 61 27295 1 . LEU 62 62 27295 1 . LEU 63 63 27295 1 . VAL 64 64 27295 1 . VAL 65 65 27295 1 . PRO 66 66 27295 1 . PHE 67 67 27295 1 . GLY 68 68 27295 1 . ALA 69 69 27295 1 . THR 70 70 27295 1 . LEU 71 71 27295 1 . VAL 72 72 27295 1 . VAL 73 73 27295 1 . ARG 74 74 27295 1 . GLY 75 75 27295 1 . THR 76 76 27295 1 . TRP 77 77 27295 1 . LEU 78 78 27295 1 . TRP 79 79 27295 1 . GLY 80 80 27295 1 . SER 81 81 27295 1 . PHE 82 82 27295 1 . LEU 83 83 27295 1 . CYS 84 84 27295 1 . GLU 85 85 27295 1 . LEU 86 86 27295 1 . TRP 87 87 27295 1 . THR 88 88 27295 1 . SER 89 89 27295 1 . LEU 90 90 27295 1 . ASP 91 91 27295 1 . VAL 92 92 27295 1 . LEU 93 93 27295 1 . CYS 94 94 27295 1 . VAL 95 95 27295 1 . THR 96 96 27295 1 . ALA 97 97 27295 1 . SER 98 98 27295 1 . ILE 99 99 27295 1 . TRP 100 100 27295 1 . THR 101 101 27295 1 . LEU 102 102 27295 1 . CYS 103 103 27295 1 . VAL 104 104 27295 1 . ILE 105 105 27295 1 . ALA 106 106 27295 1 . ILE 107 107 27295 1 . ASP 108 108 27295 1 . ARG 109 109 27295 1 . TYR 110 110 27295 1 . LEU 111 111 27295 1 . ALA 112 112 27295 1 . ILE 113 113 27295 1 . THR 114 114 27295 1 . SER 115 115 27295 1 . PRO 116 116 27295 1 . PHE 117 117 27295 1 . ARG 118 118 27295 1 . TYR 119 119 27295 1 . GLN 120 120 27295 1 . SER 121 121 27295 1 . LEU 122 122 27295 1 . MET 123 123 27295 1 . THR 124 124 27295 1 . ARG 125 125 27295 1 . ALA 126 126 27295 1 . ARG 127 127 27295 1 . ALA 128 128 27295 1 . LYS 129 129 27295 1 . VAL 130 130 27295 1 . ILE 131 131 27295 1 . ILE 132 132 27295 1 . CYS 133 133 27295 1 . THR 134 134 27295 1 . VAL 135 135 27295 1 . TRP 136 136 27295 1 . ALA 137 137 27295 1 . ILE 138 138 27295 1 . SER 139 139 27295 1 . ALA 140 140 27295 1 . LEU 141 141 27295 1 . VAL 142 142 27295 1 . SER 143 143 27295 1 . PHE 144 144 27295 1 . LEU 145 145 27295 1 . PRO 146 146 27295 1 . ILE 147 147 27295 1 . MET 148 148 27295 1 . LEU 149 149 27295 1 . HIS 150 150 27295 1 . TRP 151 151 27295 1 . TRP 152 152 27295 1 . ARG 153 153 27295 1 . ASP 154 154 27295 1 . GLU 155 155 27295 1 . ASP 156 156 27295 1 . PRO 157 157 27295 1 . GLN 158 158 27295 1 . ALA 159 159 27295 1 . MET 160 160 27295 1 . LYS 161 161 27295 1 . CYS 162 162 27295 1 . TYR 163 163 27295 1 . GLN 164 164 27295 1 . ASP 165 165 27295 1 . PRO 166 166 27295 1 . GLY 167 167 27295 1 . CYS 168 168 27295 1 . CYS 169 169 27295 1 . ASP 170 170 27295 1 . PHE 171 171 27295 1 . VAL 172 172 27295 1 . THR 173 173 27295 1 . ASN 174 174 27295 1 . ARG 175 175 27295 1 . ALA 176 176 27295 1 . TYR 177 177 27295 1 . ALA 178 178 27295 1 . ILE 179 179 27295 1 . ALA 180 180 27295 1 . SER 181 181 27295 1 . SER 182 182 27295 1 . ILE 183 183 27295 1 . ILE 184 184 27295 1 . SER 185 185 27295 1 . PHE 186 186 27295 1 . TYR 187 187 27295 1 . ILE 188 188 27295 1 . PRO 189 189 27295 1 . LEU 190 190 27295 1 . LEU 191 191 27295 1 . ILE 192 192 27295 1 . MET 193 193 27295 1 . ILE 194 194 27295 1 . PHE 195 195 27295 1 . VAL 196 196 27295 1 . TYR 197 197 27295 1 . LEU 198 198 27295 1 . ARG 199 199 27295 1 . VAL 200 200 27295 1 . TYR 201 201 27295 1 . ARG 202 202 27295 1 . GLU 203 203 27295 1 . ALA 204 204 27295 1 . LYS 205 205 27295 1 . GLU 206 206 27295 1 . GLN 207 207 27295 1 . ILE 208 208 27295 1 . ARG 209 209 27295 1 . LYS 210 210 27295 1 . ILE 211 211 27295 1 . ASP 212 212 27295 1 . ARG 213 213 27295 1 . ALA 214 214 27295 1 . SER 215 215 27295 1 . LYS 216 216 27295 1 . ARG 217 217 27295 1 . LYS 218 218 27295 1 . THR 219 219 27295 1 . SER 220 220 27295 1 . ARG 221 221 27295 1 . VAL 222 222 27295 1 . ALA 223 223 27295 1 . ALA 224 224 27295 1 . MET 225 225 27295 1 . ARG 226 226 27295 1 . GLU 227 227 27295 1 . HIS 228 228 27295 1 . LYS 229 229 27295 1 . ALA 230 230 27295 1 . LEU 231 231 27295 1 . LYS 232 232 27295 1 . THR 233 233 27295 1 . LEU 234 234 27295 1 . GLY 235 235 27295 1 . ILE 236 236 27295 1 . ILE 237 237 27295 1 . MET 238 238 27295 1 . GLY 239 239 27295 1 . VAL 240 240 27295 1 . PHE 241 241 27295 1 . THR 242 242 27295 1 . LEU 243 243 27295 1 . CYS 244 244 27295 1 . TRP 245 245 27295 1 . LEU 246 246 27295 1 . PRO 247 247 27295 1 . PHE 248 248 27295 1 . PHE 249 249 27295 1 . LEU 250 250 27295 1 . VAL 251 251 27295 1 . ASN 252 252 27295 1 . ILE 253 253 27295 1 . VAL 254 254 27295 1 . ASN 255 255 27295 1 . VAL 256 256 27295 1 . PHE 257 257 27295 1 . ASN 258 258 27295 1 . ARG 259 259 27295 1 . ASP 260 260 27295 1 . LEU 261 261 27295 1 . VAL 262 262 27295 1 . PRO 263 263 27295 1 . ASP 264 264 27295 1 . TRP 265 265 27295 1 . LEU 266 266 27295 1 . PHE 267 267 27295 1 . VAL 268 268 27295 1 . ALA 269 269 27295 1 . PHE 270 270 27295 1 . ASN 271 271 27295 1 . TRP 272 272 27295 1 . LEU 273 273 27295 1 . GLY 274 274 27295 1 . TYR 275 275 27295 1 . ALA 276 276 27295 1 . ASN 277 277 27295 1 . SER 278 278 27295 1 . ALA 279 279 27295 1 . ALA 280 280 27295 1 . ASN 281 281 27295 1 . PRO 282 282 27295 1 . ILE 283 283 27295 1 . ILE 284 284 27295 1 . TYR 285 285 27295 1 . CYS 286 286 27295 1 . ARG 287 287 27295 1 . SER 288 288 27295 1 . PRO 289 289 27295 1 . ASP 290 290 27295 1 . PHE 291 291 27295 1 . ARG 292 292 27295 1 . LYS 293 293 27295 1 . ALA 294 294 27295 1 . PHE 295 295 27295 1 . LYS 296 296 27295 1 . ARG 297 297 27295 1 . LEU 298 298 27295 1 . LEU 299 299 27295 1 . ALA 300 300 27295 1 . PHE 301 301 27295 1 . PRO 302 302 27295 1 . ARG 303 303 27295 1 . LYS 304 304 27295 1 . ALA 305 305 27295 1 . ASP 306 306 27295 1 . ARG 307 307 27295 1 . ARG 308 308 27295 1 . LEU 309 309 27295 1 . HIS 310 310 27295 1 . HIS 311 311 27295 1 . HIS 312 312 27295 1 . HIS 313 313 27295 1 . HIS 314 314 27295 1 . HIS 315 315 27295 1 . HIS 316 316 27295 1 . HIS 317 317 27295 1 stop_ save_ save_entity_5FW _Entity.Sf_category entity _Entity.Sf_framecode entity_5FW _Entity.Entry_ID 27295 _Entity.ID 2 _Entity.BMRB_code 5FW _Entity.Name entity_5FW _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 5FW _Entity.Nonpolymer_comp_label $chem_comp_5FW _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 211.258 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ISOPRENALINE BMRB 27295 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ISOPRENALINE BMRB 27295 2 5FW 'Three letter code' 27295 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 5FW $chem_comp_5FW 27295 2 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 27295 _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 $Turkey_B1AR_D5_L190M . 9103 organism . 'Meleagris gallopavo' Turkey . . Eukaryota Metazoa Meleagris gallopavo . . . . . . . . . . . . . 27295 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 27295 _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 $Turkey_B1AR_D5_L190M . 'recombinant technology' 'Spodoptera frugiperda' . . . Spodoptera frugiperda . . . . . . pBacPAK8 . . . 27295 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_5FW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5FW _Chem_comp.Entry_ID 27295 _Chem_comp.ID 5FW _Chem_comp.Provenance PDB _Chem_comp.Name ISOPRENALINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 5FW _Chem_comp.PDB_code 5FW _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 5FW _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H17 N O3' _Chem_comp.Formula_weight 211.258 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2Y03 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)NCC(c1ccc(c(c1)O)O)O SMILES 'OpenEye OEToolkits' 1.6.1 27295 5FW CC(C)NC[C@@H](c1ccc(c(c1)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.6.1 27295 5FW CC(C)NC[C@H](O)c1ccc(O)c(O)c1 SMILES_CANONICAL CACTVS 3.352 27295 5FW CC(C)NC[CH](O)c1ccc(O)c(O)c1 SMILES CACTVS 3.352 27295 5FW ; InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1 ; InChI InChI 1.03 27295 5FW JWZZKOKVBUJMES-NSHDSACASA-N InChIKey InChI 1.03 27295 5FW stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 27295 5FW stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CAI CAI CAI CAI . C . . N 0 . . . 1 no no . . . . 12.882 . -12.863 . 17.954 . 5.220 -1.181 0.121 1 . 27295 5FW CAG CAG CAG CAG . C . . N 0 . . . 1 no no . . . . 11.430 . -12.467 . 17.738 . 3.970 -0.513 0.696 2 . 27295 5FW CAJ CAJ CAJ CAJ . C . . N 0 . . . 1 no no . . . . 10.561 . -13.712 . 17.824 . 4.359 0.804 1.371 3 . 27295 5FW NAD NAD NAD NAD . N . . N 0 . . . 1 no no . . . . 11.036 . -11.476 . 18.771 . 3.017 -0.243 -0.389 4 . 27295 5FW CAF CAF CAF CAF . C . . N 0 . . . 1 no no . . . . 9.593 . -11.236 . 18.970 . 1.642 -0.172 0.123 5 . 27295 5FW CAE CAE CAE CAE . C . . R 0 . . . 1 no no . . . . 9.391 . -10.150 . 20.037 . 0.680 0.109 -1.034 6 . 27295 5FW OAA OAA OAA OAA . O . . N 0 . . . 1 no no . . . . 9.894 . -10.592 . 21.308 . 1.025 1.353 -1.647 7 . 27295 5FW CAH CAH CAH CAH . C . . N 0 . . . 1 yes no . . . . 7.891 . -9.827 . 20.157 . -0.730 0.182 -0.508 8 . 27295 5FW CAK CAK CAK CAK . C . . N 0 . . . 1 yes no . . . . 7.235 . -9.238 . 19.074 . -1.538 -0.939 -0.544 9 . 27295 5FW CAL CAL CAL CAL . C . . N 0 . . . 1 yes no . . . . 7.177 . -10.130 . 21.336 . -1.211 1.368 0.014 10 . 27295 5FW CAN CAN CAN CAN . C . . N 0 . . . 1 yes no . . . . 5.810 . -9.842 . 21.416 . -2.505 1.440 0.498 11 . 27295 5FW CAO CAO CAO CAO . C . . N 0 . . . 1 yes no . . . . 5.163 . -9.257 . 20.324 . -3.321 0.322 0.460 12 . 27295 5FW OAC OAC OAC OAC . O . . N 0 . . . 1 no no . . . . 3.839 . -8.962 . 20.382 . -4.594 0.391 0.936 13 . 27295 5FW CAM CAM CAM CAM . C . . N 0 . . . 1 yes no . . . . 5.873 . -8.951 . 19.158 . -2.835 -0.874 -0.061 14 . 27295 5FW OAB OAB OAB OAB . O . . N 0 . . . 1 no no . . . . 5.233 . -8.367 . 18.102 . -3.632 -1.976 -0.095 15 . 27295 5FW HAI1 HAI1 HAI1 HAI1 . H . . N 0 . . . 0 no no . . . . 13.385 . -12.959 . 16.981 . 5.927 -1.381 0.926 16 . 27295 5FW HAI2 HAI2 HAI2 HAI2 . H . . N 0 . . . 0 no no . . . . 13.387 . -12.091 . 18.553 . 4.943 -2.119 -0.360 17 . 27295 5FW HAI3 HAI3 HAI3 HAI3 . H . . N 0 . . . 0 no no . . . . 12.924 . -13.826 . 18.484 . 5.682 -0.519 -0.612 18 . 27295 5FW HAG HAG HAG HAG . H . . N 0 . . . 1 no no . . . . 11.299 . -12.010 . 16.746 . 3.508 -1.174 1.428 19 . 27295 5FW HAJ1 HAJ1 HAJ1 HAJ1 . H . . N 0 . . . 0 no no . . . . 10.351 . -14.084 . 16.810 . 4.821 1.466 0.638 20 . 27295 5FW HAJ2 HAJ2 HAJ2 HAJ2 . H . . N 0 . . . 0 no no . . . . 11.089 . -14.488 . 18.397 . 3.468 1.280 1.780 21 . 27295 5FW HAJ3 HAJ3 HAJ3 HAJ3 . H . . N 0 . . . 0 no no . . . . 9.614 . -13.464 . 18.327 . 5.066 0.604 2.176 22 . 27295 5FW HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 11.398 . -11.806 . 19.643 . 3.262 0.601 -0.885 23 . 27295 5FW HAF1 HAF1 HAF1 HAF1 . H . . N 0 . . . 0 no no . . . . 9.144 . -10.905 . 18.022 . 1.379 -1.121 0.591 24 . 27295 5FW HAF2 HAF2 HAF2 HAF2 . H . . N 0 . . . 0 no no . . . . 9.111 . -12.167 . 19.302 . 1.569 0.629 0.859 25 . 27295 5FW HAE HAE HAE HAE . H . . N 0 . . . 1 no no . . . . 9.944 . -9.248 . 19.737 . 0.753 -0.691 -1.770 26 . 27295 5FW HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 10.838 . -10.690 . 21.259 . 0.982 2.112 -1.050 27 . 27295 5FW HAK HAK HAK HAK . H . . N 0 . . . 1 no no . . . . 7.782 . -9.005 . 18.172 . -1.159 -1.866 -0.948 28 . 27295 5FW HAL HAL HAL HAL . H . . N 0 . . . 1 no no . . . . 7.685 . -10.583 . 22.175 . -0.576 2.241 0.044 29 . 27295 5FW HAN HAN HAN HAN . H . . N 0 . . . 1 no no . . . . 5.258 . -10.070 . 22.316 . -2.878 2.368 0.906 30 . 27295 5FW HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 3.569 . -8.893 . 21.290 . -5.248 0.647 0.272 31 . 27295 5FW HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 4.319 . -8.231 . 18.321 . -3.575 -2.527 0.697 32 . 27295 5FW stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CAI CAG no N 1 . 27295 5FW 2 . SING CAG CAJ no N 2 . 27295 5FW 3 . SING CAG NAD no N 3 . 27295 5FW 4 . SING NAD CAF no N 4 . 27295 5FW 5 . SING CAF CAE no N 5 . 27295 5FW 6 . SING CAE OAA no N 6 . 27295 5FW 7 . SING CAE CAH no N 7 . 27295 5FW 8 . SING CAH CAK yes N 8 . 27295 5FW 9 . DOUB CAH CAL yes N 9 . 27295 5FW 10 . DOUB CAK CAM yes N 10 . 27295 5FW 11 . SING CAL CAN yes N 11 . 27295 5FW 12 . DOUB CAN CAO yes N 12 . 27295 5FW 13 . SING CAO OAC no N 13 . 27295 5FW 14 . SING CAO CAM yes N 14 . 27295 5FW 15 . SING CAM OAB no N 15 . 27295 5FW 16 . SING CAI HAI1 no N 16 . 27295 5FW 17 . SING CAI HAI2 no N 17 . 27295 5FW 18 . SING CAI HAI3 no N 18 . 27295 5FW 19 . SING CAG HAG no N 19 . 27295 5FW 20 . SING CAJ HAJ1 no N 20 . 27295 5FW 21 . SING CAJ HAJ2 no N 21 . 27295 5FW 22 . SING CAJ HAJ3 no N 22 . 27295 5FW 23 . SING NAD HAD no N 23 . 27295 5FW 24 . SING CAF HAF1 no N 24 . 27295 5FW 25 . SING CAF HAF2 no N 25 . 27295 5FW 26 . SING CAE HAE no N 26 . 27295 5FW 27 . SING OAA HAA no N 27 . 27295 5FW 28 . SING CAK HAK no N 28 . 27295 5FW 29 . SING CAL HAL no N 29 . 27295 5FW 30 . SING CAN HAN no N 30 . 27295 5FW 31 . SING OAC HAC no N 31 . 27295 5FW 32 . SING OAB HAB no N 32 . 27295 5FW stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_L190M-Isoprenaline _Sample.Sf_category sample _Sample.Sf_framecode L190M-Isoprenaline _Sample.Entry_ID 27295 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 Turkey_B1AR_D5_L190M 13Ce-Met . . 1 $Turkey_B1AR_D5_L190M . . 90 80 100 uM . . . . 27295 1 2 Isoprenaline 'natural abundance' . . 2 $entity_5FW . . 1 . . mM . . . . 27295 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 27295 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 27295 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 27295 1 pH 8.0 . pH 27295 1 pressure 1 . atm 27295 1 temperature 308 . K 27295 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 27295 _Software.ID 1 _Software.Type . _Software.Name CCPN_Analysis _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27295 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27295 1 'data analysis' 27295 1 'peak picking' 27295 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27295 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 27295 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 800 . . . 27295 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 27295 _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-13C SOFAST-HMQC' no . . . . . . . . . . 1 $L190M-Isoprenaline isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27295 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27295 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27295 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27295 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 27295 _Assigned_chem_shift_list.ID 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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.025 _Assigned_chem_shift_list.Chem_shift_13C_err 0.025 _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 SOFAST-HMQC' . . . 27295 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 $CCPN_Analysis . . 27295 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 1 1 MET HE1 H 1 2.036 0.025 . 1 . . . . . 1 MET ME . 27295 1 2 . 1 1 1 1 MET HE2 H 1 2.036 0.025 . 1 . . . . . 1 MET ME . 27295 1 3 . 1 1 1 1 MET HE3 H 1 2.036 0.025 . 1 . . . . . 1 MET ME . 27295 1 4 . 1 1 1 1 MET CE C 13 17.293 0.025 . 1 . . . . . 1 MET CE . 27295 1 5 . 1 1 123 123 MET HE1 H 1 2.125 0.025 . 1 . . . . . 153 MET ME . 27295 1 6 . 1 1 123 123 MET HE2 H 1 2.125 0.025 . 1 . . . . . 153 MET ME . 27295 1 7 . 1 1 123 123 MET HE3 H 1 2.125 0.025 . 1 . . . . . 153 MET ME . 27295 1 8 . 1 1 123 123 MET CE C 13 16.121 0.025 . 1 . . . . . 153 MET CE . 27295 1 9 . 1 1 148 148 MET HE1 H 1 2.013 0.025 . 1 . . . . . 178 MET ME . 27295 1 10 . 1 1 148 148 MET HE2 H 1 2.013 0.025 . 1 . . . . . 178 MET ME . 27295 1 11 . 1 1 148 148 MET HE3 H 1 2.013 0.025 . 1 . . . . . 178 MET ME . 27295 1 12 . 1 1 148 148 MET CE C 13 17.660 0.025 . 1 . . . . . 178 MET CE . 27295 1 13 . 1 1 160 160 MET HE1 H 1 1.551 0.025 . 1 . . . . . 190 MET ME . 27295 1 14 . 1 1 160 160 MET HE2 H 1 1.551 0.025 . 1 . . . . . 190 MET ME . 27295 1 15 . 1 1 160 160 MET HE3 H 1 1.551 0.025 . 1 . . . . . 190 MET ME . 27295 1 16 . 1 1 160 160 MET CE C 13 16.544 0.025 . 1 . . . . . 190 MET CE . 27295 1 17 . 1 1 193 193 MET HE1 H 1 1.697 0.025 . 1 . . . . . 223 MET ME . 27295 1 18 . 1 1 193 193 MET HE2 H 1 1.697 0.025 . 1 . . . . . 223 MET ME . 27295 1 19 . 1 1 193 193 MET HE3 H 1 1.697 0.025 . 1 . . . . . 223 MET ME . 27295 1 20 . 1 1 193 193 MET CE C 13 17.340 0.025 . 1 . . . . . 223 MET CE . 27295 1 21 . 1 1 225 225 MET HE1 H 1 2.032 0.025 . 1 . . . . . 283 MET ME . 27295 1 22 . 1 1 225 225 MET HE2 H 1 2.032 0.025 . 1 . . . . . 283 MET ME . 27295 1 23 . 1 1 225 225 MET HE3 H 1 2.032 0.025 . 1 . . . . . 283 MET ME . 27295 1 24 . 1 1 225 225 MET CE C 13 17.095 0.025 . 1 . . . . . 283 MET CE . 27295 1 25 . 1 1 238 238 MET HE1 H 1 1.739 0.025 . 1 . . . . . 296 MET ME . 27295 1 26 . 1 1 238 238 MET HE2 H 1 1.739 0.025 . 1 . . . . . 296 MET ME . 27295 1 27 . 1 1 238 238 MET HE3 H 1 1.739 0.025 . 1 . . . . . 296 MET ME . 27295 1 28 . 1 1 238 238 MET CE C 13 18.194 0.025 . 1 . . . . . 296 MET CE . 27295 1 stop_ save_ save_assigned_chemical_shifts_conformation_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_conformation_2 _Assigned_chem_shift_list.Entry_ID 27295 _Assigned_chem_shift_list.ID 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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.025 _Assigned_chem_shift_list.Chem_shift_13C_err 0.025 _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 SOFAST-HMQC' . . . 27295 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 $CCPN_Analysis . . 27295 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 1 1 1 MET HE1 H 1 2.036 0.025 . 1 . . . . . 1 MET ME . 27295 2 2 . 2 1 1 1 MET HE2 H 1 2.036 0.025 . 1 . . . . . 1 MET ME . 27295 2 3 . 2 1 1 1 MET HE3 H 1 2.036 0.025 . 1 . . . . . 1 MET ME . 27295 2 4 . 2 1 1 1 MET CE C 13 17.293 0.025 . 1 . . . . . 1 MET CE . 27295 2 5 . 2 1 123 123 MET HE1 H 1 2.125 0.025 . 1 . . . . . 153 MET ME . 27295 2 6 . 2 1 123 123 MET HE2 H 1 2.125 0.025 . 1 . . . . . 153 MET ME . 27295 2 7 . 2 1 123 123 MET HE3 H 1 2.125 0.025 . 1 . . . . . 153 MET ME . 27295 2 8 . 2 1 123 123 MET CE C 13 16.121 0.025 . 1 . . . . . 153 MET CE . 27295 2 9 . 2 1 148 148 MET HE1 H 1 1.907 0.025 . 1 . . . . . 178 MET ME . 27295 2 10 . 2 1 148 148 MET HE2 H 1 1.907 0.025 . 1 . . . . . 178 MET ME . 27295 2 11 . 2 1 148 148 MET HE3 H 1 1.907 0.025 . 1 . . . . . 178 MET ME . 27295 2 12 . 2 1 148 148 MET CE C 13 17.571 0.025 . 1 . . . . . 178 MET CE . 27295 2 13 . 2 1 160 160 MET HE1 H 1 1.551 0.025 . 1 . . . . . 190 MET ME . 27295 2 14 . 2 1 160 160 MET HE2 H 1 1.551 0.025 . 1 . . . . . 190 MET ME . 27295 2 15 . 2 1 160 160 MET HE3 H 1 1.551 0.025 . 1 . . . . . 190 MET ME . 27295 2 16 . 2 1 160 160 MET CE C 13 16.544 0.025 . 1 . . . . . 190 MET CE . 27295 2 17 . 2 1 193 193 MET HE1 H 1 1.697 0.025 . 1 . . . . . 223 MET ME . 27295 2 18 . 2 1 193 193 MET HE2 H 1 1.697 0.025 . 1 . . . . . 223 MET ME . 27295 2 19 . 2 1 193 193 MET HE3 H 1 1.697 0.025 . 1 . . . . . 223 MET ME . 27295 2 20 . 2 1 193 193 MET CE C 13 17.340 0.025 . 1 . . . . . 223 MET CE . 27295 2 21 . 2 1 225 225 MET HE1 H 1 2.032 0.025 . 1 . . . . . 283 MET ME . 27295 2 22 . 2 1 225 225 MET HE2 H 1 2.032 0.025 . 1 . . . . . 283 MET ME . 27295 2 23 . 2 1 225 225 MET HE3 H 1 2.032 0.025 . 1 . . . . . 283 MET ME . 27295 2 24 . 2 1 225 225 MET CE C 13 17.095 0.025 . 1 . . . . . 283 MET CE . 27295 2 25 . 2 1 238 238 MET HE1 H 1 1.739 0.025 . 1 . . . . . 296 MET ME . 27295 2 26 . 2 1 238 238 MET HE2 H 1 1.739 0.025 . 1 . . . . . 296 MET ME . 27295 2 27 . 2 1 238 238 MET HE3 H 1 1.739 0.025 . 1 . . . . . 296 MET ME . 27295 2 28 . 2 1 238 238 MET CE C 13 18.194 0.025 . 1 . . . . . 296 MET CE . 27295 2 stop_ save_