data_27261 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27261 _Entry.Title ; Isoleucine d1 methyl assignments for human adenosine receptor A2A with antagonist ZM241385 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-21 _Entry.Accession_date 2017-09-21 _Entry.Last_release_date 2017-09-21 _Entry.Original_release_date 2017-09-21 _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 'Isoleucine d1 methyl assignments for human adenosine receptor A2A in DDM micelles with antagonist ZM241385' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Igor Dikiy . . . . 27261 2 Lindsay Clark . D. . . 27261 3 Daniel Rosenbaum . M. . . 27261 4 Kevin Gardner . H. . . 27261 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'City University of New York Advanced Science Research Center' . 27261 2 . 'University of Texas Southwestern Medical Center' . 27261 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27261 spectral_peak_list 1 27261 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 5 27261 '1H chemical shifts' 15 27261 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-05-10 2017-09-21 update BMRB 'update entry citation' 27261 1 . . 2017-09-28 2017-09-21 original author 'original release' 27261 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID SP P29274 . 27261 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27261 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28984574 _Citation.Full_citation . _Citation.Title ; Ligand modulation of sidechain dynamics in a wild-type human GPCR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Elife _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e28505 _Citation.Page_last e28505 _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 Lindsay Clark . D. . . 27261 1 2 Igor Dikiy . . . . 27261 1 3 Karen Chapman . . . . 27261 1 4 Karin Rodstrom . E. . . 27261 1 5 James Aramini . . . . 27261 1 6 Michael LeVine . V. . . 27261 1 7 George Khelashvili . D. . . 27261 1 8 Soren Rasmussen . G. . . 27261 1 9 Kevin Gardner . H. . . 27261 1 10 Daniel Rosenbaum . M. . . 27261 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27261 _Assembly.ID 1 _Assembly.Name A2A_ZM _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 A2A 1 $A2A A . yes native no no . . . 27261 1 2 ZM 2 $entity_ZMA A . no na no no . . . 27261 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A2A _Entity.Sf_category entity _Entity.Sf_framecode A2A _Entity.Entry_ID 27261 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name A2A _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 ; GTWSHPQFEKPIMGSSVYIT VELAIAVLAILGNVLVCWAV WLNSNLQNVTNYFVVSLAAA DIAVGVLAIPFAITISTGFC AACHGCLFIACFVLVLTQSS IFSLLAIAIDRYIAIRIPLR YNGLVTGTRAKGIIAICWVL SFAIGLTPMLGWNNCGQPKE GKQHSQGCGEGQVACLFEDV VPMNYMVYFNFFACVLVPLL LMLGVYLRIFLAARRQLKQM ESQPLPGERARSTLQKEVHA AKSLAIIVGLFALCWLPLHI INCFTFFCPDCSHAPLWLMY LAIVLSHTNSVVNPFIYAYR IREFRQTFRKIIRSHVLRQQ EPFKAHHHHHHHHHHGSEDQ VDPRLIDGK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _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 349 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P29274 . ADORA2A . . . . . . . . . . . . . . 27261 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 GLY . 27261 1 2 2 THR . 27261 1 3 3 TRP . 27261 1 4 4 SER . 27261 1 5 5 HIS . 27261 1 6 6 PRO . 27261 1 7 7 GLN . 27261 1 8 8 PHE . 27261 1 9 9 GLU . 27261 1 10 10 LYS . 27261 1 11 11 PRO . 27261 1 12 12 ILE . 27261 1 13 13 MET . 27261 1 14 14 GLY . 27261 1 15 15 SER . 27261 1 16 16 SER . 27261 1 17 17 VAL . 27261 1 18 18 TYR . 27261 1 19 19 ILE . 27261 1 20 20 THR . 27261 1 21 21 VAL . 27261 1 22 22 GLU . 27261 1 23 23 LEU . 27261 1 24 24 ALA . 27261 1 25 25 ILE . 27261 1 26 26 ALA . 27261 1 27 27 VAL . 27261 1 28 28 LEU . 27261 1 29 29 ALA . 27261 1 30 30 ILE . 27261 1 31 31 LEU . 27261 1 32 32 GLY . 27261 1 33 33 ASN . 27261 1 34 34 VAL . 27261 1 35 35 LEU . 27261 1 36 36 VAL . 27261 1 37 37 CYS . 27261 1 38 38 TRP . 27261 1 39 39 ALA . 27261 1 40 40 VAL . 27261 1 41 41 TRP . 27261 1 42 42 LEU . 27261 1 43 43 ASN . 27261 1 44 44 SER . 27261 1 45 45 ASN . 27261 1 46 46 LEU . 27261 1 47 47 GLN . 27261 1 48 48 ASN . 27261 1 49 49 VAL . 27261 1 50 50 THR . 27261 1 51 51 ASN . 27261 1 52 52 TYR . 27261 1 53 53 PHE . 27261 1 54 54 VAL . 27261 1 55 55 VAL . 27261 1 56 56 SER . 27261 1 57 57 LEU . 27261 1 58 58 ALA . 27261 1 59 59 ALA . 27261 1 60 60 ALA . 27261 1 61 61 ASP . 27261 1 62 62 ILE . 27261 1 63 63 ALA . 27261 1 64 64 VAL . 27261 1 65 65 GLY . 27261 1 66 66 VAL . 27261 1 67 67 LEU . 27261 1 68 68 ALA . 27261 1 69 69 ILE . 27261 1 70 70 PRO . 27261 1 71 71 PHE . 27261 1 72 72 ALA . 27261 1 73 73 ILE . 27261 1 74 74 THR . 27261 1 75 75 ILE . 27261 1 76 76 SER . 27261 1 77 77 THR . 27261 1 78 78 GLY . 27261 1 79 79 PHE . 27261 1 80 80 CYS . 27261 1 81 81 ALA . 27261 1 82 82 ALA . 27261 1 83 83 CYS . 27261 1 84 84 HIS . 27261 1 85 85 GLY . 27261 1 86 86 CYS . 27261 1 87 87 LEU . 27261 1 88 88 PHE . 27261 1 89 89 ILE . 27261 1 90 90 ALA . 27261 1 91 91 CYS . 27261 1 92 92 PHE . 27261 1 93 93 VAL . 27261 1 94 94 LEU . 27261 1 95 95 VAL . 27261 1 96 96 LEU . 27261 1 97 97 THR . 27261 1 98 98 GLN . 27261 1 99 99 SER . 27261 1 100 100 SER . 27261 1 101 101 ILE . 27261 1 102 102 PHE . 27261 1 103 103 SER . 27261 1 104 104 LEU . 27261 1 105 105 LEU . 27261 1 106 106 ALA . 27261 1 107 107 ILE . 27261 1 108 108 ALA . 27261 1 109 109 ILE . 27261 1 110 110 ASP . 27261 1 111 111 ARG . 27261 1 112 112 TYR . 27261 1 113 113 ILE . 27261 1 114 114 ALA . 27261 1 115 115 ILE . 27261 1 116 116 ARG . 27261 1 117 117 ILE . 27261 1 118 118 PRO . 27261 1 119 119 LEU . 27261 1 120 120 ARG . 27261 1 121 121 TYR . 27261 1 122 122 ASN . 27261 1 123 123 GLY . 27261 1 124 124 LEU . 27261 1 125 125 VAL . 27261 1 126 126 THR . 27261 1 127 127 GLY . 27261 1 128 128 THR . 27261 1 129 129 ARG . 27261 1 130 130 ALA . 27261 1 131 131 LYS . 27261 1 132 132 GLY . 27261 1 133 133 ILE . 27261 1 134 134 ILE . 27261 1 135 135 ALA . 27261 1 136 136 ILE . 27261 1 137 137 CYS . 27261 1 138 138 TRP . 27261 1 139 139 VAL . 27261 1 140 140 LEU . 27261 1 141 141 SER . 27261 1 142 142 PHE . 27261 1 143 143 ALA . 27261 1 144 144 ILE . 27261 1 145 145 GLY . 27261 1 146 146 LEU . 27261 1 147 147 THR . 27261 1 148 148 PRO . 27261 1 149 149 MET . 27261 1 150 150 LEU . 27261 1 151 151 GLY . 27261 1 152 152 TRP . 27261 1 153 153 ASN . 27261 1 154 154 ASN . 27261 1 155 155 CYS . 27261 1 156 156 GLY . 27261 1 157 157 GLN . 27261 1 158 158 PRO . 27261 1 159 159 LYS . 27261 1 160 160 GLU . 27261 1 161 161 GLY . 27261 1 162 162 LYS . 27261 1 163 163 GLN . 27261 1 164 164 HIS . 27261 1 165 165 SER . 27261 1 166 166 GLN . 27261 1 167 167 GLY . 27261 1 168 168 CYS . 27261 1 169 169 GLY . 27261 1 170 170 GLU . 27261 1 171 171 GLY . 27261 1 172 172 GLN . 27261 1 173 173 VAL . 27261 1 174 174 ALA . 27261 1 175 175 CYS . 27261 1 176 176 LEU . 27261 1 177 177 PHE . 27261 1 178 178 GLU . 27261 1 179 179 ASP . 27261 1 180 180 VAL . 27261 1 181 181 VAL . 27261 1 182 182 PRO . 27261 1 183 183 MET . 27261 1 184 184 ASN . 27261 1 185 185 TYR . 27261 1 186 186 MET . 27261 1 187 187 VAL . 27261 1 188 188 TYR . 27261 1 189 189 PHE . 27261 1 190 190 ASN . 27261 1 191 191 PHE . 27261 1 192 192 PHE . 27261 1 193 193 ALA . 27261 1 194 194 CYS . 27261 1 195 195 VAL . 27261 1 196 196 LEU . 27261 1 197 197 VAL . 27261 1 198 198 PRO . 27261 1 199 199 LEU . 27261 1 200 200 LEU . 27261 1 201 201 LEU . 27261 1 202 202 MET . 27261 1 203 203 LEU . 27261 1 204 204 GLY . 27261 1 205 205 VAL . 27261 1 206 206 TYR . 27261 1 207 207 LEU . 27261 1 208 208 ARG . 27261 1 209 209 ILE . 27261 1 210 210 PHE . 27261 1 211 211 LEU . 27261 1 212 212 ALA . 27261 1 213 213 ALA . 27261 1 214 214 ARG . 27261 1 215 215 ARG . 27261 1 216 216 GLN . 27261 1 217 217 LEU . 27261 1 218 218 LYS . 27261 1 219 219 GLN . 27261 1 220 220 MET . 27261 1 221 221 GLU . 27261 1 222 222 SER . 27261 1 223 223 GLN . 27261 1 224 224 PRO . 27261 1 225 225 LEU . 27261 1 226 226 PRO . 27261 1 227 227 GLY . 27261 1 228 228 GLU . 27261 1 229 229 ARG . 27261 1 230 230 ALA . 27261 1 231 231 ARG . 27261 1 232 232 SER . 27261 1 233 233 THR . 27261 1 234 234 LEU . 27261 1 235 235 GLN . 27261 1 236 236 LYS . 27261 1 237 237 GLU . 27261 1 238 238 VAL . 27261 1 239 239 HIS . 27261 1 240 240 ALA . 27261 1 241 241 ALA . 27261 1 242 242 LYS . 27261 1 243 243 SER . 27261 1 244 244 LEU . 27261 1 245 245 ALA . 27261 1 246 246 ILE . 27261 1 247 247 ILE . 27261 1 248 248 VAL . 27261 1 249 249 GLY . 27261 1 250 250 LEU . 27261 1 251 251 PHE . 27261 1 252 252 ALA . 27261 1 253 253 LEU . 27261 1 254 254 CYS . 27261 1 255 255 TRP . 27261 1 256 256 LEU . 27261 1 257 257 PRO . 27261 1 258 258 LEU . 27261 1 259 259 HIS . 27261 1 260 260 ILE . 27261 1 261 261 ILE . 27261 1 262 262 ASN . 27261 1 263 263 CYS . 27261 1 264 264 PHE . 27261 1 265 265 THR . 27261 1 266 266 PHE . 27261 1 267 267 PHE . 27261 1 268 268 CYS . 27261 1 269 269 PRO . 27261 1 270 270 ASP . 27261 1 271 271 CYS . 27261 1 272 272 SER . 27261 1 273 273 HIS . 27261 1 274 274 ALA . 27261 1 275 275 PRO . 27261 1 276 276 LEU . 27261 1 277 277 TRP . 27261 1 278 278 LEU . 27261 1 279 279 MET . 27261 1 280 280 TYR . 27261 1 281 281 LEU . 27261 1 282 282 ALA . 27261 1 283 283 ILE . 27261 1 284 284 VAL . 27261 1 285 285 LEU . 27261 1 286 286 SER . 27261 1 287 287 HIS . 27261 1 288 288 THR . 27261 1 289 289 ASN . 27261 1 290 290 SER . 27261 1 291 291 VAL . 27261 1 292 292 VAL . 27261 1 293 293 ASN . 27261 1 294 294 PRO . 27261 1 295 295 PHE . 27261 1 296 296 ILE . 27261 1 297 297 TYR . 27261 1 298 298 ALA . 27261 1 299 299 TYR . 27261 1 300 300 ARG . 27261 1 301 301 ILE . 27261 1 302 302 ARG . 27261 1 303 303 GLU . 27261 1 304 304 PHE . 27261 1 305 305 ARG . 27261 1 306 306 GLN . 27261 1 307 307 THR . 27261 1 308 308 PHE . 27261 1 309 309 ARG . 27261 1 310 310 LYS . 27261 1 311 311 ILE . 27261 1 312 312 ILE . 27261 1 313 313 ARG . 27261 1 314 314 SER . 27261 1 315 315 HIS . 27261 1 316 316 VAL . 27261 1 317 317 LEU . 27261 1 318 318 ARG . 27261 1 319 319 GLN . 27261 1 320 320 GLN . 27261 1 321 321 GLU . 27261 1 322 322 PRO . 27261 1 323 323 PHE . 27261 1 324 324 LYS . 27261 1 325 325 ALA . 27261 1 326 326 HIS . 27261 1 327 327 HIS . 27261 1 328 328 HIS . 27261 1 329 329 HIS . 27261 1 330 330 HIS . 27261 1 331 331 HIS . 27261 1 332 332 HIS . 27261 1 333 333 HIS . 27261 1 334 334 HIS . 27261 1 335 335 HIS . 27261 1 336 336 GLY . 27261 1 337 337 SER . 27261 1 338 338 GLU . 27261 1 339 339 ASP . 27261 1 340 340 GLN . 27261 1 341 341 VAL . 27261 1 342 342 ASP . 27261 1 343 343 PRO . 27261 1 344 344 ARG . 27261 1 345 345 LEU . 27261 1 346 346 ILE . 27261 1 347 347 ASP . 27261 1 348 348 GLY . 27261 1 349 349 LYS . 27261 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 27261 1 . THR 2 2 27261 1 . TRP 3 3 27261 1 . SER 4 4 27261 1 . HIS 5 5 27261 1 . PRO 6 6 27261 1 . GLN 7 7 27261 1 . PHE 8 8 27261 1 . GLU 9 9 27261 1 . LYS 10 10 27261 1 . PRO 11 11 27261 1 . ILE 12 12 27261 1 . MET 13 13 27261 1 . GLY 14 14 27261 1 . SER 15 15 27261 1 . SER 16 16 27261 1 . VAL 17 17 27261 1 . TYR 18 18 27261 1 . ILE 19 19 27261 1 . THR 20 20 27261 1 . VAL 21 21 27261 1 . GLU 22 22 27261 1 . LEU 23 23 27261 1 . ALA 24 24 27261 1 . ILE 25 25 27261 1 . ALA 26 26 27261 1 . VAL 27 27 27261 1 . LEU 28 28 27261 1 . ALA 29 29 27261 1 . ILE 30 30 27261 1 . LEU 31 31 27261 1 . GLY 32 32 27261 1 . ASN 33 33 27261 1 . VAL 34 34 27261 1 . LEU 35 35 27261 1 . VAL 36 36 27261 1 . CYS 37 37 27261 1 . TRP 38 38 27261 1 . ALA 39 39 27261 1 . VAL 40 40 27261 1 . TRP 41 41 27261 1 . LEU 42 42 27261 1 . ASN 43 43 27261 1 . SER 44 44 27261 1 . ASN 45 45 27261 1 . LEU 46 46 27261 1 . GLN 47 47 27261 1 . ASN 48 48 27261 1 . VAL 49 49 27261 1 . THR 50 50 27261 1 . ASN 51 51 27261 1 . TYR 52 52 27261 1 . PHE 53 53 27261 1 . VAL 54 54 27261 1 . VAL 55 55 27261 1 . SER 56 56 27261 1 . LEU 57 57 27261 1 . ALA 58 58 27261 1 . ALA 59 59 27261 1 . ALA 60 60 27261 1 . ASP 61 61 27261 1 . ILE 62 62 27261 1 . ALA 63 63 27261 1 . VAL 64 64 27261 1 . GLY 65 65 27261 1 . VAL 66 66 27261 1 . LEU 67 67 27261 1 . ALA 68 68 27261 1 . ILE 69 69 27261 1 . PRO 70 70 27261 1 . PHE 71 71 27261 1 . ALA 72 72 27261 1 . ILE 73 73 27261 1 . THR 74 74 27261 1 . ILE 75 75 27261 1 . SER 76 76 27261 1 . THR 77 77 27261 1 . GLY 78 78 27261 1 . PHE 79 79 27261 1 . CYS 80 80 27261 1 . ALA 81 81 27261 1 . ALA 82 82 27261 1 . CYS 83 83 27261 1 . HIS 84 84 27261 1 . GLY 85 85 27261 1 . CYS 86 86 27261 1 . LEU 87 87 27261 1 . PHE 88 88 27261 1 . ILE 89 89 27261 1 . ALA 90 90 27261 1 . CYS 91 91 27261 1 . PHE 92 92 27261 1 . VAL 93 93 27261 1 . LEU 94 94 27261 1 . VAL 95 95 27261 1 . LEU 96 96 27261 1 . THR 97 97 27261 1 . GLN 98 98 27261 1 . SER 99 99 27261 1 . SER 100 100 27261 1 . ILE 101 101 27261 1 . PHE 102 102 27261 1 . SER 103 103 27261 1 . LEU 104 104 27261 1 . LEU 105 105 27261 1 . ALA 106 106 27261 1 . ILE 107 107 27261 1 . ALA 108 108 27261 1 . ILE 109 109 27261 1 . ASP 110 110 27261 1 . ARG 111 111 27261 1 . TYR 112 112 27261 1 . ILE 113 113 27261 1 . ALA 114 114 27261 1 . ILE 115 115 27261 1 . ARG 116 116 27261 1 . ILE 117 117 27261 1 . PRO 118 118 27261 1 . LEU 119 119 27261 1 . ARG 120 120 27261 1 . TYR 121 121 27261 1 . ASN 122 122 27261 1 . GLY 123 123 27261 1 . LEU 124 124 27261 1 . VAL 125 125 27261 1 . THR 126 126 27261 1 . GLY 127 127 27261 1 . THR 128 128 27261 1 . ARG 129 129 27261 1 . ALA 130 130 27261 1 . LYS 131 131 27261 1 . GLY 132 132 27261 1 . ILE 133 133 27261 1 . ILE 134 134 27261 1 . ALA 135 135 27261 1 . ILE 136 136 27261 1 . CYS 137 137 27261 1 . TRP 138 138 27261 1 . VAL 139 139 27261 1 . LEU 140 140 27261 1 . SER 141 141 27261 1 . PHE 142 142 27261 1 . ALA 143 143 27261 1 . ILE 144 144 27261 1 . GLY 145 145 27261 1 . LEU 146 146 27261 1 . THR 147 147 27261 1 . PRO 148 148 27261 1 . MET 149 149 27261 1 . LEU 150 150 27261 1 . GLY 151 151 27261 1 . TRP 152 152 27261 1 . ASN 153 153 27261 1 . ASN 154 154 27261 1 . CYS 155 155 27261 1 . GLY 156 156 27261 1 . GLN 157 157 27261 1 . PRO 158 158 27261 1 . LYS 159 159 27261 1 . GLU 160 160 27261 1 . GLY 161 161 27261 1 . LYS 162 162 27261 1 . GLN 163 163 27261 1 . HIS 164 164 27261 1 . SER 165 165 27261 1 . GLN 166 166 27261 1 . GLY 167 167 27261 1 . CYS 168 168 27261 1 . GLY 169 169 27261 1 . GLU 170 170 27261 1 . GLY 171 171 27261 1 . GLN 172 172 27261 1 . VAL 173 173 27261 1 . ALA 174 174 27261 1 . CYS 175 175 27261 1 . LEU 176 176 27261 1 . PHE 177 177 27261 1 . GLU 178 178 27261 1 . ASP 179 179 27261 1 . VAL 180 180 27261 1 . VAL 181 181 27261 1 . PRO 182 182 27261 1 . MET 183 183 27261 1 . ASN 184 184 27261 1 . TYR 185 185 27261 1 . MET 186 186 27261 1 . VAL 187 187 27261 1 . TYR 188 188 27261 1 . PHE 189 189 27261 1 . ASN 190 190 27261 1 . PHE 191 191 27261 1 . PHE 192 192 27261 1 . ALA 193 193 27261 1 . CYS 194 194 27261 1 . VAL 195 195 27261 1 . LEU 196 196 27261 1 . VAL 197 197 27261 1 . PRO 198 198 27261 1 . LEU 199 199 27261 1 . LEU 200 200 27261 1 . LEU 201 201 27261 1 . MET 202 202 27261 1 . LEU 203 203 27261 1 . GLY 204 204 27261 1 . VAL 205 205 27261 1 . TYR 206 206 27261 1 . LEU 207 207 27261 1 . ARG 208 208 27261 1 . ILE 209 209 27261 1 . PHE 210 210 27261 1 . LEU 211 211 27261 1 . ALA 212 212 27261 1 . ALA 213 213 27261 1 . ARG 214 214 27261 1 . ARG 215 215 27261 1 . GLN 216 216 27261 1 . LEU 217 217 27261 1 . LYS 218 218 27261 1 . GLN 219 219 27261 1 . MET 220 220 27261 1 . GLU 221 221 27261 1 . SER 222 222 27261 1 . GLN 223 223 27261 1 . PRO 224 224 27261 1 . LEU 225 225 27261 1 . PRO 226 226 27261 1 . GLY 227 227 27261 1 . GLU 228 228 27261 1 . ARG 229 229 27261 1 . ALA 230 230 27261 1 . ARG 231 231 27261 1 . SER 232 232 27261 1 . THR 233 233 27261 1 . LEU 234 234 27261 1 . GLN 235 235 27261 1 . LYS 236 236 27261 1 . GLU 237 237 27261 1 . VAL 238 238 27261 1 . HIS 239 239 27261 1 . ALA 240 240 27261 1 . ALA 241 241 27261 1 . LYS 242 242 27261 1 . SER 243 243 27261 1 . LEU 244 244 27261 1 . ALA 245 245 27261 1 . ILE 246 246 27261 1 . ILE 247 247 27261 1 . VAL 248 248 27261 1 . GLY 249 249 27261 1 . LEU 250 250 27261 1 . PHE 251 251 27261 1 . ALA 252 252 27261 1 . LEU 253 253 27261 1 . CYS 254 254 27261 1 . TRP 255 255 27261 1 . LEU 256 256 27261 1 . PRO 257 257 27261 1 . LEU 258 258 27261 1 . HIS 259 259 27261 1 . ILE 260 260 27261 1 . ILE 261 261 27261 1 . ASN 262 262 27261 1 . CYS 263 263 27261 1 . PHE 264 264 27261 1 . THR 265 265 27261 1 . PHE 266 266 27261 1 . PHE 267 267 27261 1 . CYS 268 268 27261 1 . PRO 269 269 27261 1 . ASP 270 270 27261 1 . CYS 271 271 27261 1 . SER 272 272 27261 1 . HIS 273 273 27261 1 . ALA 274 274 27261 1 . PRO 275 275 27261 1 . LEU 276 276 27261 1 . TRP 277 277 27261 1 . LEU 278 278 27261 1 . MET 279 279 27261 1 . TYR 280 280 27261 1 . LEU 281 281 27261 1 . ALA 282 282 27261 1 . ILE 283 283 27261 1 . VAL 284 284 27261 1 . LEU 285 285 27261 1 . SER 286 286 27261 1 . HIS 287 287 27261 1 . THR 288 288 27261 1 . ASN 289 289 27261 1 . SER 290 290 27261 1 . VAL 291 291 27261 1 . VAL 292 292 27261 1 . ASN 293 293 27261 1 . PRO 294 294 27261 1 . PHE 295 295 27261 1 . ILE 296 296 27261 1 . TYR 297 297 27261 1 . ALA 298 298 27261 1 . TYR 299 299 27261 1 . ARG 300 300 27261 1 . ILE 301 301 27261 1 . ARG 302 302 27261 1 . GLU 303 303 27261 1 . PHE 304 304 27261 1 . ARG 305 305 27261 1 . GLN 306 306 27261 1 . THR 307 307 27261 1 . PHE 308 308 27261 1 . ARG 309 309 27261 1 . LYS 310 310 27261 1 . ILE 311 311 27261 1 . ILE 312 312 27261 1 . ARG 313 313 27261 1 . SER 314 314 27261 1 . HIS 315 315 27261 1 . VAL 316 316 27261 1 . LEU 317 317 27261 1 . ARG 318 318 27261 1 . GLN 319 319 27261 1 . GLN 320 320 27261 1 . GLU 321 321 27261 1 . PRO 322 322 27261 1 . PHE 323 323 27261 1 . LYS 324 324 27261 1 . ALA 325 325 27261 1 . HIS 326 326 27261 1 . HIS 327 327 27261 1 . HIS 328 328 27261 1 . HIS 329 329 27261 1 . HIS 330 330 27261 1 . HIS 331 331 27261 1 . HIS 332 332 27261 1 . HIS 333 333 27261 1 . HIS 334 334 27261 1 . HIS 335 335 27261 1 . GLY 336 336 27261 1 . SER 337 337 27261 1 . GLU 338 338 27261 1 . ASP 339 339 27261 1 . GLN 340 340 27261 1 . VAL 341 341 27261 1 . ASP 342 342 27261 1 . PRO 343 343 27261 1 . ARG 344 344 27261 1 . LEU 345 345 27261 1 . ILE 346 346 27261 1 . ASP 347 347 27261 1 . GLY 348 348 27261 1 . LYS 349 349 27261 1 stop_ save_ save_entity_ZMA _Entity.Sf_category entity _Entity.Sf_framecode entity_ZMA _Entity.Entry_ID 27261 _Entity.ID 2 _Entity.BMRB_code ZMA _Entity.Name 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol _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 ZMA _Entity.Nonpolymer_comp_label $chem_comp_ZMA _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 337.336 _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 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol BMRB 27261 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol BMRB 27261 2 ZMA 'Three letter code' 27261 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 ZMA $chem_comp_ZMA 27261 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 27261 _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 $A2A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . ADORA2A . 27261 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 27261 _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 $A2A . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris . . . . . . pPICZ . . . 27261 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZMA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZMA _Chem_comp.Entry_ID 27261 _Chem_comp.ID ZMA _Chem_comp.Provenance PDB _Chem_comp.Name 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZMA _Chem_comp.PDB_code ZMA _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 ZMA _Chem_comp.Number_atoms_all 40 _Chem_comp.Number_atoms_nh 25 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) ; _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 'C16 H15 N7 O2' _Chem_comp.Formula_weight 337.336 _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 3EML _Chem_comp.Processing_site RCSB _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 ; InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) ; InChI InChI 1.03 27261 ZMA Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4 SMILES CACTVS 3.341 27261 ZMA Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4 SMILES_CANONICAL CACTVS 3.341 27261 ZMA PWTBZOIUWZOPFT-UHFFFAOYSA-N InChIKey InChI 1.03 27261 ZMA c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O SMILES 'OpenEye OEToolkits' 1.5.0 27261 ZMA c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27261 ZMA n1n3c(nc(nc3nc1c2occc2)NCCc4ccc(O)cc4)N SMILES ACDLabs 10.04 27261 ZMA 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-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-e][1,3,5]triazin-5-yl]amino]ethyl]phenol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27261 ZMA 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol 'SYSTEMATIC NAME' ACDLabs 10.04 27261 ZMA 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 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -10.992 . -8.796 . 60.617 . -5.582 0.484 1.197 1 . 27261 ZMA C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -11.241 . -8.297 . 61.889 . -6.775 -0.212 1.202 2 . 27261 ZMA C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -11.984 . -7.133 . 62.045 . -7.373 -0.569 0.002 3 . 27261 ZMA O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -12.231 . -6.638 . 63.286 . -8.547 -1.253 0.003 4 . 27261 ZMA C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -12.476 . -6.469 . 60.928 . -6.771 -0.226 -1.200 5 . 27261 ZMA C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -12.230 . -6.969 . 59.657 . -5.577 0.470 -1.199 6 . 27261 ZMA C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . -11.492 . -8.135 . 59.501 . -4.986 0.830 -0.002 7 . 27261 ZMA C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -11.208 . -8.677 . 58.101 . -3.685 1.590 -0.003 8 . 27261 ZMA C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -9.746 . -9.104 . 58.006 . -2.517 0.601 -0.002 9 . 27261 ZMA N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . -9.420 . -9.544 . 56.644 . -1.252 1.339 -0.004 10 . 27261 ZMA C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . -8.953 . -8.593 . 55.842 . -0.054 0.655 -0.003 11 . 27261 ZMA N12 N12 N12 N12 . N . . N 0 . . . 1 yes no . . . . -8.585 . -8.857 . 54.578 . 1.081 1.334 0.001 12 . 27261 ZMA N13 N13 N13 N13 . N . . N 0 . . . 1 yes no . . . . -8.833 . -7.359 . 56.358 . -0.062 -0.680 -0.000 13 . 27261 ZMA C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . -8.365 . -6.342 . 55.626 . 1.070 -1.361 0.001 14 . 27261 ZMA N15 N15 N15 N15 . N . . N 0 . . . 1 no no . . . . -8.266 . -5.125 . 56.156 . 1.053 -2.731 0.003 15 . 27261 ZMA N16 N16 N16 N16 . N . . N 0 . . . 1 yes no . . . . -7.981 . -6.582 . 54.309 . 2.256 -0.687 -0.001 16 . 27261 ZMA N17 N17 N17 N17 . N . . N 0 . . . 1 yes no . . . . -7.525 . -5.852 . 53.428 . 3.599 -1.082 0.000 17 . 27261 ZMA C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . -8.104 . -7.874 . 53.800 . 2.254 0.684 0.002 18 . 27261 ZMA N19 N19 N19 N19 . N . . N 0 . . . 1 yes no . . . . -7.676 . -7.829 . 52.544 . 3.514 1.085 0.005 19 . 27261 ZMA C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . -7.313 . -6.565 . 52.320 . 4.325 0.019 -0.002 20 . 27261 ZMA C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . -6.809 . -6.054 . 51.131 . 5.802 0.069 -0.002 21 . 27261 ZMA C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . -6.554 . -6.688 . 49.991 . 6.562 1.196 -0.004 22 . 27261 ZMA C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . -6.081 . -5.796 . 49.121 . 7.908 0.778 -0.003 23 . 27261 ZMA C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . -6.034 . -4.598 . 49.703 . 7.903 -0.570 -0.001 24 . 27261 ZMA O25 O25 O25 O25 . O . . N 0 . . . 1 yes no . . . . -6.492 . -4.739 . 50.984 . 6.629 -0.994 0.006 25 . 27261 ZMA H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -10.410 . -9.698 . 60.495 . -5.117 0.763 2.131 26 . 27261 ZMA H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -10.857 . -8.813 . 62.757 . -7.243 -0.478 2.138 27 . 27261 ZMA HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . -12.289 . -7.354 . 63.907 . -9.332 -0.688 -0.002 28 . 27261 ZMA H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -13.051 . -5.563 . 61.049 . -7.234 -0.503 -2.135 29 . 27261 ZMA H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -12.612 . -6.452 . 58.790 . -5.108 0.737 -2.134 30 . 27261 ZMA H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -11.856 . -9.544 . 57.905 . -3.631 2.215 -0.895 31 . 27261 ZMA H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . -11.409 . -7.892 . 57.357 . -3.630 2.218 0.886 32 . 27261 ZMA H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -9.105 . -8.250 . 58.271 . -2.572 -0.024 0.889 33 . 27261 ZMA H9A H9A H9A H9A . H . . N 0 . . . 1 no no . . . . -9.576 . -9.942 . 58.698 . -2.572 -0.027 -0.891 34 . 27261 ZMA HN10 HN10 HN10 HN10 . H . . N 0 . . . 0 no no . . . . -8.718 . -10.253 . 56.714 . -1.257 2.309 -0.005 35 . 27261 ZMA HN15 HN15 HN15 HN15 . H . . N 0 . . . 0 no no . . . . -8.241 . -5.196 . 57.153 . 0.207 -3.206 0.004 36 . 27261 ZMA HN1A HN1A HN1A HN1A . H . . N 0 . . . 0 no no . . . . -7.427 . -4.688 . 55.832 . 1.888 -3.226 0.004 37 . 27261 ZMA H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -6.704 . -7.741 . 49.803 . 6.204 2.215 -0.006 38 . 27261 ZMA H23 H23 H23 H23 . H . . N 0 . . . 1 no no . . . . -5.783 . -6.010 . 48.105 . 8.779 1.417 -0.004 39 . 27261 ZMA H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . -5.695 . -3.680 . 49.245 . 8.778 -1.203 0.001 40 . 27261 ZMA 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 . DOUB C7 C1 yes N 1 . 27261 ZMA 2 . SING C1 C2 yes N 2 . 27261 ZMA 3 . SING C1 H1 no N 3 . 27261 ZMA 4 . DOUB C2 C3 yes N 4 . 27261 ZMA 5 . SING C2 H2 no N 5 . 27261 ZMA 6 . SING C5 C3 yes N 6 . 27261 ZMA 7 . SING C3 O4 no N 7 . 27261 ZMA 8 . SING O4 HO4 no N 8 . 27261 ZMA 9 . DOUB C6 C5 yes N 9 . 27261 ZMA 10 . SING C5 H5 no N 10 . 27261 ZMA 11 . SING C7 C6 yes N 11 . 27261 ZMA 12 . SING C6 H6 no N 12 . 27261 ZMA 13 . SING C8 C7 no N 13 . 27261 ZMA 14 . SING C9 C8 no N 14 . 27261 ZMA 15 . SING C8 H8 no N 15 . 27261 ZMA 16 . SING C8 H8A no N 16 . 27261 ZMA 17 . SING N10 C9 no N 17 . 27261 ZMA 18 . SING C9 H9 no N 18 . 27261 ZMA 19 . SING C9 H9A no N 19 . 27261 ZMA 20 . SING C11 N10 no N 20 . 27261 ZMA 21 . SING N10 HN10 no N 21 . 27261 ZMA 22 . DOUB N12 C11 yes N 22 . 27261 ZMA 23 . SING C11 N13 yes N 23 . 27261 ZMA 24 . SING C18 N12 yes N 24 . 27261 ZMA 25 . DOUB C14 N13 yes N 25 . 27261 ZMA 26 . SING N16 C14 yes N 26 . 27261 ZMA 27 . SING C14 N15 no N 27 . 27261 ZMA 28 . SING N15 HN15 no N 28 . 27261 ZMA 29 . SING N15 HN1A no N 29 . 27261 ZMA 30 . SING N17 N16 yes N 30 . 27261 ZMA 31 . SING C18 N16 yes N 31 . 27261 ZMA 32 . DOUB C20 N17 yes N 32 . 27261 ZMA 33 . DOUB N19 C18 yes N 33 . 27261 ZMA 34 . SING C20 N19 yes N 34 . 27261 ZMA 35 . SING C21 C20 yes N 35 . 27261 ZMA 36 . DOUB C22 C21 yes N 36 . 27261 ZMA 37 . SING O25 C21 yes N 37 . 27261 ZMA 38 . SING C23 C22 yes N 38 . 27261 ZMA 39 . SING C22 H22 no N 39 . 27261 ZMA 40 . DOUB C23 C24 yes N 40 . 27261 ZMA 41 . SING C23 H23 no N 41 . 27261 ZMA 42 . SING C24 O25 yes N 42 . 27261 ZMA 43 . SING C24 H24 no N 43 . 27261 ZMA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27261 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 A2A [U-2H],[d1-methyl-13C,1H-Ile] . . 1 $A2A . . 100 . . uM . . . . 27261 1 2 ZM241385 'natural abundance' . . 2 $entity_ZMA . . 100 . . uM . . . . 27261 1 3 DDM [acyl-chain-2H] . . . . . . 0.5 . . % . . . . 27261 1 4 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 27261 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 27261 _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' 0.1 . M 27261 1 pH 7.4 . pH 27261 1 pressure 1 . atm 27261 1 temperature 303 . K 27261 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27261 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version 9 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27261 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27261 1 'peak picking' 27261 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27261 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27261 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27261 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27261 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5pl5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27261 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27261 3 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 27261 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'AVANCE III with TCN cryoprobe' _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 27261 _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 'AVANCE III with TCN cryoprobe' . . 27261 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 27261 _Experiment_list.ID 1 _Experiment_list.Details 'Experiments collected on multiple mutants of A2AR to get assignments' 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 HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27261 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 27261 _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 na indirect 0.25144953 . . . . . 27261 1 H 1 water 'methyl protons' . . . . ppm 4.725 internal direct 1.0 . . . . . 27261 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27261 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMQC' . . . 27261 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 $NMRView . . 27261 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 1 101 101 ILE HD11 H 1 0.6818 0.02 . 1 . . . . . 101 ILE HD11 . 27261 1 2 . 1 1 101 101 ILE HD12 H 1 0.6818 0.02 . 1 . . . . . 101 ILE HD11 . 27261 1 3 . 1 1 101 101 ILE HD13 H 1 0.6818 0.02 . 1 . . . . . 101 ILE HD11 . 27261 1 4 . 1 1 101 101 ILE CD1 C 13 13.6822 0.2 . 1 . . . . . 101 ILE CD1 . 27261 1 5 . 1 1 247 247 ILE HD11 H 1 0.7204 0.02 . 1 . . . . . 247 ILE HD11 . 27261 1 6 . 1 1 247 247 ILE HD12 H 1 0.7204 0.02 . 1 . . . . . 247 ILE HD11 . 27261 1 7 . 1 1 247 247 ILE HD13 H 1 0.7204 0.02 . 1 . . . . . 247 ILE HD11 . 27261 1 8 . 1 1 247 247 ILE CD1 C 13 10.1854 0.2 . 1 . . . . . 247 ILE CD1 . 27261 1 9 . 1 1 283 283 ILE HD11 H 1 0.5142 0.02 . 1 . . . . . 283 ILE HD11 . 27261 1 10 . 1 1 283 283 ILE HD12 H 1 0.5142 0.02 . 1 . . . . . 283 ILE HD11 . 27261 1 11 . 1 1 283 283 ILE HD13 H 1 0.5142 0.02 . 1 . . . . . 283 ILE HD11 . 27261 1 12 . 1 1 283 283 ILE CD1 C 13 14.1057 0.2 . 1 . . . . . 283 ILE CD1 . 27261 1 13 . 1 1 301 301 ILE HD11 H 1 1.1230 0.02 . 1 . . . . . 301 ILE HD11 . 27261 1 14 . 1 1 301 301 ILE HD12 H 1 1.1230 0.02 . 1 . . . . . 301 ILE HD11 . 27261 1 15 . 1 1 301 301 ILE HD13 H 1 1.1230 0.02 . 1 . . . . . 301 ILE HD11 . 27261 1 16 . 1 1 301 301 ILE CD1 C 13 12.6082 0.2 . 1 . . . . . 301 ILE CD1 . 27261 1 17 . 1 1 346 346 ILE HD11 H 1 0.8197 0.02 . 1 . . . . . 346 ILE HD11 . 27261 1 18 . 1 1 346 346 ILE HD12 H 1 0.8197 0.02 . 1 . . . . . 346 ILE HD11 . 27261 1 19 . 1 1 346 346 ILE HD13 H 1 0.8197 0.02 . 1 . . . . . 346 ILE HD11 . 27261 1 20 . 1 1 346 346 ILE CD1 C 13 12.7000 0.2 . 1 . . . . . 346 ILE CD1 . 27261 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 27261 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-13C HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HD . . 10683.761 Hz . . . . . . 27261 1 2 . . C 13 CD . . 4424.779 Hz . . . . . . 27261 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 0 0.6723 0.0 height 27261 1 0 0.0 0.0 volume 27261 1 1 1.1036 0.0 height 27261 1 1 0.0 0.0 volume 27261 1 2 1.4378 0.0 height 27261 1 2 0.0 0.0 volume 27261 1 3 0.9812 0.0 height 27261 1 3 0.0 0.0 volume 27261 1 4 0.6868 0.0 height 27261 1 4 0.0 0.0 volume 27261 1 5 0.7505 0.0 height 27261 1 5 0.0 0.0 volume 27261 1 6 1.795 0.0 height 27261 1 6 0.0 0.0 volume 27261 1 7 0.4957 0.0 height 27261 1 7 0.0 0.0 volume 27261 1 8 1.4627 0.0 height 27261 1 8 0.0 0.0 volume 27261 1 9 1.0389 0.0 height 27261 1 9 0.0 0.0 volume 27261 1 10 6.1098 0.0 height 27261 1 10 0.0 0.0 volume 27261 1 11 0.9686 0.0 height 27261 1 11 0.0 0.0 volume 27261 1 12 1.5478 0.0 height 27261 1 12 0.0 0.0 volume 27261 1 13 1.0375 0.0 height 27261 1 13 0.0 0.0 volume 27261 1 14 0.9234 0.0 height 27261 1 14 0.0 0.0 volume 27261 1 15 6.1098 0.0 height 27261 1 15 0.0 0.0 volume 27261 1 16 6.1098 0.0 height 27261 1 16 0.0 0.0 volume 27261 1 17 1.795 0.0 height 27261 1 17 0.0 0.0 volume 27261 1 18 6.1098 0.0 height 27261 1 18 0.0 0.0 volume 27261 1 19 1.4378 0.0 height 27261 1 19 0.0 0.0 volume 27261 1 20 1.1036 0.0 height 27261 1 20 0.0 0.0 volume 27261 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 0 1 0.81683 . 24.053532 . . . . . . . . . . 0 27261 1 0 2 15.61815 . 87.531136 . . . . . . . . . . 0 27261 1 1 1 1.02327 . 33.239643 . . . . . . . . . . 0 27261 1 1 2 14.5251 . 109.21471 . . . . . . . . . . 0 27261 1 2 1 0.86451 . 49.595406 . . . . . . . . . . 0 27261 1 2 2 14.17354 . 47.987183 . . . . . . . . . . 0 27261 1 3 1 0.68143 . 18.78032 . . . . . . . . . . 0 27261 1 3 2 14.33352 . 127.92826 . . . . . . . . . . 0 27261 1 4 1 0.59095 . 22.22111 . . . . . . . . . . 0 27261 1 4 2 14.12097 . 109.69562 . . . . . . . . . . 0 27261 1 5 1 0.5142 . 20.852797 . . . . . . . . . . 0 27261 1 5 2 14.10568 . 119.617836 . . . . . . . . . . 0 27261 1 6 1 0.77296 . 54.43652 . . . . . . . . . . 0 27261 1 6 2 13.89624 . 178.7426 . . . . . . . . . . 0 27261 1 7 1 0.3882 . 27.590347 . . . . . . . . . . 0 27261 1 7 2 13.85063 . 115.062195 . . . . . . . . . . 0 27261 1 8 1 0.92282 . 22.381147 . . . . . . . . . . 0 27261 1 8 2 13.62203 . 145.39626 . . . . . . . . . . 0 27261 1 9 1 0.68178 . 36.61642 . . . . . . . . . . 0 27261 1 9 2 13.68224 . 169.38582 . . . . . . . . . . 0 27261 1 10 1 0.81965923 . 35.52817 . . . . . . . . . . 0 27261 1 10 2 12.699996 . 116.64781 . . . . . . . . . . 0 27261 1 11 1 1.12301 . 27.91042 . . . . . . . . . . 0 27261 1 11 2 12.60821 . 73.16395 . . . . . . . . . . 0 27261 1 12 1 0.66948 . 31.063143 . . . . . . . . . . 0 27261 1 12 2 12.51665 . 115.977745 . . . . . . . . . . 0 27261 1 13 1 0.49347 . 26.358063 . . . . . . . . . . 0 27261 1 13 2 12.12016 . 73.95274 . . . . . . . . . . 0 27261 1 14 1 0.72041 . 30.743069 . . . . . . . . . . 0 27261 1 14 2 10.18539 . 108.96116 . . . . . . . . . . 0 27261 1 15 1 0.86993 . 35.52817 . . . . . . . . . . 0 27261 1 15 2 13.03099 . 116.64781 . . . . . . . . . . 0 27261 1 16 1 0.77114 . 35.52817 . . . . . . . . . . 0 27261 1 16 2 12.77503 . 116.64781 . . . . . . . . . . 0 27261 1 17 1 0.79575 . 54.43652 . . . . . . . . . . 0 27261 1 17 2 14.2034 . 64.060715 . . . . . . . . . . 0 27261 1 18 1 0.83827 . 35.52817 . . . . . . . . . . 0 27261 1 18 2 13.39958 . 116.64781 . . . . . . . . . . 0 27261 1 19 1 0.87988 . 49.595406 . . . . . . . . . . 0 27261 1 19 2 14.38295 . 47.987183 . . . . . . . . . . 0 27261 1 20 1 1.03465 . 33.239643 . . . . . . . . . . 0 27261 1 20 2 14.40783 . 109.21471 . . . . . . . . . . 0 27261 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 0 1 . . . 0.81683 . . . . . . . . . . . . . . . . . . . 0 . 27261 1 0 2 . . . 15.61815 . . . . . . . . . . . . . . . . . . . 1 . 27261 1 1 1 . . . 1.02327 . . . . . . . . . . . . . . . . . . . 2 . 27261 1 1 2 . . . 14.5251 . . . . . . . . . . . . . . . . . . . 3 . 27261 1 2 1 . . . 0.86451 . . . . . . . . . . . . . . . . . . . 4 . 27261 1 2 2 . . . 14.17354 . . . . . . . . . . . . . . . . . . . 5 . 27261 1 3 1 . . . 0.68143 . . . . . . . . . . . . . . . . . . . 6 . 27261 1 3 2 . . . 14.33352 . . . . . . . . . . . . . . . . . . . 7 . 27261 1 4 1 . . . 0.59095 . . . . . . . . . . . . . . . . . . . 8 . 27261 1 4 2 . . . 14.12097 . . . . . . . . . . . . . . . . . . . 9 . 27261 1 5 1 . . . 0.5142 . . . . . . . . . . . . . . . . . . . 10 . 27261 1 5 2 . . . 14.10568 . . . . . . . . . . . . . . . . . . . 11 . 27261 1 6 1 . . . 0.77296 . . . . . . . . . . . . . . . . . . . 12 . 27261 1 6 2 . . . 13.89624 . . . . . . . . . . . . . . . . . . . 13 . 27261 1 7 1 . . . 0.3882 . . . . . . . . . . . . . . . . . . . 14 . 27261 1 7 2 . . . 13.85063 . . . . . . . . . . . . . . . . . . . 15 . 27261 1 8 1 . . . 0.92282 . . . . . . . . . . . . . . . . . . . 16 . 27261 1 8 2 . . . 13.62203 . . . . . . . . . . . . . . . . . . . 17 . 27261 1 9 1 . . . 0.68178 . . . . . . . . . . . . . . . . . . . 18 . 27261 1 9 2 . . . 13.68224 . . . . . . . . . . . . . . . . . . . 19 . 27261 1 10 1 . . . 0.81965923 . . . . . . . . . . . . . . . . . . . 20 . 27261 1 10 2 . . . 12.699996 . . . . . . . . . . . . . . . . . . . 21 . 27261 1 11 1 . . . 1.12301 . . . . . . . . . . . . . . . . . . . 22 . 27261 1 11 2 . . . 12.60821 . . . . . . . . . . . . . . . . . . . 23 . 27261 1 12 1 . . . 0.66948 . . . . . . . . . . . . . . . . . . . 24 . 27261 1 12 2 . . . 12.51665 . . . . . . . . . . . . . . . . . . . 25 . 27261 1 13 1 . . . 0.49347 . . . . . . . . . . . . . . . . . . . 26 . 27261 1 13 2 . . . 12.12016 . . . . . . . . . . . . . . . . . . . 27 . 27261 1 14 1 . . . 0.72041 . . . . . . . . . . . . . . . . . . . 28 . 27261 1 14 2 . . . 10.18539 . . . . . . . . . . . . . . . . . . . 29 . 27261 1 15 1 . . . 0.86993 . . . . . . . . . . . . . . . . . . . 30 . 27261 1 15 2 . . . 13.03099 . . . . . . . . . . . . . . . . . . . 31 . 27261 1 16 1 . . . 0.77114 . . . . . . . . . . . . . . . . . . . 32 . 27261 1 16 2 . . . 12.77503 . . . . . . . . . . . . . . . . . . . 33 . 27261 1 17 1 . . . 0.79575 . . . . . . . . . . . . . . . . . . . 34 . 27261 1 17 2 . . . 14.2034 . . . . . . . . . . . . . . . . . . . 35 . 27261 1 18 1 . . . 0.83827 . . . . . . . . . . . . . . . . . . . 36 . 27261 1 18 2 . . . 13.39958 . . . . . . . . . . . . . . . . . . . 37 . 27261 1 19 1 . . . 0.87988 . . . . . . . . . . . . . . . . . . . 38 . 27261 1 19 2 . . . 14.38295 . . . . . . . . . . . . . . . . . . . 39 . 27261 1 20 1 . . . 1.03465 . . . . . . . . . . . . . . . . . . . 40 . 27261 1 20 2 . . . 14.40783 . . . . . . . . . . . . . . . . . . . 41 . 27261 1 stop_ save_