data_27328 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27328 _Entry.Title ; Chemical shifts of the human GPCR A2AAR in complex with the antagonist ZM241385 at pH 7 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-04 _Entry.Accession_date 2017-12-04 _Entry.Last_release_date 2017-12-05 _Entry.Original_release_date 2017-12-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Matthew Eddy . T. . . 27328 2 Ming-Yue Lee . . . . 27328 3 Zhan-Guo Gao . . . . 27328 4 Kate White . L. . . 27328 5 Tatiana Didenko . . . . 27328 6 Reto Horst . . . . 27328 7 Martin Audet . . . . 27328 8 Pawel Stanczak . . . . 27328 9 Kyle McClary . M. . . 27328 10 'Gye Won' Han . . . . 27328 11 Kenneth Jacobson . A. . . 27328 12 Raymond Stevens . C. . . 27328 13 Kurt Wuthrich . . . . 27328 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27328 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 14 27328 '1H chemical shifts' 14 27328 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-04-04 2017-12-04 update BMRB 'update Polymer_type' 27328 1 . . 2018-02-07 2017-12-04 original author 'original release' 27328 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 27328 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 29290469 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Allosteric Coupling of Drug Binding and Intracellular Signaling in the A2A Adenosine Receptor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full . _Citation.Journal_volume 172 _Citation.Journal_issue 1-2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-4172 _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 68 _Citation.Page_last 80 _Citation.Year 2018 _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 Matthew Eddy . T. . . 27328 1 2 Ming-Yue Lee . . . . 27328 1 3 Zhan-Guo Gao . . . . 27328 1 4 Kate White . L. . . 27328 1 5 Tatiana Didenko . . . . 27328 1 6 Reto Horst . . . . 27328 1 7 Martin Audet . . . . 27328 1 8 Pawel Stanczak . . . . 27328 1 9 Kyle McClary . M. . . 27328 1 10 'Gye Won' Han . . . . 27328 1 11 Kenneth Jacobson . A. . . 27328 1 12 Raymond Stevens . C. . . 27328 1 13 Kurt Wuthrich . . . . 27328 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27328 _Assembly.ID 1 _Assembly.Name 'Human A2A adenosine receptor in complex with ZM241385' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 37626.51 _Assembly.Enzyme_commission_number . _Assembly.Details 'ZM241385 is A2AAR antagonist.' _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 'Human A2AAR(1-316)' 1 $Human_A2AAR A . yes native yes no . . . 27328 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Human_A2AAR _Entity.Sf_category entity _Entity.Sf_framecode Human_A2AAR _Entity.Entry_ID 27328 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Human_A2AAR _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 ; MDYKDDDDKMPIMGSSVYIT VELAIAVLAILGNVLVCWAV WLNSNLQNVTNYFVVSLAAA DIAVGVLAIPFAITISTGFC AACHGCLFIACFVLVLTQSS IFSLLAIAIDRYIAIRIPLR YNGLVTGTRAKGIIAICWVL SFAIGLTPMLGWNNCGQPKE GKQHSQGCGEGQVACLFEDV VPMNYMVYFNFFACVLVPLL LMLGVYLRIFLAARRQLKQM ESQPLPGERARSTLQKEVHA AKSLAIIVGLFALCWLPLHI INCFTFFCPDCSHAPLWLMY LAIVLSHTNSVVNPFIYAYR IREFRQTFRKIIRSHVLRQQ EPFKAHHHHHHHHHH ; _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 335 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _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_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 -8 MET . 27328 1 2 -7 ASP . 27328 1 3 -6 TYR . 27328 1 4 -5 LYS . 27328 1 5 -4 ASP . 27328 1 6 -3 ASP . 27328 1 7 -2 ASP . 27328 1 8 -1 ASP . 27328 1 9 0 LYS . 27328 1 10 1 MET . 27328 1 11 2 PRO . 27328 1 12 3 ILE . 27328 1 13 4 MET . 27328 1 14 5 GLY . 27328 1 15 6 SER . 27328 1 16 7 SER . 27328 1 17 8 VAL . 27328 1 18 9 TYR . 27328 1 19 10 ILE . 27328 1 20 11 THR . 27328 1 21 12 VAL . 27328 1 22 13 GLU . 27328 1 23 14 LEU . 27328 1 24 15 ALA . 27328 1 25 16 ILE . 27328 1 26 17 ALA . 27328 1 27 18 VAL . 27328 1 28 19 LEU . 27328 1 29 20 ALA . 27328 1 30 21 ILE . 27328 1 31 22 LEU . 27328 1 32 23 GLY . 27328 1 33 24 ASN . 27328 1 34 25 VAL . 27328 1 35 26 LEU . 27328 1 36 27 VAL . 27328 1 37 28 CYS . 27328 1 38 29 TRP . 27328 1 39 30 ALA . 27328 1 40 31 VAL . 27328 1 41 32 TRP . 27328 1 42 33 LEU . 27328 1 43 34 ASN . 27328 1 44 35 SER . 27328 1 45 36 ASN . 27328 1 46 37 LEU . 27328 1 47 38 GLN . 27328 1 48 39 ASN . 27328 1 49 40 VAL . 27328 1 50 41 THR . 27328 1 51 42 ASN . 27328 1 52 43 TYR . 27328 1 53 44 PHE . 27328 1 54 45 VAL . 27328 1 55 46 VAL . 27328 1 56 47 SER . 27328 1 57 48 LEU . 27328 1 58 49 ALA . 27328 1 59 50 ALA . 27328 1 60 51 ALA . 27328 1 61 52 ASP . 27328 1 62 53 ILE . 27328 1 63 54 ALA . 27328 1 64 55 VAL . 27328 1 65 56 GLY . 27328 1 66 57 VAL . 27328 1 67 58 LEU . 27328 1 68 59 ALA . 27328 1 69 60 ILE . 27328 1 70 61 PRO . 27328 1 71 62 PHE . 27328 1 72 63 ALA . 27328 1 73 64 ILE . 27328 1 74 65 THR . 27328 1 75 66 ILE . 27328 1 76 67 SER . 27328 1 77 68 THR . 27328 1 78 69 GLY . 27328 1 79 70 PHE . 27328 1 80 71 CYS . 27328 1 81 72 ALA . 27328 1 82 73 ALA . 27328 1 83 74 CYS . 27328 1 84 75 HIS . 27328 1 85 76 GLY . 27328 1 86 77 CYS . 27328 1 87 78 LEU . 27328 1 88 79 PHE . 27328 1 89 80 ILE . 27328 1 90 81 ALA . 27328 1 91 82 CYS . 27328 1 92 83 PHE . 27328 1 93 84 VAL . 27328 1 94 85 LEU . 27328 1 95 86 VAL . 27328 1 96 87 LEU . 27328 1 97 88 THR . 27328 1 98 89 GLN . 27328 1 99 90 SER . 27328 1 100 91 SER . 27328 1 101 92 ILE . 27328 1 102 93 PHE . 27328 1 103 94 SER . 27328 1 104 95 LEU . 27328 1 105 96 LEU . 27328 1 106 97 ALA . 27328 1 107 98 ILE . 27328 1 108 99 ALA . 27328 1 109 100 ILE . 27328 1 110 101 ASP . 27328 1 111 102 ARG . 27328 1 112 103 TYR . 27328 1 113 104 ILE . 27328 1 114 105 ALA . 27328 1 115 106 ILE . 27328 1 116 107 ARG . 27328 1 117 108 ILE . 27328 1 118 109 PRO . 27328 1 119 110 LEU . 27328 1 120 111 ARG . 27328 1 121 112 TYR . 27328 1 122 113 ASN . 27328 1 123 114 GLY . 27328 1 124 115 LEU . 27328 1 125 116 VAL . 27328 1 126 117 THR . 27328 1 127 118 GLY . 27328 1 128 119 THR . 27328 1 129 120 ARG . 27328 1 130 121 ALA . 27328 1 131 122 LYS . 27328 1 132 123 GLY . 27328 1 133 124 ILE . 27328 1 134 125 ILE . 27328 1 135 126 ALA . 27328 1 136 127 ILE . 27328 1 137 128 CYS . 27328 1 138 129 TRP . 27328 1 139 130 VAL . 27328 1 140 131 LEU . 27328 1 141 132 SER . 27328 1 142 133 PHE . 27328 1 143 134 ALA . 27328 1 144 135 ILE . 27328 1 145 136 GLY . 27328 1 146 137 LEU . 27328 1 147 138 THR . 27328 1 148 139 PRO . 27328 1 149 140 MET . 27328 1 150 141 LEU . 27328 1 151 142 GLY . 27328 1 152 143 TRP . 27328 1 153 144 ASN . 27328 1 154 145 ASN . 27328 1 155 146 CYS . 27328 1 156 147 GLY . 27328 1 157 148 GLN . 27328 1 158 149 PRO . 27328 1 159 150 LYS . 27328 1 160 151 GLU . 27328 1 161 152 GLY . 27328 1 162 153 LYS . 27328 1 163 154 GLN . 27328 1 164 155 HIS . 27328 1 165 156 SER . 27328 1 166 157 GLN . 27328 1 167 158 GLY . 27328 1 168 159 CYS . 27328 1 169 160 GLY . 27328 1 170 161 GLU . 27328 1 171 162 GLY . 27328 1 172 163 GLN . 27328 1 173 164 VAL . 27328 1 174 165 ALA . 27328 1 175 166 CYS . 27328 1 176 167 LEU . 27328 1 177 168 PHE . 27328 1 178 169 GLU . 27328 1 179 170 ASP . 27328 1 180 171 VAL . 27328 1 181 172 VAL . 27328 1 182 173 PRO . 27328 1 183 174 MET . 27328 1 184 175 ASN . 27328 1 185 176 TYR . 27328 1 186 177 MET . 27328 1 187 178 VAL . 27328 1 188 179 TYR . 27328 1 189 180 PHE . 27328 1 190 181 ASN . 27328 1 191 182 PHE . 27328 1 192 183 PHE . 27328 1 193 184 ALA . 27328 1 194 185 CYS . 27328 1 195 186 VAL . 27328 1 196 187 LEU . 27328 1 197 188 VAL . 27328 1 198 189 PRO . 27328 1 199 190 LEU . 27328 1 200 191 LEU . 27328 1 201 192 LEU . 27328 1 202 193 MET . 27328 1 203 194 LEU . 27328 1 204 195 GLY . 27328 1 205 196 VAL . 27328 1 206 197 TYR . 27328 1 207 198 LEU . 27328 1 208 199 ARG . 27328 1 209 200 ILE . 27328 1 210 201 PHE . 27328 1 211 202 LEU . 27328 1 212 203 ALA . 27328 1 213 204 ALA . 27328 1 214 205 ARG . 27328 1 215 206 ARG . 27328 1 216 207 GLN . 27328 1 217 208 LEU . 27328 1 218 209 LYS . 27328 1 219 210 GLN . 27328 1 220 211 MET . 27328 1 221 212 GLU . 27328 1 222 213 SER . 27328 1 223 214 GLN . 27328 1 224 215 PRO . 27328 1 225 216 LEU . 27328 1 226 217 PRO . 27328 1 227 218 GLY . 27328 1 228 219 GLU . 27328 1 229 220 ARG . 27328 1 230 221 ALA . 27328 1 231 222 ARG . 27328 1 232 223 SER . 27328 1 233 224 THR . 27328 1 234 225 LEU . 27328 1 235 226 GLN . 27328 1 236 227 LYS . 27328 1 237 228 GLU . 27328 1 238 229 VAL . 27328 1 239 230 HIS . 27328 1 240 231 ALA . 27328 1 241 232 ALA . 27328 1 242 233 LYS . 27328 1 243 234 SER . 27328 1 244 235 LEU . 27328 1 245 236 ALA . 27328 1 246 237 ILE . 27328 1 247 238 ILE . 27328 1 248 239 VAL . 27328 1 249 240 GLY . 27328 1 250 241 LEU . 27328 1 251 242 PHE . 27328 1 252 243 ALA . 27328 1 253 244 LEU . 27328 1 254 245 CYS . 27328 1 255 246 TRP . 27328 1 256 247 LEU . 27328 1 257 248 PRO . 27328 1 258 249 LEU . 27328 1 259 250 HIS . 27328 1 260 251 ILE . 27328 1 261 252 ILE . 27328 1 262 253 ASN . 27328 1 263 254 CYS . 27328 1 264 255 PHE . 27328 1 265 256 THR . 27328 1 266 257 PHE . 27328 1 267 258 PHE . 27328 1 268 259 CYS . 27328 1 269 260 PRO . 27328 1 270 261 ASP . 27328 1 271 262 CYS . 27328 1 272 263 SER . 27328 1 273 264 HIS . 27328 1 274 265 ALA . 27328 1 275 266 PRO . 27328 1 276 267 LEU . 27328 1 277 268 TRP . 27328 1 278 269 LEU . 27328 1 279 270 MET . 27328 1 280 271 TYR . 27328 1 281 272 LEU . 27328 1 282 273 ALA . 27328 1 283 274 ILE . 27328 1 284 275 VAL . 27328 1 285 276 LEU . 27328 1 286 277 SER . 27328 1 287 278 HIS . 27328 1 288 279 THR . 27328 1 289 280 ASN . 27328 1 290 281 SER . 27328 1 291 282 VAL . 27328 1 292 283 VAL . 27328 1 293 284 ASN . 27328 1 294 285 PRO . 27328 1 295 286 PHE . 27328 1 296 287 ILE . 27328 1 297 288 TYR . 27328 1 298 289 ALA . 27328 1 299 290 TYR . 27328 1 300 291 ARG . 27328 1 301 292 ILE . 27328 1 302 293 ARG . 27328 1 303 294 GLU . 27328 1 304 295 PHE . 27328 1 305 296 ARG . 27328 1 306 297 GLN . 27328 1 307 298 THR . 27328 1 308 299 PHE . 27328 1 309 300 ARG . 27328 1 310 301 LYS . 27328 1 311 302 ILE . 27328 1 312 303 ILE . 27328 1 313 304 ARG . 27328 1 314 305 SER . 27328 1 315 306 HIS . 27328 1 316 307 VAL . 27328 1 317 308 LEU . 27328 1 318 309 ARG . 27328 1 319 310 GLN . 27328 1 320 311 GLN . 27328 1 321 312 GLU . 27328 1 322 313 PRO . 27328 1 323 314 PHE . 27328 1 324 315 LYS . 27328 1 325 316 ALA . 27328 1 326 317 HIS . 27328 1 327 318 HIS . 27328 1 328 319 HIS . 27328 1 329 320 HIS . 27328 1 330 321 HIS . 27328 1 331 322 HIS . 27328 1 332 323 HIS . 27328 1 333 324 HIS . 27328 1 334 325 HIS . 27328 1 335 326 HIS . 27328 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 27328 1 . ASP 2 2 27328 1 . TYR 3 3 27328 1 . LYS 4 4 27328 1 . ASP 5 5 27328 1 . ASP 6 6 27328 1 . ASP 7 7 27328 1 . ASP 8 8 27328 1 . LYS 9 9 27328 1 . MET 10 10 27328 1 . PRO 11 11 27328 1 . ILE 12 12 27328 1 . MET 13 13 27328 1 . GLY 14 14 27328 1 . SER 15 15 27328 1 . SER 16 16 27328 1 . VAL 17 17 27328 1 . TYR 18 18 27328 1 . ILE 19 19 27328 1 . THR 20 20 27328 1 . VAL 21 21 27328 1 . GLU 22 22 27328 1 . LEU 23 23 27328 1 . ALA 24 24 27328 1 . ILE 25 25 27328 1 . ALA 26 26 27328 1 . VAL 27 27 27328 1 . LEU 28 28 27328 1 . ALA 29 29 27328 1 . ILE 30 30 27328 1 . LEU 31 31 27328 1 . GLY 32 32 27328 1 . ASN 33 33 27328 1 . VAL 34 34 27328 1 . LEU 35 35 27328 1 . VAL 36 36 27328 1 . CYS 37 37 27328 1 . TRP 38 38 27328 1 . ALA 39 39 27328 1 . VAL 40 40 27328 1 . TRP 41 41 27328 1 . LEU 42 42 27328 1 . ASN 43 43 27328 1 . SER 44 44 27328 1 . ASN 45 45 27328 1 . LEU 46 46 27328 1 . GLN 47 47 27328 1 . ASN 48 48 27328 1 . VAL 49 49 27328 1 . THR 50 50 27328 1 . ASN 51 51 27328 1 . TYR 52 52 27328 1 . PHE 53 53 27328 1 . VAL 54 54 27328 1 . VAL 55 55 27328 1 . SER 56 56 27328 1 . LEU 57 57 27328 1 . ALA 58 58 27328 1 . ALA 59 59 27328 1 . ALA 60 60 27328 1 . ASP 61 61 27328 1 . ILE 62 62 27328 1 . ALA 63 63 27328 1 . VAL 64 64 27328 1 . GLY 65 65 27328 1 . VAL 66 66 27328 1 . LEU 67 67 27328 1 . ALA 68 68 27328 1 . ILE 69 69 27328 1 . PRO 70 70 27328 1 . PHE 71 71 27328 1 . ALA 72 72 27328 1 . ILE 73 73 27328 1 . THR 74 74 27328 1 . ILE 75 75 27328 1 . SER 76 76 27328 1 . THR 77 77 27328 1 . GLY 78 78 27328 1 . PHE 79 79 27328 1 . CYS 80 80 27328 1 . ALA 81 81 27328 1 . ALA 82 82 27328 1 . CYS 83 83 27328 1 . HIS 84 84 27328 1 . GLY 85 85 27328 1 . CYS 86 86 27328 1 . LEU 87 87 27328 1 . PHE 88 88 27328 1 . ILE 89 89 27328 1 . ALA 90 90 27328 1 . CYS 91 91 27328 1 . PHE 92 92 27328 1 . VAL 93 93 27328 1 . LEU 94 94 27328 1 . VAL 95 95 27328 1 . LEU 96 96 27328 1 . THR 97 97 27328 1 . GLN 98 98 27328 1 . SER 99 99 27328 1 . SER 100 100 27328 1 . ILE 101 101 27328 1 . PHE 102 102 27328 1 . SER 103 103 27328 1 . LEU 104 104 27328 1 . LEU 105 105 27328 1 . ALA 106 106 27328 1 . ILE 107 107 27328 1 . ALA 108 108 27328 1 . ILE 109 109 27328 1 . ASP 110 110 27328 1 . ARG 111 111 27328 1 . TYR 112 112 27328 1 . ILE 113 113 27328 1 . ALA 114 114 27328 1 . ILE 115 115 27328 1 . ARG 116 116 27328 1 . ILE 117 117 27328 1 . PRO 118 118 27328 1 . LEU 119 119 27328 1 . ARG 120 120 27328 1 . TYR 121 121 27328 1 . ASN 122 122 27328 1 . GLY 123 123 27328 1 . LEU 124 124 27328 1 . VAL 125 125 27328 1 . THR 126 126 27328 1 . GLY 127 127 27328 1 . THR 128 128 27328 1 . ARG 129 129 27328 1 . ALA 130 130 27328 1 . LYS 131 131 27328 1 . GLY 132 132 27328 1 . ILE 133 133 27328 1 . ILE 134 134 27328 1 . ALA 135 135 27328 1 . ILE 136 136 27328 1 . CYS 137 137 27328 1 . TRP 138 138 27328 1 . VAL 139 139 27328 1 . LEU 140 140 27328 1 . SER 141 141 27328 1 . PHE 142 142 27328 1 . ALA 143 143 27328 1 . ILE 144 144 27328 1 . GLY 145 145 27328 1 . LEU 146 146 27328 1 . THR 147 147 27328 1 . PRO 148 148 27328 1 . MET 149 149 27328 1 . LEU 150 150 27328 1 . GLY 151 151 27328 1 . TRP 152 152 27328 1 . ASN 153 153 27328 1 . ASN 154 154 27328 1 . CYS 155 155 27328 1 . GLY 156 156 27328 1 . GLN 157 157 27328 1 . PRO 158 158 27328 1 . LYS 159 159 27328 1 . GLU 160 160 27328 1 . GLY 161 161 27328 1 . LYS 162 162 27328 1 . GLN 163 163 27328 1 . HIS 164 164 27328 1 . SER 165 165 27328 1 . GLN 166 166 27328 1 . GLY 167 167 27328 1 . CYS 168 168 27328 1 . GLY 169 169 27328 1 . GLU 170 170 27328 1 . GLY 171 171 27328 1 . GLN 172 172 27328 1 . VAL 173 173 27328 1 . ALA 174 174 27328 1 . CYS 175 175 27328 1 . LEU 176 176 27328 1 . PHE 177 177 27328 1 . GLU 178 178 27328 1 . ASP 179 179 27328 1 . VAL 180 180 27328 1 . VAL 181 181 27328 1 . PRO 182 182 27328 1 . MET 183 183 27328 1 . ASN 184 184 27328 1 . TYR 185 185 27328 1 . MET 186 186 27328 1 . VAL 187 187 27328 1 . TYR 188 188 27328 1 . PHE 189 189 27328 1 . ASN 190 190 27328 1 . PHE 191 191 27328 1 . PHE 192 192 27328 1 . ALA 193 193 27328 1 . CYS 194 194 27328 1 . VAL 195 195 27328 1 . LEU 196 196 27328 1 . VAL 197 197 27328 1 . PRO 198 198 27328 1 . LEU 199 199 27328 1 . LEU 200 200 27328 1 . LEU 201 201 27328 1 . MET 202 202 27328 1 . LEU 203 203 27328 1 . GLY 204 204 27328 1 . VAL 205 205 27328 1 . TYR 206 206 27328 1 . LEU 207 207 27328 1 . ARG 208 208 27328 1 . ILE 209 209 27328 1 . PHE 210 210 27328 1 . LEU 211 211 27328 1 . ALA 212 212 27328 1 . ALA 213 213 27328 1 . ARG 214 214 27328 1 . ARG 215 215 27328 1 . GLN 216 216 27328 1 . LEU 217 217 27328 1 . LYS 218 218 27328 1 . GLN 219 219 27328 1 . MET 220 220 27328 1 . GLU 221 221 27328 1 . SER 222 222 27328 1 . GLN 223 223 27328 1 . PRO 224 224 27328 1 . LEU 225 225 27328 1 . PRO 226 226 27328 1 . GLY 227 227 27328 1 . GLU 228 228 27328 1 . ARG 229 229 27328 1 . ALA 230 230 27328 1 . ARG 231 231 27328 1 . SER 232 232 27328 1 . THR 233 233 27328 1 . LEU 234 234 27328 1 . GLN 235 235 27328 1 . LYS 236 236 27328 1 . GLU 237 237 27328 1 . VAL 238 238 27328 1 . HIS 239 239 27328 1 . ALA 240 240 27328 1 . ALA 241 241 27328 1 . LYS 242 242 27328 1 . SER 243 243 27328 1 . LEU 244 244 27328 1 . ALA 245 245 27328 1 . ILE 246 246 27328 1 . ILE 247 247 27328 1 . VAL 248 248 27328 1 . GLY 249 249 27328 1 . LEU 250 250 27328 1 . PHE 251 251 27328 1 . ALA 252 252 27328 1 . LEU 253 253 27328 1 . CYS 254 254 27328 1 . TRP 255 255 27328 1 . LEU 256 256 27328 1 . PRO 257 257 27328 1 . LEU 258 258 27328 1 . HIS 259 259 27328 1 . ILE 260 260 27328 1 . ILE 261 261 27328 1 . ASN 262 262 27328 1 . CYS 263 263 27328 1 . PHE 264 264 27328 1 . THR 265 265 27328 1 . PHE 266 266 27328 1 . PHE 267 267 27328 1 . CYS 268 268 27328 1 . PRO 269 269 27328 1 . ASP 270 270 27328 1 . CYS 271 271 27328 1 . SER 272 272 27328 1 . HIS 273 273 27328 1 . ALA 274 274 27328 1 . PRO 275 275 27328 1 . LEU 276 276 27328 1 . TRP 277 277 27328 1 . LEU 278 278 27328 1 . MET 279 279 27328 1 . TYR 280 280 27328 1 . LEU 281 281 27328 1 . ALA 282 282 27328 1 . ILE 283 283 27328 1 . VAL 284 284 27328 1 . LEU 285 285 27328 1 . SER 286 286 27328 1 . HIS 287 287 27328 1 . THR 288 288 27328 1 . ASN 289 289 27328 1 . SER 290 290 27328 1 . VAL 291 291 27328 1 . VAL 292 292 27328 1 . ASN 293 293 27328 1 . PRO 294 294 27328 1 . PHE 295 295 27328 1 . ILE 296 296 27328 1 . TYR 297 297 27328 1 . ALA 298 298 27328 1 . TYR 299 299 27328 1 . ARG 300 300 27328 1 . ILE 301 301 27328 1 . ARG 302 302 27328 1 . GLU 303 303 27328 1 . PHE 304 304 27328 1 . ARG 305 305 27328 1 . GLN 306 306 27328 1 . THR 307 307 27328 1 . PHE 308 308 27328 1 . ARG 309 309 27328 1 . LYS 310 310 27328 1 . ILE 311 311 27328 1 . ILE 312 312 27328 1 . ARG 313 313 27328 1 . SER 314 314 27328 1 . HIS 315 315 27328 1 . VAL 316 316 27328 1 . LEU 317 317 27328 1 . ARG 318 318 27328 1 . GLN 319 319 27328 1 . GLN 320 320 27328 1 . GLU 321 321 27328 1 . PRO 322 322 27328 1 . PHE 323 323 27328 1 . LYS 324 324 27328 1 . ALA 325 325 27328 1 . HIS 326 326 27328 1 . HIS 327 327 27328 1 . HIS 328 328 27328 1 . HIS 329 329 27328 1 . HIS 330 330 27328 1 . HIS 331 331 27328 1 . HIS 332 332 27328 1 . HIS 333 333 27328 1 . HIS 334 334 27328 1 . HIS 335 335 27328 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27328 _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 $Human_A2AAR . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27328 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 27328 _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 $Human_A2AAR . 'recombinant technology' 'Pichia pastoris' . . . Pichia pastoris Bg12 . . . . . pPIC9k . . . 27328 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27328 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Human A2AAR' '[U-15N; ~70% 2H]' . . 1 $Human_A2AAR . . 250 . . uM . . . . 27328 1 2 ZM241385 'natural abundance' . . . . . . 1 . . mM . . . . 27328 1 3 'HEPES pH 7' 'natural abundance' . . . . . . 25 . . mM . . . . 27328 1 4 LMNG/CHS 'natural abundance' . . . . . . 5 . . mM . . . . 27328 1 5 'sodium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 27328 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 27328 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '25 mM HEPES pH 7, 75 mM NaCl, LMNG/CHS' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 27328 1 pressure 1 . atm 27328 1 temperature 308 . K 27328 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27328 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5pl2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27328 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27328 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 27328 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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 27328 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27328 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 27328 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27328 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 27328 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27328 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27328 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 27328 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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-15N TROSY' . . . 27328 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 14 14 GLY H H 1 8.05 0.02 . . . . . . . 5 GLY H . 27328 1 2 . 1 . 1 14 14 GLY N N 15 108.91 0.1 . . . . . . . 5 GLY N . 27328 1 3 . 1 . 1 38 38 TRP HE1 H 1 10.16 0.02 . . . . . . . 29 TRP HE1 . 27328 1 4 . 1 . 1 38 38 TRP NE1 N 15 127.57 0.1 . . . . . . . 29 TRP NE1 . 27328 1 5 . 1 . 1 41 41 TRP HE1 H 1 9.96 0.02 . . . . . . . 32 TRP HE1 . 27328 1 6 . 1 . 1 41 41 TRP NE1 N 15 129.41 0.1 . . . . . . . 32 TRP NE1 . 27328 1 7 . 1 . 1 78 78 GLY H H 1 7.79 0.02 . . . . . . . 69 GLY H . 27328 1 8 . 1 . 1 78 78 GLY N N 15 110.81 0.1 . . . . . . . 69 GLY N . 27328 1 9 . 1 . 1 123 123 GLY H H 1 7.68 0.02 . . . . . . . 114 GLY H . 27328 1 10 . 1 . 1 123 123 GLY N N 15 105.32 0.1 . . . . . . . 114 GLY N . 27328 1 11 . 1 . 1 127 127 GLY H H 1 9.03 0.02 . . . . . . . 118 GLY H . 27328 1 12 . 1 . 1 127 127 GLY N N 15 110.45 0.1 . . . . . . . 118 GLY N . 27328 1 13 . 1 . 1 138 138 TRP HE1 H 1 9.79 0.02 . . . . . . . 129 TRP HE1 . 27328 1 14 . 1 . 1 138 138 TRP NE1 N 15 128.70 0.1 . . . . . . . 129 TRP NE1 . 27328 1 15 . 1 . 1 151 151 GLY H H 1 6.74 0.02 . . . . . . . 142 GLY H . 27328 1 16 . 1 . 1 151 151 GLY N N 15 101.00 0.1 . . . . . . . 142 GLY N . 27328 1 17 . 1 . 1 152 152 TRP HE1 H 1 9.95 0.02 . . . . . . . 143 TRP HE1 . 27328 1 18 . 1 . 1 152 152 TRP NE1 N 15 127.49 0.1 . . . . . . . 143 TRP NE1 . 27328 1 19 . 1 . 1 167 167 GLY H H 1 8.23 0.02 . . . . . . . 158 GLY H . 27328 1 20 . 1 . 1 167 167 GLY N N 15 109.29 0.1 . . . . . . . 158 GLY N . 27328 1 21 . 1 . 1 169 169 GLY H H 1 8.16 0.02 . . . . . . . 160 GLY H . 27328 1 22 . 1 . 1 169 169 GLY N N 15 108.90 0.1 . . . . . . . 160 GLY N . 27328 1 23 . 1 . 1 227 227 GLY H H 1 8.29 0.02 . . . . . . . 218 GLY H . 27328 1 24 . 1 . 1 227 227 GLY N N 15 109.83 0.1 . . . . . . . 218 GLY N . 27328 1 25 . 1 . 1 255 255 TRP HE1 H 1 8.42 0.02 . . . . . . . 246 TRP HE1 . 27328 1 26 . 1 . 1 255 255 TRP NE1 N 15 124.70 0.1 . . . . . . . 246 TRP NE1 . 27328 1 27 . 1 . 1 277 277 TRP HE1 H 1 10.42 0.02 . . . . . . . 268 TRP HE1 . 27328 1 28 . 1 . 1 277 277 TRP NE1 N 15 131.20 0.1 . . . . . . . 268 TRP NE1 . 27328 1 stop_ save_