data_27600 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27600 _Entry.Title ; Ghrelin Binding at its G Protein-Coupled Receptor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-07 _Entry.Accession_date 2018-09-07 _Entry.Last_release_date 2018-09-10 _Entry.Original_release_date 2018-09-10 _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 SOLID-STATE _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 Brian Bender . J. . . 27600 2 Gerrit Vortmeier . . . . 27600 3 Stefan Ernicke . . . . 27600 4 Mathias Bosse . . . . 27600 5 Anette Kaiser . . . . 27600 6 Sylvia Els-Heindl . . . . 27600 7 Ulrike Krug . . . . 27600 8 Annette Beck-Sickinger . . . . 27600 9 Jens Meiler . . . . 27600 10 Daniel Huster . . . . 27600 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 27600 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 32 27600 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 . . 2019-03-21 2018-09-07 update BMRB 'update entry citation' 27600 1 . . 2019-01-29 2018-09-07 original author 'original release' 27600 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB-Dev PDBDEV_00000024 'Ghrelin Binding at its G Protein-Coupled Receptor' 27600 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27600 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30686667 _Citation.Full_citation . _Citation.Title ; Structural Model of Ghrelin Bound to its G Protein-Coupled Receptor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue 3 _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 537 _Citation.Page_last 544 _Citation.Year 2019 _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 Brian Bender . J. . . 27600 1 2 Gerrit Vortmeier . . . . 27600 1 3 Stefan Ernicke . . . . 27600 1 4 Mathias Bosse . . . . 27600 1 5 Anette Kaiser . . . . 27600 1 6 Sylvia Els-Heindl . . . . 27600 1 7 Ulrike Krug . . . . 27600 1 8 Annette Beck-Sickinger . . . . 27600 1 9 Jens Meiler . . . . 27600 1 10 Daniel Huster . . . . 27600 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27600 _Assembly.ID 1 _Assembly.Name Ghrelin/GHSR _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Bound to its G Protein-Coupled Receptor' _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 Ghrelin 1 $Ghrelin A . yes native no no . . . 27600 1 2 GHSR 2 $GHSR B . no native no no . . . 27600 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ghrelin _Entity.Sf_category entity _Entity.Sf_framecode Ghrelin _Entity.Entry_ID 27600 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ghrelin _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 ; GSSFLSPEHQRVQQRKESKK PPAKLQPR ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 'The residue 3 is serine n-octanoyl.' _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 . GLY . 27600 1 2 . SER . 27600 1 3 . SER . 27600 1 4 . PHE . 27600 1 5 . LEU . 27600 1 6 . SER . 27600 1 7 . PRO . 27600 1 8 . GLU . 27600 1 9 . HIS . 27600 1 10 . GLN . 27600 1 11 . ARG . 27600 1 12 . VAL . 27600 1 13 . GLN . 27600 1 14 . GLN . 27600 1 15 . ARG . 27600 1 16 . LYS . 27600 1 17 . GLU . 27600 1 18 . SER . 27600 1 19 . LYS . 27600 1 20 . LYS . 27600 1 21 . PRO . 27600 1 22 . PRO . 27600 1 23 . ALA . 27600 1 24 . LYS . 27600 1 25 . LEU . 27600 1 26 . GLN . 27600 1 27 . PRO . 27600 1 28 . ARG . 27600 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 27600 1 . SER 2 2 27600 1 . SER 3 3 27600 1 . PHE 4 4 27600 1 . LEU 5 5 27600 1 . SER 6 6 27600 1 . PRO 7 7 27600 1 . GLU 8 8 27600 1 . HIS 9 9 27600 1 . GLN 10 10 27600 1 . ARG 11 11 27600 1 . VAL 12 12 27600 1 . GLN 13 13 27600 1 . GLN 14 14 27600 1 . ARG 15 15 27600 1 . LYS 16 16 27600 1 . GLU 17 17 27600 1 . SER 18 18 27600 1 . LYS 19 19 27600 1 . LYS 20 20 27600 1 . PRO 21 21 27600 1 . PRO 22 22 27600 1 . ALA 23 23 27600 1 . LYS 24 24 27600 1 . LEU 25 25 27600 1 . GLN 26 26 27600 1 . PRO 27 27 27600 1 . ARG 28 28 27600 1 stop_ save_ save_GHSR _Entity.Sf_category entity _Entity.Sf_framecode GHSR _Entity.Entry_ID 27600 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name GHSR _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 ; GHSRMWNATPSEEPGFNLTL ADLDWDASPGNDSLGDELLQ LFPAPLLAGVTATCVALFVV GIAGNLLTMLVVSRFRELRT TTNLYLSSMAFSDLLIFLCM PLDLVRLWQYRPWNFGDLLC KLFQFVSESCTYATVLTITA LSVERYFAICFPLRAKVVVT KGRVKLVIFVIWAVAFCSAG PIFVLVGVEHENGTDPWDTN ECRPTEFAVRSGLLTVMVWV SSIFFFLPVFCLTVLYSLIG RKLWRRRRGDAVVGASLRDQ NHKQTVKMLAVVVFAFILCW LPFHVGRYLFSKSFEPGSLE IAQISQYCNLVSFVLFYLSA AINPILYNIMSKKYRVAVFR LLGFEPFSQRKLSTLKDESS RAWTESSINTLEHHHHHHHH ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 380 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _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 . GLY . 27600 2 2 . HIS . 27600 2 3 . SER . 27600 2 4 . ARG . 27600 2 5 . MET . 27600 2 6 . TRP . 27600 2 7 . ASN . 27600 2 8 . ALA . 27600 2 9 . THR . 27600 2 10 . PRO . 27600 2 11 . SER . 27600 2 12 . GLU . 27600 2 13 . GLU . 27600 2 14 . PRO . 27600 2 15 . GLY . 27600 2 16 . PHE . 27600 2 17 . ASN . 27600 2 18 . LEU . 27600 2 19 . THR . 27600 2 20 . LEU . 27600 2 21 . ALA . 27600 2 22 . ASP . 27600 2 23 . LEU . 27600 2 24 . ASP . 27600 2 25 . TRP . 27600 2 26 . ASP . 27600 2 27 . ALA . 27600 2 28 . SER . 27600 2 29 . PRO . 27600 2 30 . GLY . 27600 2 31 . ASN . 27600 2 32 . ASP . 27600 2 33 . SER . 27600 2 34 . LEU . 27600 2 35 . GLY . 27600 2 36 . ASP . 27600 2 37 . GLU . 27600 2 38 . LEU . 27600 2 39 . LEU . 27600 2 40 . GLN . 27600 2 41 . LEU . 27600 2 42 . PHE . 27600 2 43 . PRO . 27600 2 44 . ALA . 27600 2 45 . PRO . 27600 2 46 . LEU . 27600 2 47 . LEU . 27600 2 48 . ALA . 27600 2 49 . GLY . 27600 2 50 . VAL . 27600 2 51 . THR . 27600 2 52 . ALA . 27600 2 53 . THR . 27600 2 54 . CYS . 27600 2 55 . VAL . 27600 2 56 . ALA . 27600 2 57 . LEU . 27600 2 58 . PHE . 27600 2 59 . VAL . 27600 2 60 . VAL . 27600 2 61 . GLY . 27600 2 62 . ILE . 27600 2 63 . ALA . 27600 2 64 . GLY . 27600 2 65 . ASN . 27600 2 66 . LEU . 27600 2 67 . LEU . 27600 2 68 . THR . 27600 2 69 . MET . 27600 2 70 . LEU . 27600 2 71 . VAL . 27600 2 72 . VAL . 27600 2 73 . SER . 27600 2 74 . ARG . 27600 2 75 . PHE . 27600 2 76 . ARG . 27600 2 77 . GLU . 27600 2 78 . LEU . 27600 2 79 . ARG . 27600 2 80 . THR . 27600 2 81 . THR . 27600 2 82 . THR . 27600 2 83 . ASN . 27600 2 84 . LEU . 27600 2 85 . TYR . 27600 2 86 . LEU . 27600 2 87 . SER . 27600 2 88 . SER . 27600 2 89 . MET . 27600 2 90 . ALA . 27600 2 91 . PHE . 27600 2 92 . SER . 27600 2 93 . ASP . 27600 2 94 . LEU . 27600 2 95 . LEU . 27600 2 96 . ILE . 27600 2 97 . PHE . 27600 2 98 . LEU . 27600 2 99 . CYS . 27600 2 100 . MET . 27600 2 101 . PRO . 27600 2 102 . LEU . 27600 2 103 . ASP . 27600 2 104 . LEU . 27600 2 105 . VAL . 27600 2 106 . ARG . 27600 2 107 . LEU . 27600 2 108 . TRP . 27600 2 109 . GLN . 27600 2 110 . TYR . 27600 2 111 . ARG . 27600 2 112 . PRO . 27600 2 113 . TRP . 27600 2 114 . ASN . 27600 2 115 . PHE . 27600 2 116 . GLY . 27600 2 117 . ASP . 27600 2 118 . LEU . 27600 2 119 . LEU . 27600 2 120 . CYS . 27600 2 121 . LYS . 27600 2 122 . LEU . 27600 2 123 . PHE . 27600 2 124 . GLN . 27600 2 125 . PHE . 27600 2 126 . VAL . 27600 2 127 . SER . 27600 2 128 . GLU . 27600 2 129 . SER . 27600 2 130 . CYS . 27600 2 131 . THR . 27600 2 132 . TYR . 27600 2 133 . ALA . 27600 2 134 . THR . 27600 2 135 . VAL . 27600 2 136 . LEU . 27600 2 137 . THR . 27600 2 138 . ILE . 27600 2 139 . THR . 27600 2 140 . ALA . 27600 2 141 . LEU . 27600 2 142 . SER . 27600 2 143 . VAL . 27600 2 144 . GLU . 27600 2 145 . ARG . 27600 2 146 . TYR . 27600 2 147 . PHE . 27600 2 148 . ALA . 27600 2 149 . ILE . 27600 2 150 . CYS . 27600 2 151 . PHE . 27600 2 152 . PRO . 27600 2 153 . LEU . 27600 2 154 . ARG . 27600 2 155 . ALA . 27600 2 156 . LYS . 27600 2 157 . VAL . 27600 2 158 . VAL . 27600 2 159 . VAL . 27600 2 160 . THR . 27600 2 161 . LYS . 27600 2 162 . GLY . 27600 2 163 . ARG . 27600 2 164 . VAL . 27600 2 165 . LYS . 27600 2 166 . LEU . 27600 2 167 . VAL . 27600 2 168 . ILE . 27600 2 169 . PHE . 27600 2 170 . VAL . 27600 2 171 . ILE . 27600 2 172 . TRP . 27600 2 173 . ALA . 27600 2 174 . VAL . 27600 2 175 . ALA . 27600 2 176 . PHE . 27600 2 177 . CYS . 27600 2 178 . SER . 27600 2 179 . ALA . 27600 2 180 . GLY . 27600 2 181 . PRO . 27600 2 182 . ILE . 27600 2 183 . PHE . 27600 2 184 . VAL . 27600 2 185 . LEU . 27600 2 186 . VAL . 27600 2 187 . GLY . 27600 2 188 . VAL . 27600 2 189 . GLU . 27600 2 190 . HIS . 27600 2 191 . GLU . 27600 2 192 . ASN . 27600 2 193 . GLY . 27600 2 194 . THR . 27600 2 195 . ASP . 27600 2 196 . PRO . 27600 2 197 . TRP . 27600 2 198 . ASP . 27600 2 199 . THR . 27600 2 200 . ASN . 27600 2 201 . GLU . 27600 2 202 . CYS . 27600 2 203 . ARG . 27600 2 204 . PRO . 27600 2 205 . THR . 27600 2 206 . GLU . 27600 2 207 . PHE . 27600 2 208 . ALA . 27600 2 209 . VAL . 27600 2 210 . ARG . 27600 2 211 . SER . 27600 2 212 . GLY . 27600 2 213 . LEU . 27600 2 214 . LEU . 27600 2 215 . THR . 27600 2 216 . VAL . 27600 2 217 . MET . 27600 2 218 . VAL . 27600 2 219 . TRP . 27600 2 220 . VAL . 27600 2 221 . SER . 27600 2 222 . SER . 27600 2 223 . ILE . 27600 2 224 . PHE . 27600 2 225 . PHE . 27600 2 226 . PHE . 27600 2 227 . LEU . 27600 2 228 . PRO . 27600 2 229 . VAL . 27600 2 230 . PHE . 27600 2 231 . CYS . 27600 2 232 . LEU . 27600 2 233 . THR . 27600 2 234 . VAL . 27600 2 235 . LEU . 27600 2 236 . TYR . 27600 2 237 . SER . 27600 2 238 . LEU . 27600 2 239 . ILE . 27600 2 240 . GLY . 27600 2 241 . ARG . 27600 2 242 . LYS . 27600 2 243 . LEU . 27600 2 244 . TRP . 27600 2 245 . ARG . 27600 2 246 . ARG . 27600 2 247 . ARG . 27600 2 248 . ARG . 27600 2 249 . GLY . 27600 2 250 . ASP . 27600 2 251 . ALA . 27600 2 252 . VAL . 27600 2 253 . VAL . 27600 2 254 . GLY . 27600 2 255 . ALA . 27600 2 256 . SER . 27600 2 257 . LEU . 27600 2 258 . ARG . 27600 2 259 . ASP . 27600 2 260 . GLN . 27600 2 261 . ASN . 27600 2 262 . HIS . 27600 2 263 . LYS . 27600 2 264 . GLN . 27600 2 265 . THR . 27600 2 266 . VAL . 27600 2 267 . LYS . 27600 2 268 . MET . 27600 2 269 . LEU . 27600 2 270 . ALA . 27600 2 271 . VAL . 27600 2 272 . VAL . 27600 2 273 . VAL . 27600 2 274 . PHE . 27600 2 275 . ALA . 27600 2 276 . PHE . 27600 2 277 . ILE . 27600 2 278 . LEU . 27600 2 279 . CYS . 27600 2 280 . TRP . 27600 2 281 . LEU . 27600 2 282 . PRO . 27600 2 283 . PHE . 27600 2 284 . HIS . 27600 2 285 . VAL . 27600 2 286 . GLY . 27600 2 287 . ARG . 27600 2 288 . TYR . 27600 2 289 . LEU . 27600 2 290 . PHE . 27600 2 291 . SER . 27600 2 292 . LYS . 27600 2 293 . SER . 27600 2 294 . PHE . 27600 2 295 . GLU . 27600 2 296 . PRO . 27600 2 297 . GLY . 27600 2 298 . SER . 27600 2 299 . LEU . 27600 2 300 . GLU . 27600 2 301 . ILE . 27600 2 302 . ALA . 27600 2 303 . GLN . 27600 2 304 . ILE . 27600 2 305 . SER . 27600 2 306 . GLN . 27600 2 307 . TYR . 27600 2 308 . CYS . 27600 2 309 . ASN . 27600 2 310 . LEU . 27600 2 311 . VAL . 27600 2 312 . SER . 27600 2 313 . PHE . 27600 2 314 . VAL . 27600 2 315 . LEU . 27600 2 316 . PHE . 27600 2 317 . TYR . 27600 2 318 . LEU . 27600 2 319 . SER . 27600 2 320 . ALA . 27600 2 321 . ALA . 27600 2 322 . ILE . 27600 2 323 . ASN . 27600 2 324 . PRO . 27600 2 325 . ILE . 27600 2 326 . LEU . 27600 2 327 . TYR . 27600 2 328 . ASN . 27600 2 329 . ILE . 27600 2 330 . MET . 27600 2 331 . SER . 27600 2 332 . LYS . 27600 2 333 . LYS . 27600 2 334 . TYR . 27600 2 335 . ARG . 27600 2 336 . VAL . 27600 2 337 . ALA . 27600 2 338 . VAL . 27600 2 339 . PHE . 27600 2 340 . ARG . 27600 2 341 . LEU . 27600 2 342 . LEU . 27600 2 343 . GLY . 27600 2 344 . PHE . 27600 2 345 . GLU . 27600 2 346 . PRO . 27600 2 347 . PHE . 27600 2 348 . SER . 27600 2 349 . GLN . 27600 2 350 . ARG . 27600 2 351 . LYS . 27600 2 352 . LEU . 27600 2 353 . SER . 27600 2 354 . THR . 27600 2 355 . LEU . 27600 2 356 . LYS . 27600 2 357 . ASP . 27600 2 358 . GLU . 27600 2 359 . SER . 27600 2 360 . SER . 27600 2 361 . ARG . 27600 2 362 . ALA . 27600 2 363 . TRP . 27600 2 364 . THR . 27600 2 365 . GLU . 27600 2 366 . SER . 27600 2 367 . SER . 27600 2 368 . ILE . 27600 2 369 . ASN . 27600 2 370 . THR . 27600 2 371 . LEU . 27600 2 372 . GLU . 27600 2 373 . HIS . 27600 2 374 . HIS . 27600 2 375 . HIS . 27600 2 376 . HIS . 27600 2 377 . HIS . 27600 2 378 . HIS . 27600 2 379 . HIS . 27600 2 380 . HIS . 27600 2 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 27600 2 . HIS 2 2 27600 2 . SER 3 3 27600 2 . ARG 4 4 27600 2 . MET 5 5 27600 2 . TRP 6 6 27600 2 . ASN 7 7 27600 2 . ALA 8 8 27600 2 . THR 9 9 27600 2 . PRO 10 10 27600 2 . SER 11 11 27600 2 . GLU 12 12 27600 2 . GLU 13 13 27600 2 . PRO 14 14 27600 2 . GLY 15 15 27600 2 . PHE 16 16 27600 2 . ASN 17 17 27600 2 . LEU 18 18 27600 2 . THR 19 19 27600 2 . LEU 20 20 27600 2 . ALA 21 21 27600 2 . ASP 22 22 27600 2 . LEU 23 23 27600 2 . ASP 24 24 27600 2 . TRP 25 25 27600 2 . ASP 26 26 27600 2 . ALA 27 27 27600 2 . SER 28 28 27600 2 . PRO 29 29 27600 2 . GLY 30 30 27600 2 . ASN 31 31 27600 2 . ASP 32 32 27600 2 . SER 33 33 27600 2 . LEU 34 34 27600 2 . GLY 35 35 27600 2 . ASP 36 36 27600 2 . GLU 37 37 27600 2 . LEU 38 38 27600 2 . LEU 39 39 27600 2 . GLN 40 40 27600 2 . LEU 41 41 27600 2 . PHE 42 42 27600 2 . PRO 43 43 27600 2 . ALA 44 44 27600 2 . PRO 45 45 27600 2 . LEU 46 46 27600 2 . LEU 47 47 27600 2 . ALA 48 48 27600 2 . GLY 49 49 27600 2 . VAL 50 50 27600 2 . THR 51 51 27600 2 . ALA 52 52 27600 2 . THR 53 53 27600 2 . CYS 54 54 27600 2 . VAL 55 55 27600 2 . ALA 56 56 27600 2 . LEU 57 57 27600 2 . PHE 58 58 27600 2 . VAL 59 59 27600 2 . VAL 60 60 27600 2 . GLY 61 61 27600 2 . ILE 62 62 27600 2 . ALA 63 63 27600 2 . GLY 64 64 27600 2 . ASN 65 65 27600 2 . LEU 66 66 27600 2 . LEU 67 67 27600 2 . THR 68 68 27600 2 . MET 69 69 27600 2 . LEU 70 70 27600 2 . VAL 71 71 27600 2 . VAL 72 72 27600 2 . SER 73 73 27600 2 . ARG 74 74 27600 2 . PHE 75 75 27600 2 . ARG 76 76 27600 2 . GLU 77 77 27600 2 . LEU 78 78 27600 2 . ARG 79 79 27600 2 . THR 80 80 27600 2 . THR 81 81 27600 2 . THR 82 82 27600 2 . ASN 83 83 27600 2 . LEU 84 84 27600 2 . TYR 85 85 27600 2 . LEU 86 86 27600 2 . SER 87 87 27600 2 . SER 88 88 27600 2 . MET 89 89 27600 2 . ALA 90 90 27600 2 . PHE 91 91 27600 2 . SER 92 92 27600 2 . ASP 93 93 27600 2 . LEU 94 94 27600 2 . LEU 95 95 27600 2 . ILE 96 96 27600 2 . PHE 97 97 27600 2 . LEU 98 98 27600 2 . CYS 99 99 27600 2 . MET 100 100 27600 2 . PRO 101 101 27600 2 . LEU 102 102 27600 2 . ASP 103 103 27600 2 . LEU 104 104 27600 2 . VAL 105 105 27600 2 . ARG 106 106 27600 2 . LEU 107 107 27600 2 . TRP 108 108 27600 2 . GLN 109 109 27600 2 . TYR 110 110 27600 2 . ARG 111 111 27600 2 . PRO 112 112 27600 2 . TRP 113 113 27600 2 . ASN 114 114 27600 2 . PHE 115 115 27600 2 . GLY 116 116 27600 2 . ASP 117 117 27600 2 . LEU 118 118 27600 2 . LEU 119 119 27600 2 . CYS 120 120 27600 2 . LYS 121 121 27600 2 . LEU 122 122 27600 2 . PHE 123 123 27600 2 . GLN 124 124 27600 2 . PHE 125 125 27600 2 . VAL 126 126 27600 2 . SER 127 127 27600 2 . GLU 128 128 27600 2 . SER 129 129 27600 2 . CYS 130 130 27600 2 . THR 131 131 27600 2 . TYR 132 132 27600 2 . ALA 133 133 27600 2 . THR 134 134 27600 2 . VAL 135 135 27600 2 . LEU 136 136 27600 2 . THR 137 137 27600 2 . ILE 138 138 27600 2 . THR 139 139 27600 2 . ALA 140 140 27600 2 . LEU 141 141 27600 2 . SER 142 142 27600 2 . VAL 143 143 27600 2 . GLU 144 144 27600 2 . ARG 145 145 27600 2 . TYR 146 146 27600 2 . PHE 147 147 27600 2 . ALA 148 148 27600 2 . ILE 149 149 27600 2 . CYS 150 150 27600 2 . PHE 151 151 27600 2 . PRO 152 152 27600 2 . LEU 153 153 27600 2 . ARG 154 154 27600 2 . ALA 155 155 27600 2 . LYS 156 156 27600 2 . VAL 157 157 27600 2 . VAL 158 158 27600 2 . VAL 159 159 27600 2 . THR 160 160 27600 2 . LYS 161 161 27600 2 . GLY 162 162 27600 2 . ARG 163 163 27600 2 . VAL 164 164 27600 2 . LYS 165 165 27600 2 . LEU 166 166 27600 2 . VAL 167 167 27600 2 . ILE 168 168 27600 2 . PHE 169 169 27600 2 . VAL 170 170 27600 2 . ILE 171 171 27600 2 . TRP 172 172 27600 2 . ALA 173 173 27600 2 . VAL 174 174 27600 2 . ALA 175 175 27600 2 . PHE 176 176 27600 2 . CYS 177 177 27600 2 . SER 178 178 27600 2 . ALA 179 179 27600 2 . GLY 180 180 27600 2 . PRO 181 181 27600 2 . ILE 182 182 27600 2 . PHE 183 183 27600 2 . VAL 184 184 27600 2 . LEU 185 185 27600 2 . VAL 186 186 27600 2 . GLY 187 187 27600 2 . VAL 188 188 27600 2 . GLU 189 189 27600 2 . HIS 190 190 27600 2 . GLU 191 191 27600 2 . ASN 192 192 27600 2 . GLY 193 193 27600 2 . THR 194 194 27600 2 . ASP 195 195 27600 2 . PRO 196 196 27600 2 . TRP 197 197 27600 2 . ASP 198 198 27600 2 . THR 199 199 27600 2 . ASN 200 200 27600 2 . GLU 201 201 27600 2 . CYS 202 202 27600 2 . ARG 203 203 27600 2 . PRO 204 204 27600 2 . THR 205 205 27600 2 . GLU 206 206 27600 2 . PHE 207 207 27600 2 . ALA 208 208 27600 2 . VAL 209 209 27600 2 . ARG 210 210 27600 2 . SER 211 211 27600 2 . GLY 212 212 27600 2 . LEU 213 213 27600 2 . LEU 214 214 27600 2 . THR 215 215 27600 2 . VAL 216 216 27600 2 . MET 217 217 27600 2 . VAL 218 218 27600 2 . TRP 219 219 27600 2 . VAL 220 220 27600 2 . SER 221 221 27600 2 . SER 222 222 27600 2 . ILE 223 223 27600 2 . PHE 224 224 27600 2 . PHE 225 225 27600 2 . PHE 226 226 27600 2 . LEU 227 227 27600 2 . PRO 228 228 27600 2 . VAL 229 229 27600 2 . PHE 230 230 27600 2 . CYS 231 231 27600 2 . LEU 232 232 27600 2 . THR 233 233 27600 2 . VAL 234 234 27600 2 . LEU 235 235 27600 2 . TYR 236 236 27600 2 . SER 237 237 27600 2 . LEU 238 238 27600 2 . ILE 239 239 27600 2 . GLY 240 240 27600 2 . ARG 241 241 27600 2 . LYS 242 242 27600 2 . LEU 243 243 27600 2 . TRP 244 244 27600 2 . ARG 245 245 27600 2 . ARG 246 246 27600 2 . ARG 247 247 27600 2 . ARG 248 248 27600 2 . GLY 249 249 27600 2 . ASP 250 250 27600 2 . ALA 251 251 27600 2 . VAL 252 252 27600 2 . VAL 253 253 27600 2 . GLY 254 254 27600 2 . ALA 255 255 27600 2 . SER 256 256 27600 2 . LEU 257 257 27600 2 . ARG 258 258 27600 2 . ASP 259 259 27600 2 . GLN 260 260 27600 2 . ASN 261 261 27600 2 . HIS 262 262 27600 2 . LYS 263 263 27600 2 . GLN 264 264 27600 2 . THR 265 265 27600 2 . VAL 266 266 27600 2 . LYS 267 267 27600 2 . MET 268 268 27600 2 . LEU 269 269 27600 2 . ALA 270 270 27600 2 . VAL 271 271 27600 2 . VAL 272 272 27600 2 . VAL 273 273 27600 2 . PHE 274 274 27600 2 . ALA 275 275 27600 2 . PHE 276 276 27600 2 . ILE 277 277 27600 2 . LEU 278 278 27600 2 . CYS 279 279 27600 2 . TRP 280 280 27600 2 . LEU 281 281 27600 2 . PRO 282 282 27600 2 . PHE 283 283 27600 2 . HIS 284 284 27600 2 . VAL 285 285 27600 2 . GLY 286 286 27600 2 . ARG 287 287 27600 2 . TYR 288 288 27600 2 . LEU 289 289 27600 2 . PHE 290 290 27600 2 . SER 291 291 27600 2 . LYS 292 292 27600 2 . SER 293 293 27600 2 . PHE 294 294 27600 2 . GLU 295 295 27600 2 . PRO 296 296 27600 2 . GLY 297 297 27600 2 . SER 298 298 27600 2 . LEU 299 299 27600 2 . GLU 300 300 27600 2 . ILE 301 301 27600 2 . ALA 302 302 27600 2 . GLN 303 303 27600 2 . ILE 304 304 27600 2 . SER 305 305 27600 2 . GLN 306 306 27600 2 . TYR 307 307 27600 2 . CYS 308 308 27600 2 . ASN 309 309 27600 2 . LEU 310 310 27600 2 . VAL 311 311 27600 2 . SER 312 312 27600 2 . PHE 313 313 27600 2 . VAL 314 314 27600 2 . LEU 315 315 27600 2 . PHE 316 316 27600 2 . TYR 317 317 27600 2 . LEU 318 318 27600 2 . SER 319 319 27600 2 . ALA 320 320 27600 2 . ALA 321 321 27600 2 . ILE 322 322 27600 2 . ASN 323 323 27600 2 . PRO 324 324 27600 2 . ILE 325 325 27600 2 . LEU 326 326 27600 2 . TYR 327 327 27600 2 . ASN 328 328 27600 2 . ILE 329 329 27600 2 . MET 330 330 27600 2 . SER 331 331 27600 2 . LYS 332 332 27600 2 . LYS 333 333 27600 2 . TYR 334 334 27600 2 . ARG 335 335 27600 2 . VAL 336 336 27600 2 . ALA 337 337 27600 2 . VAL 338 338 27600 2 . PHE 339 339 27600 2 . ARG 340 340 27600 2 . LEU 341 341 27600 2 . LEU 342 342 27600 2 . GLY 343 343 27600 2 . PHE 344 344 27600 2 . GLU 345 345 27600 2 . PRO 346 346 27600 2 . PHE 347 347 27600 2 . SER 348 348 27600 2 . GLN 349 349 27600 2 . ARG 350 350 27600 2 . LYS 351 351 27600 2 . LEU 352 352 27600 2 . SER 353 353 27600 2 . THR 354 354 27600 2 . LEU 355 355 27600 2 . LYS 356 356 27600 2 . ASP 357 357 27600 2 . GLU 358 358 27600 2 . SER 359 359 27600 2 . SER 360 360 27600 2 . ARG 361 361 27600 2 . ALA 362 362 27600 2 . TRP 363 363 27600 2 . THR 364 364 27600 2 . GLU 365 365 27600 2 . SER 366 366 27600 2 . SER 367 367 27600 2 . ILE 368 368 27600 2 . ASN 369 369 27600 2 . THR 370 370 27600 2 . LEU 371 371 27600 2 . GLU 372 372 27600 2 . HIS 373 373 27600 2 . HIS 374 374 27600 2 . HIS 375 375 27600 2 . HIS 376 376 27600 2 . HIS 377 377 27600 2 . HIS 378 378 27600 2 . HIS 379 379 27600 2 . HIS 380 380 27600 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 27600 _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 $Ghrelin . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 27600 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 27600 _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 $Ghrelin . 'chemical synthesis' . . . . . . . . . . . . . . . 'Solid-phase peptide synthesis' 27600 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27600 _Sample.ID 1 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details 'DMPC/DHPC-c7 bilayers (q>10)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '50 mM sodium phosphate pH 7' _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 Ghrelin 'G1,S2,S3,F4,L5,S6,P7,E8,Q10,V12,Q14,P22,A23,P27 [U-13C; U-15N]' . . 1 $Ghrelin . . 0.2 0.1 0.3 uM . . . . 27600 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 27600 _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 pH 7 . pH 27600 1 pressure 1 . atm 27600 1 temperature 273 . K 27600 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27600 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27600 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27600 1 'data analysis' 27600 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 27600 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 27600 _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 . 600 . . . 27600 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 27600 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D SQ/DQ (Inadequate type)' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27600 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 27600 _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 t-boc-Glycine 'Carboxyl carbon' . . . . ppm 176.45 external direct 1.0 . . . . . 27600 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 27600 _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 SQ/DQ (Inadequate type)' . . . 27600 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 2 2 SER CA C 13 56.7 0.5 . 1 . . . . . 2 SER CA . 27600 1 2 . 1 1 2 2 SER CB C 13 63.6 0.5 . 1 . . . . . 2 SER CB . 27600 1 3 . 1 1 3 3 SER CA C 13 55.8 0.5 . 1 . . . . . 3 SER CA . 27600 1 4 . 1 1 3 3 SER CB C 13 64.9 0.5 . 1 . . . . . 3 SER CB . 27600 1 5 . 1 1 4 4 PHE CA C 13 57.5 0.4 . 1 . . . . . 4 PHE CA . 27600 1 6 . 1 1 4 4 PHE CB C 13 37.8 0.7 . 1 . . . . . 4 PHE CB . 27600 1 7 . 1 1 5 5 LEU CA C 13 52.8 0.5 . 1 . . . . . 5 LEU CA . 27600 1 8 . 1 1 5 5 LEU CB C 13 40.5 0.5 . 1 . . . . . 5 LEU CB . 27600 1 9 . 1 1 6 6 SER CA C 13 54.6 0.5 . 1 . . . . . 6 SER CA . 27600 1 10 . 1 1 6 6 SER CB C 13 61.2 0.5 . 1 . . . . . 6 SER CB . 27600 1 11 . 1 1 7 7 PRO CA C 13 61.8 0.5 . 9 . . . . . 7 PRO CA . 27600 1 12 . 1 1 7 7 PRO CB C 13 30.3 0.5 . 9 . . . . . 7 PRO CB . 27600 1 13 . 1 1 8 8 GLU CA C 13 57.0 0.5 . 9 . . . . . 8 GLU CA . 27600 1 14 . 1 1 8 8 GLU CB C 13 26.1 0.5 . 1 . . . . . 8 GLU CB . 27600 1 15 . 1 1 10 10 GLN CA C 13 59.0 0.5 . 1 . . . . . 10 GLN CA . 27600 1 16 . 1 1 10 10 GLN CB C 13 30.0 0.5 . 1 . . . . . 10 GLN CB . 27600 1 17 . 1 1 12 12 VAL CA C 13 64.5 0.1 . 1 . . . . . 12 VAL CA . 27600 1 18 . 1 1 12 12 VAL CB C 13 30.3 0.0 . 1 . . . . . 12 VAL CB . 27600 1 19 . 1 1 12 12 VAL CG1 C 13 19.8 0.1 . 1 . . . . . 12 VAL CG# . 27600 1 20 . 1 1 12 12 VAL CG2 C 13 19.8 0.1 . 1 . . . . . 12 VAL CG# . 27600 1 21 . 1 1 14 14 GLN CA C 13 56.0 0.5 . 9 . . . . . 14 GLN CA . 27600 1 22 . 1 1 14 14 GLN CB C 13 26.0 0.5 . 1 . . . . . 14 GLN CB . 27600 1 23 . 1 1 22 22 PRO CA C 13 61.0 0.5 . 1 . . . . . 22 PRO CA . 27600 1 24 . 1 1 22 22 PRO CB C 13 27.1 0.5 . 1 . . . . . 22 PRO CB . 27600 1 25 . 1 1 23 23 ALA CA C 13 50.5 0.1 . 1 . . . . . 23 ALA CA . 27600 1 26 . 1 1 23 23 ALA CB C 13 17.2 0.0 . 1 . . . . . 23 ALA CB . 27600 1 27 . 1 1 27 27 PRO CA C 13 61.1 0.5 . 1 . . . . . 27 PRO CA . 27600 1 28 . 1 1 27 27 PRO CB C 13 30.9 0.5 . 1 . . . . . 27 PRO CB . 27600 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27600 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 SQ/DQ (Inadequate type)' . . . 27600 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 7 7 PRO CA C 13 64.3 0.5 . 9 . . . . . 7 PRO CA . 27600 2 2 . 1 1 7 7 PRO CB C 13 29.6 0.5 . 9 . . . . . 7 PRO CB . 27600 2 3 . 1 1 8 8 GLU CA C 13 54.7 0.5 . 9 . . . . . 8 GLU CA . 27600 2 4 . 1 1 14 14 GLN CA C 13 54.1 0.5 . 9 . . . . . 14 GLN CA . 27600 2 stop_ save_