data_17180 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17180 _Entry.Title ; The influence of dietary habits and pathological conditions on the binding of theophylline to serum albumin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-10 _Entry.Accession_date 2010-09-10 _Entry.Last_release_date 2015-07-24 _Entry.Original_release_date 2015-07-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 B. Bojko . . . . 17180 2 A. Sulkowska . . . . 17180 3 M. Maciazek-Jurczyk . . . . 17180 4 J. Rownicka . . . . 17180 5 W. Sulkowski . W. . . 17180 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-07-24 . original BMRB . 17180 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17180 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19800191 _Citation.Full_citation . _Citation.Title ; The influence of dietary habits and pathological conditions on the binding of theophylline to serum albumin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pharmaceut. Biomed.' _Citation.Journal_name_full . _Citation.Journal_volume 52 _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 384 _Citation.Page_last 390 _Citation.Year 2010 _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 B. Bojko . . . . 17180 1 2 A. Sulkowska . . . . 17180 1 3 M. Maciazek-Jurczyk . . . . 17180 1 4 J. Rownicka . . . . 17180 1 5 W. Sulkowski . W. . . 17180 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17180 _Assembly.ID 1 _Assembly.Name 'HSA/TEP complex' _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 HSA 1 $HSA A . yes native no no . . . 17180 1 2 TEP 2 $entity_TEP B . yes native no no . . . 17180 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HSA _Entity.Sf_category entity _Entity.Sf_framecode HSA _Entity.Entry_ID 17180 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HSA _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 ; MKWVTFISLLFLFSSAYSRG VFRRDAHKSEVAHRFKDLGE ENFKALVLIAFAQYLQQCPF EDHVKLVNEVTEFAKTCVAD ESAENCDKSLHTLFGDKLCT VATLRETYGEMADCCAKQEP ERNECFLQHKDDNPNLPRLV RPEVDVMCTAFHDNEETFLK KYLYEIARRHPYFYAPELLF FAKRYKAAFTECCQAADKAA CLLPKLDELRDEGKASSAKQ RLKCASLQKFGERAFKAWAV ARLSQRFPKAEFAEVSKLVT DLTKVHTECCHGDLLECADD RADLAKYICENQDSISSKLK ECCEKPLLEKSHCIAEVEND EMPADLPSLAADFVESKDVC KNYAEAKDVFLGMFLYEYAR RHPDYSVVLLLRLAKTYETT LEKCCAAADPHECYAKVFDE FKPLVEEPQNLIKQNCELFE QLGEYKFQNALLVRYTKKVP QVSTPTLVEVSRNLGKVGSK CCKHPEAKRMPCAEDYLSVV LNQLCVLHEKTPVSDRVTKC CTESLVNRRPCFSALEVDET YVPKEFNAETFTFHADICTL SEKERQIKKQTALVELVKHK PKATKEQLKAVMDDFAAFVE KCCKADDKETCFAEEGKKLV AASQAALGL ; _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 609 _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_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 GB AAA98797 . . . . . . . . . . . . . . . . 17180 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 . MET . 17180 1 2 . LYS . 17180 1 3 . TRP . 17180 1 4 . VAL . 17180 1 5 . THR . 17180 1 6 . PHE . 17180 1 7 . ILE . 17180 1 8 . SER . 17180 1 9 . LEU . 17180 1 10 . LEU . 17180 1 11 . PHE . 17180 1 12 . LEU . 17180 1 13 . PHE . 17180 1 14 . SER . 17180 1 15 . SER . 17180 1 16 . ALA . 17180 1 17 . TYR . 17180 1 18 . SER . 17180 1 19 . ARG . 17180 1 20 . GLY . 17180 1 21 . VAL . 17180 1 22 . PHE . 17180 1 23 . ARG . 17180 1 24 . ARG . 17180 1 25 . ASP . 17180 1 26 . ALA . 17180 1 27 . HIS . 17180 1 28 . LYS . 17180 1 29 . SER . 17180 1 30 . GLU . 17180 1 31 . VAL . 17180 1 32 . ALA . 17180 1 33 . HIS . 17180 1 34 . ARG . 17180 1 35 . PHE . 17180 1 36 . LYS . 17180 1 37 . ASP . 17180 1 38 . LEU . 17180 1 39 . GLY . 17180 1 40 . GLU . 17180 1 41 . GLU . 17180 1 42 . ASN . 17180 1 43 . PHE . 17180 1 44 . LYS . 17180 1 45 . ALA . 17180 1 46 . LEU . 17180 1 47 . VAL . 17180 1 48 . LEU . 17180 1 49 . ILE . 17180 1 50 . ALA . 17180 1 51 . PHE . 17180 1 52 . ALA . 17180 1 53 . GLN . 17180 1 54 . TYR . 17180 1 55 . LEU . 17180 1 56 . GLN . 17180 1 57 . GLN . 17180 1 58 . CYS . 17180 1 59 . PRO . 17180 1 60 . PHE . 17180 1 61 . GLU . 17180 1 62 . ASP . 17180 1 63 . HIS . 17180 1 64 . VAL . 17180 1 65 . LYS . 17180 1 66 . LEU . 17180 1 67 . VAL . 17180 1 68 . ASN . 17180 1 69 . GLU . 17180 1 70 . VAL . 17180 1 71 . THR . 17180 1 72 . GLU . 17180 1 73 . PHE . 17180 1 74 . ALA . 17180 1 75 . LYS . 17180 1 76 . THR . 17180 1 77 . CYS . 17180 1 78 . VAL . 17180 1 79 . ALA . 17180 1 80 . ASP . 17180 1 81 . GLU . 17180 1 82 . SER . 17180 1 83 . ALA . 17180 1 84 . GLU . 17180 1 85 . ASN . 17180 1 86 . CYS . 17180 1 87 . ASP . 17180 1 88 . LYS . 17180 1 89 . SER . 17180 1 90 . LEU . 17180 1 91 . HIS . 17180 1 92 . THR . 17180 1 93 . LEU . 17180 1 94 . PHE . 17180 1 95 . GLY . 17180 1 96 . ASP . 17180 1 97 . LYS . 17180 1 98 . LEU . 17180 1 99 . CYS . 17180 1 100 . THR . 17180 1 101 . VAL . 17180 1 102 . ALA . 17180 1 103 . THR . 17180 1 104 . LEU . 17180 1 105 . ARG . 17180 1 106 . GLU . 17180 1 107 . THR . 17180 1 108 . TYR . 17180 1 109 . GLY . 17180 1 110 . GLU . 17180 1 111 . MET . 17180 1 112 . ALA . 17180 1 113 . ASP . 17180 1 114 . CYS . 17180 1 115 . CYS . 17180 1 116 . ALA . 17180 1 117 . LYS . 17180 1 118 . GLN . 17180 1 119 . GLU . 17180 1 120 . PRO . 17180 1 121 . GLU . 17180 1 122 . ARG . 17180 1 123 . ASN . 17180 1 124 . GLU . 17180 1 125 . CYS . 17180 1 126 . PHE . 17180 1 127 . LEU . 17180 1 128 . GLN . 17180 1 129 . HIS . 17180 1 130 . LYS . 17180 1 131 . ASP . 17180 1 132 . ASP . 17180 1 133 . ASN . 17180 1 134 . PRO . 17180 1 135 . ASN . 17180 1 136 . LEU . 17180 1 137 . PRO . 17180 1 138 . ARG . 17180 1 139 . LEU . 17180 1 140 . VAL . 17180 1 141 . ARG . 17180 1 142 . PRO . 17180 1 143 . GLU . 17180 1 144 . VAL . 17180 1 145 . ASP . 17180 1 146 . VAL . 17180 1 147 . MET . 17180 1 148 . CYS . 17180 1 149 . THR . 17180 1 150 . ALA . 17180 1 151 . PHE . 17180 1 152 . HIS . 17180 1 153 . ASP . 17180 1 154 . ASN . 17180 1 155 . GLU . 17180 1 156 . GLU . 17180 1 157 . THR . 17180 1 158 . PHE . 17180 1 159 . LEU . 17180 1 160 . LYS . 17180 1 161 . LYS . 17180 1 162 . TYR . 17180 1 163 . LEU . 17180 1 164 . TYR . 17180 1 165 . GLU . 17180 1 166 . ILE . 17180 1 167 . ALA . 17180 1 168 . ARG . 17180 1 169 . ARG . 17180 1 170 . HIS . 17180 1 171 . PRO . 17180 1 172 . TYR . 17180 1 173 . PHE . 17180 1 174 . TYR . 17180 1 175 . ALA . 17180 1 176 . PRO . 17180 1 177 . GLU . 17180 1 178 . LEU . 17180 1 179 . LEU . 17180 1 180 . PHE . 17180 1 181 . PHE . 17180 1 182 . ALA . 17180 1 183 . LYS . 17180 1 184 . ARG . 17180 1 185 . TYR . 17180 1 186 . LYS . 17180 1 187 . ALA . 17180 1 188 . ALA . 17180 1 189 . PHE . 17180 1 190 . THR . 17180 1 191 . GLU . 17180 1 192 . CYS . 17180 1 193 . CYS . 17180 1 194 . GLN . 17180 1 195 . ALA . 17180 1 196 . ALA . 17180 1 197 . ASP . 17180 1 198 . LYS . 17180 1 199 . ALA . 17180 1 200 . ALA . 17180 1 201 . CYS . 17180 1 202 . LEU . 17180 1 203 . LEU . 17180 1 204 . PRO . 17180 1 205 . LYS . 17180 1 206 . LEU . 17180 1 207 . ASP . 17180 1 208 . GLU . 17180 1 209 . LEU . 17180 1 210 . ARG . 17180 1 211 . ASP . 17180 1 212 . GLU . 17180 1 213 . GLY . 17180 1 214 . LYS . 17180 1 215 . ALA . 17180 1 216 . SER . 17180 1 217 . SER . 17180 1 218 . ALA . 17180 1 219 . LYS . 17180 1 220 . GLN . 17180 1 221 . ARG . 17180 1 222 . LEU . 17180 1 223 . LYS . 17180 1 224 . CYS . 17180 1 225 . ALA . 17180 1 226 . SER . 17180 1 227 . LEU . 17180 1 228 . GLN . 17180 1 229 . LYS . 17180 1 230 . PHE . 17180 1 231 . GLY . 17180 1 232 . GLU . 17180 1 233 . ARG . 17180 1 234 . ALA . 17180 1 235 . PHE . 17180 1 236 . LYS . 17180 1 237 . ALA . 17180 1 238 . TRP . 17180 1 239 . ALA . 17180 1 240 . VAL . 17180 1 241 . ALA . 17180 1 242 . ARG . 17180 1 243 . LEU . 17180 1 244 . SER . 17180 1 245 . GLN . 17180 1 246 . ARG . 17180 1 247 . PHE . 17180 1 248 . PRO . 17180 1 249 . LYS . 17180 1 250 . ALA . 17180 1 251 . GLU . 17180 1 252 . PHE . 17180 1 253 . ALA . 17180 1 254 . GLU . 17180 1 255 . VAL . 17180 1 256 . SER . 17180 1 257 . LYS . 17180 1 258 . LEU . 17180 1 259 . VAL . 17180 1 260 . THR . 17180 1 261 . ASP . 17180 1 262 . LEU . 17180 1 263 . THR . 17180 1 264 . LYS . 17180 1 265 . VAL . 17180 1 266 . HIS . 17180 1 267 . THR . 17180 1 268 . GLU . 17180 1 269 . CYS . 17180 1 270 . CYS . 17180 1 271 . HIS . 17180 1 272 . GLY . 17180 1 273 . ASP . 17180 1 274 . LEU . 17180 1 275 . LEU . 17180 1 276 . GLU . 17180 1 277 . CYS . 17180 1 278 . ALA . 17180 1 279 . ASP . 17180 1 280 . ASP . 17180 1 281 . ARG . 17180 1 282 . ALA . 17180 1 283 . ASP . 17180 1 284 . LEU . 17180 1 285 . ALA . 17180 1 286 . LYS . 17180 1 287 . TYR . 17180 1 288 . ILE . 17180 1 289 . CYS . 17180 1 290 . GLU . 17180 1 291 . ASN . 17180 1 292 . GLN . 17180 1 293 . ASP . 17180 1 294 . SER . 17180 1 295 . ILE . 17180 1 296 . SER . 17180 1 297 . SER . 17180 1 298 . LYS . 17180 1 299 . LEU . 17180 1 300 . LYS . 17180 1 301 . GLU . 17180 1 302 . CYS . 17180 1 303 . CYS . 17180 1 304 . GLU . 17180 1 305 . LYS . 17180 1 306 . PRO . 17180 1 307 . LEU . 17180 1 308 . LEU . 17180 1 309 . GLU . 17180 1 310 . LYS . 17180 1 311 . SER . 17180 1 312 . HIS . 17180 1 313 . CYS . 17180 1 314 . ILE . 17180 1 315 . ALA . 17180 1 316 . GLU . 17180 1 317 . VAL . 17180 1 318 . GLU . 17180 1 319 . ASN . 17180 1 320 . ASP . 17180 1 321 . GLU . 17180 1 322 . MET . 17180 1 323 . PRO . 17180 1 324 . ALA . 17180 1 325 . ASP . 17180 1 326 . LEU . 17180 1 327 . PRO . 17180 1 328 . SER . 17180 1 329 . LEU . 17180 1 330 . ALA . 17180 1 331 . ALA . 17180 1 332 . ASP . 17180 1 333 . PHE . 17180 1 334 . VAL . 17180 1 335 . GLU . 17180 1 336 . SER . 17180 1 337 . LYS . 17180 1 338 . ASP . 17180 1 339 . VAL . 17180 1 340 . CYS . 17180 1 341 . LYS . 17180 1 342 . ASN . 17180 1 343 . TYR . 17180 1 344 . ALA . 17180 1 345 . GLU . 17180 1 346 . ALA . 17180 1 347 . LYS . 17180 1 348 . ASP . 17180 1 349 . VAL . 17180 1 350 . PHE . 17180 1 351 . LEU . 17180 1 352 . GLY . 17180 1 353 . MET . 17180 1 354 . PHE . 17180 1 355 . LEU . 17180 1 356 . TYR . 17180 1 357 . GLU . 17180 1 358 . TYR . 17180 1 359 . ALA . 17180 1 360 . ARG . 17180 1 361 . ARG . 17180 1 362 . HIS . 17180 1 363 . PRO . 17180 1 364 . ASP . 17180 1 365 . TYR . 17180 1 366 . SER . 17180 1 367 . VAL . 17180 1 368 . VAL . 17180 1 369 . LEU . 17180 1 370 . LEU . 17180 1 371 . LEU . 17180 1 372 . ARG . 17180 1 373 . LEU . 17180 1 374 . ALA . 17180 1 375 . LYS . 17180 1 376 . THR . 17180 1 377 . TYR . 17180 1 378 . GLU . 17180 1 379 . THR . 17180 1 380 . THR . 17180 1 381 . LEU . 17180 1 382 . GLU . 17180 1 383 . LYS . 17180 1 384 . CYS . 17180 1 385 . CYS . 17180 1 386 . ALA . 17180 1 387 . ALA . 17180 1 388 . ALA . 17180 1 389 . ASP . 17180 1 390 . PRO . 17180 1 391 . HIS . 17180 1 392 . GLU . 17180 1 393 . CYS . 17180 1 394 . TYR . 17180 1 395 . ALA . 17180 1 396 . LYS . 17180 1 397 . VAL . 17180 1 398 . PHE . 17180 1 399 . ASP . 17180 1 400 . GLU . 17180 1 401 . PHE . 17180 1 402 . LYS . 17180 1 403 . PRO . 17180 1 404 . LEU . 17180 1 405 . VAL . 17180 1 406 . GLU . 17180 1 407 . GLU . 17180 1 408 . PRO . 17180 1 409 . GLN . 17180 1 410 . ASN . 17180 1 411 . LEU . 17180 1 412 . ILE . 17180 1 413 . LYS . 17180 1 414 . GLN . 17180 1 415 . ASN . 17180 1 416 . CYS . 17180 1 417 . GLU . 17180 1 418 . LEU . 17180 1 419 . PHE . 17180 1 420 . GLU . 17180 1 421 . GLN . 17180 1 422 . LEU . 17180 1 423 . GLY . 17180 1 424 . GLU . 17180 1 425 . TYR . 17180 1 426 . LYS . 17180 1 427 . PHE . 17180 1 428 . GLN . 17180 1 429 . ASN . 17180 1 430 . ALA . 17180 1 431 . LEU . 17180 1 432 . LEU . 17180 1 433 . VAL . 17180 1 434 . ARG . 17180 1 435 . TYR . 17180 1 436 . THR . 17180 1 437 . LYS . 17180 1 438 . LYS . 17180 1 439 . VAL . 17180 1 440 . PRO . 17180 1 441 . GLN . 17180 1 442 . VAL . 17180 1 443 . SER . 17180 1 444 . THR . 17180 1 445 . PRO . 17180 1 446 . THR . 17180 1 447 . LEU . 17180 1 448 . VAL . 17180 1 449 . GLU . 17180 1 450 . VAL . 17180 1 451 . SER . 17180 1 452 . ARG . 17180 1 453 . ASN . 17180 1 454 . LEU . 17180 1 455 . GLY . 17180 1 456 . LYS . 17180 1 457 . VAL . 17180 1 458 . GLY . 17180 1 459 . SER . 17180 1 460 . LYS . 17180 1 461 . CYS . 17180 1 462 . CYS . 17180 1 463 . LYS . 17180 1 464 . HIS . 17180 1 465 . PRO . 17180 1 466 . GLU . 17180 1 467 . ALA . 17180 1 468 . LYS . 17180 1 469 . ARG . 17180 1 470 . MET . 17180 1 471 . PRO . 17180 1 472 . CYS . 17180 1 473 . ALA . 17180 1 474 . GLU . 17180 1 475 . ASP . 17180 1 476 . TYR . 17180 1 477 . LEU . 17180 1 478 . SER . 17180 1 479 . VAL . 17180 1 480 . VAL . 17180 1 481 . LEU . 17180 1 482 . ASN . 17180 1 483 . GLN . 17180 1 484 . LEU . 17180 1 485 . CYS . 17180 1 486 . VAL . 17180 1 487 . LEU . 17180 1 488 . HIS . 17180 1 489 . GLU . 17180 1 490 . LYS . 17180 1 491 . THR . 17180 1 492 . PRO . 17180 1 493 . VAL . 17180 1 494 . SER . 17180 1 495 . ASP . 17180 1 496 . ARG . 17180 1 497 . VAL . 17180 1 498 . THR . 17180 1 499 . LYS . 17180 1 500 . CYS . 17180 1 501 . CYS . 17180 1 502 . THR . 17180 1 503 . GLU . 17180 1 504 . SER . 17180 1 505 . LEU . 17180 1 506 . VAL . 17180 1 507 . ASN . 17180 1 508 . ARG . 17180 1 509 . ARG . 17180 1 510 . PRO . 17180 1 511 . CYS . 17180 1 512 . PHE . 17180 1 513 . SER . 17180 1 514 . ALA . 17180 1 515 . LEU . 17180 1 516 . GLU . 17180 1 517 . VAL . 17180 1 518 . ASP . 17180 1 519 . GLU . 17180 1 520 . THR . 17180 1 521 . TYR . 17180 1 522 . VAL . 17180 1 523 . PRO . 17180 1 524 . LYS . 17180 1 525 . GLU . 17180 1 526 . PHE . 17180 1 527 . ASN . 17180 1 528 . ALA . 17180 1 529 . GLU . 17180 1 530 . THR . 17180 1 531 . PHE . 17180 1 532 . THR . 17180 1 533 . PHE . 17180 1 534 . HIS . 17180 1 535 . ALA . 17180 1 536 . ASP . 17180 1 537 . ILE . 17180 1 538 . CYS . 17180 1 539 . THR . 17180 1 540 . LEU . 17180 1 541 . SER . 17180 1 542 . GLU . 17180 1 543 . LYS . 17180 1 544 . GLU . 17180 1 545 . ARG . 17180 1 546 . GLN . 17180 1 547 . ILE . 17180 1 548 . LYS . 17180 1 549 . LYS . 17180 1 550 . GLN . 17180 1 551 . THR . 17180 1 552 . ALA . 17180 1 553 . LEU . 17180 1 554 . VAL . 17180 1 555 . GLU . 17180 1 556 . LEU . 17180 1 557 . VAL . 17180 1 558 . LYS . 17180 1 559 . HIS . 17180 1 560 . LYS . 17180 1 561 . PRO . 17180 1 562 . LYS . 17180 1 563 . ALA . 17180 1 564 . THR . 17180 1 565 . LYS . 17180 1 566 . GLU . 17180 1 567 . GLN . 17180 1 568 . LEU . 17180 1 569 . LYS . 17180 1 570 . ALA . 17180 1 571 . VAL . 17180 1 572 . MET . 17180 1 573 . ASP . 17180 1 574 . ASP . 17180 1 575 . PHE . 17180 1 576 . ALA . 17180 1 577 . ALA . 17180 1 578 . PHE . 17180 1 579 . VAL . 17180 1 580 . GLU . 17180 1 581 . LYS . 17180 1 582 . CYS . 17180 1 583 . CYS . 17180 1 584 . LYS . 17180 1 585 . ALA . 17180 1 586 . ASP . 17180 1 587 . ASP . 17180 1 588 . LYS . 17180 1 589 . GLU . 17180 1 590 . THR . 17180 1 591 . CYS . 17180 1 592 . PHE . 17180 1 593 . ALA . 17180 1 594 . GLU . 17180 1 595 . GLU . 17180 1 596 . GLY . 17180 1 597 . LYS . 17180 1 598 . LYS . 17180 1 599 . LEU . 17180 1 600 . VAL . 17180 1 601 . ALA . 17180 1 602 . ALA . 17180 1 603 . SER . 17180 1 604 . GLN . 17180 1 605 . ALA . 17180 1 606 . ALA . 17180 1 607 . LEU . 17180 1 608 . GLY . 17180 1 609 . LEU . 17180 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 17180 1 . LYS 2 2 17180 1 . TRP 3 3 17180 1 . VAL 4 4 17180 1 . THR 5 5 17180 1 . PHE 6 6 17180 1 . ILE 7 7 17180 1 . SER 8 8 17180 1 . LEU 9 9 17180 1 . LEU 10 10 17180 1 . PHE 11 11 17180 1 . LEU 12 12 17180 1 . PHE 13 13 17180 1 . SER 14 14 17180 1 . SER 15 15 17180 1 . ALA 16 16 17180 1 . TYR 17 17 17180 1 . SER 18 18 17180 1 . ARG 19 19 17180 1 . GLY 20 20 17180 1 . VAL 21 21 17180 1 . PHE 22 22 17180 1 . ARG 23 23 17180 1 . ARG 24 24 17180 1 . ASP 25 25 17180 1 . ALA 26 26 17180 1 . HIS 27 27 17180 1 . LYS 28 28 17180 1 . SER 29 29 17180 1 . GLU 30 30 17180 1 . VAL 31 31 17180 1 . ALA 32 32 17180 1 . HIS 33 33 17180 1 . ARG 34 34 17180 1 . PHE 35 35 17180 1 . LYS 36 36 17180 1 . ASP 37 37 17180 1 . LEU 38 38 17180 1 . GLY 39 39 17180 1 . GLU 40 40 17180 1 . GLU 41 41 17180 1 . ASN 42 42 17180 1 . PHE 43 43 17180 1 . LYS 44 44 17180 1 . ALA 45 45 17180 1 . LEU 46 46 17180 1 . VAL 47 47 17180 1 . LEU 48 48 17180 1 . ILE 49 49 17180 1 . ALA 50 50 17180 1 . PHE 51 51 17180 1 . ALA 52 52 17180 1 . GLN 53 53 17180 1 . TYR 54 54 17180 1 . LEU 55 55 17180 1 . GLN 56 56 17180 1 . GLN 57 57 17180 1 . CYS 58 58 17180 1 . PRO 59 59 17180 1 . PHE 60 60 17180 1 . GLU 61 61 17180 1 . ASP 62 62 17180 1 . HIS 63 63 17180 1 . VAL 64 64 17180 1 . LYS 65 65 17180 1 . LEU 66 66 17180 1 . VAL 67 67 17180 1 . ASN 68 68 17180 1 . GLU 69 69 17180 1 . VAL 70 70 17180 1 . THR 71 71 17180 1 . GLU 72 72 17180 1 . PHE 73 73 17180 1 . ALA 74 74 17180 1 . LYS 75 75 17180 1 . THR 76 76 17180 1 . CYS 77 77 17180 1 . VAL 78 78 17180 1 . ALA 79 79 17180 1 . ASP 80 80 17180 1 . GLU 81 81 17180 1 . SER 82 82 17180 1 . ALA 83 83 17180 1 . GLU 84 84 17180 1 . ASN 85 85 17180 1 . CYS 86 86 17180 1 . ASP 87 87 17180 1 . LYS 88 88 17180 1 . SER 89 89 17180 1 . LEU 90 90 17180 1 . HIS 91 91 17180 1 . THR 92 92 17180 1 . LEU 93 93 17180 1 . PHE 94 94 17180 1 . GLY 95 95 17180 1 . ASP 96 96 17180 1 . LYS 97 97 17180 1 . LEU 98 98 17180 1 . CYS 99 99 17180 1 . THR 100 100 17180 1 . VAL 101 101 17180 1 . ALA 102 102 17180 1 . THR 103 103 17180 1 . LEU 104 104 17180 1 . ARG 105 105 17180 1 . GLU 106 106 17180 1 . THR 107 107 17180 1 . TYR 108 108 17180 1 . GLY 109 109 17180 1 . GLU 110 110 17180 1 . MET 111 111 17180 1 . ALA 112 112 17180 1 . ASP 113 113 17180 1 . CYS 114 114 17180 1 . CYS 115 115 17180 1 . ALA 116 116 17180 1 . LYS 117 117 17180 1 . GLN 118 118 17180 1 . GLU 119 119 17180 1 . PRO 120 120 17180 1 . GLU 121 121 17180 1 . ARG 122 122 17180 1 . ASN 123 123 17180 1 . GLU 124 124 17180 1 . CYS 125 125 17180 1 . PHE 126 126 17180 1 . LEU 127 127 17180 1 . GLN 128 128 17180 1 . HIS 129 129 17180 1 . LYS 130 130 17180 1 . ASP 131 131 17180 1 . ASP 132 132 17180 1 . ASN 133 133 17180 1 . PRO 134 134 17180 1 . ASN 135 135 17180 1 . LEU 136 136 17180 1 . PRO 137 137 17180 1 . ARG 138 138 17180 1 . LEU 139 139 17180 1 . VAL 140 140 17180 1 . ARG 141 141 17180 1 . PRO 142 142 17180 1 . GLU 143 143 17180 1 . VAL 144 144 17180 1 . ASP 145 145 17180 1 . VAL 146 146 17180 1 . MET 147 147 17180 1 . CYS 148 148 17180 1 . THR 149 149 17180 1 . ALA 150 150 17180 1 . PHE 151 151 17180 1 . HIS 152 152 17180 1 . ASP 153 153 17180 1 . ASN 154 154 17180 1 . GLU 155 155 17180 1 . GLU 156 156 17180 1 . THR 157 157 17180 1 . PHE 158 158 17180 1 . LEU 159 159 17180 1 . LYS 160 160 17180 1 . LYS 161 161 17180 1 . TYR 162 162 17180 1 . LEU 163 163 17180 1 . TYR 164 164 17180 1 . GLU 165 165 17180 1 . ILE 166 166 17180 1 . ALA 167 167 17180 1 . ARG 168 168 17180 1 . ARG 169 169 17180 1 . HIS 170 170 17180 1 . PRO 171 171 17180 1 . TYR 172 172 17180 1 . PHE 173 173 17180 1 . TYR 174 174 17180 1 . ALA 175 175 17180 1 . PRO 176 176 17180 1 . GLU 177 177 17180 1 . LEU 178 178 17180 1 . LEU 179 179 17180 1 . PHE 180 180 17180 1 . PHE 181 181 17180 1 . ALA 182 182 17180 1 . LYS 183 183 17180 1 . ARG 184 184 17180 1 . TYR 185 185 17180 1 . LYS 186 186 17180 1 . ALA 187 187 17180 1 . ALA 188 188 17180 1 . PHE 189 189 17180 1 . THR 190 190 17180 1 . GLU 191 191 17180 1 . CYS 192 192 17180 1 . CYS 193 193 17180 1 . GLN 194 194 17180 1 . ALA 195 195 17180 1 . ALA 196 196 17180 1 . ASP 197 197 17180 1 . LYS 198 198 17180 1 . ALA 199 199 17180 1 . ALA 200 200 17180 1 . CYS 201 201 17180 1 . LEU 202 202 17180 1 . LEU 203 203 17180 1 . PRO 204 204 17180 1 . LYS 205 205 17180 1 . LEU 206 206 17180 1 . ASP 207 207 17180 1 . GLU 208 208 17180 1 . LEU 209 209 17180 1 . ARG 210 210 17180 1 . ASP 211 211 17180 1 . GLU 212 212 17180 1 . GLY 213 213 17180 1 . LYS 214 214 17180 1 . ALA 215 215 17180 1 . SER 216 216 17180 1 . SER 217 217 17180 1 . ALA 218 218 17180 1 . LYS 219 219 17180 1 . GLN 220 220 17180 1 . ARG 221 221 17180 1 . LEU 222 222 17180 1 . LYS 223 223 17180 1 . CYS 224 224 17180 1 . ALA 225 225 17180 1 . SER 226 226 17180 1 . LEU 227 227 17180 1 . GLN 228 228 17180 1 . LYS 229 229 17180 1 . PHE 230 230 17180 1 . GLY 231 231 17180 1 . GLU 232 232 17180 1 . ARG 233 233 17180 1 . ALA 234 234 17180 1 . PHE 235 235 17180 1 . LYS 236 236 17180 1 . ALA 237 237 17180 1 . TRP 238 238 17180 1 . ALA 239 239 17180 1 . VAL 240 240 17180 1 . ALA 241 241 17180 1 . ARG 242 242 17180 1 . LEU 243 243 17180 1 . SER 244 244 17180 1 . GLN 245 245 17180 1 . ARG 246 246 17180 1 . PHE 247 247 17180 1 . PRO 248 248 17180 1 . LYS 249 249 17180 1 . ALA 250 250 17180 1 . GLU 251 251 17180 1 . PHE 252 252 17180 1 . ALA 253 253 17180 1 . GLU 254 254 17180 1 . VAL 255 255 17180 1 . SER 256 256 17180 1 . LYS 257 257 17180 1 . LEU 258 258 17180 1 . VAL 259 259 17180 1 . THR 260 260 17180 1 . ASP 261 261 17180 1 . LEU 262 262 17180 1 . THR 263 263 17180 1 . LYS 264 264 17180 1 . VAL 265 265 17180 1 . HIS 266 266 17180 1 . THR 267 267 17180 1 . GLU 268 268 17180 1 . CYS 269 269 17180 1 . CYS 270 270 17180 1 . HIS 271 271 17180 1 . GLY 272 272 17180 1 . ASP 273 273 17180 1 . LEU 274 274 17180 1 . LEU 275 275 17180 1 . GLU 276 276 17180 1 . CYS 277 277 17180 1 . ALA 278 278 17180 1 . ASP 279 279 17180 1 . ASP 280 280 17180 1 . ARG 281 281 17180 1 . ALA 282 282 17180 1 . ASP 283 283 17180 1 . LEU 284 284 17180 1 . ALA 285 285 17180 1 . LYS 286 286 17180 1 . TYR 287 287 17180 1 . ILE 288 288 17180 1 . CYS 289 289 17180 1 . GLU 290 290 17180 1 . ASN 291 291 17180 1 . GLN 292 292 17180 1 . ASP 293 293 17180 1 . SER 294 294 17180 1 . ILE 295 295 17180 1 . SER 296 296 17180 1 . SER 297 297 17180 1 . LYS 298 298 17180 1 . LEU 299 299 17180 1 . LYS 300 300 17180 1 . GLU 301 301 17180 1 . CYS 302 302 17180 1 . CYS 303 303 17180 1 . GLU 304 304 17180 1 . LYS 305 305 17180 1 . PRO 306 306 17180 1 . LEU 307 307 17180 1 . LEU 308 308 17180 1 . GLU 309 309 17180 1 . LYS 310 310 17180 1 . SER 311 311 17180 1 . HIS 312 312 17180 1 . CYS 313 313 17180 1 . ILE 314 314 17180 1 . ALA 315 315 17180 1 . GLU 316 316 17180 1 . VAL 317 317 17180 1 . GLU 318 318 17180 1 . ASN 319 319 17180 1 . ASP 320 320 17180 1 . GLU 321 321 17180 1 . MET 322 322 17180 1 . PRO 323 323 17180 1 . ALA 324 324 17180 1 . ASP 325 325 17180 1 . LEU 326 326 17180 1 . PRO 327 327 17180 1 . SER 328 328 17180 1 . LEU 329 329 17180 1 . ALA 330 330 17180 1 . ALA 331 331 17180 1 . ASP 332 332 17180 1 . PHE 333 333 17180 1 . VAL 334 334 17180 1 . GLU 335 335 17180 1 . SER 336 336 17180 1 . LYS 337 337 17180 1 . ASP 338 338 17180 1 . VAL 339 339 17180 1 . CYS 340 340 17180 1 . LYS 341 341 17180 1 . ASN 342 342 17180 1 . TYR 343 343 17180 1 . ALA 344 344 17180 1 . GLU 345 345 17180 1 . ALA 346 346 17180 1 . LYS 347 347 17180 1 . ASP 348 348 17180 1 . VAL 349 349 17180 1 . PHE 350 350 17180 1 . LEU 351 351 17180 1 . GLY 352 352 17180 1 . MET 353 353 17180 1 . PHE 354 354 17180 1 . LEU 355 355 17180 1 . TYR 356 356 17180 1 . GLU 357 357 17180 1 . TYR 358 358 17180 1 . ALA 359 359 17180 1 . ARG 360 360 17180 1 . ARG 361 361 17180 1 . HIS 362 362 17180 1 . PRO 363 363 17180 1 . ASP 364 364 17180 1 . TYR 365 365 17180 1 . SER 366 366 17180 1 . VAL 367 367 17180 1 . VAL 368 368 17180 1 . LEU 369 369 17180 1 . LEU 370 370 17180 1 . LEU 371 371 17180 1 . ARG 372 372 17180 1 . LEU 373 373 17180 1 . ALA 374 374 17180 1 . LYS 375 375 17180 1 . THR 376 376 17180 1 . TYR 377 377 17180 1 . GLU 378 378 17180 1 . THR 379 379 17180 1 . THR 380 380 17180 1 . LEU 381 381 17180 1 . GLU 382 382 17180 1 . LYS 383 383 17180 1 . CYS 384 384 17180 1 . CYS 385 385 17180 1 . ALA 386 386 17180 1 . ALA 387 387 17180 1 . ALA 388 388 17180 1 . ASP 389 389 17180 1 . PRO 390 390 17180 1 . HIS 391 391 17180 1 . GLU 392 392 17180 1 . CYS 393 393 17180 1 . TYR 394 394 17180 1 . ALA 395 395 17180 1 . LYS 396 396 17180 1 . VAL 397 397 17180 1 . PHE 398 398 17180 1 . ASP 399 399 17180 1 . GLU 400 400 17180 1 . PHE 401 401 17180 1 . LYS 402 402 17180 1 . PRO 403 403 17180 1 . LEU 404 404 17180 1 . VAL 405 405 17180 1 . GLU 406 406 17180 1 . GLU 407 407 17180 1 . PRO 408 408 17180 1 . GLN 409 409 17180 1 . ASN 410 410 17180 1 . LEU 411 411 17180 1 . ILE 412 412 17180 1 . LYS 413 413 17180 1 . GLN 414 414 17180 1 . ASN 415 415 17180 1 . CYS 416 416 17180 1 . GLU 417 417 17180 1 . LEU 418 418 17180 1 . PHE 419 419 17180 1 . GLU 420 420 17180 1 . GLN 421 421 17180 1 . LEU 422 422 17180 1 . GLY 423 423 17180 1 . GLU 424 424 17180 1 . TYR 425 425 17180 1 . LYS 426 426 17180 1 . PHE 427 427 17180 1 . GLN 428 428 17180 1 . ASN 429 429 17180 1 . ALA 430 430 17180 1 . LEU 431 431 17180 1 . LEU 432 432 17180 1 . VAL 433 433 17180 1 . ARG 434 434 17180 1 . TYR 435 435 17180 1 . THR 436 436 17180 1 . LYS 437 437 17180 1 . LYS 438 438 17180 1 . VAL 439 439 17180 1 . PRO 440 440 17180 1 . GLN 441 441 17180 1 . VAL 442 442 17180 1 . SER 443 443 17180 1 . THR 444 444 17180 1 . PRO 445 445 17180 1 . THR 446 446 17180 1 . LEU 447 447 17180 1 . VAL 448 448 17180 1 . GLU 449 449 17180 1 . VAL 450 450 17180 1 . SER 451 451 17180 1 . ARG 452 452 17180 1 . ASN 453 453 17180 1 . LEU 454 454 17180 1 . GLY 455 455 17180 1 . LYS 456 456 17180 1 . VAL 457 457 17180 1 . GLY 458 458 17180 1 . SER 459 459 17180 1 . LYS 460 460 17180 1 . CYS 461 461 17180 1 . CYS 462 462 17180 1 . LYS 463 463 17180 1 . HIS 464 464 17180 1 . PRO 465 465 17180 1 . GLU 466 466 17180 1 . ALA 467 467 17180 1 . LYS 468 468 17180 1 . ARG 469 469 17180 1 . MET 470 470 17180 1 . PRO 471 471 17180 1 . CYS 472 472 17180 1 . ALA 473 473 17180 1 . GLU 474 474 17180 1 . ASP 475 475 17180 1 . TYR 476 476 17180 1 . LEU 477 477 17180 1 . SER 478 478 17180 1 . VAL 479 479 17180 1 . VAL 480 480 17180 1 . LEU 481 481 17180 1 . ASN 482 482 17180 1 . GLN 483 483 17180 1 . LEU 484 484 17180 1 . CYS 485 485 17180 1 . VAL 486 486 17180 1 . LEU 487 487 17180 1 . HIS 488 488 17180 1 . GLU 489 489 17180 1 . LYS 490 490 17180 1 . THR 491 491 17180 1 . PRO 492 492 17180 1 . VAL 493 493 17180 1 . SER 494 494 17180 1 . ASP 495 495 17180 1 . ARG 496 496 17180 1 . VAL 497 497 17180 1 . THR 498 498 17180 1 . LYS 499 499 17180 1 . CYS 500 500 17180 1 . CYS 501 501 17180 1 . THR 502 502 17180 1 . GLU 503 503 17180 1 . SER 504 504 17180 1 . LEU 505 505 17180 1 . VAL 506 506 17180 1 . ASN 507 507 17180 1 . ARG 508 508 17180 1 . ARG 509 509 17180 1 . PRO 510 510 17180 1 . CYS 511 511 17180 1 . PHE 512 512 17180 1 . SER 513 513 17180 1 . ALA 514 514 17180 1 . LEU 515 515 17180 1 . GLU 516 516 17180 1 . VAL 517 517 17180 1 . ASP 518 518 17180 1 . GLU 519 519 17180 1 . THR 520 520 17180 1 . TYR 521 521 17180 1 . VAL 522 522 17180 1 . PRO 523 523 17180 1 . LYS 524 524 17180 1 . GLU 525 525 17180 1 . PHE 526 526 17180 1 . ASN 527 527 17180 1 . ALA 528 528 17180 1 . GLU 529 529 17180 1 . THR 530 530 17180 1 . PHE 531 531 17180 1 . THR 532 532 17180 1 . PHE 533 533 17180 1 . HIS 534 534 17180 1 . ALA 535 535 17180 1 . ASP 536 536 17180 1 . ILE 537 537 17180 1 . CYS 538 538 17180 1 . THR 539 539 17180 1 . LEU 540 540 17180 1 . SER 541 541 17180 1 . GLU 542 542 17180 1 . LYS 543 543 17180 1 . GLU 544 544 17180 1 . ARG 545 545 17180 1 . GLN 546 546 17180 1 . ILE 547 547 17180 1 . LYS 548 548 17180 1 . LYS 549 549 17180 1 . GLN 550 550 17180 1 . THR 551 551 17180 1 . ALA 552 552 17180 1 . LEU 553 553 17180 1 . VAL 554 554 17180 1 . GLU 555 555 17180 1 . LEU 556 556 17180 1 . VAL 557 557 17180 1 . LYS 558 558 17180 1 . HIS 559 559 17180 1 . LYS 560 560 17180 1 . PRO 561 561 17180 1 . LYS 562 562 17180 1 . ALA 563 563 17180 1 . THR 564 564 17180 1 . LYS 565 565 17180 1 . GLU 566 566 17180 1 . GLN 567 567 17180 1 . LEU 568 568 17180 1 . LYS 569 569 17180 1 . ALA 570 570 17180 1 . VAL 571 571 17180 1 . MET 572 572 17180 1 . ASP 573 573 17180 1 . ASP 574 574 17180 1 . PHE 575 575 17180 1 . ALA 576 576 17180 1 . ALA 577 577 17180 1 . PHE 578 578 17180 1 . VAL 579 579 17180 1 . GLU 580 580 17180 1 . LYS 581 581 17180 1 . CYS 582 582 17180 1 . CYS 583 583 17180 1 . LYS 584 584 17180 1 . ALA 585 585 17180 1 . ASP 586 586 17180 1 . ASP 587 587 17180 1 . LYS 588 588 17180 1 . GLU 589 589 17180 1 . THR 590 590 17180 1 . CYS 591 591 17180 1 . PHE 592 592 17180 1 . ALA 593 593 17180 1 . GLU 594 594 17180 1 . GLU 595 595 17180 1 . GLY 596 596 17180 1 . LYS 597 597 17180 1 . LYS 598 598 17180 1 . LEU 599 599 17180 1 . VAL 600 600 17180 1 . ALA 601 601 17180 1 . ALA 602 602 17180 1 . SER 603 603 17180 1 . GLN 604 604 17180 1 . ALA 605 605 17180 1 . ALA 606 606 17180 1 . LEU 607 607 17180 1 . GLY 608 608 17180 1 . LEU 609 609 17180 1 stop_ save_ save_entity_TEP _Entity.Sf_category entity _Entity.Sf_framecode entity_TEP _Entity.Entry_ID 17180 _Entity.ID 2 _Entity.BMRB_code TEP _Entity.Name THEOPHYLLINE _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 TEP _Entity.Nonpolymer_comp_label $chem_comp_TEP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 180.164 _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 THEOPHYLLINE BMRB 17180 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID THEOPHYLLINE BMRB 17180 2 TEP 'Three letter code' 17180 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 TEP $chem_comp_TEP 17180 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 TEP C1 17180 2 2 1 TEP C2 17180 2 3 1 TEP C3 17180 2 4 1 TEP C4 17180 2 5 1 TEP C5 17180 2 6 1 TEP C6 17180 2 7 1 TEP C8 17180 2 8 1 TEP H11 17180 2 9 1 TEP H12 17180 2 10 1 TEP H13 17180 2 11 1 TEP H31 17180 2 12 1 TEP H32 17180 2 13 1 TEP H33 17180 2 14 1 TEP H8 17180 2 15 1 TEP HN7 17180 2 16 1 TEP N1 17180 2 17 1 TEP N3 17180 2 18 1 TEP N7 17180 2 19 1 TEP N9 17180 2 20 1 TEP O2 17180 2 21 1 TEP O6 17180 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 17180 _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 $HSA . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 17180 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 17180 _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 $HSA . 'obtained from a vendor' . . . . . . . . . . . . . . . 'ICN Biomedicals, Inc.' 17180 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TEP _Chem_comp.Entry_ID 17180 _Chem_comp.ID TEP _Chem_comp.Provenance PDB _Chem_comp.Name THEOPHYLLINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code TEP _Chem_comp.PDB_code TEP _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 TEP _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) _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 'C7 H8 N4 O2' _Chem_comp.Formula_weight 180.164 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EHT _Chem_comp.Processing_site PDBJ _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 CN1C(=O)N(C)c2nc[nH]c2C1=O SMILES CACTVS 3.341 17180 TEP CN1C(=O)N(C)c2nc[nH]c2C1=O SMILES_CANONICAL CACTVS 3.341 17180 TEP CN1c2c([nH]cn2)C(=O)N(C1=O)C SMILES 'OpenEye OEToolkits' 1.5.0 17180 TEP CN1c2c([nH]cn2)C(=O)N(C1=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17180 TEP InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) InChI InChI 1.03 17180 TEP O=C2N(c1ncnc1C(=O)N2C)C SMILES ACDLabs 10.04 17180 TEP ZFXYFBGIUFBOJW-UHFFFAOYSA-N InChIKey InChI 1.03 17180 TEP 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 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione 'SYSTEMATIC NAME' ACDLabs 10.04 17180 TEP 1,3-dimethyl-7H-purine-2,6-dione 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17180 TEP 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 no no . . . . -4.880 . -7.237 . 9.725 . 1.282 -0.003 2.733 1 . 17180 TEP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -5.272 . -6.678 . 10.938 . 0.625 -0.002 1.423 2 . 17180 TEP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -5.445 . -7.515 . 12.010 . -0.717 -0.000 1.356 3 . 17180 TEP O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -5.242 . -8.714 . 11.809 . -1.362 0.000 2.387 4 . 17180 TEP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -5.828 . -7.108 . 13.263 . -1.366 0.000 0.177 5 . 17180 TEP C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -5.995 . -7.973 . 14.332 . -2.831 0.002 0.147 6 . 17180 TEP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -6.029 . -5.762 . 13.349 . -0.650 -0.000 -1.009 7 . 17180 TEP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -5.855 . -4.938 . 12.275 . 0.737 -0.002 -0.955 8 . 17180 TEP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -5.462 . -5.335 . 10.984 . 1.376 0.001 0.303 9 . 17180 TEP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -5.291 . -4.635 . 9.987 . 2.592 0.005 0.376 10 . 17180 TEP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -6.144 . -3.659 . 12.731 . 1.175 -0.002 -2.264 11 . 17180 TEP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -6.471 . -3.795 . 14.038 . 0.077 -0.000 -3.046 12 . 17180 TEP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -6.419 . -5.027 . 14.463 . -0.996 0.000 -2.299 13 . 17180 TEP H11 H11 H11 1H1 . H . . N 0 . . . 1 no no . . . . -4.319 . -6.504 . 9.148 . 0.984 -0.892 3.288 14 . 17180 TEP H12 H12 H12 2H1 . H . . N 0 . . . 1 no no . . . . -5.762 . -7.543 . 9.163 . 2.363 -0.004 2.597 15 . 17180 TEP H13 H13 H13 3H1 . H . . N 0 . . . 1 no no . . . . -4.248 . -8.107 . 9.908 . 0.987 0.887 3.288 16 . 17180 TEP H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . -5.027 . -8.375 . 14.628 . -3.214 0.002 1.168 17 . 17180 TEP H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . -6.653 . -8.791 . 14.038 . -3.182 0.892 -0.373 18 . 17180 TEP H33 H33 H33 3H3 . H . . N 0 . . . 1 no no . . . . -6.437 . -7.437 . 15.172 . -3.185 -0.887 -0.373 19 . 17180 TEP HN7 HN7 HN7 HN7 . H . . N 0 . . . 1 no no . . . . -6.111 . -2.825 . 12.166 . 2.097 -0.003 -2.564 20 . 17180 TEP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -6.746 . -2.954 . 14.674 . 0.084 -0.001 -4.126 21 . 17180 TEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 N1 no N 1 . 17180 TEP 2 . SING C1 H11 no N 2 . 17180 TEP 3 . SING C1 H12 no N 3 . 17180 TEP 4 . SING C1 H13 no N 4 . 17180 TEP 5 . SING N1 C2 yes N 5 . 17180 TEP 6 . SING N1 C6 yes N 6 . 17180 TEP 7 . DOUB C2 O2 no N 7 . 17180 TEP 8 . SING C2 N3 yes N 8 . 17180 TEP 9 . SING N3 C3 no N 9 . 17180 TEP 10 . SING N3 C4 yes N 10 . 17180 TEP 11 . SING C3 H31 no N 11 . 17180 TEP 12 . SING C3 H32 no N 12 . 17180 TEP 13 . SING C3 H33 no N 13 . 17180 TEP 14 . DOUB C4 C5 yes N 14 . 17180 TEP 15 . SING C4 N9 yes N 15 . 17180 TEP 16 . SING C5 C6 yes N 16 . 17180 TEP 17 . SING C5 N7 yes N 17 . 17180 TEP 18 . DOUB C6 O6 no N 18 . 17180 TEP 19 . SING N7 C8 yes N 19 . 17180 TEP 20 . SING N7 HN7 no N 20 . 17180 TEP 21 . DOUB C8 N9 yes N 21 . 17180 TEP 22 . SING C8 H8 no N 22 . 17180 TEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17180 _Sample.ID 1 _Sample.Type solution _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 'sodium phosphate buffer' 'natural abundance' . . . . . . 0.05 . . M . . . . 17180 1 2 TEP 'natural abundance' . . 2 $entity_TEP . . 0.002 . . M . . . . 17180 1 3 HSA 'natural abundance' . . 1 $HSA . . 0.00025 . . M . . . . 17180 1 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17180 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17180 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'total concentration was 0.01 M to obtain a molar ratio of [FA]/[HSA] 4:1; FAs were titrated into solution' _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 'sodium phosphate buffer' 'natural abundance' . . . . . . 0.05 . . M . . . . 17180 2 2 TEP 'natural abundance' . . 2 $entity_TEP . . 0.002 . . M . . . . 17180 2 3 HSA 'natural abundance' . . 1 $HSA . . 0.00025 . . M . . . . 17180 2 4 NaOD 'natural abundance' . . . . . . 0.01 . . M . . . . 17180 2 5 HCl 'natural abundance' . . . . . . 0.1 . . M . . . . 17180 2 6 FAphys 'natural abundance' . . . . . . . 0 2.40 mM . . . . 17180 2 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17180 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17180 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'total concentration was 0.01 M to obtain a molar ratio of [FA]/[HSA] 4:1; FAs were titrated into solution' _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 'sodium phosphate buffer' 'natural abundance' . . . . . . 0.05 . . M . . . . 17180 3 2 TEP 'natural abundance' . . 2 $entity_TEP . . 0.002 . . M . . . . 17180 3 3 HSA 'natural abundance' . . 1 $HSA . . 0.00025 . . M . . . . 17180 3 4 NaOD 'natural abundance' . . . . . . 0.01 . . M . . . . 17180 3 5 HCl 'natural abundance' . . . . . . 0.1 . . M . . . . 17180 3 6 FA4s 'natural abundance' . . . . . . . 0 2.40 mM . . . . 17180 3 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17180 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 17180 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'total concentration was 0.01 M to obtain a molar ratio of [FA]/[HSA] 4:1; FAs were titrated into solution' _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 'sodium phosphate buffer' 'natural abundance' . . . . . . 0.05 . . M . . . . 17180 4 2 TEP 'natural abundance' . . 2 $entity_TEP . . 0.002 . . M . . . . 17180 4 3 HSA 'natural abundance' . . 1 $HSA . . 0.00025 . . M . . . . 17180 4 4 NaOD 'natural abundance' . . . . . . 0.01 . . M . . . . 17180 4 5 HCl 'natural abundance' . . . . . . 0.1 . . M . . . . 17180 4 6 FA8s 'natural abundance' . . . . . . . 0 2.40 mM . . . . 17180 4 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17180 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 17180 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'total concentration was 0.01 M to obtain a molar ratio of [FA]/[HSA] 4:1; FAs were titrated into solution' _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 'sodium phosphate buffer' 'natural abundance' . . . . . . 0.05 . . M . . . . 17180 5 2 TEP 'natural abundance' . . 2 $entity_TEP . . 0.002 . . M . . . . 17180 5 3 HSA 'natural abundance' . . 1 $HSA . . 0.00025 . . M . . . . 17180 5 4 NaOD 'natural abundance' . . . . . . 0.01 . . M . . . . 17180 5 5 HCl 'natural abundance' . . . . . . 0.1 . . M . . . . 17180 5 6 FA4us 'natural abundance' . . . . . . . 0 2.40 mM . . . . 17180 5 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17180 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 17180 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'total concentration was 0.01 M to obtain a molar ratio of [FA]/[HSA] 4:1; FAs were titrated into solution' _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 'sodium phosphate buffer' 'natural abundance' . . . . . . 0.05 . . M . . . . 17180 6 2 TEP 'natural abundance' . . 2 $entity_TEP . . 0.002 . . M . . . . 17180 6 3 HSA 'natural abundance' . . 1 $HSA . . 0.00025 . . M . . . . 17180 6 4 NaOD 'natural abundance' . . . . . . 0.01 . . M . . . . 17180 6 5 HCl 'natural abundance' . . . . . . 0.1 . . M . . . . 17180 6 6 FA8us 'natural abundance' . . . . . . . 0 2.40 mM . . . . 17180 6 7 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17180 6 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 17180 _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 7.47 0.1 pH 17180 1 pressure 1 . atm 17180 1 temperature 310 . K 17180 1 stop_ save_ ############################ # Computer software used # ############################ save_ACDHNMR_Predictor _Software.Sf_category software _Software.Sf_framecode ACDHNMR_Predictor _Software.Entry_ID 17180 _Software.ID 1 _Software.Name ACDHNMR_Predictor _Software.Version 7.07 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '2009 Advanced Chemistry Development' . . 17180 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17180 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 17180 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 17180 _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 . 400 . . . 17180 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 17180 _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 '1H NMR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17180 1 2 '1H NMR' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17180 1 3 '1H NMR' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17180 1 4 '1H NMR' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17180 1 5 '1H NMR' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17180 1 6 '1H NMR' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17180 1 stop_ save_ ################## # Binding data # ################## save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 17180 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '1H NMR' 1 $sample_1 isotropic 17180 1 2 '1H NMR' 2 $sample_2 isotropic 17180 1 3 '1H NMR' 3 $sample_3 isotropic 17180 1 4 '1H NMR' 4 $sample_4 isotropic 17180 1 5 '1H NMR' 5 $sample_5 isotropic 17180 1 6 '1H NMR' 6 $sample_6 isotropic 17180 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $ACDHNMR_Predictor . . 17180 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 1 1 . 1 1 . . . . H 2 . . . . . 'chemical shifts' Ka1 0.040 . M-1 17180 1 2 1 1 . 1 1 . . . . H 13 . . . . . 'chemical shifts' Ka1 0.040 . M-1 17180 1 3 1 1 . 1 1 . . . . H 11 . . . . . 'chemical shifts' Ka1 0.037 . M-1 17180 1 4 1 1 . 1 1 . . . . H 2 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 5 1 1 . 1 1 . . . . H 13 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 6 1 1 . 1 1 . . . . H 11 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 7 2 1 . 1 1 . . . . H 2 . . . . . 'chemical shifts' Ka1 0.026 . M-1 17180 1 8 2 1 . 1 1 . . . . H 13 . . . . . 'chemical shifts' Ka1 0.020 . M-1 17180 1 9 2 1 . 1 1 . . . . H 11 . . . . . 'chemical shifts' Ka1 0.020 . M-1 17180 1 10 2 1 . 1 1 . . . . H 2 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 11 2 1 . 1 1 . . . . H 13 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 12 2 1 . 1 1 . . . . H 11 . . . . . 'chemical shifts' Ka2 0.006 . M-1 17180 1 13 3 1 . 1 1 . . . . H 2 . . . . . 'chemical shifts' Ka1 0.012 . M-1 17180 1 14 3 1 . 1 1 . . . . H 13 . . . . . 'chemical shifts' Ka1 0.011 . M-1 17180 1 15 3 1 . 1 1 . . . . H 11 . . . . . 'chemical shifts' Ka1 0.011 . M-1 17180 1 16 3 1 . 1 1 . . . . H 2 . . . . . 'chemical shifts' Ka2 0.004 . M-1 17180 1 17 3 1 . 1 1 . . . . H 13 . . . . . 'chemical shifts' Ka2 0.004 . M-1 17180 1 18 3 1 . 1 1 . . . . H 11 . . . . . 'chemical shifts' Ka2 0.004 . M-1 17180 1 19 4 1 . 1 1 . . . . H 2 . . . . . 'chemical shifts' Ka1 0.011 . M-1 17180 1 20 4 1 . 1 1 . . . . H 13 . . . . . 'chemical shifts' Ka1 0.010 . M-1 17180 1 21 4 1 . 1 1 . . . . H 11 . . . . . 'chemical shifts' Ka1 0.010 . M-1 17180 1 22 4 1 . 1 1 . . . . H 2 . . . . . 'chemical shifts' Ka2 0.003 . M-1 17180 1 23 4 1 . 1 1 . . . . H 13 . . . . . 'chemical shifts' Ka2 0.003 . M-1 17180 1 24 4 1 . 1 1 . . . . H 11 . . . . . 'chemical shifts' Ka2 0.003 . M-1 17180 1 25 5 1 . 1 1 . . . . H 2 . . . . . 'chemical shifts' Ka1 0.014 . M-1 17180 1 26 5 1 . 1 1 . . . . H 13 . . . . . 'chemical shifts' Ka1 0.014 . M-1 17180 1 27 5 1 . 1 1 . . . . H 11 . . . . . 'chemical shifts' Ka1 0.014 . M-1 17180 1 28 5 1 . 1 1 . . . . H 2 . . . . . 'chemical shifts' Ka2 0.003 . M-1 17180 1 29 5 1 . 1 1 . . . . H 13 . . . . . 'chemical shifts' Ka2 0.003 . M-1 17180 1 30 5 1 . 1 1 . . . . H 11 . . . . . 'chemical shifts' Ka2 0.003 . M-1 17180 1 31 6 1 . 1 1 . . . . H 2 . . . . . 'chemical shifts' Ka1 0.008 . M-1 17180 1 32 6 1 . 1 1 . . . . H 13 . . . . . 'chemical shifts' Ka1 0.008 . M-1 17180 1 33 6 1 . 1 1 . . . . H 11 . . . . . 'chemical shifts' Ka1 0.006 . M-1 17180 1 34 6 1 . 1 1 . . . . H 2 . . . . . 'chemical shifts' Ka2 0.004 . M-1 17180 1 35 6 1 . 1 1 . . . . H 13 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 36 6 1 . 1 1 . . . . H 11 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 37 1 1 . 1 1 . . . . H 15 . . . . . 'chemical shifts' Ka1 0.040 . M-1 17180 1 38 1 1 . 1 1 . . . . H 23 . . . . . 'chemical shifts' Ka1 0.040 . M-1 17180 1 39 1 1 . 1 1 . . . . H 25 . . . . . 'chemical shifts' Ka1 0.037 . M-1 17180 1 40 1 1 . 1 1 . . . . H 15 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 41 1 1 . 1 1 . . . . H 23 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 42 1 1 . 1 1 . . . . H 25 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 43 2 1 . 1 1 . . . . H 15 . . . . . 'chemical shifts' Ka1 0.026 . M-1 17180 1 44 2 1 . 1 1 . . . . H 23 . . . . . 'chemical shifts' Ka1 0.020 . M-1 17180 1 45 2 1 . 1 1 . . . . H 25 . . . . . 'chemical shifts' Ka1 0.020 . M-1 17180 1 46 2 1 . 1 1 . . . . H 15 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 47 2 1 . 1 1 . . . . H 23 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 48 2 1 . 1 1 . . . . H 25 . . . . . 'chemical shifts' Ka2 0.006 . M-1 17180 1 49 3 1 . 1 1 . . . . H 15 . . . . . 'chemical shifts' Ka1 0.012 . M-1 17180 1 50 3 1 . 1 1 . . . . H 23 . . . . . 'chemical shifts' Ka1 0.011 . M-1 17180 1 51 3 1 . 1 1 . . . . H 25 . . . . . 'chemical shifts' Ka1 0.011 . M-1 17180 1 52 3 1 . 1 1 . . . . H 15 . . . . . 'chemical shifts' Ka2 0.004 . M-1 17180 1 53 3 1 . 1 1 . . . . H 23 . . . . . 'chemical shifts' Ka2 0.004 . M-1 17180 1 54 3 1 . 1 1 . . . . H 25 . . . . . 'chemical shifts' Ka2 0.004 . M-1 17180 1 55 4 1 . 1 1 . . . . H 15 . . . . . 'chemical shifts' Ka1 0.011 . M-1 17180 1 56 4 1 . 1 1 . . . . H 23 . . . . . 'chemical shifts' Ka1 0.010 . M-1 17180 1 57 4 1 . 1 1 . . . . H 25 . . . . . 'chemical shifts' Ka1 0.010 . M-1 17180 1 58 4 1 . 1 1 . . . . H 15 . . . . . 'chemical shifts' Ka2 0.003 . M-1 17180 1 59 4 1 . 1 1 . . . . H 23 . . . . . 'chemical shifts' Ka2 0.003 . M-1 17180 1 60 4 1 . 1 1 . . . . H 25 . . . . . 'chemical shifts' Ka2 0.003 . M-1 17180 1 61 5 1 . 1 1 . . . . H 15 . . . . . 'chemical shifts' Ka1 0.014 . M-1 17180 1 62 5 1 . 1 1 . . . . H 23 . . . . . 'chemical shifts' Ka1 0.014 . M-1 17180 1 63 5 1 . 1 1 . . . . H 25 . . . . . 'chemical shifts' Ka1 0.014 . M-1 17180 1 64 5 1 . 1 1 . . . . H 15 . . . . . 'chemical shifts' Ka2 0.003 . M-1 17180 1 65 5 1 . 1 1 . . . . H 23 . . . . . 'chemical shifts' Ka2 0.003 . M-1 17180 1 66 5 1 . 1 1 . . . . H 25 . . . . . 'chemical shifts' Ka2 0.003 . M-1 17180 1 67 6 1 . 1 1 . . . . H 15 . . . . . 'chemical shifts' Ka1 0.008 . M-1 17180 1 68 6 1 . 1 1 . . . . H 23 . . . . . 'chemical shifts' Ka1 0.008 . M-1 17180 1 69 6 1 . 1 1 . . . . H 25 . . . . . 'chemical shifts' Ka1 0.006 . M-1 17180 1 70 6 1 . 1 1 . . . . H 15 . . . . . 'chemical shifts' Ka2 0.004 . M-1 17180 1 71 6 1 . 1 1 . . . . H 23 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 72 6 1 . 1 1 . . . . H 25 . . . . . 'chemical shifts' Ka2 0.005 . M-1 17180 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 HSA 1 $HSA 17180 1 1 1 2 TEP 2 $entity_TEP 17180 1 2 1 1 HSA 1 $HSA 17180 1 2 1 2 TEP 2 $entity_TEP 17180 1 3 1 1 HSA 1 $HSA 17180 1 3 1 2 TEP 2 $entity_TEP 17180 1 4 1 1 HSA 1 $HSA 17180 1 4 1 2 TEP 2 $entity_TEP 17180 1 5 1 1 HSA 1 $HSA 17180 1 5 1 2 TEP 2 $entity_TEP 17180 1 6 1 1 HSA 1 $HSA 17180 1 6 1 2 TEP 2 $entity_TEP 17180 1 7 1 1 HSA 1 $HSA 17180 1 7 1 2 TEP 2 $entity_TEP 17180 1 8 1 1 HSA 1 $HSA 17180 1 8 1 2 TEP 2 $entity_TEP 17180 1 9 1 1 HSA 1 $HSA 17180 1 9 1 2 TEP 2 $entity_TEP 17180 1 10 1 1 HSA 1 $HSA 17180 1 10 1 2 TEP 2 $entity_TEP 17180 1 11 1 1 HSA 1 $HSA 17180 1 11 1 2 TEP 2 $entity_TEP 17180 1 12 1 1 HSA 1 $HSA 17180 1 12 1 2 TEP 2 $entity_TEP 17180 1 13 1 1 HSA 1 $HSA 17180 1 13 1 2 TEP 2 $entity_TEP 17180 1 14 1 1 HSA 1 $HSA 17180 1 14 1 2 TEP 2 $entity_TEP 17180 1 15 1 1 HSA 1 $HSA 17180 1 15 1 2 TEP 2 $entity_TEP 17180 1 16 1 1 HSA 1 $HSA 17180 1 16 1 2 TEP 2 $entity_TEP 17180 1 17 1 1 HSA 1 $HSA 17180 1 17 1 2 TEP 2 $entity_TEP 17180 1 18 1 1 HSA 1 $HSA 17180 1 18 1 2 TEP 2 $entity_TEP 17180 1 19 1 1 HSA 1 $HSA 17180 1 19 1 2 TEP 2 $entity_TEP 17180 1 20 1 1 HSA 1 $HSA 17180 1 20 1 2 TEP 2 $entity_TEP 17180 1 21 1 1 HSA 1 $HSA 17180 1 21 1 2 TEP 2 $entity_TEP 17180 1 22 1 1 HSA 1 $HSA 17180 1 22 1 2 TEP 2 $entity_TEP 17180 1 23 1 1 HSA 1 $HSA 17180 1 23 1 2 TEP 2 $entity_TEP 17180 1 24 1 1 HSA 1 $HSA 17180 1 24 1 2 TEP 2 $entity_TEP 17180 1 25 1 1 HSA 1 $HSA 17180 1 25 1 2 TEP 2 $entity_TEP 17180 1 26 1 1 HSA 1 $HSA 17180 1 26 1 2 TEP 2 $entity_TEP 17180 1 27 1 1 HSA 1 $HSA 17180 1 27 1 2 TEP 2 $entity_TEP 17180 1 28 1 1 HSA 1 $HSA 17180 1 28 1 2 TEP 2 $entity_TEP 17180 1 29 1 1 HSA 1 $HSA 17180 1 29 1 2 TEP 2 $entity_TEP 17180 1 30 1 1 HSA 1 $HSA 17180 1 30 1 2 TEP 2 $entity_TEP 17180 1 31 1 1 HSA 1 $HSA 17180 1 31 1 2 TEP 2 $entity_TEP 17180 1 32 1 1 HSA 1 $HSA 17180 1 32 1 2 TEP 2 $entity_TEP 17180 1 33 1 1 HSA 1 $HSA 17180 1 33 1 2 TEP 2 $entity_TEP 17180 1 34 1 1 HSA 1 $HSA 17180 1 34 1 2 TEP 2 $entity_TEP 17180 1 35 1 1 HSA 1 $HSA 17180 1 35 1 2 TEP 2 $entity_TEP 17180 1 36 1 1 HSA 1 $HSA 17180 1 36 1 2 TEP 2 $entity_TEP 17180 1 37 1 1 HSA 1 $HSA 17180 1 37 1 2 TEP 2 $entity_TEP 17180 1 38 1 1 HSA 1 $HSA 17180 1 38 1 2 TEP 2 $entity_TEP 17180 1 39 1 1 HSA 1 $HSA 17180 1 39 1 2 TEP 2 $entity_TEP 17180 1 40 1 1 HSA 1 $HSA 17180 1 40 1 2 TEP 2 $entity_TEP 17180 1 41 1 1 HSA 1 $HSA 17180 1 41 1 2 TEP 2 $entity_TEP 17180 1 42 1 1 HSA 1 $HSA 17180 1 42 1 2 TEP 2 $entity_TEP 17180 1 43 1 1 HSA 1 $HSA 17180 1 43 1 2 TEP 2 $entity_TEP 17180 1 44 1 1 HSA 1 $HSA 17180 1 44 1 2 TEP 2 $entity_TEP 17180 1 45 1 1 HSA 1 $HSA 17180 1 45 1 2 TEP 2 $entity_TEP 17180 1 46 1 1 HSA 1 $HSA 17180 1 46 1 2 TEP 2 $entity_TEP 17180 1 47 1 1 HSA 1 $HSA 17180 1 47 1 2 TEP 2 $entity_TEP 17180 1 48 1 1 HSA 1 $HSA 17180 1 48 1 2 TEP 2 $entity_TEP 17180 1 49 1 1 HSA 1 $HSA 17180 1 49 1 2 TEP 2 $entity_TEP 17180 1 50 1 1 HSA 1 $HSA 17180 1 50 1 2 TEP 2 $entity_TEP 17180 1 51 1 1 HSA 1 $HSA 17180 1 51 1 2 TEP 2 $entity_TEP 17180 1 52 1 1 HSA 1 $HSA 17180 1 52 1 2 TEP 2 $entity_TEP 17180 1 53 1 1 HSA 1 $HSA 17180 1 53 1 2 TEP 2 $entity_TEP 17180 1 54 1 1 HSA 1 $HSA 17180 1 54 1 2 TEP 2 $entity_TEP 17180 1 55 1 1 HSA 1 $HSA 17180 1 55 1 2 TEP 2 $entity_TEP 17180 1 56 1 1 HSA 1 $HSA 17180 1 56 1 2 TEP 2 $entity_TEP 17180 1 57 1 1 HSA 1 $HSA 17180 1 57 1 2 TEP 2 $entity_TEP 17180 1 58 1 1 HSA 1 $HSA 17180 1 58 1 2 TEP 2 $entity_TEP 17180 1 59 1 1 HSA 1 $HSA 17180 1 59 1 2 TEP 2 $entity_TEP 17180 1 60 1 1 HSA 1 $HSA 17180 1 60 1 2 TEP 2 $entity_TEP 17180 1 61 1 1 HSA 1 $HSA 17180 1 61 1 2 TEP 2 $entity_TEP 17180 1 62 1 1 HSA 1 $HSA 17180 1 62 1 2 TEP 2 $entity_TEP 17180 1 63 1 1 HSA 1 $HSA 17180 1 63 1 2 TEP 2 $entity_TEP 17180 1 64 1 1 HSA 1 $HSA 17180 1 64 1 2 TEP 2 $entity_TEP 17180 1 65 1 1 HSA 1 $HSA 17180 1 65 1 2 TEP 2 $entity_TEP 17180 1 66 1 1 HSA 1 $HSA 17180 1 66 1 2 TEP 2 $entity_TEP 17180 1 67 1 1 HSA 1 $HSA 17180 1 67 1 2 TEP 2 $entity_TEP 17180 1 68 1 1 HSA 1 $HSA 17180 1 68 1 2 TEP 2 $entity_TEP 17180 1 69 1 1 HSA 1 $HSA 17180 1 69 1 2 TEP 2 $entity_TEP 17180 1 70 1 1 HSA 1 $HSA 17180 1 70 1 2 TEP 2 $entity_TEP 17180 1 71 1 1 HSA 1 $HSA 17180 1 71 1 2 TEP 2 $entity_TEP 17180 1 72 1 1 HSA 1 $HSA 17180 1 72 1 2 TEP 2 $entity_TEP 17180 1 stop_ save_