data_52396 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52396 _Entry.Title ; PfMATE pH6.8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-14 _Entry.Accession_date 2024-04-14 _Entry.Last_release_date 2024-04-15 _Entry.Original_release_date 2024-04-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Koh Takeuchi . . . 0000-0002-6227-4627 52396 2 Misaki Imai . . . . 52396 3 Ichio Shimada . . . 0000-0001-9864-3407 52396 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52396 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 49 52396 '1H chemical shifts' 147 52396 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 . . 2024-08-27 2024-04-14 update BMRB 'update entry citation' 52396 1 . . 2024-07-22 2024-04-14 original author 'original release' 52396 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52397 'PfMATE chemical shfit assignment at pH3.7.' 52396 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52396 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38815577 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Affinity-directed substrate/H+-antiport by a MATE transporter ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue 8 _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 1150 _Citation.Page_last 1164 _Citation.Year 2024 _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 Koh Takeuchi . . . . 52396 1 2 Takumi Ueda . . . . 52396 1 3 Misaki Imai . . . . 52396 1 4 Miwa Fujisaki . . . . 52396 1 5 Mie Shimura . . . . 52396 1 6 Yuji Tokunaga . . . . 52396 1 7 Yutaka Kofuku . . . . 52396 1 8 Ichio Shimada . . . . 52396 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52396 _Assembly.ID 1 _Assembly.Name PfMate _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 PfMate1 1 $entity_1 . . yes native yes no . . . 52396 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'MATE-family multidrug transporter' 52396 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52396 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MSEKTTKGVQLLRGDPKKAI VRLSIPMMIGMSVQTLYNLA DGIWVSGLGPESLAAVGLFF PVFMGIIALAAGLGVGTSSA IARRIGARDKEGADNVAVHS LILSLILGVTITITMLPAID SLFRSMGAKGEAVELAIEYA RVLLAGAFIIVFNNVGNGIL RGEGDANRAMLAMVLGSGLN IVLDPIFIYTLGFGVVGAAY ATLLSMVVTSLFIAYWLFVK RDTYVDITLRDFSPSREILK DILRVGLPSSLSQLSMSIAM FFLNSVAITAGGENGVAVFT SAWRITMLGIVPILGMAAAT TSVTGAAYGERNVEKLETAY LYAIKIAFMIELAVVAFIML FAPQVAYLFTYSESAQVIKG DLISALRTLPVFLVLTPFGM MTSAMFQGIGEGEKSLILTI FRTLVMQVGFAYIFVHYTTL GLRGVWIGIVIGNMVAAIVG FLWGRMRISALKKTSATGGK RLEKLHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 471 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 Uniprot Q8U2X0 . 'MATE family efflux transporter' . . . . . . . . . . . . . . 52396 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'MATE family efflux transporter' 52396 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 . 52396 1 2 . SER . 52396 1 3 . GLU . 52396 1 4 . LYS . 52396 1 5 . THR . 52396 1 6 . THR . 52396 1 7 . LYS . 52396 1 8 . GLY . 52396 1 9 . VAL . 52396 1 10 . GLN . 52396 1 11 . LEU . 52396 1 12 . LEU . 52396 1 13 . ARG . 52396 1 14 . GLY . 52396 1 15 . ASP . 52396 1 16 . PRO . 52396 1 17 . LYS . 52396 1 18 . LYS . 52396 1 19 . ALA . 52396 1 20 . ILE . 52396 1 21 . VAL . 52396 1 22 . ARG . 52396 1 23 . LEU . 52396 1 24 . SER . 52396 1 25 . ILE . 52396 1 26 . PRO . 52396 1 27 . MET . 52396 1 28 . MET . 52396 1 29 . ILE . 52396 1 30 . GLY . 52396 1 31 . MET . 52396 1 32 . SER . 52396 1 33 . VAL . 52396 1 34 . GLN . 52396 1 35 . THR . 52396 1 36 . LEU . 52396 1 37 . TYR . 52396 1 38 . ASN . 52396 1 39 . LEU . 52396 1 40 . ALA . 52396 1 41 . ASP . 52396 1 42 . GLY . 52396 1 43 . ILE . 52396 1 44 . TRP . 52396 1 45 . VAL . 52396 1 46 . SER . 52396 1 47 . GLY . 52396 1 48 . LEU . 52396 1 49 . GLY . 52396 1 50 . PRO . 52396 1 51 . GLU . 52396 1 52 . SER . 52396 1 53 . LEU . 52396 1 54 . ALA . 52396 1 55 . ALA . 52396 1 56 . VAL . 52396 1 57 . GLY . 52396 1 58 . LEU . 52396 1 59 . PHE . 52396 1 60 . PHE . 52396 1 61 . PRO . 52396 1 62 . VAL . 52396 1 63 . PHE . 52396 1 64 . MET . 52396 1 65 . GLY . 52396 1 66 . ILE . 52396 1 67 . ILE . 52396 1 68 . ALA . 52396 1 69 . LEU . 52396 1 70 . ALA . 52396 1 71 . ALA . 52396 1 72 . GLY . 52396 1 73 . LEU . 52396 1 74 . GLY . 52396 1 75 . VAL . 52396 1 76 . GLY . 52396 1 77 . THR . 52396 1 78 . SER . 52396 1 79 . SER . 52396 1 80 . ALA . 52396 1 81 . ILE . 52396 1 82 . ALA . 52396 1 83 . ARG . 52396 1 84 . ARG . 52396 1 85 . ILE . 52396 1 86 . GLY . 52396 1 87 . ALA . 52396 1 88 . ARG . 52396 1 89 . ASP . 52396 1 90 . LYS . 52396 1 91 . GLU . 52396 1 92 . GLY . 52396 1 93 . ALA . 52396 1 94 . ASP . 52396 1 95 . ASN . 52396 1 96 . VAL . 52396 1 97 . ALA . 52396 1 98 . VAL . 52396 1 99 . HIS . 52396 1 100 . SER . 52396 1 101 . LEU . 52396 1 102 . ILE . 52396 1 103 . LEU . 52396 1 104 . SER . 52396 1 105 . LEU . 52396 1 106 . ILE . 52396 1 107 . LEU . 52396 1 108 . GLY . 52396 1 109 . VAL . 52396 1 110 . THR . 52396 1 111 . ILE . 52396 1 112 . THR . 52396 1 113 . ILE . 52396 1 114 . THR . 52396 1 115 . MET . 52396 1 116 . LEU . 52396 1 117 . PRO . 52396 1 118 . ALA . 52396 1 119 . ILE . 52396 1 120 . ASP . 52396 1 121 . SER . 52396 1 122 . LEU . 52396 1 123 . PHE . 52396 1 124 . ARG . 52396 1 125 . SER . 52396 1 126 . MET . 52396 1 127 . GLY . 52396 1 128 . ALA . 52396 1 129 . LYS . 52396 1 130 . GLY . 52396 1 131 . GLU . 52396 1 132 . ALA . 52396 1 133 . VAL . 52396 1 134 . GLU . 52396 1 135 . LEU . 52396 1 136 . ALA . 52396 1 137 . ILE . 52396 1 138 . GLU . 52396 1 139 . TYR . 52396 1 140 . ALA . 52396 1 141 . ARG . 52396 1 142 . VAL . 52396 1 143 . LEU . 52396 1 144 . LEU . 52396 1 145 . ALA . 52396 1 146 . GLY . 52396 1 147 . ALA . 52396 1 148 . PHE . 52396 1 149 . ILE . 52396 1 150 . ILE . 52396 1 151 . VAL . 52396 1 152 . PHE . 52396 1 153 . ASN . 52396 1 154 . ASN . 52396 1 155 . VAL . 52396 1 156 . GLY . 52396 1 157 . ASN . 52396 1 158 . GLY . 52396 1 159 . ILE . 52396 1 160 . LEU . 52396 1 161 . ARG . 52396 1 162 . GLY . 52396 1 163 . GLU . 52396 1 164 . GLY . 52396 1 165 . ASP . 52396 1 166 . ALA . 52396 1 167 . ASN . 52396 1 168 . ARG . 52396 1 169 . ALA . 52396 1 170 . MET . 52396 1 171 . LEU . 52396 1 172 . ALA . 52396 1 173 . MET . 52396 1 174 . VAL . 52396 1 175 . LEU . 52396 1 176 . GLY . 52396 1 177 . SER . 52396 1 178 . GLY . 52396 1 179 . LEU . 52396 1 180 . ASN . 52396 1 181 . ILE . 52396 1 182 . VAL . 52396 1 183 . LEU . 52396 1 184 . ASP . 52396 1 185 . PRO . 52396 1 186 . ILE . 52396 1 187 . PHE . 52396 1 188 . ILE . 52396 1 189 . TYR . 52396 1 190 . THR . 52396 1 191 . LEU . 52396 1 192 . GLY . 52396 1 193 . PHE . 52396 1 194 . GLY . 52396 1 195 . VAL . 52396 1 196 . VAL . 52396 1 197 . GLY . 52396 1 198 . ALA . 52396 1 199 . ALA . 52396 1 200 . TYR . 52396 1 201 . ALA . 52396 1 202 . THR . 52396 1 203 . LEU . 52396 1 204 . LEU . 52396 1 205 . SER . 52396 1 206 . MET . 52396 1 207 . VAL . 52396 1 208 . VAL . 52396 1 209 . THR . 52396 1 210 . SER . 52396 1 211 . LEU . 52396 1 212 . PHE . 52396 1 213 . ILE . 52396 1 214 . ALA . 52396 1 215 . TYR . 52396 1 216 . TRP . 52396 1 217 . LEU . 52396 1 218 . PHE . 52396 1 219 . VAL . 52396 1 220 . LYS . 52396 1 221 . ARG . 52396 1 222 . ASP . 52396 1 223 . THR . 52396 1 224 . TYR . 52396 1 225 . VAL . 52396 1 226 . ASP . 52396 1 227 . ILE . 52396 1 228 . THR . 52396 1 229 . LEU . 52396 1 230 . ARG . 52396 1 231 . ASP . 52396 1 232 . PHE . 52396 1 233 . SER . 52396 1 234 . PRO . 52396 1 235 . SER . 52396 1 236 . ARG . 52396 1 237 . GLU . 52396 1 238 . ILE . 52396 1 239 . LEU . 52396 1 240 . LYS . 52396 1 241 . ASP . 52396 1 242 . ILE . 52396 1 243 . LEU . 52396 1 244 . ARG . 52396 1 245 . VAL . 52396 1 246 . GLY . 52396 1 247 . LEU . 52396 1 248 . PRO . 52396 1 249 . SER . 52396 1 250 . SER . 52396 1 251 . LEU . 52396 1 252 . SER . 52396 1 253 . GLN . 52396 1 254 . LEU . 52396 1 255 . SER . 52396 1 256 . MET . 52396 1 257 . SER . 52396 1 258 . ILE . 52396 1 259 . ALA . 52396 1 260 . MET . 52396 1 261 . PHE . 52396 1 262 . PHE . 52396 1 263 . LEU . 52396 1 264 . ASN . 52396 1 265 . SER . 52396 1 266 . VAL . 52396 1 267 . ALA . 52396 1 268 . ILE . 52396 1 269 . THR . 52396 1 270 . ALA . 52396 1 271 . GLY . 52396 1 272 . GLY . 52396 1 273 . GLU . 52396 1 274 . ASN . 52396 1 275 . GLY . 52396 1 276 . VAL . 52396 1 277 . ALA . 52396 1 278 . VAL . 52396 1 279 . PHE . 52396 1 280 . THR . 52396 1 281 . SER . 52396 1 282 . ALA . 52396 1 283 . TRP . 52396 1 284 . ARG . 52396 1 285 . ILE . 52396 1 286 . THR . 52396 1 287 . MET . 52396 1 288 . LEU . 52396 1 289 . GLY . 52396 1 290 . ILE . 52396 1 291 . VAL . 52396 1 292 . PRO . 52396 1 293 . ILE . 52396 1 294 . LEU . 52396 1 295 . GLY . 52396 1 296 . MET . 52396 1 297 . ALA . 52396 1 298 . ALA . 52396 1 299 . ALA . 52396 1 300 . THR . 52396 1 301 . THR . 52396 1 302 . SER . 52396 1 303 . VAL . 52396 1 304 . THR . 52396 1 305 . GLY . 52396 1 306 . ALA . 52396 1 307 . ALA . 52396 1 308 . TYR . 52396 1 309 . GLY . 52396 1 310 . GLU . 52396 1 311 . ARG . 52396 1 312 . ASN . 52396 1 313 . VAL . 52396 1 314 . GLU . 52396 1 315 . LYS . 52396 1 316 . LEU . 52396 1 317 . GLU . 52396 1 318 . THR . 52396 1 319 . ALA . 52396 1 320 . TYR . 52396 1 321 . LEU . 52396 1 322 . TYR . 52396 1 323 . ALA . 52396 1 324 . ILE . 52396 1 325 . LYS . 52396 1 326 . ILE . 52396 1 327 . ALA . 52396 1 328 . PHE . 52396 1 329 . MET . 52396 1 330 . ILE . 52396 1 331 . GLU . 52396 1 332 . LEU . 52396 1 333 . ALA . 52396 1 334 . VAL . 52396 1 335 . VAL . 52396 1 336 . ALA . 52396 1 337 . PHE . 52396 1 338 . ILE . 52396 1 339 . MET . 52396 1 340 . LEU . 52396 1 341 . PHE . 52396 1 342 . ALA . 52396 1 343 . PRO . 52396 1 344 . GLN . 52396 1 345 . VAL . 52396 1 346 . ALA . 52396 1 347 . TYR . 52396 1 348 . LEU . 52396 1 349 . PHE . 52396 1 350 . THR . 52396 1 351 . TYR . 52396 1 352 . SER . 52396 1 353 . GLU . 52396 1 354 . SER . 52396 1 355 . ALA . 52396 1 356 . GLN . 52396 1 357 . VAL . 52396 1 358 . ILE . 52396 1 359 . LYS . 52396 1 360 . GLY . 52396 1 361 . ASP . 52396 1 362 . LEU . 52396 1 363 . ILE . 52396 1 364 . SER . 52396 1 365 . ALA . 52396 1 366 . LEU . 52396 1 367 . ARG . 52396 1 368 . THR . 52396 1 369 . LEU . 52396 1 370 . PRO . 52396 1 371 . VAL . 52396 1 372 . PHE . 52396 1 373 . LEU . 52396 1 374 . VAL . 52396 1 375 . LEU . 52396 1 376 . THR . 52396 1 377 . PRO . 52396 1 378 . PHE . 52396 1 379 . GLY . 52396 1 380 . MET . 52396 1 381 . MET . 52396 1 382 . THR . 52396 1 383 . SER . 52396 1 384 . ALA . 52396 1 385 . MET . 52396 1 386 . PHE . 52396 1 387 . GLN . 52396 1 388 . GLY . 52396 1 389 . ILE . 52396 1 390 . GLY . 52396 1 391 . GLU . 52396 1 392 . GLY . 52396 1 393 . GLU . 52396 1 394 . LYS . 52396 1 395 . SER . 52396 1 396 . LEU . 52396 1 397 . ILE . 52396 1 398 . LEU . 52396 1 399 . THR . 52396 1 400 . ILE . 52396 1 401 . PHE . 52396 1 402 . ARG . 52396 1 403 . THR . 52396 1 404 . LEU . 52396 1 405 . VAL . 52396 1 406 . MET . 52396 1 407 . GLN . 52396 1 408 . VAL . 52396 1 409 . GLY . 52396 1 410 . PHE . 52396 1 411 . ALA . 52396 1 412 . TYR . 52396 1 413 . ILE . 52396 1 414 . PHE . 52396 1 415 . VAL . 52396 1 416 . HIS . 52396 1 417 . TYR . 52396 1 418 . THR . 52396 1 419 . THR . 52396 1 420 . LEU . 52396 1 421 . GLY . 52396 1 422 . LEU . 52396 1 423 . ARG . 52396 1 424 . GLY . 52396 1 425 . VAL . 52396 1 426 . TRP . 52396 1 427 . ILE . 52396 1 428 . GLY . 52396 1 429 . ILE . 52396 1 430 . VAL . 52396 1 431 . ILE . 52396 1 432 . GLY . 52396 1 433 . ASN . 52396 1 434 . MET . 52396 1 435 . VAL . 52396 1 436 . ALA . 52396 1 437 . ALA . 52396 1 438 . ILE . 52396 1 439 . VAL . 52396 1 440 . GLY . 52396 1 441 . PHE . 52396 1 442 . LEU . 52396 1 443 . TRP . 52396 1 444 . GLY . 52396 1 445 . ARG . 52396 1 446 . MET . 52396 1 447 . ARG . 52396 1 448 . ILE . 52396 1 449 . SER . 52396 1 450 . ALA . 52396 1 451 . LEU . 52396 1 452 . LYS . 52396 1 453 . LYS . 52396 1 454 . THR . 52396 1 455 . SER . 52396 1 456 . ALA . 52396 1 457 . THR . 52396 1 458 . GLY . 52396 1 459 . GLY . 52396 1 460 . LYS . 52396 1 461 . ARG . 52396 1 462 . LEU . 52396 1 463 . GLU . 52396 1 464 . LYS . 52396 1 465 . LEU . 52396 1 466 . HIS . 52396 1 467 . HIS . 52396 1 468 . HIS . 52396 1 469 . HIS . 52396 1 470 . HIS . 52396 1 471 . HIS . 52396 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 52396 1 . SER 2 2 52396 1 . GLU 3 3 52396 1 . LYS 4 4 52396 1 . THR 5 5 52396 1 . THR 6 6 52396 1 . LYS 7 7 52396 1 . GLY 8 8 52396 1 . VAL 9 9 52396 1 . GLN 10 10 52396 1 . LEU 11 11 52396 1 . LEU 12 12 52396 1 . ARG 13 13 52396 1 . GLY 14 14 52396 1 . ASP 15 15 52396 1 . PRO 16 16 52396 1 . LYS 17 17 52396 1 . LYS 18 18 52396 1 . ALA 19 19 52396 1 . ILE 20 20 52396 1 . VAL 21 21 52396 1 . ARG 22 22 52396 1 . LEU 23 23 52396 1 . SER 24 24 52396 1 . ILE 25 25 52396 1 . PRO 26 26 52396 1 . MET 27 27 52396 1 . MET 28 28 52396 1 . ILE 29 29 52396 1 . GLY 30 30 52396 1 . MET 31 31 52396 1 . SER 32 32 52396 1 . VAL 33 33 52396 1 . GLN 34 34 52396 1 . THR 35 35 52396 1 . LEU 36 36 52396 1 . TYR 37 37 52396 1 . ASN 38 38 52396 1 . LEU 39 39 52396 1 . ALA 40 40 52396 1 . ASP 41 41 52396 1 . GLY 42 42 52396 1 . ILE 43 43 52396 1 . TRP 44 44 52396 1 . VAL 45 45 52396 1 . SER 46 46 52396 1 . GLY 47 47 52396 1 . LEU 48 48 52396 1 . GLY 49 49 52396 1 . PRO 50 50 52396 1 . GLU 51 51 52396 1 . SER 52 52 52396 1 . LEU 53 53 52396 1 . ALA 54 54 52396 1 . ALA 55 55 52396 1 . VAL 56 56 52396 1 . GLY 57 57 52396 1 . LEU 58 58 52396 1 . PHE 59 59 52396 1 . PHE 60 60 52396 1 . PRO 61 61 52396 1 . VAL 62 62 52396 1 . PHE 63 63 52396 1 . MET 64 64 52396 1 . GLY 65 65 52396 1 . ILE 66 66 52396 1 . ILE 67 67 52396 1 . ALA 68 68 52396 1 . LEU 69 69 52396 1 . ALA 70 70 52396 1 . ALA 71 71 52396 1 . GLY 72 72 52396 1 . LEU 73 73 52396 1 . GLY 74 74 52396 1 . VAL 75 75 52396 1 . GLY 76 76 52396 1 . THR 77 77 52396 1 . SER 78 78 52396 1 . SER 79 79 52396 1 . ALA 80 80 52396 1 . ILE 81 81 52396 1 . ALA 82 82 52396 1 . ARG 83 83 52396 1 . ARG 84 84 52396 1 . ILE 85 85 52396 1 . GLY 86 86 52396 1 . ALA 87 87 52396 1 . ARG 88 88 52396 1 . ASP 89 89 52396 1 . LYS 90 90 52396 1 . GLU 91 91 52396 1 . GLY 92 92 52396 1 . ALA 93 93 52396 1 . ASP 94 94 52396 1 . ASN 95 95 52396 1 . VAL 96 96 52396 1 . ALA 97 97 52396 1 . VAL 98 98 52396 1 . HIS 99 99 52396 1 . SER 100 100 52396 1 . LEU 101 101 52396 1 . ILE 102 102 52396 1 . LEU 103 103 52396 1 . SER 104 104 52396 1 . LEU 105 105 52396 1 . ILE 106 106 52396 1 . LEU 107 107 52396 1 . GLY 108 108 52396 1 . VAL 109 109 52396 1 . THR 110 110 52396 1 . ILE 111 111 52396 1 . THR 112 112 52396 1 . ILE 113 113 52396 1 . THR 114 114 52396 1 . MET 115 115 52396 1 . LEU 116 116 52396 1 . PRO 117 117 52396 1 . ALA 118 118 52396 1 . ILE 119 119 52396 1 . ASP 120 120 52396 1 . SER 121 121 52396 1 . LEU 122 122 52396 1 . PHE 123 123 52396 1 . ARG 124 124 52396 1 . SER 125 125 52396 1 . MET 126 126 52396 1 . GLY 127 127 52396 1 . ALA 128 128 52396 1 . LYS 129 129 52396 1 . GLY 130 130 52396 1 . GLU 131 131 52396 1 . ALA 132 132 52396 1 . VAL 133 133 52396 1 . GLU 134 134 52396 1 . LEU 135 135 52396 1 . ALA 136 136 52396 1 . ILE 137 137 52396 1 . GLU 138 138 52396 1 . TYR 139 139 52396 1 . ALA 140 140 52396 1 . ARG 141 141 52396 1 . VAL 142 142 52396 1 . LEU 143 143 52396 1 . LEU 144 144 52396 1 . ALA 145 145 52396 1 . GLY 146 146 52396 1 . ALA 147 147 52396 1 . PHE 148 148 52396 1 . ILE 149 149 52396 1 . ILE 150 150 52396 1 . VAL 151 151 52396 1 . PHE 152 152 52396 1 . ASN 153 153 52396 1 . ASN 154 154 52396 1 . VAL 155 155 52396 1 . GLY 156 156 52396 1 . ASN 157 157 52396 1 . GLY 158 158 52396 1 . ILE 159 159 52396 1 . LEU 160 160 52396 1 . ARG 161 161 52396 1 . GLY 162 162 52396 1 . GLU 163 163 52396 1 . GLY 164 164 52396 1 . ASP 165 165 52396 1 . ALA 166 166 52396 1 . ASN 167 167 52396 1 . ARG 168 168 52396 1 . ALA 169 169 52396 1 . MET 170 170 52396 1 . LEU 171 171 52396 1 . ALA 172 172 52396 1 . MET 173 173 52396 1 . VAL 174 174 52396 1 . LEU 175 175 52396 1 . GLY 176 176 52396 1 . SER 177 177 52396 1 . GLY 178 178 52396 1 . LEU 179 179 52396 1 . ASN 180 180 52396 1 . ILE 181 181 52396 1 . VAL 182 182 52396 1 . LEU 183 183 52396 1 . ASP 184 184 52396 1 . PRO 185 185 52396 1 . ILE 186 186 52396 1 . PHE 187 187 52396 1 . ILE 188 188 52396 1 . TYR 189 189 52396 1 . THR 190 190 52396 1 . LEU 191 191 52396 1 . GLY 192 192 52396 1 . PHE 193 193 52396 1 . GLY 194 194 52396 1 . VAL 195 195 52396 1 . VAL 196 196 52396 1 . GLY 197 197 52396 1 . ALA 198 198 52396 1 . ALA 199 199 52396 1 . TYR 200 200 52396 1 . ALA 201 201 52396 1 . THR 202 202 52396 1 . LEU 203 203 52396 1 . LEU 204 204 52396 1 . SER 205 205 52396 1 . MET 206 206 52396 1 . VAL 207 207 52396 1 . VAL 208 208 52396 1 . THR 209 209 52396 1 . SER 210 210 52396 1 . LEU 211 211 52396 1 . PHE 212 212 52396 1 . ILE 213 213 52396 1 . ALA 214 214 52396 1 . TYR 215 215 52396 1 . TRP 216 216 52396 1 . LEU 217 217 52396 1 . PHE 218 218 52396 1 . VAL 219 219 52396 1 . LYS 220 220 52396 1 . ARG 221 221 52396 1 . ASP 222 222 52396 1 . THR 223 223 52396 1 . TYR 224 224 52396 1 . VAL 225 225 52396 1 . ASP 226 226 52396 1 . ILE 227 227 52396 1 . THR 228 228 52396 1 . LEU 229 229 52396 1 . ARG 230 230 52396 1 . ASP 231 231 52396 1 . PHE 232 232 52396 1 . SER 233 233 52396 1 . PRO 234 234 52396 1 . SER 235 235 52396 1 . ARG 236 236 52396 1 . GLU 237 237 52396 1 . ILE 238 238 52396 1 . LEU 239 239 52396 1 . LYS 240 240 52396 1 . ASP 241 241 52396 1 . ILE 242 242 52396 1 . LEU 243 243 52396 1 . ARG 244 244 52396 1 . VAL 245 245 52396 1 . GLY 246 246 52396 1 . LEU 247 247 52396 1 . PRO 248 248 52396 1 . SER 249 249 52396 1 . SER 250 250 52396 1 . LEU 251 251 52396 1 . SER 252 252 52396 1 . GLN 253 253 52396 1 . LEU 254 254 52396 1 . SER 255 255 52396 1 . MET 256 256 52396 1 . SER 257 257 52396 1 . ILE 258 258 52396 1 . ALA 259 259 52396 1 . MET 260 260 52396 1 . PHE 261 261 52396 1 . PHE 262 262 52396 1 . LEU 263 263 52396 1 . ASN 264 264 52396 1 . SER 265 265 52396 1 . VAL 266 266 52396 1 . ALA 267 267 52396 1 . ILE 268 268 52396 1 . THR 269 269 52396 1 . ALA 270 270 52396 1 . GLY 271 271 52396 1 . GLY 272 272 52396 1 . GLU 273 273 52396 1 . ASN 274 274 52396 1 . GLY 275 275 52396 1 . VAL 276 276 52396 1 . ALA 277 277 52396 1 . VAL 278 278 52396 1 . PHE 279 279 52396 1 . THR 280 280 52396 1 . SER 281 281 52396 1 . ALA 282 282 52396 1 . TRP 283 283 52396 1 . ARG 284 284 52396 1 . ILE 285 285 52396 1 . THR 286 286 52396 1 . MET 287 287 52396 1 . LEU 288 288 52396 1 . GLY 289 289 52396 1 . ILE 290 290 52396 1 . VAL 291 291 52396 1 . PRO 292 292 52396 1 . ILE 293 293 52396 1 . LEU 294 294 52396 1 . GLY 295 295 52396 1 . MET 296 296 52396 1 . ALA 297 297 52396 1 . ALA 298 298 52396 1 . ALA 299 299 52396 1 . THR 300 300 52396 1 . THR 301 301 52396 1 . SER 302 302 52396 1 . VAL 303 303 52396 1 . THR 304 304 52396 1 . GLY 305 305 52396 1 . ALA 306 306 52396 1 . ALA 307 307 52396 1 . TYR 308 308 52396 1 . GLY 309 309 52396 1 . GLU 310 310 52396 1 . ARG 311 311 52396 1 . ASN 312 312 52396 1 . VAL 313 313 52396 1 . GLU 314 314 52396 1 . LYS 315 315 52396 1 . LEU 316 316 52396 1 . GLU 317 317 52396 1 . THR 318 318 52396 1 . ALA 319 319 52396 1 . TYR 320 320 52396 1 . LEU 321 321 52396 1 . TYR 322 322 52396 1 . ALA 323 323 52396 1 . ILE 324 324 52396 1 . LYS 325 325 52396 1 . ILE 326 326 52396 1 . ALA 327 327 52396 1 . PHE 328 328 52396 1 . MET 329 329 52396 1 . ILE 330 330 52396 1 . GLU 331 331 52396 1 . LEU 332 332 52396 1 . ALA 333 333 52396 1 . VAL 334 334 52396 1 . VAL 335 335 52396 1 . ALA 336 336 52396 1 . PHE 337 337 52396 1 . ILE 338 338 52396 1 . MET 339 339 52396 1 . LEU 340 340 52396 1 . PHE 341 341 52396 1 . ALA 342 342 52396 1 . PRO 343 343 52396 1 . GLN 344 344 52396 1 . VAL 345 345 52396 1 . ALA 346 346 52396 1 . TYR 347 347 52396 1 . LEU 348 348 52396 1 . PHE 349 349 52396 1 . THR 350 350 52396 1 . TYR 351 351 52396 1 . SER 352 352 52396 1 . GLU 353 353 52396 1 . SER 354 354 52396 1 . ALA 355 355 52396 1 . GLN 356 356 52396 1 . VAL 357 357 52396 1 . ILE 358 358 52396 1 . LYS 359 359 52396 1 . GLY 360 360 52396 1 . ASP 361 361 52396 1 . LEU 362 362 52396 1 . ILE 363 363 52396 1 . SER 364 364 52396 1 . ALA 365 365 52396 1 . LEU 366 366 52396 1 . ARG 367 367 52396 1 . THR 368 368 52396 1 . LEU 369 369 52396 1 . PRO 370 370 52396 1 . VAL 371 371 52396 1 . PHE 372 372 52396 1 . LEU 373 373 52396 1 . VAL 374 374 52396 1 . LEU 375 375 52396 1 . THR 376 376 52396 1 . PRO 377 377 52396 1 . PHE 378 378 52396 1 . GLY 379 379 52396 1 . MET 380 380 52396 1 . MET 381 381 52396 1 . THR 382 382 52396 1 . SER 383 383 52396 1 . ALA 384 384 52396 1 . MET 385 385 52396 1 . PHE 386 386 52396 1 . GLN 387 387 52396 1 . GLY 388 388 52396 1 . ILE 389 389 52396 1 . GLY 390 390 52396 1 . GLU 391 391 52396 1 . GLY 392 392 52396 1 . GLU 393 393 52396 1 . LYS 394 394 52396 1 . SER 395 395 52396 1 . LEU 396 396 52396 1 . ILE 397 397 52396 1 . LEU 398 398 52396 1 . THR 399 399 52396 1 . ILE 400 400 52396 1 . PHE 401 401 52396 1 . ARG 402 402 52396 1 . THR 403 403 52396 1 . LEU 404 404 52396 1 . VAL 405 405 52396 1 . MET 406 406 52396 1 . GLN 407 407 52396 1 . VAL 408 408 52396 1 . GLY 409 409 52396 1 . PHE 410 410 52396 1 . ALA 411 411 52396 1 . TYR 412 412 52396 1 . ILE 413 413 52396 1 . PHE 414 414 52396 1 . VAL 415 415 52396 1 . HIS 416 416 52396 1 . TYR 417 417 52396 1 . THR 418 418 52396 1 . THR 419 419 52396 1 . LEU 420 420 52396 1 . GLY 421 421 52396 1 . LEU 422 422 52396 1 . ARG 423 423 52396 1 . GLY 424 424 52396 1 . VAL 425 425 52396 1 . TRP 426 426 52396 1 . ILE 427 427 52396 1 . GLY 428 428 52396 1 . ILE 429 429 52396 1 . VAL 430 430 52396 1 . ILE 431 431 52396 1 . GLY 432 432 52396 1 . ASN 433 433 52396 1 . MET 434 434 52396 1 . VAL 435 435 52396 1 . ALA 436 436 52396 1 . ALA 437 437 52396 1 . ILE 438 438 52396 1 . VAL 439 439 52396 1 . GLY 440 440 52396 1 . PHE 441 441 52396 1 . LEU 442 442 52396 1 . TRP 443 443 52396 1 . GLY 444 444 52396 1 . ARG 445 445 52396 1 . MET 446 446 52396 1 . ARG 447 447 52396 1 . ILE 448 448 52396 1 . SER 449 449 52396 1 . ALA 450 450 52396 1 . LEU 451 451 52396 1 . LYS 452 452 52396 1 . LYS 453 453 52396 1 . THR 454 454 52396 1 . SER 455 455 52396 1 . ALA 456 456 52396 1 . THR 457 457 52396 1 . GLY 458 458 52396 1 . GLY 459 459 52396 1 . LYS 460 460 52396 1 . ARG 461 461 52396 1 . LEU 462 462 52396 1 . GLU 463 463 52396 1 . LYS 464 464 52396 1 . LEU 465 465 52396 1 . HIS 466 466 52396 1 . HIS 467 467 52396 1 . HIS 468 468 52396 1 . HIS 469 469 52396 1 . HIS 470 470 52396 1 . HIS 471 471 52396 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52396 _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 $entity_1 . 2157 organism . 'Pyrococcus furiosus' 'Pyrococcus furiosus' . . Archaea . Pyrococcus furiosus . . . . . . . . . . . . . 52396 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52396 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET11 . . . 52396 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52396 _Sample.ID 1 _Sample.Name PfMate-DDM _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 PfMATE '[U-2H; 99% 1HD-Ile; 99% 1HE-Met]' . . 1 $entity_1 . . 35 20 50 uM . . . . 52396 1 2 D2O '[U-100% 2H]' . . . . . . 99.6 . . % . . . . 52396 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 52396 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52396 1 5 n-Dodecyl-b-d-maltoside 'natural abundance' . . . . . . >0.2 . . % . . . . 52396 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 52396 _Sample_condition_list.ID 1 _Sample_condition_list.Name neutral _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 52396 1 pH 6.8 . pH 52396 1 pressure 1 . atm 52396 1 temperature 323 . K 52396 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52396 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52396 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52396 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52396 2 processing . 52396 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52396 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52396 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name AV800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52396 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52396 1 2 '2D 1H-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52396 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52396 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DDS-323K _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.25144953 . . . . . 52396 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52396 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52396 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'PfMATE WT pH 6.8' _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.0078 _Assigned_chem_shift_list.Chem_shift_13C_err 0.102 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMQC' . . . 52396 1 2 '2D 1H-13C HMQC' . . . 52396 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52396 1 2 $software_2 . . 52396 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET HE1 H 1 1.985 0.0078 . 1 . . . . . 1 MET ME . 52396 1 2 . 1 . 1 1 1 MET HE2 H 1 1.985 0.0078 . 1 . . . . . 1 MET ME . 52396 1 3 . 1 . 1 1 1 MET HE3 H 1 1.985 0.0078 . 1 . . . . . 1 MET ME . 52396 1 4 . 1 . 1 1 1 MET CE C 13 17.433 0.102 . 1 . . . . . 1 MET CE . 52396 1 5 . 1 . 1 20 20 ILE HD11 H 1 0.859 0.0078 . 1 . . . . . 20 ILE MD . 52396 1 6 . 1 . 1 20 20 ILE HD12 H 1 0.859 0.0078 . 1 . . . . . 20 ILE MD . 52396 1 7 . 1 . 1 20 20 ILE HD13 H 1 0.859 0.0078 . 1 . . . . . 20 ILE MD . 52396 1 8 . 1 . 1 20 20 ILE CD1 C 13 11.04 0.102 . 1 . . . . . 20 ILE CD1 . 52396 1 9 . 1 . 1 25 25 ILE HD11 H 1 0.888 0.0078 . 1 . . . . . 25 ILE MD . 52396 1 10 . 1 . 1 25 25 ILE HD12 H 1 0.888 0.0078 . 1 . . . . . 25 ILE MD . 52396 1 11 . 1 . 1 25 25 ILE HD13 H 1 0.888 0.0078 . 1 . . . . . 25 ILE MD . 52396 1 12 . 1 . 1 25 25 ILE CD1 C 13 13.042 0.102 . 1 . . . . . 25 ILE CD1 . 52396 1 13 . 1 . 1 27 27 MET HE1 H 1 2.11 0.0078 . 1 . . . . . 27 MET ME . 52396 1 14 . 1 . 1 27 27 MET HE2 H 1 2.11 0.0078 . 1 . . . . . 27 MET ME . 52396 1 15 . 1 . 1 27 27 MET HE3 H 1 2.11 0.0078 . 1 . . . . . 27 MET ME . 52396 1 16 . 1 . 1 27 27 MET CE C 13 17.272 0.102 . 1 . . . . . 27 MET CE . 52396 1 17 . 1 . 1 28 28 MET HE1 H 1 1.985 0.0078 . 1 . . . . . 28 MET ME . 52396 1 18 . 1 . 1 28 28 MET HE2 H 1 1.985 0.0078 . 1 . . . . . 28 MET ME . 52396 1 19 . 1 . 1 28 28 MET HE3 H 1 1.985 0.0078 . 1 . . . . . 28 MET ME . 52396 1 20 . 1 . 1 28 28 MET CE C 13 17.942 0.102 . 1 . . . . . 28 MET CE . 52396 1 21 . 1 . 1 29 29 ILE HD11 H 1 0.828 0.0078 . 1 . . . . . 29 ILE MD . 52396 1 22 . 1 . 1 29 29 ILE HD12 H 1 0.828 0.0078 . 1 . . . . . 29 ILE MD . 52396 1 23 . 1 . 1 29 29 ILE HD13 H 1 0.828 0.0078 . 1 . . . . . 29 ILE MD . 52396 1 24 . 1 . 1 29 29 ILE CD1 C 13 13.783 0.102 . 1 . . . . . 29 ILE CD1 . 52396 1 25 . 1 . 1 31 31 MET HE1 H 1 2.016 0.0078 . 1 . . . . . 31 MET ME . 52396 1 26 . 1 . 1 31 31 MET HE2 H 1 2.016 0.0078 . 1 . . . . . 31 MET ME . 52396 1 27 . 1 . 1 31 31 MET HE3 H 1 2.016 0.0078 . 1 . . . . . 31 MET ME . 52396 1 28 . 1 . 1 31 31 MET CE C 13 17.908 0.102 . 1 . . . . . 31 MET CE . 52396 1 29 . 1 . 1 43 43 ILE HD11 H 1 0.566 0.0078 . 1 . . . . . 43 ILE MD . 52396 1 30 . 1 . 1 43 43 ILE HD12 H 1 0.566 0.0078 . 1 . . . . . 43 ILE MD . 52396 1 31 . 1 . 1 43 43 ILE HD13 H 1 0.566 0.0078 . 1 . . . . . 43 ILE MD . 52396 1 32 . 1 . 1 43 43 ILE CD1 C 13 13.478 0.102 . 1 . . . . . 43 ILE CD1 . 52396 1 33 . 1 . 1 64 64 MET HE1 H 1 1.926 0.0078 . 1 . . . . . 64 MET ME . 52396 1 34 . 1 . 1 64 64 MET HE2 H 1 1.926 0.0078 . 1 . . . . . 64 MET ME . 52396 1 35 . 1 . 1 64 64 MET HE3 H 1 1.926 0.0078 . 1 . . . . . 64 MET ME . 52396 1 36 . 1 . 1 64 64 MET CE C 13 18.138 0.102 . 1 . . . . . 64 MET CE . 52396 1 37 . 1 . 1 66 66 ILE HD11 H 1 0.847 0.0078 . 1 . . . . . 66 ILE MD . 52396 1 38 . 1 . 1 66 66 ILE HD12 H 1 0.847 0.0078 . 1 . . . . . 66 ILE MD . 52396 1 39 . 1 . 1 66 66 ILE HD13 H 1 0.847 0.0078 . 1 . . . . . 66 ILE MD . 52396 1 40 . 1 . 1 66 66 ILE CD1 C 13 14.122 0.102 . 1 . . . . . 66 ILE CD1 . 52396 1 41 . 1 . 1 67 67 ILE HD11 H 1 0.392 0.0078 . 1 . . . . . 67 ILE MD . 52396 1 42 . 1 . 1 67 67 ILE HD12 H 1 0.392 0.0078 . 1 . . . . . 67 ILE MD . 52396 1 43 . 1 . 1 67 67 ILE HD13 H 1 0.392 0.0078 . 1 . . . . . 67 ILE MD . 52396 1 44 . 1 . 1 67 67 ILE CD1 C 13 11.173 0.102 . 1 . . . . . 67 ILE CD1 . 52396 1 45 . 1 . 1 81 81 ILE HD11 H 1 0.923 0.0078 . 1 . . . . . 81 ILE MD . 52396 1 46 . 1 . 1 81 81 ILE HD12 H 1 0.923 0.0078 . 1 . . . . . 81 ILE MD . 52396 1 47 . 1 . 1 81 81 ILE HD13 H 1 0.923 0.0078 . 1 . . . . . 81 ILE MD . 52396 1 48 . 1 . 1 81 81 ILE CD1 C 13 16.168 0.102 . 1 . . . . . 81 ILE CD1 . 52396 1 49 . 1 . 1 85 85 ILE HD11 H 1 0.59 0.0078 . 1 . . . . . 85 ILE MD . 52396 1 50 . 1 . 1 85 85 ILE HD12 H 1 0.59 0.0078 . 1 . . . . . 85 ILE MD . 52396 1 51 . 1 . 1 85 85 ILE HD13 H 1 0.59 0.0078 . 1 . . . . . 85 ILE MD . 52396 1 52 . 1 . 1 85 85 ILE CD1 C 13 14.912 0.102 . 1 . . . . . 85 ILE CD1 . 52396 1 53 . 1 . 1 102 102 ILE HD11 H 1 0.239 0.0078 . 1 . . . . . 102 ILE MD . 52396 1 54 . 1 . 1 102 102 ILE HD12 H 1 0.239 0.0078 . 1 . . . . . 102 ILE MD . 52396 1 55 . 1 . 1 102 102 ILE HD13 H 1 0.239 0.0078 . 1 . . . . . 102 ILE MD . 52396 1 56 . 1 . 1 102 102 ILE CD1 C 13 13.283 0.102 . 1 . . . . . 102 ILE CD1 . 52396 1 57 . 1 . 1 111 111 ILE HD11 H 1 0.744 0.0078 . 1 . . . . . 111 ILE MD . 52396 1 58 . 1 . 1 111 111 ILE HD12 H 1 0.744 0.0078 . 1 . . . . . 111 ILE MD . 52396 1 59 . 1 . 1 111 111 ILE HD13 H 1 0.744 0.0078 . 1 . . . . . 111 ILE MD . 52396 1 60 . 1 . 1 111 111 ILE CD1 C 13 13.555 0.102 . 1 . . . . . 111 ILE CD1 . 52396 1 61 . 1 . 1 115 115 MET HE1 H 1 1.879 0.0078 . 1 . . . . . 115 MET ME . 52396 1 62 . 1 . 1 115 115 MET HE2 H 1 1.879 0.0078 . 1 . . . . . 115 MET ME . 52396 1 63 . 1 . 1 115 115 MET HE3 H 1 1.879 0.0078 . 1 . . . . . 115 MET ME . 52396 1 64 . 1 . 1 115 115 MET CE C 13 17.14 0.102 . 1 . . . . . 115 MET CE . 52396 1 65 . 1 . 1 126 126 MET HE1 H 1 2.114 0.0078 . 1 . . . . . 126 MET ME . 52396 1 66 . 1 . 1 126 126 MET HE2 H 1 2.114 0.0078 . 1 . . . . . 126 MET ME . 52396 1 67 . 1 . 1 126 126 MET HE3 H 1 2.114 0.0078 . 1 . . . . . 126 MET ME . 52396 1 68 . 1 . 1 126 126 MET CE C 13 17.71 0.102 . 1 . . . . . 126 MET CE . 52396 1 69 . 1 . 1 137 137 ILE HD11 H 1 0.799 0.0078 . 1 . . . . . 137 ILE MD . 52396 1 70 . 1 . 1 137 137 ILE HD12 H 1 0.799 0.0078 . 1 . . . . . 137 ILE MD . 52396 1 71 . 1 . 1 137 137 ILE HD13 H 1 0.799 0.0078 . 1 . . . . . 137 ILE MD . 52396 1 72 . 1 . 1 137 137 ILE CD1 C 13 14.859 0.102 . 1 . . . . . 137 ILE CD1 . 52396 1 73 . 1 . 1 149 149 ILE HD11 H 1 0.556 0.0078 . 1 . . . . . 149 ILE MD . 52396 1 74 . 1 . 1 149 149 ILE HD12 H 1 0.556 0.0078 . 1 . . . . . 149 ILE MD . 52396 1 75 . 1 . 1 149 149 ILE HD13 H 1 0.556 0.0078 . 1 . . . . . 149 ILE MD . 52396 1 76 . 1 . 1 149 149 ILE CD1 C 13 11.681 0.102 . 1 . . . . . 149 ILE CD1 . 52396 1 77 . 1 . 1 150 150 ILE HD11 H 1 0.88 0.0078 . 1 . . . . . 150 ILE MD . 52396 1 78 . 1 . 1 150 150 ILE HD12 H 1 0.88 0.0078 . 1 . . . . . 150 ILE MD . 52396 1 79 . 1 . 1 150 150 ILE HD13 H 1 0.88 0.0078 . 1 . . . . . 150 ILE MD . 52396 1 80 . 1 . 1 150 150 ILE CD1 C 13 13.202 0.102 . 1 . . . . . 150 ILE CD1 . 52396 1 81 . 1 . 1 170 170 MET HE1 H 1 2.137 0.0078 . 1 . . . . . 170 MET ME . 52396 1 82 . 1 . 1 170 170 MET HE2 H 1 2.137 0.0078 . 1 . . . . . 170 MET ME . 52396 1 83 . 1 . 1 170 170 MET HE3 H 1 2.137 0.0078 . 1 . . . . . 170 MET ME . 52396 1 84 . 1 . 1 170 170 MET CE C 13 17.374 0.102 . 1 . . . . . 170 MET CE . 52396 1 85 . 1 . 1 173 173 MET HE1 H 1 1.972 0.0078 . 1 . . . . . 173 MET ME . 52396 1 86 . 1 . 1 173 173 MET HE2 H 1 1.972 0.0078 . 1 . . . . . 173 MET ME . 52396 1 87 . 1 . 1 173 173 MET HE3 H 1 1.972 0.0078 . 1 . . . . . 173 MET ME . 52396 1 88 . 1 . 1 173 173 MET CE C 13 18.535 0.102 . 1 . . . . . 173 MET CE . 52396 1 89 . 1 . 1 181 181 ILE HD11 H 1 0.89 0.0078 . 1 . . . . . 181 ILE MD . 52396 1 90 . 1 . 1 181 181 ILE HD12 H 1 0.89 0.0078 . 1 . . . . . 181 ILE MD . 52396 1 91 . 1 . 1 181 181 ILE HD13 H 1 0.89 0.0078 . 1 . . . . . 181 ILE MD . 52396 1 92 . 1 . 1 181 181 ILE CD1 C 13 13.48 0.102 . 1 . . . . . 181 ILE CD1 . 52396 1 93 . 1 . 1 188 188 ILE HD11 H 1 0.593 0.0078 . 1 . . . . . 188 ILE MD . 52396 1 94 . 1 . 1 188 188 ILE HD12 H 1 0.593 0.0078 . 1 . . . . . 188 ILE MD . 52396 1 95 . 1 . 1 188 188 ILE HD13 H 1 0.593 0.0078 . 1 . . . . . 188 ILE MD . 52396 1 96 . 1 . 1 188 188 ILE CD1 C 13 14.363 0.102 . 1 . . . . . 188 ILE CD1 . 52396 1 97 . 1 . 1 206 206 MET HE1 H 1 2.027 0.0078 . 1 . . . . . 206 MET ME . 52396 1 98 . 1 . 1 206 206 MET HE2 H 1 2.027 0.0078 . 1 . . . . . 206 MET ME . 52396 1 99 . 1 . 1 206 206 MET HE3 H 1 2.027 0.0078 . 1 . . . . . 206 MET ME . 52396 1 100 . 1 . 1 206 206 MET CE C 13 18.556 0.102 . 1 . . . . . 206 MET CE . 52396 1 101 . 1 . 1 213 213 ILE HD11 H 1 0.853 0.0078 . 1 . . . . . 213 ILE MD . 52396 1 102 . 1 . 1 213 213 ILE HD12 H 1 0.853 0.0078 . 1 . . . . . 213 ILE MD . 52396 1 103 . 1 . 1 213 213 ILE HD13 H 1 0.853 0.0078 . 1 . . . . . 213 ILE MD . 52396 1 104 . 1 . 1 213 213 ILE CD1 C 13 13.297 0.102 . 1 . . . . . 213 ILE CD1 . 52396 1 105 . 1 . 1 227 227 ILE HD11 H 1 0.647 0.0078 . 1 . . . . . 227 ILE MD . 52396 1 106 . 1 . 1 227 227 ILE HD12 H 1 0.647 0.0078 . 1 . . . . . 227 ILE MD . 52396 1 107 . 1 . 1 227 227 ILE HD13 H 1 0.647 0.0078 . 1 . . . . . 227 ILE MD . 52396 1 108 . 1 . 1 227 227 ILE CD1 C 13 13.088 0.102 . 1 . . . . . 227 ILE CD1 . 52396 1 109 . 1 . 1 238 238 ILE HD11 H 1 0.704 0.0078 . 1 . . . . . 238 ILE MD . 52396 1 110 . 1 . 1 238 238 ILE HD12 H 1 0.704 0.0078 . 1 . . . . . 238 ILE MD . 52396 1 111 . 1 . 1 238 238 ILE HD13 H 1 0.704 0.0078 . 1 . . . . . 238 ILE MD . 52396 1 112 . 1 . 1 238 238 ILE CD1 C 13 11.565 0.102 . 1 . . . . . 238 ILE CD1 . 52396 1 113 . 1 . 1 242 242 ILE HD11 H 1 0.761 0.0078 . 1 . . . . . 242 ILE MD . 52396 1 114 . 1 . 1 242 242 ILE HD12 H 1 0.761 0.0078 . 1 . . . . . 242 ILE MD . 52396 1 115 . 1 . 1 242 242 ILE HD13 H 1 0.761 0.0078 . 1 . . . . . 242 ILE MD . 52396 1 116 . 1 . 1 242 242 ILE CD1 C 13 13.155 0.102 . 1 . . . . . 242 ILE CD1 . 52396 1 117 . 1 . 1 256 256 MET HE1 H 1 2.19 0.0078 . 1 . . . . . 256 MET ME . 52396 1 118 . 1 . 1 256 256 MET HE2 H 1 2.19 0.0078 . 1 . . . . . 256 MET ME . 52396 1 119 . 1 . 1 256 256 MET HE3 H 1 2.19 0.0078 . 1 . . . . . 256 MET ME . 52396 1 120 . 1 . 1 256 256 MET CE C 13 17.918 0.102 . 1 . . . . . 256 MET CE . 52396 1 121 . 1 . 1 260 260 MET HE1 H 1 1.677 0.0078 . 1 . . . . . 260 MET ME . 52396 1 122 . 1 . 1 260 260 MET HE2 H 1 1.677 0.0078 . 1 . . . . . 260 MET ME . 52396 1 123 . 1 . 1 260 260 MET HE3 H 1 1.677 0.0078 . 1 . . . . . 260 MET ME . 52396 1 124 . 1 . 1 260 260 MET CE C 13 17.142 0.102 . 1 . . . . . 260 MET CE . 52396 1 125 . 1 . 1 285 285 ILE HD11 H 1 0.641 0.0078 . 1 . . . . . 285 ILE MD . 52396 1 126 . 1 . 1 285 285 ILE HD12 H 1 0.641 0.0078 . 1 . . . . . 285 ILE MD . 52396 1 127 . 1 . 1 285 285 ILE HD13 H 1 0.641 0.0078 . 1 . . . . . 285 ILE MD . 52396 1 128 . 1 . 1 285 285 ILE CD1 C 13 13.602 0.102 . 1 . . . . . 285 ILE CD1 . 52396 1 129 . 1 . 1 287 287 MET HE1 H 1 1.66 0.0078 . 1 . . . . . 287 MET ME . 52396 1 130 . 1 . 1 287 287 MET HE2 H 1 1.66 0.0078 . 1 . . . . . 287 MET ME . 52396 1 131 . 1 . 1 287 287 MET HE3 H 1 1.66 0.0078 . 1 . . . . . 287 MET ME . 52396 1 132 . 1 . 1 287 287 MET CE C 13 18.049 0.102 . 1 . . . . . 287 MET CE . 52396 1 133 . 1 . 1 290 290 ILE HD11 H 1 0.741 0.0078 . 1 . . . . . 290 ILE MD . 52396 1 134 . 1 . 1 290 290 ILE HD12 H 1 0.741 0.0078 . 1 . . . . . 290 ILE MD . 52396 1 135 . 1 . 1 290 290 ILE HD13 H 1 0.741 0.0078 . 1 . . . . . 290 ILE MD . 52396 1 136 . 1 . 1 290 290 ILE CD1 C 13 13.426 0.102 . 1 . . . . . 290 ILE CD1 . 52396 1 137 . 1 . 1 293 293 ILE HD11 H 1 0.889 0.0078 . 1 . . . . . 293 ILE MD . 52396 1 138 . 1 . 1 293 293 ILE HD12 H 1 0.889 0.0078 . 1 . . . . . 293 ILE MD . 52396 1 139 . 1 . 1 293 293 ILE HD13 H 1 0.889 0.0078 . 1 . . . . . 293 ILE MD . 52396 1 140 . 1 . 1 293 293 ILE CD1 C 13 14.922 0.102 . 1 . . . . . 293 ILE CD1 . 52396 1 141 . 1 . 1 296 296 MET HE1 H 1 1.857 0.0078 . 1 . . . . . 296 MET ME . 52396 1 142 . 1 . 1 296 296 MET HE2 H 1 1.857 0.0078 . 1 . . . . . 296 MET ME . 52396 1 143 . 1 . 1 296 296 MET HE3 H 1 1.857 0.0078 . 1 . . . . . 296 MET ME . 52396 1 144 . 1 . 1 296 296 MET CE C 13 17.012 0.102 . 1 . . . . . 296 MET CE . 52396 1 145 . 1 . 1 324 324 ILE HD11 H 1 0.391 0.0078 . 1 . . . . . 324 ILE MD . 52396 1 146 . 1 . 1 324 324 ILE HD12 H 1 0.391 0.0078 . 1 . . . . . 324 ILE MD . 52396 1 147 . 1 . 1 324 324 ILE HD13 H 1 0.391 0.0078 . 1 . . . . . 324 ILE MD . 52396 1 148 . 1 . 1 324 324 ILE CD1 C 13 13.558 0.102 . 1 . . . . . 324 ILE CD1 . 52396 1 149 . 1 . 1 326 326 ILE HD11 H 1 0.451 0.0078 . 1 . . . . . 326 ILE MD . 52396 1 150 . 1 . 1 326 326 ILE HD12 H 1 0.451 0.0078 . 1 . . . . . 326 ILE MD . 52396 1 151 . 1 . 1 326 326 ILE HD13 H 1 0.451 0.0078 . 1 . . . . . 326 ILE MD . 52396 1 152 . 1 . 1 326 326 ILE CD1 C 13 10.796 0.102 . 1 . . . . . 326 ILE CD1 . 52396 1 153 . 1 . 1 329 329 MET HE1 H 1 2.029 0.0078 . 1 . . . . . 329 MET ME . 52396 1 154 . 1 . 1 329 329 MET HE2 H 1 2.029 0.0078 . 1 . . . . . 329 MET ME . 52396 1 155 . 1 . 1 329 329 MET HE3 H 1 2.029 0.0078 . 1 . . . . . 329 MET ME . 52396 1 156 . 1 . 1 329 329 MET CE C 13 17.477 0.102 . 1 . . . . . 329 MET CE . 52396 1 157 . 1 . 1 330 330 ILE HD11 H 1 0.689 0.0078 . 1 . . . . . 330 ILE MD . 52396 1 158 . 1 . 1 330 330 ILE HD12 H 1 0.689 0.0078 . 1 . . . . . 330 ILE MD . 52396 1 159 . 1 . 1 330 330 ILE HD13 H 1 0.689 0.0078 . 1 . . . . . 330 ILE MD . 52396 1 160 . 1 . 1 330 330 ILE CD1 C 13 14.519 0.102 . 1 . . . . . 330 ILE CD1 . 52396 1 161 . 1 . 1 339 339 MET HE1 H 1 1.84 0.0078 . 1 . . . . . 339 MET ME . 52396 1 162 . 1 . 1 339 339 MET HE2 H 1 1.84 0.0078 . 1 . . . . . 339 MET ME . 52396 1 163 . 1 . 1 339 339 MET HE3 H 1 1.84 0.0078 . 1 . . . . . 339 MET ME . 52396 1 164 . 1 . 1 339 339 MET CE C 13 17.756 0.102 . 1 . . . . . 339 MET CE . 52396 1 165 . 1 . 1 363 363 ILE HD11 H 1 0.881 0.0078 . 1 . . . . . 363 ILE MD . 52396 1 166 . 1 . 1 363 363 ILE HD12 H 1 0.881 0.0078 . 1 . . . . . 363 ILE MD . 52396 1 167 . 1 . 1 363 363 ILE HD13 H 1 0.881 0.0078 . 1 . . . . . 363 ILE MD . 52396 1 168 . 1 . 1 363 363 ILE CD1 C 13 13.841 0.102 . 1 . . . . . 363 ILE CD1 . 52396 1 169 . 1 . 1 380 380 MET HE1 H 1 1.998 0.0078 . 1 . . . . . 380 MET ME . 52396 1 170 . 1 . 1 380 380 MET HE2 H 1 1.998 0.0078 . 1 . . . . . 380 MET ME . 52396 1 171 . 1 . 1 380 380 MET HE3 H 1 1.998 0.0078 . 1 . . . . . 380 MET ME . 52396 1 172 . 1 . 1 380 380 MET CE C 13 17.143 0.102 . 1 . . . . . 380 MET CE . 52396 1 173 . 1 . 1 381 381 MET HE1 H 1 1.94 0.0078 . 1 . . . . . 381 MET ME . 52396 1 174 . 1 . 1 381 381 MET HE2 H 1 1.94 0.0078 . 1 . . . . . 381 MET ME . 52396 1 175 . 1 . 1 381 381 MET HE3 H 1 1.94 0.0078 . 1 . . . . . 381 MET ME . 52396 1 176 . 1 . 1 381 381 MET CE C 13 20.418 0.102 . 1 . . . . . 381 MET CE . 52396 1 177 . 1 . 1 385 385 MET HE1 H 1 2.085 0.0078 . 1 . . . . . 385 MET ME . 52396 1 178 . 1 . 1 385 385 MET HE2 H 1 2.085 0.0078 . 1 . . . . . 385 MET ME . 52396 1 179 . 1 . 1 385 385 MET HE3 H 1 2.085 0.0078 . 1 . . . . . 385 MET ME . 52396 1 180 . 1 . 1 385 385 MET CE C 13 17.581 0.102 . 1 . . . . . 385 MET CE . 52396 1 181 . 1 . 1 389 389 ILE HD11 H 1 0.6 0.0078 . 1 . . . . . 389 ILE MD . 52396 1 182 . 1 . 1 389 389 ILE HD12 H 1 0.6 0.0078 . 1 . . . . . 389 ILE MD . 52396 1 183 . 1 . 1 389 389 ILE HD13 H 1 0.6 0.0078 . 1 . . . . . 389 ILE MD . 52396 1 184 . 1 . 1 389 389 ILE CD1 C 13 13.942 0.102 . 1 . . . . . 389 ILE CD1 . 52396 1 185 . 1 . 1 406 406 MET HE1 H 1 1.736 0.0078 . 1 . . . . . 406 MET ME . 52396 1 186 . 1 . 1 406 406 MET HE2 H 1 1.736 0.0078 . 1 . . . . . 406 MET ME . 52396 1 187 . 1 . 1 406 406 MET HE3 H 1 1.736 0.0078 . 1 . . . . . 406 MET ME . 52396 1 188 . 1 . 1 406 406 MET CE C 13 20.425 0.102 . 1 . . . . . 406 MET CE . 52396 1 189 . 1 . 1 434 434 MET HE1 H 1 1.862 0.0078 . 1 . . . . . 434 MET ME . 52396 1 190 . 1 . 1 434 434 MET HE2 H 1 1.862 0.0078 . 1 . . . . . 434 MET ME . 52396 1 191 . 1 . 1 434 434 MET HE3 H 1 1.862 0.0078 . 1 . . . . . 434 MET ME . 52396 1 192 . 1 . 1 434 434 MET CE C 13 17.442 0.102 . 1 . . . . . 434 MET CE . 52396 1 193 . 1 . 1 446 446 MET HE1 H 1 2.137 0.0078 . 1 . . . . . 446 MET ME . 52396 1 194 . 1 . 1 446 446 MET HE2 H 1 2.137 0.0078 . 1 . . . . . 446 MET ME . 52396 1 195 . 1 . 1 446 446 MET HE3 H 1 2.137 0.0078 . 1 . . . . . 446 MET ME . 52396 1 196 . 1 . 1 446 446 MET CE C 13 17.844 0.102 . 1 . . . . . 446 MET CE . 52396 1 stop_ save_