data_31074 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31074 _Entry.Title ; Temperature-dependent structures of tau aggregates ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-11 _Entry.Accession_date 2023-02-11 _Entry.Last_release_date 2023-02-23 _Entry.Original_release_date 2023-02-23 _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 'SOLID-STATE NMR' _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 N. 'El Mammeri' N. . . . 31074 2 P. Duan P. . . . 31074 3 A. Dregni A. J. . . 31074 4 M. Hong M. . . . 31074 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN FIBRIL' . 31074 'amyloid fibril' . 31074 tau . 31074 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31074 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 176 31074 '15N chemical shifts' 47 31074 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 . . 2023-05-31 . original BMRB . 31074 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8G54 'BMRB Entry Tracking System' 31074 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31074 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Influence of Fibril Growth Rates on the Structure of Tau Aggregates ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 N. 'El Mammeri' N. . . . 31074 1 2 P. Duan P. . . . 31074 1 3 A. Dregni A. J. . . 31074 1 4 M. Hong M. . . . 31074 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31074 _Assembly.ID 1 _Assembly.Name 'Microtubule-associated protein tau' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 unit_1 1 $entity_1 A A yes . . . . . . 31074 1 2 unit_2 1 $entity_1 B B yes . . . . . . 31074 1 3 unit_3 1 $entity_1 C C yes . . . . . . 31074 1 4 unit_4 1 $entity_1 D D yes . . . . . . 31074 1 5 unit_5 1 $entity_1 E E yes . . . . . . 31074 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31074 _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 A,B,C,D,E _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SSPGSPGTPGSRSRTPSLPT PPTREPKKVAVVRTPPKSPS SAKSRLQTAPVPMPDLKNVK SKIGSTENLKHQPGGGKVQI INKKLDLSNVQSKCGSKDNI KHVPGGGSVQIVYKPVDLSK VTSKCGSLGNIHHKPGGGQV EVKSEKLDFKDRVQSKIGSL DNITHVPGGGNKKIETHKLT FRENAKAKTDHGAEIVYKSP VV ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 202 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21451.641 _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 'Neurofibrillary tangle protein' common 31074 1 PHF-tau common 31074 1 'Paired helical filament-tau' common 31074 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 1 198 SER . 31074 1 2 199 SER . 31074 1 3 200 PRO . 31074 1 4 201 GLY . 31074 1 5 202 SER . 31074 1 6 203 PRO . 31074 1 7 204 GLY . 31074 1 8 205 THR . 31074 1 9 206 PRO . 31074 1 10 207 GLY . 31074 1 11 208 SER . 31074 1 12 209 ARG . 31074 1 13 210 SER . 31074 1 14 211 ARG . 31074 1 15 212 THR . 31074 1 16 213 PRO . 31074 1 17 214 SER . 31074 1 18 215 LEU . 31074 1 19 216 PRO . 31074 1 20 217 THR . 31074 1 21 218 PRO . 31074 1 22 219 PRO . 31074 1 23 220 THR . 31074 1 24 221 ARG . 31074 1 25 222 GLU . 31074 1 26 223 PRO . 31074 1 27 224 LYS . 31074 1 28 225 LYS . 31074 1 29 226 VAL . 31074 1 30 227 ALA . 31074 1 31 228 VAL . 31074 1 32 229 VAL . 31074 1 33 230 ARG . 31074 1 34 231 THR . 31074 1 35 232 PRO . 31074 1 36 233 PRO . 31074 1 37 234 LYS . 31074 1 38 235 SER . 31074 1 39 236 PRO . 31074 1 40 237 SER . 31074 1 41 238 SER . 31074 1 42 239 ALA . 31074 1 43 240 LYS . 31074 1 44 241 SER . 31074 1 45 242 ARG . 31074 1 46 243 LEU . 31074 1 47 244 GLN . 31074 1 48 245 THR . 31074 1 49 246 ALA . 31074 1 50 247 PRO . 31074 1 51 248 VAL . 31074 1 52 249 PRO . 31074 1 53 250 MET . 31074 1 54 251 PRO . 31074 1 55 252 ASP . 31074 1 56 253 LEU . 31074 1 57 254 LYS . 31074 1 58 255 ASN . 31074 1 59 256 VAL . 31074 1 60 257 LYS . 31074 1 61 258 SER . 31074 1 62 259 LYS . 31074 1 63 260 ILE . 31074 1 64 261 GLY . 31074 1 65 262 SER . 31074 1 66 263 THR . 31074 1 67 264 GLU . 31074 1 68 265 ASN . 31074 1 69 266 LEU . 31074 1 70 267 LYS . 31074 1 71 268 HIS . 31074 1 72 269 GLN . 31074 1 73 270 PRO . 31074 1 74 271 GLY . 31074 1 75 272 GLY . 31074 1 76 273 GLY . 31074 1 77 274 LYS . 31074 1 78 275 VAL . 31074 1 79 276 GLN . 31074 1 80 277 ILE . 31074 1 81 278 ILE . 31074 1 82 279 ASN . 31074 1 83 280 LYS . 31074 1 84 281 LYS . 31074 1 85 282 LEU . 31074 1 86 283 ASP . 31074 1 87 284 LEU . 31074 1 88 285 SER . 31074 1 89 286 ASN . 31074 1 90 287 VAL . 31074 1 91 288 GLN . 31074 1 92 289 SER . 31074 1 93 290 LYS . 31074 1 94 291 CYS . 31074 1 95 292 GLY . 31074 1 96 293 SER . 31074 1 97 294 LYS . 31074 1 98 295 ASP . 31074 1 99 296 ASN . 31074 1 100 297 ILE . 31074 1 101 298 LYS . 31074 1 102 299 HIS . 31074 1 103 300 VAL . 31074 1 104 301 PRO . 31074 1 105 302 GLY . 31074 1 106 303 GLY . 31074 1 107 304 GLY . 31074 1 108 305 SER . 31074 1 109 306 VAL . 31074 1 110 307 GLN . 31074 1 111 308 ILE . 31074 1 112 309 VAL . 31074 1 113 310 TYR . 31074 1 114 311 LYS . 31074 1 115 312 PRO . 31074 1 116 313 VAL . 31074 1 117 314 ASP . 31074 1 118 315 LEU . 31074 1 119 316 SER . 31074 1 120 317 LYS . 31074 1 121 318 VAL . 31074 1 122 319 THR . 31074 1 123 320 SER . 31074 1 124 321 LYS . 31074 1 125 322 CYS . 31074 1 126 323 GLY . 31074 1 127 324 SER . 31074 1 128 325 LEU . 31074 1 129 326 GLY . 31074 1 130 327 ASN . 31074 1 131 328 ILE . 31074 1 132 329 HIS . 31074 1 133 330 HIS . 31074 1 134 331 LYS . 31074 1 135 332 PRO . 31074 1 136 333 GLY . 31074 1 137 334 GLY . 31074 1 138 335 GLY . 31074 1 139 336 GLN . 31074 1 140 337 VAL . 31074 1 141 338 GLU . 31074 1 142 339 VAL . 31074 1 143 340 LYS . 31074 1 144 341 SER . 31074 1 145 342 GLU . 31074 1 146 343 LYS . 31074 1 147 344 LEU . 31074 1 148 345 ASP . 31074 1 149 346 PHE . 31074 1 150 347 LYS . 31074 1 151 348 ASP . 31074 1 152 349 ARG . 31074 1 153 350 VAL . 31074 1 154 351 GLN . 31074 1 155 352 SER . 31074 1 156 353 LYS . 31074 1 157 354 ILE . 31074 1 158 355 GLY . 31074 1 159 356 SER . 31074 1 160 357 LEU . 31074 1 161 358 ASP . 31074 1 162 359 ASN . 31074 1 163 360 ILE . 31074 1 164 361 THR . 31074 1 165 362 HIS . 31074 1 166 363 VAL . 31074 1 167 364 PRO . 31074 1 168 365 GLY . 31074 1 169 366 GLY . 31074 1 170 367 GLY . 31074 1 171 368 ASN . 31074 1 172 369 LYS . 31074 1 173 370 LYS . 31074 1 174 371 ILE . 31074 1 175 372 GLU . 31074 1 176 373 THR . 31074 1 177 374 HIS . 31074 1 178 375 LYS . 31074 1 179 376 LEU . 31074 1 180 377 THR . 31074 1 181 378 PHE . 31074 1 182 379 ARG . 31074 1 183 380 GLU . 31074 1 184 381 ASN . 31074 1 185 382 ALA . 31074 1 186 383 LYS . 31074 1 187 384 ALA . 31074 1 188 385 LYS . 31074 1 189 386 THR . 31074 1 190 387 ASP . 31074 1 191 388 HIS . 31074 1 192 389 GLY . 31074 1 193 390 ALA . 31074 1 194 391 GLU . 31074 1 195 392 ILE . 31074 1 196 393 VAL . 31074 1 197 394 TYR . 31074 1 198 395 LYS . 31074 1 199 396 SER . 31074 1 200 397 PRO . 31074 1 201 398 VAL . 31074 1 202 399 VAL . 31074 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 . SER 1 1 31074 1 . SER 2 2 31074 1 . PRO 3 3 31074 1 . GLY 4 4 31074 1 . SER 5 5 31074 1 . PRO 6 6 31074 1 . GLY 7 7 31074 1 . THR 8 8 31074 1 . PRO 9 9 31074 1 . GLY 10 10 31074 1 . SER 11 11 31074 1 . ARG 12 12 31074 1 . SER 13 13 31074 1 . ARG 14 14 31074 1 . THR 15 15 31074 1 . PRO 16 16 31074 1 . SER 17 17 31074 1 . LEU 18 18 31074 1 . PRO 19 19 31074 1 . THR 20 20 31074 1 . PRO 21 21 31074 1 . PRO 22 22 31074 1 . THR 23 23 31074 1 . ARG 24 24 31074 1 . GLU 25 25 31074 1 . PRO 26 26 31074 1 . LYS 27 27 31074 1 . LYS 28 28 31074 1 . VAL 29 29 31074 1 . ALA 30 30 31074 1 . VAL 31 31 31074 1 . VAL 32 32 31074 1 . ARG 33 33 31074 1 . THR 34 34 31074 1 . PRO 35 35 31074 1 . PRO 36 36 31074 1 . LYS 37 37 31074 1 . SER 38 38 31074 1 . PRO 39 39 31074 1 . SER 40 40 31074 1 . SER 41 41 31074 1 . ALA 42 42 31074 1 . LYS 43 43 31074 1 . SER 44 44 31074 1 . ARG 45 45 31074 1 . LEU 46 46 31074 1 . GLN 47 47 31074 1 . THR 48 48 31074 1 . ALA 49 49 31074 1 . PRO 50 50 31074 1 . VAL 51 51 31074 1 . PRO 52 52 31074 1 . MET 53 53 31074 1 . PRO 54 54 31074 1 . ASP 55 55 31074 1 . LEU 56 56 31074 1 . LYS 57 57 31074 1 . ASN 58 58 31074 1 . VAL 59 59 31074 1 . LYS 60 60 31074 1 . SER 61 61 31074 1 . LYS 62 62 31074 1 . ILE 63 63 31074 1 . GLY 64 64 31074 1 . SER 65 65 31074 1 . THR 66 66 31074 1 . GLU 67 67 31074 1 . ASN 68 68 31074 1 . LEU 69 69 31074 1 . LYS 70 70 31074 1 . HIS 71 71 31074 1 . GLN 72 72 31074 1 . PRO 73 73 31074 1 . GLY 74 74 31074 1 . GLY 75 75 31074 1 . GLY 76 76 31074 1 . LYS 77 77 31074 1 . VAL 78 78 31074 1 . GLN 79 79 31074 1 . ILE 80 80 31074 1 . ILE 81 81 31074 1 . ASN 82 82 31074 1 . LYS 83 83 31074 1 . LYS 84 84 31074 1 . LEU 85 85 31074 1 . ASP 86 86 31074 1 . LEU 87 87 31074 1 . SER 88 88 31074 1 . ASN 89 89 31074 1 . VAL 90 90 31074 1 . GLN 91 91 31074 1 . SER 92 92 31074 1 . LYS 93 93 31074 1 . CYS 94 94 31074 1 . GLY 95 95 31074 1 . SER 96 96 31074 1 . LYS 97 97 31074 1 . ASP 98 98 31074 1 . ASN 99 99 31074 1 . ILE 100 100 31074 1 . LYS 101 101 31074 1 . HIS 102 102 31074 1 . VAL 103 103 31074 1 . PRO 104 104 31074 1 . GLY 105 105 31074 1 . GLY 106 106 31074 1 . GLY 107 107 31074 1 . SER 108 108 31074 1 . VAL 109 109 31074 1 . GLN 110 110 31074 1 . ILE 111 111 31074 1 . VAL 112 112 31074 1 . TYR 113 113 31074 1 . LYS 114 114 31074 1 . PRO 115 115 31074 1 . VAL 116 116 31074 1 . ASP 117 117 31074 1 . LEU 118 118 31074 1 . SER 119 119 31074 1 . LYS 120 120 31074 1 . VAL 121 121 31074 1 . THR 122 122 31074 1 . SER 123 123 31074 1 . LYS 124 124 31074 1 . CYS 125 125 31074 1 . GLY 126 126 31074 1 . SER 127 127 31074 1 . LEU 128 128 31074 1 . GLY 129 129 31074 1 . ASN 130 130 31074 1 . ILE 131 131 31074 1 . HIS 132 132 31074 1 . HIS 133 133 31074 1 . LYS 134 134 31074 1 . PRO 135 135 31074 1 . GLY 136 136 31074 1 . GLY 137 137 31074 1 . GLY 138 138 31074 1 . GLN 139 139 31074 1 . VAL 140 140 31074 1 . GLU 141 141 31074 1 . VAL 142 142 31074 1 . LYS 143 143 31074 1 . SER 144 144 31074 1 . GLU 145 145 31074 1 . LYS 146 146 31074 1 . LEU 147 147 31074 1 . ASP 148 148 31074 1 . PHE 149 149 31074 1 . LYS 150 150 31074 1 . ASP 151 151 31074 1 . ARG 152 152 31074 1 . VAL 153 153 31074 1 . GLN 154 154 31074 1 . SER 155 155 31074 1 . LYS 156 156 31074 1 . ILE 157 157 31074 1 . GLY 158 158 31074 1 . SER 159 159 31074 1 . LEU 160 160 31074 1 . ASP 161 161 31074 1 . ASN 162 162 31074 1 . ILE 163 163 31074 1 . THR 164 164 31074 1 . HIS 165 165 31074 1 . VAL 166 166 31074 1 . PRO 167 167 31074 1 . GLY 168 168 31074 1 . GLY 169 169 31074 1 . GLY 170 170 31074 1 . ASN 171 171 31074 1 . LYS 172 172 31074 1 . LYS 173 173 31074 1 . ILE 174 174 31074 1 . GLU 175 175 31074 1 . THR 176 176 31074 1 . HIS 177 177 31074 1 . LYS 178 178 31074 1 . LEU 179 179 31074 1 . THR 180 180 31074 1 . PHE 181 181 31074 1 . ARG 182 182 31074 1 . GLU 183 183 31074 1 . ASN 184 184 31074 1 . ALA 185 185 31074 1 . LYS 186 186 31074 1 . ALA 187 187 31074 1 . LYS 188 188 31074 1 . THR 189 189 31074 1 . ASP 190 190 31074 1 . HIS 191 191 31074 1 . GLY 192 192 31074 1 . ALA 193 193 31074 1 . GLU 194 194 31074 1 . ILE 195 195 31074 1 . VAL 196 196 31074 1 . TYR 197 197 31074 1 . LYS 198 198 31074 1 . SER 199 199 31074 1 . PRO 200 200 31074 1 . VAL 201 201 31074 1 . VAL 202 202 31074 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31074 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'MAPT, MAPTL, MTBT1, TAU' . 31074 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 31074 _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' . . 562 Escherichia coli . . . . . . . . . . 31074 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31074 _Sample.ID 1 _Sample.Name . _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 'Microtubule-associated protein tau' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 5 . . uM . . . . 31074 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 31074 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 135 . mM 31074 1 pH 7.4 . pH 31074 1 pressure 1 . atm 31074 1 temperature 295 . K 31074 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31074 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31074 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31074 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31074 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31074 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31074 2 'structure calculation' . 31074 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31074 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31074 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31074 3 'peak picking' . 31074 3 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 31074 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31074 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE II' . 800 . . . 31074 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 31074 _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 CC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31074 1 2 '2D NCA' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31074 1 3 '3D CCC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31074 1 4 '3D NCACX' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31074 1 5 '2D NCOCX' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31074 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 31074 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31074 1 N 15 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31074 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 31074 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D CC' . . . 31074 1 2 '2D NCA' . . . 31074 1 3 '3D CCC' . . . 31074 1 4 '3D NCACX' . . . 31074 1 5 '2D NCOCX' . . . 31074 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 79 79 GLN CB C 13 31.659 . . . . . . . A 276 GLN CB . 31074 1 2 . 1 . 1 79 79 GLN CG C 13 32.826 . . . . . . . A 276 GLN CG . 31074 1 3 . 1 . 1 79 79 GLN CD C 13 177.483 . . . . . . . A 276 GLN CD . 31074 1 4 . 1 . 1 79 79 GLN N N 15 129.856 . . . . . . . A 276 GLN N . 31074 1 5 . 1 . 1 80 80 ILE C C 13 171.612 . . . . . . . A 277 ILE C . 31074 1 6 . 1 . 1 80 80 ILE CA C 13 57.688 . . . . . . . A 277 ILE CA . 31074 1 7 . 1 . 1 80 80 ILE CB C 13 40.08 . . . . . . . A 277 ILE CB . 31074 1 8 . 1 . 1 80 80 ILE CG1 C 13 25.948 . . . . . . . A 277 ILE CG1 . 31074 1 9 . 1 . 1 80 80 ILE CG2 C 13 15.749 . . . . . . . A 277 ILE CG2 . 31074 1 10 . 1 . 1 80 80 ILE CD1 C 13 13.907 . . . . . . . A 277 ILE CD1 . 31074 1 11 . 1 . 1 80 80 ILE N N 15 126.721 . . . . . . . A 277 ILE N . 31074 1 12 . 1 . 1 81 81 ILE C C 13 171.134 . . . . . . . A 278 ILE C . 31074 1 13 . 1 . 1 81 81 ILE CA C 13 57.473 . . . . . . . A 278 ILE CA . 31074 1 14 . 1 . 1 81 81 ILE CB C 13 38.534 . . . . . . . A 278 ILE CB . 31074 1 15 . 1 . 1 81 81 ILE CG1 C 13 25.848 . . . . . . . A 278 ILE CG1 . 31074 1 16 . 1 . 1 81 81 ILE CG2 C 13 15.577 . . . . . . . A 278 ILE CG2 . 31074 1 17 . 1 . 1 81 81 ILE CD1 C 13 10.71 . . . . . . . A 278 ILE CD1 . 31074 1 18 . 1 . 1 81 81 ILE N N 15 127.261 . . . . . . . A 278 ILE N . 31074 1 19 . 1 . 1 82 82 ASN C C 13 170.534 . . . . . . . A 279 ASN C . 31074 1 20 . 1 . 1 82 82 ASN CA C 13 50.091 . . . . . . . A 279 ASN CA . 31074 1 21 . 1 . 1 82 82 ASN CB C 13 38.754 . . . . . . . A 279 ASN CB . 31074 1 22 . 1 . 1 82 82 ASN CG C 13 174.155 . . . . . . . A 279 ASN CG . 31074 1 23 . 1 . 1 82 82 ASN N N 15 127.136 . . . . . . . A 279 ASN N . 31074 1 24 . 1 . 1 82 82 ASN ND2 N 15 116.74 . . . . . . . A 279 ASN ND2 . 31074 1 25 . 1 . 1 83 83 LYS C C 13 173.024 . . . . . . . A 280 LYS C . 31074 1 26 . 1 . 1 83 83 LYS CA C 13 52.058 . . . . . . . A 280 LYS CA . 31074 1 27 . 1 . 1 83 83 LYS CB C 13 35.439 . . . . . . . A 280 LYS CB . 31074 1 28 . 1 . 1 83 83 LYS CG C 13 24.044 . . . . . . . A 280 LYS CG . 31074 1 29 . 1 . 1 83 83 LYS CD C 13 28.128 . . . . . . . A 280 LYS CD . 31074 1 30 . 1 . 1 83 83 LYS N N 15 123.178 . . . . . . . A 280 LYS N . 31074 1 31 . 1 . 1 84 84 LYS C C 13 172.876 . . . . . . . A 281 LYS C . 31074 1 32 . 1 . 1 84 84 LYS CA C 13 55.342 . . . . . . . A 281 LYS CA . 31074 1 33 . 1 . 1 84 84 LYS CB C 13 33.668 . . . . . . . A 281 LYS CB . 31074 1 34 . 1 . 1 84 84 LYS CG C 13 24.456 . . . . . . . A 281 LYS CG . 31074 1 35 . 1 . 1 84 84 LYS CD C 13 27.217 . . . . . . . A 281 LYS CD . 31074 1 36 . 1 . 1 84 84 LYS N N 15 124.027 . . . . . . . A 281 LYS N . 31074 1 37 . 1 . 1 85 85 LEU C C 13 173.355 . . . . . . . A 282 LEU C . 31074 1 38 . 1 . 1 85 85 LEU CA C 13 51.668 . . . . . . . A 282 LEU CA . 31074 1 39 . 1 . 1 85 85 LEU CB C 13 41.748 . . . . . . . A 282 LEU CB . 31074 1 40 . 1 . 1 85 85 LEU CG C 13 27.013 . . . . . . . A 282 LEU CG . 31074 1 41 . 1 . 1 85 85 LEU CD2 C 13 23.487 . . . . . . . A 282 LEU CD2 . 31074 1 42 . 1 . 1 85 85 LEU N N 15 122.408 . . . . . . . A 282 LEU N . 31074 1 43 . 1 . 1 86 86 ASP C C 13 174.134 . . . . . . . A 283 ASP C . 31074 1 44 . 1 . 1 86 86 ASP CA C 13 50.753 . . . . . . . A 283 ASP CA . 31074 1 45 . 1 . 1 86 86 ASP CB C 13 42.553 . . . . . . . A 283 ASP CB . 31074 1 46 . 1 . 1 86 86 ASP CG C 13 177.688 . . . . . . . A 283 ASP CG . 31074 1 47 . 1 . 1 86 86 ASP N N 15 123.586 . . . . . . . A 283 ASP N . 31074 1 48 . 1 . 1 87 87 LEU C C 13 172.43 . . . . . . . A 284 LEU C . 31074 1 49 . 1 . 1 87 87 LEU CA C 13 53.991 . . . . . . . A 284 LEU CA . 31074 1 50 . 1 . 1 87 87 LEU CB C 13 39.035 . . . . . . . A 284 LEU CB . 31074 1 51 . 1 . 1 87 87 LEU CG C 13 25.368 . . . . . . . A 284 LEU CG . 31074 1 52 . 1 . 1 87 87 LEU CD1 C 13 23.544 . . . . . . . A 284 LEU CD1 . 31074 1 53 . 1 . 1 87 87 LEU CD2 C 13 23.635 . . . . . . . A 284 LEU CD2 . 31074 1 54 . 1 . 1 87 87 LEU N N 15 127.285 . . . . . . . A 284 LEU N . 31074 1 55 . 1 . 1 88 88 SER C C 13 168.644 . . . . . . . A 285 SER C . 31074 1 56 . 1 . 1 88 88 SER CA C 13 57.16 . . . . . . . A 285 SER CA . 31074 1 57 . 1 . 1 88 88 SER CB C 13 65.985 . . . . . . . A 285 SER CB . 31074 1 58 . 1 . 1 88 88 SER N N 15 107.104 . . . . . . . A 285 SER N . 31074 1 59 . 1 . 1 89 89 ASN C C 13 170.626 . . . . . . . A 286 ASN C . 31074 1 60 . 1 . 1 89 89 ASN CA C 13 50.262 . . . . . . . A 286 ASN CA . 31074 1 61 . 1 . 1 89 89 ASN CB C 13 40.05 . . . . . . . A 286 ASN CB . 31074 1 62 . 1 . 1 89 89 ASN CG C 13 173.801 . . . . . . . A 286 ASN CG . 31074 1 63 . 1 . 1 89 89 ASN N N 15 125.649 . . . . . . . A 286 ASN N . 31074 1 64 . 1 . 1 89 89 ASN ND2 N 15 117.137 . . . . . . . A 286 ASN ND2 . 31074 1 65 . 1 . 1 90 90 VAL C C 13 172.244 . . . . . . . A 287 VAL C . 31074 1 66 . 1 . 1 90 90 VAL CA C 13 58.219 . . . . . . . A 287 VAL CA . 31074 1 67 . 1 . 1 90 90 VAL CB C 13 34.498 . . . . . . . A 287 VAL CB . 31074 1 68 . 1 . 1 90 90 VAL CG1 C 13 20.731 . . . . . . . A 287 VAL CG1 . 31074 1 69 . 1 . 1 90 90 VAL CG2 C 13 18.777 . . . . . . . A 287 VAL CG2 . 31074 1 70 . 1 . 1 90 90 VAL N N 15 125.285 . . . . . . . A 287 VAL N . 31074 1 71 . 1 . 1 91 91 GLN C C 13 174.881 . . . . . . . A 288 GLN C . 31074 1 72 . 1 . 1 91 91 GLN CA C 13 54.153 . . . . . . . A 288 GLN CA . 31074 1 73 . 1 . 1 91 91 GLN CB C 13 31.15 . . . . . . . A 288 GLN CB . 31074 1 74 . 1 . 1 91 91 GLN CG C 13 34.575 . . . . . . . A 288 GLN CG . 31074 1 75 . 1 . 1 91 91 GLN CD C 13 178.048 . . . . . . . A 288 GLN CD . 31074 1 76 . 1 . 1 91 91 GLN N N 15 124.143 . . . . . . . A 288 GLN N . 31074 1 77 . 1 . 1 91 91 GLN NE2 N 15 116.976 . . . . . . . A 288 GLN NE2 . 31074 1 78 . 1 . 1 92 92 SER C C 13 171.637 . . . . . . . A 289 SER C . 31074 1 79 . 1 . 1 92 92 SER CA C 13 54.279 . . . . . . . A 289 SER CA . 31074 1 80 . 1 . 1 92 92 SER CB C 13 63.842 . . . . . . . A 289 SER CB . 31074 1 81 . 1 . 1 92 92 SER N N 15 115.252 . . . . . . . A 289 SER N . 31074 1 82 . 1 . 1 93 93 LYS C C 13 173 . . . . . . . A 290 LYS C . 31074 1 83 . 1 . 1 93 93 LYS CA C 13 53.385 . . . . . . . A 290 LYS CA . 31074 1 84 . 1 . 1 93 93 LYS CB C 13 30.484 . . . . . . . A 290 LYS CB . 31074 1 85 . 1 . 1 93 93 LYS CG C 13 26.106 . . . . . . . A 290 LYS CG . 31074 1 86 . 1 . 1 93 93 LYS N N 15 129.928 . . . . . . . A 290 LYS N . 31074 1 87 . 1 . 1 94 94 CYS C C 13 172.13 . . . . . . . A 291 CYS C . 31074 1 88 . 1 . 1 94 94 CYS CA C 13 56.693 . . . . . . . A 291 CYS CA . 31074 1 89 . 1 . 1 94 94 CYS CB C 13 28.633 . . . . . . . A 291 CYS CB . 31074 1 90 . 1 . 1 94 94 CYS N N 15 115.192 . . . . . . . A 291 CYS N . 31074 1 91 . 1 . 1 95 95 GLY C C 13 170.82 . . . . . . . A 292 GLY C . 31074 1 92 . 1 . 1 95 95 GLY CA C 13 42.949 . . . . . . . A 292 GLY CA . 31074 1 93 . 1 . 1 95 95 GLY N N 15 113.294 . . . . . . . A 292 GLY N . 31074 1 94 . 1 . 1 96 96 SER C C 13 172.026 . . . . . . . A 293 SER C . 31074 1 95 . 1 . 1 96 96 SER CA C 13 54.555 . . . . . . . A 293 SER CA . 31074 1 96 . 1 . 1 96 96 SER CB C 13 64.745 . . . . . . . A 293 SER CB . 31074 1 97 . 1 . 1 96 96 SER N N 15 118.101 . . . . . . . A 293 SER N . 31074 1 98 . 1 . 1 97 97 LYS C C 13 172.621 . . . . . . . A 294 LYS C . 31074 1 99 . 1 . 1 97 97 LYS CA C 13 54.234 . . . . . . . A 294 LYS CA . 31074 1 100 . 1 . 1 97 97 LYS CB C 13 32.714 . . . . . . . A 294 LYS CB . 31074 1 101 . 1 . 1 97 97 LYS CG C 13 23.863 . . . . . . . A 294 LYS CG . 31074 1 102 . 1 . 1 97 97 LYS CD C 13 28.082 . . . . . . . A 294 LYS CD . 31074 1 103 . 1 . 1 97 97 LYS N N 15 124.679 . . . . . . . A 294 LYS N . 31074 1 104 . 1 . 1 98 98 ASP C C 13 171.72 . . . . . . . A 295 ASP C . 31074 1 105 . 1 . 1 98 98 ASP CA C 13 51.461 . . . . . . . A 295 ASP CA . 31074 1 106 . 1 . 1 98 98 ASP CB C 13 43.357 . . . . . . . A 295 ASP CB . 31074 1 107 . 1 . 1 98 98 ASP CG C 13 181.488 . . . . . . . A 295 ASP CG . 31074 1 108 . 1 . 1 98 98 ASP N N 15 126.815 . . . . . . . A 295 ASP N . 31074 1 109 . 1 . 1 99 99 ASN C C 13 171.687 . . . . . . . A 296 ASN C . 31074 1 110 . 1 . 1 99 99 ASN CA C 13 50.717 . . . . . . . A 296 ASN CA . 31074 1 111 . 1 . 1 99 99 ASN CB C 13 41.618 . . . . . . . A 296 ASN CB . 31074 1 112 . 1 . 1 99 99 ASN CG C 13 174.881 . . . . . . . A 296 ASN CG . 31074 1 113 . 1 . 1 99 99 ASN N N 15 121.006 . . . . . . . A 296 ASN N . 31074 1 114 . 1 . 1 100 100 ILE CA C 13 58.654 . . . . . . . A 297 ILE CA . 31074 1 115 . 1 . 1 100 100 ILE CB C 13 38.994 . . . . . . . A 297 ILE CB . 31074 1 116 . 1 . 1 100 100 ILE CG1 C 13 24.797 . . . . . . . A 297 ILE CG1 . 31074 1 117 . 1 . 1 100 100 ILE CG2 C 13 15.635 . . . . . . . A 297 ILE CG2 . 31074 1 118 . 1 . 1 100 100 ILE CD1 C 13 11.949 . . . . . . . A 297 ILE CD1 . 31074 1 119 . 1 . 1 100 100 ILE N N 15 122.068 . . . . . . . A 297 ILE N . 31074 1 120 . 1 . 1 103 103 VAL C C 13 172.244 . . . . . . . A 300 VAL C . 31074 1 121 . 1 . 1 103 103 VAL CA C 13 57.882 . . . . . . . A 300 VAL CA . 31074 1 122 . 1 . 1 103 103 VAL CB C 13 30.499 . . . . . . . A 300 VAL CB . 31074 1 123 . 1 . 1 103 103 VAL N N 15 120.786 . . . . . . . A 300 VAL N . 31074 1 124 . 1 . 1 104 104 PRO C C 13 173.448 . . . . . . . A 301 PRO C . 31074 1 125 . 1 . 1 104 104 PRO CA C 13 61.563 . . . . . . . A 301 PRO CA . 31074 1 126 . 1 . 1 104 104 PRO CB C 13 30.567 . . . . . . . A 301 PRO CB . 31074 1 127 . 1 . 1 104 104 PRO CG C 13 25.969 . . . . . . . A 301 PRO CG . 31074 1 128 . 1 . 1 104 104 PRO CD C 13 48.998 . . . . . . . A 301 PRO CD . 31074 1 129 . 1 . 1 104 104 PRO N N 15 134.403 . . . . . . . A 301 PRO N . 31074 1 130 . 1 . 1 105 105 GLY C C 13 170.134 . . . . . . . A 302 GLY C . 31074 1 131 . 1 . 1 105 105 GLY CA C 13 43.636 . . . . . . . A 302 GLY CA . 31074 1 132 . 1 . 1 105 105 GLY N N 15 105.772 . . . . . . . A 302 GLY N . 31074 1 133 . 1 . 1 106 106 GLY C C 13 173.099 . . . . . . . A 303 GLY C . 31074 1 134 . 1 . 1 106 106 GLY CA C 13 43.376 . . . . . . . A 303 GLY CA . 31074 1 135 . 1 . 1 106 106 GLY N N 15 108.578 . . . . . . . A 303 GLY N . 31074 1 136 . 1 . 1 107 107 GLY CA C 13 42.028 . . . . . . . A 304 GLY CA . 31074 1 137 . 1 . 1 107 107 GLY N N 15 112.113 . . . . . . . A 304 GLY N . 31074 1 138 . 1 . 1 108 108 SER N N 15 114.596 . . . . . . . A 305 SER N . 31074 1 139 . 1 . 1 109 109 VAL CB C 13 31.537 . . . . . . . A 306 VAL CB . 31074 1 140 . 1 . 1 110 110 GLN C C 13 172.377 . . . . . . . A 307 GLN C . 31074 1 141 . 1 . 1 110 110 GLN CA C 13 51.986 . . . . . . . A 307 GLN CA . 31074 1 142 . 1 . 1 110 110 GLN CB C 13 33.815 . . . . . . . A 307 GLN CB . 31074 1 143 . 1 . 1 110 110 GLN CG C 13 32.783 . . . . . . . A 307 GLN CG . 31074 1 144 . 1 . 1 110 110 GLN CD C 13 178.566 . . . . . . . A 307 GLN CD . 31074 1 145 . 1 . 1 110 110 GLN N N 15 126.864 . . . . . . . A 307 GLN N . 31074 1 146 . 1 . 1 111 111 ILE C C 13 172.251 . . . . . . . A 308 ILE C . 31074 1 147 . 1 . 1 111 111 ILE CA C 13 57.79 . . . . . . . A 308 ILE CA . 31074 1 148 . 1 . 1 111 111 ILE CB C 13 41.824 . . . . . . . A 308 ILE CB . 31074 1 149 . 1 . 1 111 111 ILE CG1 C 13 25.71 . . . . . . . A 308 ILE CG1 . 31074 1 150 . 1 . 1 111 111 ILE CG2 C 13 15.263 . . . . . . . A 308 ILE CG2 . 31074 1 151 . 1 . 1 111 111 ILE CD1 C 13 11.93 . . . . . . . A 308 ILE CD1 . 31074 1 152 . 1 . 1 111 111 ILE N N 15 122.47 . . . . . . . A 308 ILE N . 31074 1 153 . 1 . 1 112 112 VAL C C 13 172.223 . . . . . . . A 309 VAL C . 31074 1 154 . 1 . 1 112 112 VAL CA C 13 59.903 . . . . . . . A 309 VAL CA . 31074 1 155 . 1 . 1 112 112 VAL CB C 13 31.96 . . . . . . . A 309 VAL CB . 31074 1 156 . 1 . 1 112 112 VAL CG1 C 13 20.582 . . . . . . . A 309 VAL CG1 . 31074 1 157 . 1 . 1 112 112 VAL CG2 C 13 20.547 . . . . . . . A 309 VAL CG2 . 31074 1 158 . 1 . 1 112 112 VAL N N 15 128.244 . . . . . . . A 309 VAL N . 31074 1 159 . 1 . 1 113 113 TYR C C 13 170.026 . . . . . . . A 310 TYR C . 31074 1 160 . 1 . 1 113 113 TYR CA C 13 55.903 . . . . . . . A 310 TYR CA . 31074 1 161 . 1 . 1 113 113 TYR CB C 13 40.827 . . . . . . . A 310 TYR CB . 31074 1 162 . 1 . 1 113 113 TYR CG C 13 130.502 . . . . . . . A 310 TYR CG . 31074 1 163 . 1 . 1 113 113 TYR CZ C 13 157.547 . . . . . . . A 310 TYR CZ . 31074 1 164 . 1 . 1 113 113 TYR N N 15 130.588 . . . . . . . A 310 TYR N . 31074 1 165 . 1 . 1 114 114 LYS C C 13 169.024 . . . . . . . A 311 LYS C . 31074 1 166 . 1 . 1 114 114 LYS CA C 13 55.637 . . . . . . . A 311 LYS CA . 31074 1 167 . 1 . 1 114 114 LYS CB C 13 31.207 . . . . . . . A 311 LYS CB . 31074 1 168 . 1 . 1 114 114 LYS CG C 13 25.401 . . . . . . . A 311 LYS CG . 31074 1 169 . 1 . 1 114 114 LYS CD C 13 30.108 . . . . . . . A 311 LYS CD . 31074 1 170 . 1 . 1 114 114 LYS CE C 13 40.931 . . . . . . . A 311 LYS CE . 31074 1 171 . 1 . 1 114 114 LYS N N 15 128.517 . . . . . . . A 311 LYS N . 31074 1 172 . 1 . 1 115 115 PRO C C 13 174.514 . . . . . . . A 312 PRO C . 31074 1 173 . 1 . 1 115 115 PRO CA C 13 61.359 . . . . . . . A 312 PRO CA . 31074 1 174 . 1 . 1 115 115 PRO CB C 13 30.407 . . . . . . . A 312 PRO CB . 31074 1 175 . 1 . 1 115 115 PRO CG C 13 26.511 . . . . . . . A 312 PRO CG . 31074 1 176 . 1 . 1 115 115 PRO CD C 13 47.851 . . . . . . . A 312 PRO CD . 31074 1 177 . 1 . 1 115 115 PRO N N 15 131.492 . . . . . . . A 312 PRO N . 31074 1 178 . 1 . 1 116 116 VAL C C 13 172.377 . . . . . . . A 313 VAL C . 31074 1 179 . 1 . 1 116 116 VAL CA C 13 60.62 . . . . . . . A 313 VAL CA . 31074 1 180 . 1 . 1 116 116 VAL CB C 13 33.589 . . . . . . . A 313 VAL CB . 31074 1 181 . 1 . 1 116 116 VAL CG1 C 13 19.66 . . . . . . . A 313 VAL CG1 . 31074 1 182 . 1 . 1 116 116 VAL CG2 C 13 18.83 . . . . . . . A 313 VAL CG2 . 31074 1 183 . 1 . 1 116 116 VAL N N 15 122.958 . . . . . . . A 313 VAL N . 31074 1 184 . 1 . 1 117 117 ASP C C 13 171.487 . . . . . . . A 314 ASP C . 31074 1 185 . 1 . 1 117 117 ASP CA C 13 51.688 . . . . . . . A 314 ASP CA . 31074 1 186 . 1 . 1 117 117 ASP CB C 13 41.774 . . . . . . . A 314 ASP CB . 31074 1 187 . 1 . 1 117 117 ASP CG C 13 179.908 . . . . . . . A 314 ASP CG . 31074 1 188 . 1 . 1 117 117 ASP N N 15 130.651 . . . . . . . A 314 ASP N . 31074 1 189 . 1 . 1 118 118 LEU C C 13 175.137 . . . . . . . A 315 LEU C . 31074 1 190 . 1 . 1 118 118 LEU CA C 13 51.149 . . . . . . . A 315 LEU CA . 31074 1 191 . 1 . 1 118 118 LEU CB C 13 40.235 . . . . . . . A 315 LEU CB . 31074 1 192 . 1 . 1 118 118 LEU CG C 13 25.121 . . . . . . . A 315 LEU CG . 31074 1 193 . 1 . 1 118 118 LEU CD1 C 13 24.32 . . . . . . . A 315 LEU CD1 . 31074 1 194 . 1 . 1 118 118 LEU CD2 C 13 23.2 . . . . . . . A 315 LEU CD2 . 31074 1 195 . 1 . 1 118 118 LEU N N 15 122.061 . . . . . . . A 315 LEU N . 31074 1 196 . 1 . 1 119 119 SER C C 13 170.718 . . . . . . . A 316 SER C . 31074 1 197 . 1 . 1 119 119 SER CA C 13 55.423 . . . . . . . A 316 SER CA . 31074 1 198 . 1 . 1 119 119 SER CB C 13 65.861 . . . . . . . A 316 SER CB . 31074 1 199 . 1 . 1 119 119 SER N N 15 117.776 . . . . . . . A 316 SER N . 31074 1 200 . 1 . 1 120 120 LYS C C 13 173.129 . . . . . . . A 317 LYS C . 31074 1 201 . 1 . 1 120 120 LYS CA C 13 53.285 . . . . . . . A 317 LYS CA . 31074 1 202 . 1 . 1 120 120 LYS CB C 13 36.535 . . . . . . . A 317 LYS CB . 31074 1 203 . 1 . 1 120 120 LYS CG C 13 28.635 . . . . . . . A 317 LYS CG . 31074 1 204 . 1 . 1 120 120 LYS CD C 13 23.958 . . . . . . . A 317 LYS CD . 31074 1 205 . 1 . 1 120 120 LYS CE C 13 39.972 . . . . . . . A 317 LYS CE . 31074 1 206 . 1 . 1 120 120 LYS N N 15 121.787 . . . . . . . A 317 LYS N . 31074 1 207 . 1 . 1 121 121 VAL C C 13 173.552 . . . . . . . A 318 VAL C . 31074 1 208 . 1 . 1 121 121 VAL CA C 13 59.316 . . . . . . . A 318 VAL CA . 31074 1 209 . 1 . 1 121 121 VAL CB C 13 33.412 . . . . . . . A 318 VAL CB . 31074 1 210 . 1 . 1 121 121 VAL CG1 C 13 19.377 . . . . . . . A 318 VAL CG1 . 31074 1 211 . 1 . 1 121 121 VAL N N 15 128.325 . . . . . . . A 318 VAL N . 31074 1 212 . 1 . 1 122 122 THR C C 13 171.467 . . . . . . . A 319 THR C . 31074 1 213 . 1 . 1 122 122 THR CA C 13 59.349 . . . . . . . A 319 THR CA . 31074 1 214 . 1 . 1 122 122 THR CB C 13 69.219 . . . . . . . A 319 THR CB . 31074 1 215 . 1 . 1 122 122 THR N N 15 124.708 . . . . . . . A 319 THR N . 31074 1 216 . 1 . 1 123 123 SER C C 13 171.983 . . . . . . . A 320 SER C . 31074 1 217 . 1 . 1 123 123 SER CA C 13 55.026 . . . . . . . A 320 SER CA . 31074 1 218 . 1 . 1 123 123 SER CB C 13 63.014 . . . . . . . A 320 SER CB . 31074 1 219 . 1 . 1 123 123 SER N N 15 120.976 . . . . . . . A 320 SER N . 31074 1 220 . 1 . 1 172 172 LYS C C 13 173.583 . . . . . . . A 369 LYS C . 31074 1 221 . 1 . 1 173 173 LYS C C 13 171.766 . . . . . . . A 370 LYS C . 31074 1 222 . 1 . 1 173 173 LYS N N 15 118.991 . . . . . . . A 370 LYS N . 31074 1 223 . 1 . 1 174 174 ILE N N 15 119.925 . . . . . . . A 371 ILE N . 31074 1 stop_ save_