data_52969 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52969 _Entry.Title ; Cofactor-Free 4E3Q 0N4R Tau Fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-03-14 _Entry.Accession_date 2025-03-14 _Entry.Last_release_date 2025-03-14 _Entry.Original_release_date 2025-03-14 _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 _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 '0N4R Tau K311Q, K321Q, K369Q, S396E, S400E, T403E, S404E Fibrillized without cofactors' _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 Aurelio Dregni . J. . 0000-0003-3422-4734 52969 2 Mei Hong . . . 0000-0001-5255-5858 52969 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52969 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 330 52969 '15N chemical shifts' 86 52969 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 . . 2026-02-03 . original BMRB . 52969 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52969 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40599054 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Impact of Lysine Acetylation Mutations on the Structure of Full-Length Tau Fibrils ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Neurosci.' _Citation.Journal_name_full 'ACS chemical neuroscience' _Citation.Journal_volume 16 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1948-7193 _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 2617 _Citation.Page_last 2628 _Citation.Year 2025 _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 Aurelio Dregni . J. . . 52969 1 2 Mei Hong . . . . 52969 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52969 _Assembly.ID 1 _Assembly.Name 'Tau 4E3Q Cofactor-free amyloid fibril' _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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 10000000 _Assembly.Enzyme_commission_number . _Assembly.Details 'Amyloid fibrils containing ~200+ identical copies of 4E3Q 0N4R Tau stacked in a parallel-in-register cross-beta amyloid fibril.' _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 'Tau 0N4R 4E3Q' 1 $entity_1 . . yes fibrillar no no . . . 52969 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52969 _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 ; MAEPRQEFEVMEDHAGTYGL GDRKDQGGYTMHQDQEGDTD AGLKAEEAGIGDTPSLEDEA AGHVTQARMVSKSKDGTGSD DKKAKGADGKTKIATPRGAA PPGQKGQANATRIPAKTPPA PKTPPSSGEPPKSGDRSGYS SPGSPGTPGSRSRTPSLPTP PTREPKKVAVVRTPPKSPSS AKSRLQTAPVPMPDLKNVKS KIGSTENLKHQPGGGKVQII NKKLDLSNVQSKCGSKDNIK HVPGGGSVQIVYQPVDLSKV TSQCGSLGNIHHKPGGGQVE VKSEKLDFKDRVQSKIGSLD NITHVPGGGNQKIETHKLTF RENAKAKTDHGAEIVYKEPV VEGDEEPRHLSNVSSTGSID MVDSPQLATLADEVSASLAK QGL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '1-44, 103-441' _Entity.Polymer_author_seq_details ; Human Tau 0N4R, K311Q, K321Q, K369Q, S396E, S400E, T403E, S404E. Numbering from 2N4R containing residues 45-102 is used. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 383 _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_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 52969 1 2 2 ALA . 52969 1 3 3 GLU . 52969 1 4 4 PRO . 52969 1 5 5 ARG . 52969 1 6 6 GLN . 52969 1 7 7 GLU . 52969 1 8 8 PHE . 52969 1 9 9 GLU . 52969 1 10 10 VAL . 52969 1 11 11 MET . 52969 1 12 12 GLU . 52969 1 13 13 ASP . 52969 1 14 14 HIS . 52969 1 15 15 ALA . 52969 1 16 16 GLY . 52969 1 17 17 THR . 52969 1 18 18 TYR . 52969 1 19 19 GLY . 52969 1 20 20 LEU . 52969 1 21 21 GLY . 52969 1 22 22 ASP . 52969 1 23 23 ARG . 52969 1 24 24 LYS . 52969 1 25 25 ASP . 52969 1 26 26 GLN . 52969 1 27 27 GLY . 52969 1 28 28 GLY . 52969 1 29 29 TYR . 52969 1 30 30 THR . 52969 1 31 31 MET . 52969 1 32 32 HIS . 52969 1 33 33 GLN . 52969 1 34 34 ASP . 52969 1 35 35 GLN . 52969 1 36 36 GLU . 52969 1 37 37 GLY . 52969 1 38 38 ASP . 52969 1 39 39 THR . 52969 1 40 40 ASP . 52969 1 41 41 ALA . 52969 1 42 42 GLY . 52969 1 43 43 LEU . 52969 1 44 44 LYS . 52969 1 45 103 ALA . 52969 1 46 104 GLU . 52969 1 47 105 GLU . 52969 1 48 106 ALA . 52969 1 49 107 GLY . 52969 1 50 108 ILE . 52969 1 51 109 GLY . 52969 1 52 110 ASP . 52969 1 53 111 THR . 52969 1 54 112 PRO . 52969 1 55 113 SER . 52969 1 56 114 LEU . 52969 1 57 115 GLU . 52969 1 58 116 ASP . 52969 1 59 117 GLU . 52969 1 60 118 ALA . 52969 1 61 119 ALA . 52969 1 62 120 GLY . 52969 1 63 121 HIS . 52969 1 64 122 VAL . 52969 1 65 123 THR . 52969 1 66 124 GLN . 52969 1 67 125 ALA . 52969 1 68 126 ARG . 52969 1 69 127 MET . 52969 1 70 128 VAL . 52969 1 71 129 SER . 52969 1 72 130 LYS . 52969 1 73 131 SER . 52969 1 74 132 LYS . 52969 1 75 133 ASP . 52969 1 76 134 GLY . 52969 1 77 135 THR . 52969 1 78 136 GLY . 52969 1 79 137 SER . 52969 1 80 138 ASP . 52969 1 81 139 ASP . 52969 1 82 140 LYS . 52969 1 83 141 LYS . 52969 1 84 142 ALA . 52969 1 85 143 LYS . 52969 1 86 144 GLY . 52969 1 87 145 ALA . 52969 1 88 146 ASP . 52969 1 89 147 GLY . 52969 1 90 148 LYS . 52969 1 91 149 THR . 52969 1 92 150 LYS . 52969 1 93 151 ILE . 52969 1 94 152 ALA . 52969 1 95 153 THR . 52969 1 96 154 PRO . 52969 1 97 155 ARG . 52969 1 98 156 GLY . 52969 1 99 157 ALA . 52969 1 100 158 ALA . 52969 1 101 159 PRO . 52969 1 102 160 PRO . 52969 1 103 161 GLY . 52969 1 104 162 GLN . 52969 1 105 163 LYS . 52969 1 106 164 GLY . 52969 1 107 165 GLN . 52969 1 108 166 ALA . 52969 1 109 167 ASN . 52969 1 110 168 ALA . 52969 1 111 169 THR . 52969 1 112 170 ARG . 52969 1 113 171 ILE . 52969 1 114 172 PRO . 52969 1 115 173 ALA . 52969 1 116 174 LYS . 52969 1 117 175 THR . 52969 1 118 176 PRO . 52969 1 119 177 PRO . 52969 1 120 178 ALA . 52969 1 121 179 PRO . 52969 1 122 180 LYS . 52969 1 123 181 THR . 52969 1 124 182 PRO . 52969 1 125 183 PRO . 52969 1 126 184 SER . 52969 1 127 185 SER . 52969 1 128 186 GLY . 52969 1 129 187 GLU . 52969 1 130 188 PRO . 52969 1 131 189 PRO . 52969 1 132 190 LYS . 52969 1 133 191 SER . 52969 1 134 192 GLY . 52969 1 135 193 ASP . 52969 1 136 194 ARG . 52969 1 137 195 SER . 52969 1 138 196 GLY . 52969 1 139 197 TYR . 52969 1 140 198 SER . 52969 1 141 199 SER . 52969 1 142 200 PRO . 52969 1 143 201 GLY . 52969 1 144 202 SER . 52969 1 145 203 PRO . 52969 1 146 204 GLY . 52969 1 147 205 THR . 52969 1 148 206 PRO . 52969 1 149 207 GLY . 52969 1 150 208 SER . 52969 1 151 209 ARG . 52969 1 152 210 SER . 52969 1 153 211 ARG . 52969 1 154 212 THR . 52969 1 155 213 PRO . 52969 1 156 214 SER . 52969 1 157 215 LEU . 52969 1 158 216 PRO . 52969 1 159 217 THR . 52969 1 160 218 PRO . 52969 1 161 219 PRO . 52969 1 162 220 THR . 52969 1 163 221 ARG . 52969 1 164 222 GLU . 52969 1 165 223 PRO . 52969 1 166 224 LYS . 52969 1 167 225 LYS . 52969 1 168 226 VAL . 52969 1 169 227 ALA . 52969 1 170 228 VAL . 52969 1 171 229 VAL . 52969 1 172 230 ARG . 52969 1 173 231 THR . 52969 1 174 232 PRO . 52969 1 175 233 PRO . 52969 1 176 234 LYS . 52969 1 177 235 SER . 52969 1 178 236 PRO . 52969 1 179 237 SER . 52969 1 180 238 SER . 52969 1 181 239 ALA . 52969 1 182 240 LYS . 52969 1 183 241 SER . 52969 1 184 242 ARG . 52969 1 185 243 LEU . 52969 1 186 244 GLN . 52969 1 187 245 THR . 52969 1 188 246 ALA . 52969 1 189 247 PRO . 52969 1 190 248 VAL . 52969 1 191 249 PRO . 52969 1 192 250 MET . 52969 1 193 251 PRO . 52969 1 194 252 ASP . 52969 1 195 253 LEU . 52969 1 196 254 LYS . 52969 1 197 255 ASN . 52969 1 198 256 VAL . 52969 1 199 257 LYS . 52969 1 200 258 SER . 52969 1 201 259 LYS . 52969 1 202 260 ILE . 52969 1 203 261 GLY . 52969 1 204 262 SER . 52969 1 205 263 THR . 52969 1 206 264 GLU . 52969 1 207 265 ASN . 52969 1 208 266 LEU . 52969 1 209 267 LYS . 52969 1 210 268 HIS . 52969 1 211 269 GLN . 52969 1 212 270 PRO . 52969 1 213 271 GLY . 52969 1 214 272 GLY . 52969 1 215 273 GLY . 52969 1 216 274 LYS . 52969 1 217 275 VAL . 52969 1 218 276 GLN . 52969 1 219 277 ILE . 52969 1 220 278 ILE . 52969 1 221 279 ASN . 52969 1 222 280 LYS . 52969 1 223 281 LYS . 52969 1 224 282 LEU . 52969 1 225 283 ASP . 52969 1 226 284 LEU . 52969 1 227 285 SER . 52969 1 228 286 ASN . 52969 1 229 287 VAL . 52969 1 230 288 GLN . 52969 1 231 289 SER . 52969 1 232 290 LYS . 52969 1 233 291 CYS . 52969 1 234 292 GLY . 52969 1 235 293 SER . 52969 1 236 294 LYS . 52969 1 237 295 ASP . 52969 1 238 296 ASN . 52969 1 239 297 ILE . 52969 1 240 298 LYS . 52969 1 241 299 HIS . 52969 1 242 300 VAL . 52969 1 243 301 PRO . 52969 1 244 302 GLY . 52969 1 245 303 GLY . 52969 1 246 304 GLY . 52969 1 247 305 SER . 52969 1 248 306 VAL . 52969 1 249 307 GLN . 52969 1 250 308 ILE . 52969 1 251 309 VAL . 52969 1 252 310 TYR . 52969 1 253 311 GLN . 52969 1 254 312 PRO . 52969 1 255 313 VAL . 52969 1 256 314 ASP . 52969 1 257 315 LEU . 52969 1 258 316 SER . 52969 1 259 317 LYS . 52969 1 260 318 VAL . 52969 1 261 319 THR . 52969 1 262 320 SER . 52969 1 263 321 GLN . 52969 1 264 322 CYS . 52969 1 265 323 GLY . 52969 1 266 324 SER . 52969 1 267 325 LEU . 52969 1 268 326 GLY . 52969 1 269 327 ASN . 52969 1 270 328 ILE . 52969 1 271 329 HIS . 52969 1 272 330 HIS . 52969 1 273 331 LYS . 52969 1 274 332 PRO . 52969 1 275 333 GLY . 52969 1 276 334 GLY . 52969 1 277 335 GLY . 52969 1 278 336 GLN . 52969 1 279 337 VAL . 52969 1 280 338 GLU . 52969 1 281 339 VAL . 52969 1 282 340 LYS . 52969 1 283 341 SER . 52969 1 284 342 GLU . 52969 1 285 343 LYS . 52969 1 286 344 LEU . 52969 1 287 345 ASP . 52969 1 288 346 PHE . 52969 1 289 347 LYS . 52969 1 290 348 ASP . 52969 1 291 349 ARG . 52969 1 292 350 VAL . 52969 1 293 351 GLN . 52969 1 294 352 SER . 52969 1 295 353 LYS . 52969 1 296 354 ILE . 52969 1 297 355 GLY . 52969 1 298 356 SER . 52969 1 299 357 LEU . 52969 1 300 358 ASP . 52969 1 301 359 ASN . 52969 1 302 360 ILE . 52969 1 303 361 THR . 52969 1 304 362 HIS . 52969 1 305 363 VAL . 52969 1 306 364 PRO . 52969 1 307 365 GLY . 52969 1 308 366 GLY . 52969 1 309 367 GLY . 52969 1 310 368 ASN . 52969 1 311 369 GLN . 52969 1 312 370 LYS . 52969 1 313 371 ILE . 52969 1 314 372 GLU . 52969 1 315 373 THR . 52969 1 316 374 HIS . 52969 1 317 375 LYS . 52969 1 318 376 LEU . 52969 1 319 377 THR . 52969 1 320 378 PHE . 52969 1 321 379 ARG . 52969 1 322 380 GLU . 52969 1 323 381 ASN . 52969 1 324 382 ALA . 52969 1 325 383 LYS . 52969 1 326 384 ALA . 52969 1 327 385 LYS . 52969 1 328 386 THR . 52969 1 329 387 ASP . 52969 1 330 388 HIS . 52969 1 331 389 GLY . 52969 1 332 390 ALA . 52969 1 333 391 GLU . 52969 1 334 392 ILE . 52969 1 335 393 VAL . 52969 1 336 394 TYR . 52969 1 337 395 LYS . 52969 1 338 396 GLU . 52969 1 339 397 PRO . 52969 1 340 398 VAL . 52969 1 341 399 VAL . 52969 1 342 400 GLU . 52969 1 343 401 GLY . 52969 1 344 402 ASP . 52969 1 345 403 GLU . 52969 1 346 404 GLU . 52969 1 347 405 PRO . 52969 1 348 406 ARG . 52969 1 349 407 HIS . 52969 1 350 408 LEU . 52969 1 351 409 SER . 52969 1 352 410 ASN . 52969 1 353 411 VAL . 52969 1 354 412 SER . 52969 1 355 413 SER . 52969 1 356 414 THR . 52969 1 357 415 GLY . 52969 1 358 416 SER . 52969 1 359 417 ILE . 52969 1 360 418 ASP . 52969 1 361 419 MET . 52969 1 362 420 VAL . 52969 1 363 421 ASP . 52969 1 364 422 SER . 52969 1 365 423 PRO . 52969 1 366 424 GLN . 52969 1 367 425 LEU . 52969 1 368 426 ALA . 52969 1 369 427 THR . 52969 1 370 428 LEU . 52969 1 371 429 ALA . 52969 1 372 430 ASP . 52969 1 373 431 GLU . 52969 1 374 432 VAL . 52969 1 375 433 SER . 52969 1 376 434 ALA . 52969 1 377 435 SER . 52969 1 378 436 LEU . 52969 1 379 437 ALA . 52969 1 380 438 LYS . 52969 1 381 439 GLN . 52969 1 382 440 GLY . 52969 1 383 441 LEU . 52969 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 52969 1 . ALA 2 2 52969 1 . GLU 3 3 52969 1 . PRO 4 4 52969 1 . ARG 5 5 52969 1 . GLN 6 6 52969 1 . GLU 7 7 52969 1 . PHE 8 8 52969 1 . GLU 9 9 52969 1 . VAL 10 10 52969 1 . MET 11 11 52969 1 . GLU 12 12 52969 1 . ASP 13 13 52969 1 . HIS 14 14 52969 1 . ALA 15 15 52969 1 . GLY 16 16 52969 1 . THR 17 17 52969 1 . TYR 18 18 52969 1 . GLY 19 19 52969 1 . LEU 20 20 52969 1 . GLY 21 21 52969 1 . ASP 22 22 52969 1 . ARG 23 23 52969 1 . LYS 24 24 52969 1 . ASP 25 25 52969 1 . GLN 26 26 52969 1 . GLY 27 27 52969 1 . GLY 28 28 52969 1 . TYR 29 29 52969 1 . THR 30 30 52969 1 . MET 31 31 52969 1 . HIS 32 32 52969 1 . GLN 33 33 52969 1 . ASP 34 34 52969 1 . GLN 35 35 52969 1 . GLU 36 36 52969 1 . GLY 37 37 52969 1 . ASP 38 38 52969 1 . THR 39 39 52969 1 . ASP 40 40 52969 1 . ALA 41 41 52969 1 . GLY 42 42 52969 1 . LEU 43 43 52969 1 . LYS 44 44 52969 1 . ALA 45 45 52969 1 . GLU 46 46 52969 1 . GLU 47 47 52969 1 . ALA 48 48 52969 1 . GLY 49 49 52969 1 . ILE 50 50 52969 1 . GLY 51 51 52969 1 . ASP 52 52 52969 1 . THR 53 53 52969 1 . PRO 54 54 52969 1 . SER 55 55 52969 1 . LEU 56 56 52969 1 . GLU 57 57 52969 1 . ASP 58 58 52969 1 . GLU 59 59 52969 1 . ALA 60 60 52969 1 . ALA 61 61 52969 1 . GLY 62 62 52969 1 . HIS 63 63 52969 1 . VAL 64 64 52969 1 . THR 65 65 52969 1 . GLN 66 66 52969 1 . ALA 67 67 52969 1 . ARG 68 68 52969 1 . MET 69 69 52969 1 . VAL 70 70 52969 1 . SER 71 71 52969 1 . LYS 72 72 52969 1 . SER 73 73 52969 1 . LYS 74 74 52969 1 . ASP 75 75 52969 1 . GLY 76 76 52969 1 . THR 77 77 52969 1 . GLY 78 78 52969 1 . SER 79 79 52969 1 . ASP 80 80 52969 1 . ASP 81 81 52969 1 . LYS 82 82 52969 1 . LYS 83 83 52969 1 . ALA 84 84 52969 1 . LYS 85 85 52969 1 . GLY 86 86 52969 1 . ALA 87 87 52969 1 . ASP 88 88 52969 1 . GLY 89 89 52969 1 . LYS 90 90 52969 1 . THR 91 91 52969 1 . LYS 92 92 52969 1 . ILE 93 93 52969 1 . ALA 94 94 52969 1 . THR 95 95 52969 1 . PRO 96 96 52969 1 . ARG 97 97 52969 1 . GLY 98 98 52969 1 . ALA 99 99 52969 1 . ALA 100 100 52969 1 . PRO 101 101 52969 1 . PRO 102 102 52969 1 . GLY 103 103 52969 1 . GLN 104 104 52969 1 . LYS 105 105 52969 1 . GLY 106 106 52969 1 . GLN 107 107 52969 1 . ALA 108 108 52969 1 . ASN 109 109 52969 1 . ALA 110 110 52969 1 . THR 111 111 52969 1 . ARG 112 112 52969 1 . ILE 113 113 52969 1 . PRO 114 114 52969 1 . ALA 115 115 52969 1 . LYS 116 116 52969 1 . THR 117 117 52969 1 . PRO 118 118 52969 1 . PRO 119 119 52969 1 . ALA 120 120 52969 1 . PRO 121 121 52969 1 . LYS 122 122 52969 1 . THR 123 123 52969 1 . PRO 124 124 52969 1 . PRO 125 125 52969 1 . SER 126 126 52969 1 . SER 127 127 52969 1 . GLY 128 128 52969 1 . GLU 129 129 52969 1 . PRO 130 130 52969 1 . PRO 131 131 52969 1 . LYS 132 132 52969 1 . SER 133 133 52969 1 . GLY 134 134 52969 1 . ASP 135 135 52969 1 . ARG 136 136 52969 1 . SER 137 137 52969 1 . GLY 138 138 52969 1 . TYR 139 139 52969 1 . SER 140 140 52969 1 . SER 141 141 52969 1 . PRO 142 142 52969 1 . GLY 143 143 52969 1 . SER 144 144 52969 1 . PRO 145 145 52969 1 . GLY 146 146 52969 1 . THR 147 147 52969 1 . PRO 148 148 52969 1 . GLY 149 149 52969 1 . SER 150 150 52969 1 . ARG 151 151 52969 1 . SER 152 152 52969 1 . ARG 153 153 52969 1 . THR 154 154 52969 1 . PRO 155 155 52969 1 . SER 156 156 52969 1 . LEU 157 157 52969 1 . PRO 158 158 52969 1 . THR 159 159 52969 1 . PRO 160 160 52969 1 . PRO 161 161 52969 1 . THR 162 162 52969 1 . ARG 163 163 52969 1 . GLU 164 164 52969 1 . PRO 165 165 52969 1 . LYS 166 166 52969 1 . LYS 167 167 52969 1 . VAL 168 168 52969 1 . ALA 169 169 52969 1 . VAL 170 170 52969 1 . VAL 171 171 52969 1 . ARG 172 172 52969 1 . THR 173 173 52969 1 . PRO 174 174 52969 1 . PRO 175 175 52969 1 . LYS 176 176 52969 1 . SER 177 177 52969 1 . PRO 178 178 52969 1 . SER 179 179 52969 1 . SER 180 180 52969 1 . ALA 181 181 52969 1 . LYS 182 182 52969 1 . SER 183 183 52969 1 . ARG 184 184 52969 1 . LEU 185 185 52969 1 . GLN 186 186 52969 1 . THR 187 187 52969 1 . ALA 188 188 52969 1 . PRO 189 189 52969 1 . VAL 190 190 52969 1 . PRO 191 191 52969 1 . MET 192 192 52969 1 . PRO 193 193 52969 1 . ASP 194 194 52969 1 . LEU 195 195 52969 1 . LYS 196 196 52969 1 . ASN 197 197 52969 1 . VAL 198 198 52969 1 . LYS 199 199 52969 1 . SER 200 200 52969 1 . LYS 201 201 52969 1 . ILE 202 202 52969 1 . GLY 203 203 52969 1 . SER 204 204 52969 1 . THR 205 205 52969 1 . GLU 206 206 52969 1 . ASN 207 207 52969 1 . LEU 208 208 52969 1 . LYS 209 209 52969 1 . HIS 210 210 52969 1 . GLN 211 211 52969 1 . PRO 212 212 52969 1 . GLY 213 213 52969 1 . GLY 214 214 52969 1 . GLY 215 215 52969 1 . LYS 216 216 52969 1 . VAL 217 217 52969 1 . GLN 218 218 52969 1 . ILE 219 219 52969 1 . ILE 220 220 52969 1 . ASN 221 221 52969 1 . LYS 222 222 52969 1 . LYS 223 223 52969 1 . LEU 224 224 52969 1 . ASP 225 225 52969 1 . LEU 226 226 52969 1 . SER 227 227 52969 1 . ASN 228 228 52969 1 . VAL 229 229 52969 1 . GLN 230 230 52969 1 . SER 231 231 52969 1 . LYS 232 232 52969 1 . CYS 233 233 52969 1 . GLY 234 234 52969 1 . SER 235 235 52969 1 . LYS 236 236 52969 1 . ASP 237 237 52969 1 . ASN 238 238 52969 1 . ILE 239 239 52969 1 . LYS 240 240 52969 1 . HIS 241 241 52969 1 . VAL 242 242 52969 1 . PRO 243 243 52969 1 . GLY 244 244 52969 1 . GLY 245 245 52969 1 . GLY 246 246 52969 1 . SER 247 247 52969 1 . VAL 248 248 52969 1 . GLN 249 249 52969 1 . ILE 250 250 52969 1 . VAL 251 251 52969 1 . TYR 252 252 52969 1 . GLN 253 253 52969 1 . PRO 254 254 52969 1 . VAL 255 255 52969 1 . ASP 256 256 52969 1 . LEU 257 257 52969 1 . SER 258 258 52969 1 . LYS 259 259 52969 1 . VAL 260 260 52969 1 . THR 261 261 52969 1 . SER 262 262 52969 1 . GLN 263 263 52969 1 . CYS 264 264 52969 1 . GLY 265 265 52969 1 . SER 266 266 52969 1 . LEU 267 267 52969 1 . GLY 268 268 52969 1 . ASN 269 269 52969 1 . ILE 270 270 52969 1 . HIS 271 271 52969 1 . HIS 272 272 52969 1 . LYS 273 273 52969 1 . PRO 274 274 52969 1 . GLY 275 275 52969 1 . GLY 276 276 52969 1 . GLY 277 277 52969 1 . GLN 278 278 52969 1 . VAL 279 279 52969 1 . GLU 280 280 52969 1 . VAL 281 281 52969 1 . LYS 282 282 52969 1 . SER 283 283 52969 1 . GLU 284 284 52969 1 . LYS 285 285 52969 1 . LEU 286 286 52969 1 . ASP 287 287 52969 1 . PHE 288 288 52969 1 . LYS 289 289 52969 1 . ASP 290 290 52969 1 . ARG 291 291 52969 1 . VAL 292 292 52969 1 . GLN 293 293 52969 1 . SER 294 294 52969 1 . LYS 295 295 52969 1 . ILE 296 296 52969 1 . GLY 297 297 52969 1 . SER 298 298 52969 1 . LEU 299 299 52969 1 . ASP 300 300 52969 1 . ASN 301 301 52969 1 . ILE 302 302 52969 1 . THR 303 303 52969 1 . HIS 304 304 52969 1 . VAL 305 305 52969 1 . PRO 306 306 52969 1 . GLY 307 307 52969 1 . GLY 308 308 52969 1 . GLY 309 309 52969 1 . ASN 310 310 52969 1 . GLN 311 311 52969 1 . LYS 312 312 52969 1 . ILE 313 313 52969 1 . GLU 314 314 52969 1 . THR 315 315 52969 1 . HIS 316 316 52969 1 . LYS 317 317 52969 1 . LEU 318 318 52969 1 . THR 319 319 52969 1 . PHE 320 320 52969 1 . ARG 321 321 52969 1 . GLU 322 322 52969 1 . ASN 323 323 52969 1 . ALA 324 324 52969 1 . LYS 325 325 52969 1 . ALA 326 326 52969 1 . LYS 327 327 52969 1 . THR 328 328 52969 1 . ASP 329 329 52969 1 . HIS 330 330 52969 1 . GLY 331 331 52969 1 . ALA 332 332 52969 1 . GLU 333 333 52969 1 . ILE 334 334 52969 1 . VAL 335 335 52969 1 . TYR 336 336 52969 1 . LYS 337 337 52969 1 . GLU 338 338 52969 1 . PRO 339 339 52969 1 . VAL 340 340 52969 1 . VAL 341 341 52969 1 . GLU 342 342 52969 1 . GLY 343 343 52969 1 . ASP 344 344 52969 1 . GLU 345 345 52969 1 . GLU 346 346 52969 1 . PRO 347 347 52969 1 . ARG 348 348 52969 1 . HIS 349 349 52969 1 . LEU 350 350 52969 1 . SER 351 351 52969 1 . ASN 352 352 52969 1 . VAL 353 353 52969 1 . SER 354 354 52969 1 . SER 355 355 52969 1 . THR 356 356 52969 1 . GLY 357 357 52969 1 . SER 358 358 52969 1 . ILE 359 359 52969 1 . ASP 360 360 52969 1 . MET 361 361 52969 1 . VAL 362 362 52969 1 . ASP 363 363 52969 1 . SER 364 364 52969 1 . PRO 365 365 52969 1 . GLN 366 366 52969 1 . LEU 367 367 52969 1 . ALA 368 368 52969 1 . THR 369 369 52969 1 . LEU 370 370 52969 1 . ALA 371 371 52969 1 . ASP 372 372 52969 1 . GLU 373 373 52969 1 . VAL 374 374 52969 1 . SER 375 375 52969 1 . ALA 376 376 52969 1 . SER 377 377 52969 1 . LEU 378 378 52969 1 . ALA 379 379 52969 1 . LYS 380 380 52969 1 . GLN 381 381 52969 1 . GLY 382 382 52969 1 . LEU 383 383 52969 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 52969 _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 . . . . . . . . . . . . . 52969 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 52969 _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 BL21DE3 . . plasmid . . pET-28a . . . 52969 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52969 _Sample.ID 1 _Sample.Name 'Tau 0N4R 4E3Q Fibrils' _Sample.Type fiber _Sample.Sub_type . _Sample.Details 'Pelleted fibrillization reaction. Sample components given in concentration in unpelleted reaction.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system water _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 'Tau 0N4R 4E3Q' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.6 . . mg/mL . . . . 52969 1 2 DTT 'natural abundance' . . . . . . 20 . . mM . . . . 52969 1 3 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 52969 1 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 52969 1 5 'Roche Protease Inhibitor Cocktail' 'natural abundance' . . . . . . 5 . . tablet/100mL . . . . 52969 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 52969 _Sample_condition_list.ID 1 _Sample_condition_list.Name all _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' 0.35 . M 52969 1 pH 6.8 . pH 52969 1 pressure 1 . atm 52969 1 temperature 280 . K 52969 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52969 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52969 1 processing . 52969 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52969 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.414 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52969 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 52969 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 52969 _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 '3D NCOCX' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52969 1 2 '3D NCACX' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52969 1 3 '3D CONCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52969 1 4 '3D CONCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52969 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 52969 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name all _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 adamantane CH . . . . ppm 40.48 external direct 1 . . . . . 52969 1 N 15 N-acetylvaline nitrogen . . . . ppm 122 external direct 1 . . . . . 52969 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 52969 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name all _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 '3D NCOCX' . . . 52969 1 2 '3D NCACX' . . . 52969 1 3 '3D CONCA' . . . 52969 1 4 '3D CONCACB' . . . 52969 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 2 $software_2 . . 52969 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 . 1 217 217 VAL C C 13 174.778 0.04 . 1 . . . . . 275 VAL C . 52969 1 2 . 1 . 1 217 217 VAL CA C 13 61.303 0.15 . 1 . . . . . 275 VAL CA . 52969 1 3 . 1 . 1 218 218 GLN C C 13 174.166 0.05 . 1 . . . . . 276 GLN C . 52969 1 4 . 1 . 1 218 218 GLN CA C 13 54.171 0.04 . 1 . . . . . 276 GLN CA . 52969 1 5 . 1 . 1 218 218 GLN CB C 13 32.545 0.06 . 1 . . . . . 276 GLN CB . 52969 1 6 . 1 . 1 218 218 GLN CG C 13 34.234 0.06 . 1 . . . . . 276 GLN CG . 52969 1 7 . 1 . 1 218 218 GLN CD C 13 178.707 0.07 . 1 . . . . . 276 GLN CD . 52969 1 8 . 1 . 1 218 218 GLN N N 15 128.14 0.09 . 1 . . . . . 276 GLN N . 52969 1 9 . 1 . 1 218 218 GLN NE2 N 15 110.841 0.17 . 1 . . . . . 276 GLN NE2 . 52969 1 10 . 1 . 1 219 219 ILE C C 13 174.416 0.06 . 1 . . . . . 277 ILE C . 52969 1 11 . 1 . 1 219 219 ILE CA C 13 59.453 0.06 . 1 . . . . . 277 ILE CA . 52969 1 12 . 1 . 1 219 219 ILE CB C 13 43.377 0.05 . 1 . . . . . 277 ILE CB . 52969 1 13 . 1 . 1 219 219 ILE CG1 C 13 27.763 0.09 . 1 . . . . . 277 ILE CG1 . 52969 1 14 . 1 . 1 219 219 ILE CG2 C 13 17.234 0.11 . 1 . . . . . 277 ILE CG2 . 52969 1 15 . 1 . 1 219 219 ILE CD1 C 13 14.349 0.07 . 1 . . . . . 277 ILE CD1 . 52969 1 16 . 1 . 1 219 219 ILE N N 15 122.65 0.11 . 1 . . . . . 277 ILE N . 52969 1 17 . 1 . 1 220 220 ILE C C 13 173.981 0.06 . 1 . . . . . 278 ILE C . 52969 1 18 . 1 . 1 220 220 ILE CA C 13 60.813 0.08 . 1 . . . . . 278 ILE CA . 52969 1 19 . 1 . 1 220 220 ILE CB C 13 40.885 0.07 . 1 . . . . . 278 ILE CB . 52969 1 20 . 1 . 1 220 220 ILE CG1 C 13 27.888 0.08 . 1 . . . . . 278 ILE CG1 . 52969 1 21 . 1 . 1 220 220 ILE CG2 C 13 20.761 0.04 . 1 . . . . . 278 ILE CG2 . 52969 1 22 . 1 . 1 220 220 ILE CD1 C 13 16.673 0.07 . 1 . . . . . 278 ILE CD1 . 52969 1 23 . 1 . 1 220 220 ILE N N 15 125.322 0.09 . 1 . . . . . 278 ILE N . 52969 1 24 . 1 . 1 221 221 ASN CA C 13 52.67 0.03 . 1 . . . . . 279 ASN CA . 52969 1 25 . 1 . 1 221 221 ASN CB C 13 44.216 0.16 . 1 . . . . . 279 ASN CB . 52969 1 26 . 1 . 1 221 221 ASN N N 15 125.913 0.15 . 1 . . . . . 279 ASN N . 52969 1 27 . 1 . 1 226 226 LEU C C 13 176.637 0.06 . 1 . . . . . 284 LEU C . 52969 1 28 . 1 . 1 227 227 SER C C 13 171.846 0.08 . 1 . . . . . 285 SER C . 52969 1 29 . 1 . 1 227 227 SER CA C 13 57.666 0.06 . 1 . . . . . 285 SER CA . 52969 1 30 . 1 . 1 227 227 SER CB C 13 64.769 0.1 . 1 . . . . . 285 SER CB . 52969 1 31 . 1 . 1 227 227 SER N N 15 122.035 0.15 . 1 . . . . . 285 SER N . 52969 1 32 . 1 . 1 228 228 ASN C C 13 174.293 0.08 . 1 . . . . . 286 ASN C . 52969 1 33 . 1 . 1 228 228 ASN CA C 13 53.86 0.1 . 1 . . . . . 286 ASN CA . 52969 1 34 . 1 . 1 228 228 ASN CB C 13 41.87 0.11 . 1 . . . . . 286 ASN CB . 52969 1 35 . 1 . 1 228 228 ASN CG C 13 175.106 0.08 . 1 . . . . . 286 ASN CG . 52969 1 36 . 1 . 1 228 228 ASN N N 15 132.603 0.1 . 1 . . . . . 286 ASN N . 52969 1 37 . 1 . 1 229 229 VAL C C 13 172.633 0.11 . 1 . . . . . 287 VAL C . 52969 1 38 . 1 . 1 229 229 VAL CA C 13 61.402 0.08 . 1 . . . . . 287 VAL CA . 52969 1 39 . 1 . 1 229 229 VAL CB C 13 36.332 0.08 . 1 . . . . . 287 VAL CB . 52969 1 40 . 1 . 1 229 229 VAL CG1 C 13 21.586 0.08 . 2 . . . . . 287 VAL CG1 . 52969 1 41 . 1 . 1 229 229 VAL CG2 C 13 20.808 0.09 . 2 . . . . . 287 VAL CG2 . 52969 1 42 . 1 . 1 229 229 VAL N N 15 127.696 0.1 . 1 . . . . . 287 VAL N . 52969 1 43 . 1 . 1 230 230 GLN C C 13 175.607 0.08 . 1 . . . . . 288 GLN C . 52969 1 44 . 1 . 1 230 230 GLN CA C 13 54.265 0.08 . 1 . . . . . 288 GLN CA . 52969 1 45 . 1 . 1 230 230 GLN CB C 13 35.154 0.12 . 1 . . . . . 288 GLN CB . 52969 1 46 . 1 . 1 230 230 GLN CG C 13 34.411 0.08 . 1 . . . . . 288 GLN CG . 52969 1 47 . 1 . 1 230 230 GLN CD C 13 177.427 0.06 . 1 . . . . . 288 GLN CD . 52969 1 48 . 1 . 1 230 230 GLN N N 15 130.273 0.17 . 1 . . . . . 288 GLN N . 52969 1 49 . 1 . 1 230 230 GLN NE2 N 15 113.406 0.06 . 1 . . . . . 288 GLN NE2 . 52969 1 50 . 1 . 1 231 231 SER CA C 13 56.749 0.17 . 1 . . . . . 289 SER CA . 52969 1 51 . 1 . 1 231 231 SER CB C 13 65.24 0.12 . 1 . . . . . 289 SER CB . 52969 1 52 . 1 . 1 231 231 SER N N 15 122.651 0.18 . 1 . . . . . 289 SER N . 52969 1 53 . 1 . 1 232 232 LYS C C 13 175.551 0.11 . 1 . . . . . 290 LYS C . 52969 1 54 . 1 . 1 232 232 LYS CA C 13 54.698 0.04 . 1 . . . . . 290 LYS CA . 52969 1 55 . 1 . 1 232 232 LYS CB C 13 32.562 2.93 . 1 . . . . . 290 LYS CB . 52969 1 56 . 1 . 1 232 232 LYS CG C 13 26.954 0 . 1 . . . . . 290 LYS CG . 52969 1 57 . 1 . 1 232 232 LYS CD C 13 29.722 0.12 . 1 . . . . . 290 LYS CD . 52969 1 58 . 1 . 1 232 232 LYS CE C 13 42.72 0 . 1 . . . . . 290 LYS CE . 52969 1 59 . 1 . 1 233 233 CYS C C 13 174.282 0.08 . 1 . . . . . 291 CYS C . 52969 1 60 . 1 . 1 233 233 CYS CA C 13 57.726 0.11 . 1 . . . . . 291 CYS CA . 52969 1 61 . 1 . 1 233 233 CYS CB C 13 32.329 0.12 . 1 . . . . . 291 CYS CB . 52969 1 62 . 1 . 1 233 233 CYS N N 15 112.784 0.07 . 1 . . . . . 291 CYS N . 52969 1 63 . 1 . 1 234 234 GLY C C 13 172.51 0.1 . 1 . . . . . 292 GLY C . 52969 1 64 . 1 . 1 234 234 GLY CA C 13 44.377 0.11 . 1 . . . . . 292 GLY CA . 52969 1 65 . 1 . 1 234 234 GLY N N 15 107.803 0.1 . 1 . . . . . 292 GLY N . 52969 1 66 . 1 . 1 235 235 SER C C 13 172.575 0.09 . 1 . . . . . 293 SER C . 52969 1 67 . 1 . 1 235 235 SER CA C 13 56.583 0.08 . 1 . . . . . 293 SER CA . 52969 1 68 . 1 . 1 235 235 SER CB C 13 67.324 0.11 . 1 . . . . . 293 SER CB . 52969 1 69 . 1 . 1 235 235 SER N N 15 116.199 0.1 . 1 . . . . . 293 SER N . 52969 1 70 . 1 . 1 236 236 LYS C C 13 174.453 0.07 . 1 . . . . . 294 LYS C . 52969 1 71 . 1 . 1 236 236 LYS CA C 13 55.026 0.1 . 1 . . . . . 294 LYS CA . 52969 1 72 . 1 . 1 236 236 LYS N N 15 126.676 0.03 . 1 . . . . . 294 LYS N . 52969 1 73 . 1 . 1 237 237 ASP C C 13 177.521 0.08 . 1 . . . . . 295 ASP C . 52969 1 74 . 1 . 1 237 237 ASP CA C 13 53.641 0.07 . 1 . . . . . 295 ASP CA . 52969 1 75 . 1 . 1 237 237 ASP CB C 13 42.196 0.1 . 1 . . . . . 295 ASP CB . 52969 1 76 . 1 . 1 237 237 ASP CG C 13 179.969 0.04 . 1 . . . . . 295 ASP CG . 52969 1 77 . 1 . 1 237 237 ASP N N 15 122.807 0.07 . 1 . . . . . 295 ASP N . 52969 1 78 . 1 . 1 238 238 ASN C C 13 174.993 0.06 . 1 . . . . . 296 ASN C . 52969 1 79 . 1 . 1 238 238 ASN CA C 13 52.844 0.07 . 1 . . . . . 296 ASN CA . 52969 1 80 . 1 . 1 238 238 ASN CB C 13 42.764 0.06 . 1 . . . . . 296 ASN CB . 52969 1 81 . 1 . 1 238 238 ASN CG C 13 176.134 0.07 . 1 . . . . . 296 ASN CG . 52969 1 82 . 1 . 1 238 238 ASN N N 15 121.367 0.11 . 1 . . . . . 296 ASN N . 52969 1 83 . 1 . 1 238 238 ASN ND2 N 15 116.108 0.05 . 1 . . . . . 296 ASN ND2 . 52969 1 84 . 1 . 1 239 239 ILE C C 13 174.942 0.05 . 1 . . . . . 297 ILE C . 52969 1 85 . 1 . 1 239 239 ILE CA C 13 60.978 0.08 . 1 . . . . . 297 ILE CA . 52969 1 86 . 1 . 1 239 239 ILE CB C 13 41.062 0.11 . 1 . . . . . 297 ILE CB . 52969 1 87 . 1 . 1 239 239 ILE CG1 C 13 27.593 0.1 . 1 . . . . . 297 ILE CG1 . 52969 1 88 . 1 . 1 239 239 ILE CG2 C 13 17.691 0.08 . 1 . . . . . 297 ILE CG2 . 52969 1 89 . 1 . 1 239 239 ILE CD1 C 13 15.554 0.1 . 1 . . . . . 297 ILE CD1 . 52969 1 90 . 1 . 1 239 239 ILE N N 15 126.09 0.11 . 1 . . . . . 297 ILE N . 52969 1 91 . 1 . 1 240 240 LYS C C 13 176.026 0.11 . 1 . . . . . 298 LYS C . 52969 1 92 . 1 . 1 240 240 LYS CA C 13 54.046 0.08 . 1 . . . . . 298 LYS CA . 52969 1 93 . 1 . 1 240 240 LYS CB C 13 38.956 0.09 . 1 . . . . . 298 LYS CB . 52969 1 94 . 1 . 1 240 240 LYS CG C 13 25.968 0.06 . 1 . . . . . 298 LYS CG . 52969 1 95 . 1 . 1 240 240 LYS N N 15 124.674 0.12 . 1 . . . . . 298 LYS N . 52969 1 96 . 1 . 1 241 241 HIS C C 13 173.201 0.1 . 1 . . . . . 299 HIS C . 52969 1 97 . 1 . 1 241 241 HIS CA C 13 57.256 0.1 . 1 . . . . . 299 HIS CA . 52969 1 98 . 1 . 1 241 241 HIS CB C 13 26.057 0.11 . 1 . . . . . 299 HIS CB . 52969 1 99 . 1 . 1 241 241 HIS CG C 13 133.909 0.08 . 1 . . . . . 299 HIS CG . 52969 1 100 . 1 . 1 241 241 HIS CD2 C 13 120.277 0.1 . 1 . . . . . 299 HIS CD2 . 52969 1 101 . 1 . 1 241 241 HIS N N 15 116.617 0.11 . 1 . . . . . 299 HIS N . 52969 1 102 . 1 . 1 242 242 VAL C C 13 173.53 0.09 . 1 . . . . . 300 VAL C . 52969 1 103 . 1 . 1 242 242 VAL CA C 13 59.873 0.08 . 1 . . . . . 300 VAL CA . 52969 1 104 . 1 . 1 242 242 VAL CB C 13 33.792 0.07 . 1 . . . . . 300 VAL CB . 52969 1 105 . 1 . 1 242 242 VAL CG1 C 13 21.934 0.06 . 2 . . . . . 300 VAL CG1 . 52969 1 106 . 1 . 1 242 242 VAL CG2 C 13 20.566 0.06 . 2 . . . . . 300 VAL CG2 . 52969 1 107 . 1 . 1 242 242 VAL N N 15 119.324 0.07 . 1 . . . . . 300 VAL N . 52969 1 108 . 1 . 1 243 243 PRO C C 13 177.167 0.11 . 1 . . . . . 301 PRO C . 52969 1 109 . 1 . 1 243 243 PRO CA C 13 63.08 0.08 . 1 . . . . . 301 PRO CA . 52969 1 110 . 1 . 1 243 243 PRO CB C 13 32.34 0.08 . 1 . . . . . 301 PRO CB . 52969 1 111 . 1 . 1 243 243 PRO CG C 13 27.935 0.09 . 1 . . . . . 301 PRO CG . 52969 1 112 . 1 . 1 243 243 PRO CD C 13 50.666 0.09 . 1 . . . . . 301 PRO CD . 52969 1 113 . 1 . 1 243 243 PRO N N 15 136.828 0.07 . 1 . . . . . 301 PRO N . 52969 1 114 . 1 . 1 244 244 GLY C C 13 174.278 0.08 . 1 . . . . . 302 GLY C . 52969 1 115 . 1 . 1 244 244 GLY CA C 13 44.312 0.09 . 1 . . . . . 302 GLY CA . 52969 1 116 . 1 . 1 244 244 GLY N N 15 107.024 0.08 . 1 . . . . . 302 GLY N . 52969 1 117 . 1 . 1 245 245 GLY C C 13 171.797 0.05 . 1 . . . . . 303 GLY C . 52969 1 118 . 1 . 1 245 245 GLY CA C 13 46.077 0.04 . 1 . . . . . 303 GLY CA . 52969 1 119 . 1 . 1 245 245 GLY N N 15 99.397 0.08 . 1 . . . . . 303 GLY N . 52969 1 120 . 1 . 1 246 246 GLY C C 13 171.011 0.08 . 1 . . . . . 304 GLY C . 52969 1 121 . 1 . 1 246 246 GLY CA C 13 44.176 0.09 . 1 . . . . . 304 GLY CA . 52969 1 122 . 1 . 1 246 246 GLY N N 15 108.995 0.15 . 1 . . . . . 304 GLY N . 52969 1 123 . 1 . 1 247 247 SER C C 13 175.314 0.09 . 1 . . . . . 305 SER C . 52969 1 124 . 1 . 1 247 247 SER CA C 13 56.835 0.08 . 1 . . . . . 305 SER CA . 52969 1 125 . 1 . 1 247 247 SER CB C 13 63.247 0.12 . 1 . . . . . 305 SER CB . 52969 1 126 . 1 . 1 247 247 SER N N 15 115.211 0.19 . 1 . . . . . 305 SER N . 52969 1 127 . 1 . 1 248 248 VAL C C 13 176.139 0.08 . 1 . . . . . 306 VAL C . 52969 1 128 . 1 . 1 248 248 VAL CA C 13 62.839 0.08 . 1 . . . . . 306 VAL CA . 52969 1 129 . 1 . 1 248 248 VAL CB C 13 35.673 0.07 . 1 . . . . . 306 VAL CB . 52969 1 130 . 1 . 1 248 248 VAL CG1 C 13 21.924 0.07 . 2 . . . . . 306 VAL CG1 . 52969 1 131 . 1 . 1 248 248 VAL N N 15 131.703 0.09 . 1 . . . . . 306 VAL N . 52969 1 132 . 1 . 1 249 249 GLN C C 13 174.142 0.13 . 1 . . . . . 307 GLN C . 52969 1 133 . 1 . 1 249 249 GLN CA C 13 54.981 0.09 . 1 . . . . . 307 GLN CA . 52969 1 134 . 1 . 1 249 249 GLN CB C 13 31.339 0.06 . 1 . . . . . 307 GLN CB . 52969 1 135 . 1 . 1 249 249 GLN CG C 13 33.372 0.11 . 1 . . . . . 307 GLN CG . 52969 1 136 . 1 . 1 249 249 GLN CD C 13 178.564 0.1 . 1 . . . . . 307 GLN CD . 52969 1 137 . 1 . 1 249 249 GLN N N 15 134.823 0.07 . 1 . . . . . 307 GLN N . 52969 1 138 . 1 . 1 249 249 GLN NE2 N 15 111.977 0.04 . 1 . . . . . 307 GLN NE2 . 52969 1 139 . 1 . 1 250 250 ILE C C 13 175.526 0.11 . 1 . . . . . 308 ILE C . 52969 1 140 . 1 . 1 250 250 ILE CA C 13 59.647 0.09 . 1 . . . . . 308 ILE CA . 52969 1 141 . 1 . 1 250 250 ILE CB C 13 45.196 0.07 . 1 . . . . . 308 ILE CB . 52969 1 142 . 1 . 1 250 250 ILE CG1 C 13 27.951 0.09 . 1 . . . . . 308 ILE CG1 . 52969 1 143 . 1 . 1 250 250 ILE CG2 C 13 17.474 0.07 . 1 . . . . . 308 ILE CG2 . 52969 1 144 . 1 . 1 250 250 ILE CD1 C 13 14.939 0.1 . 1 . . . . . 308 ILE CD1 . 52969 1 145 . 1 . 1 250 250 ILE N N 15 122.093 0.04 . 1 . . . . . 308 ILE N . 52969 1 146 . 1 . 1 251 251 VAL C C 13 173.077 0.1 . 1 . . . . . 309 VAL C . 52969 1 147 . 1 . 1 251 251 VAL CA C 13 62.967 0.07 . 1 . . . . . 309 VAL CA . 52969 1 148 . 1 . 1 251 251 VAL CB C 13 34.806 0.09 . 1 . . . . . 309 VAL CB . 52969 1 149 . 1 . 1 251 251 VAL CG1 C 13 23.089 0.07 . 2 . . . . . 309 VAL CG1 . 52969 1 150 . 1 . 1 251 251 VAL CG2 C 13 20.4 0.04 . 2 . . . . . 309 VAL CG2 . 52969 1 151 . 1 . 1 251 251 VAL N N 15 127.096 0.16 . 1 . . . . . 309 VAL N . 52969 1 152 . 1 . 1 252 252 TYR C C 13 173.04 0.1 . 1 . . . . . 310 TYR C . 52969 1 153 . 1 . 1 252 252 TYR CA C 13 57.068 0.12 . 1 . . . . . 310 TYR CA . 52969 1 154 . 1 . 1 252 252 TYR CB C 13 40.61 0.13 . 1 . . . . . 310 TYR CB . 52969 1 155 . 1 . 1 252 252 TYR CD1 C 13 134.523 0.07 . 3 . . . . . 310 TYR CD1 . 52969 1 156 . 1 . 1 252 252 TYR CE1 C 13 118.619 0.22 . 3 . . . . . 310 TYR CE1 . 52969 1 157 . 1 . 1 252 252 TYR CZ C 13 157.885 0.11 . 1 . . . . . 310 TYR CZ . 52969 1 158 . 1 . 1 252 252 TYR N N 15 133.317 0.13 . 1 . . . . . 310 TYR N . 52969 1 159 . 1 . 1 253 253 GLN C C 13 169.778 0.09 . 1 . . . . . 311 GLN C . 52969 1 160 . 1 . 1 253 253 GLN CA C 13 53.044 0.13 . 1 . . . . . 311 GLN CA . 52969 1 161 . 1 . 1 253 253 GLN CB C 13 28.152 0.11 . 1 . . . . . 311 GLN CB . 52969 1 162 . 1 . 1 253 253 GLN CG C 13 31.411 0.05 . 1 . . . . . 311 GLN CG . 52969 1 163 . 1 . 1 253 253 GLN CD C 13 179.668 0.05 . 1 . . . . . 311 GLN CD . 52969 1 164 . 1 . 1 253 253 GLN N N 15 122.885 0.08 . 1 . . . . . 311 GLN N . 52969 1 165 . 1 . 1 253 253 GLN NE2 N 15 112.708 0.05 . 1 . . . . . 311 GLN NE2 . 52969 1 166 . 1 . 1 254 254 PRO C C 13 176.603 0.14 . 1 . . . . . 312 PRO C . 52969 1 167 . 1 . 1 254 254 PRO CA C 13 62.981 0.09 . 1 . . . . . 312 PRO CA . 52969 1 168 . 1 . 1 254 254 PRO CB C 13 33.019 0.1 . 1 . . . . . 312 PRO CB . 52969 1 169 . 1 . 1 254 254 PRO CG C 13 27.735 0.07 . 1 . . . . . 312 PRO CG . 52969 1 170 . 1 . 1 254 254 PRO CD C 13 51.337 0.17 . 1 . . . . . 312 PRO CD . 52969 1 171 . 1 . 1 254 254 PRO N N 15 129.761 0.11 . 1 . . . . . 312 PRO N . 52969 1 172 . 1 . 1 255 255 VAL C C 13 174.647 0.06 . 1 . . . . . 313 VAL C . 52969 1 173 . 1 . 1 255 255 VAL CA C 13 61.113 0.1 . 1 . . . . . 313 VAL CA . 52969 1 174 . 1 . 1 255 255 VAL CB C 13 35.323 0.11 . 1 . . . . . 313 VAL CB . 52969 1 175 . 1 . 1 255 255 VAL CG1 C 13 23.27 0.09 . 2 . . . . . 313 VAL CG1 . 52969 1 176 . 1 . 1 255 255 VAL CG2 C 13 21.701 0.09 . 2 . . . . . 313 VAL CG2 . 52969 1 177 . 1 . 1 255 255 VAL N N 15 119.345 0.3 . 1 . . . . . 313 VAL N . 52969 1 178 . 1 . 1 256 256 ASP C C 13 174.631 0.08 . 1 . . . . . 314 ASP C . 52969 1 179 . 1 . 1 256 256 ASP CA C 13 53.007 0.11 . 1 . . . . . 314 ASP CA . 52969 1 180 . 1 . 1 256 256 ASP CB C 13 42.302 0.06 . 1 . . . . . 314 ASP CB . 52969 1 181 . 1 . 1 256 256 ASP CG C 13 179.803 0.06 . 1 . . . . . 314 ASP CG . 52969 1 182 . 1 . 1 256 256 ASP N N 15 128.271 0.09 . 1 . . . . . 314 ASP N . 52969 1 183 . 1 . 1 257 257 LEU C C 13 177.207 0.15 . 1 . . . . . 315 LEU C . 52969 1 184 . 1 . 1 257 257 LEU CA C 13 54.707 0.12 . 1 . . . . . 315 LEU CA . 52969 1 185 . 1 . 1 257 257 LEU CB C 13 42.462 0.08 . 1 . . . . . 315 LEU CB . 52969 1 186 . 1 . 1 257 257 LEU CG C 13 28.029 0.14 . 1 . . . . . 315 LEU CG . 52969 1 187 . 1 . 1 257 257 LEU N N 15 128.277 0.2 . 1 . . . . . 315 LEU N . 52969 1 188 . 1 . 1 258 258 SER C C 13 174.343 0.05 . 1 . . . . . 316 SER C . 52969 1 189 . 1 . 1 258 258 SER CA C 13 59.986 0.13 . 1 . . . . . 316 SER CA . 52969 1 190 . 1 . 1 258 258 SER CB C 13 65.29 0.1 . 1 . . . . . 316 SER CB . 52969 1 191 . 1 . 1 258 258 SER N N 15 120.712 0.17 . 1 . . . . . 316 SER N . 52969 1 192 . 1 . 1 278 278 GLN C C 13 174.226 0.02 . 1 . . . . . 336 GLN C . 52969 1 193 . 1 . 1 279 279 VAL C C 13 174.064 0.15 . 1 . . . . . 337 VAL C . 52969 1 194 . 1 . 1 279 279 VAL CA C 13 60.568 0.1 . 1 . . . . . 337 VAL CA . 52969 1 195 . 1 . 1 279 279 VAL CB C 13 35.405 0.09 . 1 . . . . . 337 VAL CB . 52969 1 196 . 1 . 1 279 279 VAL CG1 C 13 21.886 0.06 . 2 . . . . . 337 VAL CG1 . 52969 1 197 . 1 . 1 279 279 VAL CG2 C 13 20.852 0.07 . 2 . . . . . 337 VAL CG2 . 52969 1 198 . 1 . 1 279 279 VAL N N 15 123.801 0.05 . 1 . . . . . 337 VAL N . 52969 1 199 . 1 . 1 280 280 GLU C C 13 173.824 0.05 . 1 . . . . . 338 GLU C . 52969 1 200 . 1 . 1 280 280 GLU CA C 13 54.989 0.07 . 1 . . . . . 338 GLU CA . 52969 1 201 . 1 . 1 280 280 GLU CB C 13 33.344 0.09 . 1 . . . . . 338 GLU CB . 52969 1 202 . 1 . 1 280 280 GLU CG C 13 36.341 0.04 . 1 . . . . . 338 GLU CG . 52969 1 203 . 1 . 1 280 280 GLU CD C 13 182.508 0.07 . 1 . . . . . 338 GLU CD . 52969 1 204 . 1 . 1 280 280 GLU N N 15 130.366 0.16 . 1 . . . . . 338 GLU N . 52969 1 205 . 1 . 1 281 281 VAL C C 13 174.881 0.11 . 1 . . . . . 339 VAL C . 52969 1 206 . 1 . 1 281 281 VAL CA C 13 61.474 0.08 . 1 . . . . . 339 VAL CA . 52969 1 207 . 1 . 1 281 281 VAL CB C 13 34.714 0.1 . 1 . . . . . 339 VAL CB . 52969 1 208 . 1 . 1 281 281 VAL CG1 C 13 21.624 0.12 . 2 . . . . . 339 VAL CG1 . 52969 1 209 . 1 . 1 281 281 VAL CG2 C 13 20.854 0.07 . 2 . . . . . 339 VAL CG2 . 52969 1 210 . 1 . 1 281 281 VAL N N 15 128.502 0.18 . 1 . . . . . 339 VAL N . 52969 1 211 . 1 . 1 282 282 LYS C C 13 175.817 0.09 . 1 . . . . . 340 LYS C . 52969 1 212 . 1 . 1 282 282 LYS CA C 13 54.812 0.07 . 1 . . . . . 340 LYS CA . 52969 1 213 . 1 . 1 282 282 LYS CB C 13 37.958 0.07 . 1 . . . . . 340 LYS CB . 52969 1 214 . 1 . 1 282 282 LYS CG C 13 25.692 0.1 . 1 . . . . . 340 LYS CG . 52969 1 215 . 1 . 1 282 282 LYS N N 15 124.209 0.17 . 1 . . . . . 340 LYS N . 52969 1 216 . 1 . 1 283 283 SER C C 13 173.39 0.06 . 1 . . . . . 341 SER C . 52969 1 217 . 1 . 1 283 283 SER CA C 13 59.838 0.11 . 1 . . . . . 341 SER CA . 52969 1 218 . 1 . 1 283 283 SER CB C 13 66.36 0.05 . 1 . . . . . 341 SER CB . 52969 1 219 . 1 . 1 283 283 SER N N 15 124.405 0.08 . 1 . . . . . 341 SER N . 52969 1 220 . 1 . 1 284 284 GLU C C 13 175.084 0.06 . 1 . . . . . 342 GLU C . 52969 1 221 . 1 . 1 284 284 GLU CA C 13 53.453 0.07 . 1 . . . . . 342 GLU CA . 52969 1 222 . 1 . 1 284 284 GLU CB C 13 34.696 0.05 . 1 . . . . . 342 GLU CB . 52969 1 223 . 1 . 1 284 284 GLU CG C 13 36.182 0.07 . 1 . . . . . 342 GLU CG . 52969 1 224 . 1 . 1 284 284 GLU CD C 13 182.261 0.08 . 1 . . . . . 342 GLU CD . 52969 1 225 . 1 . 1 284 284 GLU N N 15 123.587 0.16 . 1 . . . . . 342 GLU N . 52969 1 226 . 1 . 1 285 285 LYS C C 13 175.757 0.08 . 1 . . . . . 343 LYS C . 52969 1 227 . 1 . 1 285 285 LYS CA C 13 57.774 0.09 . 1 . . . . . 343 LYS CA . 52969 1 228 . 1 . 1 285 285 LYS CB C 13 29.252 0.05 . 1 . . . . . 343 LYS CB . 52969 1 229 . 1 . 1 285 285 LYS CG C 13 26.977 0.06 . 1 . . . . . 343 LYS CG . 52969 1 230 . 1 . 1 285 285 LYS CD C 13 30.555 0.08 . 1 . . . . . 343 LYS CD . 52969 1 231 . 1 . 1 285 285 LYS CE C 13 42.759 0.09 . 1 . . . . . 343 LYS CE . 52969 1 232 . 1 . 1 285 285 LYS N N 15 121.499 0.14 . 1 . . . . . 343 LYS N . 52969 1 233 . 1 . 1 286 286 LEU C C 13 175.034 0.07 . 1 . . . . . 344 LEU C . 52969 1 234 . 1 . 1 286 286 LEU CA C 13 53.602 0.08 . 1 . . . . . 344 LEU CA . 52969 1 235 . 1 . 1 286 286 LEU CB C 13 43.1 0.08 . 1 . . . . . 344 LEU CB . 52969 1 236 . 1 . 1 286 286 LEU CG C 13 28.559 0.1 . 1 . . . . . 344 LEU CG . 52969 1 237 . 1 . 1 286 286 LEU CD1 C 13 25.723 0.06 . 2 . . . . . 344 LEU CD1 . 52969 1 238 . 1 . 1 286 286 LEU N N 15 120.734 0.12 . 1 . . . . . 344 LEU N . 52969 1 239 . 1 . 1 287 287 ASP C C 13 174.67 0.09 . 1 . . . . . 345 ASP C . 52969 1 240 . 1 . 1 287 287 ASP CA C 13 53.141 0.07 . 1 . . . . . 345 ASP CA . 52969 1 241 . 1 . 1 287 287 ASP CB C 13 43.034 0.09 . 1 . . . . . 345 ASP CB . 52969 1 242 . 1 . 1 287 287 ASP CG C 13 181.125 0.03 . 1 . . . . . 345 ASP CG . 52969 1 243 . 1 . 1 287 287 ASP N N 15 125.92 0.14 . 1 . . . . . 345 ASP N . 52969 1 244 . 1 . 1 288 288 PHE C C 13 175.93 0.03 . 1 . . . . . 346 PHE C . 52969 1 245 . 1 . 1 288 288 PHE CA C 13 52.76 0.08 . 1 . . . . . 346 PHE CA . 52969 1 246 . 1 . 1 288 288 PHE CB C 13 40.06 0.11 . 1 . . . . . 346 PHE CB . 52969 1 247 . 1 . 1 288 288 PHE CG C 13 138.975 0.05 . 1 . . . . . 346 PHE CG . 52969 1 248 . 1 . 1 288 288 PHE CD1 C 13 130.857 0 . 3 . . . . . 346 PHE CD1 . 52969 1 249 . 1 . 1 288 288 PHE CE1 C 13 128.426 0 . 3 . . . . . 346 PHE CE1 . 52969 1 250 . 1 . 1 288 288 PHE N N 15 124.594 0.16 . 1 . . . . . 346 PHE N . 52969 1 251 . 1 . 1 292 292 VAL C C 13 174.351 0 . 1 . . . . . 350 VAL C . 52969 1 252 . 1 . 1 293 293 GLN C C 13 175.254 0.13 . 1 . . . . . 351 GLN C . 52969 1 253 . 1 . 1 293 293 GLN CA C 13 54.872 0.11 . 1 . . . . . 351 GLN CA . 52969 1 254 . 1 . 1 293 293 GLN CB C 13 33.435 0.15 . 1 . . . . . 351 GLN CB . 52969 1 255 . 1 . 1 293 293 GLN CG C 13 34.057 0.09 . 1 . . . . . 351 GLN CG . 52969 1 256 . 1 . 1 293 293 GLN CD C 13 178.336 0.11 . 1 . . . . . 351 GLN CD . 52969 1 257 . 1 . 1 293 293 GLN N N 15 124.645 0.06 . 1 . . . . . 351 GLN N . 52969 1 258 . 1 . 1 293 293 GLN NE2 N 15 111.771 0.06 . 1 . . . . . 351 GLN NE2 . 52969 1 259 . 1 . 1 294 294 SER C C 13 174.984 0.14 . 1 . . . . . 352 SER C . 52969 1 260 . 1 . 1 294 294 SER CA C 13 54.752 0.1 . 1 . . . . . 352 SER CA . 52969 1 261 . 1 . 1 294 294 SER CB C 13 64.417 0.09 . 1 . . . . . 352 SER CB . 52969 1 262 . 1 . 1 294 294 SER N N 15 116.164 0.1 . 1 . . . . . 352 SER N . 52969 1 263 . 1 . 1 295 295 LYS C C 13 175.408 0.07 . 1 . . . . . 353 LYS C . 52969 1 264 . 1 . 1 295 295 LYS CA C 13 56.37 0.07 . 1 . . . . . 353 LYS CA . 52969 1 265 . 1 . 1 295 295 LYS CB C 13 35.391 0.1 . 1 . . . . . 353 LYS CB . 52969 1 266 . 1 . 1 295 295 LYS CG C 13 26.694 0.09 . 1 . . . . . 353 LYS CG . 52969 1 267 . 1 . 1 295 295 LYS CD C 13 30.772 0.07 . 1 . . . . . 353 LYS CD . 52969 1 268 . 1 . 1 295 295 LYS CE C 13 42.671 0.08 . 1 . . . . . 353 LYS CE . 52969 1 269 . 1 . 1 295 295 LYS N N 15 126.876 0.23 . 1 . . . . . 353 LYS N . 52969 1 270 . 1 . 1 296 296 ILE C C 13 177.625 0.07 . 1 . . . . . 354 ILE C . 52969 1 271 . 1 . 1 296 296 ILE CA C 13 59.557 0.07 . 1 . . . . . 354 ILE CA . 52969 1 272 . 1 . 1 296 296 ILE CB C 13 40.031 0.06 . 1 . . . . . 354 ILE CB . 52969 1 273 . 1 . 1 296 296 ILE CG1 C 13 27.566 0.08 . 1 . . . . . 354 ILE CG1 . 52969 1 274 . 1 . 1 296 296 ILE CG2 C 13 17.637 0.06 . 1 . . . . . 354 ILE CG2 . 52969 1 275 . 1 . 1 296 296 ILE CD1 C 13 13.422 0.07 . 1 . . . . . 354 ILE CD1 . 52969 1 276 . 1 . 1 296 296 ILE N N 15 123.757 0.08 . 1 . . . . . 354 ILE N . 52969 1 277 . 1 . 1 297 297 GLY C C 13 172.332 0.07 . 1 . . . . . 355 GLY C . 52969 1 278 . 1 . 1 297 297 GLY CA C 13 47.259 0.07 . 1 . . . . . 355 GLY CA . 52969 1 279 . 1 . 1 297 297 GLY N N 15 110.854 0.14 . 1 . . . . . 355 GLY N . 52969 1 280 . 1 . 1 298 298 SER C C 13 173.879 0.07 . 1 . . . . . 356 SER C . 52969 1 281 . 1 . 1 298 298 SER CA C 13 57.15 0.06 . 1 . . . . . 356 SER CA . 52969 1 282 . 1 . 1 298 298 SER CB C 13 67.078 0.07 . 1 . . . . . 356 SER CB . 52969 1 283 . 1 . 1 298 298 SER N N 15 111.872 0.11 . 1 . . . . . 356 SER N . 52969 1 284 . 1 . 1 299 299 LEU C C 13 175.019 0.12 . 1 . . . . . 357 LEU C . 52969 1 285 . 1 . 1 299 299 LEU CA C 13 56.451 0.07 . 1 . . . . . 357 LEU CA . 52969 1 286 . 1 . 1 299 299 LEU CB C 13 44.384 0.07 . 1 . . . . . 357 LEU CB . 52969 1 287 . 1 . 1 299 299 LEU CG C 13 27.753 0.07 . 1 . . . . . 357 LEU CG . 52969 1 288 . 1 . 1 299 299 LEU CD1 C 13 29.816 0.07 . 2 . . . . . 357 LEU CD1 . 52969 1 289 . 1 . 1 299 299 LEU CD2 C 13 25.447 0.06 . 2 . . . . . 357 LEU CD2 . 52969 1 290 . 1 . 1 299 299 LEU N N 15 122.065 0.17 . 1 . . . . . 357 LEU N . 52969 1 291 . 1 . 1 300 300 ASP C C 13 174.266 0.09 . 1 . . . . . 358 ASP C . 52969 1 292 . 1 . 1 300 300 ASP CA C 13 53.109 0.08 . 1 . . . . . 358 ASP CA . 52969 1 293 . 1 . 1 300 300 ASP CB C 13 42.77 0.08 . 1 . . . . . 358 ASP CB . 52969 1 294 . 1 . 1 300 300 ASP CG C 13 179.713 0.05 . 1 . . . . . 358 ASP CG . 52969 1 295 . 1 . 1 300 300 ASP N N 15 125.45 0.17 . 1 . . . . . 358 ASP N . 52969 1 296 . 1 . 1 301 301 ASN C C 13 175.066 0.04 . 1 . . . . . 359 ASN C . 52969 1 297 . 1 . 1 301 301 ASN CA C 13 53.784 0.08 . 1 . . . . . 359 ASN CA . 52969 1 298 . 1 . 1 301 301 ASN CB C 13 40.291 0.1 . 1 . . . . . 359 ASN CB . 52969 1 299 . 1 . 1 301 301 ASN CG C 13 173.118 0.05 . 1 . . . . . 359 ASN CG . 52969 1 300 . 1 . 1 301 301 ASN N N 15 126.89 0.12 . 1 . . . . . 359 ASN N . 52969 1 301 . 1 . 1 301 301 ASN ND2 N 15 113.998 0.06 . 1 . . . . . 359 ASN ND2 . 52969 1 302 . 1 . 1 302 302 ILE C C 13 174.225 0.36 . 1 . . . . . 360 ILE C . 52969 1 303 . 1 . 1 302 302 ILE CA C 13 59.41 0.09 . 1 . . . . . 360 ILE CA . 52969 1 304 . 1 . 1 302 302 ILE CB C 13 42.723 0.1 . 1 . . . . . 360 ILE CB . 52969 1 305 . 1 . 1 302 302 ILE CG1 C 13 26.88 0.58 . 1 . . . . . 360 ILE CG1 . 52969 1 306 . 1 . 1 302 302 ILE CG2 C 13 16.841 0.13 . 1 . . . . . 360 ILE CG2 . 52969 1 307 . 1 . 1 302 302 ILE CD1 C 13 13.498 0.04 . 1 . . . . . 360 ILE CD1 . 52969 1 308 . 1 . 1 302 302 ILE N N 15 126.424 0.15 . 1 . . . . . 360 ILE N . 52969 1 309 . 1 . 1 303 303 THR C C 13 173.433 0.08 . 1 . . . . . 361 THR C . 52969 1 310 . 1 . 1 303 303 THR CA C 13 63.602 0.07 . 1 . . . . . 361 THR CA . 52969 1 311 . 1 . 1 303 303 THR CB C 13 70.298 0.15 . 1 . . . . . 361 THR CB . 52969 1 312 . 1 . 1 303 303 THR CG2 C 13 23.306 0.08 . 1 . . . . . 361 THR CG2 . 52969 1 313 . 1 . 1 303 303 THR N N 15 124.504 0.13 . 1 . . . . . 361 THR N . 52969 1 314 . 1 . 1 304 304 HIS C C 13 175.003 0.11 . 1 . . . . . 362 HIS C . 52969 1 315 . 1 . 1 304 304 HIS CA C 13 52.001 0.08 . 1 . . . . . 362 HIS CA . 52969 1 316 . 1 . 1 304 304 HIS CB C 13 32.735 0.13 . 1 . . . . . 362 HIS CB . 52969 1 317 . 1 . 1 304 304 HIS N N 15 128.52 0.16 . 1 . . . . . 362 HIS N . 52969 1 318 . 1 . 1 305 305 VAL C C 13 171.334 0.06 . 1 . . . . . 363 VAL C . 52969 1 319 . 1 . 1 305 305 VAL CA C 13 58.758 0.1 . 1 . . . . . 363 VAL CA . 52969 1 320 . 1 . 1 305 305 VAL CB C 13 33.789 0.05 . 1 . . . . . 363 VAL CB . 52969 1 321 . 1 . 1 305 305 VAL CG1 C 13 22.156 0.05 . 2 . . . . . 363 VAL CG1 . 52969 1 322 . 1 . 1 305 305 VAL CG2 C 13 20.565 0.15 . 2 . . . . . 363 VAL CG2 . 52969 1 323 . 1 . 1 305 305 VAL N N 15 127.356 0.09 . 1 . . . . . 363 VAL N . 52969 1 324 . 1 . 1 306 306 PRO C C 13 178.364 0.1 . 1 . . . . . 364 PRO C . 52969 1 325 . 1 . 1 306 306 PRO CA C 13 61.02 0.11 . 1 . . . . . 364 PRO CA . 52969 1 326 . 1 . 1 306 306 PRO CB C 13 34.381 0.13 . 1 . . . . . 364 PRO CB . 52969 1 327 . 1 . 1 306 306 PRO CD C 13 48.615 0.14 . 1 . . . . . 364 PRO CD . 52969 1 328 . 1 . 1 306 306 PRO N N 15 137.457 0.07 . 1 . . . . . 364 PRO N . 52969 1 329 . 1 . 1 307 307 GLY C C 13 175.221 0.11 . 1 . . . . . 365 GLY C . 52969 1 330 . 1 . 1 307 307 GLY CA C 13 45.827 0.07 . 1 . . . . . 365 GLY CA . 52969 1 331 . 1 . 1 307 307 GLY N N 15 106.016 0.1 . 1 . . . . . 365 GLY N . 52969 1 332 . 1 . 1 308 308 GLY C C 13 176.902 0.11 . 1 . . . . . 366 GLY C . 52969 1 333 . 1 . 1 308 308 GLY CA C 13 46.873 0.08 . 1 . . . . . 366 GLY CA . 52969 1 334 . 1 . 1 308 308 GLY N N 15 116.138 0.1 . 1 . . . . . 366 GLY N . 52969 1 335 . 1 . 1 309 309 GLY C C 13 168.437 0.08 . 1 . . . . . 367 GLY C . 52969 1 336 . 1 . 1 309 309 GLY CA C 13 49.356 0.07 . 1 . . . . . 367 GLY CA . 52969 1 337 . 1 . 1 309 309 GLY N N 15 118.117 0.14 . 1 . . . . . 367 GLY N . 52969 1 338 . 1 . 1 310 310 ASN C C 13 174.441 0.09 . 1 . . . . . 368 ASN C . 52969 1 339 . 1 . 1 310 310 ASN CA C 13 52.962 0.12 . 1 . . . . . 368 ASN CA . 52969 1 340 . 1 . 1 310 310 ASN CB C 13 40.959 0.08 . 1 . . . . . 368 ASN CB . 52969 1 341 . 1 . 1 310 310 ASN CG C 13 178.418 0.1 . 1 . . . . . 368 ASN CG . 52969 1 342 . 1 . 1 310 310 ASN N N 15 125.187 0.11 . 1 . . . . . 368 ASN N . 52969 1 343 . 1 . 1 310 310 ASN ND2 N 15 116.15 0.11 . 1 . . . . . 368 ASN ND2 . 52969 1 344 . 1 . 1 311 311 GLN C C 13 175.651 0.04 . 1 . . . . . 369 GLN C . 52969 1 345 . 1 . 1 311 311 GLN N N 15 122 0 . 1 . . . . . 369 GLN N . 52969 1 346 . 1 . 1 312 312 LYS C C 13 174.141 0.11 . 1 . . . . . 370 LYS C . 52969 1 347 . 1 . 1 312 312 LYS CA C 13 55.394 0.06 . 1 . . . . . 370 LYS CA . 52969 1 348 . 1 . 1 312 312 LYS CB C 13 38.154 0.07 . 1 . . . . . 370 LYS CB . 52969 1 349 . 1 . 1 312 312 LYS CG C 13 26.148 0.07 . 1 . . . . . 370 LYS CG . 52969 1 350 . 1 . 1 312 312 LYS CD C 13 30.185 0.06 . 1 . . . . . 370 LYS CD . 52969 1 351 . 1 . 1 312 312 LYS CE C 13 43.412 0.06 . 1 . . . . . 370 LYS CE . 52969 1 352 . 1 . 1 312 312 LYS N N 15 126.4 0.09 . 1 . . . . . 370 LYS N . 52969 1 353 . 1 . 1 313 313 ILE C C 13 173.59 0.1 . 1 . . . . . 371 ILE C . 52969 1 354 . 1 . 1 313 313 ILE CA C 13 61.374 0.06 . 1 . . . . . 371 ILE CA . 52969 1 355 . 1 . 1 313 313 ILE CB C 13 40.989 0.04 . 1 . . . . . 371 ILE CB . 52969 1 356 . 1 . 1 313 313 ILE CG1 C 13 29.354 0.09 . 1 . . . . . 371 ILE CG1 . 52969 1 357 . 1 . 1 313 313 ILE CG2 C 13 17.014 0.07 . 1 . . . . . 371 ILE CG2 . 52969 1 358 . 1 . 1 313 313 ILE CD1 C 13 14.947 0.05 . 1 . . . . . 371 ILE CD1 . 52969 1 359 . 1 . 1 313 313 ILE N N 15 127.072 0.19 . 1 . . . . . 371 ILE N . 52969 1 360 . 1 . 1 314 314 GLU C C 13 174.57 0.09 . 1 . . . . . 372 GLU C . 52969 1 361 . 1 . 1 314 314 GLU CA C 13 53.794 0.19 . 1 . . . . . 372 GLU CA . 52969 1 362 . 1 . 1 314 314 GLU CB C 13 34.84 0.08 . 1 . . . . . 372 GLU CB . 52969 1 363 . 1 . 1 314 314 GLU CG C 13 36.061 0.08 . 1 . . . . . 372 GLU CG . 52969 1 364 . 1 . 1 314 314 GLU CD C 13 182.465 0.15 . 1 . . . . . 372 GLU CD . 52969 1 365 . 1 . 1 314 314 GLU N N 15 130.686 0.11 . 1 . . . . . 372 GLU N . 52969 1 366 . 1 . 1 315 315 THR C C 13 173.983 0.07 . 1 . . . . . 373 THR C . 52969 1 367 . 1 . 1 315 315 THR CA C 13 59.213 0.08 . 1 . . . . . 373 THR CA . 52969 1 368 . 1 . 1 315 315 THR CB C 13 71.091 0.07 . 1 . . . . . 373 THR CB . 52969 1 369 . 1 . 1 315 315 THR CG2 C 13 20.526 0.13 . 1 . . . . . 373 THR CG2 . 52969 1 370 . 1 . 1 315 315 THR N N 15 116.298 0.16 . 1 . . . . . 373 THR N . 52969 1 371 . 1 . 1 316 316 HIS C C 13 174.401 0 . 1 . . . . . 374 HIS C . 52969 1 372 . 1 . 1 316 316 HIS CA C 13 55.558 0.21 . 1 . . . . . 374 HIS CA . 52969 1 373 . 1 . 1 316 316 HIS CG C 13 133.234 0.08 . 1 . . . . . 374 HIS CG . 52969 1 374 . 1 . 1 316 316 HIS CD2 C 13 118.84 0.18 . 1 . . . . . 374 HIS CD2 . 52969 1 375 . 1 . 1 316 316 HIS N N 15 121.333 0.08 . 1 . . . . . 374 HIS N . 52969 1 376 . 1 . 1 362 362 VAL C C 13 177.118 0.12 . 1 . . . . . 420 VAL C . 52969 1 377 . 1 . 1 362 362 VAL CA C 13 60.889 0.1 . 1 . . . . . 420 VAL CA . 52969 1 378 . 1 . 1 362 362 VAL CB C 13 35.883 0.07 . 1 . . . . . 420 VAL CB . 52969 1 379 . 1 . 1 362 362 VAL CG1 C 13 20.75 0.06 . 2 . . . . . 420 VAL CG1 . 52969 1 380 . 1 . 1 362 362 VAL N N 15 125.625 0.03 . 1 . . . . . 420 VAL N . 52969 1 381 . 1 . 1 363 363 ASP C C 13 176.478 0.08 . 1 . . . . . 421 ASP C . 52969 1 382 . 1 . 1 363 363 ASP CA C 13 57.417 0.1 . 1 . . . . . 421 ASP CA . 52969 1 383 . 1 . 1 363 363 ASP CB C 13 41.553 0.12 . 1 . . . . . 421 ASP CB . 52969 1 384 . 1 . 1 363 363 ASP CG C 13 182.881 0.13 . 1 . . . . . 421 ASP CG . 52969 1 385 . 1 . 1 363 363 ASP N N 15 125.87 0.13 . 1 . . . . . 421 ASP N . 52969 1 386 . 1 . 1 364 364 SER C C 13 168.922 0.06 . 1 . . . . . 422 SER C . 52969 1 387 . 1 . 1 364 364 SER CA C 13 55.369 0.08 . 1 . . . . . 422 SER CA . 52969 1 388 . 1 . 1 364 364 SER CB C 13 65.425 0.13 . 1 . . . . . 422 SER CB . 52969 1 389 . 1 . 1 364 364 SER N N 15 114.377 0.13 . 1 . . . . . 422 SER N . 52969 1 390 . 1 . 1 365 365 PRO CA C 13 62.115 0.06 . 1 . . . . . 423 PRO CA . 52969 1 391 . 1 . 1 365 365 PRO CD C 13 51.304 0.03 . 1 . . . . . 423 PRO CD . 52969 1 392 . 1 . 1 365 365 PRO N N 15 129.849 0.1 . 1 . . . . . 423 PRO N . 52969 1 393 . 1 . 1 374 374 VAL C C 13 174.671 0.12 . 1 . . . . . 432 VAL C . 52969 1 394 . 1 . 1 375 375 SER C C 13 173.611 0.07 . 1 . . . . . 433 SER C . 52969 1 395 . 1 . 1 375 375 SER CA C 13 56.198 0.14 . 1 . . . . . 433 SER CA . 52969 1 396 . 1 . 1 375 375 SER CB C 13 66.393 0.07 . 1 . . . . . 433 SER CB . 52969 1 397 . 1 . 1 375 375 SER N N 15 120.979 0.06 . 1 . . . . . 433 SER N . 52969 1 398 . 1 . 1 376 376 ALA C C 13 177.152 0.1 . 1 . . . . . 434 ALA C . 52969 1 399 . 1 . 1 376 376 ALA CA C 13 51.604 0.08 . 1 . . . . . 434 ALA CA . 52969 1 400 . 1 . 1 376 376 ALA CB C 13 20.661 0.11 . 1 . . . . . 434 ALA CB . 52969 1 401 . 1 . 1 376 376 ALA N N 15 130.117 0.18 . 1 . . . . . 434 ALA N . 52969 1 402 . 1 . 1 377 377 SER C C 13 172.222 0.08 . 1 . . . . . 435 SER C . 52969 1 403 . 1 . 1 377 377 SER CA C 13 56.53 0.15 . 1 . . . . . 435 SER CA . 52969 1 404 . 1 . 1 377 377 SER CB C 13 64.782 0.07 . 1 . . . . . 435 SER CB . 52969 1 405 . 1 . 1 377 377 SER N N 15 119.178 0.08 . 1 . . . . . 435 SER N . 52969 1 406 . 1 . 1 378 378 LEU C C 13 176.169 0.13 . 1 . . . . . 436 LEU C . 52969 1 407 . 1 . 1 378 378 LEU CA C 13 55.785 0.08 . 1 . . . . . 436 LEU CA . 52969 1 408 . 1 . 1 378 378 LEU CB C 13 44.849 0.05 . 1 . . . . . 436 LEU CB . 52969 1 409 . 1 . 1 378 378 LEU CG C 13 28.943 0.05 . 1 . . . . . 436 LEU CG . 52969 1 410 . 1 . 1 378 378 LEU CD1 C 13 30.745 0.06 . 2 . . . . . 436 LEU CD1 . 52969 1 411 . 1 . 1 378 378 LEU CD2 C 13 24.798 0.08 . 2 . . . . . 436 LEU CD2 . 52969 1 412 . 1 . 1 378 378 LEU N N 15 131.401 0.1 . 1 . . . . . 436 LEU N . 52969 1 413 . 1 . 1 379 379 ALA C C 13 175.127 0.05 . 1 . . . . . 437 ALA C . 52969 1 414 . 1 . 1 379 379 ALA CA C 13 51.432 0.1 . 1 . . . . . 437 ALA CA . 52969 1 415 . 1 . 1 379 379 ALA CB C 13 23.452 0.06 . 1 . . . . . 437 ALA CB . 52969 1 416 . 1 . 1 379 379 ALA N N 15 125.318 0.13 . 1 . . . . . 437 ALA N . 52969 1 stop_ save_