data_25005 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; THREE-DIMENSIONAL STRUCTURE OF CAP-GLY DOMAIN ASSEMBLED ON MICROTUBULES DETERMINED BY MAS NMR SPECTROSCOPY ; _BMRB_accession_number 25005 _BMRB_flat_file_name bmr25005.str _Entry_type original _Submission_date 2014-06-08 _Accession_date 2014-06-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yan Si . . 2 Polenova Tatyana . . 3 Williams John C. . 4 Hou Guangjin . . 5 Zhang Huilan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 243 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 17937 'CAP-Gly Domain of Mammalian Dynactin' 19025 'CAP-Gly Domain of Mammalian at 19.9 T' 19031 'p150Glued CAP-Gly Domain in complex with EB1 at 19.9 T' stop_ _Original_release_date 2015-10-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; THREE-DIMENSIONAL STRUCTURE OF CAP-GLY DOMAIN ASSEMBLED ON MICROTUBULES DETERMINED BY MAS NMR SPECTROSCOPY ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yan Si . . 2 Polenova Tatyana . . 3 Williams John . . 4 Zhang Huilan . . 5 Hou Guangjin . . 6 Ahmed Shubbir . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CAP-GLY DOMAIN' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CAP-Gly $CAP-Gly 'Bovine Alpha Tubulin' $Bovine_Alpha_Tubulin 'Bovine Beta Tubulin' $Bovine_Beta_Tubulin Taxol $entity_TA1 GTP $entity_GTP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CAP-Gly _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CAP-Gly _Molecular_mass 7572.696 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; STEASARPLRVGSRVEVIGK GHRGTVAYVGATLFATGKWV GVILDEAKGKNDGTVQGRKY FTCDEGHGIFVRQSQIQVFE DGADTTSPE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 SER 2 20 THR 3 21 GLU 4 22 ALA 5 23 SER 6 24 ALA 7 25 ARG 8 26 PRO 9 27 LEU 10 28 ARG 11 29 VAL 12 30 GLY 13 31 SER 14 32 ARG 15 33 VAL 16 34 GLU 17 35 VAL 18 36 ILE 19 37 GLY 20 38 LYS 21 39 GLY 22 40 HIS 23 41 ARG 24 42 GLY 25 43 THR 26 44 VAL 27 45 ALA 28 46 TYR 29 47 VAL 30 48 GLY 31 49 ALA 32 50 THR 33 51 LEU 34 52 PHE 35 53 ALA 36 54 THR 37 55 GLY 38 56 LYS 39 57 TRP 40 58 VAL 41 59 GLY 42 60 VAL 43 61 ILE 44 62 LEU 45 63 ASP 46 64 GLU 47 65 ALA 48 66 LYS 49 67 GLY 50 68 LYS 51 69 ASN 52 70 ASP 53 71 GLY 54 72 THR 55 73 VAL 56 74 GLN 57 75 GLY 58 76 ARG 59 77 LYS 60 78 TYR 61 79 PHE 62 80 THR 63 81 CYS 64 82 ASP 65 83 GLU 66 84 GLY 67 85 HIS 68 86 GLY 69 87 ILE 70 88 PHE 71 89 VAL 72 90 ARG 73 91 GLN 74 92 SER 75 93 GLN 76 94 ILE 77 95 GLN 78 96 VAL 79 97 PHE 80 98 GLU 81 99 ASP 82 100 GLY 83 101 ALA 84 102 ASP 85 103 THR 86 104 THR 87 105 SER 88 106 PRO 89 107 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17937 CAP-Gly 98.88 88 100.00 100.00 9.76e-56 BMRB 17938 CAP-Gly 98.88 88 100.00 100.00 9.76e-56 BMRB 19025 CAP-Gly 100.00 89 100.00 100.00 2.00e-56 BMRB 19031 CAP-Gly 100.00 89 100.00 100.00 2.00e-56 PDB 1TXQ "Crystal Structure Of The Eb1 C-Terminal Domain Complexed With The Cap-Gly Domain Of P150glued" 100.00 93 98.88 98.88 7.72e-56 PDB 2HKN "Crystal Structure Of The Cap-Gly Domain Of Human Dynactin-1 (P150- Glued)" 100.00 97 98.88 98.88 1.00e-55 PDB 2HKQ "Crystal Structure Of The C-Terminal Domain Of Human Eb1 In Complex With The Cap-Gly Domain Of Human Dynactin-1 (P150-Glued)" 100.00 97 98.88 98.88 1.00e-55 PDB 2HL3 "Crystal Structure Of The A49m Mutant Cap-gly Domain Of Human Dynactin- 1 (p150-glued) In Complex With Human Eb1 C-terminal Hexa" 100.00 97 97.75 97.75 3.78e-55 PDB 2HL5 "Crystal Structure Of The C-Terminal Domain Of Human Eb1 In Complex With The A49m Mutant Cap-Gly Domain Of Human Dynactin-1 (P15" 100.00 97 97.75 97.75 3.78e-55 PDB 2HQH "Crystal Structure Of P150glued And Clip-170" 100.00 93 98.88 98.88 7.72e-56 PDB 2M02 "3d Structure Of Cap-gly Domain Of Mammalian Dynactin Determined By Magic Angle Spinning Nmr Spectroscopy" 100.00 89 100.00 100.00 2.00e-56 PDB 2MPX "Three-dimensional Structure Of Cap-gly Domain Assembled On Microtubules Determined By Mas Nmr Spectroscopy" 78.65 70 100.00 100.00 6.36e-42 PDB 3E2U "Crystal Structure Of The Zink-Knuckle 2 Domain Of Human Clip-170 In Complex With Cap-Gly Domain Of Human Dynactin-1 (P150-Glued" 100.00 97 98.88 98.88 1.00e-55 PDB 3TQ7 "Eb1cEB3C HETERODIMER IN COMPLEX WITH THE CAP-Gly Domain Of P150glued" 79.78 71 98.59 98.59 1.25e-41 DBJ BAE34241 "unnamed protein product [Mus musculus]" 100.00 1243 100.00 100.00 7.64e-52 DBJ BAE37079 "unnamed protein product [Mus musculus]" 100.00 395 100.00 100.00 5.84e-57 DBJ BAE42418 "unnamed protein product [Mus musculus]" 100.00 1239 100.00 100.00 1.22e-51 DBJ BAE42912 "unnamed protein product [Mus musculus]" 100.00 1239 100.00 100.00 9.78e-52 DBJ BAE87998 "unnamed protein product [Macaca fascicularis]" 100.00 409 98.88 98.88 6.18e-56 EMBL CAA44091 "150K dynein-associated polypeptide [Rattus norvegicus]" 100.00 1280 100.00 100.00 1.18e-51 EMBL CAA67333 "dynactin [Homo sapiens]" 100.00 1263 98.88 98.88 5.98e-51 EMBL CAE45882 "hypothetical protein [Homo sapiens]" 100.00 1278 98.88 98.88 8.70e-51 EMBL CAH10572 "hypothetical protein [Homo sapiens]" 100.00 890 98.88 98.88 2.49e-51 EMBL CAH10575 "hypothetical protein [Homo sapiens]" 100.00 890 98.88 98.88 2.62e-51 GB AAB57773 "dynactin1 [Mus musculus]" 100.00 1281 100.00 100.00 1.94e-51 GB AAD03694 "dynactin 1 [Homo sapiens]" 100.00 1261 98.88 98.88 5.79e-51 GB AAD55811 "dynactin 1 p150 isoform [Homo sapiens]" 100.00 1278 98.88 98.88 7.89e-51 GB AAH66061 "Dctn1 protein [Mus musculus]" 100.00 1264 98.88 98.88 4.06e-50 GB AAI42510 "DCTN1 protein [Bos taurus]" 100.00 1239 98.88 98.88 4.49e-51 REF NP_001092404 "dynactin subunit 1 [Bos taurus]" 100.00 1239 98.88 98.88 4.49e-51 REF NP_001127253 "dynactin subunit 1 [Pongo abelii]" 66.29 233 100.00 100.00 5.34e-35 REF NP_001128512 "dynactin subunit 1 isoform 3 [Homo sapiens]" 100.00 1253 98.88 98.88 4.60e-51 REF NP_001177765 "dynactin subunit 1 isoform 5 [Homo sapiens]" 100.00 1236 98.88 98.88 4.47e-51 REF NP_001177766 "dynactin subunit 1 isoform 6 [Homo sapiens]" 100.00 1271 98.88 98.88 6.48e-51 SP O08788 "RecName: Full=Dynactin subunit 1; AltName: Full=150 kDa dynein-associated polypeptide; AltName: Full=DAP-150; Short=DP-150; Alt" 100.00 1281 100.00 100.00 1.85e-51 SP P28023 "RecName: Full=Dynactin subunit 1; AltName: Full=150 kDa dynein-associated polypeptide; AltName: Full=DAP-150; Short=DP-150; Alt" 100.00 1280 100.00 100.00 1.18e-51 SP Q14203 "RecName: Full=Dynactin subunit 1; AltName: Full=150 kDa dynein-associated polypeptide; AltName: Full=DAP-150; Short=DP-150; Alt" 100.00 1278 98.88 98.88 7.89e-51 TPG DAA24857 "TPA: dynactin 1 [Bos taurus]" 100.00 1239 98.88 98.88 4.49e-51 stop_ save_ save_Bovine_Alpha_Tubulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Bovine_Alpha_Tubulin _Molecular_mass 7572.696 _Mol_thiol_state 'all free' _Details . _Residue_count 451 _Mol_residue_sequence ; MRECISIHVGQAGVQIGNAC WELYCLEHGIQPDGQMPSDK TIGGGDDSFNTFFSETGAGK HVPRAVFVDLEPTVIDEVRT GTYRQLFHPEQLITGKEDAA NNYARGHYTIGKEIIDLVLD RIRKLADQCTGLQGFSVFHS FGGGTGSGFTSLLMERLSVD YGKKSKLEFSIYPAPQVSTA VVEPYNSILTTHTTLEHSDC AFMVDNEAIYDICRRNLDIE RPTYTNLNRLIGQIVSSITA SLRFDGALNVDLTEFQTNLV PYPRGHFPLATYAPVISAEK AYHEQLSVAEITNACFEPAN QMVKCDPRHGKYMACCLLYR GDVVPKDVNAAIATIKTKRT IQFVDWCPTGFKVGINYEPP TVVPGGDLAKVQRAVCMLSN TTAIAEAWARLDHKFDLMYA KRAFVHWYVGEGMEEGEFSE AREDMAALEKDYEEVGVDSV EGEGEEEGEEY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ARG 3 3 GLU 4 4 CYS 5 5 ILE 6 6 SER 7 7 ILE 8 8 HIS 9 9 VAL 10 10 GLY 11 11 GLN 12 12 ALA 13 13 GLY 14 14 VAL 15 15 GLN 16 16 ILE 17 17 GLY 18 18 ASN 19 19 ALA 20 20 CYS 21 21 TRP 22 22 GLU 23 23 LEU 24 24 TYR 25 25 CYS 26 26 LEU 27 27 GLU 28 28 HIS 29 29 GLY 30 30 ILE 31 31 GLN 32 32 PRO 33 33 ASP 34 34 GLY 35 35 GLN 36 36 MET 37 37 PRO 38 38 SER 39 39 ASP 40 40 LYS 41 41 THR 42 42 ILE 43 43 GLY 44 44 GLY 45 45 GLY 46 46 ASP 47 47 ASP 48 48 SER 49 49 PHE 50 50 ASN 51 51 THR 52 52 PHE 53 53 PHE 54 54 SER 55 55 GLU 56 56 THR 57 57 GLY 58 58 ALA 59 59 GLY 60 60 LYS 61 61 HIS 62 62 VAL 63 63 PRO 64 64 ARG 65 65 ALA 66 66 VAL 67 67 PHE 68 68 VAL 69 69 ASP 70 70 LEU 71 71 GLU 72 72 PRO 73 73 THR 74 74 VAL 75 75 ILE 76 76 ASP 77 77 GLU 78 78 VAL 79 79 ARG 80 80 THR 81 81 GLY 82 82 THR 83 83 TYR 84 84 ARG 85 85 GLN 86 86 LEU 87 87 PHE 88 88 HIS 89 89 PRO 90 90 GLU 91 91 GLN 92 92 LEU 93 93 ILE 94 94 THR 95 95 GLY 96 96 LYS 97 97 GLU 98 98 ASP 99 99 ALA 100 100 ALA 101 101 ASN 102 102 ASN 103 103 TYR 104 104 ALA 105 105 ARG 106 106 GLY 107 107 HIS 108 108 TYR 109 109 THR 110 110 ILE 111 111 GLY 112 112 LYS 113 113 GLU 114 114 ILE 115 115 ILE 116 116 ASP 117 117 LEU 118 118 VAL 119 119 LEU 120 120 ASP 121 121 ARG 122 122 ILE 123 123 ARG 124 124 LYS 125 125 LEU 126 126 ALA 127 127 ASP 128 128 GLN 129 129 CYS 130 130 THR 131 131 GLY 132 132 LEU 133 133 GLN 134 134 GLY 135 135 PHE 136 136 SER 137 137 VAL 138 138 PHE 139 139 HIS 140 140 SER 141 141 PHE 142 142 GLY 143 143 GLY 144 144 GLY 145 145 THR 146 146 GLY 147 147 SER 148 148 GLY 149 149 PHE 150 150 THR 151 151 SER 152 152 LEU 153 153 LEU 154 154 MET 155 155 GLU 156 156 ARG 157 157 LEU 158 158 SER 159 159 VAL 160 160 ASP 161 161 TYR 162 162 GLY 163 163 LYS 164 164 LYS 165 165 SER 166 166 LYS 167 167 LEU 168 168 GLU 169 169 PHE 170 170 SER 171 171 ILE 172 172 TYR 173 173 PRO 174 174 ALA 175 175 PRO 176 176 GLN 177 177 VAL 178 178 SER 179 179 THR 180 180 ALA 181 181 VAL 182 182 VAL 183 183 GLU 184 184 PRO 185 185 TYR 186 186 ASN 187 187 SER 188 188 ILE 189 189 LEU 190 190 THR 191 191 THR 192 192 HIS 193 193 THR 194 194 THR 195 195 LEU 196 196 GLU 197 197 HIS 198 198 SER 199 199 ASP 200 200 CYS 201 201 ALA 202 202 PHE 203 203 MET 204 204 VAL 205 205 ASP 206 206 ASN 207 207 GLU 208 208 ALA 209 209 ILE 210 210 TYR 211 211 ASP 212 212 ILE 213 213 CYS 214 214 ARG 215 215 ARG 216 216 ASN 217 217 LEU 218 218 ASP 219 219 ILE 220 220 GLU 221 221 ARG 222 222 PRO 223 223 THR 224 224 TYR 225 225 THR 226 226 ASN 227 227 LEU 228 228 ASN 229 229 ARG 230 230 LEU 231 231 ILE 232 232 GLY 233 233 GLN 234 234 ILE 235 235 VAL 236 236 SER 237 237 SER 238 238 ILE 239 239 THR 240 240 ALA 241 241 SER 242 242 LEU 243 243 ARG 244 244 PHE 245 245 ASP 246 246 GLY 247 247 ALA 248 248 LEU 249 249 ASN 250 250 VAL 251 251 ASP 252 252 LEU 253 253 THR 254 254 GLU 255 255 PHE 256 256 GLN 257 257 THR 258 258 ASN 259 259 LEU 260 260 VAL 261 261 PRO 262 262 TYR 263 263 PRO 264 264 ARG 265 265 GLY 266 266 HIS 267 267 PHE 268 268 PRO 269 269 LEU 270 270 ALA 271 271 THR 272 272 TYR 273 273 ALA 274 274 PRO 275 275 VAL 276 276 ILE 277 277 SER 278 278 ALA 279 279 GLU 280 280 LYS 281 281 ALA 282 282 TYR 283 283 HIS 284 284 GLU 285 285 GLN 286 286 LEU 287 287 SER 288 288 VAL 289 289 ALA 290 290 GLU 291 291 ILE 292 292 THR 293 293 ASN 294 294 ALA 295 295 CYS 296 296 PHE 297 297 GLU 298 298 PRO 299 299 ALA 300 300 ASN 301 301 GLN 302 302 MET 303 303 VAL 304 304 LYS 305 305 CYS 306 306 ASP 307 307 PRO 308 308 ARG 309 309 HIS 310 310 GLY 311 311 LYS 312 312 TYR 313 313 MET 314 314 ALA 315 315 CYS 316 316 CYS 317 317 LEU 318 318 LEU 319 319 TYR 320 320 ARG 321 321 GLY 322 322 ASP 323 323 VAL 324 324 VAL 325 325 PRO 326 326 LYS 327 327 ASP 328 328 VAL 329 329 ASN 330 330 ALA 331 331 ALA 332 332 ILE 333 333 ALA 334 334 THR 335 335 ILE 336 336 LYS 337 337 THR 338 338 LYS 339 339 ARG 340 340 THR 341 341 ILE 342 342 GLN 343 343 PHE 344 344 VAL 345 345 ASP 346 346 TRP 347 347 CYS 348 348 PRO 349 349 THR 350 350 GLY 351 351 PHE 352 352 LYS 353 353 VAL 354 354 GLY 355 355 ILE 356 356 ASN 357 357 TYR 358 358 GLU 359 359 PRO 360 360 PRO 361 361 THR 362 362 VAL 363 363 VAL 364 364 PRO 365 365 GLY 366 366 GLY 367 367 ASP 368 368 LEU 369 369 ALA 370 370 LYS 371 371 VAL 372 372 GLN 373 373 ARG 374 374 ALA 375 375 VAL 376 376 CYS 377 377 MET 378 378 LEU 379 379 SER 380 380 ASN 381 381 THR 382 382 THR 383 383 ALA 384 384 ILE 385 385 ALA 386 386 GLU 387 387 ALA 388 388 TRP 389 389 ALA 390 390 ARG 391 391 LEU 392 392 ASP 393 393 HIS 394 394 LYS 395 395 PHE 396 396 ASP 397 397 LEU 398 398 MET 399 399 TYR 400 400 ALA 401 401 LYS 402 402 ARG 403 403 ALA 404 404 PHE 405 405 VAL 406 406 HIS 407 407 TRP 408 408 TYR 409 409 VAL 410 410 GLY 411 411 GLU 412 412 GLY 413 413 MET 414 414 GLU 415 415 GLU 416 416 GLY 417 417 GLU 418 418 PHE 419 419 SER 420 420 GLU 421 421 ALA 422 422 ARG 423 423 GLU 424 424 ASP 425 425 MET 426 426 ALA 427 427 ALA 428 428 LEU 429 429 GLU 430 430 LYS 431 431 ASP 432 432 TYR 433 433 GLU 434 434 GLU 435 435 VAL 436 436 GLY 437 437 VAL 438 438 ASP 439 439 SER 440 440 VAL 441 441 GLU 442 442 GLY 443 443 GLU 444 444 GLY 445 445 GLU 446 446 GLU 447 447 GLU 448 448 GLY 449 449 GLU 450 450 GLU 451 451 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Bovine_Beta_Tubulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Bovine_Beta_Tubulin _Molecular_mass . _Mol_thiol_state 'all free' _Details . _Residue_count 445 _Mol_residue_sequence ; MREIVHIQAGQCGNQIGAKF WEVISDEHGIDPTGSYHGDS DLQLERINVYYNEAAGNKYV PRAILVDLEPGTMDSVRSGP FGQIFRPDNFVFGQSGAGNN WAKGHYTEGAELVDSVLDVV RKESESCDCLQGFQLTHSLG GGTGSGMGTLLISKIREEYP DRIMNTFSVVPSPKVSDTVV EPYNATLSVHQLVENTDETY CIDNEALYDICFRTLKLTTP TYGDLNHLVSATMSGVTTCL RFPGQLNADLRKLAVNMVPF PRLHFFMPGFAPLTSRGSQQ YRALTVPELTQQMFDAKNMM AACDPRHGRYLTVAAVFRGR MSMKEVDEQMLNVQNKNSSY FVEWIPNNVKTAVCDIPPRG LKMSATFIGNSTAIQELFKR ISEQFTAMFRRKAFLHWYTG EGMDEMEFTEAESNMNDLVS EYQQYQDATADEQGEFEEEG EEDEA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ARG 3 3 GLU 4 4 ILE 5 5 VAL 6 6 HIS 7 7 ILE 8 8 GLN 9 9 ALA 10 10 GLY 11 11 GLN 12 12 CYS 13 13 GLY 14 14 ASN 15 15 GLN 16 16 ILE 17 17 GLY 18 18 ALA 19 19 LYS 20 20 PHE 21 21 TRP 22 22 GLU 23 23 VAL 24 24 ILE 25 25 SER 26 26 ASP 27 27 GLU 28 28 HIS 29 29 GLY 30 30 ILE 31 31 ASP 32 32 PRO 33 33 THR 34 34 GLY 35 35 SER 36 36 TYR 37 37 HIS 38 38 GLY 39 39 ASP 40 40 SER 41 41 ASP 42 42 LEU 43 43 GLN 44 44 LEU 45 45 GLU 46 46 ARG 47 47 ILE 48 48 ASN 49 49 VAL 50 50 TYR 51 51 TYR 52 52 ASN 53 53 GLU 54 54 ALA 55 55 ALA 56 56 GLY 57 57 ASN 58 58 LYS 59 59 TYR 60 60 VAL 61 61 PRO 62 62 ARG 63 63 ALA 64 64 ILE 65 65 LEU 66 66 VAL 67 67 ASP 68 68 LEU 69 69 GLU 70 70 PRO 71 71 GLY 72 72 THR 73 73 MET 74 74 ASP 75 75 SER 76 76 VAL 77 77 ARG 78 78 SER 79 79 GLY 80 80 PRO 81 81 PHE 82 82 GLY 83 83 GLN 84 84 ILE 85 85 PHE 86 86 ARG 87 87 PRO 88 88 ASP 89 89 ASN 90 90 PHE 91 91 VAL 92 92 PHE 93 93 GLY 94 94 GLN 95 95 SER 96 96 GLY 97 97 ALA 98 98 GLY 99 99 ASN 100 100 ASN 101 101 TRP 102 102 ALA 103 103 LYS 104 104 GLY 105 105 HIS 106 106 TYR 107 107 THR 108 108 GLU 109 109 GLY 110 110 ALA 111 111 GLU 112 112 LEU 113 113 VAL 114 114 ASP 115 115 SER 116 116 VAL 117 117 LEU 118 118 ASP 119 119 VAL 120 120 VAL 121 121 ARG 122 122 LYS 123 123 GLU 124 124 SER 125 125 GLU 126 126 SER 127 127 CYS 128 128 ASP 129 129 CYS 130 130 LEU 131 131 GLN 132 132 GLY 133 133 PHE 134 134 GLN 135 135 LEU 136 136 THR 137 137 HIS 138 138 SER 139 139 LEU 140 140 GLY 141 141 GLY 142 142 GLY 143 143 THR 144 144 GLY 145 145 SER 146 146 GLY 147 147 MET 148 148 GLY 149 149 THR 150 150 LEU 151 151 LEU 152 152 ILE 153 153 SER 154 154 LYS 155 155 ILE 156 156 ARG 157 157 GLU 158 158 GLU 159 159 TYR 160 160 PRO 161 161 ASP 162 162 ARG 163 163 ILE 164 164 MET 165 165 ASN 166 166 THR 167 167 PHE 168 168 SER 169 169 VAL 170 170 VAL 171 171 PRO 172 172 SER 173 173 PRO 174 174 LYS 175 175 VAL 176 176 SER 177 177 ASP 178 178 THR 179 179 VAL 180 180 VAL 181 181 GLU 182 182 PRO 183 183 TYR 184 184 ASN 185 185 ALA 186 186 THR 187 187 LEU 188 188 SER 189 189 VAL 190 190 HIS 191 191 GLN 192 192 LEU 193 193 VAL 194 194 GLU 195 195 ASN 196 196 THR 197 197 ASP 198 198 GLU 199 199 THR 200 200 TYR 201 201 CYS 202 202 ILE 203 203 ASP 204 204 ASN 205 205 GLU 206 206 ALA 207 207 LEU 208 208 TYR 209 209 ASP 210 210 ILE 211 211 CYS 212 212 PHE 213 213 ARG 214 214 THR 215 215 LEU 216 216 LYS 217 217 LEU 218 218 THR 219 219 THR 220 220 PRO 221 221 THR 222 222 TYR 223 223 GLY 224 224 ASP 225 225 LEU 226 226 ASN 227 227 HIS 228 228 LEU 229 229 VAL 230 230 SER 231 231 ALA 232 232 THR 233 233 MET 234 234 SER 235 235 GLY 236 236 VAL 237 237 THR 238 238 THR 239 239 CYS 240 240 LEU 241 241 ARG 242 242 PHE 243 243 PRO 244 244 GLY 245 245 GLN 246 246 LEU 247 247 ASN 248 248 ALA 249 249 ASP 250 250 LEU 251 251 ARG 252 252 LYS 253 253 LEU 254 254 ALA 255 255 VAL 256 256 ASN 257 257 MET 258 258 VAL 259 259 PRO 260 260 PHE 261 261 PRO 262 262 ARG 263 263 LEU 264 264 HIS 265 265 PHE 266 266 PHE 267 267 MET 268 268 PRO 269 269 GLY 270 270 PHE 271 271 ALA 272 272 PRO 273 273 LEU 274 274 THR 275 275 SER 276 276 ARG 277 277 GLY 278 278 SER 279 279 GLN 280 280 GLN 281 281 TYR 282 282 ARG 283 283 ALA 284 284 LEU 285 285 THR 286 286 VAL 287 287 PRO 288 288 GLU 289 289 LEU 290 290 THR 291 291 GLN 292 292 GLN 293 293 MET 294 294 PHE 295 295 ASP 296 296 ALA 297 297 LYS 298 298 ASN 299 299 MET 300 300 MET 301 301 ALA 302 302 ALA 303 303 CYS 304 304 ASP 305 305 PRO 306 306 ARG 307 307 HIS 308 308 GLY 309 309 ARG 310 310 TYR 311 311 LEU 312 312 THR 313 313 VAL 314 314 ALA 315 315 ALA 316 316 VAL 317 317 PHE 318 318 ARG 319 319 GLY 320 320 ARG 321 321 MET 322 322 SER 323 323 MET 324 324 LYS 325 325 GLU 326 326 VAL 327 327 ASP 328 328 GLU 329 329 GLN 330 330 MET 331 331 LEU 332 332 ASN 333 333 VAL 334 334 GLN 335 335 ASN 336 336 LYS 337 337 ASN 338 338 SER 339 339 SER 340 340 TYR 341 341 PHE 342 342 VAL 343 343 GLU 344 344 TRP 345 345 ILE 346 346 PRO 347 347 ASN 348 348 ASN 349 349 VAL 350 350 LYS 351 351 THR 352 352 ALA 353 353 VAL 354 354 CYS 355 355 ASP 356 356 ILE 357 357 PRO 358 358 PRO 359 359 ARG 360 360 GLY 361 361 LEU 362 362 LYS 363 363 MET 364 364 SER 365 365 ALA 366 366 THR 367 367 PHE 368 368 ILE 369 369 GLY 370 370 ASN 371 371 SER 372 372 THR 373 373 ALA 374 374 ILE 375 375 GLN 376 376 GLU 377 377 LEU 378 378 PHE 379 379 LYS 380 380 ARG 381 381 ILE 382 382 SER 383 383 GLU 384 384 GLN 385 385 PHE 386 386 THR 387 387 ALA 388 388 MET 389 389 PHE 390 390 ARG 391 391 ARG 392 392 LYS 393 393 ALA 394 394 PHE 395 395 LEU 396 396 HIS 397 397 TRP 398 398 TYR 399 399 THR 400 400 GLY 401 401 GLU 402 402 GLY 403 403 MET 404 404 ASP 405 405 GLU 406 406 MET 407 407 GLU 408 408 PHE 409 409 THR 410 410 GLU 411 411 ALA 412 412 GLU 413 413 SER 414 414 ASN 415 415 MET 416 416 ASN 417 417 ASP 418 418 LEU 419 419 VAL 420 420 SER 421 421 GLU 422 422 TYR 423 423 GLN 424 424 GLN 425 425 TYR 426 426 GLN 427 427 ASP 428 428 ALA 429 429 THR 430 430 ALA 431 431 ASP 432 432 GLU 433 433 GLN 434 434 GLY 435 435 GLU 436 436 PHE 437 437 GLU 438 438 GLU 439 439 GLU 440 440 GLY 441 441 GLU 442 442 GLU 443 443 ASP 444 444 GLU 445 445 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_TA1 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common TAXOL _BMRB_code TA1 _PDB_code TA1 _Molecular_mass 853.906 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O01 O01 O . 0 . ? C01 C01 C . 0 . ? C02 C02 C . 0 . ? O02 O02 O . 0 . ? C03 C03 C . 0 . ? O03 O03 O . 0 . ? C04 C04 C . 0 . ? C05 C05 C . 0 . ? C06 C06 C . 0 . ? C07 C07 C . 0 . ? C08 C08 C . 0 . ? C09 C09 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? O04 O04 O . 0 . ? C12 C12 C . 0 . ? O05 O05 O . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? O06 O06 O . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? O07 O07 O . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? O08 O08 O . 0 . ? C21 C21 C . 0 . ? O09 O09 O . 0 . ? C22 C22 C . 0 . ? O10 O10 O . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? O11 O11 O . 0 . ? C27 C27 C . 0 . ? O12 O12 O . 0 . ? C28 C28 C . 0 . ? O13 O13 O . 0 . ? C29 C29 C . 0 . ? N01 N01 N . 0 . ? C30 C30 C . 0 . ? O14 O14 O . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? C34 C34 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? C40 C40 C . 0 . ? C41 C41 C . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? C44 C44 C . 0 . ? C45 C45 C . 0 . ? C46 C46 C . 0 . ? C47 C47 C . 0 . ? H011 H011 H . 0 . ? H021 H021 H . 0 . ? H051 H051 H . 0 . ? H061 H061 H . 0 . ? HC71 HC71 H . 0 . ? H081 H081 H . 0 . ? H091 H091 H . 0 . ? H101 H101 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H133 H133 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H151 H151 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H071 H071 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H211 H211 H . 0 . ? H231 H231 H . 0 . ? H232 H232 H . 0 . ? H233 H233 H . 0 . ? H261 H261 H . 0 . ? H281 H281 H . 0 . ? HO11 HO11 H . 0 . ? H291 H291 H . 0 . ? HN01 HN01 H . 0 . ? H321 H321 H . 0 . ? H331 H331 H . 0 . ? H341 H341 H . 0 . ? H351 H351 H . 0 . ? H361 H361 H . 0 . ? H381 H381 H . 0 . ? H391 H391 H . 0 . ? H401 H401 H . 0 . ? H411 H411 H . 0 . ? H421 H421 H . 0 . ? H431 H431 H . 0 . ? H432 H432 H . 0 . ? H441 H441 H . 0 . ? H442 H442 H . 0 . ? H443 H443 H . 0 . ? H461 H461 H . 0 . ? H462 H462 H . 0 . ? H463 H463 H . 0 . ? H471 H471 H . 0 . ? H472 H472 H . 0 . ? H473 H473 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O01 C01 ? ? SING O01 H011 ? ? SING C01 C02 ? ? SING C01 C43 ? ? SING C01 C45 ? ? SING C02 O02 ? ? SING C02 C10 ? ? SING C02 H021 ? ? SING O02 C03 ? ? DOUB C03 O03 ? ? SING C03 C04 ? ? DOUB C04 C05 ? ? SING C04 C09 ? ? SING C05 C06 ? ? SING C05 H051 ? ? DOUB C06 C07 ? ? SING C06 H061 ? ? SING C07 C08 ? ? SING C07 HC71 ? ? DOUB C08 C09 ? ? SING C08 H081 ? ? SING C09 H091 ? ? SING C10 C11 ? ? SING C10 C18 ? ? SING C10 H101 ? ? SING C11 O04 ? ? SING C11 C14 ? ? SING C11 C15 ? ? SING O04 C12 ? ? DOUB C12 O05 ? ? SING C12 C13 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C13 H133 ? ? SING C14 O06 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING O06 C15 ? ? SING C15 C16 ? ? SING C15 H151 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 O07 ? ? SING C17 C18 ? ? SING C17 H171 ? ? SING O07 H071 ? ? SING C18 C19 ? ? SING C18 C20 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? DOUB C20 O08 ? ? SING C20 C21 ? ? SING C21 O09 ? ? SING C21 C24 ? ? SING C21 H211 ? ? SING O09 C22 ? ? DOUB C22 O10 ? ? SING C22 C23 ? ? SING C23 H231 ? ? SING C23 H232 ? ? SING C23 H233 ? ? DOUB C24 C25 ? ? SING C24 C45 ? ? SING C25 C26 ? ? SING C25 C44 ? ? SING C26 O11 ? ? SING C26 C43 ? ? SING C26 H261 ? ? SING O11 C27 ? ? DOUB C27 O12 ? ? SING C27 C28 ? ? SING C28 O13 ? ? SING C28 C29 ? ? SING C28 H281 ? ? SING O13 HO11 ? ? SING C29 N01 ? ? SING C29 C37 ? ? SING C29 H291 ? ? SING N01 C30 ? ? SING N01 HN01 ? ? DOUB C30 O14 ? ? SING C30 C31 ? ? DOUB C31 C32 ? ? SING C31 C36 ? ? SING C32 C33 ? ? SING C32 H321 ? ? DOUB C33 C34 ? ? SING C33 H331 ? ? SING C34 C35 ? ? SING C34 H341 ? ? DOUB C35 C36 ? ? SING C35 H351 ? ? SING C36 H361 ? ? DOUB C37 C38 ? ? SING C37 C42 ? ? SING C38 C39 ? ? SING C38 H381 ? ? DOUB C39 C40 ? ? SING C39 H391 ? ? SING C40 C41 ? ? SING C40 H401 ? ? DOUB C41 C42 ? ? SING C41 H411 ? ? SING C42 H421 ? ? SING C43 H431 ? ? SING C43 H432 ? ? SING C44 H441 ? ? SING C44 H442 ? ? SING C44 H443 ? ? SING C45 C46 ? ? SING C45 C47 ? ? SING C46 H461 ? ? SING C46 H462 ? ? SING C46 H463 ? ? SING C47 H471 ? ? SING C47 H472 ? ? SING C47 H473 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_GTP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common GUANOSINE-5'-TRIPHOSPHATE _BMRB_code GTP _PDB_code GTP _Molecular_mass 523.180 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PG PG P . 0 . ? O1G O1G O . 0 . ? O2G O2G O . 0 . ? O3G O3G O . 0 . ? O3B O3B O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3A O3A O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOG2 HOG2 H . 0 . ? HOG3 HOG3 H . 0 . ? HOB2 HOB2 H . 0 . ? HOA2 HOA2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PG O1G ? ? SING PG O2G ? ? SING PG O3G ? ? SING PG O3B ? ? SING O2G HOG2 ? ? SING O3G HOG3 ? ? SING O3B PB ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3A PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ $CAP-Gly 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus . $Bovine_Alpha_Tubulin cattle 9913 Eukaryota Metazoa Bos taurus Brain $Bovine_Beta_Tubulin cattle 9913 Eukaryota Metazoa Bos taurus Brain stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CAP-Gly 'recombinant technology' . . . BL21(DE3) PET28B-HIS6-SMT3 $Bovine_Alpha_Tubulin 'purified from the natural source' . . . . . $Bovine_Beta_Tubulin 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'hydrated solid' _Details 'The GTP and taxol are used for microtubule polymerization and stabilization' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CAP-Gly . mg 1.4 2.0 '[U-100% 13C; U-100% 15N]' $Bovine_Alpha_Tubulin 5 mg . . 'natural abundance' $Bovine_Beta_Tubulin 5 mg . . 'natural abundance' $entity_TA1 5 uM . . 'natural abundance' $entity_GTP 1 mM . . 'natural abundance' GDP . mM . 1 'natural abundance' H2O 100 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'hydrated solid' _Details 'The GTP and taxol are used for microtubule polymerization and stabilization' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CAP-Gly . mg 1.4 2.0 '[2-13C]-glucose; U-100% 15N' $Bovine_Alpha_Tubulin 5 mg . . 'natural abundance' $Bovine_Beta_Tubulin 5 mg . . 'natural abundance' $entity_TA1 5 uM . . 'natural abundance' $entity_GTP 1 mM . . 'natural abundance' GDP . mM . 1 'natural abundance' H2O 100 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type 'hydrated solid' _Details 'The GTP and taxol are used for microtubule polymerization and stabilization' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CAP-Gly . mg 1.4 2.0 '[1,3-13C]-glucose; U-100% 15N' $Bovine_Alpha_Tubulin 5 mg . . 'natural abundance' $Bovine_Beta_Tubulin 5 mg . . 'natural abundance' $entity_TA1 5 uM . . 'natural abundance' $entity_GTP 1 mM . . 'natural abundance' GDP . mM . 1 'natural abundance' H2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version TALOS+ loop_ _Vendor _Address _Electronic_address 'Yang Shen, Frank Delaglio, Gabriel Cornilescu, and Ad Bax' . . stop_ loop_ _Task 'torsion angle prediction' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.35 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_CORD_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CORD' _Sample_label $sample_1 save_ save_2D_CORD_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CORD' _Sample_label $sample_1 save_ save_2D_CORD_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CORD' _Sample_label $sample_1 save_ save_2D_NCACX_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCACX' _Sample_label $sample_1 save_ save_2D_NCACX_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCACX' _Sample_label $sample_3 save_ save_2D_PAIN-CP_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D PAIN-CP' _Sample_label $sample_2 save_ save_2D_NCOCX_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NCOCX' _Sample_label $sample_1 save_ save_3D_NCACX_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCACX' _Sample_label $sample_1 save_ save_3D_NCOCX_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCOCX' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Sample_1,2,3 were prepared with the same sample conditions.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0737 . M pH 6.0 . pH pressure 1 . atm temperature 244 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D CORD' '2D NCACX' '2D PAIN-CP' '2D NCOCX' '3D NCACX' '3D NCOCX' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CAP-Gly _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 26 8 PRO CA C 62.81 0.30 1 2 26 8 PRO CB C 32.48 0.30 1 3 26 8 PRO CG C 27.65 0.30 1 4 27 9 LEU CA C 55.43 0.30 1 5 27 9 LEU CG C 27.36 0.30 1 6 27 9 LEU CD1 C 25.31 0.30 2 7 27 9 LEU CD2 C 25.31 0.30 2 8 27 9 LEU N N 124.28 0.30 1 9 28 10 ARG C C 175.29 0.30 1 10 28 10 ARG CA C 53.99 0.30 1 11 28 10 ARG N N 122.44 0.30 1 12 29 11 VAL C C 177.88 0.30 1 13 29 11 VAL CA C 66.38 0.30 1 14 29 11 VAL CB C 30.98 0.30 1 15 29 11 VAL CG1 C 23.14 0.30 2 16 29 11 VAL CG2 C 21.74 0.30 2 17 29 11 VAL N N 121.65 0.30 1 18 30 12 GLY C C 173.97 0.30 1 19 30 12 GLY CA C 45.17 0.30 1 20 30 12 GLY N N 116.87 0.30 1 21 31 13 SER C C 173.17 0.30 1 22 31 13 SER CA C 61.87 0.30 1 23 31 13 SER CB C 63.84 0.30 1 24 31 13 SER N N 118.49 0.30 1 25 32 14 ARG C C 176.16 0.30 1 26 32 14 ARG CA C 53.43 0.30 1 27 32 14 ARG CB C 29.61 0.30 1 28 32 14 ARG CG C 28.04 0.30 1 29 32 14 ARG N N 125.43 0.30 1 30 33 15 VAL C C 173.97 0.30 1 31 33 15 VAL CA C 57.77 0.30 1 32 33 15 VAL CB C 37.72 0.30 1 33 33 15 VAL CG1 C 22.87 0.30 2 34 33 15 VAL CG2 C 18.14 0.30 2 35 33 15 VAL N N 113.67 0.30 1 36 34 16 GLU C C 175.96 0.30 1 37 34 16 GLU CA C 54.07 0.30 1 38 34 16 GLU CB C 33.42 0.30 1 39 34 16 GLU N N 118.70 0.30 1 40 35 17 VAL C C 175.91 0.30 1 41 35 17 VAL CA C 62.97 0.30 1 42 35 17 VAL CB C 32.26 0.30 1 43 35 17 VAL N N 124.88 0.30 1 44 36 18 ILE C C 179.23 0.30 1 45 36 18 ILE CA C 63.89 0.30 1 46 36 18 ILE CB C 38.42 0.30 1 47 36 18 ILE CG1 C 29.17 0.30 1 48 36 18 ILE CG2 C 17.33 0.30 1 49 36 18 ILE CD1 C 14.11 0.30 1 50 36 18 ILE N N 132.32 0.30 1 51 37 19 GLY CA C 45.60 0.30 1 52 37 19 GLY N N 117.77 0.30 1 53 38 20 LYS CB C 31.05 0.30 1 54 38 20 LYS CG C 25.30 0.30 1 55 38 20 LYS N N 116.93 0.30 1 56 39 21 GLY C C 173.49 0.30 1 57 39 21 GLY CA C 45.95 0.30 1 58 39 21 GLY N N 104.16 0.30 1 59 40 22 HIS C C 175.41 0.30 1 60 40 22 HIS CA C 55.41 0.30 1 61 40 22 HIS CB C 32.24 0.30 1 62 40 22 HIS N N 116.38 0.30 1 63 41 23 ARG C C 177.52 0.30 1 64 41 23 ARG CA C 55.12 0.30 1 65 41 23 ARG CB C 32.26 0.30 1 66 41 23 ARG CD C 43.62 0.30 1 67 41 23 ARG N N 123.12 0.30 1 68 42 24 GLY C C 170.58 0.30 1 69 42 24 GLY CA C 47.33 0.30 1 70 42 24 GLY N N 107.40 0.30 1 71 43 25 THR C C 174.52 0.30 1 72 43 25 THR CA C 60.41 0.30 1 73 43 25 THR CB C 71.24 0.30 1 74 43 25 THR CG2 C 22.85 0.30 1 75 43 25 THR N N 116.73 0.30 1 76 44 26 VAL C C 175.82 0.30 1 77 44 26 VAL CA C 65.04 0.30 1 78 44 26 VAL CB C 31.57 0.30 1 79 44 26 VAL CG1 C 24.09 0.30 2 80 44 26 VAL CG2 C 23.15 0.30 2 81 44 26 VAL N N 127.83 0.30 1 82 45 27 ALA C C 175.94 0.30 1 83 45 27 ALA CA C 51.52 0.30 1 84 45 27 ALA CB C 22.04 0.30 1 85 45 27 ALA N N 131.51 0.30 1 86 46 28 TYR C C 173.24 0.30 1 87 46 28 TYR CA C 58.52 0.30 1 88 46 28 TYR CB C 43.30 0.30 1 89 46 28 TYR N N 120.27 0.30 1 90 47 29 VAL C C 174.64 0.30 1 91 47 29 VAL CA C 61.63 0.30 1 92 47 29 VAL CB C 35.53 0.30 1 93 47 29 VAL CG1 C 21.86 0.30 2 94 47 29 VAL CG2 C 21.86 0.30 2 95 47 29 VAL N N 128.35 0.30 1 96 48 30 GLY C C 171.82 0.30 1 97 48 30 GLY CA C 45.38 0.30 1 98 48 30 GLY N N 112.89 0.30 1 99 49 31 ALA C C 178.40 0.30 1 100 49 31 ALA CA C 51.78 0.30 1 101 49 31 ALA CB C 20.45 0.30 1 102 49 31 ALA N N 123.51 0.30 1 103 50 32 THR C C 173.18 0.30 1 104 50 32 THR CA C 59.22 0.30 1 105 50 32 THR CB C 72.21 0.30 1 106 50 32 THR CG2 C 22.06 0.30 1 107 50 32 THR N N 112.37 0.30 1 108 51 33 LEU C C 178.18 0.30 1 109 51 33 LEU CA C 54.37 0.30 1 110 51 33 LEU CB C 42.37 0.30 1 111 51 33 LEU CG C 27.50 0.30 1 112 51 33 LEU N N 112.28 0.30 1 113 52 34 PHE C C 174.78 0.30 1 114 52 34 PHE CA C 56.19 0.30 1 115 52 34 PHE CB C 38.35 0.30 1 116 52 34 PHE N N 111.88 0.30 1 117 53 35 ALA C C 176.20 0.30 1 118 53 35 ALA CA C 52.17 0.30 1 119 53 35 ALA CB C 22.39 0.30 1 120 53 35 ALA N N 122.77 0.30 1 121 54 36 THR C C 176.52 0.30 1 122 54 36 THR CA C 62.09 0.30 1 123 54 36 THR CB C 71.10 0.30 1 124 54 36 THR CG2 C 22.45 0.30 1 125 54 36 THR N N 110.06 0.30 1 126 55 37 GLY C C 172.82 0.30 1 127 55 37 GLY CA C 45.92 0.30 1 128 55 37 GLY N N 109.14 0.30 1 129 56 38 LYS C C 176.68 0.30 1 130 56 38 LYS CA C 56.90 0.30 1 131 56 38 LYS CB C 33.70 0.30 1 132 56 38 LYS N N 121.51 0.30 1 133 57 39 TRP C C 173.79 0.30 1 134 57 39 TRP CA C 56.62 0.30 1 135 57 39 TRP CB C 34.08 0.30 1 136 57 39 TRP CG C 111.66 0.30 1 137 57 39 TRP N N 130.63 0.30 1 138 58 40 VAL C C 176.67 0.30 1 139 58 40 VAL CA C 60.88 0.30 1 140 58 40 VAL CB C 33.28 0.30 1 141 58 40 VAL CG1 C 23.67 0.30 2 142 58 40 VAL CG2 C 20.62 0.30 2 143 58 40 VAL N N 119.45 0.30 1 144 59 41 GLY C C 172.17 0.30 1 145 59 41 GLY CA C 45.84 0.30 1 146 59 41 GLY N N 115.52 0.30 1 147 60 42 VAL C C 173.27 0.30 1 148 60 42 VAL CA C 60.62 0.30 1 149 60 42 VAL CB C 35.06 0.30 1 150 60 42 VAL CG1 C 22.56 0.30 2 151 60 42 VAL CG2 C 21.69 0.30 2 152 60 42 VAL N N 128.27 0.30 1 153 61 43 ILE C C 177.84 0.30 1 154 61 43 ILE CA C 60.40 0.30 1 155 61 43 ILE CB C 38.97 0.30 1 156 61 43 ILE CG1 C 28.38 0.30 1 157 61 43 ILE CG2 C 17.96 0.30 1 158 61 43 ILE CD1 C 14.97 0.30 1 159 61 43 ILE N N 124.50 0.30 1 160 62 44 LEU C C 177.83 0.30 1 161 62 44 LEU CA C 55.55 0.30 1 162 62 44 LEU CB C 41.68 0.30 1 163 62 44 LEU CG C 26.89 0.30 1 164 62 44 LEU N N 132.76 0.30 1 165 63 45 ASP C C 177.87 0.30 1 166 63 45 ASP CA C 57.19 0.30 1 167 63 45 ASP CB C 39.99 0.30 1 168 63 45 ASP CG C 179.73 0.30 1 169 63 45 ASP N N 125.09 0.30 1 170 64 46 GLU C C 177.31 0.30 1 171 64 46 GLU CA C 54.57 0.30 1 172 64 46 GLU CB C 32.54 0.30 1 173 64 46 GLU CG C 37.24 0.30 1 174 64 46 GLU N N 117.63 0.30 1 175 65 47 ALA C C 177.69 0.30 1 176 65 47 ALA CA C 50.81 0.30 1 177 65 47 ALA CB C 15.82 0.30 1 178 65 47 ALA N N 125.06 0.30 1 179 66 48 LYS C C 177.08 0.30 1 180 66 48 LYS CA C 53.68 0.30 1 181 66 48 LYS CB C 33.64 0.30 1 182 66 48 LYS CG C 25.19 0.30 1 183 66 48 LYS N N 122.00 0.30 1 184 67 49 GLY C C 172.56 0.30 1 185 67 49 GLY CA C 44.34 0.30 1 186 67 49 GLY N N 108.63 0.30 1 187 68 50 LYS C C 175.99 0.30 1 188 68 50 LYS CA C 56.21 0.30 1 189 68 50 LYS CB C 37.40 0.30 1 190 68 50 LYS CG C 24.81 0.30 1 191 68 50 LYS N N 116.52 0.30 1 192 69 51 ASN C C 173.36 0.30 1 193 69 51 ASN CA C 53.55 0.30 1 194 69 51 ASN CB C 40.50 0.30 1 195 69 51 ASN CG C 178.50 0.30 1 196 69 51 ASN N N 116.86 0.30 1 197 70 52 ASP C C 178.63 0.30 1 198 70 52 ASP CA C 53.06 0.30 1 199 70 52 ASP CB C 40.71 0.30 1 200 70 52 ASP CG C 182.48 0.30 1 201 70 52 ASP N N 118.58 0.30 1 202 71 53 GLY C C 174.33 0.30 1 203 71 53 GLY CA C 43.49 0.30 1 204 71 53 GLY N N 111.16 0.30 1 205 72 54 THR C C 174.53 0.30 1 206 72 54 THR CA C 61.57 0.30 1 207 72 54 THR CB C 69.05 0.30 1 208 72 54 THR CG2 C 19.95 0.30 1 209 72 54 THR N N 118.62 0.30 1 210 73 55 VAL C C 176.51 0.30 1 211 73 55 VAL CA C 61.59 0.30 1 212 73 55 VAL CB C 36.55 0.30 1 213 73 55 VAL CG1 C 22.28 0.30 2 214 73 55 VAL CG2 C 21.61 0.30 2 215 73 55 VAL N N 123.72 0.30 1 216 74 56 GLN C C 176.19 0.30 1 217 74 56 GLN CA C 56.64 0.30 1 218 74 56 GLN CB C 26.55 0.30 1 219 74 56 GLN CG C 33.36 0.30 1 220 74 56 GLN N N 129.56 0.30 1 221 75 57 GLY C C 172.13 0.30 1 222 75 57 GLY CA C 45.83 0.30 1 223 75 57 GLY N N 103.18 0.30 1 224 76 58 ARG CA C 53.94 0.30 1 225 76 58 ARG CB C 30.75 0.30 1 226 76 58 ARG CG C 28.56 0.30 1 227 76 58 ARG N N 122.15 0.30 1 228 77 59 LYS C C 176.10 0.30 1 229 77 59 LYS CA C 56.55 0.30 1 230 77 59 LYS CB C 32.66 0.30 1 231 77 59 LYS CG C 24.05 0.30 1 232 77 59 LYS N N 129.01 0.30 1 233 78 60 TYR C C 175.07 0.30 1 234 78 60 TYR CA C 60.62 0.30 1 235 78 60 TYR N N 128.66 0.30 1 236 79 61 PHE C C 172.27 0.30 1 237 79 61 PHE CA C 56.02 0.30 1 238 79 61 PHE CB C 38.34 0.30 1 239 79 61 PHE N N 114.56 0.30 1 240 80 62 THR C C 172.78 0.30 1 241 80 62 THR CA C 62.75 0.30 1 242 80 62 THR CB C 71.39 0.30 1 243 80 62 THR CG2 C 21.71 0.30 1 244 80 62 THR N N 115.51 0.30 1 245 81 63 CYS C C 172.51 0.30 1 246 81 63 CYS CA C 56.12 0.30 1 247 81 63 CYS CB C 32.46 0.30 1 248 81 63 CYS N N 120.50 0.30 1 249 82 64 ASP C C 176.89 0.30 1 250 82 64 ASP CA C 54.43 0.30 1 251 82 64 ASP CB C 41.13 0.30 1 252 82 64 ASP N N 118.55 0.30 1 253 83 65 GLU C C 177.86 0.30 1 254 83 65 GLU CA C 57.96 0.30 1 255 83 65 GLU CB C 30.32 0.30 1 256 83 65 GLU N N 121.40 0.30 1 257 84 66 GLY C C 174.28 0.30 1 258 84 66 GLY CA C 45.43 0.30 1 259 84 66 GLY N N 112.46 0.30 1 260 85 67 HIS C C 173.85 0.30 1 261 85 67 HIS CA C 56.29 0.30 1 262 85 67 HIS CB C 29.42 0.30 1 263 85 67 HIS CG C 132.61 0.30 1 264 85 67 HIS N N 113.34 0.30 1 265 86 68 GLY C C 174.55 0.30 1 266 86 68 GLY CA C 45.83 0.30 1 267 86 68 GLY N N 112.98 0.30 1 268 87 69 ILE C C 172.66 0.30 1 269 87 69 ILE CA C 60.38 0.30 1 270 87 69 ILE CB C 43.93 0.30 1 271 87 69 ILE CD1 C 15.04 0.30 1 272 87 69 ILE N N 118.35 0.30 1 273 88 70 PHE C C 175.82 0.30 1 274 88 70 PHE CA C 57.83 0.30 1 275 88 70 PHE CB C 42.23 0.30 1 276 88 70 PHE N N 122.16 0.30 1 277 89 71 VAL C C 175.69 0.30 1 278 89 71 VAL CA C 58.74 0.30 1 279 89 71 VAL CB C 37.01 0.30 1 280 89 71 VAL CG1 C 23.66 0.30 2 281 89 71 VAL CG2 C 18.79 0.30 2 282 89 71 VAL N N 114.48 0.30 1 283 90 72 ARG C C 178.90 0.30 1 284 90 72 ARG CA C 53.46 0.30 1 285 90 72 ARG CB C 31.30 0.30 1 286 90 72 ARG CG C 25.56 0.30 1 287 90 72 ARG CD C 42.73 0.30 1 288 90 72 ARG N N 117.79 0.30 1 289 91 73 GLN C C 176.92 0.30 1 290 91 73 GLN CA C 59.73 0.30 1 291 91 73 GLN CB C 27.52 0.30 1 292 91 73 GLN CG C 34.57 0.30 1 293 91 73 GLN N N 122.26 0.30 1 294 92 74 SER C C 175.83 0.30 1 295 92 74 SER CA C 59.27 0.30 1 296 92 74 SER CB C 62.90 0.30 1 297 92 74 SER N N 108.69 0.30 1 298 93 75 GLN C C 175.93 0.30 1 299 93 75 GLN CA C 56.57 0.30 1 300 93 75 GLN CB C 32.21 0.30 1 301 93 75 GLN CG C 36.71 0.30 1 302 93 75 GLN N N 117.88 0.30 1 303 94 76 ILE C C 173.77 0.30 1 304 94 76 ILE CA C 58.17 0.30 1 305 94 76 ILE CB C 43.80 0.30 1 306 94 76 ILE CG1 C 24.69 0.30 1 307 94 76 ILE CG2 C 20.12 0.30 1 308 94 76 ILE CD1 C 15.59 0.30 1 309 94 76 ILE N N 112.68 0.30 1 310 95 77 GLN CB C 33.75 0.30 1 311 95 77 GLN CG C 36.74 0.30 1 312 95 77 GLN N N 119.26 0.30 1 stop_ save_