data_19992 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19992 _Entry.Title ; Kelch domain of human Keap1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-05-28 _Entry.Accession_date 2014-05-28 _Entry.Last_release_date 2015-03-11 _Entry.Original_release_date 2015-03-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Halema Khan . HK Ms. 19992 2 'Wing Yiu' Choy . WC . 19992 3 Ryan Killoran . RK . 19992 4 Jingsong Fan . . . 19992 5 Daiwen Yang . . . 19992 6 Anne Brickenden . AB . 19992 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19992 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 252 19992 '15N chemical shifts' 252 19992 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-03-11 2014-05-28 original author . 19992 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19992 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25582950 _Citation.Full_citation . _Citation.Title 'Molecular effects of cancer-associated somatic mutations on the structural and target recognition properties of Keap1' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full . _Citation.Journal_volume 467 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 139 _Citation.Page_last 149 _Citation.Year 2015 _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.Entry_ID _Citation_author.Citation_ID 1 Halema Khan . . . 19992 1 2 Ryan Killoran . . . 19992 1 3 Anne Brickenden . . . 19992 1 4 Jingsong Fan . . . 19992 1 5 Daiwen Yang . . . 19992 1 6 Wing-Yiu Choy . . . 19992 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19992 _Assembly.ID 1 _Assembly.Name 'Kelch domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 32000 _Assembly.Enzyme_commission_number . _Assembly.Details 'Kelch monomer of the human Keap1' _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 'Kelch domain' 1 $human_Kelch_domain A . yes native no no . . . 19992 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_human_Kelch_domain _Entity.Sf_category entity _Entity.Sf_framecode human_Kelch_domain _Entity.Entry_ID 19992 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name human_Kelch_domain _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 ; GSHMAPKVGRLIYTAGGYFR QSLSYLEAYNPSDGTWLRLA DLQVPRSGLAGCVVGGLLYA VGGRNNSPDGNTDSSALDCY NPMTNQWSPCAPMSVPRNRI GVGVIDGHIYAVGGSHGCIH HNSVERYEPERDEWHLVAPM LTRRIGVGVAVLNRLLYAVG GFDGTNRLNSAECYYPERNE WRMITAMNTIRSGAGVCVLH NCIYAAGGYDGQDQLNSVER YDVETETWTFVAPMKHRRSA LGITVHQGRIYVLGGYDGHT FLDSVECYDPDTDTWSEVTR MTSGRSGVGVAVT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 293 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1U6D . "Crystal Structure Of The Kelch Domain Of Human Keap1" . . . . . 100.00 308 99.66 99.66 0.00e+00 . . . . 19992 1 2 no PDB 1ZGK . "1.35 Angstrom Structure Of The Kelch Domain Of Keap1" . . . . . 100.00 308 96.93 97.27 0.00e+00 . . . . 19992 1 3 no PDB 2FLU . "Crystal Structure Of The Kelch-Neh2 Complex" . . . . . 100.00 308 99.66 99.66 0.00e+00 . . . . 19992 1 4 no PDB 3VNG . "Crystal Structure Of Keap1 In Complex With Synthetic Small Molecular Based On A Co-crystallization" . . . . . 100.00 309 100.00 100.00 0.00e+00 . . . . 19992 1 5 no PDB 3VNH . "Crystal Structure Of Keap1 Soaked With Synthetic Small Molecular" . . . . . 100.00 309 100.00 100.00 0.00e+00 . . . . 19992 1 6 no PDB 3ZGC . "Crystal Structure Of The Keap1-neh2 Complex" . . . . . 100.00 310 99.32 99.32 0.00e+00 . . . . 19992 1 7 no PDB 3ZGD . "Crystal Structure Of A Keap1 Mutant" . . . . . 100.00 310 99.32 99.32 0.00e+00 . . . . 19992 1 8 no PDB 4IFJ . "Crystal Structures Of Apo Keap1, Keap1-peptide, And Keap1-compound Complexes" . . . . . 98.63 291 100.00 100.00 0.00e+00 . . . . 19992 1 9 no PDB 4IFL . "Crystal Structures Of Apo Keap1, Keap1-peptide, And Keap1-compound Complexes" . . . . . 98.63 291 100.00 100.00 0.00e+00 . . . . 19992 1 10 no PDB 4IFN . "Crystal Structures Of Apo Keap1, Keap1-peptide, And Keap1-compound Complexes" . . . . . 98.63 291 100.00 100.00 0.00e+00 . . . . 19992 1 11 no PDB 4IN4 . "Crystal Structure Of Cpd 15 Bound To Keap1 Kelch Domain" . . . . . 100.00 299 100.00 100.00 0.00e+00 . . . . 19992 1 12 no PDB 4IQK . "Crystal Structure Of Cpd 16 Bound To Keap1 Kelch Domain" . . . . . 100.00 299 98.98 99.32 0.00e+00 . . . . 19992 1 13 no PDB 4L7B . "Structure Of Keap1 Kelch Domain With (1s,2r)-2-{[(1s)-1-[(1,3-dioxo-1, 3-dihydro-2h-isoindol-2-yl)methyl]-3,4-dihydroisoquinoli" . . . . . 98.63 300 99.65 99.65 0.00e+00 . . . . 19992 1 14 no PDB 4L7C . "Structure Of Keap1 Kelch Domain With 2-{[(1s)-2-{[(1r,2s)-2-(1h- Tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinol" . . . . . 98.63 300 99.65 99.65 0.00e+00 . . . . 19992 1 15 no PDB 4L7D . "Structure Of Keap1 Kelch Domain With (1s,2r)-2-{[(1s)-5-methyl-1-[(1- Oxo-1,3-dihydro-2h-isoindol-2-yl)methyl]-3,4-dihydroisoqu" . . . . . 98.63 300 99.65 99.65 0.00e+00 . . . . 19992 1 16 no PDB 4N1B . "Structure Of Keap1 Kelch Domain With(1s,2r)-2-[(1s)-1-[(1-oxo-2,3- Dihydro-1h-isoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinol" . . . . . 98.63 300 99.65 99.65 0.00e+00 . . . . 19992 1 17 no PDB 4XMB . "Crystal Structure Of 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl) Sulfonyl)azanediyl))diacetamide Bound To Human Keap1 Kelc" . . . . . 98.63 289 100.00 100.00 0.00e+00 . . . . 19992 1 18 no DBJ BAA09481 . "KIAA0132 [Homo sapiens]" . . . . . 98.63 624 100.00 100.00 0.00e+00 . . . . 19992 1 19 no DBJ BAG09615 . "kelch-like ECH-associated protein 1 [synthetic construct]" . . . . . 98.63 624 100.00 100.00 0.00e+00 . . . . 19992 1 20 no DBJ BAG51647 . "unnamed protein product [Homo sapiens]" . . . . . 98.63 624 99.65 100.00 0.00e+00 . . . . 19992 1 21 no DBJ BAK62444 . "kelch-like ECH-associated protein 1 [Pan troglodytes]" . . . . . 98.63 624 100.00 100.00 0.00e+00 . . . . 19992 1 22 no EMBL CAG15151 . "kelch-like ECH-associated protein 1 [Sus scrofa]" . . . . . 98.63 624 99.65 99.65 0.00e+00 . . . . 19992 1 23 no EMBL CAH92386 . "hypothetical protein [Pongo abelii]" . . . . . 98.63 624 100.00 100.00 0.00e+00 . . . . 19992 1 24 no GB AAH02417 . "Kelch-like ECH-associated protein 1 [Homo sapiens]" . . . . . 98.63 624 100.00 100.00 0.00e+00 . . . . 19992 1 25 no GB AAH02930 . "Kelch-like ECH-associated protein 1 [Homo sapiens]" . . . . . 98.63 624 100.00 100.00 0.00e+00 . . . . 19992 1 26 no GB AAH15945 . "Kelch-like ECH-associated protein 1 [Homo sapiens]" . . . . . 98.63 624 100.00 100.00 0.00e+00 . . . . 19992 1 27 no GB AAI51546 . "KEAP1 protein [Bos taurus]" . . . . . 98.63 624 98.96 98.96 0.00e+00 . . . . 19992 1 28 no GB AAK43722 . "cytosolic inhibitor of Nrf2 [Homo sapiens]" . . . . . 98.63 624 100.00 100.00 0.00e+00 . . . . 19992 1 29 no REF NP_001094612 . "kelch-like ECH-associated protein 1 [Bos taurus]" . . . . . 98.63 624 98.96 98.96 0.00e+00 . . . . 19992 1 30 no REF NP_001108143 . "kelch-like ECH-associated protein 1 [Sus scrofa]" . . . . . 98.63 624 99.65 99.65 0.00e+00 . . . . 19992 1 31 no REF NP_001126406 . "kelch-like ECH-associated protein 1 [Pongo abelii]" . . . . . 98.63 624 100.00 100.00 0.00e+00 . . . . 19992 1 32 no REF NP_001266890 . "kelch-like ECH-associated protein 1 [Pan troglodytes]" . . . . . 98.63 624 100.00 100.00 0.00e+00 . . . . 19992 1 33 no REF NP_036421 . "kelch-like ECH-associated protein 1 [Homo sapiens]" . . . . . 98.63 624 100.00 100.00 0.00e+00 . . . . 19992 1 34 no SP Q14145 . "RecName: Full=Kelch-like ECH-associated protein 1; AltName: Full=Cytosolic inhibitor of Nrf2; Short=INrf2; AltName: Full=Kelch-" . . . . . 98.63 624 100.00 100.00 0.00e+00 . . . . 19992 1 35 no SP Q5R774 . "RecName: Full=Kelch-like ECH-associated protein 1; AltName: Full=Cytosolic inhibitor of Nrf2; Short=INrf2" . . . . . 98.63 624 100.00 100.00 0.00e+00 . . . . 19992 1 36 no SP Q684M4 . "RecName: Full=Kelch-like ECH-associated protein 1; AltName: Full=Cytosolic inhibitor of Nrf2; Short=INrf2" . . . . . 98.63 624 99.65 99.65 0.00e+00 . . . . 19992 1 37 no TPG DAA27941 . "TPA: kelch-like ECH-associated protein 1 [Bos taurus]" . . . . . 98.63 624 98.96 98.96 0.00e+00 . . . . 19992 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 317 GLY . 19992 1 2 318 SER . 19992 1 3 319 HIS . 19992 1 4 320 MET . 19992 1 5 321 ALA . 19992 1 6 322 PRO . 19992 1 7 323 LYS . 19992 1 8 324 VAL . 19992 1 9 325 GLY . 19992 1 10 326 ARG . 19992 1 11 327 LEU . 19992 1 12 328 ILE . 19992 1 13 329 TYR . 19992 1 14 330 THR . 19992 1 15 331 ALA . 19992 1 16 332 GLY . 19992 1 17 333 GLY . 19992 1 18 334 TYR . 19992 1 19 335 PHE . 19992 1 20 336 ARG . 19992 1 21 337 GLN . 19992 1 22 338 SER . 19992 1 23 339 LEU . 19992 1 24 340 SER . 19992 1 25 341 TYR . 19992 1 26 342 LEU . 19992 1 27 343 GLU . 19992 1 28 344 ALA . 19992 1 29 345 TYR . 19992 1 30 346 ASN . 19992 1 31 347 PRO . 19992 1 32 348 SER . 19992 1 33 349 ASP . 19992 1 34 350 GLY . 19992 1 35 351 THR . 19992 1 36 352 TRP . 19992 1 37 353 LEU . 19992 1 38 354 ARG . 19992 1 39 355 LEU . 19992 1 40 356 ALA . 19992 1 41 357 ASP . 19992 1 42 358 LEU . 19992 1 43 359 GLN . 19992 1 44 360 VAL . 19992 1 45 361 PRO . 19992 1 46 362 ARG . 19992 1 47 363 SER . 19992 1 48 364 GLY . 19992 1 49 365 LEU . 19992 1 50 366 ALA . 19992 1 51 367 GLY . 19992 1 52 368 CYS . 19992 1 53 369 VAL . 19992 1 54 370 VAL . 19992 1 55 371 GLY . 19992 1 56 372 GLY . 19992 1 57 373 LEU . 19992 1 58 374 LEU . 19992 1 59 375 TYR . 19992 1 60 376 ALA . 19992 1 61 377 VAL . 19992 1 62 378 GLY . 19992 1 63 379 GLY . 19992 1 64 380 ARG . 19992 1 65 381 ASN . 19992 1 66 382 ASN . 19992 1 67 383 SER . 19992 1 68 384 PRO . 19992 1 69 385 ASP . 19992 1 70 386 GLY . 19992 1 71 387 ASN . 19992 1 72 388 THR . 19992 1 73 389 ASP . 19992 1 74 390 SER . 19992 1 75 391 SER . 19992 1 76 392 ALA . 19992 1 77 393 LEU . 19992 1 78 394 ASP . 19992 1 79 395 CYS . 19992 1 80 396 TYR . 19992 1 81 397 ASN . 19992 1 82 398 PRO . 19992 1 83 399 MET . 19992 1 84 400 THR . 19992 1 85 401 ASN . 19992 1 86 402 GLN . 19992 1 87 403 TRP . 19992 1 88 404 SER . 19992 1 89 405 PRO . 19992 1 90 406 CYS . 19992 1 91 407 ALA . 19992 1 92 408 PRO . 19992 1 93 409 MET . 19992 1 94 410 SER . 19992 1 95 411 VAL . 19992 1 96 412 PRO . 19992 1 97 413 ARG . 19992 1 98 414 ASN . 19992 1 99 415 ARG . 19992 1 100 416 ILE . 19992 1 101 417 GLY . 19992 1 102 418 VAL . 19992 1 103 419 GLY . 19992 1 104 420 VAL . 19992 1 105 421 ILE . 19992 1 106 422 ASP . 19992 1 107 423 GLY . 19992 1 108 424 HIS . 19992 1 109 425 ILE . 19992 1 110 426 TYR . 19992 1 111 427 ALA . 19992 1 112 428 VAL . 19992 1 113 429 GLY . 19992 1 114 430 GLY . 19992 1 115 431 SER . 19992 1 116 432 HIS . 19992 1 117 433 GLY . 19992 1 118 434 CYS . 19992 1 119 435 ILE . 19992 1 120 436 HIS . 19992 1 121 437 HIS . 19992 1 122 438 ASN . 19992 1 123 439 SER . 19992 1 124 440 VAL . 19992 1 125 441 GLU . 19992 1 126 442 ARG . 19992 1 127 443 TYR . 19992 1 128 444 GLU . 19992 1 129 445 PRO . 19992 1 130 446 GLU . 19992 1 131 447 ARG . 19992 1 132 448 ASP . 19992 1 133 449 GLU . 19992 1 134 450 TRP . 19992 1 135 451 HIS . 19992 1 136 452 LEU . 19992 1 137 453 VAL . 19992 1 138 454 ALA . 19992 1 139 455 PRO . 19992 1 140 456 MET . 19992 1 141 457 LEU . 19992 1 142 458 THR . 19992 1 143 459 ARG . 19992 1 144 460 ARG . 19992 1 145 461 ILE . 19992 1 146 462 GLY . 19992 1 147 463 VAL . 19992 1 148 464 GLY . 19992 1 149 465 VAL . 19992 1 150 466 ALA . 19992 1 151 467 VAL . 19992 1 152 468 LEU . 19992 1 153 469 ASN . 19992 1 154 470 ARG . 19992 1 155 471 LEU . 19992 1 156 472 LEU . 19992 1 157 473 TYR . 19992 1 158 474 ALA . 19992 1 159 475 VAL . 19992 1 160 476 GLY . 19992 1 161 477 GLY . 19992 1 162 478 PHE . 19992 1 163 479 ASP . 19992 1 164 480 GLY . 19992 1 165 481 THR . 19992 1 166 482 ASN . 19992 1 167 483 ARG . 19992 1 168 484 LEU . 19992 1 169 485 ASN . 19992 1 170 486 SER . 19992 1 171 487 ALA . 19992 1 172 488 GLU . 19992 1 173 489 CYS . 19992 1 174 490 TYR . 19992 1 175 491 TYR . 19992 1 176 492 PRO . 19992 1 177 493 GLU . 19992 1 178 494 ARG . 19992 1 179 495 ASN . 19992 1 180 496 GLU . 19992 1 181 497 TRP . 19992 1 182 498 ARG . 19992 1 183 499 MET . 19992 1 184 500 ILE . 19992 1 185 501 THR . 19992 1 186 502 ALA . 19992 1 187 503 MET . 19992 1 188 504 ASN . 19992 1 189 505 THR . 19992 1 190 506 ILE . 19992 1 191 507 ARG . 19992 1 192 508 SER . 19992 1 193 509 GLY . 19992 1 194 510 ALA . 19992 1 195 511 GLY . 19992 1 196 512 VAL . 19992 1 197 513 CYS . 19992 1 198 514 VAL . 19992 1 199 515 LEU . 19992 1 200 516 HIS . 19992 1 201 517 ASN . 19992 1 202 518 CYS . 19992 1 203 519 ILE . 19992 1 204 520 TYR . 19992 1 205 521 ALA . 19992 1 206 522 ALA . 19992 1 207 523 GLY . 19992 1 208 524 GLY . 19992 1 209 525 TYR . 19992 1 210 526 ASP . 19992 1 211 527 GLY . 19992 1 212 528 GLN . 19992 1 213 529 ASP . 19992 1 214 530 GLN . 19992 1 215 531 LEU . 19992 1 216 532 ASN . 19992 1 217 533 SER . 19992 1 218 534 VAL . 19992 1 219 535 GLU . 19992 1 220 536 ARG . 19992 1 221 537 TYR . 19992 1 222 538 ASP . 19992 1 223 539 VAL . 19992 1 224 540 GLU . 19992 1 225 541 THR . 19992 1 226 542 GLU . 19992 1 227 543 THR . 19992 1 228 544 TRP . 19992 1 229 545 THR . 19992 1 230 546 PHE . 19992 1 231 547 VAL . 19992 1 232 548 ALA . 19992 1 233 549 PRO . 19992 1 234 550 MET . 19992 1 235 551 LYS . 19992 1 236 552 HIS . 19992 1 237 553 ARG . 19992 1 238 554 ARG . 19992 1 239 555 SER . 19992 1 240 556 ALA . 19992 1 241 557 LEU . 19992 1 242 558 GLY . 19992 1 243 559 ILE . 19992 1 244 560 THR . 19992 1 245 561 VAL . 19992 1 246 562 HIS . 19992 1 247 563 GLN . 19992 1 248 564 GLY . 19992 1 249 565 ARG . 19992 1 250 566 ILE . 19992 1 251 567 TYR . 19992 1 252 568 VAL . 19992 1 253 569 LEU . 19992 1 254 570 GLY . 19992 1 255 571 GLY . 19992 1 256 572 TYR . 19992 1 257 573 ASP . 19992 1 258 574 GLY . 19992 1 259 575 HIS . 19992 1 260 576 THR . 19992 1 261 577 PHE . 19992 1 262 578 LEU . 19992 1 263 579 ASP . 19992 1 264 580 SER . 19992 1 265 581 VAL . 19992 1 266 582 GLU . 19992 1 267 583 CYS . 19992 1 268 584 TYR . 19992 1 269 585 ASP . 19992 1 270 586 PRO . 19992 1 271 587 ASP . 19992 1 272 588 THR . 19992 1 273 589 ASP . 19992 1 274 590 THR . 19992 1 275 591 TRP . 19992 1 276 592 SER . 19992 1 277 593 GLU . 19992 1 278 594 VAL . 19992 1 279 595 THR . 19992 1 280 596 ARG . 19992 1 281 597 MET . 19992 1 282 598 THR . 19992 1 283 599 SER . 19992 1 284 600 GLY . 19992 1 285 601 ARG . 19992 1 286 602 SER . 19992 1 287 603 GLY . 19992 1 288 604 VAL . 19992 1 289 605 GLY . 19992 1 290 606 VAL . 19992 1 291 607 ALA . 19992 1 292 608 VAL . 19992 1 293 609 THR . 19992 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 . GLY 1 1 19992 1 . SER 2 2 19992 1 . HIS 3 3 19992 1 . MET 4 4 19992 1 . ALA 5 5 19992 1 . PRO 6 6 19992 1 . LYS 7 7 19992 1 . VAL 8 8 19992 1 . GLY 9 9 19992 1 . ARG 10 10 19992 1 . LEU 11 11 19992 1 . ILE 12 12 19992 1 . TYR 13 13 19992 1 . THR 14 14 19992 1 . ALA 15 15 19992 1 . GLY 16 16 19992 1 . GLY 17 17 19992 1 . TYR 18 18 19992 1 . PHE 19 19 19992 1 . ARG 20 20 19992 1 . GLN 21 21 19992 1 . SER 22 22 19992 1 . LEU 23 23 19992 1 . SER 24 24 19992 1 . TYR 25 25 19992 1 . LEU 26 26 19992 1 . GLU 27 27 19992 1 . ALA 28 28 19992 1 . TYR 29 29 19992 1 . ASN 30 30 19992 1 . PRO 31 31 19992 1 . SER 32 32 19992 1 . ASP 33 33 19992 1 . GLY 34 34 19992 1 . THR 35 35 19992 1 . TRP 36 36 19992 1 . LEU 37 37 19992 1 . ARG 38 38 19992 1 . LEU 39 39 19992 1 . ALA 40 40 19992 1 . ASP 41 41 19992 1 . LEU 42 42 19992 1 . GLN 43 43 19992 1 . VAL 44 44 19992 1 . PRO 45 45 19992 1 . ARG 46 46 19992 1 . SER 47 47 19992 1 . GLY 48 48 19992 1 . LEU 49 49 19992 1 . ALA 50 50 19992 1 . GLY 51 51 19992 1 . CYS 52 52 19992 1 . VAL 53 53 19992 1 . VAL 54 54 19992 1 . GLY 55 55 19992 1 . GLY 56 56 19992 1 . LEU 57 57 19992 1 . LEU 58 58 19992 1 . TYR 59 59 19992 1 . ALA 60 60 19992 1 . VAL 61 61 19992 1 . GLY 62 62 19992 1 . GLY 63 63 19992 1 . ARG 64 64 19992 1 . ASN 65 65 19992 1 . ASN 66 66 19992 1 . SER 67 67 19992 1 . PRO 68 68 19992 1 . ASP 69 69 19992 1 . GLY 70 70 19992 1 . ASN 71 71 19992 1 . THR 72 72 19992 1 . ASP 73 73 19992 1 . SER 74 74 19992 1 . SER 75 75 19992 1 . ALA 76 76 19992 1 . LEU 77 77 19992 1 . ASP 78 78 19992 1 . CYS 79 79 19992 1 . TYR 80 80 19992 1 . ASN 81 81 19992 1 . PRO 82 82 19992 1 . MET 83 83 19992 1 . THR 84 84 19992 1 . ASN 85 85 19992 1 . GLN 86 86 19992 1 . TRP 87 87 19992 1 . SER 88 88 19992 1 . PRO 89 89 19992 1 . CYS 90 90 19992 1 . ALA 91 91 19992 1 . PRO 92 92 19992 1 . MET 93 93 19992 1 . SER 94 94 19992 1 . VAL 95 95 19992 1 . PRO 96 96 19992 1 . ARG 97 97 19992 1 . ASN 98 98 19992 1 . ARG 99 99 19992 1 . ILE 100 100 19992 1 . GLY 101 101 19992 1 . VAL 102 102 19992 1 . GLY 103 103 19992 1 . VAL 104 104 19992 1 . ILE 105 105 19992 1 . ASP 106 106 19992 1 . GLY 107 107 19992 1 . HIS 108 108 19992 1 . ILE 109 109 19992 1 . TYR 110 110 19992 1 . ALA 111 111 19992 1 . VAL 112 112 19992 1 . GLY 113 113 19992 1 . GLY 114 114 19992 1 . SER 115 115 19992 1 . HIS 116 116 19992 1 . GLY 117 117 19992 1 . CYS 118 118 19992 1 . ILE 119 119 19992 1 . HIS 120 120 19992 1 . HIS 121 121 19992 1 . ASN 122 122 19992 1 . SER 123 123 19992 1 . VAL 124 124 19992 1 . GLU 125 125 19992 1 . ARG 126 126 19992 1 . TYR 127 127 19992 1 . GLU 128 128 19992 1 . PRO 129 129 19992 1 . GLU 130 130 19992 1 . ARG 131 131 19992 1 . ASP 132 132 19992 1 . GLU 133 133 19992 1 . TRP 134 134 19992 1 . HIS 135 135 19992 1 . LEU 136 136 19992 1 . VAL 137 137 19992 1 . ALA 138 138 19992 1 . PRO 139 139 19992 1 . MET 140 140 19992 1 . LEU 141 141 19992 1 . THR 142 142 19992 1 . ARG 143 143 19992 1 . ARG 144 144 19992 1 . ILE 145 145 19992 1 . GLY 146 146 19992 1 . VAL 147 147 19992 1 . GLY 148 148 19992 1 . VAL 149 149 19992 1 . ALA 150 150 19992 1 . VAL 151 151 19992 1 . LEU 152 152 19992 1 . ASN 153 153 19992 1 . ARG 154 154 19992 1 . LEU 155 155 19992 1 . LEU 156 156 19992 1 . TYR 157 157 19992 1 . ALA 158 158 19992 1 . VAL 159 159 19992 1 . GLY 160 160 19992 1 . GLY 161 161 19992 1 . PHE 162 162 19992 1 . ASP 163 163 19992 1 . GLY 164 164 19992 1 . THR 165 165 19992 1 . ASN 166 166 19992 1 . ARG 167 167 19992 1 . LEU 168 168 19992 1 . ASN 169 169 19992 1 . SER 170 170 19992 1 . ALA 171 171 19992 1 . GLU 172 172 19992 1 . CYS 173 173 19992 1 . TYR 174 174 19992 1 . TYR 175 175 19992 1 . PRO 176 176 19992 1 . GLU 177 177 19992 1 . ARG 178 178 19992 1 . ASN 179 179 19992 1 . GLU 180 180 19992 1 . TRP 181 181 19992 1 . ARG 182 182 19992 1 . MET 183 183 19992 1 . ILE 184 184 19992 1 . THR 185 185 19992 1 . ALA 186 186 19992 1 . MET 187 187 19992 1 . ASN 188 188 19992 1 . THR 189 189 19992 1 . ILE 190 190 19992 1 . ARG 191 191 19992 1 . SER 192 192 19992 1 . GLY 193 193 19992 1 . ALA 194 194 19992 1 . GLY 195 195 19992 1 . VAL 196 196 19992 1 . CYS 197 197 19992 1 . VAL 198 198 19992 1 . LEU 199 199 19992 1 . HIS 200 200 19992 1 . ASN 201 201 19992 1 . CYS 202 202 19992 1 . ILE 203 203 19992 1 . TYR 204 204 19992 1 . ALA 205 205 19992 1 . ALA 206 206 19992 1 . GLY 207 207 19992 1 . GLY 208 208 19992 1 . TYR 209 209 19992 1 . ASP 210 210 19992 1 . GLY 211 211 19992 1 . GLN 212 212 19992 1 . ASP 213 213 19992 1 . GLN 214 214 19992 1 . LEU 215 215 19992 1 . ASN 216 216 19992 1 . SER 217 217 19992 1 . VAL 218 218 19992 1 . GLU 219 219 19992 1 . ARG 220 220 19992 1 . TYR 221 221 19992 1 . ASP 222 222 19992 1 . VAL 223 223 19992 1 . GLU 224 224 19992 1 . THR 225 225 19992 1 . GLU 226 226 19992 1 . THR 227 227 19992 1 . TRP 228 228 19992 1 . THR 229 229 19992 1 . PHE 230 230 19992 1 . VAL 231 231 19992 1 . ALA 232 232 19992 1 . PRO 233 233 19992 1 . MET 234 234 19992 1 . LYS 235 235 19992 1 . HIS 236 236 19992 1 . ARG 237 237 19992 1 . ARG 238 238 19992 1 . SER 239 239 19992 1 . ALA 240 240 19992 1 . LEU 241 241 19992 1 . GLY 242 242 19992 1 . ILE 243 243 19992 1 . THR 244 244 19992 1 . VAL 245 245 19992 1 . HIS 246 246 19992 1 . GLN 247 247 19992 1 . GLY 248 248 19992 1 . ARG 249 249 19992 1 . ILE 250 250 19992 1 . TYR 251 251 19992 1 . VAL 252 252 19992 1 . LEU 253 253 19992 1 . GLY 254 254 19992 1 . GLY 255 255 19992 1 . TYR 256 256 19992 1 . ASP 257 257 19992 1 . GLY 258 258 19992 1 . HIS 259 259 19992 1 . THR 260 260 19992 1 . PHE 261 261 19992 1 . LEU 262 262 19992 1 . ASP 263 263 19992 1 . SER 264 264 19992 1 . VAL 265 265 19992 1 . GLU 266 266 19992 1 . CYS 267 267 19992 1 . TYR 268 268 19992 1 . ASP 269 269 19992 1 . PRO 270 270 19992 1 . ASP 271 271 19992 1 . THR 272 272 19992 1 . ASP 273 273 19992 1 . THR 274 274 19992 1 . TRP 275 275 19992 1 . SER 276 276 19992 1 . GLU 277 277 19992 1 . VAL 278 278 19992 1 . THR 279 279 19992 1 . ARG 280 280 19992 1 . MET 281 281 19992 1 . THR 282 282 19992 1 . SER 283 283 19992 1 . GLY 284 284 19992 1 . ARG 285 285 19992 1 . SER 286 286 19992 1 . GLY 287 287 19992 1 . VAL 288 288 19992 1 . GLY 289 289 19992 1 . VAL 290 290 19992 1 . ALA 291 291 19992 1 . VAL 292 292 19992 1 . THR 293 293 19992 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19992 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $human_Kelch_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19992 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19992 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $human_Kelch_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET15b . . . . . . 19992 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_Kelch _Sample.Sf_category sample _Sample.Sf_framecode 15N_Kelch _Sample.Entry_ID 19992 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% Sodium Phosphate 10% D20' _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 'human Kelch domain' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $human_Kelch_domain . . 600 . . uM . . . . 19992 1 2 'Sodium Phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19992 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 19992 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19992 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19992 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 19992 _Sample_condition_list.ID 1 _Sample_condition_list.Details '15N, 13C, 2H Kelch sample in 50mM Sodium Phosphate 100 mM NaCl pH 7.0' 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 temperature 273 . K 19992 1 pH 7.0 . pH 19992 1 pressure 1 . atm 19992 1 'ionic strength' 150 . mM 19992 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19992 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19992 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19992 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19992 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19992 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 19992 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19992 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $15N_Kelch isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19992 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $15N_Kelch isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19992 1 3 '3D HNCACB' no . . . . . . . . . . 1 $15N_Kelch isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19992 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $15N_Kelch isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19992 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19992 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal indirect 1.0 . . . . . . . . . 19992 1 N 15 DSS nitrogen . . . . ppm 0 internal indirect 1.0 . . . . . . . . . 19992 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19992 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19992 1 2 '3D CBCA(CO)NH' . . . 19992 1 3 '3D HNCACB' . . . 19992 1 4 '3D 1H-15N NOESY' . . . 19992 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 5 5 ALA H H 1 7.931 0.01 . 1 . . . . 321 A H . 19992 1 2 . 1 1 5 5 ALA N N 15 124.993 0.30 . 1 . . . . 321 A N . 19992 1 3 . 1 1 7 7 LYS H H 1 8.292 0.01 . 1 . . . . 323 K H . 19992 1 4 . 1 1 7 7 LYS N N 15 122.237 0.30 . 1 . . . . 323 K N . 19992 1 5 . 1 1 8 8 VAL H H 1 8.077 0.01 . 1 . . . . 324 V H . 19992 1 6 . 1 1 8 8 VAL N N 15 122.178 0.30 . 1 . . . . 324 V N . 19992 1 7 . 1 1 9 9 GLY H H 1 8.230 0.01 . 1 . . . . 325 G H . 19992 1 8 . 1 1 9 9 GLY N N 15 112.924 0.30 . 1 . . . . 325 G N . 19992 1 9 . 1 1 10 10 ARG H H 1 8.222 0.01 . 1 . . . . 326 R H . 19992 1 10 . 1 1 10 10 ARG N N 15 120.737 0.30 . 1 . . . . 326 R N . 19992 1 11 . 1 1 11 11 LEU H H 1 8.401 0.01 . 1 . . . . 327 L H . 19992 1 12 . 1 1 11 11 LEU N N 15 122.022 0.30 . 1 . . . . 327 L N . 19992 1 13 . 1 1 12 12 ILE H H 1 7.987 0.01 . 1 . . . . 328 I H . 19992 1 14 . 1 1 12 12 ILE N N 15 117.549 0.30 . 1 . . . . 328 I N . 19992 1 15 . 1 1 13 13 TYR H H 1 9.302 0.01 . 1 . . . . 329 Y H . 19992 1 16 . 1 1 13 13 TYR N N 15 126.799 0.30 . 1 . . . . 329 Y N . 19992 1 17 . 1 1 14 14 THR H H 1 9.184 0.01 . 1 . . . . 330 T H . 19992 1 18 . 1 1 14 14 THR N N 15 114.549 0.30 . 1 . . . . 330 T N . 19992 1 19 . 1 1 15 15 ALA H H 1 9.740 0.01 . 1 . . . . 331 A H . 19992 1 20 . 1 1 15 15 ALA N N 15 132.924 0.30 . 1 . . . . 331 A N . 19992 1 21 . 1 1 16 16 GLY H H 1 9.255 0.01 . 1 . . . . 332 G H . 19992 1 22 . 1 1 16 16 GLY N N 15 108.550 0.30 . 1 . . . . 332 G N . 19992 1 23 . 1 1 17 17 GLY H H 1 9.043 0.01 . 1 . . . . 333 G H . 19992 1 24 . 1 1 17 17 GLY N N 15 106.371 0.30 . 1 . . . . 333 G N . 19992 1 25 . 1 1 18 18 TYR H H 1 9.419 0.01 . 1 . . . . 334 Y H . 19992 1 26 . 1 1 18 18 TYR N N 15 122.049 0.30 . 1 . . . . 334 Y N . 19992 1 27 . 1 1 19 19 PHE H H 1 6.900 0.01 . 1 . . . . 335 F H . 19992 1 28 . 1 1 19 19 PHE N N 15 123.986 0.30 . 1 . . . . 335 F N . 19992 1 29 . 1 1 20 20 ARG H H 1 6.337 0.01 . 1 . . . . 336 R H . 19992 1 30 . 1 1 20 20 ARG N N 15 121.487 0.30 . 1 . . . . 336 R N . 19992 1 31 . 1 1 21 21 GLN H H 1 7.205 0.01 . 1 . . . . 337 Q H . 19992 1 32 . 1 1 21 21 GLN N N 15 113.362 0.30 . 1 . . . . 337 Q N . 19992 1 33 . 1 1 22 22 SER H H 1 8.973 0.01 . 1 . . . . 338 S H . 19992 1 34 . 1 1 22 22 SER N N 15 116.924 0.30 . 1 . . . . 338 S N . 19992 1 35 . 1 1 23 23 LEU H H 1 8.511 0.01 . 1 . . . . 339 L H . 19992 1 36 . 1 1 23 23 LEU N N 15 122.799 0.30 . 1 . . . . 339 L N . 19992 1 37 . 1 1 24 24 SER H H 1 8.324 0.01 . 1 . . . . 340 S H . 19992 1 38 . 1 1 24 24 SER N N 15 111.987 0.30 . 1 . . . . 340 S N . 19992 1 39 . 1 1 25 25 TYR H H 1 5.914 0.01 . 1 . . . . 341 Y H . 19992 1 40 . 1 1 25 25 TYR N N 15 116.674 0.30 . 1 . . . . 341 Y N . 19992 1 41 . 1 1 26 26 LEU H H 1 9.740 0.01 . 1 . . . . 342 L H . 19992 1 42 . 1 1 26 26 LEU N N 15 125.861 0.30 . 1 . . . . 342 L N . 19992 1 43 . 1 1 27 27 GLU H H 1 8.762 0.01 . 1 . . . . 343 E H . 19992 1 44 . 1 1 27 27 GLU N N 15 124.236 0.30 . 1 . . . . 343 E N . 19992 1 45 . 1 1 28 28 ALA H H 1 9.028 0.01 . 1 . . . . 344 A H . 19992 1 46 . 1 1 28 28 ALA N N 15 121.952 0.30 . 1 . . . . 344 A N . 19992 1 47 . 1 1 29 29 TYR H H 1 9.145 0.01 . 1 . . . . 345 Y H . 19992 1 48 . 1 1 29 29 TYR N N 15 125.799 0.30 . 1 . . . . 345 Y N . 19992 1 49 . 1 1 30 30 ASN H H 1 7.659 0.01 . 1 . . . . 346 N H . 19992 1 50 . 1 1 30 30 ASN N N 15 124.861 0.30 . 1 . . . . 346 N N . 19992 1 51 . 1 1 32 32 SER H H 1 7.620 0.01 . 1 . . . . 348 S H . 19992 1 52 . 1 1 32 32 SER N N 15 110.862 0.30 . 1 . . . . 348 S N . 19992 1 53 . 1 1 33 33 ASP H H 1 6.673 0.01 . 1 . . . . 349 D H . 19992 1 54 . 1 1 33 33 ASP N N 15 116.424 0.30 . 1 . . . . 349 D N . 19992 1 55 . 1 1 34 34 GLY H H 1 8.175 0.01 . 1 . . . . 350 G H . 19992 1 56 . 1 1 34 34 GLY N N 15 109.362 0.30 . 1 . . . . 350 G N . 19992 1 57 . 1 1 35 35 THR H H 1 7.643 0.01 . 1 . . . . 351 T H . 19992 1 58 . 1 1 35 35 THR N N 15 112.112 0.30 . 1 . . . . 351 T N . 19992 1 59 . 1 1 36 36 TRP H H 1 8.440 0.01 . 1 . . . . 352 W H . 19992 1 60 . 1 1 36 36 TRP N N 15 120.611 0.30 . 1 . . . . 352 W N . 19992 1 61 . 1 1 37 37 LEU H H 1 9.380 0.01 . 1 . . . . 353 L H . 19992 1 62 . 1 1 37 37 LEU N N 15 123.924 0.30 . 1 . . . . 353 L N . 19992 1 63 . 1 1 38 38 ARG H H 1 8.785 0.01 . 1 . . . . 354 R H . 19992 1 64 . 1 1 38 38 ARG N N 15 125.861 0.30 . 1 . . . . 354 R N . 19992 1 65 . 1 1 39 39 LEU H H 1 8.613 0.01 . 1 . . . . 355 L H . 19992 1 66 . 1 1 39 39 LEU N N 15 130.674 0.30 . 1 . . . . 355 L N . 19992 1 67 . 1 1 40 40 ALA H H 1 8.007 0.01 . 1 . . . . 356 A H . 19992 1 68 . 1 1 40 40 ALA N N 15 125.041 0.30 . 1 . . . . 356 A N . 19992 1 69 . 1 1 41 41 ASP H H 1 7.933 0.01 . 1 . . . . 357 D H . 19992 1 70 . 1 1 41 41 ASP N N 15 120.174 0.30 . 1 . . . . 357 D N . 19992 1 71 . 1 1 42 42 LEU H H 1 8.371 0.01 . 1 . . . . 358 L H . 19992 1 72 . 1 1 42 42 LEU N N 15 118.612 0.30 . 1 . . . . 358 L N . 19992 1 73 . 1 1 43 43 GLN H H 1 8.019 0.01 . 1 . . . . 359 Q H . 19992 1 74 . 1 1 43 43 GLN N N 15 119.674 0.30 . 1 . . . . 359 Q N . 19992 1 75 . 1 1 44 44 VAL H H 1 7.244 0.01 . 1 . . . . 360 V H . 19992 1 76 . 1 1 44 44 VAL N N 15 117.299 0.30 . 1 . . . . 360 V N . 19992 1 77 . 1 1 46 46 ARG H H 1 7.518 0.01 . 1 . . . . 362 R H . 19992 1 78 . 1 1 46 46 ARG N N 15 116.799 0.30 . 1 . . . . 362 R N . 19992 1 79 . 1 1 47 47 SER H H 1 9.161 0.01 . 1 . . . . 363 S H . 19992 1 80 . 1 1 47 47 SER N N 15 112.799 0.30 . 1 . . . . 363 S N . 19992 1 81 . 1 1 48 48 GLY H H 1 9.544 0.01 . 1 . . . . 364 G H . 19992 1 82 . 1 1 48 48 GLY N N 15 109.987 0.30 . 1 . . . . 364 G N . 19992 1 83 . 1 1 49 49 LEU H H 1 6.775 0.01 . 1 . . . . 365 L H . 19992 1 84 . 1 1 49 49 LEU N N 15 116.299 0.30 . 1 . . . . 365 L N . 19992 1 85 . 1 1 50 50 ALA H H 1 8.105 0.01 . 1 . . . . 366 A H . 19992 1 86 . 1 1 50 50 ALA N N 15 117.799 0.30 . 1 . . . . 366 A N . 19992 1 87 . 1 1 51 51 GLY H H 1 9.043 0.01 . 1 . . . . 367 G H . 19992 1 88 . 1 1 51 51 GLY N N 15 106.612 0.30 . 1 . . . . 367 G N . 19992 1 89 . 1 1 52 52 CYS H H 1 8.558 0.01 . 1 . . . . 368 C H . 19992 1 90 . 1 1 52 52 CYS N N 15 111.175 0.30 . 1 . . . . 368 C N . 19992 1 91 . 1 1 53 53 VAL H H 1 8.629 0.01 . 1 . . . . 369 V H . 19992 1 92 . 1 1 53 53 VAL N N 15 119.987 0.30 . 1 . . . . 369 V N . 19992 1 93 . 1 1 54 54 VAL H H 1 8.558 0.01 . 1 . . . . 370 V H . 19992 1 94 . 1 1 54 54 VAL N N 15 124.174 0.30 . 1 . . . . 370 V N . 19992 1 95 . 1 1 56 56 GLY H H 1 8.136 0.01 . 1 . . . . 372 G H . 19992 1 96 . 1 1 56 56 GLY N N 15 105.675 0.30 . 1 . . . . 372 G N . 19992 1 97 . 1 1 57 57 LEU H H 1 7.369 0.01 . 1 . . . . 373 L H . 19992 1 98 . 1 1 57 57 LEU N N 15 118.924 0.30 . 1 . . . . 373 L N . 19992 1 99 . 1 1 58 58 LEU H H 1 7.886 0.01 . 1 . . . . 374 L H . 19992 1 100 . 1 1 58 58 LEU N N 15 122.549 0.30 . 1 . . . . 374 L N . 19992 1 101 . 1 1 59 59 TYR H H 1 9.552 0.01 . 1 . . . . 375 Y H . 19992 1 102 . 1 1 59 59 TYR N N 15 124.736 0.30 . 1 . . . . 375 Y N . 19992 1 103 . 1 1 60 60 ALA H H 1 9.043 0.01 . 1 . . . . 376 A H . 19992 1 104 . 1 1 60 60 ALA N N 15 123.299 0.30 . 1 . . . . 376 A N . 19992 1 105 . 1 1 61 61 VAL H H 1 9.083 0.01 . 1 . . . . 377 V H . 19992 1 106 . 1 1 61 61 VAL N N 15 124.549 0.30 . 1 . . . . 377 V N . 19992 1 107 . 1 1 62 62 GLY H H 1 8.684 0.01 . 1 . . . . 378 G H . 19992 1 108 . 1 1 62 62 GLY N N 15 111.175 0.30 . 1 . . . . 378 G N . 19992 1 109 . 1 1 63 63 GLY H H 1 8.785 0.01 . 1 . . . . 379 G H . 19992 1 110 . 1 1 63 63 GLY N N 15 107.425 0.30 . 1 . . . . 379 G N . 19992 1 111 . 1 1 64 64 ARG H H 1 9.043 0.01 . 1 . . . . 380 R H . 19992 1 112 . 1 1 64 64 ARG N N 15 120.424 0.30 . 1 . . . . 380 R N . 19992 1 113 . 1 1 65 65 ASN H H 1 8.840 0.01 . 1 . . . . 381 N H . 19992 1 114 . 1 1 65 65 ASN N N 15 123.362 0.30 . 1 . . . . 381 N N . 19992 1 115 . 1 1 66 66 ASN H H 1 8.749 0.01 . 1 . . . . 382 N H . 19992 1 116 . 1 1 66 66 ASN N N 15 122.615 0.30 . 1 . . . . 382 N N . 19992 1 117 . 1 1 67 67 SER H H 1 8.332 0.01 . 1 . . . . 383 S H . 19992 1 118 . 1 1 67 67 SER N N 15 121.299 0.30 . 1 . . . . 383 S N . 19992 1 119 . 1 1 69 69 ASP H H 1 7.698 0.01 . 1 . . . . 385 D H . 19992 1 120 . 1 1 69 69 ASP N N 15 114.737 0.30 . 1 . . . . 385 D N . 19992 1 121 . 1 1 70 70 GLY H H 1 7.478 0.01 . 1 . . . . 386 G H . 19992 1 122 . 1 1 70 70 GLY N N 15 108.800 0.30 . 1 . . . . 386 G N . 19992 1 123 . 1 1 71 71 ASN H H 1 8.418 0.01 . 1 . . . . 387 N H . 19992 1 124 . 1 1 71 71 ASN N N 15 121.112 0.30 . 1 . . . . 387 N N . 19992 1 125 . 1 1 72 72 THR H H 1 7.995 0.01 . 1 . . . . 388 T H . 19992 1 126 . 1 1 72 72 THR N N 15 115.674 0.30 . 1 . . . . 388 T N . 19992 1 127 . 1 1 73 73 ASP H H 1 8.824 0.01 . 1 . . . . 389 D H . 19992 1 128 . 1 1 73 73 ASP N N 15 128.111 0.30 . 1 . . . . 389 D N . 19992 1 129 . 1 1 74 74 SER H H 1 9.083 0.01 . 1 . . . . 390 S H . 19992 1 130 . 1 1 74 74 SER N N 15 116.299 0.30 . 1 . . . . 390 S N . 19992 1 131 . 1 1 75 75 SER H H 1 8.465 0.01 . 1 . . . . 391 S H . 19992 1 132 . 1 1 75 75 SER N N 15 123.549 0.30 . 1 . . . . 391 S N . 19992 1 133 . 1 1 76 76 ALA H H 1 8.245 0.01 . 1 . . . . 392 A H . 19992 1 134 . 1 1 76 76 ALA N N 15 124.361 0.30 . 1 . . . . 392 A N . 19992 1 135 . 1 1 77 77 LEU H H 1 8.308 0.01 . 1 . . . . 393 L H . 19992 1 136 . 1 1 77 77 LEU N N 15 121.799 0.30 . 1 . . . . 393 L N . 19992 1 137 . 1 1 78 78 ASP H H 1 8.410 0.01 . 1 . . . . 394 D H . 19992 1 138 . 1 1 78 78 ASP N N 15 123.611 0.30 . 1 . . . . 394 D N . 19992 1 139 . 1 1 79 79 CYS H H 1 9.497 0.01 . 1 . . . . 395 C H . 19992 1 140 . 1 1 79 79 CYS N N 15 121.237 0.30 . 1 . . . . 395 C N . 19992 1 141 . 1 1 80 80 TYR H H 1 9.896 0.01 . 1 . . . . 396 Y H . 19992 1 142 . 1 1 80 80 TYR N N 15 132.486 0.30 . 1 . . . . 396 Y N . 19992 1 143 . 1 1 81 81 ASN H H 1 6.790 0.01 . 1 . . . . 397 N H . 19992 1 144 . 1 1 81 81 ASN N N 15 124.549 0.30 . 1 . . . . 397 N N . 19992 1 145 . 1 1 83 83 MET H H 1 7.870 0.01 . 1 . . . . 399 M H . 19992 1 146 . 1 1 83 83 MET N N 15 113.987 0.30 . 1 . . . . 399 M N . 19992 1 147 . 1 1 84 84 THR H H 1 6.728 0.01 . 1 . . . . 400 T H . 19992 1 148 . 1 1 84 84 THR N N 15 106.112 0.30 . 1 . . . . 400 T N . 19992 1 149 . 1 1 85 85 ASN H H 1 8.128 0.01 . 1 . . . . 401 N H . 19992 1 150 . 1 1 85 85 ASN N N 15 118.612 0.30 . 1 . . . . 401 N N . 19992 1 151 . 1 1 86 86 GLN H H 1 6.423 0.01 . 1 . . . . 402 Q H . 19992 1 152 . 1 1 86 86 GLN N N 15 112.737 0.30 . 1 . . . . 402 Q N . 19992 1 153 . 1 1 87 87 TRP H H 1 8.912 0.01 . 1 . . . . 403 W H . 19992 1 154 . 1 1 87 87 TRP N N 15 125.349 0.30 . 1 . . . . 403 W N . 19992 1 155 . 1 1 88 88 SER H H 1 9.841 0.01 . 1 . . . . 404 S H . 19992 1 156 . 1 1 88 88 SER N N 15 117.674 0.30 . 1 . . . . 404 S N . 19992 1 157 . 1 1 91 91 ALA H H 1 9.834 0.01 . 1 . . . . 407 A H . 19992 1 158 . 1 1 91 91 ALA N N 15 130.799 0.30 . 1 . . . . 407 A N . 19992 1 159 . 1 1 93 93 MET H H 1 8.073 0.01 . 1 . . . . 409 M H . 19992 1 160 . 1 1 93 93 MET N N 15 115.487 0.30 . 1 . . . . 409 M N . 19992 1 161 . 1 1 94 94 SER H H 1 10.147 0.01 . 1 . . . . 410 S H . 19992 1 162 . 1 1 94 94 SER N N 15 118.237 0.30 . 1 . . . . 410 S N . 19992 1 163 . 1 1 95 95 VAL H H 1 6.681 0.01 . 1 . . . . 411 V H . 19992 1 164 . 1 1 95 95 VAL N N 15 115.362 0.30 . 1 . . . . 411 V N . 19992 1 165 . 1 1 97 97 ARG H H 1 7.377 0.01 . 1 . . . . 413 R H . 19992 1 166 . 1 1 97 97 ARG N N 15 118.362 0.30 . 1 . . . . 413 R N . 19992 1 167 . 1 1 98 98 ASN H H 1 9.779 0.01 . 1 . . . . 414 N H . 19992 1 168 . 1 1 98 98 ASN N N 15 124.924 0.30 . 1 . . . . 414 N N . 19992 1 169 . 1 1 99 99 ARG H H 1 8.590 0.01 . 1 . . . . 415 R H . 19992 1 170 . 1 1 99 99 ARG N N 15 123.924 0.30 . 1 . . . . 415 R N . 19992 1 171 . 1 1 100 100 ILE H H 1 6.493 0.01 . 1 . . . . 416 I H . 19992 1 172 . 1 1 100 100 ILE N N 15 117.424 0.30 . 1 . . . . 416 I N . 19992 1 173 . 1 1 101 101 GLY H H 1 7.846 0.01 . 1 . . . . 417 G H . 19992 1 174 . 1 1 101 101 GLY N N 15 110.862 0.30 . 1 . . . . 417 G N . 19992 1 175 . 1 1 102 102 VAL H H 1 8.754 0.01 . 1 . . . . 418 V H . 19992 1 176 . 1 1 102 102 VAL N N 15 118.862 0.30 . 1 . . . . 418 V N . 19992 1 177 . 1 1 103 103 GLY H H 1 8.382 0.01 . 1 . . . . 419 G H . 19992 1 178 . 1 1 103 103 GLY N N 15 108.041 0.30 . 1 . . . . 419 G N . 19992 1 179 . 1 1 104 104 VAL H H 1 8.410 0.01 . 1 . . . . 420 V H . 19992 1 180 . 1 1 104 104 VAL N N 15 122.237 0.30 . 1 . . . . 420 V N . 19992 1 181 . 1 1 105 105 ILE H H 1 8.413 0.01 . 1 . . . . 421 I H . 19992 1 182 . 1 1 105 105 ILE N N 15 124.280 0.30 . 1 . . . . 421 I N . 19992 1 183 . 1 1 106 106 ASP H H 1 9.153 0.01 . 1 . . . . 422 D H . 19992 1 184 . 1 1 106 106 ASP N N 15 128.549 0.30 . 1 . . . . 422 D N . 19992 1 185 . 1 1 107 107 GLY H H 1 8.066 0.01 . 1 . . . . 423 G H . 19992 1 186 . 1 1 107 107 GLY N N 15 103.425 0.30 . 1 . . . . 423 G N . 19992 1 187 . 1 1 108 108 HIS H H 1 7.917 0.01 . 1 . . . . 424 H H . 19992 1 188 . 1 1 108 108 HIS N N 15 117.799 0.30 . 1 . . . . 424 H N . 19992 1 189 . 1 1 109 109 ILE H H 1 7.939 0.01 . 1 . . . . 425 I H . 19992 1 190 . 1 1 109 109 ILE N N 15 120.665 0.30 . 1 . . . . 425 I N . 19992 1 191 . 1 1 110 110 TYR H H 1 9.692 0.01 . 1 . . . . 426 Y H . 19992 1 192 . 1 1 110 110 TYR N N 15 126.910 0.30 . 1 . . . . 426 Y N . 19992 1 193 . 1 1 111 111 ALA H H 1 9.660 0.01 . 1 . . . . 427 A H . 19992 1 194 . 1 1 111 111 ALA N N 15 126.684 0.30 . 1 . . . . 427 A N . 19992 1 195 . 1 1 112 112 VAL H H 1 8.762 0.01 . 1 . . . . 428 V H . 19992 1 196 . 1 1 112 112 VAL N N 15 120.826 0.30 . 1 . . . . 428 V N . 19992 1 197 . 1 1 113 113 GLY H H 1 7.283 0.01 . 1 . . . . 429 G H . 19992 1 198 . 1 1 113 113 GLY N N 15 108.362 0.30 . 1 . . . . 429 G N . 19992 1 199 . 1 1 114 114 GLY H H 1 8.590 0.01 . 1 . . . . 430 G H . 19992 1 200 . 1 1 114 114 GLY N N 15 107.925 0.30 . 1 . . . . 430 G N . 19992 1 201 . 1 1 115 115 SER H H 1 9.497 0.01 . 1 . . . . 431 S H . 19992 1 202 . 1 1 115 115 SER N N 15 111.237 0.30 . 1 . . . . 431 S N . 19992 1 203 . 1 1 116 116 HIS H H 1 8.026 0.01 . 1 . . . . 432 H H . 19992 1 204 . 1 1 116 116 HIS N N 15 118.987 0.30 . 1 . . . . 432 H N . 19992 1 205 . 1 1 117 117 GLY H H 1 9.380 0.01 . 1 . . . . 433 G H . 19992 1 206 . 1 1 117 117 GLY N N 15 119.612 0.30 . 1 . . . . 433 G N . 19992 1 207 . 1 1 118 118 CYS H H 1 8.598 0.01 . 1 . . . . 434 C H . 19992 1 208 . 1 1 118 118 CYS N N 15 124.666 0.30 . 1 . . . . 434 C N . 19992 1 209 . 1 1 119 119 ILE H H 1 8.034 0.01 . 1 . . . . 435 I H . 19992 1 210 . 1 1 119 119 ILE N N 15 125.236 0.30 . 1 . . . . 435 I N . 19992 1 211 . 1 1 120 120 HIS H H 1 8.551 0.01 . 1 . . . . 436 H H . 19992 1 212 . 1 1 120 120 HIS N N 15 128.299 0.30 . 1 . . . . 436 H N . 19992 1 213 . 1 1 121 121 HIS H H 1 8.793 0.01 . 1 . . . . 437 H H . 19992 1 214 . 1 1 121 121 HIS N N 15 123.736 0.30 . 1 . . . . 437 H N . 19992 1 215 . 1 1 122 122 ASN H H 1 8.472 0.01 . 1 . . . . 438 N H . 19992 1 216 . 1 1 122 122 ASN N N 15 114.174 0.30 . 1 . . . . 438 N N . 19992 1 217 . 1 1 123 123 SER H H 1 7.713 0.01 . 1 . . . . 439 S H . 19992 1 218 . 1 1 123 123 SER N N 15 116.237 0.30 . 1 . . . . 439 S N . 19992 1 219 . 1 1 124 124 VAL H H 1 8.707 0.01 . 1 . . . . 440 V H . 19992 1 220 . 1 1 124 124 VAL N N 15 121.799 0.30 . 1 . . . . 440 V N . 19992 1 221 . 1 1 126 126 ARG H H 1 9.535 0.01 . 1 . . . . 442 R H . 19992 1 222 . 1 1 126 126 ARG N N 15 122.262 0.30 . 1 . . . . 442 R N . 19992 1 223 . 1 1 127 127 TYR H H 1 9.622 0.01 . 1 . . . . 443 Y H . 19992 1 224 . 1 1 127 127 TYR N N 15 130.997 0.30 . 1 . . . . 443 Y N . 19992 1 225 . 1 1 128 128 GLU H H 1 7.158 0.01 . 1 . . . . 444 E H . 19992 1 226 . 1 1 128 128 GLU N N 15 126.361 0.30 . 1 . . . . 444 E N . 19992 1 227 . 1 1 130 130 GLU H H 1 9.662 0.01 . 1 . . . . 446 E H . 19992 1 228 . 1 1 130 130 GLU N N 15 115.737 0.30 . 1 . . . . 446 E N . 19992 1 229 . 1 1 131 131 ARG H H 1 6.861 0.01 . 1 . . . . 447 R H . 19992 1 230 . 1 1 131 131 ARG N N 15 114.799 0.30 . 1 . . . . 447 R N . 19992 1 231 . 1 1 132 132 ASP H H 1 7.753 0.01 . 1 . . . . 448 D H . 19992 1 232 . 1 1 132 132 ASP N N 15 119.862 0.30 . 1 . . . . 448 D N . 19992 1 233 . 1 1 133 133 GLU H H 1 5.969 0.01 . 1 . . . . 449 E H . 19992 1 234 . 1 1 133 133 GLU N N 15 112.799 0.30 . 1 . . . . 449 E N . 19992 1 235 . 1 1 134 134 TRP H H 1 8.551 0.01 . 1 . . . . 450 W H . 19992 1 236 . 1 1 134 134 TRP N N 15 123.299 0.30 . 1 . . . . 450 W N . 19992 1 237 . 1 1 135 135 HIS H H 1 9.246 0.01 . 1 . . . . 451 H H . 19992 1 238 . 1 1 135 135 HIS N N 15 118.747 0.30 . 1 . . . . 451 H N . 19992 1 239 . 1 1 136 136 LEU H H 1 8.754 0.01 . 1 . . . . 452 L H . 19992 1 240 . 1 1 136 136 LEU N N 15 125.424 0.30 . 1 . . . . 452 L N . 19992 1 241 . 1 1 137 137 VAL H H 1 8.128 0.01 . 1 . . . . 453 V H . 19992 1 242 . 1 1 137 137 VAL N N 15 117.424 0.30 . 1 . . . . 453 V N . 19992 1 243 . 1 1 138 138 ALA H H 1 8.347 0.01 . 1 . . . . 454 A H . 19992 1 244 . 1 1 138 138 ALA N N 15 126.924 0.30 . 1 . . . . 454 A N . 19992 1 245 . 1 1 140 140 MET H H 1 7.819 0.01 . 1 . . . . 456 M H . 19992 1 246 . 1 1 140 140 MET N N 15 115.393 0.30 . 1 . . . . 456 M N . 19992 1 247 . 1 1 141 141 LEU H H 1 11.375 0.01 . 1 . . . . 457 L H . 19992 1 248 . 1 1 141 141 LEU N N 15 122.799 0.30 . 1 . . . . 457 L N . 19992 1 249 . 1 1 142 142 THR H H 1 7.534 0.01 . 1 . . . . 458 T H . 19992 1 250 . 1 1 142 142 THR N N 15 116.299 0.30 . 1 . . . . 458 T N . 19992 1 251 . 1 1 143 143 ARG H H 1 8.144 0.01 . 1 . . . . 459 R H . 19992 1 252 . 1 1 143 143 ARG N N 15 124.424 0.30 . 1 . . . . 459 R N . 19992 1 253 . 1 1 144 144 ARG H H 1 7.056 0.01 . 1 . . . . 460 R H . 19992 1 254 . 1 1 144 144 ARG N N 15 114.112 0.30 . 1 . . . . 460 R N . 19992 1 255 . 1 1 145 145 ILE H H 1 8.706 0.01 . 1 . . . . 461 I H . 19992 1 256 . 1 1 145 145 ILE N N 15 118.858 0.30 . 1 . . . . 461 I N . 19992 1 257 . 1 1 146 146 GLY H H 1 9.583 0.01 . 1 . . . . 462 G H . 19992 1 258 . 1 1 146 146 GLY N N 15 114.174 0.30 . 1 . . . . 462 G N . 19992 1 259 . 1 1 147 147 VAL H H 1 6.595 0.01 . 1 . . . . 463 V H . 19992 1 260 . 1 1 147 147 VAL N N 15 117.487 0.30 . 1 . . . . 463 V N . 19992 1 261 . 1 1 148 148 GLY H H 1 8.394 0.01 . 1 . . . . 464 G H . 19992 1 262 . 1 1 148 148 GLY N N 15 114.735 0.30 . 1 . . . . 464 G N . 19992 1 263 . 1 1 149 149 VAL H H 1 8.809 0.01 . 1 . . . . 465 V H . 19992 1 264 . 1 1 149 149 VAL N N 15 125.424 0.30 . 1 . . . . 465 V N . 19992 1 265 . 1 1 150 150 ALA H H 1 8.630 0.01 . 1 . . . . 466 A H . 19992 1 266 . 1 1 150 150 ALA N N 15 126.269 0.30 . 1 . . . . 466 A N . 19992 1 267 . 1 1 151 151 VAL H H 1 8.418 0.01 . 1 . . . . 467 V H . 19992 1 268 . 1 1 151 151 VAL N N 15 120.612 0.30 . 1 . . . . 467 V N . 19992 1 269 . 1 1 152 152 LEU H H 1 8.582 0.01 . 1 . . . . 468 L H . 19992 1 270 . 1 1 152 152 LEU N N 15 127.924 0.30 . 1 . . . . 468 L N . 19992 1 271 . 1 1 153 153 ASN H H 1 9.638 0.01 . 1 . . . . 469 N H . 19992 1 272 . 1 1 153 153 ASN N N 15 128.674 0.30 . 1 . . . . 469 N N . 19992 1 273 . 1 1 154 154 ARG H H 1 8.449 0.01 . 1 . . . . 470 R H . 19992 1 274 . 1 1 154 154 ARG N N 15 107.987 0.30 . 1 . . . . 470 R N . 19992 1 275 . 1 1 155 155 LEU H H 1 7.275 0.01 . 1 . . . . 471 L H . 19992 1 276 . 1 1 155 155 LEU N N 15 116.799 0.30 . 1 . . . . 471 L N . 19992 1 277 . 1 1 156 156 LEU H H 1 7.236 0.01 . 1 . . . . 472 L H . 19992 1 278 . 1 1 156 156 LEU N N 15 122.504 0.30 . 1 . . . . 472 L N . 19992 1 279 . 1 1 158 158 ALA H H 1 9.419 0.01 . 1 . . . . 474 A H . 19992 1 280 . 1 1 158 158 ALA N N 15 125.693 0.30 . 1 . . . . 474 A N . 19992 1 281 . 1 1 159 159 VAL H H 1 9.336 0.01 . 1 . . . . 475 V H . 19992 1 282 . 1 1 159 159 VAL N N 15 122.565 0.30 . 1 . . . . 475 V N . 19992 1 283 . 1 1 160 160 GLY H H 1 8.481 0.01 . 1 . . . . 476 G H . 19992 1 284 . 1 1 160 160 GLY N N 15 113.917 0.30 . 1 . . . . 476 G N . 19992 1 285 . 1 1 161 161 GLY H H 1 9.184 0.01 . 1 . . . . 477 G H . 19992 1 286 . 1 1 161 161 GLY N N 15 106.612 0.30 . 1 . . . . 477 G N . 19992 1 287 . 1 1 162 162 PHE H H 1 8.777 0.01 . 1 . . . . 478 F H . 19992 1 288 . 1 1 162 162 PHE N N 15 120.862 0.30 . 1 . . . . 478 F N . 19992 1 289 . 1 1 163 163 ASP H H 1 7.940 0.01 . 1 . . . . 479 D H . 19992 1 290 . 1 1 163 163 ASP N N 15 125.799 0.30 . 1 . . . . 479 D N . 19992 1 291 . 1 1 165 165 THR H H 1 8.300 0.01 . 1 . . . . 481 T H . 19992 1 292 . 1 1 165 165 THR N N 15 117.862 0.30 . 1 . . . . 481 T N . 19992 1 293 . 1 1 166 166 ASN H H 1 9.802 0.01 . 1 . . . . 482 N H . 19992 1 294 . 1 1 166 166 ASN N N 15 122.674 0.30 . 1 . . . . 482 N N . 19992 1 295 . 1 1 167 167 ARG H H 1 8.660 0.01 . 1 . . . . 483 R H . 19992 1 296 . 1 1 167 167 ARG N N 15 123.486 0.30 . 1 . . . . 483 R N . 19992 1 297 . 1 1 168 168 LEU H H 1 8.308 0.01 . 1 . . . . 484 L H . 19992 1 298 . 1 1 168 168 LEU N N 15 120.924 0.30 . 1 . . . . 484 L N . 19992 1 299 . 1 1 169 169 ASN H H 1 8.316 0.01 . 1 . . . . 485 N H . 19992 1 300 . 1 1 169 169 ASN N N 15 115.799 0.30 . 1 . . . . 485 N N . 19992 1 301 . 1 1 170 170 SER H H 1 7.213 0.01 . 1 . . . . 486 S H . 19992 1 302 . 1 1 170 170 SER N N 15 115.362 0.30 . 1 . . . . 486 S N . 19992 1 303 . 1 1 171 171 ALA H H 1 9.020 0.01 . 1 . . . . 487 A H . 19992 1 304 . 1 1 171 171 ALA N N 15 122.237 0.30 . 1 . . . . 487 A N . 19992 1 305 . 1 1 172 172 GLU H H 1 9.182 0.01 . 1 . . . . 488 E H . 19992 1 306 . 1 1 172 172 GLU N N 15 117.492 0.30 . 1 . . . . 488 E N . 19992 1 307 . 1 1 173 173 CYS H H 1 9.643 0.01 . 1 . . . . 489 C H . 19992 1 308 . 1 1 173 173 CYS N N 15 121.152 0.30 . 1 . . . . 489 C N . 19992 1 309 . 1 1 174 174 TYR H H 1 9.269 0.01 . 1 . . . . 490 Y H . 19992 1 310 . 1 1 174 174 TYR N N 15 130.582 0.30 . 1 . . . . 490 Y N . 19992 1 311 . 1 1 175 175 TYR H H 1 7.416 0.01 . 1 . . . . 491 Y H . 19992 1 312 . 1 1 175 175 TYR N N 15 125.049 0.30 . 1 . . . . 491 Y N . 19992 1 313 . 1 1 177 177 GLU H H 1 9.051 0.01 . 1 . . . . 493 E H . 19992 1 314 . 1 1 177 177 GLU N N 15 115.862 0.30 . 1 . . . . 493 E N . 19992 1 315 . 1 1 178 178 ARG H H 1 6.728 0.01 . 1 . . . . 494 R H . 19992 1 316 . 1 1 178 178 ARG N N 15 114.299 0.30 . 1 . . . . 494 R N . 19992 1 317 . 1 1 179 179 ASN H H 1 8.042 0.01 . 1 . . . . 495 N H . 19992 1 318 . 1 1 179 179 ASN N N 15 118.612 0.30 . 1 . . . . 495 N N . 19992 1 319 . 1 1 180 180 GLU H H 1 6.399 0.01 . 1 . . . . 496 E H . 19992 1 320 . 1 1 180 180 GLU N N 15 114.362 0.30 . 1 . . . . 496 E N . 19992 1 321 . 1 1 181 181 TRP H H 1 8.629 0.01 . 1 . . . . 497 W H . 19992 1 322 . 1 1 181 181 TRP N N 15 124.236 0.30 . 1 . . . . 497 W N . 19992 1 323 . 1 1 182 182 ARG H H 1 9.591 0.01 . 1 . . . . 498 R H . 19992 1 324 . 1 1 182 182 ARG N N 15 119.110 0.30 . 1 . . . . 498 R N . 19992 1 325 . 1 1 183 183 MET H H 1 8.793 0.01 . 1 . . . . 499 M H . 19992 1 326 . 1 1 183 183 MET N N 15 122.612 0.30 . 1 . . . . 499 M N . 19992 1 327 . 1 1 184 184 ILE H H 1 8.324 0.01 . 1 . . . . 500 I H . 19992 1 328 . 1 1 184 184 ILE N N 15 118.049 0.30 . 1 . . . . 500 I N . 19992 1 329 . 1 1 185 185 THR H H 1 7.753 0.01 . 1 . . . . 501 T H . 19992 1 330 . 1 1 185 185 THR N N 15 118.174 0.30 . 1 . . . . 501 T N . 19992 1 331 . 1 1 186 186 ALA H H 1 8.282 0.01 . 1 . . . . 502 A H . 19992 1 332 . 1 1 186 186 ALA N N 15 129.639 0.30 . 1 . . . . 502 A N . 19992 1 333 . 1 1 187 187 MET H H 1 7.861 0.01 . 1 . . . . 503 M H . 19992 1 334 . 1 1 187 187 MET N N 15 116.169 0.30 . 1 . . . . 503 M N . 19992 1 335 . 1 1 188 188 ASN H H 1 10.655 0.01 . 1 . . . . 504 N H . 19992 1 336 . 1 1 188 188 ASN N N 15 118.737 0.30 . 1 . . . . 504 N N . 19992 1 337 . 1 1 189 189 THR H H 1 7.627 0.01 . 1 . . . . 505 T H . 19992 1 338 . 1 1 189 189 THR N N 15 116.737 0.30 . 1 . . . . 505 T N . 19992 1 339 . 1 1 190 190 ILE H H 1 7.956 0.01 . 1 . . . . 506 I H . 19992 1 340 . 1 1 190 190 ILE N N 15 124.861 0.30 . 1 . . . . 506 I N . 19992 1 341 . 1 1 192 192 SER H H 1 8.793 0.01 . 1 . . . . 508 S H . 19992 1 342 . 1 1 192 192 SER N N 15 116.862 0.30 . 1 . . . . 508 S N . 19992 1 343 . 1 1 193 193 GLY H H 1 9.278 0.01 . 1 . . . . 509 G H . 19992 1 344 . 1 1 193 193 GLY N N 15 115.299 0.30 . 1 . . . . 509 G N . 19992 1 345 . 1 1 194 194 ALA H H 1 7.979 0.01 . 1 . . . . 510 A H . 19992 1 346 . 1 1 194 194 ALA N N 15 119.987 0.30 . 1 . . . . 510 A N . 19992 1 347 . 1 1 195 195 GLY H H 1 9.147 0.01 . 1 . . . . 511 G H . 19992 1 348 . 1 1 195 195 GLY N N 15 107.986 0.30 . 1 . . . . 511 G N . 19992 1 349 . 1 1 196 196 VAL H H 1 8.684 0.01 . 1 . . . . 512 V H . 19992 1 350 . 1 1 196 196 VAL N N 15 128.549 0.30 . 1 . . . . 512 V N . 19992 1 351 . 1 1 198 198 VAL H H 1 8.425 0.01 . 1 . . . . 514 V H . 19992 1 352 . 1 1 198 198 VAL N N 15 119.237 0.30 . 1 . . . . 514 V N . 19992 1 353 . 1 1 199 199 LEU H H 1 8.551 0.01 . 1 . . . . 515 L H . 19992 1 354 . 1 1 199 199 LEU N N 15 126.361 0.30 . 1 . . . . 515 L N . 19992 1 355 . 1 1 200 200 HIS H H 1 9.317 0.01 . 1 . . . . 516 H H . 19992 1 356 . 1 1 200 200 HIS N N 15 127.424 0.30 . 1 . . . . 516 H N . 19992 1 357 . 1 1 202 202 CYS H H 1 7.612 0.01 . 1 . . . . 518 C H . 19992 1 358 . 1 1 202 202 CYS N N 15 113.674 0.30 . 1 . . . . 518 C N . 19992 1 359 . 1 1 203 203 ILE H H 1 7.872 0.01 . 1 . . . . 519 I H . 19992 1 360 . 1 1 203 203 ILE N N 15 121.225 0.30 . 1 . . . . 519 I N . 19992 1 361 . 1 1 208 208 GLY H H 1 9.483 0.01 . 1 . . . . 524 G H . 19992 1 362 . 1 1 208 208 GLY N N 15 107.498 0.30 . 1 . . . . 524 G N . 19992 1 363 . 1 1 209 209 TYR H H 1 9.059 0.01 . 1 . . . . 525 Y H . 19992 1 364 . 1 1 209 209 TYR N N 15 120.174 0.30 . 1 . . . . 525 Y N . 19992 1 365 . 1 1 210 210 ASP H H 1 7.823 0.01 . 1 . . . . 526 D H . 19992 1 366 . 1 1 210 210 ASP N N 15 124.674 0.30 . 1 . . . . 526 D N . 19992 1 367 . 1 1 211 211 GLY H H 1 7.518 0.01 . 1 . . . . 527 G H . 19992 1 368 . 1 1 211 211 GLY N N 15 108.800 0.30 . 1 . . . . 527 G N . 19992 1 369 . 1 1 212 212 GLN H H 1 8.396 0.01 . 1 . . . . 528 Q H . 19992 1 370 . 1 1 212 212 GLN N N 15 120.271 0.30 . 1 . . . . 528 Q N . 19992 1 371 . 1 1 213 213 ASP H H 1 9.607 0.01 . 1 . . . . 529 D H . 19992 1 372 . 1 1 213 213 ASP N N 15 121.987 0.30 . 1 . . . . 529 D N . 19992 1 373 . 1 1 214 214 GLN H H 1 8.042 0.01 . 1 . . . . 530 Q H . 19992 1 374 . 1 1 214 214 GLN N N 15 119.924 0.30 . 1 . . . . 530 Q N . 19992 1 375 . 1 1 215 215 LEU H H 1 8.535 0.01 . 1 . . . . 531 L H . 19992 1 376 . 1 1 215 215 LEU N N 15 121.291 0.30 . 1 . . . . 531 L N . 19992 1 377 . 1 1 216 216 ASN H H 1 8.511 0.01 . 1 . . . . 532 N H . 19992 1 378 . 1 1 216 216 ASN N N 15 115.924 0.30 . 1 . . . . 532 N N . 19992 1 379 . 1 1 217 217 SER H H 1 7.432 0.01 . 1 . . . . 533 S H . 19992 1 380 . 1 1 217 217 SER N N 15 115.612 0.30 . 1 . . . . 533 S N . 19992 1 381 . 1 1 218 218 VAL H H 1 9.701 0.01 . 1 . . . . 534 V H . 19992 1 382 . 1 1 218 218 VAL N N 15 123.736 0.30 . 1 . . . . 534 V N . 19992 1 383 . 1 1 219 219 GLU H H 1 9.004 0.01 . 1 . . . . 535 E H . 19992 1 384 . 1 1 219 219 GLU N N 15 126.299 0.30 . 1 . . . . 535 E N . 19992 1 385 . 1 1 222 222 ASP H H 1 6.884 0.01 . 1 . . . . 538 D H . 19992 1 386 . 1 1 222 222 ASP N N 15 126.299 0.30 . 1 . . . . 538 D N . 19992 1 387 . 1 1 223 223 VAL H H 1 7.690 0.01 . 1 . . . . 539 V H . 19992 1 388 . 1 1 223 223 VAL N N 15 122.737 0.30 . 1 . . . . 539 V N . 19992 1 389 . 1 1 224 224 GLU H H 1 8.230 0.01 . 1 . . . . 540 E H . 19992 1 390 . 1 1 224 224 GLU N N 15 118.799 0.30 . 1 . . . . 540 E N . 19992 1 391 . 1 1 225 225 THR H H 1 7.236 0.01 . 1 . . . . 541 T H . 19992 1 392 . 1 1 225 225 THR N N 15 106.800 0.30 . 1 . . . . 541 T N . 19992 1 393 . 1 1 226 226 GLU H H 1 7.956 0.01 . 1 . . . . 542 E H . 19992 1 394 . 1 1 226 226 GLU N N 15 119.549 0.30 . 1 . . . . 542 E N . 19992 1 395 . 1 1 227 227 THR H H 1 6.704 0.01 . 1 . . . . 543 T H . 19992 1 396 . 1 1 227 227 THR N N 15 109.612 0.30 . 1 . . . . 543 T N . 19992 1 397 . 1 1 228 228 TRP H H 1 8.942 0.01 . 1 . . . . 544 W H . 19992 1 398 . 1 1 228 228 TRP N N 15 125.361 0.30 . 1 . . . . 544 W N . 19992 1 399 . 1 1 229 229 THR H H 1 9.143 0.01 . 1 . . . . 545 T H . 19992 1 400 . 1 1 229 229 THR N N 15 117.736 0.30 . 1 . . . . 545 T N . 19992 1 401 . 1 1 230 230 PHE H H 1 8.731 0.01 . 1 . . . . 546 F H . 19992 1 402 . 1 1 230 230 PHE N N 15 122.299 0.30 . 1 . . . . 546 F N . 19992 1 403 . 1 1 231 231 VAL H H 1 8.365 0.01 . 1 . . . . 547 V H . 19992 1 404 . 1 1 231 231 VAL N N 15 116.747 0.30 . 1 . . . . 547 V N . 19992 1 405 . 1 1 232 232 ALA H H 1 9.489 0.01 . 1 . . . . 548 A H . 19992 1 406 . 1 1 232 232 ALA N N 15 129.361 0.30 . 1 . . . . 548 A N . 19992 1 407 . 1 1 235 235 LYS H H 1 11.317 0.01 . 1 . . . . 551 K H . 19992 1 408 . 1 1 235 235 LYS N N 15 124.183 0.30 . 1 . . . . 551 K N . 19992 1 409 . 1 1 236 236 HIS H H 1 8.089 0.01 . 1 . . . . 552 H H . 19992 1 410 . 1 1 236 236 HIS N N 15 116.924 0.30 . 1 . . . . 552 H N . 19992 1 411 . 1 1 237 237 ARG H H 1 8.183 0.01 . 1 . . . . 553 R H . 19992 1 412 . 1 1 237 237 ARG N N 15 121.549 0.30 . 1 . . . . 553 R N . 19992 1 413 . 1 1 238 238 ARG H H 1 7.632 0.01 . 1 . . . . 554 R H . 19992 1 414 . 1 1 238 238 ARG N N 15 112.466 0.30 . 1 . . . . 554 R N . 19992 1 415 . 1 1 239 239 SER H H 1 8.777 0.01 . 1 . . . . 555 S H . 19992 1 416 . 1 1 239 239 SER N N 15 114.362 0.30 . 1 . . . . 555 S N . 19992 1 417 . 1 1 240 240 ALA H H 1 9.771 0.01 . 1 . . . . 556 A H . 19992 1 418 . 1 1 240 240 ALA N N 15 122.112 0.30 . 1 . . . . 556 A N . 19992 1 419 . 1 1 241 241 LEU H H 1 7.088 0.01 . 1 . . . . 557 L H . 19992 1 420 . 1 1 241 241 LEU N N 15 113.799 0.30 . 1 . . . . 557 L N . 19992 1 421 . 1 1 242 242 GLY H H 1 8.809 0.01 . 1 . . . . 558 G H . 19992 1 422 . 1 1 242 242 GLY N N 15 109.050 0.30 . 1 . . . . 558 G N . 19992 1 423 . 1 1 243 243 ILE H H 1 8.801 0.01 . 1 . . . . 559 I H . 19992 1 424 . 1 1 243 243 ILE N N 15 124.736 0.30 . 1 . . . . 559 I N . 19992 1 425 . 1 1 244 244 THR H H 1 9.497 0.01 . 1 . . . . 560 T H . 19992 1 426 . 1 1 244 244 THR N N 15 129.644 0.30 . 1 . . . . 560 T N . 19992 1 427 . 1 1 245 245 VAL H H 1 8.105 0.01 . 1 . . . . 561 V H . 19992 1 428 . 1 1 245 245 VAL N N 15 122.112 0.30 . 1 . . . . 561 V N . 19992 1 429 . 1 1 246 246 HIS H H 1 8.079 0.01 . 1 . . . . 562 H H . 19992 1 430 . 1 1 246 246 HIS N N 15 124.143 0.30 . 1 . . . . 562 H N . 19992 1 431 . 1 1 247 247 GLN H H 1 8.887 0.01 . 1 . . . . 563 Q H . 19992 1 432 . 1 1 247 247 GLN N N 15 126.986 0.30 . 1 . . . . 563 Q N . 19992 1 433 . 1 1 248 248 GLY H H 1 8.355 0.01 . 1 . . . . 564 G H . 19992 1 434 . 1 1 248 248 GLY N N 15 103.925 0.30 . 1 . . . . 564 G N . 19992 1 435 . 1 1 249 249 ARG H H 1 7.604 0.01 . 1 . . . . 565 R H . 19992 1 436 . 1 1 249 249 ARG N N 15 117.112 0.30 . 1 . . . . 565 R N . 19992 1 437 . 1 1 254 254 GLY H H 1 7.369 0.01 . 1 . . . . 570 G H . 19992 1 438 . 1 1 254 254 GLY N N 15 107.987 0.30 . 1 . . . . 570 G N . 19992 1 439 . 1 1 255 255 GLY H H 1 8.871 0.01 . 1 . . . . 571 G H . 19992 1 440 . 1 1 255 255 GLY N N 15 106.800 0.30 . 1 . . . . 571 G N . 19992 1 441 . 1 1 256 256 TYR H H 1 9.004 0.01 . 1 . . . . 572 Y H . 19992 1 442 . 1 1 256 256 TYR N N 15 121.174 0.30 . 1 . . . . 572 Y N . 19992 1 443 . 1 1 257 257 ASP H H 1 7.698 0.01 . 1 . . . . 573 D H . 19992 1 444 . 1 1 257 257 ASP N N 15 124.674 0.30 . 1 . . . . 573 D N . 19992 1 445 . 1 1 259 259 HIS H H 1 8.159 0.01 . 1 . . . . 575 H H . 19992 1 446 . 1 1 259 259 HIS N N 15 118.299 0.30 . 1 . . . . 575 H N . 19992 1 447 . 1 1 260 260 THR H H 1 9.442 0.01 . 1 . . . . 576 T H . 19992 1 448 . 1 1 260 260 THR N N 15 118.549 0.30 . 1 . . . . 576 T N . 19992 1 449 . 1 1 261 261 PHE H H 1 8.230 0.01 . 1 . . . . 577 F H . 19992 1 450 . 1 1 261 261 PHE N N 15 122.549 0.30 . 1 . . . . 577 F N . 19992 1 451 . 1 1 262 262 LEU H H 1 8.888 0.01 . 1 . . . . 578 L H . 19992 1 452 . 1 1 262 262 LEU N N 15 125.338 0.30 . 1 . . . . 578 L N . 19992 1 453 . 1 1 263 263 ASP H H 1 8.042 0.01 . 1 . . . . 579 D H . 19992 1 454 . 1 1 263 263 ASP N N 15 115.862 0.30 . 1 . . . . 579 D N . 19992 1 455 . 1 1 264 264 SER H H 1 6.822 0.01 . 1 . . . . 580 S H . 19992 1 456 . 1 1 264 264 SER N N 15 114.487 0.30 . 1 . . . . 580 S N . 19992 1 457 . 1 1 265 265 VAL H H 1 7.972 0.01 . 1 . . . . 581 V H . 19992 1 458 . 1 1 265 265 VAL N N 15 130.611 0.30 . 1 . . . . 581 V N . 19992 1 459 . 1 1 271 271 ASP H H 1 8.050 0.01 . 1 . . . . 587 D H . 19992 1 460 . 1 1 271 271 ASP N N 15 119.612 0.30 . 1 . . . . 587 D N . 19992 1 461 . 1 1 272 272 THR H H 1 6.704 0.01 . 1 . . . . 588 T H . 19992 1 462 . 1 1 272 272 THR N N 15 105.487 0.30 . 1 . . . . 588 T N . 19992 1 463 . 1 1 273 273 ASP H H 1 7.862 0.01 . 1 . . . . 589 D H . 19992 1 464 . 1 1 273 273 ASP N N 15 124.111 0.30 . 1 . . . . 589 D N . 19992 1 465 . 1 1 274 274 THR H H 1 6.556 0.01 . 1 . . . . 590 T H . 19992 1 466 . 1 1 274 274 THR N N 15 106.175 0.30 . 1 . . . . 590 T N . 19992 1 467 . 1 1 275 275 TRP H H 1 8.793 0.01 . 1 . . . . 591 W H . 19992 1 468 . 1 1 275 275 TRP N N 15 124.924 0.30 . 1 . . . . 591 W N . 19992 1 469 . 1 1 276 276 SER H H 1 9.122 0.01 . 1 . . . . 592 S H . 19992 1 470 . 1 1 276 276 SER N N 15 116.049 0.30 . 1 . . . . 592 S N . 19992 1 471 . 1 1 277 277 GLU H H 1 9.028 0.01 . 1 . . . . 593 E H . 19992 1 472 . 1 1 277 277 GLU N N 15 125.236 0.30 . 1 . . . . 593 E N . 19992 1 473 . 1 1 278 278 VAL H H 1 8.185 0.01 . 1 . . . . 594 V H . 19992 1 474 . 1 1 278 278 VAL N N 15 119.425 0.30 . 1 . . . . 594 V N . 19992 1 475 . 1 1 279 279 THR H H 1 7.588 0.01 . 1 . . . . 595 T H . 19992 1 476 . 1 1 279 279 THR N N 15 113.924 0.30 . 1 . . . . 595 T N . 19992 1 477 . 1 1 280 280 ARG H H 1 8.269 0.01 . 1 . . . . 596 R H . 19992 1 478 . 1 1 280 280 ARG N N 15 120.174 0.30 . 1 . . . . 596 R N . 19992 1 479 . 1 1 281 281 MET H H 1 9.169 0.01 . 1 . . . . 597 M H . 19992 1 480 . 1 1 281 281 MET N N 15 119.424 0.30 . 1 . . . . 597 M N . 19992 1 481 . 1 1 282 282 THR H H 1 8.511 0.01 . 1 . . . . 598 T H . 19992 1 482 . 1 1 282 282 THR N N 15 111.987 0.30 . 1 . . . . 598 T N . 19992 1 483 . 1 1 283 283 SER H H 1 6.516 0.01 . 1 . . . . 599 S H . 19992 1 484 . 1 1 283 283 SER N N 15 108.925 0.30 . 1 . . . . 599 S N . 19992 1 485 . 1 1 284 284 GLY H H 1 8.441 0.01 . 1 . . . . 600 G H . 19992 1 486 . 1 1 284 284 GLY N N 15 109.925 0.30 . 1 . . . . 600 G N . 19992 1 487 . 1 1 285 285 ARG H H 1 7.721 0.01 . 1 . . . . 601 R H . 19992 1 488 . 1 1 285 285 ARG N N 15 114.299 0.30 . 1 . . . . 601 R N . 19992 1 489 . 1 1 286 286 SER H H 1 9.098 0.01 . 1 . . . . 602 S H . 19992 1 490 . 1 1 286 286 SER N N 15 114.299 0.30 . 1 . . . . 602 S N . 19992 1 491 . 1 1 287 287 GLY H H 1 9.677 0.01 . 1 . . . . 603 G H . 19992 1 492 . 1 1 287 287 GLY N N 15 106.737 0.30 . 1 . . . . 603 G N . 19992 1 493 . 1 1 288 288 VAL H H 1 6.626 0.01 . 1 . . . . 604 V H . 19992 1 494 . 1 1 288 288 VAL N N 15 108.362 0.30 . 1 . . . . 604 V N . 19992 1 495 . 1 1 289 289 GLY H H 1 8.871 0.01 . 1 . . . . 605 G H . 19992 1 496 . 1 1 289 289 GLY N N 15 108.675 0.30 . 1 . . . . 605 G N . 19992 1 497 . 1 1 290 290 VAL H H 1 8.895 0.01 . 1 . . . . 606 V H . 19992 1 498 . 1 1 290 290 VAL N N 15 122.487 0.30 . 1 . . . . 606 V N . 19992 1 499 . 1 1 291 291 ALA H H 1 8.527 0.01 . 1 . . . . 607 A H . 19992 1 500 . 1 1 291 291 ALA N N 15 123.799 0.30 . 1 . . . . 607 A N . 19992 1 501 . 1 1 292 292 VAL H H 1 8.156 0.01 . 1 . . . . 608 V H . 19992 1 502 . 1 1 292 292 VAL N N 15 119.332 0.30 . 1 . . . . 608 V N . 19992 1 503 . 1 1 293 293 THR H H 1 8.339 0.01 . 1 . . . . 609 T H . 19992 1 504 . 1 1 293 293 THR N N 15 124.299 0.30 . 1 . . . . 609 T N . 19992 1 stop_ save_