data_15533 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15533 _Entry.Title ; Structure of the Wilms' Tumor Suppressor Protein Zinc Finger Domain Bound to DNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-10-18 _Entry.Accession_date 2007-10-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.96 _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 Raphael Stoll . . . 15533 2 Brian Lee . M. . 15533 3 Erik Debler . W. . 15533 4 John Laity . H. . 15533 5 Ian Wilson . A. . 15533 6 Helen Dyson . Jane . 15533 7 Peter Wright . E. . 15533 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15533 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA binding' . 15533 NMR . 15533 'nucleic acid recognition' . 15533 'residual dipolar coupling' . 15533 X-ray . 15533 'zinc finger' . 15533 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15533 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 115 15533 '1H chemical shifts' 121 15533 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 3 . . 2010-07-19 2007-10-13 update BMRB 'update DNA residue label to two-letter code' 15533 2 . . 2010-05-26 2007-10-18 update BMRB 'update entity name' 15533 1 . . 2008-02-14 2007-10-18 original author 'original release' 15533 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15532 wt1-17mer 15533 PDB 2JPA 'BMRB Entry Tracking System' 15533 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15533 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17716689 _Citation.Full_citation . _Citation.Title 'Structure of the Wilms Tumor Suppressor Protein Zinc Finger Domain Bound to DNA' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 372 _Citation.Journal_issue 5 _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 1227 _Citation.Page_last 1245 _Citation.Year 2007 _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 Raphael Stoll . . . 15533 1 2 Brian Lee . M. . 15533 1 3 Erik Debler . W. . 15533 1 4 John Laity . H. . 15533 1 5 Ian Wilson . A. . 15533 1 6 Helen Dyson . Jane . 15533 1 7 Peter Wright . E. . 15533 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15533 _Assembly.ID 1 _Assembly.Name wt1-zf14-14mer _Assembly.BMRB_code . _Assembly.Number_of_components 7 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 wt1-zf14 1 $entity_1 A . yes native no no . . . 15533 1 2 zinc1 2 $ZN B . no native no no . . . 15533 1 3 zinc2 2 $ZN C . no native no no . . . 15533 1 4 zinc3 2 $ZN D . no native no no . . . 15533 1 5 zinc4 2 $ZN E . no native no no . . . 15533 1 6 strand1 3 $wt1-14mer_1 F . no native no no . . . 15533 1 7 strand2 4 $wt1-14mer_2 G . no native no no . . . 15533 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 wt1-zf14 1 CYS 9 9 SG . 2 zinc1 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 2 coordination single . 1 wt1-zf14 1 CYS 14 14 SG . 2 zinc1 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 3 coordination single . 1 wt1-zf14 1 HIS 27 27 NE2 . 2 zinc1 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 4 coordination single . 1 wt1-zf14 1 HIS 31 31 NE2 . 2 zinc1 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 5 coordination single . 1 wt1-zf14 1 CYS 39 39 SG . 3 zinc2 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 6 coordination single . 1 wt1-zf14 1 CYS 44 44 SG . 3 zinc2 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 7 coordination single . 1 wt1-zf14 1 HIS 57 57 NE2 . 3 zinc2 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 8 coordination single . 1 wt1-zf14 1 HIS 61 61 NE2 . 3 zinc2 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 9 coordination single . 1 wt1-zf14 1 CYS 69 69 SG . 4 zinc3 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 10 coordination single . 1 wt1-zf14 1 CYS 72 72 SG . 4 zinc3 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 11 coordination single . 1 wt1-zf14 1 HIS 85 85 NE2 . 4 zinc3 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 12 coordination single . 1 wt1-zf14 1 HIS 89 89 NE2 . 4 zinc3 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 13 coordination single . 1 wt1-zf14 1 CYS 97 97 SG . 5 zinc4 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 14 coordination single . 1 wt1-zf14 1 CYS 102 102 SG . 5 zinc4 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 15 coordination single . 1 wt1-zf14 1 HIS 115 115 NE2 . 5 zinc4 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 16 coordination single . 1 wt1-zf14 1 HIS 119 119 NE2 . 5 zinc4 2 ZN 1 1 ZN . . . . . . . . . . 15533 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 15533 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name wt1-zf14 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ASEKRPFMCAYPGCNKRYFK LSHLQMHSRKHTGEKPYQCD FKDCERRFSRSDQLKRHQRR HTGVKPFQCKTCQRKFSRSD HLKTHTRTHTGEKPFSCRWP SCQKKFARSDELVRHHNMH ; _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 119 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14494.849 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 BMRB 15532 . wt1-17mer . . . . . 100.00 119 100.00 100.00 3.27e-80 . . . . 15533 1 2 no BMRB 4707 . WT1 . . . . . 100.00 119 100.00 100.00 3.27e-80 . . . . 15533 1 3 no BMRB 4708 . WT1 . . . . . 100.00 119 100.00 100.00 3.27e-80 . . . . 15533 1 4 no BMRB 4709 . WT1 . . . . . 102.52 122 97.54 97.54 2.16e-78 . . . . 15533 1 5 no BMRB 4710 . WT1 . . . . . 102.52 122 97.54 97.54 2.16e-78 . . . . 15533 1 6 no PDB 2JP9 . "Structure Of The Wilms Tumor Suppressor Protein Zinc Finger Domain Bound To Dna" . . . . . 100.00 119 100.00 100.00 3.27e-80 . . . . 15533 1 7 no PDB 2JPA . "Structure Of The Wilms Tumor Suppressor Protein Zinc Finger Domain Bound To Dna" . . . . . 100.00 119 100.00 100.00 3.27e-80 . . . . 15533 1 8 no PDB 2PRT . "Structure Of The Wilms Tumor Suppressor Protein Zinc Finger Domain Bound To Dna" . . . . . 100.00 119 100.00 100.00 3.27e-80 . . . . 15533 1 9 no DBJ BAA11522 . "WT1 [Xenopus laevis]" . . . . . 100.00 407 99.16 100.00 1.03e-78 . . . . 15533 1 10 no DBJ BAA28147 . "unnamed protein product [Sus scrofa]" . . . . . 101.68 449 97.52 97.52 9.13e-77 . . . . 15533 1 11 no DBJ BAA94793 . "WT1(-KTS) [Gallus gallus]" . . . . . 99.16 414 99.15 100.00 4.62e-78 . . . . 15533 1 12 no DBJ BAF84425 . "unnamed protein product [Homo sapiens]" . . . . . 99.16 446 100.00 100.00 8.77e-79 . . . . 15533 1 13 no EMBL CAA35956 . "Krueppel-like zinc-finger protein [Homo sapiens]" . . . . . 101.68 575 97.52 97.52 4.61e-76 . . . . 15533 1 14 no EMBL CAA43819 . "unnamed protein product [Homo sapiens]" . . . . . 99.16 446 99.15 99.15 3.47e-78 . . . . 15533 1 15 no EMBL CDG23662 . "Wt1 protein [Capreolus capreolus]" . . . . . 101.68 450 97.52 97.52 1.09e-76 . . . . 15533 1 16 no GB AAA36810 . "Wilms' tumor protein, partial [Homo sapiens]" . . . . . 100.00 345 98.32 98.32 9.41e-78 . . . . 15533 1 17 no GB AAA61299 . "Wilms' tumor assocated protein [Homo sapiens]" . . . . . 101.68 449 97.52 97.52 1.06e-76 . . . . 15533 1 18 no GB AAB33443 . "WT1 [Homo sapiens]" . . . . . 100.00 168 98.32 98.32 9.50e-79 . . . . 15533 1 19 no GB AAB53152 . "WT1 [Xenopus laevis]" . . . . . 100.00 409 98.32 100.00 1.35e-78 . . . . 15533 1 20 no GB AAH32861 . "WT1 protein [Homo sapiens]" . . . . . 100.00 302 99.16 99.16 1.28e-79 . . . . 15533 1 21 no PRF 1604420A . "Zn finger protein" . . . . . 101.68 575 97.52 97.52 4.61e-76 . . . . 15533 1 22 no REF NP_000369 . "Wilms tumor protein isoform A [Homo sapiens]" . . . . . 99.16 497 100.00 100.00 1.81e-78 . . . . 15533 1 23 no REF NP_001001264 . "Wilms tumor protein homolog [Sus scrofa]" . . . . . 101.68 449 97.52 97.52 9.13e-77 . . . . 15533 1 24 no REF NP_001079057 . "Wilms tumor protein homolog A [Xenopus laevis]" . . . . . 100.00 409 98.32 100.00 1.35e-78 . . . . 15533 1 25 no REF NP_001079336 . "Wilms tumor protein homolog B [Xenopus laevis]" . . . . . 100.00 407 99.16 100.00 1.03e-78 . . . . 15533 1 26 no REF NP_001135625 . "Wilms tumor protein homolog [Xenopus (Silurana) tropicalis]" . . . . . 100.00 413 98.32 100.00 1.50e-78 . . . . 15533 1 27 no SP B5DE03 . "RecName: Full=Wilms tumor protein homolog" . . . . . 100.00 413 98.32 100.00 1.50e-78 . . . . 15533 1 28 no SP O62651 . "RecName: Full=Wilms tumor protein homolog" . . . . . 101.68 449 97.52 97.52 9.13e-77 . . . . 15533 1 29 no SP P19544 . "RecName: Full=Wilms tumor protein; AltName: Full=WT33" . . . . . 101.68 449 97.52 97.52 1.06e-76 . . . . 15533 1 30 no SP P79958 . "RecName: Full=Wilms tumor protein homolog B; Short=XWT1b; Short=XeWT1" . . . . . 100.00 407 99.16 100.00 1.03e-78 . . . . 15533 1 31 no TPG DAA21902 . "TPA: Wilms tumor 1-like [Bos taurus]" . . . . . 99.16 877 100.00 100.00 3.87e-76 . . . . 15533 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 ALA . 15533 1 2 318 SER . 15533 1 3 319 GLU . 15533 1 4 320 LYS . 15533 1 5 321 ARG . 15533 1 6 322 PRO . 15533 1 7 323 PHE . 15533 1 8 324 MET . 15533 1 9 325 CYS . 15533 1 10 326 ALA . 15533 1 11 327 TYR . 15533 1 12 328 PRO . 15533 1 13 329 GLY . 15533 1 14 330 CYS . 15533 1 15 331 ASN . 15533 1 16 332 LYS . 15533 1 17 333 ARG . 15533 1 18 334 TYR . 15533 1 19 335 PHE . 15533 1 20 336 LYS . 15533 1 21 337 LEU . 15533 1 22 338 SER . 15533 1 23 339 HIS . 15533 1 24 340 LEU . 15533 1 25 341 GLN . 15533 1 26 342 MET . 15533 1 27 343 HIS . 15533 1 28 344 SER . 15533 1 29 345 ARG . 15533 1 30 346 LYS . 15533 1 31 347 HIS . 15533 1 32 348 THR . 15533 1 33 349 GLY . 15533 1 34 350 GLU . 15533 1 35 351 LYS . 15533 1 36 352 PRO . 15533 1 37 353 TYR . 15533 1 38 354 GLN . 15533 1 39 355 CYS . 15533 1 40 356 ASP . 15533 1 41 357 PHE . 15533 1 42 358 LYS . 15533 1 43 359 ASP . 15533 1 44 360 CYS . 15533 1 45 361 GLU . 15533 1 46 362 ARG . 15533 1 47 363 ARG . 15533 1 48 364 PHE . 15533 1 49 365 SER . 15533 1 50 366 ARG . 15533 1 51 367 SER . 15533 1 52 368 ASP . 15533 1 53 369 GLN . 15533 1 54 370 LEU . 15533 1 55 371 LYS . 15533 1 56 372 ARG . 15533 1 57 373 HIS . 15533 1 58 374 GLN . 15533 1 59 375 ARG . 15533 1 60 376 ARG . 15533 1 61 377 HIS . 15533 1 62 378 THR . 15533 1 63 379 GLY . 15533 1 64 380 VAL . 15533 1 65 381 LYS . 15533 1 66 382 PRO . 15533 1 67 383 PHE . 15533 1 68 384 GLN . 15533 1 69 385 CYS . 15533 1 70 386 LYS . 15533 1 71 387 THR . 15533 1 72 388 CYS . 15533 1 73 389 GLN . 15533 1 74 390 ARG . 15533 1 75 391 LYS . 15533 1 76 392 PHE . 15533 1 77 393 SER . 15533 1 78 394 ARG . 15533 1 79 395 SER . 15533 1 80 396 ASP . 15533 1 81 397 HIS . 15533 1 82 398 LEU . 15533 1 83 399 LYS . 15533 1 84 400 THR . 15533 1 85 401 HIS . 15533 1 86 402 THR . 15533 1 87 403 ARG . 15533 1 88 404 THR . 15533 1 89 405 HIS . 15533 1 90 406 THR . 15533 1 91 407 GLY . 15533 1 92 408 GLU . 15533 1 93 409 LYS . 15533 1 94 410 PRO . 15533 1 95 411 PHE . 15533 1 96 412 SER . 15533 1 97 413 CYS . 15533 1 98 414 ARG . 15533 1 99 415 TRP . 15533 1 100 416 PRO . 15533 1 101 417 SER . 15533 1 102 418 CYS . 15533 1 103 419 GLN . 15533 1 104 420 LYS . 15533 1 105 421 LYS . 15533 1 106 422 PHE . 15533 1 107 423 ALA . 15533 1 108 424 ARG . 15533 1 109 425 SER . 15533 1 110 426 ASP . 15533 1 111 427 GLU . 15533 1 112 428 LEU . 15533 1 113 429 VAL . 15533 1 114 430 ARG . 15533 1 115 431 HIS . 15533 1 116 432 HIS . 15533 1 117 433 ASN . 15533 1 118 434 MET . 15533 1 119 435 HIS . 15533 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 . ALA 1 1 15533 1 . SER 2 2 15533 1 . GLU 3 3 15533 1 . LYS 4 4 15533 1 . ARG 5 5 15533 1 . PRO 6 6 15533 1 . PHE 7 7 15533 1 . MET 8 8 15533 1 . CYS 9 9 15533 1 . ALA 10 10 15533 1 . TYR 11 11 15533 1 . PRO 12 12 15533 1 . GLY 13 13 15533 1 . CYS 14 14 15533 1 . ASN 15 15 15533 1 . LYS 16 16 15533 1 . ARG 17 17 15533 1 . TYR 18 18 15533 1 . PHE 19 19 15533 1 . LYS 20 20 15533 1 . LEU 21 21 15533 1 . SER 22 22 15533 1 . HIS 23 23 15533 1 . LEU 24 24 15533 1 . GLN 25 25 15533 1 . MET 26 26 15533 1 . HIS 27 27 15533 1 . SER 28 28 15533 1 . ARG 29 29 15533 1 . LYS 30 30 15533 1 . HIS 31 31 15533 1 . THR 32 32 15533 1 . GLY 33 33 15533 1 . GLU 34 34 15533 1 . LYS 35 35 15533 1 . PRO 36 36 15533 1 . TYR 37 37 15533 1 . GLN 38 38 15533 1 . CYS 39 39 15533 1 . ASP 40 40 15533 1 . PHE 41 41 15533 1 . LYS 42 42 15533 1 . ASP 43 43 15533 1 . CYS 44 44 15533 1 . GLU 45 45 15533 1 . ARG 46 46 15533 1 . ARG 47 47 15533 1 . PHE 48 48 15533 1 . SER 49 49 15533 1 . ARG 50 50 15533 1 . SER 51 51 15533 1 . ASP 52 52 15533 1 . GLN 53 53 15533 1 . LEU 54 54 15533 1 . LYS 55 55 15533 1 . ARG 56 56 15533 1 . HIS 57 57 15533 1 . GLN 58 58 15533 1 . ARG 59 59 15533 1 . ARG 60 60 15533 1 . HIS 61 61 15533 1 . THR 62 62 15533 1 . GLY 63 63 15533 1 . VAL 64 64 15533 1 . LYS 65 65 15533 1 . PRO 66 66 15533 1 . PHE 67 67 15533 1 . GLN 68 68 15533 1 . CYS 69 69 15533 1 . LYS 70 70 15533 1 . THR 71 71 15533 1 . CYS 72 72 15533 1 . GLN 73 73 15533 1 . ARG 74 74 15533 1 . LYS 75 75 15533 1 . PHE 76 76 15533 1 . SER 77 77 15533 1 . ARG 78 78 15533 1 . SER 79 79 15533 1 . ASP 80 80 15533 1 . HIS 81 81 15533 1 . LEU 82 82 15533 1 . LYS 83 83 15533 1 . THR 84 84 15533 1 . HIS 85 85 15533 1 . THR 86 86 15533 1 . ARG 87 87 15533 1 . THR 88 88 15533 1 . HIS 89 89 15533 1 . THR 90 90 15533 1 . GLY 91 91 15533 1 . GLU 92 92 15533 1 . LYS 93 93 15533 1 . PRO 94 94 15533 1 . PHE 95 95 15533 1 . SER 96 96 15533 1 . CYS 97 97 15533 1 . ARG 98 98 15533 1 . TRP 99 99 15533 1 . PRO 100 100 15533 1 . SER 101 101 15533 1 . CYS 102 102 15533 1 . GLN 103 103 15533 1 . LYS 104 104 15533 1 . LYS 105 105 15533 1 . PHE 106 106 15533 1 . ALA 107 107 15533 1 . ARG 108 108 15533 1 . SER 109 109 15533 1 . ASP 110 110 15533 1 . GLU 111 111 15533 1 . LEU 112 112 15533 1 . VAL 113 113 15533 1 . ARG 114 114 15533 1 . HIS 115 115 15533 1 . HIS 116 116 15533 1 . ASN 117 117 15533 1 . MET 118 118 15533 1 . HIS 119 119 15533 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 15533 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 15533 2 stop_ save_ save_wt1-14mer_1 _Entity.Sf_category entity _Entity.Sf_framecode wt1-14mer_1 _Entity.Entry_ID 15533 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name wt1-14mer_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID F _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGCGGGGGCGTCTG _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 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _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 . 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 . DC . 15533 3 2 . DG . 15533 3 3 . DC . 15533 3 4 . DG . 15533 3 5 . DG . 15533 3 6 . DG . 15533 3 7 . DG . 15533 3 8 . DG . 15533 3 9 . DC . 15533 3 10 . DG . 15533 3 11 . DT . 15533 3 12 . DC . 15533 3 13 . DT . 15533 3 14 . DG . 15533 3 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 . DC 1 1 15533 3 . DG 2 2 15533 3 . DC 3 3 15533 3 . DG 4 4 15533 3 . DG 5 5 15533 3 . DG 6 6 15533 3 . DG 7 7 15533 3 . DG 8 8 15533 3 . DC 9 9 15533 3 . DG 10 10 15533 3 . DT 11 11 15533 3 . DC 12 12 15533 3 . DT 13 13 15533 3 . DG 14 14 15533 3 stop_ save_ save_wt1-14mer_2 _Entity.Sf_category entity _Entity.Sf_framecode wt1-14mer_2 _Entity.Entry_ID 15533 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name wt1-14mer_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID G _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CAGACGCCCCCGCG _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 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _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 . 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 . DC . 15533 4 2 . DA . 15533 4 3 . DG . 15533 4 4 . DA . 15533 4 5 . DC . 15533 4 6 . DG . 15533 4 7 . DC . 15533 4 8 . DC . 15533 4 9 . DC . 15533 4 10 . DC . 15533 4 11 . DC . 15533 4 12 . DG . 15533 4 13 . DC . 15533 4 14 . DG . 15533 4 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 . DC 1 1 15533 4 . DA 2 2 15533 4 . DG 3 3 15533 4 . DA 4 4 15533 4 . DC 5 5 15533 4 . DG 6 6 15533 4 . DC 7 7 15533 4 . DC 8 8 15533 4 . DC 9 9 15533 4 . DC 10 10 15533 4 . DC 11 11 15533 4 . DG 12 12 15533 4 . DC 13 13 15533 4 . DG 14 14 15533 4 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 15533 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15533 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 15533 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21d . . . . . . 15533 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 15533 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 21 03:50:37 2007 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Zn/q+2 INCHI InChi 1 15533 ZN [Zn++] SMILES_CANONICAL CACTVS 2.87 15533 ZN [Zn+2] SMILES OpenEye/OEToolkits 1.4.2 15533 ZN [Zn+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15533 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'zinc(+2) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15533 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . N . 2 . . . . no no . . . . . . . . . . . . . . . 15533 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15533 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 wt1-14mer '[U-100% 13C; U-100% 15N]' 1 $assembly . . . . 0.6 . . mM . . . . 15533 1 2 Tris/HCl . . . . . . . 10 . . mM . . . . 15533 1 3 KCl . . . . . . . 20 . . mM . . . . 15533 1 4 ZnSO4 . . . . . . . 5 . . uM . . . . 15533 1 5 NaN3 . . . . . . . 2 . . mM . . . . 15533 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 15533 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 15533 1 pH 6.7 . pH 15533 1 pressure 1 . atm 15533 1 temperature 310 . K 15533 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 15533 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll' . . 15533 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15533 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 15533 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15533 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 15533 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 15533 _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 DRX . 600 . . . 15533 1 2 spectrometer_2 Bruker DRX . 800 . . . 15533 1 3 spectrometer_3 Bruker Avance . 900 . . . 15533 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 15533 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15533 1 2 IPAP no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15533 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 15533 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15533 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15533 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15533 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 15533 _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 IPAP . . . 15533 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 3 3 GLU H H 1 8.560 0.03 . 1 . . . . 319 GLU HN . 15533 1 2 . 1 1 3 3 GLU N N 15 123.221 0.1 . 1 . . . . 319 GLU N . 15533 1 3 . 1 1 4 4 LYS H H 1 8.381 0.03 . 1 . . . . 320 LYS HN . 15533 1 4 . 1 1 4 4 LYS N N 15 123.023 0.1 . 1 . . . . 320 LYS N . 15533 1 5 . 1 1 5 5 ARG H H 1 8.261 0.03 . 1 . . . . 321 ARG HN . 15533 1 6 . 1 1 5 5 ARG N N 15 121.339 0.1 . 1 . . . . 321 ARG N . 15533 1 7 . 1 1 7 7 PHE H H 1 7.874 0.03 . 1 . . . . 323 PHE HN . 15533 1 8 . 1 1 7 7 PHE N N 15 117.224 0.1 . 1 . . . . 323 PHE N . 15533 1 9 . 1 1 8 8 MET H H 1 8.659 0.03 . 1 . . . . 324 MET HN . 15533 1 10 . 1 1 8 8 MET N N 15 124.312 0.1 . 1 . . . . 324 MET N . 15533 1 11 . 1 1 9 9 CYS H H 1 8.723 0.03 . 1 . . . . 325 CYS HN . 15533 1 12 . 1 1 9 9 CYS N N 15 127.319 0.1 . 1 . . . . 325 CYS N . 15533 1 13 . 1 1 10 10 ALA H H 1 8.796 0.03 . 1 . . . . 326 ALA HN . 15533 1 14 . 1 1 10 10 ALA N N 15 131.653 0.1 . 1 . . . . 326 ALA N . 15533 1 15 . 1 1 11 11 TYR H H 1 9.099 0.03 . 1 . . . . 327 TYR HN . 15533 1 16 . 1 1 11 11 TYR N N 15 127.979 0.1 . 1 . . . . 327 TYR N . 15533 1 17 . 1 1 13 13 GLY H H 1 8.776 0.03 . 1 . . . . 329 GLY HN . 15533 1 18 . 1 1 13 13 GLY N N 15 112.473 0.1 . 1 . . . . 329 GLY N . 15533 1 19 . 1 1 14 14 CYS H H 1 8.090 0.03 . 1 . . . . 330 CYS HN . 15533 1 20 . 1 1 14 14 CYS N N 15 123.559 0.1 . 1 . . . . 330 CYS N . 15533 1 21 . 1 1 15 15 ASN H H 1 8.689 0.03 . 1 . . . . 331 ASN HN . 15533 1 22 . 1 1 15 15 ASN HD21 H 1 7.394 0.03 . 2 . . . . 331 ASN HD21 . 15533 1 23 . 1 1 15 15 ASN HD22 H 1 6.875 0.03 . 2 . . . . 331 ASN HD22 . 15533 1 24 . 1 1 15 15 ASN N N 15 115.870 0.1 . 1 . . . . 331 ASN N . 15533 1 25 . 1 1 15 15 ASN ND2 N 15 112.501 0.1 . 1 . . . . 331 ASN ND2 . 15533 1 26 . 1 1 16 16 LYS H H 1 8.050 0.03 . 1 . . . . 332 LYS HN . 15533 1 27 . 1 1 16 16 LYS N N 15 121.236 0.1 . 1 . . . . 332 LYS N . 15533 1 28 . 1 1 17 17 ARG H H 1 7.696 0.03 . 1 . . . . 333 ARG HN . 15533 1 29 . 1 1 17 17 ARG N N 15 117.558 0.1 . 1 . . . . 333 ARG N . 15533 1 30 . 1 1 18 18 TYR H H 1 8.746 0.03 . 1 . . . . 334 TYR HN . 15533 1 31 . 1 1 18 18 TYR N N 15 117.287 0.1 . 1 . . . . 334 TYR N . 15533 1 32 . 1 1 19 19 PHE H H 1 9.943 0.03 . 1 . . . . 335 PHE HN . 15533 1 33 . 1 1 19 19 PHE N N 15 118.923 0.1 . 1 . . . . 335 PHE N . 15533 1 34 . 1 1 20 20 LYS H H 1 7.085 0.03 . 1 . . . . 336 LYS HN . 15533 1 35 . 1 1 20 20 LYS N N 15 114.615 0.1 . 1 . . . . 336 LYS N . 15533 1 36 . 1 1 21 21 LEU H H 1 8.149 0.03 . 1 . . . . 337 LEU HN . 15533 1 37 . 1 1 21 21 LEU N N 15 126.830 0.1 . 1 . . . . 337 LEU N . 15533 1 38 . 1 1 22 22 SER H H 1 8.333 0.03 . 1 . . . . 338 SER HN . 15533 1 39 . 1 1 22 22 SER N N 15 113.071 0.1 . 1 . . . . 338 SER N . 15533 1 40 . 1 1 23 23 HIS H H 1 6.565 0.03 . 1 . . . . 339 HIS HN . 15533 1 41 . 1 1 23 23 HIS N N 15 120.946 0.1 . 1 . . . . 339 HIS N . 15533 1 42 . 1 1 24 24 LEU H H 1 7.089 0.03 . 1 . . . . 340 LEU HN . 15533 1 43 . 1 1 24 24 LEU N N 15 121.458 0.1 . 1 . . . . 340 LEU N . 15533 1 44 . 1 1 25 25 GLN H H 1 8.667 0.03 . 1 . . . . 341 GLN HN . 15533 1 45 . 1 1 25 25 GLN HE21 H 1 7.362 0.03 . 2 . . . . 341 GLN HE21 . 15533 1 46 . 1 1 25 25 GLN HE22 H 1 6.759 0.03 . 2 . . . . 341 GLN HE22 . 15533 1 47 . 1 1 25 25 GLN N N 15 119.360 0.1 . 1 . . . . 341 GLN N . 15533 1 48 . 1 1 25 25 GLN NE2 N 15 111.013 0.1 . 1 . . . . 341 GLN NE2 . 15533 1 49 . 1 1 26 26 MET H H 1 7.770 0.03 . 1 . . . . 342 MET HN . 15533 1 50 . 1 1 26 26 MET N N 15 117.825 0.1 . 1 . . . . 342 MET N . 15533 1 51 . 1 1 27 27 HIS H H 1 7.725 0.03 . 1 . . . . 343 HIS HN . 15533 1 52 . 1 1 27 27 HIS N N 15 120.051 0.1 . 1 . . . . 343 HIS N . 15533 1 53 . 1 1 28 28 SER H H 1 8.711 0.03 . 1 . . . . 344 SER HN . 15533 1 54 . 1 1 28 28 SER N N 15 113.162 0.1 . 1 . . . . 344 SER N . 15533 1 55 . 1 1 29 29 ARG H H 1 7.172 0.03 . 1 . . . . 345 ARG HN . 15533 1 56 . 1 1 29 29 ARG N N 15 119.730 0.1 . 1 . . . . 345 ARG N . 15533 1 57 . 1 1 30 30 LYS H H 1 8.030 0.03 . 1 . . . . 346 LYS HN . 15533 1 58 . 1 1 30 30 LYS N N 15 119.494 0.1 . 1 . . . . 346 LYS N . 15533 1 59 . 1 1 31 31 HIS H H 1 7.068 0.03 . 1 . . . . 347 HIS HN . 15533 1 60 . 1 1 31 31 HIS N N 15 114.254 0.1 . 1 . . . . 347 HIS N . 15533 1 61 . 1 1 32 32 THR H H 1 7.706 0.03 . 1 . . . . 348 THR HN . 15533 1 62 . 1 1 32 32 THR N N 15 108.804 0.1 . 1 . . . . 348 THR N . 15533 1 63 . 1 1 33 33 GLY H H 1 7.836 0.03 . 1 . . . . 349 GLY HN . 15533 1 64 . 1 1 33 33 GLY N N 15 109.313 0.1 . 1 . . . . 349 GLY N . 15533 1 65 . 1 1 34 34 GLU H H 1 7.759 0.03 . 1 . . . . 350 GLU HN . 15533 1 66 . 1 1 34 34 GLU N N 15 120.322 0.1 . 1 . . . . 350 GLU N . 15533 1 67 . 1 1 35 35 LYS H H 1 8.540 0.03 . 1 . . . . 351 LYS HN . 15533 1 68 . 1 1 35 35 LYS N N 15 123.087 0.1 . 1 . . . . 351 LYS N . 15533 1 69 . 1 1 37 37 TYR H H 1 7.713 0.03 . 1 . . . . 353 TYR HN . 15533 1 70 . 1 1 37 37 TYR N N 15 117.106 0.1 . 1 . . . . 353 TYR N . 15533 1 71 . 1 1 38 38 GLN H H 1 8.799 0.03 . 1 . . . . 354 GLN HN . 15533 1 72 . 1 1 38 38 GLN N N 15 124.825 0.1 . 1 . . . . 354 GLN N . 15533 1 73 . 1 1 39 39 CYS H H 1 8.914 0.03 . 1 . . . . 355 CYS HN . 15533 1 74 . 1 1 39 39 CYS N N 15 128.403 0.1 . 1 . . . . 355 CYS N . 15533 1 75 . 1 1 40 40 ASP H H 1 8.501 0.03 . 1 . . . . 356 ASP HN . 15533 1 76 . 1 1 40 40 ASP N N 15 127.074 0.1 . 1 . . . . 356 ASP N . 15533 1 77 . 1 1 41 41 PHE H H 1 8.938 0.03 . 1 . . . . 357 PHE HN . 15533 1 78 . 1 1 41 41 PHE N N 15 126.025 0.1 . 1 . . . . 357 PHE N . 15533 1 79 . 1 1 42 42 LYS H H 1 7.827 0.03 . 1 . . . . 358 LYS HN . 15533 1 80 . 1 1 42 42 LYS N N 15 127.076 0.1 . 1 . . . . 358 LYS N . 15533 1 81 . 1 1 43 43 ASP H H 1 8.745 0.03 . 1 . . . . 359 ASP HN . 15533 1 82 . 1 1 43 43 ASP N N 15 119.716 0.1 . 1 . . . . 359 ASP N . 15533 1 83 . 1 1 44 44 CYS H H 1 8.271 0.03 . 1 . . . . 360 CYS HN . 15533 1 84 . 1 1 44 44 CYS N N 15 122.880 0.1 . 1 . . . . 360 CYS N . 15533 1 85 . 1 1 45 45 GLU H H 1 8.531 0.03 . 1 . . . . 361 GLU HN . 15533 1 86 . 1 1 45 45 GLU N N 15 117.198 0.1 . 1 . . . . 361 GLU N . 15533 1 87 . 1 1 46 46 ARG H H 1 8.263 0.03 . 1 . . . . 362 ARG HN . 15533 1 88 . 1 1 46 46 ARG N N 15 122.245 0.1 . 1 . . . . 362 ARG N . 15533 1 89 . 1 1 47 47 ARG H H 1 7.805 0.03 . 1 . . . . 363 ARG HN . 15533 1 90 . 1 1 47 47 ARG N N 15 118.458 0.1 . 1 . . . . 363 ARG N . 15533 1 91 . 1 1 48 48 PHE H H 1 8.841 0.03 . 1 . . . . 364 PHE HN . 15533 1 92 . 1 1 48 48 PHE N N 15 115.768 0.1 . 1 . . . . 364 PHE N . 15533 1 93 . 1 1 49 49 SER H H 1 9.343 0.03 . 1 . . . . 365 SER HN . 15533 1 94 . 1 1 49 49 SER N N 15 116.221 0.1 . 1 . . . . 365 SER N . 15533 1 95 . 1 1 50 50 ARG H H 1 7.313 0.03 . 1 . . . . 366 ARG HN . 15533 1 96 . 1 1 50 50 ARG N N 15 117.251 0.1 . 1 . . . . 366 ARG N . 15533 1 97 . 1 1 51 51 SER H H 1 8.671 0.03 . 1 . . . . 367 SER HN . 15533 1 98 . 1 1 51 51 SER N N 15 119.900 0.1 . 1 . . . . 367 SER N . 15533 1 99 . 1 1 52 52 ASP H H 1 8.818 0.03 . 1 . . . . 368 ASP HN . 15533 1 100 . 1 1 52 52 ASP N N 15 120.697 0.1 . 1 . . . . 368 ASP N . 15533 1 101 . 1 1 53 53 GLN H H 1 6.976 0.03 . 1 . . . . 369 GLN HN . 15533 1 102 . 1 1 53 53 GLN N N 15 121.480 0.1 . 1 . . . . 369 GLN N . 15533 1 103 . 1 1 54 54 LEU H H 1 6.906 0.03 . 1 . . . . 370 LEU HN . 15533 1 104 . 1 1 54 54 LEU N N 15 120.931 0.1 . 1 . . . . 370 LEU N . 15533 1 105 . 1 1 55 55 LYS H H 1 8.088 0.03 . 1 . . . . 371 LYS HN . 15533 1 106 . 1 1 55 55 LYS N N 15 118.541 0.1 . 1 . . . . 371 LYS N . 15533 1 107 . 1 1 56 56 ARG H H 1 7.834 0.03 . 1 . . . . 372 ARG HN . 15533 1 108 . 1 1 56 56 ARG N N 15 119.384 0.1 . 1 . . . . 372 ARG N . 15533 1 109 . 1 1 57 57 HIS H H 1 7.696 0.03 . 1 . . . . 373 HIS HN . 15533 1 110 . 1 1 57 57 HIS N N 15 119.765 0.1 . 1 . . . . 373 HIS N . 15533 1 111 . 1 1 58 58 GLN H H 1 8.559 0.03 . 1 . . . . 374 GLN HN . 15533 1 112 . 1 1 58 58 GLN HE21 H 1 7.987 0.03 . 2 . . . . 374 GLN HE21 . 15533 1 113 . 1 1 58 58 GLN HE22 H 1 7.341 0.03 . 2 . . . . 374 GLN HE22 . 15533 1 114 . 1 1 58 58 GLN N N 15 115.823 0.1 . 1 . . . . 374 GLN N . 15533 1 115 . 1 1 58 58 GLN NE2 N 15 114.360 0.1 . 1 . . . . 374 GLN NE2 . 15533 1 116 . 1 1 59 59 ARG H H 1 7.339 0.03 . 1 . . . . 375 ARG HN . 15533 1 117 . 1 1 59 59 ARG N N 15 117.172 0.1 . 1 . . . . 375 ARG N . 15533 1 118 . 1 1 60 60 ARG H H 1 8.019 0.03 . 1 . . . . 376 ARG HN . 15533 1 119 . 1 1 60 60 ARG N N 15 120.043 0.1 . 1 . . . . 376 ARG N . 15533 1 120 . 1 1 62 62 THR H H 1 7.913 0.03 . 1 . . . . 378 THR HN . 15533 1 121 . 1 1 62 62 THR N N 15 107.068 0.1 . 1 . . . . 378 THR N . 15533 1 122 . 1 1 63 63 GLY H H 1 7.929 0.03 . 1 . . . . 379 GLY HN . 15533 1 123 . 1 1 63 63 GLY N N 15 109.844 0.1 . 1 . . . . 379 GLY N . 15533 1 124 . 1 1 64 64 VAL H H 1 7.309 0.03 . 1 . . . . 380 VAL HN . 15533 1 125 . 1 1 64 64 VAL N N 15 119.850 0.1 . 1 . . . . 380 VAL N . 15533 1 126 . 1 1 65 65 LYS H H 1 8.270 0.03 . 1 . . . . 381 LYS HN . 15533 1 127 . 1 1 65 65 LYS N N 15 126.820 0.1 . 1 . . . . 381 LYS N . 15533 1 128 . 1 1 67 67 PHE H H 1 7.709 0.03 . 1 . . . . 383 PHE HN . 15533 1 129 . 1 1 67 67 PHE N N 15 115.694 0.1 . 1 . . . . 383 PHE N . 15533 1 130 . 1 1 68 68 GLN H H 1 9.024 0.03 . 1 . . . . 384 GLN HN . 15533 1 131 . 1 1 68 68 GLN HE21 H 1 7.216 0.03 . 2 . . . . 384 GLN HE21 . 15533 1 132 . 1 1 68 68 GLN HE22 H 1 6.487 0.03 . 2 . . . . 384 GLN HE22 . 15533 1 133 . 1 1 68 68 GLN N N 15 124.064 0.1 . 1 . . . . 384 GLN N . 15533 1 134 . 1 1 68 68 GLN NE2 N 15 112.252 0.1 . 1 . . . . 384 GLN NE2 . 15533 1 135 . 1 1 69 69 CYS H H 1 9.220 0.03 . 1 . . . . 385 CYS HN . 15533 1 136 . 1 1 69 69 CYS N N 15 128.386 0.1 . 1 . . . . 385 CYS N . 15533 1 137 . 1 1 70 70 LYS H H 1 9.187 0.03 . 1 . . . . 386 LYS HN . 15533 1 138 . 1 1 70 70 LYS N N 15 130.976 0.1 . 1 . . . . 386 LYS N . 15533 1 139 . 1 1 71 71 THR H H 1 8.863 0.03 . 1 . . . . 387 THR HN . 15533 1 140 . 1 1 71 71 THR N N 15 118.426 0.1 . 1 . . . . 387 THR N . 15533 1 141 . 1 1 72 72 CYS H H 1 8.268 0.03 . 1 . . . . 388 CYS HN . 15533 1 142 . 1 1 72 72 CYS N N 15 119.046 0.1 . 1 . . . . 388 CYS N . 15533 1 143 . 1 1 73 73 GLN H H 1 7.811 0.03 . 1 . . . . 389 GLN HN . 15533 1 144 . 1 1 73 73 GLN HE21 H 1 7.512 0.03 . 2 . . . . 389 GLN HE21 . 15533 1 145 . 1 1 73 73 GLN HE22 H 1 6.807 0.03 . 2 . . . . 389 GLN HE22 . 15533 1 146 . 1 1 73 73 GLN N N 15 115.312 0.1 . 1 . . . . 389 GLN N . 15533 1 147 . 1 1 73 73 GLN NE2 N 15 112.492 0.1 . 1 . . . . 389 GLN NE2 . 15533 1 148 . 1 1 74 74 ARG H H 1 8.372 0.03 . 1 . . . . 390 ARG HN . 15533 1 149 . 1 1 74 74 ARG N N 15 124.513 0.1 . 1 . . . . 390 ARG N . 15533 1 150 . 1 1 75 75 LYS H H 1 8.102 0.03 . 1 . . . . 391 LYS HN . 15533 1 151 . 1 1 75 75 LYS N N 15 122.909 0.1 . 1 . . . . 391 LYS N . 15533 1 152 . 1 1 76 76 PHE H H 1 9.105 0.03 . 1 . . . . 392 PHE HN . 15533 1 153 . 1 1 76 76 PHE N N 15 117.962 0.1 . 1 . . . . 392 PHE N . 15533 1 154 . 1 1 77 77 SER H H 1 9.726 0.03 . 1 . . . . 393 SER HN . 15533 1 155 . 1 1 77 77 SER N N 15 116.975 0.1 . 1 . . . . 393 SER N . 15533 1 156 . 1 1 78 78 ARG H H 1 7.977 0.03 . 1 . . . . 394 ARG HN . 15533 1 157 . 1 1 78 78 ARG N N 15 119.441 0.1 . 1 . . . . 394 ARG N . 15533 1 158 . 1 1 79 79 SER H H 1 8.208 0.03 . 1 . . . . 395 SER HN . 15533 1 159 . 1 1 79 79 SER N N 15 119.824 0.1 . 1 . . . . 395 SER N . 15533 1 160 . 1 1 80 80 ASP H H 1 8.640 0.03 . 1 . . . . 396 ASP HN . 15533 1 161 . 1 1 80 80 ASP N N 15 122.732 0.1 . 1 . . . . 396 ASP N . 15533 1 162 . 1 1 81 81 HIS H H 1 6.920 0.03 . 1 . . . . 397 HIS HN . 15533 1 163 . 1 1 81 81 HIS N N 15 119.478 0.1 . 1 . . . . 397 HIS N . 15533 1 164 . 1 1 82 82 LEU H H 1 7.463 0.03 . 1 . . . . 398 LEU HN . 15533 1 165 . 1 1 82 82 LEU N N 15 120.746 0.1 . 1 . . . . 398 LEU N . 15533 1 166 . 1 1 83 83 LYS H H 1 7.852 0.03 . 1 . . . . 399 LYS HN . 15533 1 167 . 1 1 83 83 LYS N N 15 120.230 0.1 . 1 . . . . 399 LYS N . 15533 1 168 . 1 1 84 84 THR H H 1 7.835 0.03 . 1 . . . . 400 THR HN . 15533 1 169 . 1 1 84 84 THR N N 15 109.481 0.1 . 1 . . . . 400 THR N . 15533 1 170 . 1 1 85 85 HIS H H 1 8.534 0.03 . 1 . . . . 401 HIS HN . 15533 1 171 . 1 1 85 85 HIS N N 15 125.332 0.1 . 1 . . . . 401 HIS N . 15533 1 172 . 1 1 86 86 THR H H 1 8.694 0.03 . 1 . . . . 402 THR HN . 15533 1 173 . 1 1 86 86 THR N N 15 116.390 0.1 . 1 . . . . 402 THR N . 15533 1 174 . 1 1 87 87 ARG H H 1 7.395 0.03 . 1 . . . . 403 ARG HN . 15533 1 175 . 1 1 87 87 ARG N N 15 119.507 0.1 . 1 . . . . 403 ARG N . 15533 1 176 . 1 1 88 88 THR H H 1 8.153 0.03 . 1 . . . . 404 THR HN . 15533 1 177 . 1 1 88 88 THR N N 15 113.225 0.1 . 1 . . . . 404 THR N . 15533 1 178 . 1 1 89 89 HIS H H 1 7.322 0.03 . 1 . . . . 405 HIS HN . 15533 1 179 . 1 1 89 89 HIS N N 15 117.400 0.1 . 1 . . . . 405 HIS N . 15533 1 180 . 1 1 90 90 THR H H 1 7.935 0.03 . 1 . . . . 406 THR HN . 15533 1 181 . 1 1 90 90 THR N N 15 107.747 0.1 . 1 . . . . 406 THR N . 15533 1 182 . 1 1 91 91 GLY H H 1 7.997 0.03 . 1 . . . . 407 GLY HN . 15533 1 183 . 1 1 91 91 GLY N N 15 109.617 0.1 . 1 . . . . 407 GLY N . 15533 1 184 . 1 1 92 92 GLU H H 1 7.590 0.03 . 1 . . . . 408 GLU HN . 15533 1 185 . 1 1 92 92 GLU N N 15 121.368 0.1 . 1 . . . . 408 GLU N . 15533 1 186 . 1 1 93 93 LYS H H 1 8.335 0.03 . 1 . . . . 409 LYS HN . 15533 1 187 . 1 1 93 93 LYS N N 15 125.976 0.1 . 1 . . . . 409 LYS N . 15533 1 188 . 1 1 95 95 PHE H H 1 7.772 0.03 . 1 . . . . 411 PHE HN . 15533 1 189 . 1 1 95 95 PHE N N 15 116.609 0.1 . 1 . . . . 411 PHE N . 15533 1 190 . 1 1 96 96 SER H H 1 8.668 0.03 . 1 . . . . 412 SER HN . 15533 1 191 . 1 1 96 96 SER N N 15 119.254 0.1 . 1 . . . . 412 SER N . 15533 1 192 . 1 1 97 97 CYS H H 1 8.532 0.03 . 1 . . . . 413 CYS HN . 15533 1 193 . 1 1 97 97 CYS N N 15 125.785 0.1 . 1 . . . . 413 CYS N . 15533 1 194 . 1 1 99 99 TRP H H 1 9.749 0.03 . 1 . . . . 415 TRP HN . 15533 1 195 . 1 1 99 99 TRP HE1 H 1 9.928 0.03 . 1 . . . . 415 TRP HE1 . 15533 1 196 . 1 1 99 99 TRP N N 15 129.950 0.1 . 1 . . . . 415 TRP N . 15533 1 197 . 1 1 99 99 TRP NE1 N 15 128.122 0.1 . 1 . . . . 415 TRP NE1 . 15533 1 198 . 1 1 101 101 SER H H 1 8.439 0.03 . 1 . . . . 417 SER HN . 15533 1 199 . 1 1 101 101 SER N N 15 112.846 0.1 . 1 . . . . 417 SER N . 15533 1 200 . 1 1 102 102 CYS H H 1 8.226 0.03 . 1 . . . . 418 CYS HN . 15533 1 201 . 1 1 102 102 CYS N N 15 125.582 0.1 . 1 . . . . 418 CYS N . 15533 1 202 . 1 1 103 103 GLN HE21 H 1 7.594 0.03 . 2 . . . . 419 GLN HE21 . 15533 1 203 . 1 1 103 103 GLN HE22 H 1 6.768 0.03 . 2 . . . . 419 GLN HE22 . 15533 1 204 . 1 1 103 103 GLN NE2 N 15 112.005 0.1 . 1 . . . . 419 GLN NE2 . 15533 1 205 . 1 1 104 104 LYS H H 1 8.300 0.03 . 1 . . . . 420 LYS HN . 15533 1 206 . 1 1 104 104 LYS N N 15 122.249 0.1 . 1 . . . . 420 LYS N . 15533 1 207 . 1 1 105 105 LYS H H 1 7.394 0.03 . 1 . . . . 421 LYS HN . 15533 1 208 . 1 1 105 105 LYS N N 15 118.940 0.1 . 1 . . . . 421 LYS N . 15533 1 209 . 1 1 106 106 PHE H H 1 8.810 0.03 . 1 . . . . 422 PHE HN . 15533 1 210 . 1 1 106 106 PHE N N 15 115.632 0.1 . 1 . . . . 422 PHE N . 15533 1 211 . 1 1 107 107 ALA H H 1 9.320 0.03 . 1 . . . . 423 ALA HN . 15533 1 212 . 1 1 107 107 ALA N N 15 123.570 0.1 . 1 . . . . 423 ALA N . 15533 1 213 . 1 1 108 108 ARG H H 1 7.976 0.03 . 1 . . . . 424 ARG HN . 15533 1 214 . 1 1 108 108 ARG N N 15 113.589 0.1 . 1 . . . . 424 ARG N . 15533 1 215 . 1 1 109 109 SER H H 1 8.362 0.03 . 1 . . . . 425 SER HN . 15533 1 216 . 1 1 109 109 SER N N 15 120.243 0.1 . 1 . . . . 425 SER N . 15533 1 217 . 1 1 110 110 ASP H H 1 8.559 0.03 . 1 . . . . 426 ASP HN . 15533 1 218 . 1 1 110 110 ASP N N 15 118.431 0.1 . 1 . . . . 426 ASP N . 15533 1 219 . 1 1 111 111 GLU H H 1 6.958 0.03 . 1 . . . . 427 GLU HN . 15533 1 220 . 1 1 111 111 GLU N N 15 120.726 0.1 . 1 . . . . 427 GLU N . 15533 1 221 . 1 1 112 112 LEU H H 1 6.702 0.03 . 1 . . . . 428 LEU HN . 15533 1 222 . 1 1 112 112 LEU N N 15 120.820 0.1 . 1 . . . . 428 LEU N . 15533 1 223 . 1 1 113 113 VAL H H 1 7.557 0.03 . 1 . . . . 429 VAL HN . 15533 1 224 . 1 1 113 113 VAL N N 15 119.143 0.1 . 1 . . . . 429 VAL N . 15533 1 225 . 1 1 114 114 ARG H H 1 7.211 0.03 . 1 . . . . 430 ARG HN . 15533 1 226 . 1 1 114 114 ARG N N 15 117.270 0.1 . 1 . . . . 430 ARG N . 15533 1 227 . 1 1 115 115 HIS H H 1 7.445 0.03 . 1 . . . . 431 HIS HN . 15533 1 228 . 1 1 115 115 HIS N N 15 117.265 0.1 . 1 . . . . 431 HIS N . 15533 1 229 . 1 1 116 116 HIS H H 1 9.039 0.03 . 1 . . . . 432 HIS HN . 15533 1 230 . 1 1 116 116 HIS N N 15 119.045 0.1 . 1 . . . . 432 HIS N . 15533 1 231 . 1 1 117 117 ASN H H 1 7.647 0.03 . 1 . . . . 433 ASN HN . 15533 1 232 . 1 1 117 117 ASN N N 15 115.436 0.1 . 1 . . . . 433 ASN N . 15533 1 233 . 1 1 118 118 MET H H 1 7.727 0.03 . 1 . . . . 434 MET HN . 15533 1 234 . 1 1 118 118 MET N N 15 117.440 0.1 . 1 . . . . 434 MET N . 15533 1 235 . 1 1 119 119 HIS H H 1 6.872 0.03 . 1 . . . . 435 HIS HN . 15533 1 236 . 1 1 119 119 HIS N N 15 124.420 0.1 . 1 . . . . 435 HIS N . 15533 1 stop_ save_