data_27364 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27364 _Entry.Title ; Backbone 1H, 15N chemical shift assignments of Kaiso zinc finger DNA binding domain in complex with its double CpG-methylated DNA consensus binding site (MeCG2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-18 _Entry.Accession_date 2018-01-18 _Entry.Last_release_date 2018-01-18 _Entry.Original_release_date 2018-01-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Evgenia Nikolova . N. . . 27364 2 Robyn Stanfield . L. . . 27364 3 'H. Jane' Dyson . . . . 27364 4 Peter Wright . E. . . 27364 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'The Scripps Research Institute' . 27364 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27364 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 111 27364 '1H chemical shifts' 111 27364 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 2 . . 2018-05-24 2018-01-18 update BMRB 'update entry citation' 27364 1 . . 2018-03-22 2018-01-18 original author 'original release' 27364 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18462 'Kaiso zinc finger DNA binding domain in complex with Kaiso binding site DNA' 27364 BMRB 27366 'KaisoE535Q-MeCG2 complex' 27364 BMRB 27367 'KaisoE535A-MeCG2 complex' 27364 BMRB 27368 'Kaiso-MeKBS complex' 27364 BMRB 27369 'KaisoE535Q-MeKBS complex' 27364 BMRB 27370 'KaisoE535A-MeKBS complex' 27364 BMRB 27371 'Kaiso-MeKBSsemi complex' 27364 BMRB 27372 'Kaiso-MeKBShemi complex' 27364 PDB 2LT7 . 27364 PDB 4F6M . 27364 PDB 4F6N . 27364 PDB 5VMU . 27364 PDB 5VMV . 27364 PDB 5VMW . 27364 PDB 5VMX . 27364 PDB 5VMY . 27364 PDB 5VMZ . 27364 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27364 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29546986 _Citation.Full_citation . _Citation.Title ; CH---O Hydrogen Bonds Mediate Highly Specific Recognition of Methylated CpG steps by the Zinc Finger Protein Kaiso ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 57 _Citation.Journal_issue 14 _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 2109 _Citation.Page_last 2120 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Evgenia Nikolova . N. . . 27364 1 2 Robyn Stanfield . L. . . 27364 1 3 'H. Jane' Dyson . . . . 27364 1 4 Peter Wright . E. . . 27364 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DNA methylation' 27364 1 'epigenetic regulation' 27364 1 'protein-DNA complex' 27364 1 'zinc finger transcription factor' 27364 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27364 _Assembly.ID 1 _Assembly.Name 'Kaiso-MeCG2 complex' _Assembly.BMRB_code . _Assembly.Number_of_components 6 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 'Kaiso DNA-binding domain in complex with MeCG2 DNA' _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 Kaiso 1 $Kaiso A . yes native no no . . . 27364 1 2 'DNA strand 1' 2 $MeCG2_DNA B . no native no no . . . 27364 1 3 'DNA strand 2' 2 $MeCG2_DNA C . no native no no . . . 27364 1 4 'Zinc ion 1' 3 $entity_ZN D . no na no no . . . 27364 1 5 'Zinc ion 2' 3 $entity_ZN E . no na no no . . . 27364 1 6 'Zinc ion 3' 3 $entity_ZN F . no na no no . . . 27364 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_asym_ID_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_asym_ID_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 Kaiso 1 CYS 26 26 SG . 4 'Zinc ion 1' 3 ZN 1 1 ZN . Kaiso . 496 CYS SG . 'ZINC ION_1' . 1 ZN ZN 27364 1 2 coordination single . 1 Kaiso 1 CYS 29 29 SG . 4 'Zinc ion 1' 3 ZN 1 1 ZN . Kaiso . 499 CYS SG . 'ZINC ION_1' . 1 ZN ZN 27364 1 3 coordination single . 1 Kaiso 1 HIS 42 42 ND1 . 4 'Zinc ion 1' 3 ZN 1 1 ZN . Kaiso . 512 HIS ND1 . 'ZINC ION_1' . 1 ZN ZN 27364 1 4 coordination single . 1 Kaiso 1 HIS 46 46 ND1 . 4 'Zinc ion 1' 3 ZN 1 1 ZN . Kaiso . 516 HIS ND1 . 'ZINC ION_1' . 1 ZN ZN 27364 1 5 coordination single . 1 Kaiso 1 CYS 54 54 SG . 5 'Zinc ion 2' 3 ZN 1 1 ZN . Kaiso . 524 CYS SG . 'ZINC ION_2' . 1 ZN ZN 27364 1 6 coordination single . 1 Kaiso 1 CYS 57 57 SG . 5 'Zinc ion 2' 3 ZN 1 1 ZN . Kaiso . 527 CYS SG . 'ZINC ION_2' . 1 ZN ZN 27364 1 7 coordination single . 1 Kaiso 1 HIS 70 70 ND1 . 5 'Zinc ion 2' 3 ZN 1 1 ZN . Kaiso . 540 HIS ND1 . 'ZINC ION_2' . 1 ZN ZN 27364 1 8 coordination single . 1 Kaiso 1 HIS 74 74 ND1 . 5 'Zinc ion 2' 3 ZN 1 1 ZN . Kaiso . 544 HIS ND1 . 'ZINC ION_2' . 1 ZN ZN 27364 1 9 coordination single . 1 Kaiso 1 CYS 82 82 SG . 6 'Zinc ion 3' 3 ZN 1 1 ZN . Kaiso . 552 CYS SG . 'ZINC ION_3' . 1 ZN ZN 27364 1 10 coordination single . 1 Kaiso 1 CYS 85 85 SG . 6 'Zinc ion 3' 3 ZN 1 1 ZN . Kaiso . 555 CYS SG . 'ZINC ION_3' . 1 ZN ZN 27364 1 11 coordination single . 1 Kaiso 1 HIS 98 98 ND1 . 6 'Zinc ion 3' 3 ZN 1 1 ZN . Kaiso . 568 HIS ND1 . 'ZINC ION_3' . 1 ZN ZN 27364 1 12 coordination single . 1 Kaiso 1 HIS 103 103 ND1 . 6 'Zinc ion 3' 3 ZN 1 1 ZN . Kaiso . 573 HIS ND1 . 'ZINC ION_3' . 1 ZN ZN 27364 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 18462 . . 'solution NMR' . . . 27364 1 yes PDB 2LT7 . . 'solution NMR' . . . 27364 1 yes PDB 4F6M . . X-ray 2.4 . . 27364 1 yes PDB 4F6N . . X-ray 2.8 . . 27364 1 yes PDB 5VMU . . X-ray 2.4 . . 27364 1 yes PDB 5VMV . . X-ray 2.4 . . 27364 1 yes PDB 5VMW . . X-ray 2.4 . . 27364 1 yes PDB 5VMX . . X-ray 2.1 . . 27364 1 yes PDB 5VMY . . X-ray 2.0 . . 27364 1 yes PDB 5VMZ . . X-ray 2.3 . . 27364 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'epigenetic silencing' 27364 1 'transcriptional regulation' 27364 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Kaiso _Entity.Sf_category entity _Entity.Sf_framecode Kaiso _Entity.Entry_ID 27364 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Kaiso _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 ; MANKRMKVKHDDHYELIVDG RVYYICIVCKRSYVCLTSLR RHFNIHSWEKKYPCRYCEKV FPLAEYRTKHEIHHTGERRY QCLACGKSFINYQFMSSHIK SVHSQDPSGDSKLYRLHPCR SLQIRQYAYLSDRS ; _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 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Zinc finger DNA binding domain' _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_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 yes SP Q86T24 . Kaiso . . . . . . . . . . . . . . 27364 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DNA-binding protein' 27364 1 'transcriptional regulator' 27364 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 1 471 MET . 27364 1 2 472 ALA . 27364 1 3 473 ASN . 27364 1 4 474 LYS . 27364 1 5 475 ARG . 27364 1 6 476 MET . 27364 1 7 477 LYS . 27364 1 8 478 VAL . 27364 1 9 479 LYS . 27364 1 10 480 HIS . 27364 1 11 481 ASP . 27364 1 12 482 ASP . 27364 1 13 483 HIS . 27364 1 14 484 TYR . 27364 1 15 485 GLU . 27364 1 16 486 LEU . 27364 1 17 487 ILE . 27364 1 18 488 VAL . 27364 1 19 489 ASP . 27364 1 20 490 GLY . 27364 1 21 491 ARG . 27364 1 22 492 VAL . 27364 1 23 493 TYR . 27364 1 24 494 TYR . 27364 1 25 495 ILE . 27364 1 26 496 CYS . 27364 1 27 497 ILE . 27364 1 28 498 VAL . 27364 1 29 499 CYS . 27364 1 30 500 LYS . 27364 1 31 501 ARG . 27364 1 32 502 SER . 27364 1 33 503 TYR . 27364 1 34 504 VAL . 27364 1 35 505 CYS . 27364 1 36 506 LEU . 27364 1 37 507 THR . 27364 1 38 508 SER . 27364 1 39 509 LEU . 27364 1 40 510 ARG . 27364 1 41 511 ARG . 27364 1 42 512 HIS . 27364 1 43 513 PHE . 27364 1 44 514 ASN . 27364 1 45 515 ILE . 27364 1 46 516 HIS . 27364 1 47 517 SER . 27364 1 48 518 TRP . 27364 1 49 519 GLU . 27364 1 50 520 LYS . 27364 1 51 521 LYS . 27364 1 52 522 TYR . 27364 1 53 523 PRO . 27364 1 54 524 CYS . 27364 1 55 525 ARG . 27364 1 56 526 TYR . 27364 1 57 527 CYS . 27364 1 58 528 GLU . 27364 1 59 529 LYS . 27364 1 60 530 VAL . 27364 1 61 531 PHE . 27364 1 62 532 PRO . 27364 1 63 533 LEU . 27364 1 64 534 ALA . 27364 1 65 535 GLU . 27364 1 66 536 TYR . 27364 1 67 537 ARG . 27364 1 68 538 THR . 27364 1 69 539 LYS . 27364 1 70 540 HIS . 27364 1 71 541 GLU . 27364 1 72 542 ILE . 27364 1 73 543 HIS . 27364 1 74 544 HIS . 27364 1 75 545 THR . 27364 1 76 546 GLY . 27364 1 77 547 GLU . 27364 1 78 548 ARG . 27364 1 79 549 ARG . 27364 1 80 550 TYR . 27364 1 81 551 GLN . 27364 1 82 552 CYS . 27364 1 83 553 LEU . 27364 1 84 554 ALA . 27364 1 85 555 CYS . 27364 1 86 556 GLY . 27364 1 87 557 LYS . 27364 1 88 558 SER . 27364 1 89 559 PHE . 27364 1 90 560 ILE . 27364 1 91 561 ASN . 27364 1 92 562 TYR . 27364 1 93 563 GLN . 27364 1 94 564 PHE . 27364 1 95 565 MET . 27364 1 96 566 SER . 27364 1 97 567 SER . 27364 1 98 568 HIS . 27364 1 99 569 ILE . 27364 1 100 570 LYS . 27364 1 101 571 SER . 27364 1 102 572 VAL . 27364 1 103 573 HIS . 27364 1 104 574 SER . 27364 1 105 575 GLN . 27364 1 106 576 ASP . 27364 1 107 577 PRO . 27364 1 108 578 SER . 27364 1 109 579 GLY . 27364 1 110 580 ASP . 27364 1 111 581 SER . 27364 1 112 582 LYS . 27364 1 113 583 LEU . 27364 1 114 584 TYR . 27364 1 115 585 ARG . 27364 1 116 586 LEU . 27364 1 117 587 HIS . 27364 1 118 588 PRO . 27364 1 119 589 CYS . 27364 1 120 590 ARG . 27364 1 121 591 SER . 27364 1 122 592 LEU . 27364 1 123 593 GLN . 27364 1 124 594 ILE . 27364 1 125 595 ARG . 27364 1 126 596 GLN . 27364 1 127 597 TYR . 27364 1 128 598 ALA . 27364 1 129 599 TYR . 27364 1 130 600 LEU . 27364 1 131 601 SER . 27364 1 132 602 ASP . 27364 1 133 603 ARG . 27364 1 134 604 SER . 27364 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27364 1 . ALA 2 2 27364 1 . ASN 3 3 27364 1 . LYS 4 4 27364 1 . ARG 5 5 27364 1 . MET 6 6 27364 1 . LYS 7 7 27364 1 . VAL 8 8 27364 1 . LYS 9 9 27364 1 . HIS 10 10 27364 1 . ASP 11 11 27364 1 . ASP 12 12 27364 1 . HIS 13 13 27364 1 . TYR 14 14 27364 1 . GLU 15 15 27364 1 . LEU 16 16 27364 1 . ILE 17 17 27364 1 . VAL 18 18 27364 1 . ASP 19 19 27364 1 . GLY 20 20 27364 1 . ARG 21 21 27364 1 . VAL 22 22 27364 1 . TYR 23 23 27364 1 . TYR 24 24 27364 1 . ILE 25 25 27364 1 . CYS 26 26 27364 1 . ILE 27 27 27364 1 . VAL 28 28 27364 1 . CYS 29 29 27364 1 . LYS 30 30 27364 1 . ARG 31 31 27364 1 . SER 32 32 27364 1 . TYR 33 33 27364 1 . VAL 34 34 27364 1 . CYS 35 35 27364 1 . LEU 36 36 27364 1 . THR 37 37 27364 1 . SER 38 38 27364 1 . LEU 39 39 27364 1 . ARG 40 40 27364 1 . ARG 41 41 27364 1 . HIS 42 42 27364 1 . PHE 43 43 27364 1 . ASN 44 44 27364 1 . ILE 45 45 27364 1 . HIS 46 46 27364 1 . SER 47 47 27364 1 . TRP 48 48 27364 1 . GLU 49 49 27364 1 . LYS 50 50 27364 1 . LYS 51 51 27364 1 . TYR 52 52 27364 1 . PRO 53 53 27364 1 . CYS 54 54 27364 1 . ARG 55 55 27364 1 . TYR 56 56 27364 1 . CYS 57 57 27364 1 . GLU 58 58 27364 1 . LYS 59 59 27364 1 . VAL 60 60 27364 1 . PHE 61 61 27364 1 . PRO 62 62 27364 1 . LEU 63 63 27364 1 . ALA 64 64 27364 1 . GLU 65 65 27364 1 . TYR 66 66 27364 1 . ARG 67 67 27364 1 . THR 68 68 27364 1 . LYS 69 69 27364 1 . HIS 70 70 27364 1 . GLU 71 71 27364 1 . ILE 72 72 27364 1 . HIS 73 73 27364 1 . HIS 74 74 27364 1 . THR 75 75 27364 1 . GLY 76 76 27364 1 . GLU 77 77 27364 1 . ARG 78 78 27364 1 . ARG 79 79 27364 1 . TYR 80 80 27364 1 . GLN 81 81 27364 1 . CYS 82 82 27364 1 . LEU 83 83 27364 1 . ALA 84 84 27364 1 . CYS 85 85 27364 1 . GLY 86 86 27364 1 . LYS 87 87 27364 1 . SER 88 88 27364 1 . PHE 89 89 27364 1 . ILE 90 90 27364 1 . ASN 91 91 27364 1 . TYR 92 92 27364 1 . GLN 93 93 27364 1 . PHE 94 94 27364 1 . MET 95 95 27364 1 . SER 96 96 27364 1 . SER 97 97 27364 1 . HIS 98 98 27364 1 . ILE 99 99 27364 1 . LYS 100 100 27364 1 . SER 101 101 27364 1 . VAL 102 102 27364 1 . HIS 103 103 27364 1 . SER 104 104 27364 1 . GLN 105 105 27364 1 . ASP 106 106 27364 1 . PRO 107 107 27364 1 . SER 108 108 27364 1 . GLY 109 109 27364 1 . ASP 110 110 27364 1 . SER 111 111 27364 1 . LYS 112 112 27364 1 . LEU 113 113 27364 1 . TYR 114 114 27364 1 . ARG 115 115 27364 1 . LEU 116 116 27364 1 . HIS 117 117 27364 1 . PRO 118 118 27364 1 . CYS 119 119 27364 1 . ARG 120 120 27364 1 . SER 121 121 27364 1 . LEU 122 122 27364 1 . GLN 123 123 27364 1 . ILE 124 124 27364 1 . ARG 125 125 27364 1 . GLN 126 126 27364 1 . TYR 127 127 27364 1 . ALA 128 128 27364 1 . TYR 129 129 27364 1 . LEU 130 130 27364 1 . SER 131 131 27364 1 . ASP 132 132 27364 1 . ARG 133 133 27364 1 . SER 134 134 27364 1 stop_ save_ save_MeCG2_DNA _Entity.Sf_category entity _Entity.Sf_framecode MeCG2_DNA _Entity.Entry_ID 27364 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name MeCG2_DNA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TGCTTCTXGXGAGAAGCA ; _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'epigenetic regulation of gene expression' 27364 2 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 . DT . 27364 2 2 . DG . 27364 2 3 . DC . 27364 2 4 . DT . 27364 2 5 . DT . 27364 2 6 . DC . 27364 2 7 . DT . 27364 2 8 . 5CM . 27364 2 9 . DG . 27364 2 10 . 5CM . 27364 2 11 . DG . 27364 2 12 . DA . 27364 2 13 . DG . 27364 2 14 . DA . 27364 2 15 . DA . 27364 2 16 . DG . 27364 2 17 . DC . 27364 2 18 . DA . 27364 2 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 . DT 1 1 27364 2 . DG 2 2 27364 2 . DC 3 3 27364 2 . DT 4 4 27364 2 . DT 5 5 27364 2 . DC 6 6 27364 2 . DT 7 7 27364 2 . 5CM 8 8 27364 2 . DG 9 9 27364 2 . 5CM 10 10 27364 2 . DG 11 11 27364 2 . DA 12 12 27364 2 . DG 13 13 27364 2 . DA 14 14 27364 2 . DA 15 15 27364 2 . DG 16 16 27364 2 . DC 17 17 27364 2 . DA 18 18 27364 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 27364 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name entity_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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 27364 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 27364 3 ZN 'Three letter code' 27364 3 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 1 ZN $chem_comp_ZN 27364 3 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 27364 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Kaiso . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . Zbtb33 . 27364 1 2 2 $MeCG2_DNA . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27364 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 27364 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Kaiso . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) [DNAY]' . . . . . pET21d . . . 27364 1 2 2 $MeCG2_DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . 27364 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 27364 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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=1S/Zn/q+2 InChI InChI 1.03 27364 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 27364 ZN [Zn++] SMILES CACTVS 3.341 27364 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 27364 ZN [Zn+2] SMILES ACDLabs 10.04 27364 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 27364 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27364 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 'SYSTEMATIC NAME' ACDLabs 10.04 27364 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27364 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 ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27364 ZN stop_ save_ save_chem_comp_5CM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5CM _Chem_comp.Entry_ID 27364 _Chem_comp.ID 5CM _Chem_comp.Provenance PDB _Chem_comp.Name 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 5CM _Chem_comp.PDB_code 5CM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code 5CM _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 ; _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 DC _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N3 O7 P' _Chem_comp.Formula_weight 321.224 _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 no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BSU _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 27364 5CM CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27364 5CM CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.341 27364 5CM CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES CACTVS 3.341 27364 5CM ; InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 ; InChI InChI 1.03 27364 5CM O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C SMILES ACDLabs 10.04 27364 5CM RGDVNLHBCKWZDA-XLPZGREQSA-N InChIKey InChI 1.03 27364 5CM 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 "2'-deoxy-5-methylcytidine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 27364 5CM '[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27364 5CM 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 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -6.764 . 4.376 . -2.686 . -0.347 -0.407 2.286 1 . 27364 5CM C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -6.371 . 3.063 . -2.997 . 0.114 0.856 2.277 2 . 27364 5CM N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -6.060 . 2.741 . -4.275 . 0.826 1.335 3.296 3 . 27364 5CM C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -6.146 . 3.660 . -5.224 . 1.094 0.576 4.351 4 . 27364 5CM C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -6.585 . 5.001 . -4.944 . 0.629 -0.754 4.388 5 . 27364 5CM C5A C5A C5A C5A . C . . N 0 . . . 1 no no . . . . -6.653 . 5.992 . -6.052 . 0.927 -1.635 5.574 6 . 27364 5CM C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -6.901 . 5.303 . -3.678 . -0.093 -1.226 3.345 7 . 27364 5CM O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -6.317 . 2.232 . -2.087 . -0.124 1.575 1.321 8 . 27364 5CM N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . -5.804 . 3.305 . -6.460 . 1.831 1.081 5.397 9 . 27364 5CM C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -6.948 . 4.750 . -1.277 . -1.128 -0.905 1.151 10 . 27364 5CM C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . -5.910 . 5.808 . -1.036 . -2.394 -0.046 0.969 11 . 27364 5CM C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -6.658 . 7.044 . -0.587 . -2.274 0.504 -0.472 12 . 27364 5CM C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -8.122 . 6.650 . -0.467 . -1.288 -0.498 -1.122 13 . 27364 5CM O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -8.222 . 5.359 . -1.127 . -0.358 -0.798 -0.057 14 . 27364 5CM O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -5.995 . 7.611 . 0.520 . -3.540 0.478 -1.135 15 . 27364 5CM C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -8.971 . 7.591 . -1.284 . -0.566 0.146 -2.307 16 . 27364 5CM O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -8.233 . 8.001 . -2.450 . 0.336 -0.797 -2.887 17 . 27364 5CM P P P P . P . . N 0 . . . 1 no no . . . . -8.823 . 9.079 . -3.449 . 1.057 -0.055 -4.120 18 . 27364 5CM OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -7.912 . 9.098 . -4.649 . 1.787 1.131 -3.623 19 . 27364 5CM OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -9.120 . 10.362 . -2.728 . 2.093 -1.067 -4.824 20 . 27364 5CM OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -10.237 . 8.438 . -3.818 . -0.052 0.406 -5.191 21 . 27364 5CM H5A1 H5A1 H5A1 1H5A . H . . N 0 . . . 0 no no . . . . -6.993 . 7.031 . -5.835 . 1.516 -1.077 6.302 22 . 27364 5CM H5A2 H5A2 H5A2 2H5A . H . . N 0 . . . 0 no no . . . . -5.656 . 6.039 . -6.550 . -0.008 -1.956 6.032 23 . 27364 5CM H5A3 H5A3 H5A3 3H5A . H . . N 0 . . . 0 no no . . . . -7.286 . 5.572 . -6.867 . 1.489 -2.509 5.245 24 . 27364 5CM H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -7.274 . 6.316 . -3.452 . -0.463 -2.240 3.352 25 . 27364 5CM HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . -5.870 . 4.013 . -7.191 . 2.155 1.995 5.365 26 . 27364 5CM HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . -6.344 . 2.484 . -6.736 . 2.025 0.524 6.167 27 . 27364 5CM H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -6.867 . 3.876 . -0.588 . -1.408 -1.945 1.322 28 . 27364 5CM H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . -5.112 . 5.491 . -0.324 . -3.290 -0.659 1.069 29 . 27364 5CM H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . -5.247 . 5.986 . -1.915 . -2.408 0.771 1.690 30 . 27364 5CM H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -6.660 . 7.896 . -1.305 . -1.859 1.512 -0.470 31 . 27364 5CM H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -8.450 . 6.655 . 0.598 . -1.810 -1.400 -1.438 32 . 27364 5CM HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no yes . . . . -6.464 . 8.387 . 0.801 . -4.133 1.051 -0.629 33 . 27364 5CM H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -9.962 . 7.150 . -1.543 . -1.297 0.456 -3.053 34 . 27364 5CM H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -9.336 . 8.459 . -0.686 . -0.008 1.017 -1.962 35 . 27364 5CM HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . -9.473 . 11.008 . -3.327 . 2.502 -0.585 -5.555 36 . 27364 5CM HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -10.590 . 9.084 . -4.417 . -0.504 -0.394 -5.489 37 . 27364 5CM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 no N 1 . 27364 5CM 2 . SING N1 C6 no N 2 . 27364 5CM 3 . SING N1 C1' no N 3 . 27364 5CM 4 . SING C2 N3 no N 4 . 27364 5CM 5 . DOUB C2 O2 no N 5 . 27364 5CM 6 . DOUB N3 C4 no N 6 . 27364 5CM 7 . SING C4 C5 no N 7 . 27364 5CM 8 . SING C4 N4 no N 8 . 27364 5CM 9 . SING C5 C5A no N 9 . 27364 5CM 10 . DOUB C5 C6 no N 10 . 27364 5CM 11 . SING C5A H5A1 no N 11 . 27364 5CM 12 . SING C5A H5A2 no N 12 . 27364 5CM 13 . SING C5A H5A3 no N 13 . 27364 5CM 14 . SING C6 H6 no N 14 . 27364 5CM 15 . SING N4 HN41 no N 15 . 27364 5CM 16 . SING N4 HN42 no N 16 . 27364 5CM 17 . SING C1' C2' no N 17 . 27364 5CM 18 . SING C1' O4' no N 18 . 27364 5CM 19 . SING C1' H1' no N 19 . 27364 5CM 20 . SING C2' C3' no N 20 . 27364 5CM 21 . SING C2' H2' no N 21 . 27364 5CM 22 . SING C2' H2'' no N 22 . 27364 5CM 23 . SING C3' C4' no N 23 . 27364 5CM 24 . SING C3' O3' no N 24 . 27364 5CM 25 . SING C3' H3' no N 25 . 27364 5CM 26 . SING C4' O4' no N 26 . 27364 5CM 27 . SING C4' C5' no N 27 . 27364 5CM 28 . SING C4' H4' no N 28 . 27364 5CM 29 . SING O3' HO3' no N 29 . 27364 5CM 30 . SING C5' O5' no N 30 . 27364 5CM 31 . SING C5' H5' no N 31 . 27364 5CM 32 . SING C5' H5'' no N 32 . 27364 5CM 33 . SING O5' P no N 33 . 27364 5CM 34 . DOUB P OP1 no N 34 . 27364 5CM 35 . SING P OP2 no N 35 . 27364 5CM 36 . SING P OP3 no N 36 . 27364 5CM 37 . SING OP2 HOP2 no N 37 . 27364 5CM 38 . SING OP3 HOP3 no N 38 . 27364 5CM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27364 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Kaiso '[U-99% 15N]' . . 1 $Kaiso . . 0.2 . . mM . . . . 27364 1 2 MeCG2_DNA 'natural abundance' . . 2 $MeCG2_DNA . . 0.2 . . mM . . . . 27364 1 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 27364 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 27364 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 27364 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 27364 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 27364 _Sample_condition_list.ID 1 _Sample_condition_list.Details '10 mM Tris pH 7.0, 1 mM TCEP' 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 pH 7.0 . pH 27364 1 pressure 1 . atm 27364 1 temperature 298 . K 27364 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 27364 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27364 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27364 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27364 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27364 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27364 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27364 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27364 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27364 3 'data analysis' 27364 3 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 27364 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 27364 _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 DMX . 800 . . . 27364 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 27364 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27364 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 27364 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27364 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27364 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 27364 _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 'chemical shifts assignment by comparison with 1H-15N HSQC spectra of assigned Kaiso-KBS and Kaiso-MeEcad complexes.' _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' . . . 27364 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $SPARKY . . 27364 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 5 5 ARG H H 1 8.533 . . 1 . . . . . 475 ARG H . 27364 1 2 . 1 1 5 5 ARG N N 15 122.400 . . 1 . . . . . 475 ARG N . 27364 1 3 . 1 1 6 6 MET H H 1 8.359 . . 1 . . . . . 476 MET H . 27364 1 4 . 1 1 6 6 MET N N 15 122.216 . . 1 . . . . . 476 MET N . 27364 1 5 . 1 1 7 7 LYS H H 1 8.367 . . 1 . . . . . 477 LYS H . 27364 1 6 . 1 1 7 7 LYS N N 15 123.816 . . 1 . . . . . 477 LYS N . 27364 1 7 . 1 1 8 8 VAL H H 1 8.211 . . 1 . . . . . 478 VAL H . 27364 1 8 . 1 1 8 8 VAL N N 15 122.349 . . 1 . . . . . 478 VAL N . 27364 1 9 . 1 1 9 9 LYS H H 1 8.355 . . 1 . . . . . 479 LYS H . 27364 1 10 . 1 1 9 9 LYS N N 15 126.210 . . 1 . . . . . 479 LYS N . 27364 1 11 . 1 1 10 10 HIS H H 1 8.444 . . 1 . . . . . 480 HIS H . 27364 1 12 . 1 1 10 10 HIS N N 15 120.713 . . 1 . . . . . 480 HIS N . 27364 1 13 . 1 1 11 11 ASP H H 1 8.461 . . 1 . . . . . 481 ASP H . 27364 1 14 . 1 1 11 11 ASP N N 15 121.909 . . 1 . . . . . 481 ASP N . 27364 1 15 . 1 1 14 14 TYR H H 1 8.346 . . 1 . . . . . 484 TYR H . 27364 1 16 . 1 1 14 14 TYR N N 15 116.264 . . 1 . . . . . 484 TYR N . 27364 1 17 . 1 1 15 15 GLU H H 1 8.772 . . 1 . . . . . 485 GLU H . 27364 1 18 . 1 1 15 15 GLU N N 15 120.934 . . 1 . . . . . 485 GLU N . 27364 1 19 . 1 1 16 16 LEU H H 1 8.852 . . 1 . . . . . 486 LEU H . 27364 1 20 . 1 1 16 16 LEU N N 15 125.788 . . 1 . . . . . 486 LEU N . 27364 1 21 . 1 1 17 17 ILE H H 1 8.430 . . 1 . . . . . 487 ILE H . 27364 1 22 . 1 1 17 17 ILE N N 15 125.221 . . 1 . . . . . 487 ILE N . 27364 1 23 . 1 1 18 18 VAL H H 1 9.342 . . 1 . . . . . 488 VAL H . 27364 1 24 . 1 1 18 18 VAL N N 15 129.240 . . 1 . . . . . 488 VAL N . 27364 1 25 . 1 1 19 19 ASP H H 1 9.045 . . 1 . . . . . 489 ASP H . 27364 1 26 . 1 1 19 19 ASP N N 15 128.876 . . 1 . . . . . 489 ASP N . 27364 1 27 . 1 1 20 20 GLY H H 1 8.094 . . 1 . . . . . 490 GLY H . 27364 1 28 . 1 1 20 20 GLY N N 15 102.458 . . 1 . . . . . 490 GLY N . 27364 1 29 . 1 1 21 21 ARG H H 1 7.829 . . 1 . . . . . 491 ARG H . 27364 1 30 . 1 1 21 21 ARG N N 15 122.626 . . 1 . . . . . 491 ARG N . 27364 1 31 . 1 1 22 22 VAL H H 1 8.061 . . 1 . . . . . 492 VAL H . 27364 1 32 . 1 1 22 22 VAL N N 15 123.505 . . 1 . . . . . 492 VAL N . 27364 1 33 . 1 1 23 23 TYR H H 1 8.850 . . 1 . . . . . 493 TYR H . 27364 1 34 . 1 1 23 23 TYR N N 15 124.807 . . 1 . . . . . 493 TYR N . 27364 1 35 . 1 1 24 24 TYR H H 1 9.143 . . 1 . . . . . 494 TYR H . 27364 1 36 . 1 1 24 24 TYR N N 15 120.461 . . 1 . . . . . 494 TYR N . 27364 1 37 . 1 1 25 25 ILE H H 1 9.029 . . 1 . . . . . 495 ILE H . 27364 1 38 . 1 1 25 25 ILE N N 15 124.978 . . 1 . . . . . 495 ILE N . 27364 1 39 . 1 1 26 26 CYS H H 1 8.949 . . 1 . . . . . 496 CYS H . 27364 1 40 . 1 1 26 26 CYS N N 15 127.691 . . 1 . . . . . 496 CYS N . 27364 1 41 . 1 1 27 27 ILE H H 1 8.115 . . 1 . . . . . 497 ILE H . 27364 1 42 . 1 1 27 27 ILE N N 15 129.359 . . 1 . . . . . 497 ILE N . 27364 1 43 . 1 1 28 28 VAL H H 1 8.846 . . 1 . . . . . 498 VAL H . 27364 1 44 . 1 1 28 28 VAL N N 15 123.641 . . 1 . . . . . 498 VAL N . 27364 1 45 . 1 1 29 29 CYS H H 1 8.231 . . 1 . . . . . 499 CYS H . 27364 1 46 . 1 1 29 29 CYS N N 15 117.402 . . 1 . . . . . 499 CYS N . 27364 1 47 . 1 1 30 30 LYS H H 1 8.061 . . 1 . . . . . 500 LYS H . 27364 1 48 . 1 1 30 30 LYS N N 15 117.762 . . 1 . . . . . 500 LYS N . 27364 1 49 . 1 1 31 31 ARG H H 1 7.889 . . 1 . . . . . 501 ARG H . 27364 1 50 . 1 1 31 31 ARG N N 15 121.327 . . 1 . . . . . 501 ARG N . 27364 1 51 . 1 1 32 32 SER H H 1 7.539 . . 1 . . . . . 502 SER H . 27364 1 52 . 1 1 32 32 SER N N 15 113.799 . . 1 . . . . . 502 SER N . 27364 1 53 . 1 1 33 33 TYR H H 1 9.057 . . 1 . . . . . 503 TYR H . 27364 1 54 . 1 1 33 33 TYR N N 15 122.608 . . 1 . . . . . 503 TYR N . 27364 1 55 . 1 1 34 34 VAL H H 1 10.014 . . 1 . . . . . 504 VAL H . 27364 1 56 . 1 1 34 34 VAL N N 15 121.705 . . 1 . . . . . 504 VAL N . 27364 1 57 . 1 1 35 35 CYS H H 1 7.602 . . 1 . . . . . 505 CYS H . 27364 1 58 . 1 1 35 35 CYS N N 15 115.446 . . 1 . . . . . 505 CYS N . 27364 1 59 . 1 1 36 36 LEU H H 1 8.545 . . 1 . . . . . 506 LEU H . 27364 1 60 . 1 1 36 36 LEU N N 15 130.463 . . 1 . . . . . 506 LEU N . 27364 1 61 . 1 1 37 37 THR H H 1 8.186 . . 1 . . . . . 507 THR H . 27364 1 62 . 1 1 37 37 THR N N 15 108.575 . . 1 . . . . . 507 THR N . 27364 1 63 . 1 1 39 39 LEU H H 1 7.110 . . 1 . . . . . 509 LEU H . 27364 1 64 . 1 1 39 39 LEU N N 15 127.916 . . 1 . . . . . 509 LEU N . 27364 1 65 . 1 1 41 41 ARG H H 1 7.646 . . 1 . . . . . 511 ARG H . 27364 1 66 . 1 1 41 41 ARG N N 15 120.718 . . 1 . . . . . 511 ARG N . 27364 1 67 . 1 1 42 42 HIS H H 1 7.703 . . 1 . . . . . 512 HIS H . 27364 1 68 . 1 1 42 42 HIS N N 15 116.871 . . 1 . . . . . 512 HIS N . 27364 1 69 . 1 1 43 43 PHE H H 1 9.167 . . 1 . . . . . 513 PHE H . 27364 1 70 . 1 1 43 43 PHE N N 15 118.579 . . 1 . . . . . 513 PHE N . 27364 1 71 . 1 1 44 44 ASN H H 1 6.734 . . 1 . . . . . 514 ASN H . 27364 1 72 . 1 1 44 44 ASN N N 15 113.769 . . 1 . . . . . 514 ASN N . 27364 1 73 . 1 1 45 45 ILE H H 1 7.829 . . 1 . . . . . 515 ILE H . 27364 1 74 . 1 1 45 45 ILE N N 15 113.867 . . 1 . . . . . 515 ILE N . 27364 1 75 . 1 1 46 46 HIS H H 1 7.159 . . 1 . . . . . 516 HIS H . 27364 1 76 . 1 1 46 46 HIS N N 15 113.710 . . 1 . . . . . 516 HIS N . 27364 1 77 . 1 1 47 47 SER H H 1 7.635 . . 1 . . . . . 517 SER H . 27364 1 78 . 1 1 47 47 SER N N 15 112.179 . . 1 . . . . . 517 SER N . 27364 1 79 . 1 1 48 48 TRP H H 1 9.225 . . 1 . . . . . 518 TRP H . 27364 1 80 . 1 1 48 48 TRP N N 15 122.929 . . 1 . . . . . 518 TRP N . 27364 1 81 . 1 1 49 49 GLU H H 1 7.715 . . 1 . . . . . 519 GLU H . 27364 1 82 . 1 1 49 49 GLU N N 15 119.573 . . 1 . . . . . 519 GLU N . 27364 1 83 . 1 1 50 50 LYS H H 1 8.995 . . 1 . . . . . 520 LYS H . 27364 1 84 . 1 1 50 50 LYS N N 15 118.589 . . 1 . . . . . 520 LYS N . 27364 1 85 . 1 1 52 52 TYR H H 1 7.671 . . 1 . . . . . 522 TYR H . 27364 1 86 . 1 1 52 52 TYR N N 15 117.366 . . 1 . . . . . 522 TYR N . 27364 1 87 . 1 1 54 54 CYS H H 1 9.029 . . 1 . . . . . 524 CYS H . 27364 1 88 . 1 1 54 54 CYS N N 15 126.334 . . 1 . . . . . 524 CYS N . 27364 1 89 . 1 1 55 55 ARG H H 1 9.579 . . 1 . . . . . 525 ARG H . 27364 1 90 . 1 1 55 55 ARG N N 15 130.259 . . 1 . . . . . 525 ARG N . 27364 1 91 . 1 1 56 56 TYR H H 1 10.371 . . 1 . . . . . 526 TYR H . 27364 1 92 . 1 1 56 56 TYR N N 15 122.518 . . 1 . . . . . 526 TYR N . 27364 1 93 . 1 1 57 57 CYS H H 1 8.320 . . 1 . . . . . 527 CYS H . 27364 1 94 . 1 1 57 57 CYS N N 15 122.788 . . 1 . . . . . 527 CYS N . 27364 1 95 . 1 1 58 58 GLU H H 1 8.692 . . 1 . . . . . 528 GLU H . 27364 1 96 . 1 1 58 58 GLU N N 15 115.909 . . 1 . . . . . 528 GLU N . 27364 1 97 . 1 1 59 59 LYS H H 1 8.631 . . 1 . . . . . 529 LYS H . 27364 1 98 . 1 1 59 59 LYS N N 15 124.909 . . 1 . . . . . 529 LYS N . 27364 1 99 . 1 1 60 60 VAL H H 1 7.890 . . 1 . . . . . 530 VAL H . 27364 1 100 . 1 1 60 60 VAL N N 15 118.706 . . 1 . . . . . 530 VAL N . 27364 1 101 . 1 1 61 61 PHE H H 1 7.959 . . 1 . . . . . 531 PHE H . 27364 1 102 . 1 1 61 61 PHE N N 15 121.903 . . 1 . . . . . 531 PHE N . 27364 1 103 . 1 1 63 63 LEU H H 1 6.423 . . 1 . . . . . 533 LEU H . 27364 1 104 . 1 1 63 63 LEU N N 15 121.934 . . 1 . . . . . 533 LEU N . 27364 1 105 . 1 1 64 64 ALA H H 1 7.983 . . 1 . . . . . 534 ALA H . 27364 1 106 . 1 1 64 64 ALA N N 15 127.986 . . 1 . . . . . 534 ALA N . 27364 1 107 . 1 1 65 65 GLU H H 1 9.601 . . 1 . . . . . 535 GLU H . 27364 1 108 . 1 1 65 65 GLU N N 15 114.177 . . 1 . . . . . 535 GLU N . 27364 1 109 . 1 1 66 66 TYR H H 1 6.588 . . 1 . . . . . 536 TYR H . 27364 1 110 . 1 1 66 66 TYR N N 15 119.373 . . 1 . . . . . 536 TYR N . 27364 1 111 . 1 1 67 67 ARG H H 1 6.951 . . 1 . . . . . 537 ARG H . 27364 1 112 . 1 1 67 67 ARG N N 15 120.795 . . 1 . . . . . 537 ARG N . 27364 1 113 . 1 1 69 69 LYS H H 1 7.834 . . 1 . . . . . 539 LYS H . 27364 1 114 . 1 1 69 69 LYS N N 15 117.223 . . 1 . . . . . 539 LYS N . 27364 1 115 . 1 1 70 70 HIS H H 1 7.363 . . 1 . . . . . 540 HIS H . 27364 1 116 . 1 1 70 70 HIS N N 15 118.823 . . 1 . . . . . 540 HIS N . 27364 1 117 . 1 1 71 71 GLU H H 1 9.433 . . 1 . . . . . 541 GLU H . 27364 1 118 . 1 1 71 71 GLU N N 15 122.123 . . 1 . . . . . 541 GLU N . 27364 1 119 . 1 1 73 73 HIS H H 1 7.554 . . 1 . . . . . 543 HIS H . 27364 1 120 . 1 1 73 73 HIS N N 15 118.200 . . 1 . . . . . 543 HIS N . 27364 1 121 . 1 1 74 74 HIS H H 1 7.402 . . 1 . . . . . 544 HIS H . 27364 1 122 . 1 1 74 74 HIS N N 15 116.051 . . 1 . . . . . 544 HIS N . 27364 1 123 . 1 1 75 75 THR H H 1 7.791 . . 1 . . . . . 545 THR H . 27364 1 124 . 1 1 75 75 THR N N 15 108.908 . . 1 . . . . . 545 THR N . 27364 1 125 . 1 1 76 76 GLY H H 1 8.368 . . 1 . . . . . 546 GLY H . 27364 1 126 . 1 1 76 76 GLY N N 15 110.679 . . 1 . . . . . 546 GLY N . 27364 1 127 . 1 1 77 77 GLU H H 1 7.131 . . 1 . . . . . 547 GLU H . 27364 1 128 . 1 1 77 77 GLU N N 15 122.095 . . 1 . . . . . 547 GLU N . 27364 1 129 . 1 1 78 78 ARG H H 1 8.646 . . 1 . . . . . 548 ARG H . 27364 1 130 . 1 1 78 78 ARG N N 15 129.014 . . 1 . . . . . 548 ARG N . 27364 1 131 . 1 1 79 79 ARG H H 1 9.077 . . 1 . . . . . 549 ARG H . 27364 1 132 . 1 1 79 79 ARG N N 15 121.765 . . 1 . . . . . 549 ARG N . 27364 1 133 . 1 1 80 80 TYR H H 1 8.218 . . 1 . . . . . 550 TYR H . 27364 1 134 . 1 1 80 80 TYR N N 15 116.382 . . 1 . . . . . 550 TYR N . 27364 1 135 . 1 1 81 81 GLN H H 1 9.542 . . 1 . . . . . 551 GLN H . 27364 1 136 . 1 1 81 81 GLN N N 15 125.041 . . 1 . . . . . 551 GLN N . 27364 1 137 . 1 1 82 82 CYS H H 1 9.294 . . 1 . . . . . 552 CYS H . 27364 1 138 . 1 1 82 82 CYS N N 15 128.534 . . 1 . . . . . 552 CYS N . 27364 1 139 . 1 1 83 83 LEU H H 1 8.628 . . 1 . . . . . 553 LEU H . 27364 1 140 . 1 1 83 83 LEU N N 15 130.405 . . 1 . . . . . 553 LEU N . 27364 1 141 . 1 1 84 84 ALA H H 1 8.751 . . 1 . . . . . 554 ALA H . 27364 1 142 . 1 1 84 84 ALA N N 15 124.815 . . 1 . . . . . 554 ALA N . 27364 1 143 . 1 1 85 85 CYS H H 1 8.112 . . 1 . . . . . 555 CYS H . 27364 1 144 . 1 1 85 85 CYS N N 15 113.690 . . 1 . . . . . 555 CYS N . 27364 1 145 . 1 1 86 86 GLY H H 1 7.975 . . 1 . . . . . 556 GLY H . 27364 1 146 . 1 1 86 86 GLY N N 15 113.921 . . 1 . . . . . 556 GLY N . 27364 1 147 . 1 1 87 87 LYS H H 1 7.933 . . 1 . . . . . 557 LYS H . 27364 1 148 . 1 1 87 87 LYS N N 15 123.250 . . 1 . . . . . 557 LYS N . 27364 1 149 . 1 1 89 89 PHE H H 1 9.419 . . 1 . . . . . 559 PHE H . 27364 1 150 . 1 1 89 89 PHE N N 15 117.806 . . 1 . . . . . 559 PHE N . 27364 1 151 . 1 1 90 90 ILE H H 1 9.215 . . 1 . . . . . 560 ILE H . 27364 1 152 . 1 1 90 90 ILE N N 15 118.430 . . 1 . . . . . 560 ILE N . 27364 1 153 . 1 1 91 91 ASN H H 1 7.267 . . 1 . . . . . 561 ASN H . 27364 1 154 . 1 1 91 91 ASN N N 15 114.739 . . 1 . . . . . 561 ASN N . 27364 1 155 . 1 1 93 93 GLN H H 1 8.473 . . 1 . . . . . 563 GLN H . 27364 1 156 . 1 1 93 93 GLN N N 15 119.442 . . 1 . . . . . 563 GLN N . 27364 1 157 . 1 1 94 94 PHE H H 1 8.792 . . 1 . . . . . 564 PHE H . 27364 1 158 . 1 1 94 94 PHE N N 15 118.692 . . 1 . . . . . 564 PHE N . 27364 1 159 . 1 1 95 95 MET H H 1 7.017 . . 1 . . . . . 565 MET H . 27364 1 160 . 1 1 95 95 MET N N 15 120.784 . . 1 . . . . . 565 MET N . 27364 1 161 . 1 1 96 96 SER H H 1 8.775 . . 1 . . . . . 566 SER H . 27364 1 162 . 1 1 96 96 SER N N 15 115.956 . . 1 . . . . . 566 SER N . 27364 1 163 . 1 1 98 98 HIS H H 1 7.458 . . 1 . . . . . 568 HIS H . 27364 1 164 . 1 1 98 98 HIS N N 15 120.750 . . 1 . . . . . 568 HIS N . 27364 1 165 . 1 1 99 99 ILE H H 1 8.506 . . 1 . . . . . 569 ILE H . 27364 1 166 . 1 1 99 99 ILE N N 15 120.814 . . 1 . . . . . 569 ILE N . 27364 1 167 . 1 1 100 100 LYS H H 1 8.266 . . 1 . . . . . 570 LYS H . 27364 1 168 . 1 1 100 100 LYS N N 15 118.271 . . 1 . . . . . 570 LYS N . 27364 1 169 . 1 1 101 101 SER H H 1 7.853 . . 1 . . . . . 571 SER H . 27364 1 170 . 1 1 101 101 SER N N 15 112.255 . . 1 . . . . . 571 SER N . 27364 1 171 . 1 1 103 103 HIS H H 1 7.084 . . 1 . . . . . 573 HIS H . 27364 1 172 . 1 1 103 103 HIS N N 15 114.377 . . 1 . . . . . 573 HIS N . 27364 1 173 . 1 1 104 104 SER H H 1 7.323 . . 1 . . . . . 574 SER H . 27364 1 174 . 1 1 104 104 SER N N 15 113.114 . . 1 . . . . . 574 SER N . 27364 1 175 . 1 1 105 105 GLN H H 1 7.609 . . 1 . . . . . 575 GLN H . 27364 1 176 . 1 1 105 105 GLN N N 15 117.660 . . 1 . . . . . 575 GLN N . 27364 1 177 . 1 1 108 108 SER H H 1 8.267 . . 1 . . . . . 578 SER H . 27364 1 178 . 1 1 108 108 SER N N 15 114.979 . . 1 . . . . . 578 SER N . 27364 1 179 . 1 1 109 109 GLY H H 1 8.438 . . 1 . . . . . 579 GLY H . 27364 1 180 . 1 1 109 109 GLY N N 15 111.168 . . 1 . . . . . 579 GLY N . 27364 1 181 . 1 1 110 110 ASP H H 1 8.315 . . 1 . . . . . 580 ASP H . 27364 1 182 . 1 1 110 110 ASP N N 15 121.103 . . 1 . . . . . 580 ASP N . 27364 1 183 . 1 1 111 111 SER H H 1 7.895 . . 1 . . . . . 581 SER H . 27364 1 184 . 1 1 111 111 SER N N 15 115.170 . . 1 . . . . . 581 SER N . 27364 1 185 . 1 1 112 112 LYS H H 1 8.327 . . 1 . . . . . 582 LYS H . 27364 1 186 . 1 1 112 112 LYS N N 15 121.526 . . 1 . . . . . 582 LYS N . 27364 1 187 . 1 1 114 114 TYR H H 1 7.475 . . 1 . . . . . 584 TYR H . 27364 1 188 . 1 1 114 114 TYR N N 15 115.349 . . 1 . . . . . 584 TYR N . 27364 1 189 . 1 1 115 115 ARG H H 1 8.990 . . 1 . . . . . 585 ARG H . 27364 1 190 . 1 1 115 115 ARG N N 15 120.069 . . 1 . . . . . 585 ARG N . 27364 1 191 . 1 1 116 116 LEU H H 1 8.552 . . 1 . . . . . 586 LEU H . 27364 1 192 . 1 1 116 116 LEU N N 15 129.188 . . 1 . . . . . 586 LEU N . 27364 1 193 . 1 1 117 117 HIS H H 1 8.964 . . 1 . . . . . 587 HIS H . 27364 1 194 . 1 1 117 117 HIS N N 15 126.424 . . 1 . . . . . 587 HIS N . 27364 1 195 . 1 1 119 119 CYS H H 1 9.428 . . 1 . . . . . 589 CYS H . 27364 1 196 . 1 1 119 119 CYS N N 15 124.276 . . 1 . . . . . 589 CYS N . 27364 1 197 . 1 1 120 120 ARG H H 1 11.010 . . 1 . . . . . 590 ARG H . 27364 1 198 . 1 1 120 120 ARG N N 15 130.760 . . 1 . . . . . 590 ARG N . 27364 1 199 . 1 1 121 121 SER H H 1 9.391 . . 1 . . . . . 591 SER H . 27364 1 200 . 1 1 121 121 SER N N 15 116.735 . . 1 . . . . . 591 SER N . 27364 1 201 . 1 1 122 122 LEU H H 1 7.223 . . 1 . . . . . 592 LEU H . 27364 1 202 . 1 1 122 122 LEU N N 15 120.829 . . 1 . . . . . 592 LEU N . 27364 1 203 . 1 1 124 124 ILE H H 1 7.272 . . 1 . . . . . 594 ILE H . 27364 1 204 . 1 1 124 124 ILE N N 15 117.063 . . 1 . . . . . 594 ILE N . 27364 1 205 . 1 1 125 125 ARG H H 1 8.885 . . 1 . . . . . 595 ARG H . 27364 1 206 . 1 1 125 125 ARG N N 15 123.780 . . 1 . . . . . 595 ARG N . 27364 1 207 . 1 1 126 126 GLN H H 1 8.320 . . 1 . . . . . 596 GLN H . 27364 1 208 . 1 1 126 126 GLN N N 15 125.805 . . 1 . . . . . 596 GLN N . 27364 1 209 . 1 1 127 127 TYR H H 1 7.537 . . 1 . . . . . 597 TYR H . 27364 1 210 . 1 1 127 127 TYR N N 15 122.326 . . 1 . . . . . 597 TYR N . 27364 1 211 . 1 1 128 128 ALA H H 1 9.597 . . 1 . . . . . 598 ALA H . 27364 1 212 . 1 1 128 128 ALA N N 15 129.501 . . 1 . . . . . 598 ALA N . 27364 1 213 . 1 1 129 129 TYR H H 1 8.318 . . 1 . . . . . 599 TYR H . 27364 1 214 . 1 1 129 129 TYR N N 15 114.822 . . 1 . . . . . 599 TYR N . 27364 1 215 . 1 1 131 131 SER H H 1 7.740 . . 1 . . . . . 601 SER H . 27364 1 216 . 1 1 131 131 SER N N 15 114.105 . . 1 . . . . . 601 SER N . 27364 1 217 . 1 1 132 132 ASP H H 1 8.132 . . 1 . . . . . 602 ASP H . 27364 1 218 . 1 1 132 132 ASP N N 15 122.435 . . 1 . . . . . 602 ASP N . 27364 1 219 . 1 1 133 133 ARG H H 1 8.150 . . 1 . . . . . 603 ARG H . 27364 1 220 . 1 1 133 133 ARG N N 15 121.400 . . 1 . . . . . 603 ARG N . 27364 1 221 . 1 1 134 134 SER H H 1 7.944 . . 1 . . . . . 604 SER H . 27364 1 222 . 1 1 134 134 SER N N 15 122.710 . . 1 . . . . . 604 SER N . 27364 1 stop_ save_