data_4708 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4708 _Entry.Title ; WT1-KTS/DNA complex ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-03-30 _Entry.Accession_date 2000-03-30 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 John Laity . H. . 4708 2 John Chung . . . 4708 3 H. Dyson . Jane . 4708 4 Peter Wright . E. . 4708 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4708 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 227 4708 '1H chemical shifts' 108 4708 '15N chemical shifts' 108 4708 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 . . 2010-07-19 2000-03-30 update BMRB 'update DNA residue label to two-letter code' 4708 1 . . 2000-05-01 2000-03-30 original author 'original release' 4708 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4707 'WT1-KTS/DNA free' 4708 BMRB 4709 WT1+KTS/free 4708 BMRB 4710 'WT1+KTS/DNA complex' 4708 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4708 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Alternative Splicing of Wilms' Tumor Suppressor Protein Modulates DNA Binding Activity Through Isoform-Specific DNA-Induced Conformational Changes ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2000 _Citation.Details ; amide 1H and 15N, and backbone 13Ca chemical shifts of free and DNA-bound WT1 of two alternative splice forms are compared" ; 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 John Laity . H. . 4708 1 2 John Chung . . . 4708 1 3 H. Dyson . Jane . 4708 1 4 Peter Wright . E. . 4708 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'transcription factors' 4708 1 'alternative splicing' 4708 1 stop_ save_ save_wt1_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode wt1_ref_1 _Citation.Entry_ID 4708 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 90304885 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_wt1_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode wt1_ref_2 _Citation.Entry_ID 4708 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 90158822 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_WT1-KTS_DNA_complex _Assembly.Sf_category assembly _Assembly.Sf_framecode WT1-KTS_DNA_complex _Assembly.Entry_ID 4708 _Assembly.ID 1 _Assembly.Name 'WT1 zinc finger domain DNA complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4708 1 stop_ 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-KTS 1 $WT1-KTS . . . native . . . . . 4708 1 2 'DNA strand 1' 2 $DNA_1 . . . native . . . . . 4708 1 3 'DNA strand 2' 3 $DNA_2 . . . native . . . . . 4708 1 4 'Zn 1' 4 $ZN . . . native . . . . . 4708 1 5 'Zn 2' 4 $ZN . . . native . . . . . 4708 1 6 'Zn 3' 4 $ZN . . . native . . . . . 4708 1 7 'Zn 4' 4 $ZN . . . native . . . . . 4708 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'WT1 zinc finger domain DNA complex' system 4708 1 WT1 abbreviation 4708 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; transcription factor post-trancriptional regulator (putative) ; 4708 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_WT1-KTS _Entity.Sf_category entity _Entity.Sf_framecode WT1-KTS _Entity.Entry_ID 4708 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name WT1 _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 ; ASEKRPFMCAYPGCNKRYFK LSHLQMHSRKHTGEKPYQCD FKDCERRFSRSDQLKRHQRR HTGVKPFQCKTCQRKFSRSD HLKTHTRTHTGEKPFSCRWP SCQKKFARSDELVRHHNMH ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 119 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14450 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; 4 Cys2-His2 zinc fingers complexed to a 14 base pair DNA duplex with a coding sequence of 5'-CGCGGGGGCGTCTG-3'. The molecular mass of the WT1-DNA complex is ~25,000 daltons ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 . . . . 4708 1 2 no BMRB 15533 . wt1-zf14 . . . . . 100.00 119 100.00 100.00 3.27e-80 . . . . 4708 1 3 no BMRB 4707 . WT1 . . . . . 100.00 119 100.00 100.00 3.27e-80 . . . . 4708 1 4 no BMRB 4709 . WT1 . . . . . 102.52 122 97.54 97.54 2.16e-78 . . . . 4708 1 5 no BMRB 4710 . WT1 . . . . . 102.52 122 97.54 97.54 2.16e-78 . . . . 4708 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 . . . . 4708 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 . . . . 4708 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 . . . . 4708 1 9 no DBJ BAA11522 . "WT1 [Xenopus laevis]" . . . . . 100.00 407 99.16 100.00 1.03e-78 . . . . 4708 1 10 no DBJ BAA28147 . "unnamed protein product [Sus scrofa]" . . . . . 101.68 449 97.52 97.52 9.13e-77 . . . . 4708 1 11 no DBJ BAA94793 . "WT1(-KTS) [Gallus gallus]" . . . . . 99.16 414 99.15 100.00 4.62e-78 . . . . 4708 1 12 no DBJ BAF84425 . "unnamed protein product [Homo sapiens]" . . . . . 99.16 446 100.00 100.00 8.77e-79 . . . . 4708 1 13 no EMBL CAA35956 . "Krueppel-like zinc-finger protein [Homo sapiens]" . . . . . 101.68 575 97.52 97.52 4.61e-76 . . . . 4708 1 14 no EMBL CAA43819 . "unnamed protein product [Homo sapiens]" . . . . . 99.16 446 99.15 99.15 3.47e-78 . . . . 4708 1 15 no EMBL CDG23662 . "Wt1 protein [Capreolus capreolus]" . . . . . 101.68 450 97.52 97.52 1.09e-76 . . . . 4708 1 16 no GB AAA36810 . "Wilms' tumor protein, partial [Homo sapiens]" . . . . . 100.00 345 98.32 98.32 9.41e-78 . . . . 4708 1 17 no GB AAA61299 . "Wilms' tumor assocated protein [Homo sapiens]" . . . . . 101.68 449 97.52 97.52 1.06e-76 . . . . 4708 1 18 no GB AAB33443 . "WT1 [Homo sapiens]" . . . . . 100.00 168 98.32 98.32 9.50e-79 . . . . 4708 1 19 no GB AAB53152 . "WT1 [Xenopus laevis]" . . . . . 100.00 409 98.32 100.00 1.35e-78 . . . . 4708 1 20 no GB AAH32861 . "WT1 protein [Homo sapiens]" . . . . . 100.00 302 99.16 99.16 1.28e-79 . . . . 4708 1 21 no PRF 1604420A . "Zn finger protein" . . . . . 101.68 575 97.52 97.52 4.61e-76 . . . . 4708 1 22 no REF NP_000369 . "Wilms tumor protein isoform A [Homo sapiens]" . . . . . 99.16 497 100.00 100.00 1.81e-78 . . . . 4708 1 23 no REF NP_001001264 . "Wilms tumor protein homolog [Sus scrofa]" . . . . . 101.68 449 97.52 97.52 9.13e-77 . . . . 4708 1 24 no REF NP_001079057 . "Wilms tumor protein homolog A [Xenopus laevis]" . . . . . 100.00 409 98.32 100.00 1.35e-78 . . . . 4708 1 25 no REF NP_001079336 . "Wilms tumor protein homolog B [Xenopus laevis]" . . . . . 100.00 407 99.16 100.00 1.03e-78 . . . . 4708 1 26 no REF NP_001135625 . "Wilms tumor protein homolog [Xenopus (Silurana) tropicalis]" . . . . . 100.00 413 98.32 100.00 1.50e-78 . . . . 4708 1 27 no SP B5DE03 . "RecName: Full=Wilms tumor protein homolog" . . . . . 100.00 413 98.32 100.00 1.50e-78 . . . . 4708 1 28 no SP O62651 . "RecName: Full=Wilms tumor protein homolog" . . . . . 101.68 449 97.52 97.52 9.13e-77 . . . . 4708 1 29 no SP P19544 . "RecName: Full=Wilms tumor protein; AltName: Full=WT33" . . . . . 101.68 449 97.52 97.52 1.06e-76 . . . . 4708 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 . . . . 4708 1 31 no TPG DAA21902 . "TPA: Wilms tumor 1-like [Bos taurus]" . . . . . 99.16 877 100.00 100.00 3.87e-76 . . . . 4708 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID WT1 common 4708 1 WT1-KTS variant 4708 1 WT1-KTS abbreviation 4708 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 . ALA . 4708 1 2 . SER . 4708 1 3 . GLU . 4708 1 4 . LYS . 4708 1 5 . ARG . 4708 1 6 . PRO . 4708 1 7 . PHE . 4708 1 8 . MET . 4708 1 9 . CYS . 4708 1 10 . ALA . 4708 1 11 . TYR . 4708 1 12 . PRO . 4708 1 13 . GLY . 4708 1 14 . CYS . 4708 1 15 . ASN . 4708 1 16 . LYS . 4708 1 17 . ARG . 4708 1 18 . TYR . 4708 1 19 . PHE . 4708 1 20 . LYS . 4708 1 21 . LEU . 4708 1 22 . SER . 4708 1 23 . HIS . 4708 1 24 . LEU . 4708 1 25 . GLN . 4708 1 26 . MET . 4708 1 27 . HIS . 4708 1 28 . SER . 4708 1 29 . ARG . 4708 1 30 . LYS . 4708 1 31 . HIS . 4708 1 32 . THR . 4708 1 33 . GLY . 4708 1 34 . GLU . 4708 1 35 . LYS . 4708 1 36 . PRO . 4708 1 37 . TYR . 4708 1 38 . GLN . 4708 1 39 . CYS . 4708 1 40 . ASP . 4708 1 41 . PHE . 4708 1 42 . LYS . 4708 1 43 . ASP . 4708 1 44 . CYS . 4708 1 45 . GLU . 4708 1 46 . ARG . 4708 1 47 . ARG . 4708 1 48 . PHE . 4708 1 49 . SER . 4708 1 50 . ARG . 4708 1 51 . SER . 4708 1 52 . ASP . 4708 1 53 . GLN . 4708 1 54 . LEU . 4708 1 55 . LYS . 4708 1 56 . ARG . 4708 1 57 . HIS . 4708 1 58 . GLN . 4708 1 59 . ARG . 4708 1 60 . ARG . 4708 1 61 . HIS . 4708 1 62 . THR . 4708 1 63 . GLY . 4708 1 64 . VAL . 4708 1 65 . LYS . 4708 1 66 . PRO . 4708 1 67 . PHE . 4708 1 68 . GLN . 4708 1 69 . CYS . 4708 1 70 . LYS . 4708 1 71 . THR . 4708 1 72 . CYS . 4708 1 73 . GLN . 4708 1 74 . ARG . 4708 1 75 . LYS . 4708 1 76 . PHE . 4708 1 77 . SER . 4708 1 78 . ARG . 4708 1 79 . SER . 4708 1 80 . ASP . 4708 1 81 . HIS . 4708 1 82 . LEU . 4708 1 83 . LYS . 4708 1 84 . THR . 4708 1 85 . HIS . 4708 1 86 . THR . 4708 1 87 . ARG . 4708 1 88 . THR . 4708 1 89 . HIS . 4708 1 90 . THR . 4708 1 91 . GLY . 4708 1 92 . GLU . 4708 1 93 . LYS . 4708 1 94 . PRO . 4708 1 95 . PHE . 4708 1 96 . SER . 4708 1 97 . CYS . 4708 1 98 . ARG . 4708 1 99 . TRP . 4708 1 100 . PRO . 4708 1 101 . SER . 4708 1 102 . CYS . 4708 1 103 . GLN . 4708 1 104 . LYS . 4708 1 105 . LYS . 4708 1 106 . PHE . 4708 1 107 . ALA . 4708 1 108 . ARG . 4708 1 109 . SER . 4708 1 110 . ASP . 4708 1 111 . GLU . 4708 1 112 . LEU . 4708 1 113 . VAL . 4708 1 114 . ARG . 4708 1 115 . HIS . 4708 1 116 . HIS . 4708 1 117 . ASN . 4708 1 118 . MET . 4708 1 119 . HIS . 4708 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 4708 1 . SER 2 2 4708 1 . GLU 3 3 4708 1 . LYS 4 4 4708 1 . ARG 5 5 4708 1 . PRO 6 6 4708 1 . PHE 7 7 4708 1 . MET 8 8 4708 1 . CYS 9 9 4708 1 . ALA 10 10 4708 1 . TYR 11 11 4708 1 . PRO 12 12 4708 1 . GLY 13 13 4708 1 . CYS 14 14 4708 1 . ASN 15 15 4708 1 . LYS 16 16 4708 1 . ARG 17 17 4708 1 . TYR 18 18 4708 1 . PHE 19 19 4708 1 . LYS 20 20 4708 1 . LEU 21 21 4708 1 . SER 22 22 4708 1 . HIS 23 23 4708 1 . LEU 24 24 4708 1 . GLN 25 25 4708 1 . MET 26 26 4708 1 . HIS 27 27 4708 1 . SER 28 28 4708 1 . ARG 29 29 4708 1 . LYS 30 30 4708 1 . HIS 31 31 4708 1 . THR 32 32 4708 1 . GLY 33 33 4708 1 . GLU 34 34 4708 1 . LYS 35 35 4708 1 . PRO 36 36 4708 1 . TYR 37 37 4708 1 . GLN 38 38 4708 1 . CYS 39 39 4708 1 . ASP 40 40 4708 1 . PHE 41 41 4708 1 . LYS 42 42 4708 1 . ASP 43 43 4708 1 . CYS 44 44 4708 1 . GLU 45 45 4708 1 . ARG 46 46 4708 1 . ARG 47 47 4708 1 . PHE 48 48 4708 1 . SER 49 49 4708 1 . ARG 50 50 4708 1 . SER 51 51 4708 1 . ASP 52 52 4708 1 . GLN 53 53 4708 1 . LEU 54 54 4708 1 . LYS 55 55 4708 1 . ARG 56 56 4708 1 . HIS 57 57 4708 1 . GLN 58 58 4708 1 . ARG 59 59 4708 1 . ARG 60 60 4708 1 . HIS 61 61 4708 1 . THR 62 62 4708 1 . GLY 63 63 4708 1 . VAL 64 64 4708 1 . LYS 65 65 4708 1 . PRO 66 66 4708 1 . PHE 67 67 4708 1 . GLN 68 68 4708 1 . CYS 69 69 4708 1 . LYS 70 70 4708 1 . THR 71 71 4708 1 . CYS 72 72 4708 1 . GLN 73 73 4708 1 . ARG 74 74 4708 1 . LYS 75 75 4708 1 . PHE 76 76 4708 1 . SER 77 77 4708 1 . ARG 78 78 4708 1 . SER 79 79 4708 1 . ASP 80 80 4708 1 . HIS 81 81 4708 1 . LEU 82 82 4708 1 . LYS 83 83 4708 1 . THR 84 84 4708 1 . HIS 85 85 4708 1 . THR 86 86 4708 1 . ARG 87 87 4708 1 . THR 88 88 4708 1 . HIS 89 89 4708 1 . THR 90 90 4708 1 . GLY 91 91 4708 1 . GLU 92 92 4708 1 . LYS 93 93 4708 1 . PRO 94 94 4708 1 . PHE 95 95 4708 1 . SER 96 96 4708 1 . CYS 97 97 4708 1 . ARG 98 98 4708 1 . TRP 99 99 4708 1 . PRO 100 100 4708 1 . SER 101 101 4708 1 . CYS 102 102 4708 1 . GLN 103 103 4708 1 . LYS 104 104 4708 1 . LYS 105 105 4708 1 . PHE 106 106 4708 1 . ALA 107 107 4708 1 . ARG 108 108 4708 1 . SER 109 109 4708 1 . ASP 110 110 4708 1 . GLU 111 111 4708 1 . LEU 112 112 4708 1 . VAL 113 113 4708 1 . ARG 114 114 4708 1 . HIS 115 115 4708 1 . HIS 116 116 4708 1 . ASN 117 117 4708 1 . MET 118 118 4708 1 . HIS 119 119 4708 1 stop_ save_ save_DNA_1 _Entity.Sf_category entity _Entity.Sf_framecode DNA_1 _Entity.Entry_ID 4708 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'DNA strand 1' _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 CGCGGGGGCGTCTG _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DNA strand 1' common 4708 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 . DC . 4708 2 2 . DG . 4708 2 3 . DC . 4708 2 4 . DG . 4708 2 5 . DG . 4708 2 6 . DG . 4708 2 7 . DG . 4708 2 8 . DG . 4708 2 9 . DC . 4708 2 10 . DG . 4708 2 11 . DT . 4708 2 12 . DC . 4708 2 13 . DT . 4708 2 14 . DG . 4708 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 . DC 1 1 4708 2 . DG 2 2 4708 2 . DC 3 3 4708 2 . DG 4 4 4708 2 . DG 5 5 4708 2 . DG 6 6 4708 2 . DG 7 7 4708 2 . DG 8 8 4708 2 . DC 9 9 4708 2 . DG 10 10 4708 2 . DT 11 11 4708 2 . DC 12 12 4708 2 . DT 13 13 4708 2 . DG 14 14 4708 2 stop_ save_ save_DNA_2 _Entity.Sf_category entity _Entity.Sf_framecode DNA_2 _Entity.Entry_ID 4708 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name 'DNA strand 2' _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 CAGACGCCCCCGCG _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _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 . _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 'DNA strand 2' common 4708 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 . DC . 4708 3 2 . DA . 4708 3 3 . DG . 4708 3 4 . DA . 4708 3 5 . DC . 4708 3 6 . DG . 4708 3 7 . DC . 4708 3 8 . DC . 4708 3 9 . DC . 4708 3 10 . DC . 4708 3 11 . DC . 4708 3 12 . DG . 4708 3 13 . DC . 4708 3 14 . DG . 4708 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 4708 3 . DA 2 2 4708 3 . DG 3 3 4708 3 . DA 4 4 4708 3 . DC 5 5 4708 3 . DG 6 6 4708 3 . DC 7 7 4708 3 . DC 8 8 4708 3 . DC 9 9 4708 3 . DC 10 10 4708 3 . DC 11 11 4708 3 . DG 12 12 4708 3 . DC 13 13 4708 3 . DG 14 14 4708 3 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 4708 _Entity.ID 4 _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 4 _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 . 4708 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 4708 _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 $WT1-KTS . 9606 organism . 'Homo Sapiens' Human . . Eukaryota . Homo Sapiens . . . . . . . . . . . . cytoplasm . . . wt1 . . . . 4708 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 4708 _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 $WT1-KTS . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21 . . . . . . . . . . . . . . . PET21 . . . . . . 4708 1 2 2 $DNA_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'using the phosphoramidite method' . . 4708 1 3 3 $DNA_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'using the phosphoramidite method' . . 4708 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 4708 _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 no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _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 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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 18 15:41:30 2011 ; _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 [Zn+2] SMILES ACDLabs 10.04 4708 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 4708 ZN [Zn++] SMILES CACTVS 3.341 4708 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4708 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 4708 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 4708 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 4708 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 4708 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4708 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 . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4708 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_WT1-DNA_complex _Sample.Sf_category sample _Sample.Sf_framecode WT1-DNA_complex _Sample.Entry_ID 4708 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'WT1 complexes with DNA' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 '[U-95% 13C; U-95% 15N]' . . 1 $WT1-KTS . . . 0.15 0.3 mM . . . . 4708 1 2 'DNA strand 1' . . . 2 $DNA_1 . . . 0.15 0.3 mM . . . . 4708 1 3 'DNA strand 2' . . . 3 $DNA_2 . . . 0.15 0.3 mM . . . . 4708 1 stop_ save_ ####################### # Sample conditions # ####################### save_Conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Conditions _Sample_condition_list.Entry_ID 4708 _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 pH 6.70 0.05 n/a 4708 1 temperature 310 0.3 K 4708 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4708 _Software.ID 1 _Software.Name FELIX _Software.Version '95, 97' _Software.Details 'In-house macros programmed in FELIX command language utilized' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'processing, peakpicking, analysis' 4708 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4708 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Nalorac 8mm Probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4708 _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 NMR_spectrometer Bruker DRX . 600 'Nalorac 8mm Probe' . . 4708 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 4708 _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 15N-HSQC . . . . . . . . . . . 1 $WT1-DNA_complex . . . 1 $Conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4708 1 2 HNCA . . . . . . . . . . . 1 $WT1-DNA_complex . . . 1 $Conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4708 1 3 HN(CO)CA . . . . . . . . . . . 1 $WT1-DNA_complex . . . 1 $Conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4708 1 4 HNCACB . . . . . . . . . . . 1 $WT1-DNA_complex . . . 1 $Conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4708 1 5 CBCA(CO)NH . . . . . . . . . . . 1 $WT1-DNA_complex . . . 1 $Conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4708 1 6 HNCO . . . . . . . . . . . 1 $WT1-DNA_complex . . . 1 $Conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4708 1 7 HCACO(CA)NH . . . . . . . . . . . 1 $WT1-DNA_complex . . . 1 $Conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4708 1 8 'HNCACB (deuterium decoupling)' . . . . . . . . . . . 1 $WT1-DNA_complex . . . 1 $Conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4708 1 9 'HN(CO)CACB (deuterium decoupling)' . . . . . . . . . . . 1 $WT1-DNA_complex . . . 1 $Conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4708 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4708 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 15N-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4708 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4708 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4708 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4708 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4708 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4708 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HCACO(CA)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4708 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 'HNCACB (deuterium decoupling)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4708 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name 'HN(CO)CACB (deuterium decoupling)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4708 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct . internal . . . . . . . . 4708 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4708 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4708 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_chemical_shift_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4708 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $WT1-DNA_complex . 4708 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 2 2 SER CA C 13 58.0 0.1 . 1 . . . . . . . . 4708 1 2 . 1 1 2 2 SER CB C 13 63.3 0.1 . 1 . . . . . . . . 4708 1 3 . 1 1 3 3 GLU H H 1 8.55 0.03 . 1 . . . . . . . . 4708 1 4 . 1 1 3 3 GLU CA C 13 55.9 0.1 . 1 . . . . . . . . 4708 1 5 . 1 1 3 3 GLU CB C 13 29.4 0.1 . 1 . . . . . . . . 4708 1 6 . 1 1 3 3 GLU N N 15 123.3 0.1 . 1 . . . . . . . . 4708 1 7 . 1 1 4 4 LYS H H 1 8.37 0.03 . 1 . . . . . . . . 4708 1 8 . 1 1 4 4 LYS CA C 13 55.8 0.1 . 1 . . . . . . . . 4708 1 9 . 1 1 4 4 LYS CB C 13 31.8 0.1 . 1 . . . . . . . . 4708 1 10 . 1 1 4 4 LYS N N 15 123.1 0.1 . 1 . . . . . . . . 4708 1 11 . 1 1 5 5 ARG H H 1 8.25 0.03 . 1 . . . . . . . . 4708 1 12 . 1 1 5 5 ARG CA C 13 52.6 0.1 . 1 . . . . . . . . 4708 1 13 . 1 1 5 5 ARG CB C 13 29.8 0.1 . 1 . . . . . . . . 4708 1 14 . 1 1 5 5 ARG N N 15 121.5 0.1 . 1 . . . . . . . . 4708 1 15 . 1 1 6 6 PRO CA C 13 63.0 0.1 . 1 . . . . . . . . 4708 1 16 . 1 1 6 6 PRO CB C 13 31.3 0.1 . 1 . . . . . . . . 4708 1 17 . 1 1 7 7 PHE H H 1 7.88 0.03 . 1 . . . . . . . . 4708 1 18 . 1 1 7 7 PHE CA C 13 56.9 0.1 . 1 . . . . . . . . 4708 1 19 . 1 1 7 7 PHE CB C 13 38.3 0.1 . 1 . . . . . . . . 4708 1 20 . 1 1 7 7 PHE N N 15 117.3 0.1 . 1 . . . . . . . . 4708 1 21 . 1 1 8 8 MET H H 1 8.65 0.03 . 1 . . . . . . . . 4708 1 22 . 1 1 8 8 MET CA C 13 53.8 0.1 . 1 . . . . . . . . 4708 1 23 . 1 1 8 8 MET CB C 13 34.2 0.1 . 1 . . . . . . . . 4708 1 24 . 1 1 8 8 MET N N 15 124.3 0.1 . 1 . . . . . . . . 4708 1 25 . 1 1 9 9 CYS H H 1 8.72 0.03 . 1 . . . . . . . . 4708 1 26 . 1 1 9 9 CYS CA C 13 60.7 0.1 . 1 . . . . . . . . 4708 1 27 . 1 1 9 9 CYS CB C 13 29.4 0.1 . 1 . . . . . . . . 4708 1 28 . 1 1 9 9 CYS N N 15 127.4 0.1 . 1 . . . . . . . . 4708 1 29 . 1 1 10 10 ALA H H 1 8.79 0.03 . 1 . . . . . . . . 4708 1 30 . 1 1 10 10 ALA CA C 13 51.4 0.1 . 1 . . . . . . . . 4708 1 31 . 1 1 10 10 ALA CB C 13 18.5 0.1 . 1 . . . . . . . . 4708 1 32 . 1 1 10 10 ALA N N 15 131.7 0.1 . 1 . . . . . . . . 4708 1 33 . 1 1 11 11 TYR H H 1 9.10 0.03 . 1 . . . . . . . . 4708 1 34 . 1 1 11 11 TYR CA C 13 57.6 0.1 . 1 . . . . . . . . 4708 1 35 . 1 1 11 11 TYR CB C 13 37.9 0.1 . 1 . . . . . . . . 4708 1 36 . 1 1 11 11 TYR N N 15 127.9 0.1 . 1 . . . . . . . . 4708 1 37 . 1 1 12 12 PRO CA C 13 63.7 0.1 . 1 . . . . . . . . 4708 1 38 . 1 1 12 12 PRO CB C 13 30.1 0.1 . 1 . . . . . . . . 4708 1 39 . 1 1 13 13 GLY H H 1 8.77 0.03 . 1 . . . . . . . . 4708 1 40 . 1 1 13 13 GLY CA C 13 44.7 0.1 . 1 . . . . . . . . 4708 1 41 . 1 1 13 13 GLY N N 15 112.5 0.1 . 1 . . . . . . . . 4708 1 42 . 1 1 14 14 CYS H H 1 8.09 0.03 . 1 . . . . . . . . 4708 1 43 . 1 1 14 14 CYS CA C 13 60.5 0.1 . 1 . . . . . . . . 4708 1 44 . 1 1 14 14 CYS CB C 13 29.7 0.1 . 1 . . . . . . . . 4708 1 45 . 1 1 14 14 CYS N N 15 123.6 0.1 . 1 . . . . . . . . 4708 1 46 . 1 1 15 15 ASN H H 1 8.68 0.03 . 1 . . . . . . . . 4708 1 47 . 1 1 15 15 ASN CA C 13 53.0 0.1 . 1 . . . . . . . . 4708 1 48 . 1 1 15 15 ASN CB C 13 37.8 0.1 . 1 . . . . . . . . 4708 1 49 . 1 1 15 15 ASN N N 15 116.1 0.1 . 1 . . . . . . . . 4708 1 50 . 1 1 16 16 LYS H H 1 8.05 0.03 . 1 . . . . . . . . 4708 1 51 . 1 1 16 16 LYS CA C 13 56.6 0.1 . 1 . . . . . . . . 4708 1 52 . 1 1 16 16 LYS CB C 13 31.7 0.1 . 1 . . . . . . . . 4708 1 53 . 1 1 16 16 LYS N N 15 121.3 0.1 . 1 . . . . . . . . 4708 1 54 . 1 1 17 17 ARG H H 1 7.69 0.03 . 1 . . . . . . . . 4708 1 55 . 1 1 17 17 ARG CA C 13 53.7 0.1 . 1 . . . . . . . . 4708 1 56 . 1 1 17 17 ARG CB C 13 32.7 0.1 . 1 . . . . . . . . 4708 1 57 . 1 1 17 17 ARG N N 15 117.6 0.1 . 1 . . . . . . . . 4708 1 58 . 1 1 18 18 TYR H H 1 8.74 0.03 . 1 . . . . . . . . 4708 1 59 . 1 1 18 18 TYR CA C 13 57.6 0.1 . 1 . . . . . . . . 4708 1 60 . 1 1 18 18 TYR CB C 13 43.2 0.1 . 1 . . . . . . . . 4708 1 61 . 1 1 18 18 TYR N N 15 117.4 0.1 . 1 . . . . . . . . 4708 1 62 . 1 1 19 19 PHE H H 1 9.93 0.03 . 1 . . . . . . . . 4708 1 63 . 1 1 19 19 PHE CA C 13 59.6 0.1 . 1 . . . . . . . . 4708 1 64 . 1 1 19 19 PHE CB C 13 39.6 0.1 . 1 . . . . . . . . 4708 1 65 . 1 1 19 19 PHE N N 15 118.9 0.1 . 1 . . . . . . . . 4708 1 66 . 1 1 20 20 LYS H H 1 7.08 0.03 . 1 . . . . . . . . 4708 1 67 . 1 1 20 20 LYS CA C 13 53.6 0.1 . 1 . . . . . . . . 4708 1 68 . 1 1 20 20 LYS CB C 13 34.1 0.1 . 1 . . . . . . . . 4708 1 69 . 1 1 20 20 LYS N N 15 114.5 0.1 . 1 . . . . . . . . 4708 1 70 . 1 1 21 21 LEU H H 1 8.18 0.03 . 1 . . . . . . . . 4708 1 71 . 1 1 21 21 LEU CA C 13 56.8 0.1 . 1 . . . . . . . . 4708 1 72 . 1 1 21 21 LEU CB C 13 39.4 0.1 . 1 . . . . . . . . 4708 1 73 . 1 1 21 21 LEU N N 15 126.9 0.1 . 1 . . . . . . . . 4708 1 74 . 1 1 22 22 SER H H 1 8.33 0.03 . 1 . . . . . . . . 4708 1 75 . 1 1 22 22 SER CA C 13 60.2 0.1 . 1 . . . . . . . . 4708 1 76 . 1 1 22 22 SER N N 15 113.1 0.1 . 1 . . . . . . . . 4708 1 77 . 1 1 23 23 HIS H H 1 6.57 0.03 . 1 . . . . . . . . 4708 1 78 . 1 1 23 23 HIS CA C 13 56.2 0.1 . 1 . . . . . . . . 4708 1 79 . 1 1 23 23 HIS CB C 13 30.8 0.1 . 1 . . . . . . . . 4708 1 80 . 1 1 23 23 HIS N N 15 121.0 0.1 . 1 . . . . . . . . 4708 1 81 . 1 1 24 24 LEU H H 1 7.10 0.03 . 1 . . . . . . . . 4708 1 82 . 1 1 24 24 LEU CA C 13 57.0 0.1 . 1 . . . . . . . . 4708 1 83 . 1 1 24 24 LEU CB C 13 39.2 0.1 . 1 . . . . . . . . 4708 1 84 . 1 1 24 24 LEU N N 15 121.5 0.1 . 1 . . . . . . . . 4708 1 85 . 1 1 25 25 GLN H H 1 8.66 0.03 . 1 . . . . . . . . 4708 1 86 . 1 1 25 25 GLN CA C 13 58.5 0.1 . 1 . . . . . . . . 4708 1 87 . 1 1 25 25 GLN CB C 13 27.0 0.1 . 1 . . . . . . . . 4708 1 88 . 1 1 25 25 GLN N N 15 119.5 0.1 . 1 . . . . . . . . 4708 1 89 . 1 1 26 26 MET H H 1 7.78 0.03 . 1 . . . . . . . . 4708 1 90 . 1 1 26 26 MET CA C 13 58.0 0.1 . 1 . . . . . . . . 4708 1 91 . 1 1 26 26 MET CB C 13 31.4 0.1 . 1 . . . . . . . . 4708 1 92 . 1 1 26 26 MET N N 15 117.9 0.1 . 1 . . . . . . . . 4708 1 93 . 1 1 27 27 HIS H H 1 7.73 0.03 . 1 . . . . . . . . 4708 1 94 . 1 1 27 27 HIS CA C 13 58.5 0.1 . 1 . . . . . . . . 4708 1 95 . 1 1 27 27 HIS CB C 13 27.5 0.1 . 1 . . . . . . . . 4708 1 96 . 1 1 27 27 HIS N N 15 120.2 0.1 . 1 . . . . . . . . 4708 1 97 . 1 1 28 28 SER H H 1 8.71 0.03 . 1 . . . . . . . . 4708 1 98 . 1 1 28 28 SER CA C 13 61.7 0.1 . 1 . . . . . . . . 4708 1 99 . 1 1 28 28 SER CB C 13 62.8 0.1 . 1 . . . . . . . . 4708 1 100 . 1 1 28 28 SER N N 15 113.3 0.1 . 1 . . . . . . . . 4708 1 101 . 1 1 29 29 ARG H H 1 7.18 0.03 . 1 . . . . . . . . 4708 1 102 . 1 1 29 29 ARG CA C 13 57.8 0.1 . 1 . . . . . . . . 4708 1 103 . 1 1 29 29 ARG CB C 13 28.5 0.1 . 1 . . . . . . . . 4708 1 104 . 1 1 29 29 ARG N N 15 119.8 0.1 . 1 . . . . . . . . 4708 1 105 . 1 1 30 30 LYS H H 1 8.03 0.03 . 1 . . . . . . . . 4708 1 106 . 1 1 30 30 LYS CA C 13 57.6 0.1 . 1 . . . . . . . . 4708 1 107 . 1 1 30 30 LYS CB C 13 30.3 0.1 . 1 . . . . . . . . 4708 1 108 . 1 1 30 30 LYS N N 15 119.5 0.1 . 1 . . . . . . . . 4708 1 109 . 1 1 31 31 HIS H H 1 7.08 0.03 . 1 . . . . . . . . 4708 1 110 . 1 1 31 31 HIS CA C 13 55.1 0.1 . 1 . . . . . . . . 4708 1 111 . 1 1 31 31 HIS CB C 13 27.6 0.1 . 1 . . . . . . . . 4708 1 112 . 1 1 31 31 HIS N N 15 114.4 0.1 . 1 . . . . . . . . 4708 1 113 . 1 1 32 32 THR H H 1 7.92 0.03 . 1 . . . . . . . . 4708 1 114 . 1 1 32 32 THR CA C 13 61.9 0.1 . 1 . . . . . . . . 4708 1 115 . 1 1 32 32 THR CB C 13 69.5 0.1 . 1 . . . . . . . . 4708 1 116 . 1 1 32 32 THR N N 15 107.1 0.1 . 1 . . . . . . . . 4708 1 117 . 1 1 33 33 GLY H H 1 8.00 0.03 . 1 . . . . . . . . 4708 1 118 . 1 1 33 33 GLY CA C 13 44.9 0.1 . 1 . . . . . . . . 4708 1 119 . 1 1 33 33 GLY N N 15 109.7 0.1 . 1 . . . . . . . . 4708 1 120 . 1 1 34 34 GLU H H 1 7.77 0.03 . 1 . . . . . . . . 4708 1 121 . 1 1 34 34 GLU CA C 13 56.5 0.1 . 1 . . . . . . . . 4708 1 122 . 1 1 34 34 GLU CB C 13 29.7 0.1 . 1 . . . . . . . . 4708 1 123 . 1 1 34 34 GLU N N 15 120.4 0.1 . 1 . . . . . . . . 4708 1 124 . 1 1 35 35 LYS H H 1 8.52 0.03 . 1 . . . . . . . . 4708 1 125 . 1 1 35 35 LYS CA C 13 53.1 0.1 . 1 . . . . . . . . 4708 1 126 . 1 1 35 35 LYS CB C 13 32.7 0.1 . 1 . . . . . . . . 4708 1 127 . 1 1 35 35 LYS N N 15 123.0 0.1 . 1 . . . . . . . . 4708 1 128 . 1 1 36 36 PRO CA C 13 63.1 0.1 . 1 . . . . . . . . 4708 1 129 . 1 1 36 36 PRO CB C 13 31.3 0.1 . 1 . . . . . . . . 4708 1 130 . 1 1 37 37 TYR H H 1 7.71 0.03 . 1 . . . . . . . . 4708 1 131 . 1 1 37 37 TYR CA C 13 56.9 0.1 . 1 . . . . . . . . 4708 1 132 . 1 1 37 37 TYR CB C 13 37.5 0.1 . 1 . . . . . . . . 4708 1 133 . 1 1 37 37 TYR N N 15 117.2 0.1 . 1 . . . . . . . . 4708 1 134 . 1 1 38 38 GLN H H 1 8.79 0.03 . 1 . . . . . . . . 4708 1 135 . 1 1 38 38 GLN CA C 13 53.8 0.1 . 1 . . . . . . . . 4708 1 136 . 1 1 38 38 GLN CB C 13 30.4 0.1 . 1 . . . . . . . . 4708 1 137 . 1 1 38 38 GLN N N 15 124.9 0.1 . 1 . . . . . . . . 4708 1 138 . 1 1 39 39 CYS H H 1 8.91 0.03 . 1 . . . . . . . . 4708 1 139 . 1 1 39 39 CYS CA C 13 61.2 0.1 . 1 . . . . . . . . 4708 1 140 . 1 1 39 39 CYS CB C 13 29.9 0.1 . 1 . . . . . . . . 4708 1 141 . 1 1 39 39 CYS N N 15 128.5 0.1 . 1 . . . . . . . . 4708 1 142 . 1 1 40 40 ASP H H 1 8.51 0.03 . 1 . . . . . . . . 4708 1 143 . 1 1 40 40 ASP CA C 13 53.0 0.1 . 1 . . . . . . . . 4708 1 144 . 1 1 40 40 ASP CB C 13 39.7 0.1 . 1 . . . . . . . . 4708 1 145 . 1 1 40 40 ASP N N 15 127.1 0.1 . 1 . . . . . . . . 4708 1 146 . 1 1 41 41 PHE H H 1 8.94 0.03 . 1 . . . . . . . . 4708 1 147 . 1 1 41 41 PHE CA C 13 59.1 0.1 . 1 . . . . . . . . 4708 1 148 . 1 1 41 41 PHE CB C 13 38.8 0.1 . 1 . . . . . . . . 4708 1 149 . 1 1 41 41 PHE N N 15 126.0 0.1 . 1 . . . . . . . . 4708 1 150 . 1 1 42 42 LYS H H 1 7.83 0.03 . 1 . . . . . . . . 4708 1 151 . 1 1 42 42 LYS CA C 13 57.7 0.1 . 1 . . . . . . . . 4708 1 152 . 1 1 42 42 LYS CB C 13 30.7 0.1 . 1 . . . . . . . . 4708 1 153 . 1 1 42 42 LYS N N 15 127.0 0.1 . 1 . . . . . . . . 4708 1 154 . 1 1 43 43 ASP H H 1 8.73 0.03 . 1 . . . . . . . . 4708 1 155 . 1 1 43 43 ASP CA C 13 55.3 0.1 . 1 . . . . . . . . 4708 1 156 . 1 1 43 43 ASP CB C 13 38.7 0.1 . 1 . . . . . . . . 4708 1 157 . 1 1 43 43 ASP N N 15 119.7 0.1 . 1 . . . . . . . . 4708 1 158 . 1 1 44 44 CYS H H 1 8.27 0.03 . 1 . . . . . . . . 4708 1 159 . 1 1 44 44 CYS CA C 13 60.8 0.1 . 1 . . . . . . . . 4708 1 160 . 1 1 44 44 CYS CB C 13 29.6 0.1 . 1 . . . . . . . . 4708 1 161 . 1 1 44 44 CYS N N 15 122.9 0.1 . 1 . . . . . . . . 4708 1 162 . 1 1 45 45 GLU H H 1 8.52 0.03 . 1 . . . . . . . . 4708 1 163 . 1 1 45 45 GLU CA C 13 55.6 0.1 . 1 . . . . . . . . 4708 1 164 . 1 1 45 45 GLU CB C 13 28.0 0.1 . 1 . . . . . . . . 4708 1 165 . 1 1 45 45 GLU N N 15 117.3 0.1 . 1 . . . . . . . . 4708 1 166 . 1 1 46 46 ARG H H 1 8.26 0.03 . 1 . . . . . . . . 4708 1 167 . 1 1 46 46 ARG CA C 13 57.0 0.1 . 1 . . . . . . . . 4708 1 168 . 1 1 46 46 ARG CB C 13 29.6 0.1 . 1 . . . . . . . . 4708 1 169 . 1 1 46 46 ARG N N 15 122.3 0.1 . 1 . . . . . . . . 4708 1 170 . 1 1 47 47 ARG H H 1 7.80 0.03 . 1 . . . . . . . . 4708 1 171 . 1 1 47 47 ARG CA C 13 53.7 0.1 . 1 . . . . . . . . 4708 1 172 . 1 1 47 47 ARG CB C 13 32.4 0.1 . 1 . . . . . . . . 4708 1 173 . 1 1 47 47 ARG N N 15 118.5 0.1 . 1 . . . . . . . . 4708 1 174 . 1 1 48 48 PHE H H 1 8.84 0.03 . 1 . . . . . . . . 4708 1 175 . 1 1 48 48 PHE CA C 13 56.4 0.1 . 1 . . . . . . . . 4708 1 176 . 1 1 48 48 PHE CB C 13 43.6 0.1 . 1 . . . . . . . . 4708 1 177 . 1 1 48 48 PHE N N 15 115.9 0.1 . 1 . . . . . . . . 4708 1 178 . 1 1 49 49 SER H H 1 9.33 0.03 . 1 . . . . . . . . 4708 1 179 . 1 1 49 49 SER CA C 13 59.9 0.1 . 1 . . . . . . . . 4708 1 180 . 1 1 49 49 SER CB C 13 63.8 0.1 . 1 . . . . . . . . 4708 1 181 . 1 1 49 49 SER N N 15 116.3 0.1 . 1 . . . . . . . . 4708 1 182 . 1 1 50 50 ARG H H 1 7.30 0.03 . 1 . . . . . . . . 4708 1 183 . 1 1 50 50 ARG CA C 13 53.9 0.1 . 1 . . . . . . . . 4708 1 184 . 1 1 50 50 ARG CB C 13 34.6 0.1 . 1 . . . . . . . . 4708 1 185 . 1 1 50 50 ARG N N 15 117.3 0.1 . 1 . . . . . . . . 4708 1 186 . 1 1 51 51 SER H H 1 8.67 0.03 . 1 . . . . . . . . 4708 1 187 . 1 1 51 51 SER CA C 13 60.1 0.1 . 1 . . . . . . . . 4708 1 188 . 1 1 51 51 SER CB C 13 61.5 0.1 . 1 . . . . . . . . 4708 1 189 . 1 1 51 51 SER N N 15 120.0 0.1 . 1 . . . . . . . . 4708 1 190 . 1 1 52 52 ASP H H 1 8.82 0.03 . 1 . . . . . . . . 4708 1 191 . 1 1 52 52 ASP CA C 13 56.0 0.1 . 1 . . . . . . . . 4708 1 192 . 1 1 52 52 ASP CB C 13 38.3 0.1 . 1 . . . . . . . . 4708 1 193 . 1 1 52 52 ASP N N 15 120.8 0.1 . 1 . . . . . . . . 4708 1 194 . 1 1 53 53 GLN H H 1 6.98 0.03 . 1 . . . . . . . . 4708 1 195 . 1 1 53 53 GLN CA C 13 57.0 0.1 . 1 . . . . . . . . 4708 1 196 . 1 1 53 53 GLN CB C 13 28.5 0.1 . 1 . . . . . . . . 4708 1 197 . 1 1 53 53 GLN N N 15 121.5 0.1 . 1 . . . . . . . . 4708 1 198 . 1 1 54 54 LEU H H 1 6.90 0.03 . 1 . . . . . . . . 4708 1 199 . 1 1 54 54 LEU CA C 13 57.2 0.1 . 1 . . . . . . . . 4708 1 200 . 1 1 54 54 LEU CB C 13 38.9 0.1 . 1 . . . . . . . . 4708 1 201 . 1 1 54 54 LEU N N 15 121.0 0.1 . 1 . . . . . . . . 4708 1 202 . 1 1 55 55 LYS H H 1 8.09 0.03 . 1 . . . . . . . . 4708 1 203 . 1 1 55 55 LYS CA C 13 59.0 0.1 . 1 . . . . . . . . 4708 1 204 . 1 1 55 55 LYS CB C 13 30.9 0.1 . 1 . . . . . . . . 4708 1 205 . 1 1 55 55 LYS N N 15 118.7 0.1 . 1 . . . . . . . . 4708 1 206 . 1 1 56 56 ARG H H 1 7.84 0.03 . 1 . . . . . . . . 4708 1 207 . 1 1 56 56 ARG CA C 13 59.3 0.1 . 1 . . . . . . . . 4708 1 208 . 1 1 56 56 ARG CB C 13 30.1 0.1 . 1 . . . . . . . . 4708 1 209 . 1 1 56 56 ARG N N 15 119.5 0.1 . 1 . . . . . . . . 4708 1 210 . 1 1 57 57 HIS H H 1 7.70 0.03 . 1 . . . . . . . . 4708 1 211 . 1 1 57 57 HIS CA C 13 58.6 0.1 . 1 . . . . . . . . 4708 1 212 . 1 1 57 57 HIS CB C 13 27.7 0.1 . 1 . . . . . . . . 4708 1 213 . 1 1 57 57 HIS N N 15 119.7 0.1 . 1 . . . . . . . . 4708 1 214 . 1 1 58 58 GLN H H 1 8.56 0.03 . 1 . . . . . . . . 4708 1 215 . 1 1 58 58 GLN CA C 13 59.0 0.1 . 1 . . . . . . . . 4708 1 216 . 1 1 58 58 GLN CB C 13 27.5 0.1 . 1 . . . . . . . . 4708 1 217 . 1 1 58 58 GLN N N 15 115.9 0.1 . 1 . . . . . . . . 4708 1 218 . 1 1 59 59 ARG H H 1 7.35 0.03 . 1 . . . . . . . . 4708 1 219 . 1 1 59 59 ARG CA C 13 58.5 0.1 . 1 . . . . . . . . 4708 1 220 . 1 1 59 59 ARG CB C 13 28.0 0.1 . 1 . . . . . . . . 4708 1 221 . 1 1 59 59 ARG N N 15 117.2 0.1 . 1 . . . . . . . . 4708 1 222 . 1 1 60 60 ARG H H 1 8.02 0.03 . 1 . . . . . . . . 4708 1 223 . 1 1 60 60 ARG CA C 13 57.7 0.1 . 1 . . . . . . . . 4708 1 224 . 1 1 60 60 ARG CB C 13 28.5 0.1 . 1 . . . . . . . . 4708 1 225 . 1 1 60 60 ARG N N 15 120.1 0.1 . 1 . . . . . . . . 4708 1 226 . 1 1 61 61 HIS H H 1 7.08 0.03 . 1 . . . . . . . . 4708 1 227 . 1 1 61 61 HIS CA C 13 55.1 0.1 . 1 . . . . . . . . 4708 1 228 . 1 1 61 61 HIS CB C 13 27.6 0.1 . 1 . . . . . . . . 4708 1 229 . 1 1 61 61 HIS N N 15 114.4 0.1 . 1 . . . . . . . . 4708 1 230 . 1 1 62 62 THR H H 1 7.92 0.03 . 1 . . . . . . . . 4708 1 231 . 1 1 62 62 THR CA C 13 61.8 0.1 . 1 . . . . . . . . 4708 1 232 . 1 1 62 62 THR CB C 13 69.4 0.1 . 1 . . . . . . . . 4708 1 233 . 1 1 62 62 THR N N 15 107.1 0.1 . 1 . . . . . . . . 4708 1 234 . 1 1 63 63 GLY H H 1 7.93 0.03 . 1 . . . . . . . . 4708 1 235 . 1 1 63 63 GLY CA C 13 45.2 0.1 . 1 . . . . . . . . 4708 1 236 . 1 1 63 63 GLY N N 15 109.9 0.1 . 1 . . . . . . . . 4708 1 237 . 1 1 64 64 VAL H H 1 7.31 0.03 . 1 . . . . . . . . 4708 1 238 . 1 1 64 64 VAL CA C 13 63.3 0.1 . 1 . . . . . . . . 4708 1 239 . 1 1 64 64 VAL CB C 13 31.2 0.1 . 1 . . . . . . . . 4708 1 240 . 1 1 64 64 VAL N N 15 119.9 0.1 . 1 . . . . . . . . 4708 1 241 . 1 1 65 65 LYS H H 1 8.26 0.03 . 1 . . . . . . . . 4708 1 242 . 1 1 65 65 LYS CA C 13 52.9 0.1 . 1 . . . . . . . . 4708 1 243 . 1 1 65 65 LYS CB C 13 34.1 0.1 . 1 . . . . . . . . 4708 1 244 . 1 1 65 65 LYS N N 15 126.9 0.1 . 1 . . . . . . . . 4708 1 245 . 1 1 66 66 PRO CA C 13 62.4 0.1 . 1 . . . . . . . . 4708 1 246 . 1 1 66 66 PRO CB C 13 31.3 0.1 . 1 . . . . . . . . 4708 1 247 . 1 1 67 67 PHE H H 1 7.71 0.03 . 1 . . . . . . . . 4708 1 248 . 1 1 67 67 PHE CA C 13 56.3 0.1 . 1 . . . . . . . . 4708 1 249 . 1 1 67 67 PHE CB C 13 39.3 0.1 . 1 . . . . . . . . 4708 1 250 . 1 1 67 67 PHE N N 15 115.7 0.1 . 1 . . . . . . . . 4708 1 251 . 1 1 68 68 GLN H H 1 9.02 0.03 . 1 . . . . . . . . 4708 1 252 . 1 1 68 68 GLN CA C 13 54.1 0.1 . 1 . . . . . . . . 4708 1 253 . 1 1 68 68 GLN CB C 13 31.0 0.1 . 1 . . . . . . . . 4708 1 254 . 1 1 68 68 GLN N N 15 124.1 0.1 . 1 . . . . . . . . 4708 1 255 . 1 1 69 69 CYS H H 1 9.22 0.03 . 1 . . . . . . . . 4708 1 256 . 1 1 69 69 CYS CA C 13 59.0 0.1 . 1 . . . . . . . . 4708 1 257 . 1 1 69 69 CYS CB C 13 29.3 0.1 . 1 . . . . . . . . 4708 1 258 . 1 1 69 69 CYS N N 15 128.4 0.1 . 1 . . . . . . . . 4708 1 259 . 1 1 70 70 LYS H H 1 9.18 0.03 . 1 . . . . . . . . 4708 1 260 . 1 1 70 70 LYS CA C 13 57.6 0.1 . 1 . . . . . . . . 4708 1 261 . 1 1 70 70 LYS CB C 13 31.1 0.1 . 1 . . . . . . . . 4708 1 262 . 1 1 70 70 LYS N N 15 131.1 0.1 . 1 . . . . . . . . 4708 1 263 . 1 1 71 71 THR H H 1 8.87 0.03 . 1 . . . . . . . . 4708 1 264 . 1 1 71 71 THR CA C 13 65.3 0.1 . 1 . . . . . . . . 4708 1 265 . 1 1 71 71 THR CB C 13 68.4 0.1 . 1 . . . . . . . . 4708 1 266 . 1 1 71 71 THR N N 15 118.5 0.1 . 1 . . . . . . . . 4708 1 267 . 1 1 72 72 CYS H H 1 8.27 0.03 . 1 . . . . . . . . 4708 1 268 . 1 1 72 72 CYS CA C 13 58.0 0.1 . 1 . . . . . . . . 4708 1 269 . 1 1 72 72 CYS CB C 13 31.4 0.1 . 1 . . . . . . . . 4708 1 270 . 1 1 72 72 CYS N N 15 119.1 0.1 . 1 . . . . . . . . 4708 1 271 . 1 1 73 73 GLN H H 1 7.83 0.03 . 1 . . . . . . . . 4708 1 272 . 1 1 73 73 GLN CA C 13 58.0 0.1 . 1 . . . . . . . . 4708 1 273 . 1 1 73 73 GLN CB C 13 25.2 0.1 . 1 . . . . . . . . 4708 1 274 . 1 1 73 73 GLN N N 15 115.4 0.1 . 1 . . . . . . . . 4708 1 275 . 1 1 74 74 ARG H H 1 8.37 0.03 . 1 . . . . . . . . 4708 1 276 . 1 1 74 74 ARG CA C 13 57.8 0.1 . 1 . . . . . . . . 4708 1 277 . 1 1 74 74 ARG CB C 13 30.5 0.1 . 1 . . . . . . . . 4708 1 278 . 1 1 74 74 ARG N N 15 124.5 0.1 . 1 . . . . . . . . 4708 1 279 . 1 1 75 75 LYS H H 1 8.10 0.03 . 1 . . . . . . . . 4708 1 280 . 1 1 75 75 LYS CA C 13 54.7 0.1 . 1 . . . . . . . . 4708 1 281 . 1 1 75 75 LYS CB C 13 33.5 0.1 . 1 . . . . . . . . 4708 1 282 . 1 1 75 75 LYS N N 15 122.9 0.1 . 1 . . . . . . . . 4708 1 283 . 1 1 76 76 PHE H H 1 9.11 0.03 . 1 . . . . . . . . 4708 1 284 . 1 1 76 76 PHE CA C 13 56.8 0.1 . 1 . . . . . . . . 4708 1 285 . 1 1 76 76 PHE CB C 13 42.7 0.1 . 1 . . . . . . . . 4708 1 286 . 1 1 76 76 PHE N N 15 118.0 0.1 . 1 . . . . . . . . 4708 1 287 . 1 1 77 77 SER H H 1 9.71 0.03 . 1 . . . . . . . . 4708 1 288 . 1 1 77 77 SER CA C 13 59.6 0.1 . 1 . . . . . . . . 4708 1 289 . 1 1 77 77 SER CB C 13 64.1 0.1 . 1 . . . . . . . . 4708 1 290 . 1 1 77 77 SER N N 15 117.0 0.1 . 1 . . . . . . . . 4708 1 291 . 1 1 78 78 ARG H H 1 7.97 0.03 . 1 . . . . . . . . 4708 1 292 . 1 1 78 78 ARG CA C 13 54.4 0.1 . 1 . . . . . . . . 4708 1 293 . 1 1 78 78 ARG CB C 13 34.3 0.1 . 1 . . . . . . . . 4708 1 294 . 1 1 78 78 ARG N N 15 119.5 0.1 . 1 . . . . . . . . 4708 1 295 . 1 1 79 79 SER H H 1 8.21 0.03 . 1 . . . . . . . . 4708 1 296 . 1 1 79 79 SER CA C 13 59.5 0.1 . 1 . . . . . . . . 4708 1 297 . 1 1 79 79 SER CB C 13 61.2 0.1 . 1 . . . . . . . . 4708 1 298 . 1 1 79 79 SER N N 15 119.9 0.1 . 1 . . . . . . . . 4708 1 299 . 1 1 80 80 ASP H H 1 8.65 0.03 . 1 . . . . . . . . 4708 1 300 . 1 1 80 80 ASP CA C 13 55.4 0.1 . 1 . . . . . . . . 4708 1 301 . 1 1 80 80 ASP CB C 13 37.4 0.1 . 1 . . . . . . . . 4708 1 302 . 1 1 80 80 ASP N N 15 122.8 0.1 . 1 . . . . . . . . 4708 1 303 . 1 1 81 81 HIS H H 1 6.94 0.03 . 1 . . . . . . . . 4708 1 304 . 1 1 81 81 HIS CA C 13 54.5 0.1 . 1 . . . . . . . . 4708 1 305 . 1 1 81 81 HIS CB C 13 26.1 0.1 . 1 . . . . . . . . 4708 1 306 . 1 1 81 81 HIS N N 15 119.6 0.1 . 1 . . . . . . . . 4708 1 307 . 1 1 82 82 LEU H H 1 7.46 0.03 . 1 . . . . . . . . 4708 1 308 . 1 1 82 82 LEU CA C 13 57.4 0.1 . 1 . . . . . . . . 4708 1 309 . 1 1 82 82 LEU CB C 13 38.8 0.1 . 1 . . . . . . . . 4708 1 310 . 1 1 82 82 LEU N N 15 120.8 0.1 . 1 . . . . . . . . 4708 1 311 . 1 1 83 83 LYS H H 1 7.86 0.03 . 1 . . . . . . . . 4708 1 312 . 1 1 83 83 LYS CA C 13 59.7 0.1 . 1 . . . . . . . . 4708 1 313 . 1 1 83 83 LYS CB C 13 30.8 0.1 . 1 . . . . . . . . 4708 1 314 . 1 1 83 83 LYS N N 15 120.3 0.1 . 1 . . . . . . . . 4708 1 315 . 1 1 85 85 HIS H H 1 8.53 0.03 . 1 . . . . . . . . 4708 1 316 . 1 1 85 85 HIS CA C 13 59.6 0.1 . 1 . . . . . . . . 4708 1 317 . 1 1 85 85 HIS CB C 13 26.8 0.1 . 1 . . . . . . . . 4708 1 318 . 1 1 85 85 HIS N N 15 125.4 0.1 . 1 . . . . . . . . 4708 1 319 . 1 1 86 86 THR H H 1 8.69 0.03 . 1 . . . . . . . . 4708 1 320 . 1 1 86 86 THR CA C 13 66.8 0.1 . 1 . . . . . . . . 4708 1 321 . 1 1 86 86 THR CB C 13 68.5 0.1 . 1 . . . . . . . . 4708 1 322 . 1 1 86 86 THR N N 15 116.4 0.1 . 1 . . . . . . . . 4708 1 323 . 1 1 87 87 ARG H H 1 7.41 0.03 . 1 . . . . . . . . 4708 1 324 . 1 1 87 87 ARG CA C 13 58.5 0.1 . 1 . . . . . . . . 4708 1 325 . 1 1 87 87 ARG CB C 13 27.7 0.1 . 1 . . . . . . . . 4708 1 326 . 1 1 87 87 ARG N N 15 119.6 0.1 . 1 . . . . . . . . 4708 1 327 . 1 1 88 88 THR H H 1 8.16 0.03 . 1 . . . . . . . . 4708 1 328 . 1 1 88 88 THR CA C 13 64.2 0.1 . 1 . . . . . . . . 4708 1 329 . 1 1 88 88 THR CB C 13 68.0 0.1 . 1 . . . . . . . . 4708 1 330 . 1 1 88 88 THR N N 15 113.3 0.1 . 1 . . . . . . . . 4708 1 331 . 1 1 89 89 HIS H H 1 7.32 0.03 . 1 . . . . . . . . 4708 1 332 . 1 1 89 89 HIS CA C 13 55.2 0.1 . 1 . . . . . . . . 4708 1 333 . 1 1 89 89 HIS CB C 13 28.4 0.1 . 1 . . . . . . . . 4708 1 334 . 1 1 89 89 HIS N N 15 117.4 0.1 . 1 . . . . . . . . 4708 1 335 . 1 1 90 90 THR H H 1 7.94 0.03 . 1 . . . . . . . . 4708 1 336 . 1 1 90 90 THR CA C 13 61.9 0.1 . 1 . . . . . . . . 4708 1 337 . 1 1 90 90 THR CB C 13 69.5 0.1 . 1 . . . . . . . . 4708 1 338 . 1 1 90 90 THR N N 15 107.8 0.1 . 1 . . . . . . . . 4708 1 339 . 1 1 91 91 GLY H H 1 8.00 0.03 . 1 . . . . . . . . 4708 1 340 . 1 1 91 91 GLY CA C 13 44.9 0.1 . 1 . . . . . . . . 4708 1 341 . 1 1 91 91 GLY N N 15 109.7 0.1 . 1 . . . . . . . . 4708 1 342 . 1 1 92 92 GLU H H 1 7.60 0.03 . 1 . . . . . . . . 4708 1 343 . 1 1 92 92 GLU CA C 13 56.7 0.1 . 1 . . . . . . . . 4708 1 344 . 1 1 92 92 GLU CB C 13 29.4 0.1 . 1 . . . . . . . . 4708 1 345 . 1 1 92 92 GLU N N 15 121.4 0.1 . 1 . . . . . . . . 4708 1 346 . 1 1 93 93 LYS H H 1 8.32 0.03 . 1 . . . . . . . . 4708 1 347 . 1 1 93 93 LYS CA C 13 53.0 0.1 . 1 . . . . . . . . 4708 1 348 . 1 1 93 93 LYS CB C 13 33.7 0.1 . 1 . . . . . . . . 4708 1 349 . 1 1 93 93 LYS N N 15 126.0 0.1 . 1 . . . . . . . . 4708 1 350 . 1 1 94 94 PRO CA C 13 62.5 0.1 . 1 . . . . . . . . 4708 1 351 . 1 1 94 94 PRO CB C 13 31.3 0.1 . 1 . . . . . . . . 4708 1 352 . 1 1 95 95 PHE H H 1 7.78 0.03 . 1 . . . . . . . . 4708 1 353 . 1 1 95 95 PHE CA C 13 56.9 0.1 . 1 . . . . . . . . 4708 1 354 . 1 1 95 95 PHE CB C 13 38.8 0.1 . 1 . . . . . . . . 4708 1 355 . 1 1 95 95 PHE N N 15 116.7 0.1 . 1 . . . . . . . . 4708 1 356 . 1 1 96 96 SER H H 1 8.66 0.03 . 1 . . . . . . . . 4708 1 357 . 1 1 96 96 SER CA C 13 57.0 0.1 . 1 . . . . . . . . 4708 1 358 . 1 1 96 96 SER CB C 13 64.8 0.1 . 1 . . . . . . . . 4708 1 359 . 1 1 96 96 SER N N 15 119.3 0.1 . 1 . . . . . . . . 4708 1 360 . 1 1 97 97 CYS H H 1 8.54 0.03 . 1 . . . . . . . . 4708 1 361 . 1 1 97 97 CYS CA C 13 60.2 0.1 . 1 . . . . . . . . 4708 1 362 . 1 1 97 97 CYS CB C 13 29.8 0.1 . 1 . . . . . . . . 4708 1 363 . 1 1 97 97 CYS N N 15 125.9 0.1 . 1 . . . . . . . . 4708 1 364 . 1 1 98 98 ARG CA C 13 55.9 0.1 . 1 . . . . . . . . 4708 1 365 . 1 1 99 99 TRP H H 1 9.75 0.03 . 1 . . . . . . . . 4708 1 366 . 1 1 99 99 TRP CA C 13 56.4 0.1 . 1 . . . . . . . . 4708 1 367 . 1 1 99 99 TRP CB C 13 28.1 0.1 . 1 . . . . . . . . 4708 1 368 . 1 1 99 99 TRP N N 15 130.0 0.1 . 1 . . . . . . . . 4708 1 369 . 1 1 100 100 PRO CA C 13 64.1 0.1 . 1 . . . . . . . . 4708 1 370 . 1 1 101 101 SER H H 1 8.43 0.03 . 1 . . . . . . . . 4708 1 371 . 1 1 101 101 SER CA C 13 59.2 0.1 . 1 . . . . . . . . 4708 1 372 . 1 1 101 101 SER CB C 13 62.4 0.1 . 1 . . . . . . . . 4708 1 373 . 1 1 101 101 SER N N 15 112.8 0.1 . 1 . . . . . . . . 4708 1 374 . 1 1 102 102 CYS H H 1 8.23 0.03 . 1 . . . . . . . . 4708 1 375 . 1 1 102 102 CYS CA C 13 60.0 0.1 . 1 . . . . . . . . 4708 1 376 . 1 1 102 102 CYS CB C 13 30.9 0.1 . 1 . . . . . . . . 4708 1 377 . 1 1 102 102 CYS N N 15 125.7 0.1 . 1 . . . . . . . . 4708 1 378 . 1 1 103 103 GLN CA C 13 55.5 0.1 . 1 . . . . . . . . 4708 1 379 . 1 1 103 103 GLN CB C 13 27.5 0.1 . 1 . . . . . . . . 4708 1 380 . 1 1 104 104 LYS H H 1 8.27 0.03 . 1 . . . . . . . . 4708 1 381 . 1 1 104 104 LYS CA C 13 56.9 0.1 . 1 . . . . . . . . 4708 1 382 . 1 1 104 104 LYS CB C 13 31.4 0.1 . 1 . . . . . . . . 4708 1 383 . 1 1 104 104 LYS N N 15 122.3 0.1 . 1 . . . . . . . . 4708 1 384 . 1 1 105 105 LYS H H 1 7.39 0.03 . 1 . . . . . . . . 4708 1 385 . 1 1 105 105 LYS CA C 13 53.8 0.1 . 1 . . . . . . . . 4708 1 386 . 1 1 105 105 LYS CB C 13 34.7 0.1 . 1 . . . . . . . . 4708 1 387 . 1 1 105 105 LYS N N 15 119.0 0.1 . 1 . . . . . . . . 4708 1 388 . 1 1 106 106 PHE H H 1 8.81 0.03 . 1 . . . . . . . . 4708 1 389 . 1 1 106 106 PHE CA C 13 56.6 0.1 . 1 . . . . . . . . 4708 1 390 . 1 1 106 106 PHE CB C 13 43.6 0.1 . 1 . . . . . . . . 4708 1 391 . 1 1 106 106 PHE N N 15 115.7 0.1 . 1 . . . . . . . . 4708 1 392 . 1 1 107 107 ALA H H 1 9.31 0.03 . 1 . . . . . . . . 4708 1 393 . 1 1 107 107 ALA CA C 13 54.0 0.1 . 1 . . . . . . . . 4708 1 394 . 1 1 107 107 ALA CB C 13 19.1 0.1 . 1 . . . . . . . . 4708 1 395 . 1 1 107 107 ALA N N 15 123.6 0.1 . 1 . . . . . . . . 4708 1 396 . 1 1 108 108 ARG H H 1 7.98 0.03 . 1 . . . . . . . . 4708 1 397 . 1 1 108 108 ARG CA C 13 53.6 0.1 . 1 . . . . . . . . 4708 1 398 . 1 1 108 108 ARG CB C 13 34.6 0.1 . 1 . . . . . . . . 4708 1 399 . 1 1 108 108 ARG N N 15 113.7 0.1 . 1 . . . . . . . . 4708 1 400 . 1 1 109 109 SER H H 1 8.37 0.03 . 1 . . . . . . . . 4708 1 401 . 1 1 109 109 SER CA C 13 59.9 0.1 . 1 . . . . . . . . 4708 1 402 . 1 1 109 109 SER CB C 13 61.0 0.1 . 1 . . . . . . . . 4708 1 403 . 1 1 109 109 SER N N 15 120.3 0.1 . 1 . . . . . . . . 4708 1 404 . 1 1 110 110 ASP H H 1 8.56 0.03 . 1 . . . . . . . . 4708 1 405 . 1 1 110 110 ASP CA C 13 55.3 0.1 . 1 . . . . . . . . 4708 1 406 . 1 1 110 110 ASP CB C 13 38.8 0.1 . 1 . . . . . . . . 4708 1 407 . 1 1 110 110 ASP N N 15 118.5 0.1 . 1 . . . . . . . . 4708 1 408 . 1 1 111 111 GLU H H 1 6.96 0.03 . 1 . . . . . . . . 4708 1 409 . 1 1 111 111 GLU CA C 13 57.7 0.1 . 1 . . . . . . . . 4708 1 410 . 1 1 111 111 GLU CB C 13 29.8 0.1 . 1 . . . . . . . . 4708 1 411 . 1 1 111 111 GLU N N 15 120.8 0.1 . 1 . . . . . . . . 4708 1 412 . 1 1 112 112 LEU H H 1 6.71 0.03 . 1 . . . . . . . . 4708 1 413 . 1 1 112 112 LEU CA C 13 56.6 0.1 . 1 . . . . . . . . 4708 1 414 . 1 1 112 112 LEU CB C 13 39.3 0.1 . 1 . . . . . . . . 4708 1 415 . 1 1 112 112 LEU N N 15 120.9 0.1 . 1 . . . . . . . . 4708 1 416 . 1 1 113 113 VAL H H 1 7.57 0.03 . 1 . . . . . . . . 4708 1 417 . 1 1 113 113 VAL CA C 13 66.1 0.1 . 1 . . . . . . . . 4708 1 418 . 1 1 113 113 VAL CB C 13 30.9 0.1 . 1 . . . . . . . . 4708 1 419 . 1 1 113 113 VAL N N 15 119.2 0.1 . 1 . . . . . . . . 4708 1 420 . 1 1 114 114 ARG H H 1 7.22 0.03 . 1 . . . . . . . . 4708 1 421 . 1 1 114 114 ARG CA C 13 58.7 0.1 . 1 . . . . . . . . 4708 1 422 . 1 1 114 114 ARG CB C 13 29.4 0.1 . 1 . . . . . . . . 4708 1 423 . 1 1 114 114 ARG N N 15 117.4 0.1 . 1 . . . . . . . . 4708 1 424 . 1 1 115 115 HIS H H 1 7.46 0.03 . 1 . . . . . . . . 4708 1 425 . 1 1 115 115 HIS CA C 13 58.7 0.1 . 1 . . . . . . . . 4708 1 426 . 1 1 115 115 HIS CB C 13 28.2 0.1 . 1 . . . . . . . . 4708 1 427 . 1 1 115 115 HIS N N 15 117.4 0.1 . 1 . . . . . . . . 4708 1 428 . 1 1 116 116 HIS H H 1 9.04 0.03 . 1 . . . . . . . . 4708 1 429 . 1 1 116 116 HIS CA C 13 58.1 0.1 . 1 . . . . . . . . 4708 1 430 . 1 1 116 116 HIS CB C 13 28.5 0.1 . 1 . . . . . . . . 4708 1 431 . 1 1 116 116 HIS N N 15 119.1 0.1 . 1 . . . . . . . . 4708 1 432 . 1 1 117 117 ASN H H 1 7.65 0.03 . 1 . . . . . . . . 4708 1 433 . 1 1 117 117 ASN CA C 13 54.1 0.1 . 1 . . . . . . . . 4708 1 434 . 1 1 117 117 ASN CB C 13 37.5 0.1 . 1 . . . . . . . . 4708 1 435 . 1 1 117 117 ASN N N 15 115.5 0.1 . 1 . . . . . . . . 4708 1 436 . 1 1 118 118 MET H H 1 7.72 0.03 . 1 . . . . . . . . 4708 1 437 . 1 1 118 118 MET CA C 13 54.9 0.1 . 1 . . . . . . . . 4708 1 438 . 1 1 118 118 MET CB C 13 31.4 0.1 . 1 . . . . . . . . 4708 1 439 . 1 1 118 118 MET N N 15 117.6 0.1 . 1 . . . . . . . . 4708 1 440 . 1 1 119 119 HIS H H 1 6.88 0.03 . 1 . . . . . . . . 4708 1 441 . 1 1 119 119 HIS CA C 13 57.7 0.1 . 1 . . . . . . . . 4708 1 442 . 1 1 119 119 HIS CB C 13 27.7 0.1 . 1 . . . . . . . . 4708 1 443 . 1 1 119 119 HIS N N 15 124.5 0.1 . 1 . . . . . . . . 4708 1 stop_ save_