data_19540 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19540 _Entry.Title ; haddock model of MyT1 F4F5 - DNA complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-08 _Entry.Accession_date 2013-10-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Roland Gamsjaeger . . . 19540 2 Mitchell O'Connell . R . 19540 3 Liza Cubeddu . . . 19540 4 Nicholas Shepherd . E. . 19540 5 Jason Lowry . A. . 19540 6 Ann Kwan . H. . 19540 7 Marylene Vandevenne . . . 19540 8 Michael Swanton . K. . 19540 9 Jacqueline Matthews . M. . 19540 10 Joel Mackay . P. . 19540 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19540 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID MyT1 . 19540 NMR . 19540 'zinc finger' . 19540 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19540 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 115 19540 '15N chemical shifts' 51 19540 '1H chemical shifts' 51 19540 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 . . 2014-01-31 2013-10-08 update BMRB 'update entry citation' 19540 1 . . 2013-11-04 2013-10-08 original author 'original release' 19540 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19540 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24097990 _Citation.Full_citation . _Citation.Title 'A structural analysis of DNA binding by myelin transcription factor 1 double zinc fingers.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 49 _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 35180 _Citation.Page_last 35191 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Roland Gamsjaeger . . . 19540 1 2 Mitchell Cubeddu . R. . 19540 1 3 Liza Shepherd . . . 19540 1 4 Nicholas Lowry . E. . 19540 1 5 Jason Kwan . A. . 19540 1 6 Ann Vandevenne . H. . 19540 1 7 Marylene Swanton . . . 19540 1 8 Michael Matthews . K. . 19540 1 9 Jacqueline Mackay . M. . 19540 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19540 _Assembly.ID 1 _Assembly.Name 'MyT1 F4F5 - DNA complex' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Myelin transcription factor 1' 1 $entity_1 A . yes native no no . . . 19540 1 2 'DNA (26-MER)' 2 $DNA_26_mer B . no native no no . . . 19540 1 3 'ZINC ION_1' 3 $entity_ZN C . no native no no . . . 19540 1 4 'ZINC ION_2' 3 $entity_ZN D . no native no no . . . 19540 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19540 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSFDIKKELLTCPTPGC DGSGHITGNYASHRSLSGCP LADKSLRNLMAAHSADLKCP TPGCDGSGHITGNYASHRSL SGCPRAKKSGLRV ; _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 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.380 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MF8 . "Haddock Model Of Myt1 F4f5 - Dna Complex" . . . . . 100.00 93 100.00 100.00 3.10e-58 . . . . 19540 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 1 788 GLY . 19540 1 2 789 PRO . 19540 1 3 790 LEU . 19540 1 4 791 GLY . 19540 1 5 792 SER . 19540 1 6 793 PHE . 19540 1 7 794 ASP . 19540 1 8 795 ILE . 19540 1 9 796 LYS . 19540 1 10 797 LYS . 19540 1 11 798 GLU . 19540 1 12 799 LEU . 19540 1 13 800 LEU . 19540 1 14 801 THR . 19540 1 15 802 CYS . 19540 1 16 803 PRO . 19540 1 17 804 THR . 19540 1 18 805 PRO . 19540 1 19 806 GLY . 19540 1 20 807 CYS . 19540 1 21 808 ASP . 19540 1 22 809 GLY . 19540 1 23 810 SER . 19540 1 24 811 GLY . 19540 1 25 812 HIS . 19540 1 26 813 ILE . 19540 1 27 814 THR . 19540 1 28 815 GLY . 19540 1 29 816 ASN . 19540 1 30 817 TYR . 19540 1 31 818 ALA . 19540 1 32 819 SER . 19540 1 33 820 HIS . 19540 1 34 821 ARG . 19540 1 35 822 SER . 19540 1 36 823 LEU . 19540 1 37 824 SER . 19540 1 38 825 GLY . 19540 1 39 826 CYS . 19540 1 40 827 PRO . 19540 1 41 828 LEU . 19540 1 42 829 ALA . 19540 1 43 830 ASP . 19540 1 44 831 LYS . 19540 1 45 832 SER . 19540 1 46 833 LEU . 19540 1 47 834 ARG . 19540 1 48 835 ASN . 19540 1 49 836 LEU . 19540 1 50 837 MET . 19540 1 51 838 ALA . 19540 1 52 839 ALA . 19540 1 53 840 HIS . 19540 1 54 841 SER . 19540 1 55 842 ALA . 19540 1 56 843 ASP . 19540 1 57 844 LEU . 19540 1 58 845 LYS . 19540 1 59 846 CYS . 19540 1 60 847 PRO . 19540 1 61 848 THR . 19540 1 62 849 PRO . 19540 1 63 850 GLY . 19540 1 64 851 CYS . 19540 1 65 852 ASP . 19540 1 66 853 GLY . 19540 1 67 854 SER . 19540 1 68 855 GLY . 19540 1 69 856 HIS . 19540 1 70 857 ILE . 19540 1 71 858 THR . 19540 1 72 859 GLY . 19540 1 73 860 ASN . 19540 1 74 861 TYR . 19540 1 75 862 ALA . 19540 1 76 863 SER . 19540 1 77 864 HIS . 19540 1 78 865 ARG . 19540 1 79 866 SER . 19540 1 80 867 LEU . 19540 1 81 868 SER . 19540 1 82 869 GLY . 19540 1 83 870 CYS . 19540 1 84 871 PRO . 19540 1 85 872 ARG . 19540 1 86 873 ALA . 19540 1 87 874 LYS . 19540 1 88 875 LYS . 19540 1 89 876 SER . 19540 1 90 877 GLY . 19540 1 91 878 LEU . 19540 1 92 879 ARG . 19540 1 93 880 VAL . 19540 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 19540 1 . PRO 2 2 19540 1 . LEU 3 3 19540 1 . GLY 4 4 19540 1 . SER 5 5 19540 1 . PHE 6 6 19540 1 . ASP 7 7 19540 1 . ILE 8 8 19540 1 . LYS 9 9 19540 1 . LYS 10 10 19540 1 . GLU 11 11 19540 1 . LEU 12 12 19540 1 . LEU 13 13 19540 1 . THR 14 14 19540 1 . CYS 15 15 19540 1 . PRO 16 16 19540 1 . THR 17 17 19540 1 . PRO 18 18 19540 1 . GLY 19 19 19540 1 . CYS 20 20 19540 1 . ASP 21 21 19540 1 . GLY 22 22 19540 1 . SER 23 23 19540 1 . GLY 24 24 19540 1 . HIS 25 25 19540 1 . ILE 26 26 19540 1 . THR 27 27 19540 1 . GLY 28 28 19540 1 . ASN 29 29 19540 1 . TYR 30 30 19540 1 . ALA 31 31 19540 1 . SER 32 32 19540 1 . HIS 33 33 19540 1 . ARG 34 34 19540 1 . SER 35 35 19540 1 . LEU 36 36 19540 1 . SER 37 37 19540 1 . GLY 38 38 19540 1 . CYS 39 39 19540 1 . PRO 40 40 19540 1 . LEU 41 41 19540 1 . ALA 42 42 19540 1 . ASP 43 43 19540 1 . LYS 44 44 19540 1 . SER 45 45 19540 1 . LEU 46 46 19540 1 . ARG 47 47 19540 1 . ASN 48 48 19540 1 . LEU 49 49 19540 1 . MET 50 50 19540 1 . ALA 51 51 19540 1 . ALA 52 52 19540 1 . HIS 53 53 19540 1 . SER 54 54 19540 1 . ALA 55 55 19540 1 . ASP 56 56 19540 1 . LEU 57 57 19540 1 . LYS 58 58 19540 1 . CYS 59 59 19540 1 . PRO 60 60 19540 1 . THR 61 61 19540 1 . PRO 62 62 19540 1 . GLY 63 63 19540 1 . CYS 64 64 19540 1 . ASP 65 65 19540 1 . GLY 66 66 19540 1 . SER 67 67 19540 1 . GLY 68 68 19540 1 . HIS 69 69 19540 1 . ILE 70 70 19540 1 . THR 71 71 19540 1 . GLY 72 72 19540 1 . ASN 73 73 19540 1 . TYR 74 74 19540 1 . ALA 75 75 19540 1 . SER 76 76 19540 1 . HIS 77 77 19540 1 . ARG 78 78 19540 1 . SER 79 79 19540 1 . LEU 80 80 19540 1 . SER 81 81 19540 1 . GLY 82 82 19540 1 . CYS 83 83 19540 1 . PRO 84 84 19540 1 . ARG 85 85 19540 1 . ALA 86 86 19540 1 . LYS 87 87 19540 1 . LYS 88 88 19540 1 . SER 89 89 19540 1 . GLY 90 90 19540 1 . LEU 91 91 19540 1 . ARG 92 92 19540 1 . VAL 93 93 19540 1 stop_ save_ save_DNA_26_mer _Entity.Sf_category entity _Entity.Sf_framecode DNA_26_mer _Entity.Entry_ID 19540 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_26_mer _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ACCGAAAGTTCACGTGAACT TTCGGT ; _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DA . 19540 2 2 . DC . 19540 2 3 . DC . 19540 2 4 . DG . 19540 2 5 . DA . 19540 2 6 . DA . 19540 2 7 . DA . 19540 2 8 . DG . 19540 2 9 . DT . 19540 2 10 . DT . 19540 2 11 . DC . 19540 2 12 . DA . 19540 2 13 . DC . 19540 2 14 . DG . 19540 2 15 . DT . 19540 2 16 . DG . 19540 2 17 . DA . 19540 2 18 . DA . 19540 2 19 . DC . 19540 2 20 . DT . 19540 2 21 . DT . 19540 2 22 . DT . 19540 2 23 . DC . 19540 2 24 . DG . 19540 2 25 . DG . 19540 2 26 . DT . 19540 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 . DA 1 1 19540 2 . DC 2 2 19540 2 . DC 3 3 19540 2 . DG 4 4 19540 2 . DA 5 5 19540 2 . DA 6 6 19540 2 . DA 7 7 19540 2 . DG 8 8 19540 2 . DT 9 9 19540 2 . DT 10 10 19540 2 . DC 11 11 19540 2 . DA 12 12 19540 2 . DC 13 13 19540 2 . DG 14 14 19540 2 . DT 15 15 19540 2 . DG 16 16 19540 2 . DA 17 17 19540 2 . DA 18 18 19540 2 . DC 19 19 19540 2 . DT 20 20 19540 2 . DT 21 21 19540 2 . DT 22 22 19540 2 . DC 23 23 19540 2 . DG 24 24 19540 2 . DG 25 25 19540 2 . DT 26 26 19540 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 19540 _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 19540 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 19540 3 ZN 'Three letter code' 19540 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 19540 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 19540 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 19540 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 19540 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 19540 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX-6P . . . . . . 19540 1 2 2 $DNA_26_mer . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19540 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 19540 _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.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 19540 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 19540 ZN [Zn++] SMILES CACTVS 3.341 19540 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 19540 ZN [Zn+2] SMILES ACDLabs 10.04 19540 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 19540 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19540 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 19540 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19540 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 . 19540 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19540 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Myelin transcription factor 1' '[U-13C; U-15N]' . . 1 $entity_1 . . . 0.2 1.0 mM . . . . 19540 1 2 'DNA (26-MER)' 'natural abundance' . . 2 $DNA_26_mer . . . 0.2 1.0 mM . . . . 19540 1 3 phosphate 'natural abundance' . . . . . . 10 . . mM . . . . 19540 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 19540 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 19540 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 19540 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 19540 1 pH 7.2 . pH 19540 1 pressure 1 . atm 19540 1 temperature 298 . K 19540 1 stop_ save_ ############################ # Computer software used # ############################ save_HADDOCK _Software.Sf_category software _Software.Sf_framecode HADDOCK _Software.Entry_ID 19540 _Software.ID 1 _Software.Name HADDOCK _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Alexandre Bonvin' . . 19540 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19540 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Avance_600 _NMR_spectrometer.Entry_ID 19540 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_Avance_800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Avance_800 _NMR_spectrometer.Entry_ID 19540 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19540 _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 Avance_600 Bruker Avance . 600 . . . 19540 1 2 Avance_800 Bruker Avance . 800 . . . 19540 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 19540 _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 $Avance_600 . . . . . . . . . . . . . . . . 19540 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $Avance_800 . . . . . . . . . . . . . . . . 19540 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $Avance_800 . . . . . . . . . . . . . . . . 19540 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $Avance_800 . . . . . . . . . . . . . . . . 19540 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $Avance_800 . . . . . . . . . . . . . . . . 19540 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $Avance_800 . . . . . . . . . . . . . . . . 19540 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $Avance_800 . . . . . . . . . . . . . . . . 19540 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 19540 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19540 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19540 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19540 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 19540 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '3D CBCA(CO)NH' . . . 19540 1 4 '3D HNCACB' . . . 19540 1 5 '3D HNCO' . . . 19540 1 6 '3D HN(CA)CO' . . . 19540 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 12 12 LEU H H 1 8.184 . . 1 . . . A 799 LEU H . 19540 1 2 . 1 1 12 12 LEU CA C 13 54.815 . . 1 . . . A 799 LEU CA . 19540 1 3 . 1 1 12 12 LEU CB C 13 42.525 . . 1 . . . A 799 LEU CB . 19540 1 4 . 1 1 12 12 LEU N N 15 124.209 . . 1 . . . A 799 LEU N . 19540 1 5 . 1 1 13 13 LEU H H 1 8.284 . . 1 . . . A 800 LEU H . 19540 1 6 . 1 1 13 13 LEU CA C 13 55.522 . . 1 . . . A 800 LEU CA . 19540 1 7 . 1 1 13 13 LEU CB C 13 41.945 . . 1 . . . A 800 LEU CB . 19540 1 8 . 1 1 13 13 LEU N N 15 122.909 . . 1 . . . A 800 LEU N . 19540 1 9 . 1 1 14 14 THR H H 1 7.916 . . 1 . . . A 801 THR H . 19540 1 10 . 1 1 14 14 THR CA C 13 59.411 . . 1 . . . A 801 THR CA . 19540 1 11 . 1 1 14 14 THR CB C 13 71.888 . . 1 . . . A 801 THR CB . 19540 1 12 . 1 1 14 14 THR N N 15 112.617 . . 1 . . . A 801 THR N . 19540 1 13 . 1 1 15 15 CYS H H 1 8.515 . . 1 . . . A 802 CYS H . 19540 1 14 . 1 1 15 15 CYS CA C 13 57.598 . . 1 . . . A 802 CYS CA . 19540 1 15 . 1 1 15 15 CYS CB C 13 29.644 . . 1 . . . A 802 CYS CB . 19540 1 16 . 1 1 15 15 CYS N N 15 125.623 . . 1 . . . A 802 CYS N . 19540 1 17 . 1 1 16 16 PRO CA C 13 63.412 . . 1 . . . A 803 PRO CA . 19540 1 18 . 1 1 16 16 PRO CB C 13 32.274 . . 1 . . . A 803 PRO CB . 19540 1 19 . 1 1 17 17 THR H H 1 9.774 . . 1 . . . A 804 THR H . 19540 1 20 . 1 1 17 17 THR CA C 13 61.828 . . 1 . . . A 804 THR CA . 19540 1 21 . 1 1 17 17 THR CB C 13 67.788 . . 1 . . . A 804 THR CB . 19540 1 22 . 1 1 17 17 THR N N 15 129.174 . . 1 . . . A 804 THR N . 19540 1 23 . 1 1 18 18 PRO CA C 13 64.154 . . 1 . . . A 805 PRO CA . 19540 1 24 . 1 1 18 18 PRO CB C 13 31.641 . . 1 . . . A 805 PRO CB . 19540 1 25 . 1 1 19 19 GLY H H 1 8.777 . . 1 . . . A 806 GLY H . 19540 1 26 . 1 1 19 19 GLY CA C 13 45.342 . . 1 . . . A 806 GLY CA . 19540 1 27 . 1 1 19 19 GLY N N 15 112.562 . . 1 . . . A 806 GLY N . 19540 1 28 . 1 1 20 20 CYS H H 1 7.863 . . 1 . . . A 807 CYS H . 19540 1 29 . 1 1 20 20 CYS CA C 13 59.687 . . 1 . . . A 807 CYS CA . 19540 1 30 . 1 1 20 20 CYS CB C 13 31.447 . . 1 . . . A 807 CYS CB . 19540 1 31 . 1 1 20 20 CYS N N 15 123.196 . . 1 . . . A 807 CYS N . 19540 1 32 . 1 1 21 21 ASP H H 1 8.412 . . 1 . . . A 808 ASP H . 19540 1 33 . 1 1 21 21 ASP CA C 13 53.266 . . 1 . . . A 808 ASP CA . 19540 1 34 . 1 1 21 21 ASP CB C 13 40.743 . . 1 . . . A 808 ASP CB . 19540 1 35 . 1 1 21 21 ASP N N 15 129.423 . . 1 . . . A 808 ASP N . 19540 1 36 . 1 1 22 22 GLY H H 1 10.012 . . 1 . . . A 809 GLY H . 19540 1 37 . 1 1 22 22 GLY CA C 13 44.862 . . 1 . . . A 809 GLY CA . 19540 1 38 . 1 1 22 22 GLY N N 15 115.508 . . 1 . . . A 809 GLY N . 19540 1 39 . 1 1 23 23 SER H H 1 8.212 . . 1 . . . A 810 SER H . 19540 1 40 . 1 1 23 23 SER CA C 13 59.834 . . 1 . . . A 810 SER CA . 19540 1 41 . 1 1 23 23 SER CB C 13 64.722 . . 1 . . . A 810 SER CB . 19540 1 42 . 1 1 23 23 SER N N 15 115.696 . . 1 . . . A 810 SER N . 19540 1 43 . 1 1 24 24 GLY H H 1 7.973 . . 1 . . . A 811 GLY H . 19540 1 44 . 1 1 24 24 GLY CA C 13 44.882 . . 1 . . . A 811 GLY CA . 19540 1 45 . 1 1 24 24 GLY N N 15 108.285 . . 1 . . . A 811 GLY N . 19540 1 46 . 1 1 25 25 HIS H H 1 8.517 . . 1 . . . A 812 HIS H . 19540 1 47 . 1 1 25 25 HIS CA C 13 59.200 . . 1 . . . A 812 HIS CA . 19540 1 48 . 1 1 25 25 HIS CB C 13 36.415 . . 1 . . . A 812 HIS CB . 19540 1 49 . 1 1 25 25 HIS N N 15 116.608 . . 1 . . . A 812 HIS N . 19540 1 50 . 1 1 26 26 ILE H H 1 8.029 . . 1 . . . A 813 ILE H . 19540 1 51 . 1 1 26 26 ILE CA C 13 63.829 . . 1 . . . A 813 ILE CA . 19540 1 52 . 1 1 26 26 ILE CB C 13 38.198 . . 1 . . . A 813 ILE CB . 19540 1 53 . 1 1 26 26 ILE N N 15 131.617 . . 1 . . . A 813 ILE N . 19540 1 54 . 1 1 27 27 THR H H 1 9.480 . . 1 . . . A 814 THR H . 19540 1 55 . 1 1 27 27 THR CA C 13 63.630 . . 1 . . . A 814 THR CA . 19540 1 56 . 1 1 27 27 THR CB C 13 72.617 . . 1 . . . A 814 THR CB . 19540 1 57 . 1 1 27 27 THR N N 15 113.984 . . 1 . . . A 814 THR N . 19540 1 58 . 1 1 28 28 GLY H H 1 8.070 . . 1 . . . A 815 GLY H . 19540 1 59 . 1 1 28 28 GLY CA C 13 45.693 . . 1 . . . A 815 GLY CA . 19540 1 60 . 1 1 28 28 GLY N N 15 106.672 . . 1 . . . A 815 GLY N . 19540 1 61 . 1 1 29 29 ASN H H 1 8.034 . . 1 . . . A 816 ASN H . 19540 1 62 . 1 1 29 29 ASN CA C 13 53.481 . . 1 . . . A 816 ASN CA . 19540 1 63 . 1 1 29 29 ASN CB C 13 39.091 . . 1 . . . A 816 ASN CB . 19540 1 64 . 1 1 29 29 ASN N N 15 115.952 . . 1 . . . A 816 ASN N . 19540 1 65 . 1 1 30 30 TYR H H 1 6.480 . . 1 . . . A 817 TYR H . 19540 1 66 . 1 1 30 30 TYR CA C 13 56.361 . . 1 . . . A 817 TYR CA . 19540 1 67 . 1 1 30 30 TYR CB C 13 41.522 . . 1 . . . A 817 TYR CB . 19540 1 68 . 1 1 30 30 TYR N N 15 113.870 . . 1 . . . A 817 TYR N . 19540 1 69 . 1 1 31 31 ALA CA C 13 53.406 . . 1 . . . A 818 ALA CA . 19540 1 70 . 1 1 31 31 ALA CB C 13 20.074 . . 1 . . . A 818 ALA CB . 19540 1 71 . 1 1 32 32 SER H H 1 8.102 . . 1 . . . A 819 SER H . 19540 1 72 . 1 1 32 32 SER CA C 13 58.033 . . 1 . . . A 819 SER CA . 19540 1 73 . 1 1 32 32 SER CB C 13 66.571 . . 1 . . . A 819 SER CB . 19540 1 74 . 1 1 32 32 SER N N 15 115.473 . . 1 . . . A 819 SER N . 19540 1 75 . 1 1 33 33 HIS H H 1 8.712 . . 1 . . . A 820 HIS H . 19540 1 76 . 1 1 33 33 HIS CA C 13 55.787 . . 1 . . . A 820 HIS CA . 19540 1 77 . 1 1 33 33 HIS CB C 13 32.236 . . 1 . . . A 820 HIS CB . 19540 1 78 . 1 1 33 33 HIS N N 15 110.346 . . 1 . . . A 820 HIS N . 19540 1 79 . 1 1 34 34 ARG CA C 13 54.315 . . 1 . . . A 821 ARG CA . 19540 1 80 . 1 1 34 34 ARG CB C 13 29.700 . . 1 . . . A 821 ARG CB . 19540 1 81 . 1 1 35 35 SER H H 1 7.572 . . 1 . . . A 822 SER H . 19540 1 82 . 1 1 35 35 SER CA C 13 57.084 . . 1 . . . A 822 SER CA . 19540 1 83 . 1 1 35 35 SER CB C 13 66.534 . . 1 . . . A 822 SER CB . 19540 1 84 . 1 1 35 35 SER N N 15 112.336 . . 1 . . . A 822 SER N . 19540 1 85 . 1 1 36 36 LEU H H 1 8.951 . . 1 . . . A 823 LEU H . 19540 1 86 . 1 1 36 36 LEU CA C 13 57.465 . . 1 . . . A 823 LEU CA . 19540 1 87 . 1 1 36 36 LEU N N 15 121.821 . . 1 . . . A 823 LEU N . 19540 1 88 . 1 1 37 37 SER CA C 13 61.148 . . 1 . . . A 824 SER CA . 19540 1 89 . 1 1 37 37 SER CB C 13 62.521 . . 1 . . . A 824 SER CB . 19540 1 90 . 1 1 38 38 GLY H H 1 7.379 . . 1 . . . A 825 GLY H . 19540 1 91 . 1 1 38 38 GLY CA C 13 44.707 . . 1 . . . A 825 GLY CA . 19540 1 92 . 1 1 38 38 GLY N N 15 107.480 . . 1 . . . A 825 GLY N . 19540 1 93 . 1 1 39 39 CYS H H 1 7.278 . . 1 . . . A 826 CYS H . 19540 1 94 . 1 1 39 39 CYS CA C 13 57.619 . . 1 . . . A 826 CYS CA . 19540 1 95 . 1 1 39 39 CYS CB C 13 30.346 . . 1 . . . A 826 CYS CB . 19540 1 96 . 1 1 39 39 CYS N N 15 126.098 . . 1 . . . A 826 CYS N . 19540 1 97 . 1 1 42 42 ALA H H 1 7.153 . . 1 . . . A 829 ALA H . 19540 1 98 . 1 1 42 42 ALA CA C 13 52.777 . . 1 . . . A 829 ALA CA . 19540 1 99 . 1 1 42 42 ALA CB C 13 19.462 . . 1 . . . A 829 ALA CB . 19540 1 100 . 1 1 42 42 ALA N N 15 124.342 . . 1 . . . A 829 ALA N . 19540 1 101 . 1 1 43 43 ASP H H 1 8.376 . . 1 . . . A 830 ASP H . 19540 1 102 . 1 1 43 43 ASP CA C 13 54.533 . . 1 . . . A 830 ASP CA . 19540 1 103 . 1 1 43 43 ASP CB C 13 40.725 . . 1 . . . A 830 ASP CB . 19540 1 104 . 1 1 43 43 ASP N N 15 119.463 . . 1 . . . A 830 ASP N . 19540 1 105 . 1 1 50 50 MET H H 1 8.226 . . 1 . . . A 837 MET H . 19540 1 106 . 1 1 50 50 MET CA C 13 56.391 . . 1 . . . A 837 MET CA . 19540 1 107 . 1 1 50 50 MET CB C 13 32.439 . . 1 . . . A 837 MET CB . 19540 1 108 . 1 1 50 50 MET N N 15 120.040 . . 1 . . . A 837 MET N . 19540 1 109 . 1 1 54 54 SER CA C 13 58.593 . . 1 . . . A 841 SER CA . 19540 1 110 . 1 1 54 54 SER CB C 13 63.979 . . 1 . . . A 841 SER CB . 19540 1 111 . 1 1 55 55 ALA H H 1 8.560 . . 1 . . . A 842 ALA H . 19540 1 112 . 1 1 55 55 ALA CA C 13 52.686 . . 1 . . . A 842 ALA CA . 19540 1 113 . 1 1 55 55 ALA CB C 13 19.422 . . 1 . . . A 842 ALA CB . 19540 1 114 . 1 1 55 55 ALA N N 15 126.567 . . 1 . . . A 842 ALA N . 19540 1 115 . 1 1 56 56 ASP H H 1 8.339 . . 1 . . . A 843 ASP H . 19540 1 116 . 1 1 56 56 ASP CA C 13 54.519 . . 1 . . . A 843 ASP CA . 19540 1 117 . 1 1 56 56 ASP CB C 13 40.757 . . 1 . . . A 843 ASP CB . 19540 1 118 . 1 1 56 56 ASP N N 15 119.351 . . 1 . . . A 843 ASP N . 19540 1 119 . 1 1 57 57 LEU CA C 13 55.276 . . 1 . . . A 844 LEU CA . 19540 1 120 . 1 1 57 57 LEU CB C 13 41.761 . . 1 . . . A 844 LEU CB . 19540 1 121 . 1 1 58 58 LYS H H 1 7.887 . . 1 . . . A 845 LYS H . 19540 1 122 . 1 1 58 58 LYS CA C 13 54.424 . . 1 . . . A 845 LYS CA . 19540 1 123 . 1 1 58 58 LYS CB C 13 35.165 . . 1 . . . A 845 LYS CB . 19540 1 124 . 1 1 58 58 LYS N N 15 120.944 . . 1 . . . A 845 LYS N . 19540 1 125 . 1 1 59 59 CYS H H 1 8.590 . . 1 . . . A 846 CYS H . 19540 1 126 . 1 1 59 59 CYS N N 15 125.004 . . 1 . . . A 846 CYS N . 19540 1 127 . 1 1 60 60 PRO CA C 13 63.412 . . 1 . . . A 847 PRO CA . 19540 1 128 . 1 1 60 60 PRO CB C 13 32.274 . . 1 . . . A 847 PRO CB . 19540 1 129 . 1 1 61 61 THR H H 1 9.774 . . 1 . . . A 848 THR H . 19540 1 130 . 1 1 61 61 THR CA C 13 61.828 . . 1 . . . A 848 THR CA . 19540 1 131 . 1 1 61 61 THR CB C 13 67.788 . . 1 . . . A 848 THR CB . 19540 1 132 . 1 1 61 61 THR N N 15 129.174 . . 1 . . . A 848 THR N . 19540 1 133 . 1 1 62 62 PRO CA C 13 64.140 . . 1 . . . A 849 PRO CA . 19540 1 134 . 1 1 62 62 PRO CB C 13 31.672 . . 1 . . . A 849 PRO CB . 19540 1 135 . 1 1 63 63 GLY H H 1 8.797 . . 1 . . . A 850 GLY H . 19540 1 136 . 1 1 63 63 GLY CA C 13 45.480 . . 1 . . . A 850 GLY CA . 19540 1 137 . 1 1 63 63 GLY N N 15 112.595 . . 1 . . . A 850 GLY N . 19540 1 138 . 1 1 64 64 CYS H H 1 7.911 . . 1 . . . A 851 CYS H . 19540 1 139 . 1 1 64 64 CYS CA C 13 60.062 . . 1 . . . A 851 CYS CA . 19540 1 140 . 1 1 64 64 CYS CB C 13 30.929 . . 1 . . . A 851 CYS CB . 19540 1 141 . 1 1 64 64 CYS N N 15 123.279 . . 1 . . . A 851 CYS N . 19540 1 142 . 1 1 65 65 ASP H H 1 8.463 . . 1 . . . A 852 ASP H . 19540 1 143 . 1 1 65 65 ASP CA C 13 53.334 . . 1 . . . A 852 ASP CA . 19540 1 144 . 1 1 65 65 ASP CB C 13 40.673 . . 1 . . . A 852 ASP CB . 19540 1 145 . 1 1 65 65 ASP N N 15 129.716 . . 1 . . . A 852 ASP N . 19540 1 146 . 1 1 66 66 GLY H H 1 9.833 . . 1 . . . A 853 GLY H . 19540 1 147 . 1 1 66 66 GLY CA C 13 44.919 . . 1 . . . A 853 GLY CA . 19540 1 148 . 1 1 66 66 GLY N N 15 114.887 . . 1 . . . A 853 GLY N . 19540 1 149 . 1 1 67 67 SER H H 1 8.321 . . 1 . . . A 854 SER H . 19540 1 150 . 1 1 67 67 SER CA C 13 59.689 . . 1 . . . A 854 SER CA . 19540 1 151 . 1 1 67 67 SER CB C 13 64.858 . . 1 . . . A 854 SER CB . 19540 1 152 . 1 1 67 67 SER N N 15 115.725 . . 1 . . . A 854 SER N . 19540 1 153 . 1 1 68 68 GLY H H 1 8.062 . . 1 . . . A 855 GLY H . 19540 1 154 . 1 1 68 68 GLY CA C 13 44.839 . . 1 . . . A 855 GLY CA . 19540 1 155 . 1 1 68 68 GLY N N 15 108.446 . . 1 . . . A 855 GLY N . 19540 1 156 . 1 1 69 69 HIS H H 1 8.518 . . 1 . . . A 856 HIS H . 19540 1 157 . 1 1 69 69 HIS CA C 13 59.242 . . 1 . . . A 856 HIS CA . 19540 1 158 . 1 1 69 69 HIS CB C 13 36.379 . . 1 . . . A 856 HIS CB . 19540 1 159 . 1 1 69 69 HIS N N 15 116.620 . . 1 . . . A 856 HIS N . 19540 1 160 . 1 1 70 70 ILE H H 1 8.024 . . 1 . . . A 857 ILE H . 19540 1 161 . 1 1 70 70 ILE CA C 13 63.951 . . 1 . . . A 857 ILE CA . 19540 1 162 . 1 1 70 70 ILE CB C 13 38.221 . . 1 . . . A 857 ILE CB . 19540 1 163 . 1 1 70 70 ILE N N 15 131.717 . . 1 . . . A 857 ILE N . 19540 1 164 . 1 1 71 71 THR H H 1 9.509 . . 1 . . . A 858 THR H . 19540 1 165 . 1 1 71 71 THR CA C 13 63.636 . . 1 . . . A 858 THR CA . 19540 1 166 . 1 1 71 71 THR CB C 13 72.659 . . 1 . . . A 858 THR CB . 19540 1 167 . 1 1 71 71 THR N N 15 114.038 . . 1 . . . A 858 THR N . 19540 1 168 . 1 1 72 72 GLY H H 1 8.126 . . 1 . . . A 859 GLY H . 19540 1 169 . 1 1 72 72 GLY CA C 13 45.724 . . 1 . . . A 859 GLY CA . 19540 1 170 . 1 1 72 72 GLY N N 15 106.708 . . 1 . . . A 859 GLY N . 19540 1 171 . 1 1 73 73 ASN H H 1 8.033 . . 1 . . . A 860 ASN H . 19540 1 172 . 1 1 73 73 ASN CA C 13 53.481 . . 1 . . . A 860 ASN CA . 19540 1 173 . 1 1 73 73 ASN CB C 13 39.091 . . 1 . . . A 860 ASN CB . 19540 1 174 . 1 1 73 73 ASN N N 15 115.956 . . 1 . . . A 860 ASN N . 19540 1 175 . 1 1 74 74 TYR H H 1 6.493 . . 1 . . . A 861 TYR H . 19540 1 176 . 1 1 74 74 TYR CA C 13 56.361 . . 1 . . . A 861 TYR CA . 19540 1 177 . 1 1 74 74 TYR CB C 13 41.490 . . 1 . . . A 861 TYR CB . 19540 1 178 . 1 1 74 74 TYR N N 15 113.870 . . 1 . . . A 861 TYR N . 19540 1 179 . 1 1 75 75 ALA CA C 13 53.393 . . 1 . . . A 862 ALA CA . 19540 1 180 . 1 1 75 75 ALA CB C 13 20.058 . . 1 . . . A 862 ALA CB . 19540 1 181 . 1 1 76 76 SER H H 1 8.115 . . 1 . . . A 863 SER H . 19540 1 182 . 1 1 76 76 SER CA C 13 58.051 . . 1 . . . A 863 SER CA . 19540 1 183 . 1 1 76 76 SER CB C 13 66.561 . . 1 . . . A 863 SER CB . 19540 1 184 . 1 1 76 76 SER N N 15 115.433 . . 1 . . . A 863 SER N . 19540 1 185 . 1 1 77 77 HIS H H 1 8.915 . . 1 . . . A 864 HIS H . 19540 1 186 . 1 1 77 77 HIS CA C 13 55.840 . . 1 . . . A 864 HIS CA . 19540 1 187 . 1 1 77 77 HIS CB C 13 32.396 . . 1 . . . A 864 HIS CB . 19540 1 188 . 1 1 77 77 HIS N N 15 110.288 . . 1 . . . A 864 HIS N . 19540 1 189 . 1 1 78 78 ARG CA C 13 54.306 . . 1 . . . A 865 ARG CA . 19540 1 190 . 1 1 78 78 ARG CB C 13 29.695 . . 1 . . . A 865 ARG CB . 19540 1 191 . 1 1 79 79 SER H H 1 7.555 . . 1 . . . A 866 SER H . 19540 1 192 . 1 1 79 79 SER CA C 13 57.082 . . 1 . . . A 866 SER CA . 19540 1 193 . 1 1 79 79 SER CB C 13 66.513 . . 1 . . . A 866 SER CB . 19540 1 194 . 1 1 79 79 SER N N 15 112.021 . . 1 . . . A 866 SER N . 19540 1 195 . 1 1 80 80 LEU H H 1 9.026 . . 1 . . . A 867 LEU H . 19540 1 196 . 1 1 80 80 LEU CA C 13 57.354 . . 1 . . . A 867 LEU CA . 19540 1 197 . 1 1 80 80 LEU CB C 13 41.962 . . 1 . . . A 867 LEU CB . 19540 1 198 . 1 1 80 80 LEU N N 15 122.191 . . 1 . . . A 867 LEU N . 19540 1 199 . 1 1 81 81 SER CA C 13 61.148 . . 1 . . . A 868 SER CA . 19540 1 200 . 1 1 81 81 SER CB C 13 62.521 . . 1 . . . A 868 SER CB . 19540 1 201 . 1 1 82 82 GLY H H 1 7.379 . . 1 . . . A 869 GLY H . 19540 1 202 . 1 1 82 82 GLY CA C 13 44.688 . . 1 . . . A 869 GLY CA . 19540 1 203 . 1 1 82 82 GLY N N 15 107.483 . . 1 . . . A 869 GLY N . 19540 1 204 . 1 1 83 83 CYS H H 1 7.364 . . 1 . . . A 870 CYS H . 19540 1 205 . 1 1 83 83 CYS CA C 13 57.603 . . 1 . . . A 870 CYS CA . 19540 1 206 . 1 1 83 83 CYS CB C 13 30.574 . . 1 . . . A 870 CYS CB . 19540 1 207 . 1 1 83 83 CYS N N 15 126.309 . . 1 . . . A 870 CYS N . 19540 1 208 . 1 1 84 84 PRO CA C 13 63.695 . . 1 . . . A 871 PRO CA . 19540 1 209 . 1 1 84 84 PRO CB C 13 32.317 . . 1 . . . A 871 PRO CB . 19540 1 210 . 1 1 85 85 ARG H H 1 8.809 . . 1 . . . A 872 ARG H . 19540 1 211 . 1 1 85 85 ARG CA C 13 55.541 . . 1 . . . A 872 ARG CA . 19540 1 212 . 1 1 85 85 ARG CB C 13 30.471 . . 1 . . . A 872 ARG CB . 19540 1 213 . 1 1 85 85 ARG N N 15 122.223 . . 1 . . . A 872 ARG N . 19540 1 214 . 1 1 86 86 ALA H H 1 7.290 . . 1 . . . A 873 ALA H . 19540 1 215 . 1 1 86 86 ALA CA C 13 52.919 . . 1 . . . A 873 ALA CA . 19540 1 216 . 1 1 86 86 ALA CB C 13 19.631 . . 1 . . . A 873 ALA CB . 19540 1 217 . 1 1 86 86 ALA N N 15 124.469 . . 1 . . . A 873 ALA N . 19540 1 stop_ save_