data_5369 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5369 _Entry.Title ; A New Zinc Binding Fold Underlines the Versatility of Zinc Binding Modules in Protein Evolution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-05-09 _Entry.Accession_date 2002-05-09 _Entry.Last_release_date 2002-05-30 _Entry.Original_release_date 2002-05-30 _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 B. Sharpe . K. . 5369 2 J. Matthews . M. . 5369 3 A. Kwan . H.Y. . 5369 4 A. Newton . . . 5369 5 D. Gell . A. . 5369 6 M. Crossley . . . 5369 7 J. Mackay . P. . 5369 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5369 coupling_constants 1 5369 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 168 5369 'coupling constants' 10 5369 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-05-30 2002-05-09 original author . 5369 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5369 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12015147 _Citation.Full_citation . _Citation.Title ; A New Zinc Binding Fold Underlines the Versatility of Zinc Binding Modules in Protein Evolution ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 636 _Citation.Page_last 648 _Citation.Year 2002 _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 B. Sharpe . K. . 5369 1 2 J. Matthews . M. . 5369 1 3 A. Kwan . H.Y. . 5369 1 4 A. Newton . . . 5369 1 5 D. Gell . A. . 5369 1 6 M. Crossley . . . 5369 1 7 J. Mackay . P. . 5369 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'zinc finger' 5369 1 'protein design' 5369 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CBP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CBP _Assembly.Entry_ID 5369 _Assembly.ID 1 _Assembly.Name 'CREB Binding Protein' _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 5369 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 'CREB Binding Protein' 1 $CBP . . . native . . . . . 5369 1 2 'Zinc ion' 2 $ZN . . . native . . . . . 5369 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 5 5 SG . . . . . . . . . . 5369 1 2 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 10 10 SG . . . . . . . . . . 5369 1 3 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 HIS 19 19 ND1 . . . . . . . . . . 5369 1 4 coordination single . 2 . 2 ZN 1 1 ZN . 1 . 1 CYS 23 23 SG . . . . . . . . . . 5369 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1LIQ . . . . . . 5369 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'CREB Binding Protein' system 5369 1 CBP abbreviation 5369 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CBP _Entity.Sf_category entity _Entity.Sf_framecode CBP _Entity.Entry_ID 5369 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CREB Binding Protein' _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 ; EVRACSLPHCRTMKNVLNHM THCQAGK ; _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 27 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . REF XP_001095225 . 'PREDICTED: CREB binding protein [Macaca mulatta]' . . . . . 100.00 2442 100.00 100.00 1.26e-08 . . . . 5369 1 . . SWISS-PROT Q92793 . 'CREB-binding protein' . . . . . 100.00 2442 100.00 100.00 1.25e-08 . . . . 5369 1 . . REF NP_004371 . 'CREB binding protein isoform a [Homo sapiens]' . . . . . 100.00 2442 100.00 100.00 1.25e-08 . . . . 5369 1 . . REF NP_596872 . 'CREB binding protein [Rattus norvegicus]' . . . . . 100.00 2442 100.00 100.00 1.26e-08 . . . . 5369 1 . . REF NP_001020603 . 'CREB binding protein [Mus musculus]' . . . . . 100.00 2441 100.00 100.00 1.29e-08 . . . . 5369 1 . . REF NP_001073315 . 'CREB binding protein isoform b [Homo sapiens]' . . . . . 100.00 2404 100.00 100.00 1.14e-08 . . . . 5369 1 . . GenBank AAH72594 . 'Crebbp protein [Mus musculus]' . . . . . 100.00 1589 100.00 100.00 6.07e-09 . . . . 5369 1 . . GenBank AAL87531 . 'CREB-binding protein [Mus musculus]' . . . . . 100.00 2429 100.00 100.00 1.32e-08 . . . . 5369 1 . . GenBank AAC51331 . 'CREB-binding protein [Homo sapiens]' . . . . . 100.00 2442 100.00 100.00 1.25e-08 . . . . 5369 1 . . GenBank AAC51770 . 'CREB-binding protein' . . . . . 100.00 2442 100.00 100.00 1.25e-08 . . . . 5369 1 . . EMBL CAF96470 . 'unnamed protein product [Tetraodon nigroviridis]' . . . . . 100.00 2473 100.00 100.00 2.00e-08 . . . . 5369 1 . . GenBank AAC08447 . 'CBP [Homo sapiens]' . . . . . 100.00 555 100.00 100.00 1.37e-08 . . . . 5369 1 . . DBJ BAE06125 . 'CREBBP variant protein [Homo sapiens]' . . . . . 100.00 2472 100.00 100.00 1.13e-08 . . . . 5369 1 . . DBJ BAG65526 . 'unnamed protein product [Homo sapiens]' . . . . . 55.56 1198 100.00 100.00 8.92e-01 . . . . 5369 1 . . PDB 1LIQ . 'Non-Native Solution Structure Of A Fragment Of The Ch1 Domain Of Cbp' . . . . . 100.00 27 100.00 100.00 1.92e-07 . . . . 5369 1 . . PDB 1R8U . 'Nmr Structure Of Cbp Taz1CITED2 COMPLEX' . . . . . 100.00 100 100.00 100.00 1.53e-07 . . . . 5369 1 . . BMRB 6268 . 'CBP TAZ1 domain' . . . . . 100.00 100 100.00 100.00 1.54e-07 . . . . 5369 1 . . PDB 1L8C . 'Structural Basis For Hif-1alphaCBP RECOGNITION IN THE Cellular Hypoxic Response' . . . . . 100.00 95 100.00 100.00 1.57e-07 . . . . 5369 1 . . BMRB 5327 . 'CREB-binding protein' . . . . . 100.00 95 100.00 100.00 1.57e-07 . . . . 5369 1 . . BMRB 5987 . 'CBP TAZ1 domain' . . . . . 100.00 100 100.00 100.00 1.54e-07 . . . . 5369 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CREB Binding Protein' common 5369 1 CBP abbreviation 5369 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 1 GLU . 5369 1 2 2 VAL . 5369 1 3 3 ARG . 5369 1 4 4 ALA . 5369 1 5 5 CYS . 5369 1 6 6 SER . 5369 1 7 7 LEU . 5369 1 8 8 PRO . 5369 1 9 9 HIS . 5369 1 10 10 CYS . 5369 1 11 11 ARG . 5369 1 12 12 THR . 5369 1 13 13 MET . 5369 1 14 14 LYS . 5369 1 15 15 ASN . 5369 1 16 16 VAL . 5369 1 17 17 LEU . 5369 1 18 18 ASN . 5369 1 19 19 HIS . 5369 1 20 20 MET . 5369 1 21 21 THR . 5369 1 22 22 HIS . 5369 1 23 23 CYS . 5369 1 24 24 GLN . 5369 1 25 25 ALA . 5369 1 26 26 GLY . 5369 1 27 27 LYS . 5369 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 . GLU 1 1 5369 1 . VAL 2 2 5369 1 . ARG 3 3 5369 1 . ALA 4 4 5369 1 . CYS 5 5 5369 1 . SER 6 6 5369 1 . LEU 7 7 5369 1 . PRO 8 8 5369 1 . HIS 9 9 5369 1 . CYS 10 10 5369 1 . ARG 11 11 5369 1 . THR 12 12 5369 1 . MET 13 13 5369 1 . LYS 14 14 5369 1 . ASN 15 15 5369 1 . VAL 16 16 5369 1 . LEU 17 17 5369 1 . ASN 18 18 5369 1 . HIS 19 19 5369 1 . MET 20 20 5369 1 . THR 21 21 5369 1 . HIS 22 22 5369 1 . CYS 23 23 5369 1 . GLN 24 24 5369 1 . ALA 25 25 5369 1 . GLY 26 26 5369 1 . LYS 27 27 5369 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5369 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 5369 2 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 5369 _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 $CBP . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5369 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 5369 _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 $CBP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5369 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 5369 _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 2008-12-05 _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 Thu Jun 2 09:48:05 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 5369 ZN InChI=1/Zn/q+2 InChI InChI 1.02b 5369 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 5369 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5369 ZN [Zn++] SMILES CACTVS 3.341 5369 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5369 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5369 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 5369 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5369 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 . 5369 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5369 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'CREB Binding Protein' . . . 1 $CBP . . 0.4 . . mM . . . . 5369 1 2 'ZINC (II) ION' . . . 2 $ZN . . 0.6 . . mM . . . . 5369 1 3 TCEP . . . . . . . 0.6 . . mM . . . . 5369 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5369 _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 6.5 0.2 pH 5369 1 temperature 275 1 K 5369 1 pressure 1 . atm 5369 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5369 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.5 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5369 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5369 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details 'Bartels et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5369 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5369 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Guntert et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5369 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5369 _Software.ID 4 _Software.Name CNS _Software.Version 1.0 _Software.Details 'Brunger et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5369 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 5369 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5369 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 5369 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 5369 _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 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5369 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5369 1 3 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5369 1 4 E-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5369 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 5369 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _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 $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _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 5369 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _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 $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _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 5369 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D NOESY' _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 $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _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 5369 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name E-COSY _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 $spectrometer_1 _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 . _NMR_spec_expt.Software_label . _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 5369 _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 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal . . 1 $entry_citation . . 1 $entry_citation 5369 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5369 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _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 $sample_1 . 5369 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 1 1 GLU HA H 1 3.93 0.001 . 1 . . . . . . . . 5369 1 2 . 1 1 1 1 GLU HB2 H 1 2.09 0.001 . 1 . . . . . . . . 5369 1 3 . 1 1 1 1 GLU HB3 H 1 2.09 0.001 . 1 . . . . . . . . 5369 1 4 . 1 1 1 1 GLU HG2 H 1 2.35 0.000 . 2 . . . . . . . . 5369 1 5 . 1 1 2 2 VAL H H 1 8.87 0.002 . 1 . . . . . . . . 5369 1 6 . 1 1 2 2 VAL HA H 1 2.23 0.002 . 1 . . . . . . . . 5369 1 7 . 1 1 2 2 VAL HB H 1 1.72 0.001 . 1 . . . . . . . . 5369 1 8 . 1 1 2 2 VAL HG11 H 1 0.78 0.002 . 2 . . . . . . . . 5369 1 9 . 1 1 2 2 VAL HG12 H 1 0.78 0.002 . 2 . . . . . . . . 5369 1 10 . 1 1 2 2 VAL HG13 H 1 0.78 0.002 . 2 . . . . . . . . 5369 1 11 . 1 1 2 2 VAL HG21 H 1 0.89 0.002 . 2 . . . . . . . . 5369 1 12 . 1 1 2 2 VAL HG22 H 1 0.89 0.002 . 2 . . . . . . . . 5369 1 13 . 1 1 2 2 VAL HG23 H 1 0.89 0.002 . 2 . . . . . . . . 5369 1 14 . 1 1 3 3 ARG H H 1 8.30 0.001 . 1 . . . . . . . . 5369 1 15 . 1 1 3 3 ARG HA H 1 4.06 0.004 . 1 . . . . . . . . 5369 1 16 . 1 1 3 3 ARG HB2 H 1 1.86 0.000 . 2 . . . . . . . . 5369 1 17 . 1 1 3 3 ARG HB3 H 1 1.78 0.002 . 2 . . . . . . . . 5369 1 18 . 1 1 3 3 ARG HG2 H 1 1.58 0.003 . 1 . . . . . . . . 5369 1 19 . 1 1 3 3 ARG HG3 H 1 1.58 0.003 . 1 . . . . . . . . 5369 1 20 . 1 1 3 3 ARG HD2 H 1 3.16 0.001 . 1 . . . . . . . . 5369 1 21 . 1 1 3 3 ARG HD3 H 1 3.16 0.001 . 1 . . . . . . . . 5369 1 22 . 1 1 4 4 ALA H H 1 7.78 0.001 . 1 . . . . . . . . 5369 1 23 . 1 1 4 4 ALA HA H 1 4.51 0.000 . 1 . . . . . . . . 5369 1 24 . 1 1 4 4 ALA HB1 H 1 1.43 0.001 . 1 . . . . . . . . 5369 1 25 . 1 1 4 4 ALA HB2 H 1 1.43 0.001 . 1 . . . . . . . . 5369 1 26 . 1 1 4 4 ALA HB3 H 1 1.43 0.001 . 1 . . . . . . . . 5369 1 27 . 1 1 5 5 CYS H H 1 7.38 0.001 . 1 . . . . . . . . 5369 1 28 . 1 1 5 5 CYS HA H 1 4.04 0.002 . 1 . . . . . . . . 5369 1 29 . 1 1 5 5 CYS HB2 H 1 2.90 0.002 . 2 . . . . . . . . 5369 1 30 . 1 1 5 5 CYS HB3 H 1 2.82 0.003 . 2 . . . . . . . . 5369 1 31 . 1 1 6 6 SER H H 1 8.46 0.002 . 1 . . . . . . . . 5369 1 32 . 1 1 6 6 SER HA H 1 4.44 0.001 . 1 . . . . . . . . 5369 1 33 . 1 1 6 6 SER HB2 H 1 4.08 0.007 . 2 . . . . . . . . 5369 1 34 . 1 1 6 6 SER HB3 H 1 4.00 0.001 . 2 . . . . . . . . 5369 1 35 . 1 1 7 7 LEU H H 1 9.12 0.001 . 1 . . . . . . . . 5369 1 36 . 1 1 7 7 LEU HA H 1 4.74 0.001 . 1 . . . . . . . . 5369 1 37 . 1 1 7 7 LEU HB2 H 1 2.15 0.002 . 2 . . . . . . . . 5369 1 38 . 1 1 7 7 LEU HB3 H 1 1.20 0.004 . 2 . . . . . . . . 5369 1 39 . 1 1 7 7 LEU HG H 1 1.53 0.001 . 1 . . . . . . . . 5369 1 40 . 1 1 7 7 LEU HD11 H 1 0.76 0.003 . 2 . . . . . . . . 5369 1 41 . 1 1 7 7 LEU HD12 H 1 0.76 0.003 . 2 . . . . . . . . 5369 1 42 . 1 1 7 7 LEU HD13 H 1 0.76 0.003 . 2 . . . . . . . . 5369 1 43 . 1 1 7 7 LEU HD21 H 1 0.37 0.001 . 2 . . . . . . . . 5369 1 44 . 1 1 7 7 LEU HD22 H 1 0.37 0.001 . 2 . . . . . . . . 5369 1 45 . 1 1 7 7 LEU HD23 H 1 0.37 0.001 . 2 . . . . . . . . 5369 1 46 . 1 1 8 8 PRO HA H 1 4.11 0.001 . 1 . . . . . . . . 5369 1 47 . 1 1 8 8 PRO HB2 H 1 2.37 0.001 . 2 . . . . . . . . 5369 1 48 . 1 1 8 8 PRO HB3 H 1 2.01 0.000 . 2 . . . . . . . . 5369 1 49 . 1 1 8 8 PRO HG2 H 1 2.19 0.000 . 2 . . . . . . . . 5369 1 50 . 1 1 8 8 PRO HG3 H 1 2.07 0.000 . 2 . . . . . . . . 5369 1 51 . 1 1 8 8 PRO HD2 H 1 4.28 0.001 . 2 . . . . . . . . 5369 1 52 . 1 1 8 8 PRO HD3 H 1 3.95 0.003 . 2 . . . . . . . . 5369 1 53 . 1 1 9 9 HIS H H 1 6.77 0.001 . 1 . . . . . . . . 5369 1 54 . 1 1 9 9 HIS HA H 1 4.17 0.001 . 1 . . . . . . . . 5369 1 55 . 1 1 9 9 HIS HB2 H 1 3.47 0.003 . 2 . . . . . . . . 5369 1 56 . 1 1 9 9 HIS HB3 H 1 2.90 0.003 . 2 . . . . . . . . 5369 1 57 . 1 1 9 9 HIS HD2 H 1 7.05 0.001 . 1 . . . . . . . . 5369 1 58 . 1 1 9 9 HIS HE1 H 1 7.75 0.000 . 1 . . . . . . . . 5369 1 59 . 1 1 10 10 CYS HA H 1 4.39 0.002 . 1 . . . . . . . . 5369 1 60 . 1 1 10 10 CYS HB2 H 1 3.19 0.001 . 2 . . . . . . . . 5369 1 61 . 1 1 10 10 CYS HB3 H 1 3.08 0.000 . 2 . . . . . . . . 5369 1 62 . 1 1 11 11 ARG H H 1 8.08 0.001 . 1 . . . . . . . . 5369 1 63 . 1 1 11 11 ARG HA H 1 4.09 0.002 . 1 . . . . . . . . 5369 1 64 . 1 1 11 11 ARG HB2 H 1 1.94 0.001 . 2 . . . . . . . . 5369 1 65 . 1 1 11 11 ARG HB3 H 1 1.77 0.002 . 2 . . . . . . . . 5369 1 66 . 1 1 11 11 ARG HG2 H 1 1.60 0.001 . 1 . . . . . . . . 5369 1 67 . 1 1 11 11 ARG HG3 H 1 1.60 0.001 . 1 . . . . . . . . 5369 1 68 . 1 1 11 11 ARG HD2 H 1 3.31 0.002 . 2 . . . . . . . . 5369 1 69 . 1 1 11 11 ARG HD3 H 1 3.18 0.001 . 2 . . . . . . . . 5369 1 70 . 1 1 12 12 THR H H 1 8.02 0.001 . 1 . . . . . . . . 5369 1 71 . 1 1 12 12 THR HA H 1 4.02 0.002 . 1 . . . . . . . . 5369 1 72 . 1 1 12 12 THR HB H 1 4.18 0.002 . 1 . . . . . . . . 5369 1 73 . 1 1 12 12 THR HG21 H 1 1.26 0.001 . 1 . . . . . . . . 5369 1 74 . 1 1 12 12 THR HG22 H 1 1.26 0.001 . 1 . . . . . . . . 5369 1 75 . 1 1 12 12 THR HG23 H 1 1.26 0.001 . 1 . . . . . . . . 5369 1 76 . 1 1 13 13 MET H H 1 7.78 0.002 . 1 . . . . . . . . 5369 1 77 . 1 1 13 13 MET HA H 1 4.38 0.004 . 1 . . . . . . . . 5369 1 78 . 1 1 13 13 MET HB2 H 1 2.22 0.002 . 2 . . . . . . . . 5369 1 79 . 1 1 13 13 MET HB3 H 1 2.14 0.001 . 2 . . . . . . . . 5369 1 80 . 1 1 13 13 MET HG2 H 1 2.67 0.004 . 2 . . . . . . . . 5369 1 81 . 1 1 13 13 MET HG3 H 1 2.52 0.001 . 2 . . . . . . . . 5369 1 82 . 1 1 14 14 LYS H H 1 7.92 0.002 . 1 . . . . . . . . 5369 1 83 . 1 1 14 14 LYS HA H 1 3.68 0.001 . 1 . . . . . . . . 5369 1 84 . 1 1 14 14 LYS HB2 H 1 1.96 0.006 . 2 . . . . . . . . 5369 1 85 . 1 1 14 14 LYS HB3 H 1 1.92 0.001 . 2 . . . . . . . . 5369 1 86 . 1 1 14 14 LYS HG2 H 1 1.38 0.000 . 2 . . . . . . . . 5369 1 87 . 1 1 14 14 LYS HG3 H 1 1.32 0.001 . 2 . . . . . . . . 5369 1 88 . 1 1 14 14 LYS HD2 H 1 1.74 0.000 . 2 . . . . . . . . 5369 1 89 . 1 1 14 14 LYS HD3 H 1 1.60 0.000 . 2 . . . . . . . . 5369 1 90 . 1 1 14 14 LYS HE2 H 1 3.02 0.001 . 1 . . . . . . . . 5369 1 91 . 1 1 14 14 LYS HE3 H 1 3.02 0.001 . 1 . . . . . . . . 5369 1 92 . 1 1 15 15 ASN H H 1 8.76 0.001 . 1 . . . . . . . . 5369 1 93 . 1 1 15 15 ASN HA H 1 4.94 0.001 . 1 . . . . . . . . 5369 1 94 . 1 1 15 15 ASN HB2 H 1 3.04 0.002 . 2 . . . . . . . . 5369 1 95 . 1 1 15 15 ASN HB3 H 1 2.55 0.001 . 2 . . . . . . . . 5369 1 96 . 1 1 15 15 ASN HD21 H 1 7.83 0.001 . 2 . . . . . . . . 5369 1 97 . 1 1 15 15 ASN HD22 H 1 7.06 0.001 . 2 . . . . . . . . 5369 1 98 . 1 1 16 16 VAL H H 1 8.89 0.000 . 1 . . . . . . . . 5369 1 99 . 1 1 16 16 VAL HA H 1 3.58 0.005 . 1 . . . . . . . . 5369 1 100 . 1 1 16 16 VAL HB H 1 2.10 0.004 . 1 . . . . . . . . 5369 1 101 . 1 1 16 16 VAL HG11 H 1 1.06 0.002 . 2 . . . . . . . . 5369 1 102 . 1 1 16 16 VAL HG12 H 1 1.06 0.002 . 2 . . . . . . . . 5369 1 103 . 1 1 16 16 VAL HG13 H 1 1.06 0.002 . 2 . . . . . . . . 5369 1 104 . 1 1 16 16 VAL HG21 H 1 1.14 0.003 . 2 . . . . . . . . 5369 1 105 . 1 1 16 16 VAL HG22 H 1 1.14 0.003 . 2 . . . . . . . . 5369 1 106 . 1 1 16 16 VAL HG23 H 1 1.14 0.003 . 2 . . . . . . . . 5369 1 107 . 1 1 17 17 LEU H H 1 8.10 0.001 . 1 . . . . . . . . 5369 1 108 . 1 1 17 17 LEU HA H 1 4.12 0.003 . 1 . . . . . . . . 5369 1 109 . 1 1 17 17 LEU HB2 H 1 1.85 0.000 . 2 . . . . . . . . 5369 1 110 . 1 1 17 17 LEU HB3 H 1 1.60 0.001 . 2 . . . . . . . . 5369 1 111 . 1 1 17 17 LEU HG H 1 1.71 0.001 . 1 . . . . . . . . 5369 1 112 . 1 1 17 17 LEU HD11 H 1 0.97 0.001 . 2 . . . . . . . . 5369 1 113 . 1 1 17 17 LEU HD12 H 1 0.97 0.001 . 2 . . . . . . . . 5369 1 114 . 1 1 17 17 LEU HD13 H 1 0.97 0.001 . 2 . . . . . . . . 5369 1 115 . 1 1 17 17 LEU HD21 H 1 0.92 0.001 . 2 . . . . . . . . 5369 1 116 . 1 1 17 17 LEU HD22 H 1 0.92 0.001 . 2 . . . . . . . . 5369 1 117 . 1 1 17 17 LEU HD23 H 1 0.92 0.001 . 2 . . . . . . . . 5369 1 118 . 1 1 18 18 ASN H H 1 8.25 0.001 . 1 . . . . . . . . 5369 1 119 . 1 1 18 18 ASN HA H 1 4.44 0.003 . 1 . . . . . . . . 5369 1 120 . 1 1 18 18 ASN HB2 H 1 3.00 0.003 . 2 . . . . . . . . 5369 1 121 . 1 1 18 18 ASN HB3 H 1 2.75 0.002 . 2 . . . . . . . . 5369 1 122 . 1 1 18 18 ASN HD21 H 1 7.89 0.002 . 2 . . . . . . . . 5369 1 123 . 1 1 18 18 ASN HD22 H 1 7.32 0.001 . 2 . . . . . . . . 5369 1 124 . 1 1 19 19 HIS H H 1 7.98 0.001 . 1 . . . . . . . . 5369 1 125 . 1 1 19 19 HIS HA H 1 3.87 0.001 . 1 . . . . . . . . 5369 1 126 . 1 1 19 19 HIS HB2 H 1 3.13 0.003 . 2 . . . . . . . . 5369 1 127 . 1 1 19 19 HIS HB3 H 1 3.09 0.001 . 2 . . . . . . . . 5369 1 128 . 1 1 19 19 HIS HD2 H 1 6.75 0.001 . 1 . . . . . . . . 5369 1 129 . 1 1 19 19 HIS HE1 H 1 7.75 0.001 . 1 . . . . . . . . 5369 1 130 . 1 1 20 20 MET H H 1 8.03 0.001 . 1 . . . . . . . . 5369 1 131 . 1 1 20 20 MET HA H 1 3.95 0.001 . 1 . . . . . . . . 5369 1 132 . 1 1 20 20 MET HB2 H 1 2.17 0.003 . 1 . . . . . . . . 5369 1 133 . 1 1 20 20 MET HB3 H 1 2.17 0.003 . 1 . . . . . . . . 5369 1 134 . 1 1 20 20 MET HG2 H 1 2.81 0.001 . 2 . . . . . . . . 5369 1 135 . 1 1 20 20 MET HG3 H 1 2.77 0.001 . 2 . . . . . . . . 5369 1 136 . 1 1 21 21 THR H H 1 7.09 0.001 . 1 . . . . . . . . 5369 1 137 . 1 1 21 21 THR HA H 1 4.11 0.001 . 1 . . . . . . . . 5369 1 138 . 1 1 21 21 THR HB H 1 4.29 0.001 . 1 . . . . . . . . 5369 1 139 . 1 1 21 21 THR HG21 H 1 1.38 0.002 . 1 . . . . . . . . 5369 1 140 . 1 1 21 21 THR HG22 H 1 1.38 0.002 . 1 . . . . . . . . 5369 1 141 . 1 1 21 21 THR HG23 H 1 1.38 0.002 . 1 . . . . . . . . 5369 1 142 . 1 1 22 22 HIS H H 1 7.01 0.001 . 1 . . . . . . . . 5369 1 143 . 1 1 22 22 HIS HA H 1 5.03 0.010 . 1 . . . . . . . . 5369 1 144 . 1 1 22 22 HIS HB2 H 1 3.52 0.004 . 2 . . . . . . . . 5369 1 145 . 1 1 22 22 HIS HB3 H 1 2.83 0.004 . 2 . . . . . . . . 5369 1 146 . 1 1 22 22 HIS HD2 H 1 6.54 0.001 . 1 . . . . . . . . 5369 1 147 . 1 1 22 22 HIS HE1 H 1 7.86 0.001 . 1 . . . . . . . . 5369 1 148 . 1 1 23 23 CYS H H 1 7.09 0.002 . 1 . . . . . . . . 5369 1 149 . 1 1 23 23 CYS HA H 1 3.85 0.004 . 1 . . . . . . . . 5369 1 150 . 1 1 23 23 CYS HB2 H 1 2.16 0.004 . 2 . . . . . . . . 5369 1 151 . 1 1 23 23 CYS HB3 H 1 2.38 0.005 . 2 . . . . . . . . 5369 1 152 . 1 1 24 24 GLN HA H 1 4.56 0.001 . 1 . . . . . . . . 5369 1 153 . 1 1 24 24 GLN HB2 H 1 2.31 0.000 . 2 . . . . . . . . 5369 1 154 . 1 1 24 24 GLN HB3 H 1 1.92 0.001 . 2 . . . . . . . . 5369 1 155 . 1 1 24 24 GLN HG2 H 1 2.44 0.002 . 2 . . . . . . . . 5369 1 156 . 1 1 24 24 GLN HG3 H 1 2.39 0.002 . 2 . . . . . . . . 5369 1 157 . 1 1 24 24 GLN HE21 H 1 7.67 0.000 . 2 . . . . . . . . 5369 1 158 . 1 1 24 24 GLN HE22 H 1 7.00 0.000 . 2 . . . . . . . . 5369 1 159 . 1 1 25 25 ALA H H 1 8.79 0.000 . 1 . . . . . . . . 5369 1 160 . 1 1 25 25 ALA HA H 1 4.27 0.001 . 1 . . . . . . . . 5369 1 161 . 1 1 25 25 ALA HB1 H 1 1.45 0.002 . 1 . . . . . . . . 5369 1 162 . 1 1 25 25 ALA HB2 H 1 1.45 0.002 . 1 . . . . . . . . 5369 1 163 . 1 1 25 25 ALA HB3 H 1 1.45 0.002 . 1 . . . . . . . . 5369 1 164 . 1 1 26 26 GLY H H 1 8.73 0.001 . 1 . . . . . . . . 5369 1 165 . 1 1 26 26 GLY HA2 H 1 4.09 0.001 . 2 . . . . . . . . 5369 1 166 . 1 1 26 26 GLY HA3 H 1 3.81 0.001 . 2 . . . . . . . . 5369 1 167 . 1 1 27 27 LYS H H 1 8.25 0.003 . 1 . . . . . . . . 5369 1 168 . 1 1 27 27 LYS HA H 1 4.44 0.002 . 1 . . . . . . . . 5369 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 5369 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5369 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 VAL H . . . . 1 1 2 2 VAL HA . . . 3.0 . . 0.2 . . . . . . . . . . . 5369 1 2 3JHNHA . 1 1 3 3 ARG H . . . . 1 1 3 3 ARG HA . . . 3.5 . . 0.2 . . . . . . . . . . . 5369 1 3 3JHNHA . 1 1 5 5 CYS H . . . . 1 1 5 5 CYS HA . . . 3.5 . . 0.2 . . . . . . . . . . . 5369 1 4 3JHNHA . 1 1 7 7 LEU H . . . . 1 1 7 7 LEU HA . . . 7.5 . . 0.2 . . . . . . . . . . . 5369 1 5 3JHNHA . 1 1 13 13 MET H . . . . 1 1 13 13 MET HA . . . 10.0 . . 0.2 . . . . . . . . . . . 5369 1 6 3JHNHA . 1 1 14 14 LYS H . . . . 1 1 14 14 LYS HA . . . 5.7 . . 0.2 . . . . . . . . . . . 5369 1 7 3JHNHA . 1 1 15 15 ASN H . . . . 1 1 15 15 ASN HA . . . 7.5 . . 0.2 . . . . . . . . . . . 5369 1 8 3JHNHA . 1 1 17 17 LEU H . . . . 1 1 17 17 LEU HA . . . 4.0 . . 0.2 . . . . . . . . . . . 5369 1 9 3JHNHA . 1 1 18 18 ASN H . . . . 1 1 18 18 ASN HA . . . 3.9 . . 0.2 . . . . . . . . . . . 5369 1 10 3JHNHA . 1 1 25 25 ALA H . . . . 1 1 25 25 ALA HA . . . 4.0 . . 0.2 . . . . . . . . . . . 5369 1 stop_ save_