data_6325 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6325 _Entry.Title ; Assessment of the robustness of a serendipitous zinc-binding fold: mutagenesis and protein grafting ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-09-24 _Entry.Accession_date 2004-09-24 _Entry.Last_release_date 2005-03-16 _Entry.Original_release_date 2005-03-16 _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. . 6325 2 C. Liew . K. . 6325 3 J. Wilce . A. . 6325 4 M. Crossley . . . 6325 5 J. Matthews . M. . 6325 6 J. Mackay . P. . 6325 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6325 coupling_constants 1 6325 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 150 6325 'coupling constants' 5 6325 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 . . 2005-03-16 2004-09-24 original author . 6325 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6326 DFF5 6325 BMRB 6327 DFF2 6325 BMRB 6328 MM2 6325 BMRB 6329 MM1 6325 PDB 1WO7 'BMRB Entry Tracking System' 6325 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6325 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15698569 _Citation.Full_citation . _Citation.Title ; Assessment of the robustness of a serendipitous zinc-binding fold: mutagenesis and protein grafting ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 2 _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 257 _Citation.Page_last 266 _Citation.Year 2005 _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. . 6325 1 2 C. Liew . K. . 6325 1 3 A. Kwan . H. . 6325 1 4 J. Wilce . A. . 6325 1 5 M. Crossley . . . 6325 1 6 J. Matthews . M. . 6325 1 7 J. Mackay . P. . 6325 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'protein design' 6325 1 'zinc finger' 6325 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DFF7 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DFF7 _Assembly.Entry_ID 6325 _Assembly.ID 1 _Assembly.Name 'CREB Binding Protein (E.C.2.3.1.48)' _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 E.C.2.3.1.48 _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 6325 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 $DFF7 . . . native . . . . . 6325 1 2 'ZINC (II) ION' 2 $ZN . . . native . . . . . 6325 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 5 5 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6325 1 2 coordination single . 1 . 1 CYS 10 10 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6325 1 3 coordination single . 1 . 1 HIS 19 19 ND1 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6325 1 4 coordination single . 1 . 1 CYS 23 23 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 6325 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 . PDB 1WO7 . . . . . . 6325 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'CREB Binding Protein (E.C.2.3.1.48)' abbreviation 6325 1 'CREB Binding Protein (E.C.2.3.1.48)' system 6325 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DFF7 _Entity.Sf_category entity _Entity.Sf_framecode DFF7 _Entity.Entry_ID 6325 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CREB Binding Protein (E.C.2.3.1.48)' _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 ; FVSTCYLPKCAAAANVAAHI THCYK ; _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 25 _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 . _Entity.DB_query_revised_last_date 2015-01-28 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 1WO7 . "Solution Structure Of Designed Functional Finger 7 (Dff7): Designed Mutant Based On Non-Native Chance Domain" . . . . . 100.00 25 100.00 100.00 1.28e-07 . . . . 6325 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CREB Binding Protein (E.C.2.3.1.48)' abbreviation 6325 1 'CREB Binding Protein (E.C.2.3.1.48)' common 6325 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 . PHE . 6325 1 2 . VAL . 6325 1 3 . SER . 6325 1 4 . THR . 6325 1 5 . CYS . 6325 1 6 . TYR . 6325 1 7 . LEU . 6325 1 8 . PRO . 6325 1 9 . LYS . 6325 1 10 . CYS . 6325 1 11 . ALA . 6325 1 12 . ALA . 6325 1 13 . ALA . 6325 1 14 . ALA . 6325 1 15 . ASN . 6325 1 16 . VAL . 6325 1 17 . ALA . 6325 1 18 . ALA . 6325 1 19 . HIS . 6325 1 20 . ILE . 6325 1 21 . THR . 6325 1 22 . HIS . 6325 1 23 . CYS . 6325 1 24 . TYR . 6325 1 25 . LYS . 6325 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 . PHE 1 1 6325 1 . VAL 2 2 6325 1 . SER 3 3 6325 1 . THR 4 4 6325 1 . CYS 5 5 6325 1 . TYR 6 6 6325 1 . LEU 7 7 6325 1 . PRO 8 8 6325 1 . LYS 9 9 6325 1 . CYS 10 10 6325 1 . ALA 11 11 6325 1 . ALA 12 12 6325 1 . ALA 13 13 6325 1 . ALA 14 14 6325 1 . ASN 15 15 6325 1 . VAL 16 16 6325 1 . ALA 17 17 6325 1 . ALA 18 18 6325 1 . HIS 19 19 6325 1 . ILE 20 20 6325 1 . THR 21 21 6325 1 . HIS 22 22 6325 1 . CYS 23 23 6325 1 . TYR 24 24 6325 1 . LYS 25 25 6325 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 6325 _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 . 6325 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 6325 _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 $DFF7 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6325 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 6325 _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 $DFF7 . 'Chemically synthesized' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6325 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 6325 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jun 15 12:20:01 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 InChI=1S/Zn/q+2 InChI InChI 1.03 6325 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6325 ZN [Zn++] SMILES CACTVS 3.341 6325 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 6325 ZN [Zn+2] SMILES ACDLabs 10.04 6325 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6325 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6325 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 6325 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6325 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 . 6325 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6325 _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 (E.C.2.3.1.48)' . . . 1 $DFF7 . . 0.25 . . mM . . . . 6325 1 2 TCEP . . . . . . . 0.000 . . mM . . . . 6325 1 3 ZnSO4 . . . . . . . 1 . . mM . . . . 6325 1 4 D2O . . . . . . . 5 . . % . . . . 6325 1 5 H2O . . . . . . . 95 . . % . . . . 6325 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 6325 _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 7.0 . pH 6325 1 pressure 1 . atm 6325 1 temperature 275 . K 6325 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6325 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.5 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6325 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6325 _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' 6325 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6325 _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' 6325 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6325 _Software.ID 4 _Software.Name CNS _Software.Version 1.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6325 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6325 _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 6325 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 6325 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 6325 _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 $NMR_spectrometer . . . . . . . . . . . . . . . . 6325 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6325 1 3 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6325 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 6325 _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 $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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 6325 _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 $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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 6325 _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 $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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 6325 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 . . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6325 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 6325 _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 . 6325 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 PHE H H 1 7.143 0.000 . . . . . . . . . . 6325 1 2 . 1 1 1 1 PHE HA H 1 4.137 0.002 . . . . . . . . . . 6325 1 3 . 1 1 1 1 PHE HB2 H 1 3.231 0.001 . . . . . . . . . . 6325 1 4 . 1 1 1 1 PHE HB3 H 1 2.833 0.001 . . . . . . . . . . 6325 1 5 . 1 1 1 1 PHE HD1 H 1 7.334 0.001 . . . . . . . . . . 6325 1 6 . 1 1 1 1 PHE HE1 H 1 7.430 0.001 . . . . . . . . . . 6325 1 7 . 1 1 2 2 VAL H H 1 9.053 0.001 . . . . . . . . . . 6325 1 8 . 1 1 2 2 VAL HA H 1 2.272 0.001 . . . . . . . . . . 6325 1 9 . 1 1 2 2 VAL HB H 1 1.658 0.001 . . . . . . . . . . 6325 1 10 . 1 1 2 2 VAL HG11 H 1 0.855 0.001 . . . . . . . . . . 6325 1 11 . 1 1 2 2 VAL HG12 H 1 0.855 0.001 . . . . . . . . . . 6325 1 12 . 1 1 2 2 VAL HG13 H 1 0.855 0.001 . . . . . . . . . . 6325 1 13 . 1 1 2 2 VAL HG21 H 1 0.709 0.002 . . . . . . . . . . 6325 1 14 . 1 1 2 2 VAL HG22 H 1 0.709 0.002 . . . . . . . . . . 6325 1 15 . 1 1 2 2 VAL HG23 H 1 0.709 0.002 . . . . . . . . . . 6325 1 16 . 1 1 3 3 SER H H 1 7.202 0.001 . . . . . . . . . . 6325 1 17 . 1 1 3 3 SER HA H 1 4.226 0.001 . . . . . . . . . . 6325 1 18 . 1 1 3 3 SER HB2 H 1 3.848 0.000 . . . . . . . . . . 6325 1 19 . 1 1 3 3 SER HB3 H 1 3.793 0.001 . . . . . . . . . . 6325 1 20 . 1 1 4 4 THR H H 1 7.366 0.001 . . . . . . . . . . 6325 1 21 . 1 1 4 4 THR HA H 1 4.525 0.001 . . . . . . . . . . 6325 1 22 . 1 1 4 4 THR HB H 1 4.679 0.000 . . . . . . . . . . 6325 1 23 . 1 1 4 4 THR HG21 H 1 1.100 0.000 . . . . . . . . . . 6325 1 24 . 1 1 4 4 THR HG22 H 1 1.100 0.000 . . . . . . . . . . 6325 1 25 . 1 1 4 4 THR HG23 H 1 1.100 0.000 . . . . . . . . . . 6325 1 26 . 1 1 5 5 CYS H H 1 7.286 0.002 . . . . . . . . . . 6325 1 27 . 1 1 5 5 CYS HA H 1 4.069 0.001 . . . . . . . . . . 6325 1 28 . 1 1 5 5 CYS HB2 H 1 2.904 0.002 . . . . . . . . . . 6325 1 29 . 1 1 5 5 CYS HB3 H 1 2.675 0.003 . . . . . . . . . . 6325 1 30 . 1 1 6 6 TYR H H 1 7.836 0.005 . . . . . . . . . . 6325 1 31 . 1 1 6 6 TYR HA H 1 4.575 0.003 . . . . . . . . . . 6325 1 32 . 1 1 6 6 TYR HB2 H 1 3.276 0.005 . . . . . . . . . . 6325 1 33 . 1 1 6 6 TYR HB3 H 1 3.193 0.003 . . . . . . . . . . 6325 1 34 . 1 1 6 6 TYR HD1 H 1 7.251 0.001 . . . . . . . . . . 6325 1 35 . 1 1 6 6 TYR HE1 H 1 6.854 0.000 . . . . . . . . . . 6325 1 36 . 1 1 7 7 LEU H H 1 8.917 0.001 . . . . . . . . . . 6325 1 37 . 1 1 7 7 LEU HA H 1 4.599 0.000 . . . . . . . . . . 6325 1 38 . 1 1 7 7 LEU HB2 H 1 2.099 0.003 . . . . . . . . . . 6325 1 39 . 1 1 7 7 LEU HB3 H 1 1.239 0.000 . . . . . . . . . . 6325 1 40 . 1 1 7 7 LEU HG H 1 0.777 0.001 . . . . . . . . . . 6325 1 41 . 1 1 7 7 LEU HD11 H 1 0.651 0.001 . . . . . . . . . . 6325 1 42 . 1 1 7 7 LEU HD12 H 1 0.651 0.001 . . . . . . . . . . 6325 1 43 . 1 1 7 7 LEU HD13 H 1 0.651 0.001 . . . . . . . . . . 6325 1 44 . 1 1 7 7 LEU HD21 H 1 0.190 0.001 . . . . . . . . . . 6325 1 45 . 1 1 7 7 LEU HD22 H 1 0.190 0.001 . . . . . . . . . . 6325 1 46 . 1 1 7 7 LEU HD23 H 1 0.190 0.001 . . . . . . . . . . 6325 1 47 . 1 1 8 8 PRO HA H 1 4.260 0.002 . . . . . . . . . . 6325 1 48 . 1 1 8 8 PRO HB2 H 1 2.348 0.001 . . . . . . . . . . 6325 1 49 . 1 1 8 8 PRO HB3 H 1 1.932 0.001 . . . . . . . . . . 6325 1 50 . 1 1 8 8 PRO HG2 H 1 2.076 0.002 . . . . . . . . . . 6325 1 51 . 1 1 8 8 PRO HD2 H 1 4.177 0.001 . . . . . . . . . . 6325 1 52 . 1 1 8 8 PRO HD3 H 1 3.899 0.000 . . . . . . . . . . 6325 1 53 . 1 1 9 9 LYS H H 1 8.987 0.002 . . . . . . . . . . 6325 1 54 . 1 1 9 9 LYS HA H 1 4.042 0.001 . . . . . . . . . . 6325 1 55 . 1 1 9 9 LYS HB2 H 1 1.865 0.000 . . . . . . . . . . 6325 1 56 . 1 1 9 9 LYS HB3 H 1 1.800 0.002 . . . . . . . . . . 6325 1 57 . 1 1 9 9 LYS HG2 H 1 1.511 0.001 . . . . . . . . . . 6325 1 58 . 1 1 9 9 LYS HG3 H 1 1.393 0.001 . . . . . . . . . . 6325 1 59 . 1 1 9 9 LYS HD2 H 1 1.648 0.001 . . . . . . . . . . 6325 1 60 . 1 1 9 9 LYS HE2 H 1 2.965 0.001 . . . . . . . . . . 6325 1 61 . 1 1 10 10 CYS H H 1 7.244 0.001 . . . . . . . . . . 6325 1 62 . 1 1 10 10 CYS HA H 1 4.091 0.000 . . . . . . . . . . 6325 1 63 . 1 1 10 10 CYS HB2 H 1 3.625 0.001 . . . . . . . . . . 6325 1 64 . 1 1 10 10 CYS HB3 H 1 2.873 0.002 . . . . . . . . . . 6325 1 65 . 1 1 11 11 ALA HA H 1 4.235 0.003 . . . . . . . . . . 6325 1 66 . 1 1 11 11 ALA HB1 H 1 1.382 0.000 . . . . . . . . . . 6325 1 67 . 1 1 11 11 ALA HB2 H 1 1.382 0.000 . . . . . . . . . . 6325 1 68 . 1 1 11 11 ALA HB3 H 1 1.382 0.000 . . . . . . . . . . 6325 1 69 . 1 1 12 12 ALA H H 1 8.005 0.000 . . . . . . . . . . 6325 1 70 . 1 1 12 12 ALA HA H 1 4.046 0.000 . . . . . . . . . . 6325 1 71 . 1 1 12 12 ALA HB1 H 1 1.394 0.002 . . . . . . . . . . 6325 1 72 . 1 1 12 12 ALA HB2 H 1 1.394 0.002 . . . . . . . . . . 6325 1 73 . 1 1 12 12 ALA HB3 H 1 1.394 0.002 . . . . . . . . . . 6325 1 74 . 1 1 13 13 ALA H H 1 7.384 0.001 . . . . . . . . . . 6325 1 75 . 1 1 13 13 ALA HA H 1 4.150 0.000 . . . . . . . . . . 6325 1 76 . 1 1 13 13 ALA HB1 H 1 1.545 0.001 . . . . . . . . . . 6325 1 77 . 1 1 13 13 ALA HB2 H 1 1.545 0.001 . . . . . . . . . . 6325 1 78 . 1 1 13 13 ALA HB3 H 1 1.545 0.001 . . . . . . . . . . 6325 1 79 . 1 1 14 14 ALA H H 1 7.854 0.001 . . . . . . . . . . 6325 1 80 . 1 1 14 14 ALA HA H 1 3.709 0.002 . . . . . . . . . . 6325 1 81 . 1 1 14 14 ALA HB1 H 1 1.359 0.002 . . . . . . . . . . 6325 1 82 . 1 1 14 14 ALA HB2 H 1 1.359 0.002 . . . . . . . . . . 6325 1 83 . 1 1 14 14 ALA HB3 H 1 1.359 0.002 . . . . . . . . . . 6325 1 84 . 1 1 15 15 ASN H H 1 8.806 0.002 . . . . . . . . . . 6325 1 85 . 1 1 15 15 ASN HA H 1 4.957 0.001 . . . . . . . . . . 6325 1 86 . 1 1 15 15 ASN HB2 H 1 3.036 0.001 . . . . . . . . . . 6325 1 87 . 1 1 15 15 ASN HB3 H 1 2.556 0.003 . . . . . . . . . . 6325 1 88 . 1 1 15 15 ASN HD21 H 1 7.838 0.003 . . . . . . . . . . 6325 1 89 . 1 1 15 15 ASN HD22 H 1 7.072 0.002 . . . . . . . . . . 6325 1 90 . 1 1 16 16 VAL H H 1 8.960 0.002 . . . . . . . . . . 6325 1 91 . 1 1 16 16 VAL HA H 1 3.486 0.002 . . . . . . . . . . 6325 1 92 . 1 1 16 16 VAL HB H 1 2.066 0.002 . . . . . . . . . . 6325 1 93 . 1 1 16 16 VAL HG11 H 1 1.134 0.004 . . . . . . . . . . 6325 1 94 . 1 1 16 16 VAL HG12 H 1 1.134 0.004 . . . . . . . . . . 6325 1 95 . 1 1 16 16 VAL HG13 H 1 1.134 0.004 . . . . . . . . . . 6325 1 96 . 1 1 16 16 VAL HG21 H 1 1.063 0.001 . . . . . . . . . . 6325 1 97 . 1 1 16 16 VAL HG22 H 1 1.063 0.001 . . . . . . . . . . 6325 1 98 . 1 1 16 16 VAL HG23 H 1 1.063 0.001 . . . . . . . . . . 6325 1 99 . 1 1 17 17 ALA H H 1 8.135 0.002 . . . . . . . . . . 6325 1 100 . 1 1 17 17 ALA HA H 1 4.068 0.001 . . . . . . . . . . 6325 1 101 . 1 1 17 17 ALA HB1 H 1 1.438 0.002 . . . . . . . . . . 6325 1 102 . 1 1 17 17 ALA HB2 H 1 1.438 0.002 . . . . . . . . . . 6325 1 103 . 1 1 17 17 ALA HB3 H 1 1.438 0.002 . . . . . . . . . . 6325 1 104 . 1 1 18 18 ALA H H 1 7.594 0.002 . . . . . . . . . . 6325 1 105 . 1 1 18 18 ALA HA H 1 4.194 0.000 . . . . . . . . . . 6325 1 106 . 1 1 18 18 ALA HB1 H 1 1.458 0.003 . . . . . . . . . . 6325 1 107 . 1 1 18 18 ALA HB2 H 1 1.458 0.003 . . . . . . . . . . 6325 1 108 . 1 1 18 18 ALA HB3 H 1 1.458 0.003 . . . . . . . . . . 6325 1 109 . 1 1 19 19 HIS H H 1 7.727 0.002 . . . . . . . . . . 6325 1 110 . 1 1 19 19 HIS HA H 1 3.868 0.002 . . . . . . . . . . 6325 1 111 . 1 1 19 19 HIS HB2 H 1 3.064 0.001 . . . . . . . . . . 6325 1 112 . 1 1 19 19 HIS HB3 H 1 2.934 0.002 . . . . . . . . . . 6325 1 113 . 1 1 19 19 HIS HD2 H 1 6.710 0.002 . . . . . . . . . . 6325 1 114 . 1 1 19 19 HIS HE1 H 1 7.736 0.002 . . . . . . . . . . 6325 1 115 . 1 1 20 20 ILE H H 1 8.042 0.001 . . . . . . . . . . 6325 1 116 . 1 1 20 20 ILE HA H 1 3.814 0.001 . . . . . . . . . . 6325 1 117 . 1 1 20 20 ILE HB H 1 1.988 0.000 . . . . . . . . . . 6325 1 118 . 1 1 20 20 ILE HG13 H 1 0.969 0.003 . . . . . . . . . . 6325 1 119 . 1 1 20 20 ILE HG12 H 1 1.411 0.002 . . . . . . . . . . 6325 1 120 . 1 1 20 20 ILE HD11 H 1 0.864 0.002 . . . . . . . . . . 6325 1 121 . 1 1 20 20 ILE HD12 H 1 0.864 0.002 . . . . . . . . . . 6325 1 122 . 1 1 20 20 ILE HD13 H 1 0.864 0.002 . . . . . . . . . . 6325 1 123 . 1 1 21 21 THR H H 1 6.876 0.001 . . . . . . . . . . 6325 1 124 . 1 1 21 21 THR HA H 1 4.067 0.001 . . . . . . . . . . 6325 1 125 . 1 1 21 21 THR HB H 1 4.269 0.000 . . . . . . . . . . 6325 1 126 . 1 1 21 21 THR HG21 H 1 1.321 0.001 . . . . . . . . . . 6325 1 127 . 1 1 21 21 THR HG22 H 1 1.321 0.001 . . . . . . . . . . 6325 1 128 . 1 1 21 21 THR HG23 H 1 1.321 0.001 . . . . . . . . . . 6325 1 129 . 1 1 22 22 HIS H H 1 7.341 0.001 . . . . . . . . . . 6325 1 130 . 1 1 22 22 HIS HA H 1 4.923 0.002 . . . . . . . . . . 6325 1 131 . 1 1 22 22 HIS HB2 H 1 3.584 0.002 . . . . . . . . . . 6325 1 132 . 1 1 22 22 HIS HB3 H 1 2.760 0.002 . . . . . . . . . . 6325 1 133 . 1 1 22 22 HIS HD2 H 1 6.451 0.001 . . . . . . . . . . 6325 1 134 . 1 1 22 22 HIS HE1 H 1 7.889 0.001 . . . . . . . . . . 6325 1 135 . 1 1 23 23 CYS H H 1 6.927 0.001 . . . . . . . . . . 6325 1 136 . 1 1 23 23 CYS HA H 1 4.013 0.001 . . . . . . . . . . 6325 1 137 . 1 1 23 23 CYS HB2 H 1 2.188 0.001 . . . . . . . . . . 6325 1 138 . 1 1 23 23 CYS HB3 H 1 2.092 0.001 . . . . . . . . . . 6325 1 139 . 1 1 24 24 TYR H H 1 8.123 0.007 . . . . . . . . . . 6325 1 140 . 1 1 24 24 TYR HA H 1 4.712 0.002 . . . . . . . . . . 6325 1 141 . 1 1 24 24 TYR HB2 H 1 3.169 0.002 . . . . . . . . . . 6325 1 142 . 1 1 24 24 TYR HB3 H 1 2.958 0.003 . . . . . . . . . . 6325 1 143 . 1 1 24 24 TYR HD1 H 1 7.139 0.002 . . . . . . . . . . 6325 1 144 . 1 1 24 24 TYR HE1 H 1 6.795 0.004 . . . . . . . . . . 6325 1 145 . 1 1 25 25 LYS H H 1 8.137 0.000 . . . . . . . . . . 6325 1 146 . 1 1 25 25 LYS HA H 1 4.091 0.001 . . . . . . . . . . 6325 1 147 . 1 1 25 25 LYS HB2 H 1 1.446 0.001 . . . . . . . . . . 6325 1 148 . 1 1 25 25 LYS HG2 H 1 1.143 0.000 . . . . . . . . . . 6325 1 149 . 1 1 25 25 LYS HD2 H 1 1.535 0.001 . . . . . . . . . . 6325 1 150 . 1 1 25 25 LYS HE2 H 1 2.901 0.000 . . . . . . . . . . 6325 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 6325 _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 600 _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 . 6325 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 3 3 SER H H 1 . . 1 1 3 3 SER HA H 1 . 5.1 . . 0.5 . . . . . . . . . . . 6325 1 2 3JHNHA . 1 1 5 5 CYS H H 1 . . 1 1 5 5 CYS HA H 1 . 2.0 . . 0.5 . . . . . . . . . . . 6325 1 3 3JHNHA . 1 1 7 7 LEU H H 1 . . 1 1 7 7 LEU HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . 6325 1 4 3JHNHA . 1 1 15 15 ASN H H 1 . . 1 1 15 15 ASN HA H 1 . 10.0 . . 0.5 . . . . . . . . . . . 6325 1 5 3JHNHA . 1 1 16 16 VAL H H 1 . . 1 1 16 16 VAL HA H 1 . 5.3 . . 0.5 . . . . . . . . . . . 6325 1 stop_ save_