data_26754 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26754 _Entry.Title ; BAZ2A PHD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-09 _Entry.Accession_date 2016-03-09 _Entry.Last_release_date 2016-03-09 _Entry.Original_release_date 2016-03-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Alessio Bortoluzzi . . . . 26754 2 Alessio Ciulli . . . . 26754 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26754 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 160 26754 '15N chemical shifts' 53 26754 '1H chemical shifts' 53 26754 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-06-09 2016-03-09 update BMRB 'update entry citation' 26754 1 . . 2017-04-13 2016-03-09 original author 'original release' 26754 stop_ save_ ############### # Citations # ############### save_citattion_1 _Citation.Sf_category citations _Citation.Sf_framecode citattion_1 _Citation.Entry_ID 26754 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1042/BCJ20161053 _Citation.PubMed_ID 28341809 _Citation.Full_citation . _Citation.Title ; Structural Basis of Molecular Recognition of Helical Histone H3 Tail by PHD Finger Domains ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem J.' _Citation.Journal_name_full . _Citation.Journal_volume 474 _Citation.Journal_issue 10 _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 1633 _Citation.Page_last 1651 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alessio Bortoluzzi . . . . 26754 1 2 Anastasia Amato . . . . 26754 1 3 Xavier Lucas . . . . 26754 1 4 Manuel Blank . . . . 26754 1 5 Alessio Ciulli . . . . 26754 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26754 _Assembly.ID 1 _Assembly.Name 'PHD domain of human BAZ2A' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'BAZ2A PHD' 1 $BAZ2A_PHD A . yes native no no . . . 26754 1 2 Zinc1 2 $entity_ZN A . no na no no . . . 26754 1 3 Zinc2 2 $entity_ZN A . no na no no . . . 26754 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 'metal coordination' single . 1 . 1 CYS 9 9 SG . 2 . 2 ZN 1 1 ZN . 'BAZ2A PHD' 9 CYS S . Zinc1 NA NA Zn 26754 1 2 'metal coordination' single . 1 . 1 CYS 12 12 SG . 2 . 2 ZN 1 1 ZN . 'BAZ2A PHD' 12 CYS S . Zinc1 NA NA Zn 26754 1 3 'metal coordination' single . 1 . 1 CYS 24 24 SG . 3 . 2 ZN 1 1 ZN . 'BAZ2A PHD' 24 CYS S . Zinc2 NA NA Zn 26754 1 4 'metal coordination' single . 1 . 1 CYS 27 27 SG . 3 . 2 ZN 1 1 ZN . 'BAZ2A PHD' 27 CYS S . Zinc2 NA NA Zn 26754 1 5 'metal coordination' single . 1 . 1 HIS 32 32 ND1 . 2 . 2 ZN 1 1 ZN . 'BAZ2A PHD' 31 HIS ND1 . Zinc1 NA NA Zn 26754 1 6 'metal coordination' single . 1 . 1 CYS 35 35 SG . 2 . 2 ZN 1 1 ZN . 'BAZ2A PHD' 35 CYS S . Zinc1 NA NA Zn 26754 1 7 'metal coordination' single . 1 . 1 CYS 50 50 SG . 3 . 2 ZN 1 1 ZN . 'BAZ2A PHD' 50 CYS S . Zinc2 NA NA Zn 26754 1 8 'metal coordination' single . 1 . 1 CYS 53 53 SG . 3 . 2 ZN 1 1 ZN . 'BAZ2A PHD' 53 CYS S . Zinc2 NA NA Zn 26754 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 4QF2 . . X-ray 1.7 'Crystal structure of the PHD domain of BAZ2A that is the domain studied in this entry' . 26754 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Epigenetic reader domain' 26754 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BAZ2A_PHD _Entity.Sf_category entity _Entity.Sf_framecode BAZ2A_PHD _Entity.Entry_ID 26754 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BAZ2A_PHD _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 ; HMSVNKVTCLVCRKGDNDEF LLLCDGCDRGCHIYCHRPKM EAVPEGDWFCTVCLAQQV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free disulfide and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 HIS . 26754 1 2 2 MET . 26754 1 3 3 SER . 26754 1 4 4 VAL . 26754 1 5 5 ASN . 26754 1 6 6 LYS . 26754 1 7 7 VAL . 26754 1 8 8 THR . 26754 1 9 9 CYS . 26754 1 10 10 LEU . 26754 1 11 11 VAL . 26754 1 12 12 CYS . 26754 1 13 13 ARG . 26754 1 14 14 LYS . 26754 1 15 15 GLY . 26754 1 16 16 ASP . 26754 1 17 17 ASN . 26754 1 18 18 ASP . 26754 1 19 19 GLU . 26754 1 20 20 PHE . 26754 1 21 21 LEU . 26754 1 22 22 LEU . 26754 1 23 23 LEU . 26754 1 24 24 CYS . 26754 1 25 25 ASP . 26754 1 26 26 GLY . 26754 1 27 27 CYS . 26754 1 28 28 ASP . 26754 1 29 29 ARG . 26754 1 30 30 GLY . 26754 1 31 31 CYS . 26754 1 32 32 HIS . 26754 1 33 33 ILE . 26754 1 34 34 TYR . 26754 1 35 35 CYS . 26754 1 36 36 HIS . 26754 1 37 37 ARG . 26754 1 38 38 PRO . 26754 1 39 39 LYS . 26754 1 40 40 MET . 26754 1 41 41 GLU . 26754 1 42 42 ALA . 26754 1 43 43 VAL . 26754 1 44 44 PRO . 26754 1 45 45 GLU . 26754 1 46 46 GLY . 26754 1 47 47 ASP . 26754 1 48 48 TRP . 26754 1 49 49 PHE . 26754 1 50 50 CYS . 26754 1 51 51 THR . 26754 1 52 52 VAL . 26754 1 53 53 CYS . 26754 1 54 54 LEU . 26754 1 55 55 ALA . 26754 1 56 56 GLN . 26754 1 57 57 GLN . 26754 1 58 58 VAL . 26754 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 . HIS 1 1 26754 1 . MET 2 2 26754 1 . SER 3 3 26754 1 . VAL 4 4 26754 1 . ASN 5 5 26754 1 . LYS 6 6 26754 1 . VAL 7 7 26754 1 . THR 8 8 26754 1 . CYS 9 9 26754 1 . LEU 10 10 26754 1 . VAL 11 11 26754 1 . CYS 12 12 26754 1 . ARG 13 13 26754 1 . LYS 14 14 26754 1 . GLY 15 15 26754 1 . ASP 16 16 26754 1 . ASN 17 17 26754 1 . ASP 18 18 26754 1 . GLU 19 19 26754 1 . PHE 20 20 26754 1 . LEU 21 21 26754 1 . LEU 22 22 26754 1 . LEU 23 23 26754 1 . CYS 24 24 26754 1 . ASP 25 25 26754 1 . GLY 26 26 26754 1 . CYS 27 27 26754 1 . ASP 28 28 26754 1 . ARG 29 29 26754 1 . GLY 30 30 26754 1 . CYS 31 31 26754 1 . HIS 32 32 26754 1 . ILE 33 33 26754 1 . TYR 34 34 26754 1 . CYS 35 35 26754 1 . HIS 36 36 26754 1 . ARG 37 37 26754 1 . PRO 38 38 26754 1 . LYS 39 39 26754 1 . MET 40 40 26754 1 . GLU 41 41 26754 1 . ALA 42 42 26754 1 . VAL 43 43 26754 1 . PRO 44 44 26754 1 . GLU 45 45 26754 1 . GLY 46 46 26754 1 . ASP 47 47 26754 1 . TRP 48 48 26754 1 . PHE 49 49 26754 1 . CYS 50 50 26754 1 . THR 51 51 26754 1 . VAL 52 52 26754 1 . CYS 53 53 26754 1 . LEU 54 54 26754 1 . ALA 55 55 26754 1 . GLN 56 56 26754 1 . GLN 57 57 26754 1 . VAL 58 58 26754 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 26754 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 26754 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 26754 2 ZN 'Three letter code' 26754 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 26754 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 26754 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $BAZ2A_PHD . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26754 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 26754 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $BAZ2A_PHD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'Modified pET15' . . . 26754 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 26754 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 26754 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 26754 ZN [Zn++] SMILES CACTVS 3.341 26754 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 26754 ZN [Zn+2] SMILES ACDLabs 10.04 26754 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 26754 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26754 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 26754 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26754 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 26754 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26754 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BAZ2A PHD' '[U-98% 13C; U-98% 15N]' . . 1 $BAZ2A_PHD . . 350 . . uM . . . . 26754 1 2 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 26754 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 26754 1 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 26754 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . w/v . . . . 26754 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26754 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26754 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26754 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.200 . M 26754 1 pH 6.9 . pH 26754 1 pressure 1 . atm 26754 1 temperature 273 . K 26754 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26754 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26754 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26754 1 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 26754 _Software.ID 2 _Software.Name CcpNmr_Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26754 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26754 2 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 26754 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26754 _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 'Avance III HD' . 500 . . . 26754 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 26754 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26754 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26754 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26754 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26754 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26754 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26754 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26754 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26754 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26754 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26754 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26754 1 2 '3D HNCO' . . . 26754 1 3 '3D HNCACB' . . . 26754 1 4 '3D HNCA' . . . 26754 1 5 '3D CBCA(CO)NH' . . . 26754 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 3 3 SER C C 13 174.494 0.000 . 1 . . . . 3 SER C . 26754 1 2 . 1 1 3 3 SER CA C 13 58.221 0.038 . 1 . . . . 3 SER CA . 26754 1 3 . 1 1 3 3 SER CB C 13 63.824 0.042 . 1 . . . . 3 SER CB . 26754 1 4 . 1 1 4 4 VAL H H 1 8.133 0.003 . 1 . . . . 4 VAL H . 26754 1 5 . 1 1 4 4 VAL C C 13 175.721 0.000 . 1 . . . . 4 VAL C . 26754 1 6 . 1 1 4 4 VAL CA C 13 62.281 0.010 . 1 . . . . 4 VAL CA . 26754 1 7 . 1 1 4 4 VAL CB C 13 32.405 0.073 . 1 . . . . 4 VAL CB . 26754 1 8 . 1 1 4 4 VAL N N 15 121.025 0.051 . 1 . . . . 4 VAL N . 26754 1 9 . 1 1 5 5 ASN H H 1 8.289 0.003 . 1 . . . . 5 ASN H . 26754 1 10 . 1 1 5 5 ASN C C 13 174.615 0.000 . 1 . . . . 5 ASN C . 26754 1 11 . 1 1 5 5 ASN CA C 13 52.962 0.050 . 1 . . . . 5 ASN CA . 26754 1 12 . 1 1 5 5 ASN CB C 13 39.101 0.071 . 1 . . . . 5 ASN CB . 26754 1 13 . 1 1 5 5 ASN N N 15 121.361 0.011 . 1 . . . . 5 ASN N . 26754 1 14 . 1 1 6 6 LYS H H 1 8.190 0.003 . 1 . . . . 6 LYS H . 26754 1 15 . 1 1 6 6 LYS C C 13 176.005 0.000 . 1 . . . . 6 LYS C . 26754 1 16 . 1 1 6 6 LYS CA C 13 56.095 0.042 . 1 . . . . 6 LYS CA . 26754 1 17 . 1 1 6 6 LYS CB C 13 32.601 0.022 . 1 . . . . 6 LYS CB . 26754 1 18 . 1 1 6 6 LYS N N 15 121.940 0.038 . 1 . . . . 6 LYS N . 26754 1 19 . 1 1 7 7 VAL H H 1 8.048 0.002 . 1 . . . . 7 VAL H . 26754 1 20 . 1 1 7 7 VAL C C 13 174.814 0.000 . 1 . . . . 7 VAL C . 26754 1 21 . 1 1 7 7 VAL CA C 13 62.429 0.063 . 1 . . . . 7 VAL CA . 26754 1 22 . 1 1 7 7 VAL CB C 13 32.596 0.019 . 1 . . . . 7 VAL CB . 26754 1 23 . 1 1 7 7 VAL N N 15 124.058 0.051 . 1 . . . . 7 VAL N . 26754 1 24 . 1 1 8 8 THR H H 1 7.925 0.004 . 1 . . . . 8 THR H . 26754 1 25 . 1 1 8 8 THR C C 13 172.794 0.000 . 1 . . . . 8 THR C . 26754 1 26 . 1 1 8 8 THR CA C 13 59.622 0.050 . 1 . . . . 8 THR CA . 26754 1 27 . 1 1 8 8 THR CB C 13 71.386 0.060 . 1 . . . . 8 THR CB . 26754 1 28 . 1 1 8 8 THR N N 15 116.190 0.069 . 1 . . . . 8 THR N . 26754 1 29 . 1 1 9 9 CYS H H 1 7.958 0.004 . 1 . . . . 9 CYS H . 26754 1 30 . 1 1 9 9 CYS C C 13 177.693 0.000 . 1 . . . . 9 CYS C . 26754 1 31 . 1 1 9 9 CYS CA C 13 58.672 0.087 . 1 . . . . 9 CYS CA . 26754 1 32 . 1 1 9 9 CYS CB C 13 31.357 0.017 . 1 . . . . 9 CYS CB . 26754 1 33 . 1 1 9 9 CYS N N 15 124.150 0.064 . 1 . . . . 9 CYS N . 26754 1 34 . 1 1 10 10 LEU H H 1 9.132 0.002 . 1 . . . . 10 LEU H . 26754 1 35 . 1 1 10 10 LEU C C 13 176.214 0.000 . 1 . . . . 10 LEU C . 26754 1 36 . 1 1 10 10 LEU CA C 13 57.885 0.040 . 1 . . . . 10 LEU CA . 26754 1 37 . 1 1 10 10 LEU CB C 13 41.887 0.069 . 1 . . . . 10 LEU CB . 26754 1 38 . 1 1 10 10 LEU N N 15 130.540 0.080 . 1 . . . . 10 LEU N . 26754 1 39 . 1 1 11 11 VAL H H 1 8.946 0.002 . 1 . . . . 11 VAL H . 26754 1 40 . 1 1 11 11 VAL C C 13 176.875 0.000 . 1 . . . . 11 VAL C . 26754 1 41 . 1 1 11 11 VAL CA C 13 65.429 0.017 . 1 . . . . 11 VAL CA . 26754 1 42 . 1 1 11 11 VAL CB C 13 33.152 0.013 . 1 . . . . 11 VAL CB . 26754 1 43 . 1 1 11 11 VAL N N 15 123.308 0.032 . 1 . . . . 11 VAL N . 26754 1 44 . 1 1 12 12 CYS H H 1 8.207 0.003 . 1 . . . . 12 CYS H . 26754 1 45 . 1 1 12 12 CYS C C 13 175.745 0.000 . 1 . . . . 12 CYS C . 26754 1 46 . 1 1 12 12 CYS CA C 13 59.302 0.048 . 1 . . . . 12 CYS CA . 26754 1 47 . 1 1 12 12 CYS CB C 13 30.773 0.029 . 1 . . . . 12 CYS CB . 26754 1 48 . 1 1 12 12 CYS N N 15 117.703 0.066 . 1 . . . . 12 CYS N . 26754 1 49 . 1 1 13 13 ARG H H 1 7.825 0.003 . 1 . . . . 13 ARG H . 26754 1 50 . 1 1 13 13 ARG C C 13 175.027 0.000 . 1 . . . . 13 ARG C . 26754 1 51 . 1 1 13 13 ARG CA C 13 57.309 0.057 . 1 . . . . 13 ARG CA . 26754 1 52 . 1 1 13 13 ARG CB C 13 26.128 0.074 . 1 . . . . 13 ARG CB . 26754 1 53 . 1 1 13 13 ARG N N 15 115.668 0.053 . 1 . . . . 13 ARG N . 26754 1 54 . 1 1 14 14 LYS H H 1 8.243 0.003 . 1 . . . . 14 LYS H . 26754 1 55 . 1 1 14 14 LYS C C 13 177.287 0.000 . 1 . . . . 14 LYS C . 26754 1 56 . 1 1 14 14 LYS CA C 13 55.609 0.088 . 1 . . . . 14 LYS CA . 26754 1 57 . 1 1 14 14 LYS CB C 13 35.538 0.000 . 1 . . . . 14 LYS CB . 26754 1 58 . 1 1 14 14 LYS N N 15 118.900 0.040 . 1 . . . . 14 LYS N . 26754 1 59 . 1 1 15 15 GLY H H 1 8.849 0.002 . 1 . . . . 15 GLY H . 26754 1 60 . 1 1 15 15 GLY C C 13 173.643 0.000 . 1 . . . . 15 GLY C . 26754 1 61 . 1 1 15 15 GLY CA C 13 44.936 0.085 . 1 . . . . 15 GLY CA . 26754 1 62 . 1 1 15 15 GLY N N 15 110.644 0.030 . 1 . . . . 15 GLY N . 26754 1 63 . 1 1 16 16 ASP H H 1 7.692 0.002 . 1 . . . . 16 ASP H . 26754 1 64 . 1 1 16 16 ASP C C 13 174.916 0.000 . 1 . . . . 16 ASP C . 26754 1 65 . 1 1 16 16 ASP CA C 13 52.598 0.050 . 1 . . . . 16 ASP CA . 26754 1 66 . 1 1 16 16 ASP CB C 13 41.187 0.063 . 1 . . . . 16 ASP CB . 26754 1 67 . 1 1 16 16 ASP N N 15 117.699 0.025 . 1 . . . . 16 ASP N . 26754 1 68 . 1 1 17 17 ASN H H 1 8.978 0.003 . 1 . . . . 17 ASN H . 26754 1 69 . 1 1 17 17 ASN C C 13 176.524 0.000 . 1 . . . . 17 ASN C . 26754 1 70 . 1 1 17 17 ASN CA C 13 53.773 0.074 . 1 . . . . 17 ASN CA . 26754 1 71 . 1 1 17 17 ASN CB C 13 38.050 0.037 . 1 . . . . 17 ASN CB . 26754 1 72 . 1 1 17 17 ASN N N 15 117.104 0.015 . 1 . . . . 17 ASN N . 26754 1 73 . 1 1 18 18 ASP H H 1 8.341 0.002 . 1 . . . . 18 ASP H . 26754 1 74 . 1 1 18 18 ASP C C 13 177.895 0.000 . 1 . . . . 18 ASP C . 26754 1 75 . 1 1 18 18 ASP CA C 13 56.929 0.036 . 1 . . . . 18 ASP CA . 26754 1 76 . 1 1 18 18 ASP CB C 13 40.437 0.000 . 1 . . . . 18 ASP CB . 26754 1 77 . 1 1 18 18 ASP N N 15 116.042 0.055 . 1 . . . . 18 ASP N . 26754 1 78 . 1 1 19 19 GLU H H 1 9.385 0.004 . 1 . . . . 19 GLU H . 26754 1 79 . 1 1 19 19 GLU C C 13 176.738 0.000 . 1 . . . . 19 GLU C . 26754 1 80 . 1 1 19 19 GLU CA C 13 58.154 0.035 . 1 . . . . 19 GLU CA . 26754 1 81 . 1 1 19 19 GLU CB C 13 28.198 0.037 . 1 . . . . 19 GLU CB . 26754 1 82 . 1 1 19 19 GLU N N 15 120.782 0.041 . 1 . . . . 19 GLU N . 26754 1 83 . 1 1 20 20 PHE H H 1 8.224 0.003 . 1 . . . . 20 PHE H . 26754 1 84 . 1 1 20 20 PHE C C 13 174.124 0.000 . 1 . . . . 20 PHE C . 26754 1 85 . 1 1 20 20 PHE CA C 13 56.521 0.078 . 1 . . . . 20 PHE CA . 26754 1 86 . 1 1 20 20 PHE CB C 13 39.784 0.015 . 1 . . . . 20 PHE CB . 26754 1 87 . 1 1 20 20 PHE N N 15 117.261 0.059 . 1 . . . . 20 PHE N . 26754 1 88 . 1 1 21 21 LEU H H 1 7.344 0.002 . 1 . . . . 21 LEU H . 26754 1 89 . 1 1 21 21 LEU C C 13 174.856 0.000 . 1 . . . . 21 LEU C . 26754 1 90 . 1 1 21 21 LEU CA C 13 55.039 0.084 . 1 . . . . 21 LEU CA . 26754 1 91 . 1 1 21 21 LEU CB C 13 43.210 0.019 . 1 . . . . 21 LEU CB . 26754 1 92 . 1 1 21 21 LEU N N 15 122.728 0.054 . 1 . . . . 21 LEU N . 26754 1 93 . 1 1 22 22 LEU H H 1 8.019 0.003 . 1 . . . . 22 LEU H . 26754 1 94 . 1 1 22 22 LEU C C 13 175.440 0.000 . 1 . . . . 22 LEU C . 26754 1 95 . 1 1 22 22 LEU CA C 13 54.430 0.023 . 1 . . . . 22 LEU CA . 26754 1 96 . 1 1 22 22 LEU CB C 13 41.406 0.030 . 1 . . . . 22 LEU CB . 26754 1 97 . 1 1 22 22 LEU N N 15 126.332 0.051 . 1 . . . . 22 LEU N . 26754 1 98 . 1 1 23 23 LEU H H 1 8.065 0.004 . 1 . . . . 23 LEU H . 26754 1 99 . 1 1 23 23 LEU C C 13 175.816 0.000 . 1 . . . . 23 LEU C . 26754 1 100 . 1 1 23 23 LEU CA C 13 53.323 0.084 . 1 . . . . 23 LEU CA . 26754 1 101 . 1 1 23 23 LEU CB C 13 42.572 0.027 . 1 . . . . 23 LEU CB . 26754 1 102 . 1 1 23 23 LEU N N 15 122.315 0.002 . 1 . . . . 23 LEU N . 26754 1 103 . 1 1 24 24 CYS H H 1 8.564 0.003 . 1 . . . . 24 CYS H . 26754 1 104 . 1 1 24 24 CYS C C 13 176.592 0.000 . 1 . . . . 24 CYS C . 26754 1 105 . 1 1 24 24 CYS CA C 13 60.313 0.063 . 1 . . . . 24 CYS CA . 26754 1 106 . 1 1 24 24 CYS CB C 13 30.197 0.050 . 1 . . . . 24 CYS CB . 26754 1 107 . 1 1 24 24 CYS N N 15 127.057 0.050 . 1 . . . . 24 CYS N . 26754 1 108 . 1 1 25 25 ASP H H 1 8.607 0.004 . 1 . . . . 25 ASP H . 26754 1 109 . 1 1 25 25 ASP C C 13 176.590 0.000 . 1 . . . . 25 ASP C . 26754 1 110 . 1 1 25 25 ASP CA C 13 56.917 0.033 . 1 . . . . 25 ASP CA . 26754 1 111 . 1 1 25 25 ASP CB C 13 41.622 0.060 . 1 . . . . 25 ASP CB . 26754 1 112 . 1 1 25 25 ASP N N 15 127.579 0.060 . 1 . . . . 25 ASP N . 26754 1 113 . 1 1 26 26 GLY H H 1 10.205 0.004 . 1 . . . . 26 GLY H . 26754 1 114 . 1 1 26 26 GLY C C 13 173.906 0.000 . 1 . . . . 26 GLY C . 26754 1 115 . 1 1 26 26 GLY CA C 13 45.673 0.059 . 1 . . . . 26 GLY CA . 26754 1 116 . 1 1 26 26 GLY N N 15 114.176 0.041 . 1 . . . . 26 GLY N . 26754 1 117 . 1 1 27 27 CYS H H 1 7.674 0.003 . 1 . . . . 27 CYS H . 26754 1 118 . 1 1 27 27 CYS C C 13 173.765 0.000 . 1 . . . . 27 CYS C . 26754 1 119 . 1 1 27 27 CYS CA C 13 58.630 0.098 . 1 . . . . 27 CYS CA . 26754 1 120 . 1 1 27 27 CYS CB C 13 31.010 0.029 . 1 . . . . 27 CYS CB . 26754 1 121 . 1 1 27 27 CYS N N 15 121.726 0.025 . 1 . . . . 27 CYS N . 26754 1 122 . 1 1 28 28 ASP H H 1 7.899 0.004 . 1 . . . . 28 ASP H . 26754 1 123 . 1 1 28 28 ASP C C 13 176.165 0.000 . 1 . . . . 28 ASP C . 26754 1 124 . 1 1 28 28 ASP CA C 13 54.764 0.047 . 1 . . . . 28 ASP CA . 26754 1 125 . 1 1 28 28 ASP CB C 13 40.434 0.007 . 1 . . . . 28 ASP CB . 26754 1 126 . 1 1 28 28 ASP N N 15 117.126 0.053 . 1 . . . . 28 ASP N . 26754 1 127 . 1 1 29 29 ARG H H 1 8.889 0.004 . 1 . . . . 29 ARG H . 26754 1 128 . 1 1 29 29 ARG C C 13 175.865 0.000 . 1 . . . . 29 ARG C . 26754 1 129 . 1 1 29 29 ARG CA C 13 57.255 0.018 . 1 . . . . 29 ARG CA . 26754 1 130 . 1 1 29 29 ARG CB C 13 32.165 0.020 . 1 . . . . 29 ARG CB . 26754 1 131 . 1 1 29 29 ARG N N 15 121.273 0.016 . 1 . . . . 29 ARG N . 26754 1 132 . 1 1 30 30 GLY H H 1 7.900 0.004 . 1 . . . . 30 GLY H . 26754 1 133 . 1 1 30 30 GLY C C 13 172.980 0.000 . 1 . . . . 30 GLY C . 26754 1 134 . 1 1 30 30 GLY CA C 13 44.741 0.030 . 1 . . . . 30 GLY CA . 26754 1 135 . 1 1 30 30 GLY N N 15 105.496 0.053 . 1 . . . . 30 GLY N . 26754 1 136 . 1 1 31 31 CYS H H 1 8.505 0.012 . 1 . . . . 31 CYS H . 26754 1 137 . 1 1 31 31 CYS C C 13 174.743 0.000 . 1 . . . . 31 CYS C . 26754 1 138 . 1 1 31 31 CYS CA C 13 57.295 0.069 . 1 . . . . 31 CYS CA . 26754 1 139 . 1 1 31 31 CYS CB C 13 30.580 0.052 . 1 . . . . 31 CYS CB . 26754 1 140 . 1 1 31 31 CYS N N 15 118.390 0.113 . 1 . . . . 31 CYS N . 26754 1 141 . 1 1 32 32 HIS H H 1 9.663 0.003 . 1 . . . . 32 HIS H . 26754 1 142 . 1 1 32 32 HIS C C 13 179.898 0.000 . 1 . . . . 32 HIS C . 26754 1 143 . 1 1 32 32 HIS CA C 13 59.561 0.045 . 1 . . . . 32 HIS CA . 26754 1 144 . 1 1 32 32 HIS CB C 13 30.349 0.043 . 1 . . . . 32 HIS CB . 26754 1 145 . 1 1 32 32 HIS N N 15 130.456 0.085 . 1 . . . . 32 HIS N . 26754 1 146 . 1 1 33 33 ILE H H 1 8.881 0.003 . 1 . . . . 33 ILE H . 26754 1 147 . 1 1 33 33 ILE C C 13 175.747 0.000 . 1 . . . . 33 ILE C . 26754 1 148 . 1 1 33 33 ILE CA C 13 66.196 0.086 . 1 . . . . 33 ILE CA . 26754 1 149 . 1 1 33 33 ILE CB C 13 36.929 0.042 . 1 . . . . 33 ILE CB . 26754 1 150 . 1 1 33 33 ILE N N 15 118.610 0.048 . 1 . . . . 33 ILE N . 26754 1 151 . 1 1 34 34 TYR H H 1 6.035 0.004 . 1 . . . . 34 TYR H . 26754 1 152 . 1 1 34 34 TYR C C 13 176.542 0.000 . 1 . . . . 34 TYR C . 26754 1 153 . 1 1 34 34 TYR CA C 13 56.019 0.052 . 1 . . . . 34 TYR CA . 26754 1 154 . 1 1 34 34 TYR CB C 13 36.522 0.049 . 1 . . . . 34 TYR CB . 26754 1 155 . 1 1 34 34 TYR N N 15 111.485 0.062 . 1 . . . . 34 TYR N . 26754 1 156 . 1 1 35 35 CYS H H 1 7.060 0.003 . 1 . . . . 35 CYS H . 26754 1 157 . 1 1 35 35 CYS C C 13 174.288 0.000 . 1 . . . . 35 CYS C . 26754 1 158 . 1 1 35 35 CYS CA C 13 61.063 0.078 . 1 . . . . 35 CYS CA . 26754 1 159 . 1 1 35 35 CYS CB C 13 31.471 0.100 . 1 . . . . 35 CYS CB . 26754 1 160 . 1 1 35 35 CYS N N 15 122.863 0.062 . 1 . . . . 35 CYS N . 26754 1 161 . 1 1 36 36 HIS H H 1 6.808 0.003 . 1 . . . . 36 HIS H . 26754 1 162 . 1 1 36 36 HIS C C 13 173.320 0.000 . 1 . . . . 36 HIS C . 26754 1 163 . 1 1 36 36 HIS CA C 13 58.994 0.079 . 1 . . . . 36 HIS CA . 26754 1 164 . 1 1 36 36 HIS CB C 13 29.773 0.000 . 1 . . . . 36 HIS CB . 26754 1 165 . 1 1 36 36 HIS N N 15 119.502 0.053 . 1 . . . . 36 HIS N . 26754 1 166 . 1 1 37 37 ARG H H 1 7.246 0.006 . 1 . . . . 37 ARG H . 26754 1 167 . 1 1 37 37 ARG CA C 13 52.436 0.055 . 1 . . . . 37 ARG CA . 26754 1 168 . 1 1 37 37 ARG CB C 13 31.280 0.000 . 1 . . . . 37 ARG CB . 26754 1 169 . 1 1 37 37 ARG N N 15 123.932 0.042 . 1 . . . . 37 ARG N . 26754 1 170 . 1 1 38 38 PRO C C 13 176.187 0.000 . 1 . . . . 38 PRO C . 26754 1 171 . 1 1 38 38 PRO CA C 13 63.001 0.067 . 1 . . . . 38 PRO CA . 26754 1 172 . 1 1 38 38 PRO CB C 13 34.502 0.016 . 1 . . . . 38 PRO CB . 26754 1 173 . 1 1 39 39 LYS H H 1 8.546 0.003 . 1 . . . . 39 LYS H . 26754 1 174 . 1 1 39 39 LYS C C 13 176.708 0.000 . 1 . . . . 39 LYS C . 26754 1 175 . 1 1 39 39 LYS CA C 13 58.126 0.020 . 1 . . . . 39 LYS CA . 26754 1 176 . 1 1 39 39 LYS CB C 13 32.835 0.092 . 1 . . . . 39 LYS CB . 26754 1 177 . 1 1 39 39 LYS N N 15 121.977 0.017 . 1 . . . . 39 LYS N . 26754 1 178 . 1 1 40 40 MET H H 1 8.069 0.003 . 1 . . . . 40 MET H . 26754 1 179 . 1 1 40 40 MET C C 13 175.165 0.000 . 1 . . . . 40 MET C . 26754 1 180 . 1 1 40 40 MET CA C 13 54.559 0.035 . 1 . . . . 40 MET CA . 26754 1 181 . 1 1 40 40 MET CB C 13 35.617 0.000 . 1 . . . . 40 MET CB . 26754 1 182 . 1 1 40 40 MET N N 15 122.579 0.060 . 1 . . . . 40 MET N . 26754 1 183 . 1 1 41 41 GLU H H 1 8.717 0.003 . 1 . . . . 41 GLU H . 26754 1 184 . 1 1 41 41 GLU C C 13 175.381 0.000 . 1 . . . . 41 GLU C . 26754 1 185 . 1 1 41 41 GLU CA C 13 56.756 0.065 . 1 . . . . 41 GLU CA . 26754 1 186 . 1 1 41 41 GLU CB C 13 30.349 0.031 . 1 . . . . 41 GLU CB . 26754 1 187 . 1 1 41 41 GLU N N 15 120.235 0.060 . 1 . . . . 41 GLU N . 26754 1 188 . 1 1 42 42 ALA H H 1 7.386 0.003 . 1 . . . . 42 ALA H . 26754 1 189 . 1 1 42 42 ALA C C 13 175.782 0.000 . 1 . . . . 42 ALA C . 26754 1 190 . 1 1 42 42 ALA CA C 13 50.422 0.021 . 1 . . . . 42 ALA CA . 26754 1 191 . 1 1 42 42 ALA CB C 13 21.730 0.031 . 1 . . . . 42 ALA CB . 26754 1 192 . 1 1 42 42 ALA N N 15 119.402 0.053 . 1 . . . . 42 ALA N . 26754 1 193 . 1 1 43 43 VAL H H 1 8.537 0.003 . 1 . . . . 43 VAL H . 26754 1 194 . 1 1 43 43 VAL CA C 13 60.944 0.082 . 1 . . . . 43 VAL CA . 26754 1 195 . 1 1 43 43 VAL CB C 13 32.041 0.000 . 1 . . . . 43 VAL CB . 26754 1 196 . 1 1 43 43 VAL N N 15 122.221 0.091 . 1 . . . . 43 VAL N . 26754 1 197 . 1 1 44 44 PRO C C 13 176.429 0.000 . 1 . . . . 44 PRO C . 26754 1 198 . 1 1 44 44 PRO CA C 13 62.672 0.026 . 1 . . . . 44 PRO CA . 26754 1 199 . 1 1 44 44 PRO CB C 13 32.076 0.026 . 1 . . . . 44 PRO CB . 26754 1 200 . 1 1 45 45 GLU H H 1 8.459 0.003 . 1 . . . . 45 GLU H . 26754 1 201 . 1 1 45 45 GLU C C 13 177.080 0.000 . 1 . . . . 45 GLU C . 26754 1 202 . 1 1 45 45 GLU CA C 13 56.683 0.026 . 1 . . . . 45 GLU CA . 26754 1 203 . 1 1 45 45 GLU CB C 13 30.144 0.039 . 1 . . . . 45 GLU CB . 26754 1 204 . 1 1 45 45 GLU N N 15 120.669 0.008 . 1 . . . . 45 GLU N . 26754 1 205 . 1 1 46 46 GLY H H 1 8.093 0.002 . 1 . . . . 46 GLY H . 26754 1 206 . 1 1 46 46 GLY C C 13 172.941 0.000 . 1 . . . . 46 GLY C . 26754 1 207 . 1 1 46 46 GLY CA C 13 44.261 0.056 . 1 . . . . 46 GLY CA . 26754 1 208 . 1 1 46 46 GLY N N 15 110.048 0.075 . 1 . . . . 46 GLY N . 26754 1 209 . 1 1 47 47 ASP H H 1 8.133 0.003 . 1 . . . . 47 ASP H . 26754 1 210 . 1 1 47 47 ASP C C 13 175.757 0.000 . 1 . . . . 47 ASP C . 26754 1 211 . 1 1 47 47 ASP CA C 13 54.449 0.055 . 1 . . . . 47 ASP CA . 26754 1 212 . 1 1 47 47 ASP CB C 13 41.625 0.047 . 1 . . . . 47 ASP CB . 26754 1 213 . 1 1 47 47 ASP N N 15 120.591 0.004 . 1 . . . . 47 ASP N . 26754 1 214 . 1 1 48 48 TRP H H 1 9.132 0.003 . 1 . . . . 48 TRP H . 26754 1 215 . 1 1 48 48 TRP C C 13 171.968 0.000 . 1 . . . . 48 TRP C . 26754 1 216 . 1 1 48 48 TRP CA C 13 59.392 0.024 . 1 . . . . 48 TRP CA . 26754 1 217 . 1 1 48 48 TRP CB C 13 30.144 0.041 . 1 . . . . 48 TRP CB . 26754 1 218 . 1 1 48 48 TRP N N 15 124.643 0.042 . 1 . . . . 48 TRP N . 26754 1 219 . 1 1 49 49 PHE H H 1 6.645 0.003 . 1 . . . . 49 PHE H . 26754 1 220 . 1 1 49 49 PHE C C 13 173.763 0.000 . 1 . . . . 49 PHE C . 26754 1 221 . 1 1 49 49 PHE CA C 13 54.672 0.065 . 1 . . . . 49 PHE CA . 26754 1 222 . 1 1 49 49 PHE CB C 13 42.657 0.027 . 1 . . . . 49 PHE CB . 26754 1 223 . 1 1 49 49 PHE N N 15 122.223 0.039 . 1 . . . . 49 PHE N . 26754 1 224 . 1 1 50 50 CYS H H 1 9.110 0.003 . 1 . . . . 50 CYS H . 26754 1 225 . 1 1 50 50 CYS C C 13 174.771 0.000 . 1 . . . . 50 CYS C . 26754 1 226 . 1 1 50 50 CYS CB C 13 31.452 0.078 . 1 . . . . 50 CYS CB . 26754 1 227 . 1 1 50 50 CYS N N 15 123.924 0.049 . 1 . . . . 50 CYS N . 26754 1 228 . 1 1 51 51 THR H H 1 8.005 0.002 . 1 . . . . 51 THR H . 26754 1 229 . 1 1 51 51 THR C C 13 176.592 0.000 . 1 . . . . 51 THR C . 26754 1 230 . 1 1 51 51 THR CA C 13 65.306 0.062 . 1 . . . . 51 THR CA . 26754 1 231 . 1 1 51 51 THR CB C 13 69.080 0.021 . 1 . . . . 51 THR CB . 26754 1 232 . 1 1 51 51 THR N N 15 123.313 0.000 . 1 . . . . 51 THR N . 26754 1 233 . 1 1 52 52 VAL H H 1 8.059 0.003 . 1 . . . . 52 VAL H . 26754 1 234 . 1 1 52 52 VAL C C 13 179.075 0.000 . 1 . . . . 52 VAL C . 26754 1 235 . 1 1 52 52 VAL CA C 13 66.445 0.049 . 1 . . . . 52 VAL CA . 26754 1 236 . 1 1 52 52 VAL CB C 13 31.700 0.025 . 1 . . . . 52 VAL CB . 26754 1 237 . 1 1 52 52 VAL N N 15 125.077 0.049 . 1 . . . . 52 VAL N . 26754 1 238 . 1 1 53 53 CYS H H 1 8.529 0.003 . 1 . . . . 53 CYS H . 26754 1 239 . 1 1 53 53 CYS C C 13 179.308 0.000 . 1 . . . . 53 CYS C . 26754 1 240 . 1 1 53 53 CYS CA C 13 65.741 0.051 . 1 . . . . 53 CYS CA . 26754 1 241 . 1 1 53 53 CYS CB C 13 28.342 0.076 . 1 . . . . 53 CYS CB . 26754 1 242 . 1 1 53 53 CYS N N 15 125.286 0.015 . 1 . . . . 53 CYS N . 26754 1 243 . 1 1 54 54 LEU H H 1 9.134 0.000 . 1 . . . . 54 LEU H . 26754 1 244 . 1 1 54 54 LEU C C 13 178.619 0.000 . 1 . . . . 54 LEU C . 26754 1 245 . 1 1 54 54 LEU CA C 13 56.957 0.042 . 1 . . . . 54 LEU CA . 26754 1 246 . 1 1 54 54 LEU CB C 13 41.962 0.043 . 1 . . . . 54 LEU CB . 26754 1 247 . 1 1 54 54 LEU N N 15 118.718 0.038 . 1 . . . . 54 LEU N . 26754 1 248 . 1 1 55 55 ALA H H 1 7.262 0.002 . 1 . . . . 55 ALA H . 26754 1 249 . 1 1 55 55 ALA C C 13 178.155 0.000 . 1 . . . . 55 ALA C . 26754 1 250 . 1 1 55 55 ALA CA C 13 53.347 0.062 . 1 . . . . 55 ALA CA . 26754 1 251 . 1 1 55 55 ALA CB C 13 18.109 0.067 . 1 . . . . 55 ALA CB . 26754 1 252 . 1 1 55 55 ALA N N 15 120.301 0.046 . 1 . . . . 55 ALA N . 26754 1 253 . 1 1 56 56 GLN H H 1 7.410 0.002 . 1 . . . . 56 GLN H . 26754 1 254 . 1 1 56 56 GLN C C 13 175.957 0.000 . 1 . . . . 56 GLN C . 26754 1 255 . 1 1 56 56 GLN CA C 13 55.604 0.079 . 1 . . . . 56 GLN CA . 26754 1 256 . 1 1 56 56 GLN CB C 13 29.078 0.078 . 1 . . . . 56 GLN CB . 26754 1 257 . 1 1 56 56 GLN N N 15 115.631 0.036 . 1 . . . . 56 GLN N . 26754 1 258 . 1 1 57 57 GLN H H 1 7.641 0.002 . 1 . . . . 57 GLN H . 26754 1 259 . 1 1 57 57 GLN C C 13 175.009 0.000 . 1 . . . . 57 GLN C . 26754 1 260 . 1 1 57 57 GLN CA C 13 55.760 0.038 . 1 . . . . 57 GLN CA . 26754 1 261 . 1 1 57 57 GLN CB C 13 28.732 0.003 . 1 . . . . 57 GLN CB . 26754 1 262 . 1 1 57 57 GLN N N 15 120.447 0.042 . 1 . . . . 57 GLN N . 26754 1 263 . 1 1 58 58 VAL H H 1 7.484 0.002 . 1 . . . . 58 VAL H . 26754 1 264 . 1 1 58 58 VAL CA C 13 63.574 0.009 . 1 . . . . 58 VAL CA . 26754 1 265 . 1 1 58 58 VAL CB C 13 32.905 0.000 . 1 . . . . 58 VAL CB . 26754 1 266 . 1 1 58 58 VAL N N 15 124.597 0.041 . 1 . . . . 58 VAL N . 26754 1 stop_ save_