data_50781 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50781 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments for ClpX residues 1-55 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-19 _Entry.Accession_date 2021-02-19 _Entry.Last_release_date 2021-02-19 _Entry.Original_release_date 2021-02-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Margaret Vos . R. . 0000-0002-7705-1119 50781 2 Wolfgang Peti . S. . . 50781 3 Rebecca Page . . . . 50781 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50781 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 111 50781 '15N chemical shifts' 53 50781 '1H chemical shifts' 53 50781 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 . . 2022-04-15 . original BMRB . 50781 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50782 'MqsA Residues 1-34' 50781 BMRB 50784 'MqsA residues 1-76' 50781 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50781 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34974059 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Degradation of the E. coli antitoxin MqsA by the proteolytic complex ClpXP is regulated by zinc occupancy and oxidation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 298 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 101557 _Citation.Page_last 101557 _Citation.Year 2022 _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 Margaret Vos . R. . . 50781 1 2 Benjamin Piraino . . . . 50781 1 3 Christopher LaBreck . J. . . 50781 1 4 Negar Rahmani . . . . 50781 1 5 Catherine Trebino . E. . . 50781 1 6 Marta Schoenle . . . . 50781 1 7 Wolfgang Peti . . . . 50781 1 8 Jodi Camberg . L. . . 50781 1 9 Rebecca Page . . . . 50781 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'toxin/antitoxin, persister cells, endoribonuclease' 50781 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50781 _Assembly.ID 1 _Assembly.Name 'ClpX Residues 1-55 Dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'ClpX Residues 1-55 Dimer, Chain 1' 1 $entity_1 . . yes native no no . . . 50781 1 2 'ClpX Residues 1-55 Dimer, Chain 2' 1 $entity_1 . . yes native no no . . . 50781 1 3 'Zinc Ion, 1' 2 $entity_ZN . . no native no no . . . 50781 1 4 'Zinc Ion, 2' 2 $entity_ZN . . no native no no . . . 50781 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_asym_ID_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_asym_ID_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 17 17 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 50781 1 2 'metal coordination' single . 1 . 1 CYS 20 20 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 50781 1 3 'metal coordination' single . 1 . 1 CYS 39 39 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 50781 1 4 'metal coordination' single . 1 . 1 CYS 42 42 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 50781 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50781 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GHMTDKRKDGSGKLLYCSFC GKSQHEVRKLIAGPSVYICD ECVDLCNDIIREEIKEV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1,M _Entity.Polymer_author_seq_details 'GH are a cloning artifacts; ClpX sequence starts with MTD' _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . 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 yes NCBI P0A6H1 . . . . . . . . . . . . . . . . 50781 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 50781 1 2 0 HIS . 50781 1 3 1 MET . 50781 1 4 2 THR . 50781 1 5 3 ASP . 50781 1 6 4 LYS . 50781 1 7 5 ARG . 50781 1 8 6 LYS . 50781 1 9 7 ASP . 50781 1 10 8 GLY . 50781 1 11 9 SER . 50781 1 12 10 GLY . 50781 1 13 11 LYS . 50781 1 14 12 LEU . 50781 1 15 13 LEU . 50781 1 16 14 TYR . 50781 1 17 15 CYS . 50781 1 18 16 SER . 50781 1 19 17 PHE . 50781 1 20 18 CYS . 50781 1 21 19 GLY . 50781 1 22 20 LYS . 50781 1 23 21 SER . 50781 1 24 22 GLN . 50781 1 25 23 HIS . 50781 1 26 24 GLU . 50781 1 27 25 VAL . 50781 1 28 26 ARG . 50781 1 29 27 LYS . 50781 1 30 28 LEU . 50781 1 31 29 ILE . 50781 1 32 30 ALA . 50781 1 33 31 GLY . 50781 1 34 32 PRO . 50781 1 35 33 SER . 50781 1 36 34 VAL . 50781 1 37 35 TYR . 50781 1 38 36 ILE . 50781 1 39 37 CYS . 50781 1 40 38 ASP . 50781 1 41 39 GLU . 50781 1 42 40 CYS . 50781 1 43 41 VAL . 50781 1 44 42 ASP . 50781 1 45 43 LEU . 50781 1 46 44 CYS . 50781 1 47 45 ASN . 50781 1 48 46 ASP . 50781 1 49 47 ILE . 50781 1 50 48 ILE . 50781 1 51 49 ARG . 50781 1 52 50 GLU . 50781 1 53 51 GLU . 50781 1 54 52 ILE . 50781 1 55 53 LYS . 50781 1 56 54 GLU . 50781 1 57 55 VAL . 50781 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50781 1 . HIS 2 2 50781 1 . MET 3 3 50781 1 . THR 4 4 50781 1 . ASP 5 5 50781 1 . LYS 6 6 50781 1 . ARG 7 7 50781 1 . LYS 8 8 50781 1 . ASP 9 9 50781 1 . GLY 10 10 50781 1 . SER 11 11 50781 1 . GLY 12 12 50781 1 . LYS 13 13 50781 1 . LEU 14 14 50781 1 . LEU 15 15 50781 1 . TYR 16 16 50781 1 . CYS 17 17 50781 1 . SER 18 18 50781 1 . PHE 19 19 50781 1 . CYS 20 20 50781 1 . GLY 21 21 50781 1 . LYS 22 22 50781 1 . SER 23 23 50781 1 . GLN 24 24 50781 1 . HIS 25 25 50781 1 . GLU 26 26 50781 1 . VAL 27 27 50781 1 . ARG 28 28 50781 1 . LYS 29 29 50781 1 . LEU 30 30 50781 1 . ILE 31 31 50781 1 . ALA 32 32 50781 1 . GLY 33 33 50781 1 . PRO 34 34 50781 1 . SER 35 35 50781 1 . VAL 36 36 50781 1 . TYR 37 37 50781 1 . ILE 38 38 50781 1 . CYS 39 39 50781 1 . ASP 40 40 50781 1 . GLU 41 41 50781 1 . CYS 42 42 50781 1 . VAL 43 43 50781 1 . ASP 44 44 50781 1 . LEU 45 45 50781 1 . CYS 46 46 50781 1 . ASN 47 47 50781 1 . ASP 48 48 50781 1 . ILE 49 49 50781 1 . ILE 50 50 50781 1 . ARG 51 51 50781 1 . GLU 52 52 50781 1 . GLU 53 53 50781 1 . ILE 54 54 50781 1 . LYS 55 55 50781 1 . GLU 56 56 50781 1 . VAL 57 57 50781 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 50781 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 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 50781 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 50781 2 ZN 'Three letter code' 50781 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 50781 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50781 _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 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50781 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50781 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . RP1B . . . 50781 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 50781 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _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 50781 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 50781 ZN [Zn++] SMILES CACTVS 3.341 50781 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 50781 ZN [Zn+2] SMILES ACDLabs 10.04 50781 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 50781 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50781 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 50781 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50781 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 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 50781 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50781 _Sample.ID 1 _Sample.Name 'ClpX Residues 1-55 15N, 13C' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'ClpX Residues 1-55' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 800 . . uM . . . . 50781 1 2 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50781 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50781 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50781 1 5 ZnSO4 'natural abundance' . . . . . . 500 . . uM . . . . 50781 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50781 _Sample.ID 2 _Sample.Name 'ClpX Residues 1-55 15N' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'ClpX Residues 1-55' '[U-99% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 50781 2 2 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50781 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50781 2 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50781 2 5 ZnSO4 'natural abundance' . . . . . . 500 . . uM . . . . 50781 2 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 50781 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 50781 1 pressure 1 . atm 50781 1 temperature 298 . K 50781 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50781 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50781 1 'data analysis' . 50781 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50781 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50781 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50781 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name NMR_spectrometer _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50781 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50781 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50781 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50781 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50781 1 5 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50781 1 6 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50781 1 7 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50781 1 8 '3D HCCCONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50781 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50781 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference _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 external indirect 0.251449530 . . . . . 50781 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50781 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 50781 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50781 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_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 $chem_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' . . . 50781 1 2 '3D HNCA' . . . 50781 1 3 '3D HNCACB' . . . 50781 1 4 '3D HN(CO)CA' . . . 50781 1 5 '3D CBCACONH' . . . 50781 1 6 '3D HNCO' . . . 50781 1 7 '3D HN(CA)CO' . . . 50781 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50781 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 MET CA C 13 55.422 0.3 . 1 . . . . . 1 MET CA . 50781 1 2 . 1 . 1 3 3 MET CB C 13 33.842 0.3 . 1 . . . . . 1 MET CB . 50781 1 3 . 1 . 1 4 4 THR H H 1 8.152 0.020 . 1 . . . . . 2 THR H . 50781 1 4 . 1 . 1 4 4 THR CA C 13 61.437 0.3 . 1 . . . . . 2 THR CA . 50781 1 5 . 1 . 1 4 4 THR CB C 13 70.252 0.3 . 1 . . . . . 2 THR CB . 50781 1 6 . 1 . 1 4 4 THR N N 15 114.270 0.3 . 1 . . . . . 2 THR N . 50781 1 7 . 1 . 1 5 5 ASP H H 1 8.469 0.020 . 1 . . . . . 3 ASP H . 50781 1 8 . 1 . 1 5 5 ASP CA C 13 54.136 0.3 . 1 . . . . . 3 ASP CA . 50781 1 9 . 1 . 1 5 5 ASP CB C 13 41.096 0.3 . 1 . . . . . 3 ASP CB . 50781 1 10 . 1 . 1 5 5 ASP N N 15 123.376 0.3 . 1 . . . . . 3 ASP N . 50781 1 11 . 1 . 1 6 6 LYS H H 1 8.425 0.020 . 1 . . . . . 4 LYS H . 50781 1 12 . 1 . 1 6 6 LYS CA C 13 55.789 0.3 . 1 . . . . . 4 LYS CA . 50781 1 13 . 1 . 1 6 6 LYS CB C 13 32.373 0.3 . 1 . . . . . 4 LYS CB . 50781 1 14 . 1 . 1 6 6 LYS N N 15 123.512 0.3 . 1 . . . . . 4 LYS N . 50781 1 15 . 1 . 1 7 7 ARG H H 1 8.320 0.020 . 1 . . . . . 5 ARG H . 50781 1 16 . 1 . 1 7 7 ARG CA C 13 56.577 0.3 . 1 . . . . . 5 ARG CA . 50781 1 17 . 1 . 1 7 7 ARG CB C 13 30.398 0.3 . 1 . . . . . 5 ARG CB . 50781 1 18 . 1 . 1 7 7 ARG N N 15 122.420 0.3 . 1 . . . . . 5 ARG N . 50781 1 19 . 1 . 1 8 8 LYS H H 1 8.341 0.020 . 1 . . . . . 6 LYS H . 50781 1 20 . 1 . 1 8 8 LYS CA C 13 56.524 0.3 . 1 . . . . . 6 LYS CA . 50781 1 21 . 1 . 1 8 8 LYS CB C 13 32.556 0.3 . 1 . . . . . 6 LYS CB . 50781 1 22 . 1 . 1 8 8 LYS N N 15 121.742 0.3 . 1 . . . . . 6 LYS N . 50781 1 23 . 1 . 1 9 9 ASP H H 1 8.168 0.020 . 1 . . . . . 7 ASP H . 50781 1 24 . 1 . 1 9 9 ASP CA C 13 54.185 0.3 . 1 . . . . . 7 ASP CA . 50781 1 25 . 1 . 1 9 9 ASP CB C 13 41.372 0.3 . 1 . . . . . 7 ASP CB . 50781 1 26 . 1 . 1 9 9 ASP N N 15 121.199 0.3 . 1 . . . . . 7 ASP N . 50781 1 27 . 1 . 1 10 10 GLY H H 1 8.378 0.020 . 1 . . . . . 8 GLY H . 50781 1 28 . 1 . 1 10 10 GLY CA C 13 45.596 0.3 . 1 . . . . . 8 GLY CA . 50781 1 29 . 1 . 1 10 10 GLY N N 15 110.195 0.3 . 1 . . . . . 8 GLY N . 50781 1 30 . 1 . 1 11 11 SER H H 1 8.271 0.020 . 1 . . . . . 9 SER H . 50781 1 31 . 1 . 1 11 11 SER CA C 13 59.049 0.3 . 1 . . . . . 9 SER CA . 50781 1 32 . 1 . 1 11 11 SER CB C 13 63.503 0.3 . 1 . . . . . 9 SER CB . 50781 1 33 . 1 . 1 11 11 SER N N 15 115.717 0.3 . 1 . . . . . 9 SER N . 50781 1 34 . 1 . 1 12 12 GLY H H 1 8.376 0.020 . 1 . . . . . 10 GLY H . 50781 1 35 . 1 . 1 12 12 GLY CA C 13 45.367 0.3 . 1 . . . . . 10 GLY CA . 50781 1 36 . 1 . 1 12 12 GLY N N 15 110.854 0.3 . 1 . . . . . 10 GLY N . 50781 1 37 . 1 . 1 13 13 LYS H H 1 7.859 0.020 . 1 . . . . . 11 LYS H . 50781 1 38 . 1 . 1 13 13 LYS C C 13 175.934 0.3 . 1 . . . . . 11 LYS C . 50781 1 39 . 1 . 1 13 13 LYS CA C 13 55.973 0.3 . 1 . . . . . 11 LYS CA . 50781 1 40 . 1 . 1 13 13 LYS CB C 13 33.107 0.3 . 1 . . . . . 11 LYS CB . 50781 1 41 . 1 . 1 13 13 LYS N N 15 120.918 0.3 . 1 . . . . . 11 LYS N . 50781 1 42 . 1 . 1 14 14 LEU H H 1 8.090 0.020 . 1 . . . . . 12 LEU H . 50781 1 43 . 1 . 1 14 14 LEU C C 13 175.058 0.3 . 1 . . . . . 12 LEU C . 50781 1 44 . 1 . 1 14 14 LEU CA C 13 55.054 0.3 . 1 . . . . . 12 LEU CA . 50781 1 45 . 1 . 1 14 14 LEU CB C 13 42.658 0.3 . 1 . . . . . 12 LEU CB . 50781 1 46 . 1 . 1 14 14 LEU N N 15 124.383 0.3 . 1 . . . . . 12 LEU N . 50781 1 47 . 1 . 1 15 15 LEU H H 1 7.776 0.020 . 1 . . . . . 13 LEU H . 50781 1 48 . 1 . 1 15 15 LEU CA C 13 53.172 0.3 . 1 . . . . . 13 LEU CA . 50781 1 49 . 1 . 1 15 15 LEU CB C 13 43.851 0.3 . 1 . . . . . 13 LEU CB . 50781 1 50 . 1 . 1 15 15 LEU N N 15 122.989 0.3 . 1 . . . . . 13 LEU N . 50781 1 51 . 1 . 1 16 16 TYR H H 1 7.518 0.020 . 1 . . . . . 14 TYR H . 50781 1 52 . 1 . 1 16 16 TYR CA C 13 55.514 0.3 . 1 . . . . . 14 TYR CA . 50781 1 53 . 1 . 1 16 16 TYR CB C 13 41.051 0.3 . 1 . . . . . 14 TYR CB . 50781 1 54 . 1 . 1 16 16 TYR N N 15 115.869 0.3 . 1 . . . . . 14 TYR N . 50781 1 55 . 1 . 1 17 17 CYS H H 1 9.077 0.020 . 1 . . . . . 15 CYS H . 50781 1 56 . 1 . 1 17 17 CYS CA C 13 61.069 0.3 . 1 . . . . . 15 CYS CA . 50781 1 57 . 1 . 1 17 17 CYS CB C 13 30.628 0.3 . 1 . . . . . 15 CYS CB . 50781 1 58 . 1 . 1 17 17 CYS N N 15 122.433 0.3 . 1 . . . . . 15 CYS N . 50781 1 59 . 1 . 1 18 18 SER H H 1 9.504 0.020 . 1 . . . . . 16 SER H . 50781 1 60 . 1 . 1 18 18 SER CA C 13 61.437 0.3 . 1 . . . . . 16 SER CA . 50781 1 61 . 1 . 1 18 18 SER CB C 13 62.539 0.3 . 1 . . . . . 16 SER CB . 50781 1 62 . 1 . 1 18 18 SER N N 15 128.386 0.3 . 1 . . . . . 16 SER N . 50781 1 63 . 1 . 1 19 19 PHE H H 1 9.848 0.020 . 1 . . . . . 17 PHE H . 50781 1 64 . 1 . 1 19 19 PHE CA C 13 61.115 0.3 . 1 . . . . . 17 PHE CA . 50781 1 65 . 1 . 1 19 19 PHE CB C 13 40.821 0.3 . 1 . . . . . 17 PHE CB . 50781 1 66 . 1 . 1 19 19 PHE N N 15 121.873 0.3 . 1 . . . . . 17 PHE N . 50781 1 67 . 1 . 1 20 20 CYS H H 1 8.611 0.020 . 1 . . . . . 18 CYS H . 50781 1 68 . 1 . 1 20 20 CYS CA C 13 58.957 0.3 . 1 . . . . . 18 CYS CA . 50781 1 69 . 1 . 1 20 20 CYS CB C 13 32.235 0.3 . 1 . . . . . 18 CYS CB . 50781 1 70 . 1 . 1 20 20 CYS N N 15 117.963 0.3 . 1 . . . . . 18 CYS N . 50781 1 71 . 1 . 1 21 21 GLY H H 1 7.532 0.020 . 1 . . . . . 19 GLY H . 50781 1 72 . 1 . 1 21 21 GLY CA C 13 46.418 0.3 . 1 . . . . . 19 GLY CA . 50781 1 73 . 1 . 1 21 21 GLY N N 15 112.043 0.3 . 1 . . . . . 19 GLY N . 50781 1 74 . 1 . 1 22 22 LYS H H 1 8.681 0.020 . 1 . . . . . 20 LYS H . 50781 1 75 . 1 . 1 22 22 LYS CA C 13 59.081 0.3 . 1 . . . . . 20 LYS CA . 50781 1 76 . 1 . 1 22 22 LYS CB C 13 34.026 0.3 . 1 . . . . . 20 LYS CB . 50781 1 77 . 1 . 1 22 22 LYS N N 15 122.901 0.3 . 1 . . . . . 20 LYS N . 50781 1 78 . 1 . 1 23 23 SER H H 1 9.019 0.020 . 1 . . . . . 21 SER H . 50781 1 79 . 1 . 1 23 23 SER CA C 13 57.258 0.3 . 1 . . . . . 21 SER CA . 50781 1 80 . 1 . 1 23 23 SER CB C 13 65.615 0.3 . 1 . . . . . 21 SER CB . 50781 1 81 . 1 . 1 23 23 SER N N 15 116.066 0.3 . 1 . . . . . 21 SER N . 50781 1 82 . 1 . 1 24 24 GLN H H 1 8.043 0.020 . 1 . . . . . 22 GLN H . 50781 1 83 . 1 . 1 24 24 GLN CA C 13 57.993 0.3 . 1 . . . . . 22 GLN CA . 50781 1 84 . 1 . 1 24 24 GLN CB C 13 29.067 0.3 . 1 . . . . . 22 GLN CB . 50781 1 85 . 1 . 1 24 24 GLN N N 15 116.853 0.3 . 1 . . . . . 22 GLN N . 50781 1 86 . 1 . 1 25 25 HIS H H 1 7.542 0.020 . 1 . . . . . 23 HIS H . 50781 1 87 . 1 . 1 25 25 HIS CA C 13 56.570 0.3 . 1 . . . . . 23 HIS CA . 50781 1 88 . 1 . 1 25 25 HIS CB C 13 30.352 0.3 . 1 . . . . . 23 HIS CB . 50781 1 89 . 1 . 1 25 25 HIS N N 15 114.415 0.3 . 1 . . . . . 23 HIS N . 50781 1 90 . 1 . 1 26 26 GLU H H 1 7.778 0.020 . 1 . . . . . 24 GLU H . 50781 1 91 . 1 . 1 26 26 GLU CA C 13 56.524 0.3 . 1 . . . . . 24 GLU CA . 50781 1 92 . 1 . 1 26 26 GLU CB C 13 32.510 0.3 . 1 . . . . . 24 GLU CB . 50781 1 93 . 1 . 1 26 26 GLU N N 15 117.616 0.3 . 1 . . . . . 24 GLU N . 50781 1 94 . 1 . 1 27 27 VAL H H 1 6.891 0.020 . 1 . . . . . 25 VAL H . 50781 1 95 . 1 . 1 27 27 VAL CA C 13 59.095 0.3 . 1 . . . . . 25 VAL CA . 50781 1 96 . 1 . 1 27 27 VAL CB C 13 33.612 0.3 . 1 . . . . . 25 VAL CB . 50781 1 97 . 1 . 1 27 27 VAL N N 15 110.712 0.3 . 1 . . . . . 25 VAL N . 50781 1 98 . 1 . 1 28 28 ARG H H 1 9.029 0.020 . 1 . . . . . 26 ARG H . 50781 1 99 . 1 . 1 28 28 ARG CA C 13 58.819 0.3 . 1 . . . . . 26 ARG CA . 50781 1 100 . 1 . 1 28 28 ARG CB C 13 30.766 0.3 . 1 . . . . . 26 ARG CB . 50781 1 101 . 1 . 1 28 28 ARG N N 15 122.271 0.3 . 1 . . . . . 26 ARG N . 50781 1 102 . 1 . 1 29 29 LYS H H 1 8.500 0.020 . 1 . . . . . 27 LYS H . 50781 1 103 . 1 . 1 29 29 LYS CA C 13 54.917 0.3 . 1 . . . . . 27 LYS CA . 50781 1 104 . 1 . 1 29 29 LYS CB C 13 36.780 0.3 . 1 . . . . . 27 LYS CB . 50781 1 105 . 1 . 1 29 29 LYS N N 15 118.947 0.3 . 1 . . . . . 27 LYS N . 50781 1 106 . 1 . 1 30 30 LEU H H 1 8.519 0.020 . 1 . . . . . 28 LEU H . 50781 1 107 . 1 . 1 30 30 LEU CA C 13 53.677 0.3 . 1 . . . . . 28 LEU CA . 50781 1 108 . 1 . 1 30 30 LEU CB C 13 44.770 0.3 . 1 . . . . . 28 LEU CB . 50781 1 109 . 1 . 1 30 30 LEU N N 15 123.822 0.3 . 1 . . . . . 28 LEU N . 50781 1 110 . 1 . 1 31 31 ILE H H 1 9.317 0.020 . 1 . . . . . 29 ILE H . 50781 1 111 . 1 . 1 31 31 ILE CA C 13 61.345 0.3 . 1 . . . . . 29 ILE CA . 50781 1 112 . 1 . 1 31 31 ILE CB C 13 37.837 0.3 . 1 . . . . . 29 ILE CB . 50781 1 113 . 1 . 1 31 31 ILE N N 15 128.398 0.3 . 1 . . . . . 29 ILE N . 50781 1 114 . 1 . 1 32 32 ALA H H 1 8.808 0.020 . 1 . . . . . 30 ALA H . 50781 1 115 . 1 . 1 32 32 ALA CA C 13 51.886 0.3 . 1 . . . . . 30 ALA CA . 50781 1 116 . 1 . 1 32 32 ALA CB C 13 21.721 0.3 . 1 . . . . . 30 ALA CB . 50781 1 117 . 1 . 1 32 32 ALA N N 15 129.351 0.3 . 1 . . . . . 30 ALA N . 50781 1 118 . 1 . 1 33 33 GLY H H 1 8.296 0.020 . 1 . . . . . 31 GLY H . 50781 1 119 . 1 . 1 33 33 GLY CA C 13 44.283 0.3 . 1 . . . . . 31 GLY CA . 50781 1 120 . 1 . 1 33 33 GLY N N 15 112.550 0.3 . 1 . . . . . 31 GLY N . 50781 1 121 . 1 . 1 34 34 PRO CA C 13 63.824 0.3 . 1 . . . . . 32 PRO CA . 50781 1 122 . 1 . 1 34 34 PRO CB C 13 29.480 0.3 . 1 . . . . . 32 PRO CB . 50781 1 123 . 1 . 1 35 35 SER H H 1 8.063 0.020 . 1 . . . . . 33 SER H . 50781 1 124 . 1 . 1 35 35 SER CA C 13 58.900 0.3 . 1 . . . . . 33 SER CA . 50781 1 125 . 1 . 1 35 35 SER CB C 13 61.804 0.3 . 1 . . . . . 33 SER CB . 50781 1 126 . 1 . 1 35 35 SER N N 15 115.186 0.3 . 1 . . . . . 33 SER N . 50781 1 127 . 1 . 1 36 36 VAL H H 1 6.316 0.020 . 1 . . . . . 34 VAL H . 50781 1 128 . 1 . 1 36 36 VAL CA C 13 59.325 0.3 . 1 . . . . . 34 VAL CA . 50781 1 129 . 1 . 1 36 36 VAL CB C 13 34.577 0.3 . 1 . . . . . 34 VAL CB . 50781 1 130 . 1 . 1 36 36 VAL N N 15 113.478 0.3 . 1 . . . . . 34 VAL N . 50781 1 131 . 1 . 1 37 37 TYR H H 1 8.592 0.020 . 1 . . . . . 35 TYR H . 50781 1 132 . 1 . 1 37 37 TYR CA C 13 57.075 0.3 . 1 . . . . . 35 TYR CA . 50781 1 133 . 1 . 1 37 37 TYR CB C 13 43.071 0.3 . 1 . . . . . 35 TYR CB . 50781 1 134 . 1 . 1 37 37 TYR N N 15 119.744 0.3 . 1 . . . . . 35 TYR N . 50781 1 135 . 1 . 1 38 38 ILE H H 1 9.469 0.020 . 1 . . . . . 36 ILE H . 50781 1 136 . 1 . 1 38 38 ILE CA C 13 60.472 0.3 . 1 . . . . . 36 ILE CA . 50781 1 137 . 1 . 1 38 38 ILE CB C 13 41.739 0.3 . 1 . . . . . 36 ILE CB . 50781 1 138 . 1 . 1 38 38 ILE N N 15 121.392 0.3 . 1 . . . . . 36 ILE N . 50781 1 139 . 1 . 1 39 39 CYS H H 1 8.916 0.020 . 1 . . . . . 37 CYS H . 50781 1 140 . 1 . 1 39 39 CYS CA C 13 56.887 0.3 . 1 . . . . . 37 CYS CA . 50781 1 141 . 1 . 1 39 39 CYS CB C 13 33.796 0.3 . 1 . . . . . 37 CYS CB . 50781 1 142 . 1 . 1 39 39 CYS N N 15 129.807 0.3 . 1 . . . . . 37 CYS N . 50781 1 143 . 1 . 1 40 40 ASP H H 1 8.899 0.020 . 1 . . . . . 38 ASP H . 50781 1 144 . 1 . 1 40 40 ASP C C 13 177.293 0.3 . 1 . . . . . 38 ASP C . 50781 1 145 . 1 . 1 40 40 ASP CA C 13 57.145 0.3 . 1 . . . . . 38 ASP CA . 50781 1 146 . 1 . 1 40 40 ASP CB C 13 41.142 0.3 . 1 . . . . . 38 ASP CB . 50781 1 147 . 1 . 1 40 40 ASP N N 15 115.412 0.3 . 1 . . . . . 38 ASP N . 50781 1 148 . 1 . 1 41 41 GLU H H 1 8.100 0.020 . 1 . . . . . 39 GLU H . 50781 1 149 . 1 . 1 41 41 GLU CA C 13 59.233 0.3 . 1 . . . . . 39 GLU CA . 50781 1 150 . 1 . 1 41 41 GLU CB C 13 28.791 0.3 . 1 . . . . . 39 GLU CB . 50781 1 151 . 1 . 1 41 41 GLU N N 15 123.038 0.3 . 1 . . . . . 39 GLU N . 50781 1 152 . 1 . 1 42 42 CYS H H 1 9.060 0.020 . 1 . . . . . 40 CYS H . 50781 1 153 . 1 . 1 42 42 CYS C C 13 178.744 0.3 . 1 . . . . . 40 CYS C . 50781 1 154 . 1 . 1 42 42 CYS CA C 13 65.508 0.3 . 1 . . . . . 40 CYS CA . 50781 1 155 . 1 . 1 42 42 CYS CB C 13 26.838 0.3 . 1 . . . . . 40 CYS CB . 50781 1 156 . 1 . 1 42 42 CYS N N 15 126.653 0.3 . 1 . . . . . 40 CYS N . 50781 1 157 . 1 . 1 43 43 VAL H H 1 8.416 0.020 . 1 . . . . . 41 VAL H . 50781 1 158 . 1 . 1 43 43 VAL C C 13 176.109 0.3 . 1 . . . . . 41 VAL C . 50781 1 159 . 1 . 1 43 43 VAL CA C 13 68.140 0.3 . 1 . . . . . 41 VAL CA . 50781 1 160 . 1 . 1 43 43 VAL CB C 13 30.949 0.3 . 1 . . . . . 41 VAL CB . 50781 1 161 . 1 . 1 43 43 VAL N N 15 122.536 0.3 . 1 . . . . . 41 VAL N . 50781 1 162 . 1 . 1 44 44 ASP H H 1 7.426 0.020 . 1 . . . . . 42 ASP H . 50781 1 163 . 1 . 1 44 44 ASP CA C 13 58.039 0.3 . 1 . . . . . 42 ASP CA . 50781 1 164 . 1 . 1 44 44 ASP CB C 13 40.178 0.3 . 1 . . . . . 42 ASP CB . 50781 1 165 . 1 . 1 44 44 ASP N N 15 119.248 0.3 . 1 . . . . . 42 ASP N . 50781 1 166 . 1 . 1 45 45 LEU H H 1 7.402 0.020 . 1 . . . . . 43 LEU H . 50781 1 167 . 1 . 1 45 45 LEU CA C 13 58.131 0.3 . 1 . . . . . 43 LEU CA . 50781 1 168 . 1 . 1 45 45 LEU CB C 13 41.556 0.3 . 1 . . . . . 43 LEU CB . 50781 1 169 . 1 . 1 45 45 LEU N N 15 119.945 0.3 . 1 . . . . . 43 LEU N . 50781 1 170 . 1 . 1 46 46 CYS H H 1 8.130 0.020 . 1 . . . . . 44 CYS H . 50781 1 171 . 1 . 1 46 46 CYS CA C 13 64.375 0.3 . 1 . . . . . 44 CYS CA . 50781 1 172 . 1 . 1 46 46 CYS CB C 13 26.725 0.3 . 1 . . . . . 44 CYS CB . 50781 1 173 . 1 . 1 46 46 CYS N N 15 117.575 0.3 . 1 . . . . . 44 CYS N . 50781 1 174 . 1 . 1 47 47 ASN H H 1 8.385 0.020 . 1 . . . . . 45 ASN H . 50781 1 175 . 1 . 1 47 47 ASN CA C 13 56.294 0.3 . 1 . . . . . 45 ASN CA . 50781 1 176 . 1 . 1 47 47 ASN CB C 13 37.745 0.3 . 1 . . . . . 45 ASN CB . 50781 1 177 . 1 . 1 47 47 ASN N N 15 118.391 0.3 . 1 . . . . . 45 ASN N . 50781 1 178 . 1 . 1 48 48 ASP H H 1 7.704 0.020 . 1 . . . . . 46 ASP H . 50781 1 179 . 1 . 1 48 48 ASP CA C 13 57.672 0.3 . 1 . . . . . 46 ASP CA . 50781 1 180 . 1 . 1 48 48 ASP CB C 13 40.224 0.3 . 1 . . . . . 46 ASP CB . 50781 1 181 . 1 . 1 48 48 ASP N N 15 120.737 0.3 . 1 . . . . . 46 ASP N . 50781 1 182 . 1 . 1 49 49 ILE H H 1 7.736 0.020 . 1 . . . . . 47 ILE H . 50781 1 183 . 1 . 1 49 49 ILE CA C 13 64.926 0.3 . 1 . . . . . 47 ILE CA . 50781 1 184 . 1 . 1 49 49 ILE CB C 13 38.479 0.3 . 1 . . . . . 47 ILE CB . 50781 1 185 . 1 . 1 49 49 ILE N N 15 120.678 0.3 . 1 . . . . . 47 ILE N . 50781 1 186 . 1 . 1 50 50 ILE H H 1 8.241 0.020 . 1 . . . . . 48 ILE H . 50781 1 187 . 1 . 1 50 50 ILE CA C 13 64.926 0.3 . 1 . . . . . 48 ILE CA . 50781 1 188 . 1 . 1 50 50 ILE CB C 13 38.066 0.3 . 1 . . . . . 48 ILE CB . 50781 1 189 . 1 . 1 50 50 ILE N N 15 119.598 0.3 . 1 . . . . . 48 ILE N . 50781 1 190 . 1 . 1 51 51 ARG H H 1 7.875 0.020 . 1 . . . . . 49 ARG H . 50781 1 191 . 1 . 1 51 51 ARG CA C 13 58.085 0.3 . 1 . . . . . 49 ARG CA . 50781 1 192 . 1 . 1 51 51 ARG CB C 13 30.169 0.3 . 1 . . . . . 49 ARG CB . 50781 1 193 . 1 . 1 51 51 ARG N N 15 118.567 0.3 . 1 . . . . . 49 ARG N . 50781 1 194 . 1 . 1 52 52 GLU H H 1 7.572 0.020 . 1 . . . . . 50 GLU H . 50781 1 195 . 1 . 1 52 52 GLU CA C 13 57.488 0.3 . 1 . . . . . 50 GLU CA . 50781 1 196 . 1 . 1 52 52 GLU CB C 13 29.756 0.3 . 1 . . . . . 50 GLU CB . 50781 1 197 . 1 . 1 52 52 GLU N N 15 118.118 0.3 . 1 . . . . . 50 GLU N . 50781 1 198 . 1 . 1 53 53 GLU H H 1 7.961 0.020 . 1 . . . . . 51 GLU H . 50781 1 199 . 1 . 1 53 53 GLU CA C 13 57.029 0.3 . 1 . . . . . 51 GLU CA . 50781 1 200 . 1 . 1 53 53 GLU CB C 13 30.215 0.3 . 1 . . . . . 51 GLU CB . 50781 1 201 . 1 . 1 53 53 GLU N N 15 119.674 0.3 . 1 . . . . . 51 GLU N . 50781 1 202 . 1 . 1 54 54 ILE H H 1 8.020 0.020 . 1 . . . . . 52 ILE H . 50781 1 203 . 1 . 1 54 54 ILE CA C 13 61.161 0.3 . 1 . . . . . 52 ILE CA . 50781 1 204 . 1 . 1 54 54 ILE CB C 13 37.974 0.3 . 1 . . . . . 52 ILE CB . 50781 1 205 . 1 . 1 54 54 ILE N N 15 121.257 0.3 . 1 . . . . . 52 ILE N . 50781 1 206 . 1 . 1 55 55 LYS H H 1 8.153 0.020 . 1 . . . . . 53 LYS H . 50781 1 207 . 1 . 1 55 55 LYS CA C 13 55.973 0.3 . 1 . . . . . 53 LYS CA . 50781 1 208 . 1 . 1 55 55 LYS CB C 13 33.107 0.3 . 1 . . . . . 53 LYS CB . 50781 1 209 . 1 . 1 55 55 LYS N N 15 125.455 0.3 . 1 . . . . . 53 LYS N . 50781 1 210 . 1 . 1 56 56 GLU H H 1 8.336 0.020 . 1 . . . . . 54 GLU H . 50781 1 211 . 1 . 1 56 56 GLU CA C 13 56.524 0.3 . 1 . . . . . 54 GLU CA . 50781 1 212 . 1 . 1 56 56 GLU CB C 13 30.215 0.3 . 1 . . . . . 54 GLU CB . 50781 1 213 . 1 . 1 56 56 GLU N N 15 122.931 0.3 . 1 . . . . . 54 GLU N . 50781 1 214 . 1 . 1 57 57 VAL H H 1 7.670 0.020 . 1 . . . . . 55 VAL H . 50781 1 215 . 1 . 1 57 57 VAL CA C 13 63.550 0.3 . 1 . . . . . 55 VAL CA . 50781 1 216 . 1 . 1 57 57 VAL CB C 13 33.161 0.3 . 1 . . . . . 55 VAL CB . 50781 1 217 . 1 . 1 57 57 VAL N N 15 125.000 0.3 . 1 . . . . . 55 VAL N . 50781 1 stop_ save_