data_19986 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19986 _Entry.Title ; NMR structure of Xenopus RecQ4 zinc knuckle ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-05-23 _Entry.Accession_date 2014-05-23 _Entry.Last_release_date 2015-08-03 _Entry.Original_release_date 2015-08-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Chiara Zucchelli . . . 19986 2 Francesca Marino . . . 19986 3 Aditya Mojumdar . . . 19986 4 Silvia Onesti . . . 19986 5 Giovanna Musco . . . 19986 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19986 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA/RNA binding' . 19986 RecQ4 . 19986 helicase . 19986 protein . 19986 'zinc knuckle' . 19986 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19986 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 19986 '15N chemical shifts' 21 19986 '1H chemical shifts' 140 19986 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 . . 2015-08-03 . original BMRB . 19986 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MPJ 'BMRB Entry Tracking System' 19986 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19986 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; A novel RNA/DNA binding motif in the N-terminal domain of RecQ4 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Francesca Marino . . . 19986 1 2 Aditya Mojumdar . . . 19986 1 3 Chiara Zucchelli . . . 19986 1 4 Giovanna Musco . . . 19986 1 5 Emanuele Buratti . . . 19986 1 6 Alessandro Vindigni . . . 19986 1 7 Silvia Onesti . . . 19986 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19986 _Assembly.ID 1 _Assembly.Name 'Xenopus RecQ4 zinc knuckle' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 RecQ4_zinc_knuckle 1 $RecQ4_zinc_knuckle A . yes native no no . . . 19986 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 19986 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 RecQ4_zinc_knuckle 1 CYS 7 7 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . RecQ4_zinc_knuckle 7 CYS SG . 'ZINC ION' 1 ZN ZN 19986 1 2 coordination single . 1 RecQ4_zinc_knuckle 1 CYS 10 10 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . RecQ4_zinc_knuckle 10 CYS SG . 'ZINC ION' 1 ZN ZN 19986 1 3 coordination single . 1 RecQ4_zinc_knuckle 1 CYS 20 20 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . RecQ4_zinc_knuckle 20 CYS SG . 'ZINC ION' 1 ZN ZN 19986 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RecQ4_zinc_knuckle _Entity.Sf_category entity _Entity.Sf_framecode RecQ4_zinc_knuckle _Entity.Entry_ID 19986 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RecQ4_zinc_knuckle _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NRSGDTCFRCGGMGHWASQC PGSVP ; _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2613.915 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MPJ . "Nmr Structure Of Xenopus Recq4 Zinc Knuckle" . . . . . 100.00 25 100.00 100.00 8.27e-09 . . . . 19986 1 2 no DBJ BAE48358 . "RecQ4 protein [Xenopus laevis]" . . . . . 100.00 1503 100.00 100.00 2.25e-10 . . . . 19986 1 3 no GB AAI61707 . "Rts protein [Xenopus laevis]" . . . . . 100.00 1504 100.00 100.00 2.47e-10 . . . . 19986 1 4 no GB AAY89585 . "RECQL4-helicase-like protein [Xenopus laevis]" . . . . . 100.00 1500 100.00 100.00 2.04e-10 . . . . 19986 1 5 no REF NP_001089101 . "RECQL4-helicase-like protein [Xenopus laevis]" . . . . . 100.00 1500 100.00 100.00 2.04e-10 . . . . 19986 1 6 no REF NP_001089182 . "RecQ helicase-like 4 [Xenopus laevis]" . . . . . 100.00 1503 100.00 100.00 2.25e-10 . . . . 19986 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 ASN . 19986 1 2 2 ARG . 19986 1 3 3 SER . 19986 1 4 4 GLY . 19986 1 5 5 ASP . 19986 1 6 6 THR . 19986 1 7 7 CYS . 19986 1 8 8 PHE . 19986 1 9 9 ARG . 19986 1 10 10 CYS . 19986 1 11 11 GLY . 19986 1 12 12 GLY . 19986 1 13 13 MET . 19986 1 14 14 GLY . 19986 1 15 15 HIS . 19986 1 16 16 TRP . 19986 1 17 17 ALA . 19986 1 18 18 SER . 19986 1 19 19 GLN . 19986 1 20 20 CYS . 19986 1 21 21 PRO . 19986 1 22 22 GLY . 19986 1 23 23 SER . 19986 1 24 24 VAL . 19986 1 25 25 PRO . 19986 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 . ASN 1 1 19986 1 . ARG 2 2 19986 1 . SER 3 3 19986 1 . GLY 4 4 19986 1 . ASP 5 5 19986 1 . THR 6 6 19986 1 . CYS 7 7 19986 1 . PHE 8 8 19986 1 . ARG 9 9 19986 1 . CYS 10 10 19986 1 . GLY 11 11 19986 1 . GLY 12 12 19986 1 . MET 13 13 19986 1 . GLY 14 14 19986 1 . HIS 15 15 19986 1 . TRP 16 16 19986 1 . ALA 17 17 19986 1 . SER 18 18 19986 1 . GLN 19 19 19986 1 . CYS 20 20 19986 1 . PRO 21 21 19986 1 . GLY 22 22 19986 1 . SER 23 23 19986 1 . VAL 24 24 19986 1 . PRO 25 25 19986 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 19986 _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 19986 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 19986 2 ZN 'Three letter code' 19986 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 19986 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 19986 _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 $RecQ4_zinc_knuckle . 8355 organism . 'Xenopus laevis' 'African clawed frog' . . Eukaryota Metazoa Xenopus laevis . . . . . . . . . . . . . 19986 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 19986 _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 $RecQ4_zinc_knuckle . 'chemical synthesis' . . . . . . . . . . . . . . . . 19986 1 2 2 $entity_ZN . 'chemical synthesis' . . . . . . . . . . . . . . . . 19986 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 19986 _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 19986 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 19986 ZN [Zn++] SMILES CACTVS 3.341 19986 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 19986 ZN [Zn+2] SMILES ACDLabs 10.04 19986 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 19986 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19986 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 19986 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19986 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 . 19986 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19986 _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 'RecQ4 zinc knuckle' 'natural abundance' . . 1 $RecQ4_zinc_knuckle . . 1.1 . . mM . . . . 19986 1 2 ZnCl2 'natural abundance' . . 2 $entity_ZN . . 1.25 . . mM . . . . 19986 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19986 1 4 'sodium phosphate pH 6.3' 'natural abundance' . . . . . . 20 . . mM . . . . 19986 1 5 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 19986 1 6 DTT 'natural abundance' . . . . . . 4 . . mM . . . . 19986 1 7 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 19986 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19986 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 19986 _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' 170 . mM 19986 1 pH 6.3 . pH 19986 1 pressure 1 . atm 19986 1 temperature 298 . K 19986 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19986 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19986 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19986 1 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 19986 _Software.ID 2 _Software.Name CcpNMR _Software.Version 2.5.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19986 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19986 2 'peak picking' 19986 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19986 _Software.ID 3 _Software.Name ARIA _Software.Version 2.3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 19986 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19986 3 'structure solution' 19986 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19986 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19986 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'dihedral angle calculations' 19986 4 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19986 _Software.ID 5 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19986 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19986 5 refinement 19986 5 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 19986 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19986 _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 . 600 . . . 19986 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 19986 _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 '1D 1H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19986 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19986 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19986 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19986 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19986 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 19986 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19986 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19986 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19986 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 19986 _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 2 '2D 1H-15N HSQC' . . . 19986 1 3 '2D 1H-13C HSQC' . . . 19986 1 4 '2D 1H-1H TOCSY' . . . 19986 1 5 '2D 1H-1H NOESY' . . . 19986 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASN HA H 1 4.324 0.004 . 1 . . . A 1 ASN HA . 19986 1 2 . 1 1 1 1 ASN HB2 H 1 2.946 0.003 . 1 . . . A 1 ASN HB2 . 19986 1 3 . 1 1 1 1 ASN HB3 H 1 2.946 0.003 . 1 . . . A 1 ASN HB3 . 19986 1 4 . 1 1 1 1 ASN HD21 H 1 6.982 0.001 . 1 . . . A 1 ASN HD21 . 19986 1 5 . 1 1 1 1 ASN HD22 H 1 7.663 0.002 . 1 . . . A 1 ASN HD22 . 19986 1 6 . 1 1 1 1 ASN CA C 13 52.801 0.313 . 1 . . . A 1 ASN CA . 19986 1 7 . 1 1 1 1 ASN CB C 13 38.070 0.313 . 1 . . . A 1 ASN CB . 19986 1 8 . 1 1 2 2 ARG H H 1 8.782 0.002 . 1 . . . A 2 ARG H . 19986 1 9 . 1 1 2 2 ARG HA H 1 4.418 0.003 . 1 . . . A 2 ARG HA . 19986 1 10 . 1 1 2 2 ARG HB2 H 1 1.758 0.003 . 2 . . . A 2 ARG HB2 . 19986 1 11 . 1 1 2 2 ARG HB3 H 1 1.867 0.003 . 2 . . . A 2 ARG HB3 . 19986 1 12 . 1 1 2 2 ARG HG2 H 1 1.598 0.003 . 1 . . . A 2 ARG HG2 . 19986 1 13 . 1 1 2 2 ARG HG3 H 1 1.598 0.003 . 1 . . . A 2 ARG HG3 . 19986 1 14 . 1 1 2 2 ARG HD2 H 1 3.117 0.003 . 1 . . . A 2 ARG HD2 . 19986 1 15 . 1 1 2 2 ARG HD3 H 1 3.117 0.003 . 1 . . . A 2 ARG HD3 . 19986 1 16 . 1 1 2 2 ARG HE H 1 7.208 0.002 . 1 . . . A 2 ARG HE . 19986 1 17 . 1 1 2 2 ARG CA C 13 56.449 0.313 . 1 . . . A 2 ARG CA . 19986 1 18 . 1 1 2 2 ARG CB C 13 30.914 0.029 . 1 . . . A 2 ARG CB . 19986 1 19 . 1 1 3 3 SER H H 1 8.448 0.002 . 1 . . . A 3 SER H . 19986 1 20 . 1 1 3 3 SER HA H 1 4.362 0.002 . 1 . . . A 3 SER HA . 19986 1 21 . 1 1 3 3 SER HB2 H 1 3.850 0.002 . 2 . . . A 3 SER HB2 . 19986 1 22 . 1 1 3 3 SER HB3 H 1 3.850 0.002 . 2 . . . A 3 SER HB3 . 19986 1 23 . 1 1 3 3 SER CA C 13 59.152 0.313 . 1 . . . A 3 SER CA . 19986 1 24 . 1 1 3 3 SER CB C 13 63.848 0.313 . 1 . . . A 3 SER CB . 19986 1 25 . 1 1 3 3 SER N N 15 118.047 0.068 . 1 . . . A 3 SER N . 19986 1 26 . 1 1 4 4 GLY H H 1 8.341 0.003 . 1 . . . A 4 GLY H . 19986 1 27 . 1 1 4 4 GLY HA2 H 1 4.009 0.002 . 2 . . . A 4 GLY HA2 . 19986 1 28 . 1 1 4 4 GLY HA3 H 1 3.904 0.005 . 2 . . . A 4 GLY HA3 . 19986 1 29 . 1 1 4 4 GLY CA C 13 45.309 0.313 . 1 . . . A 4 GLY CA . 19986 1 30 . 1 1 4 4 GLY N N 15 111.039 0.068 . 1 . . . A 4 GLY N . 19986 1 31 . 1 1 5 5 ASP H H 1 8.080 0.001 . 1 . . . A 5 ASP H . 19986 1 32 . 1 1 5 5 ASP HA H 1 4.588 0.001 . 1 . . . A 5 ASP HA . 19986 1 33 . 1 1 5 5 ASP HB2 H 1 2.475 0.004 . 1 . . . A 5 ASP HB2 . 19986 1 34 . 1 1 5 5 ASP HB3 H 1 2.475 0.004 . 1 . . . A 5 ASP HB3 . 19986 1 35 . 1 1 5 5 ASP CA C 13 54.538 0.313 . 1 . . . A 5 ASP CA . 19986 1 36 . 1 1 5 5 ASP CB C 13 41.127 0.313 . 1 . . . A 5 ASP CB . 19986 1 37 . 1 1 5 5 ASP N N 15 121.392 0.068 . 1 . . . A 5 ASP N . 19986 1 38 . 1 1 6 6 THR H H 1 7.921 0.002 . 1 . . . A 6 THR H . 19986 1 39 . 1 1 6 6 THR HA H 1 4.461 0.001 . 1 . . . A 6 THR HA . 19986 1 40 . 1 1 6 6 THR HB H 1 3.845 0.002 . 1 . . . A 6 THR HB . 19986 1 41 . 1 1 6 6 THR HG21 H 1 1.000 0.002 . 1 . . . A 6 THR HG21 . 19986 1 42 . 1 1 6 6 THR HG22 H 1 1.000 0.002 . 1 . . . A 6 THR HG22 . 19986 1 43 . 1 1 6 6 THR HG23 H 1 1.000 0.002 . 1 . . . A 6 THR HG23 . 19986 1 44 . 1 1 6 6 THR CA C 13 60.271 0.313 . 1 . . . A 6 THR CA . 19986 1 45 . 1 1 6 6 THR CB C 13 71.123 0.313 . 1 . . . A 6 THR CB . 19986 1 46 . 1 1 6 6 THR N N 15 114.919 0.068 . 1 . . . A 6 THR N . 19986 1 47 . 1 1 7 7 CYS H H 1 8.639 0.002 . 1 . . . A 7 CYS H . 19986 1 48 . 1 1 7 7 CYS HA H 1 4.273 0.005 . 1 . . . A 7 CYS HA . 19986 1 49 . 1 1 7 7 CYS HB2 H 1 2.034 0.004 . 2 . . . A 7 CYS HB2 . 19986 1 50 . 1 1 7 7 CYS HB3 H 1 2.758 0.002 . 2 . . . A 7 CYS HB3 . 19986 1 51 . 1 1 7 7 CYS CA C 13 59.912 0.313 . 1 . . . A 7 CYS CA . 19986 1 52 . 1 1 7 7 CYS CB C 13 30.038 0.007 . 1 . . . A 7 CYS CB . 19986 1 53 . 1 1 7 7 CYS N N 15 128.549 0.068 . 1 . . . A 7 CYS N . 19986 1 54 . 1 1 8 8 PHE H H 1 8.519 0.004 . 1 . . . A 8 PHE H . 19986 1 55 . 1 1 8 8 PHE HA H 1 4.582 0.002 . 1 . . . A 8 PHE HA . 19986 1 56 . 1 1 8 8 PHE HB2 H 1 3.175 0.002 . 2 . . . A 8 PHE HB2 . 19986 1 57 . 1 1 8 8 PHE HB3 H 1 3.343 0.002 . 2 . . . A 8 PHE HB3 . 19986 1 58 . 1 1 8 8 PHE HD1 H 1 7.319 0.001 . 3 . . . A 8 PHE HD1 . 19986 1 59 . 1 1 8 8 PHE HD2 H 1 7.319 0.001 . 3 . . . A 8 PHE HD2 . 19986 1 60 . 1 1 8 8 PHE HE1 H 1 7.394 0.001 . 3 . . . A 8 PHE HE1 . 19986 1 61 . 1 1 8 8 PHE HE2 H 1 7.394 0.001 . 3 . . . A 8 PHE HE2 . 19986 1 62 . 1 1 8 8 PHE HZ H 1 7.344 0.003 . 1 . . . A 8 PHE HZ . 19986 1 63 . 1 1 8 8 PHE CA C 13 54.745 0.313 . 1 . . . A 8 PHE CA . 19986 1 64 . 1 1 8 8 PHE CB C 13 38.551 0.313 . 1 . . . A 8 PHE CB . 19986 1 65 . 1 1 8 8 PHE N N 15 129.290 0.068 . 1 . . . A 8 PHE N . 19986 1 66 . 1 1 9 9 ARG H H 1 9.107 0.003 . 1 . . . A 9 ARG H . 19986 1 67 . 1 1 9 9 ARG HA H 1 4.219 0.004 . 1 . . . A 9 ARG HA . 19986 1 68 . 1 1 9 9 ARG HB2 H 1 1.970 0.003 . 2 . . . A 9 ARG HB2 . 19986 1 69 . 1 1 9 9 ARG HB3 H 1 1.874 0.003 . 2 . . . A 9 ARG HB3 . 19986 1 70 . 1 1 9 9 ARG HG2 H 1 1.422 0.005 . 2 . . . A 9 ARG HG2 . 19986 1 71 . 1 1 9 9 ARG HG3 H 1 1.366 0.017 . 2 . . . A 9 ARG HG3 . 19986 1 72 . 1 1 9 9 ARG HD2 H 1 3.183 0.004 . 2 . . . A 9 ARG HD2 . 19986 1 73 . 1 1 9 9 ARG HD3 H 1 3.182 0.004 . 2 . . . A 9 ARG HD3 . 19986 1 74 . 1 1 9 9 ARG HE H 1 7.127 0.002 . 1 . . . A 9 ARG HE . 19986 1 75 . 1 1 9 9 ARG CA C 13 58.926 0.313 . 1 . . . A 9 ARG CA . 19986 1 76 . 1 1 9 9 ARG CB C 13 30.936 0.009 . 1 . . . A 9 ARG CB . 19986 1 77 . 1 1 9 9 ARG N N 15 124.302 0.068 . 1 . . . A 9 ARG N . 19986 1 78 . 1 1 10 10 CYS H H 1 8.504 0.004 . 1 . . . A 10 CYS H . 19986 1 79 . 1 1 10 10 CYS HA H 1 5.021 0.002 . 1 . . . A 10 CYS HA . 19986 1 80 . 1 1 10 10 CYS HB2 H 1 3.254 0.002 . 2 . . . A 10 CYS HB2 . 19986 1 81 . 1 1 10 10 CYS HB3 H 1 2.585 0.001 . 2 . . . A 10 CYS HB3 . 19986 1 82 . 1 1 10 10 CYS CA C 13 58.434 0.313 . 1 . . . A 10 CYS CA . 19986 1 83 . 1 1 10 10 CYS CB C 13 32.591 0.004 . 1 . . . A 10 CYS CB . 19986 1 84 . 1 1 10 10 CYS N N 15 117.243 0.068 . 1 . . . A 10 CYS N . 19986 1 85 . 1 1 11 11 GLY H H 1 8.205 0.007 . 1 . . . A 11 GLY H . 19986 1 86 . 1 1 11 11 GLY HA2 H 1 3.852 0.003 . 2 . . . A 11 GLY HA2 . 19986 1 87 . 1 1 11 11 GLY HA3 H 1 4.204 0.002 . 2 . . . A 11 GLY HA3 . 19986 1 88 . 1 1 11 11 GLY CA C 13 45.885 0.313 . 1 . . . A 11 GLY CA . 19986 1 89 . 1 1 11 11 GLY N N 15 115.166 0.068 . 1 . . . A 11 GLY N . 19986 1 90 . 1 1 12 12 GLY H H 1 9.198 0.003 . 1 . . . A 12 GLY H . 19986 1 91 . 1 1 12 12 GLY HA2 H 1 3.684 0.001 . 2 . . . A 12 GLY HA2 . 19986 1 92 . 1 1 12 12 GLY HA3 H 1 4.193 0.004 . 2 . . . A 12 GLY HA3 . 19986 1 93 . 1 1 12 12 GLY CA C 13 43.567 0.016 . 1 . . . A 12 GLY CA . 19986 1 94 . 1 1 12 12 GLY N N 15 113.681 0.068 . 1 . . . A 12 GLY N . 19986 1 95 . 1 1 13 13 MET H H 1 8.318 0.003 . 1 . . . A 13 MET H . 19986 1 96 . 1 1 13 13 MET HA H 1 4.345 0.001 . 1 . . . A 13 MET HA . 19986 1 97 . 1 1 13 13 MET HB2 H 1 2.028 0.003 . 2 . . . A 13 MET HB2 . 19986 1 98 . 1 1 13 13 MET HB3 H 1 1.899 0.003 . 2 . . . A 13 MET HB3 . 19986 1 99 . 1 1 13 13 MET HG2 H 1 2.513 0.009 . 2 . . . A 13 MET HG2 . 19986 1 100 . 1 1 13 13 MET HG3 H 1 2.542 0.012 . 2 . . . A 13 MET HG3 . 19986 1 101 . 1 1 13 13 MET CA C 13 55.851 0.313 . 1 . . . A 13 MET CA . 19986 1 102 . 1 1 13 13 MET CB C 13 34.580 0.007 . 1 . . . A 13 MET CB . 19986 1 103 . 1 1 13 13 MET N N 15 117.847 0.068 . 1 . . . A 13 MET N . 19986 1 104 . 1 1 14 14 GLY H H 1 8.601 0.002 . 1 . . . A 14 GLY H . 19986 1 105 . 1 1 14 14 GLY HA2 H 1 3.690 0.002 . 2 . . . A 14 GLY HA2 . 19986 1 106 . 1 1 14 14 GLY HA3 H 1 4.208 0.002 . 2 . . . A 14 GLY HA3 . 19986 1 107 . 1 1 14 14 GLY CA C 13 45.798 0.010 . 1 . . . A 14 GLY CA . 19986 1 108 . 1 1 14 14 GLY N N 15 108.829 0.068 . 1 . . . A 14 GLY N . 19986 1 109 . 1 1 15 15 HIS H H 1 7.052 0.001 . 1 . . . A 15 HIS H . 19986 1 110 . 1 1 15 15 HIS HA H 1 4.609 0.002 . 1 . . . A 15 HIS HA . 19986 1 111 . 1 1 15 15 HIS HB2 H 1 3.116 0.003 . 2 . . . A 15 HIS HB2 . 19986 1 112 . 1 1 15 15 HIS HB3 H 1 3.116 0.003 . 2 . . . A 15 HIS HB3 . 19986 1 113 . 1 1 15 15 HIS HD1 H 1 12.095 0.004 . 1 . . . A 15 HIS HD1 . 19986 1 114 . 1 1 15 15 HIS HD2 H 1 6.902 0.001 . 1 . . . A 15 HIS HD2 . 19986 1 115 . 1 1 15 15 HIS HE1 H 1 7.616 0.001 . 1 . . . A 15 HIS HE1 . 19986 1 116 . 1 1 15 15 HIS CB C 13 30.190 0.313 . 1 . . . A 15 HIS CB . 19986 1 117 . 1 1 15 15 HIS N N 15 113.829 0.068 . 1 . . . A 15 HIS N . 19986 1 118 . 1 1 16 16 TRP H H 1 8.249 0.002 . 1 . . . A 16 TRP H . 19986 1 119 . 1 1 16 16 TRP HA H 1 5.017 0.002 . 1 . . . A 16 TRP HA . 19986 1 120 . 1 1 16 16 TRP HB2 H 1 3.136 0.002 . 2 . . . A 16 TRP HB2 . 19986 1 121 . 1 1 16 16 TRP HB3 H 1 3.544 0.002 . 2 . . . A 16 TRP HB3 . 19986 1 122 . 1 1 16 16 TRP HD1 H 1 7.280 0.001 . 1 . . . A 16 TRP HD1 . 19986 1 123 . 1 1 16 16 TRP HE1 H 1 10.188 0.002 . 1 . . . A 16 TRP HE1 . 19986 1 124 . 1 1 16 16 TRP HE3 H 1 7.667 0.003 . 1 . . . A 16 TRP HE3 . 19986 1 125 . 1 1 16 16 TRP HZ2 H 1 7.495 0.002 . 1 . . . A 16 TRP HZ2 . 19986 1 126 . 1 1 16 16 TRP HZ3 H 1 7.253 0.005 . 1 . . . A 16 TRP HZ3 . 19986 1 127 . 1 1 16 16 TRP HH2 H 1 7.180 0.004 . 1 . . . A 16 TRP HH2 . 19986 1 128 . 1 1 16 16 TRP CA C 13 58.405 0.313 . 1 . . . A 16 TRP CA . 19986 1 129 . 1 1 16 16 TRP CB C 13 31.082 0.013 . 1 . . . A 16 TRP CB . 19986 1 130 . 1 1 16 16 TRP N N 15 118.974 0.068 . 1 . . . A 16 TRP N . 19986 1 131 . 1 1 17 17 ALA H H 1 9.004 0.001 . 1 . . . A 17 ALA H . 19986 1 132 . 1 1 17 17 ALA HA H 1 4.909 0.002 . 1 . . . A 17 ALA HA . 19986 1 133 . 1 1 17 17 ALA HB1 H 1 1.420 0.002 . 1 . . . A 17 ALA HB1 . 19986 1 134 . 1 1 17 17 ALA HB2 H 1 1.420 0.002 . 1 . . . A 17 ALA HB2 . 19986 1 135 . 1 1 17 17 ALA HB3 H 1 1.420 0.002 . 1 . . . A 17 ALA HB3 . 19986 1 136 . 1 1 17 17 ALA CB C 13 19.408 0.313 . 1 . . . A 17 ALA CB . 19986 1 137 . 1 1 17 17 ALA N N 15 125.898 0.068 . 1 . . . A 17 ALA N . 19986 1 138 . 1 1 18 18 SER H H 1 8.049 0.009 . 1 . . . A 18 SER H . 19986 1 139 . 1 1 18 18 SER HA H 1 4.449 0.003 . 1 . . . A 18 SER HA . 19986 1 140 . 1 1 18 18 SER HB2 H 1 3.811 0.004 . 1 . . . A 18 SER HB2 . 19986 1 141 . 1 1 18 18 SER HB3 H 1 3.811 0.004 . 1 . . . A 18 SER HB3 . 19986 1 142 . 1 1 18 18 SER CA C 13 58.277 0.313 . 1 . . . A 18 SER CA . 19986 1 143 . 1 1 18 18 SER CB C 13 64.054 0.313 . 1 . . . A 18 SER CB . 19986 1 144 . 1 1 18 18 SER N N 15 116.139 0.068 . 1 . . . A 18 SER N . 19986 1 145 . 1 1 19 19 GLN H H 1 8.046 0.004 . 1 . . . A 19 GLN H . 19986 1 146 . 1 1 19 19 GLN HA H 1 4.544 0.003 . 1 . . . A 19 GLN HA . 19986 1 147 . 1 1 19 19 GLN HB2 H 1 2.025 0.003 . 2 . . . A 19 GLN HB2 . 19986 1 148 . 1 1 19 19 GLN HB3 H 1 2.025 0.003 . 2 . . . A 19 GLN HB3 . 19986 1 149 . 1 1 19 19 GLN HG2 H 1 2.341 0.009 . 2 . . . A 19 GLN HG2 . 19986 1 150 . 1 1 19 19 GLN HG3 H 1 2.341 0.009 . 2 . . . A 19 GLN HG3 . 19986 1 151 . 1 1 19 19 GLN HE21 H 1 7.530 0.001 . 1 . . . A 19 GLN HE21 . 19986 1 152 . 1 1 19 19 GLN HE22 H 1 6.758 0.001 . 1 . . . A 19 GLN HE22 . 19986 1 153 . 1 1 19 19 GLN CA C 13 54.309 0.313 . 1 . . . A 19 GLN CA . 19986 1 154 . 1 1 19 19 GLN CB C 13 27.411 0.313 . 1 . . . A 19 GLN CB . 19986 1 155 . 1 1 19 19 GLN N N 15 121.007 0.068 . 1 . . . A 19 GLN N . 19986 1 156 . 1 1 20 20 CYS H H 1 7.476 0.001 . 1 . . . A 20 CYS H . 19986 1 157 . 1 1 20 20 CYS HA H 1 4.087 0.003 . 1 . . . A 20 CYS HA . 19986 1 158 . 1 1 20 20 CYS HB2 H 1 2.815 0.008 . 2 . . . A 20 CYS HB2 . 19986 1 159 . 1 1 20 20 CYS HB3 H 1 3.203 0.003 . 2 . . . A 20 CYS HB3 . 19986 1 160 . 1 1 20 20 CYS CA C 13 58.721 0.313 . 1 . . . A 20 CYS CA . 19986 1 161 . 1 1 20 20 CYS CB C 13 30.379 0.047 . 1 . . . A 20 CYS CB . 19986 1 162 . 1 1 20 20 CYS N N 15 125.766 0.068 . 1 . . . A 20 CYS N . 19986 1 163 . 1 1 21 21 PRO HA H 1 4.442 0.004 . 1 . . . A 21 PRO HA . 19986 1 164 . 1 1 21 21 PRO HB2 H 1 1.960 0.003 . 2 . . . A 21 PRO HB2 . 19986 1 165 . 1 1 21 21 PRO HB3 H 1 2.156 0.004 . 2 . . . A 21 PRO HB3 . 19986 1 166 . 1 1 21 21 PRO HG2 H 1 1.796 0.004 . 2 . . . A 21 PRO HG2 . 19986 1 167 . 1 1 21 21 PRO HG3 H 1 1.864 0.005 . 2 . . . A 21 PRO HG3 . 19986 1 168 . 1 1 21 21 PRO HD2 H 1 3.125 0.004 . 2 . . . A 21 PRO HD2 . 19986 1 169 . 1 1 21 21 PRO HD3 H 1 3.448 0.001 . 2 . . . A 21 PRO HD3 . 19986 1 170 . 1 1 21 21 PRO CA C 13 63.773 0.313 . 1 . . . A 21 PRO CA . 19986 1 171 . 1 1 21 21 PRO CB C 13 32.158 0.011 . 1 . . . A 21 PRO CB . 19986 1 172 . 1 1 22 22 GLY H H 1 8.178 0.002 . 1 . . . A 22 GLY H . 19986 1 173 . 1 1 22 22 GLY HA2 H 1 4.025 0.005 . 2 . . . A 22 GLY HA2 . 19986 1 174 . 1 1 22 22 GLY HA3 H 1 3.963 0.002 . 2 . . . A 22 GLY HA3 . 19986 1 175 . 1 1 22 22 GLY CA C 13 45.260 0.024 . 1 . . . A 22 GLY CA . 19986 1 176 . 1 1 22 22 GLY N N 15 111.939 0.068 . 1 . . . A 22 GLY N . 19986 1 177 . 1 1 23 23 SER H H 1 8.747 0.002 . 1 . . . A 23 SER H . 19986 1 178 . 1 1 23 23 SER HA H 1 3.967 0.004 . 1 . . . A 23 SER HA . 19986 1 179 . 1 1 23 23 SER HB2 H 1 3.866 0.004 . 2 . . . A 23 SER HB2 . 19986 1 180 . 1 1 23 23 SER HB3 H 1 3.866 0.004 . 2 . . . A 23 SER HB3 . 19986 1 181 . 1 1 23 23 SER CA C 13 62.688 0.313 . 1 . . . A 23 SER CA . 19986 1 182 . 1 1 23 23 SER CB C 13 63.710 0.313 . 1 . . . A 23 SER CB . 19986 1 183 . 1 1 23 23 SER N N 15 111.818 0.068 . 1 . . . A 23 SER N . 19986 1 184 . 1 1 24 24 VAL H H 1 8.089 0.003 . 1 . . . A 24 VAL H . 19986 1 185 . 1 1 24 24 VAL HA H 1 4.456 0.005 . 1 . . . A 24 VAL HA . 19986 1 186 . 1 1 24 24 VAL HB H 1 2.111 0.004 . 1 . . . A 24 VAL HB . 19986 1 187 . 1 1 24 24 VAL HG11 H 1 0.925 0.015 . 2 . . . A 24 VAL HG11 . 19986 1 188 . 1 1 24 24 VAL HG12 H 1 0.925 0.015 . 2 . . . A 24 VAL HG12 . 19986 1 189 . 1 1 24 24 VAL HG13 H 1 0.925 0.015 . 2 . . . A 24 VAL HG13 . 19986 1 190 . 1 1 24 24 VAL HG21 H 1 0.967 0.005 . 2 . . . A 24 VAL HG21 . 19986 1 191 . 1 1 24 24 VAL HG22 H 1 0.967 0.005 . 2 . . . A 24 VAL HG22 . 19986 1 192 . 1 1 24 24 VAL HG23 H 1 0.967 0.005 . 2 . . . A 24 VAL HG23 . 19986 1 193 . 1 1 24 24 VAL CA C 13 60.035 0.313 . 1 . . . A 24 VAL CA . 19986 1 194 . 1 1 24 24 VAL CB C 13 32.627 0.313 . 1 . . . A 24 VAL CB . 19986 1 195 . 1 1 24 24 VAL N N 15 123.284 0.068 . 1 . . . A 24 VAL N . 19986 1 196 . 1 1 25 25 PRO HA H 1 4.355 0.004 . 1 . . . A 25 PRO HA . 19986 1 197 . 1 1 25 25 PRO HB2 H 1 2.301 0.004 . 2 . . . A 25 PRO HB2 . 19986 1 198 . 1 1 25 25 PRO HB3 H 1 1.928 0.002 . 2 . . . A 25 PRO HB3 . 19986 1 199 . 1 1 25 25 PRO HG2 H 1 2.052 0.005 . 2 . . . A 25 PRO HG2 . 19986 1 200 . 1 1 25 25 PRO HG3 H 1 1.977 0.005 . 2 . . . A 25 PRO HG3 . 19986 1 201 . 1 1 25 25 PRO HD2 H 1 3.866 0.009 . 2 . . . A 25 PRO HD2 . 19986 1 202 . 1 1 25 25 PRO HD3 H 1 3.689 0.004 . 2 . . . A 25 PRO HD3 . 19986 1 203 . 1 1 25 25 PRO CA C 13 63.298 0.313 . 1 . . . A 25 PRO CA . 19986 1 204 . 1 1 25 25 PRO CB C 13 32.360 0.008 . 1 . . . A 25 PRO CB . 19986 1 stop_ save_