data_52862 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52862 _Entry.Title ; AflR-DBD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-01-15 _Entry.Accession_date 2025-01-15 _Entry.Last_release_date 2025-01-15 _Entry.Original_release_date 2025-01-15 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'AflR 15-79' _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 Shaowen Wu . . . . 52862 2 Shijuan Yan . . . . 52862 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52862 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 176 52862 '15N chemical shifts' 60 52862 '1H chemical shifts' 61 52862 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 . . 2025-07-16 . original BMRB . 52862 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52862 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conformational Plasticity of Disordered Regions Enables Sequence-Diverse DNA Recognition by Transcription Factor AflR ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shaowen Wu . . . . 52862 1 2 Shijuan Yan . . . . 52862 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52862 _Assembly.ID 1 _Assembly.Name AflR-DBD _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _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 AflR-DBD 1 $entity_1 . . yes native yes no . . . 52862 1 2 'Zn ion, 1' 2 $entity_ZN . . no native yes no . . . 52862 1 3 'Zn ion, 2' 2 $entity_ZN . . no native yes no . . . 52862 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52862 _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 ; RSSQTRRARKLRDSCTSCAS SKVRCTKEKPACARCIERGL ACQYMVSKRMGRNPRAPSPL DSTRR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 65 _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_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 15 ARG . 52862 1 2 16 SER . 52862 1 3 17 SER . 52862 1 4 18 GLN . 52862 1 5 19 THR . 52862 1 6 20 ARG . 52862 1 7 21 ARG . 52862 1 8 22 ALA . 52862 1 9 23 ARG . 52862 1 10 24 LYS . 52862 1 11 25 LEU . 52862 1 12 26 ARG . 52862 1 13 27 ASP . 52862 1 14 28 SER . 52862 1 15 29 CYS . 52862 1 16 30 THR . 52862 1 17 31 SER . 52862 1 18 32 CYS . 52862 1 19 33 ALA . 52862 1 20 34 SER . 52862 1 21 35 SER . 52862 1 22 36 LYS . 52862 1 23 37 VAL . 52862 1 24 38 ARG . 52862 1 25 39 CYS . 52862 1 26 40 THR . 52862 1 27 41 LYS . 52862 1 28 42 GLU . 52862 1 29 43 LYS . 52862 1 30 44 PRO . 52862 1 31 45 ALA . 52862 1 32 46 CYS . 52862 1 33 47 ALA . 52862 1 34 48 ARG . 52862 1 35 49 CYS . 52862 1 36 50 ILE . 52862 1 37 51 GLU . 52862 1 38 52 ARG . 52862 1 39 53 GLY . 52862 1 40 54 LEU . 52862 1 41 55 ALA . 52862 1 42 56 CYS . 52862 1 43 57 GLN . 52862 1 44 58 TYR . 52862 1 45 59 MET . 52862 1 46 60 VAL . 52862 1 47 61 SER . 52862 1 48 62 LYS . 52862 1 49 63 ARG . 52862 1 50 64 MET . 52862 1 51 65 GLY . 52862 1 52 66 ARG . 52862 1 53 67 ASN . 52862 1 54 68 PRO . 52862 1 55 69 ARG . 52862 1 56 70 ALA . 52862 1 57 71 PRO . 52862 1 58 72 SER . 52862 1 59 73 PRO . 52862 1 60 74 LEU . 52862 1 61 75 ASP . 52862 1 62 76 SER . 52862 1 63 77 THR . 52862 1 64 78 ARG . 52862 1 65 79 ARG . 52862 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 . ARG 1 1 52862 1 . SER 2 2 52862 1 . SER 3 3 52862 1 . GLN 4 4 52862 1 . THR 5 5 52862 1 . ARG 6 6 52862 1 . ARG 7 7 52862 1 . ALA 8 8 52862 1 . ARG 9 9 52862 1 . LYS 10 10 52862 1 . LEU 11 11 52862 1 . ARG 12 12 52862 1 . ASP 13 13 52862 1 . SER 14 14 52862 1 . CYS 15 15 52862 1 . THR 16 16 52862 1 . SER 17 17 52862 1 . CYS 18 18 52862 1 . ALA 19 19 52862 1 . SER 20 20 52862 1 . SER 21 21 52862 1 . LYS 22 22 52862 1 . VAL 23 23 52862 1 . ARG 24 24 52862 1 . CYS 25 25 52862 1 . THR 26 26 52862 1 . LYS 27 27 52862 1 . GLU 28 28 52862 1 . LYS 29 29 52862 1 . PRO 30 30 52862 1 . ALA 31 31 52862 1 . CYS 32 32 52862 1 . ALA 33 33 52862 1 . ARG 34 34 52862 1 . CYS 35 35 52862 1 . ILE 36 36 52862 1 . GLU 37 37 52862 1 . ARG 38 38 52862 1 . GLY 39 39 52862 1 . LEU 40 40 52862 1 . ALA 41 41 52862 1 . CYS 42 42 52862 1 . GLN 43 43 52862 1 . TYR 44 44 52862 1 . MET 45 45 52862 1 . VAL 46 46 52862 1 . SER 47 47 52862 1 . LYS 48 48 52862 1 . ARG 49 49 52862 1 . MET 50 50 52862 1 . GLY 51 51 52862 1 . ARG 52 52 52862 1 . ASN 53 53 52862 1 . PRO 54 54 52862 1 . ARG 55 55 52862 1 . ALA 56 56 52862 1 . PRO 57 57 52862 1 . SER 58 58 52862 1 . PRO 59 59 52862 1 . LEU 60 60 52862 1 . ASP 61 61 52862 1 . SER 62 62 52862 1 . THR 63 63 52862 1 . ARG 64 64 52862 1 . ARG 65 65 52862 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 52862 _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 52862 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 52862 2 ZN 'Three letter code' 52862 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 52862 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 52862 _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 . 5059 organism . 'Aspergillus flavus' 'Aspergillus flavus' . . Eukaryota Fungi Aspergillus flavus . . . . . . . . . . . . . 52862 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 52862 _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 . . PET.M.3C . . . 52862 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 52862 _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 52862 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 52862 ZN [Zn++] SMILES CACTVS 3.341 52862 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 52862 ZN [Zn+2] SMILES ACDLabs 10.04 52862 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 52862 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52862 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 52862 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52862 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 . 52862 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52862 _Sample.ID 1 _Sample.Name '13C 15N sample' _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 AflR-DBD '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 52862 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 52862 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'backbone NMR experiment conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 52862 1 pH 6.8 . pH 52862 1 pressure 1 . atm 52862 1 temperature 278 . K 52862 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52862 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52862 1 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 52862 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVIII 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 52862 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52862 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52862 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52862 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52862 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52862 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52862 _Computing_platform.ID 1 _Computing_platform.Name NMRtist _Computing_platform.Reference_ID . _Computing_platform.Site https://nmrtist.org/ _Computing_platform.Site_reference_ID . _Computing_platform.Details . 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 52862 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'DSS chemical 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 internal indirect 0.25144953 . . . . . 52862 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52862 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132912 . . . . . 52862 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 52862 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H, 13C, and 15N backbone chemical shift assignments' _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' . . . 52862 1 2 '3D CBCA(CO)NH' . . . 52862 1 3 '3D HNCACB' . . . 52862 1 4 '3D HN(CA)CO' . . . 52862 1 5 '3D HNCO' . . . 52862 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 1 $software_1 . . 52862 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 1 1 ARG H H 1 8.655 0.003 . . . . . . . 15 R H . 52862 1 2 . 1 . 1 1 1 ARG C C 13 177.043 0.039 . . . . . . . 15 R C . 52862 1 3 . 1 . 1 1 1 ARG CA C 13 56.607 0.022 . . . . . . . 15 R CA . 52862 1 4 . 1 . 1 1 1 ARG CB C 13 30.420 0.035 . . . . . . . 15 R CB . 52862 1 5 . 1 . 1 1 1 ARG N N 15 123.234 0.010 . . . . . . . 15 R N . 52862 1 6 . 1 . 1 2 2 SER H H 1 8.514 0.001 . . . . . . . 16 S H . 52862 1 7 . 1 . 1 2 2 SER C C 13 175.247 0.008 . . . . . . . 16 S C . 52862 1 8 . 1 . 1 2 2 SER CA C 13 58.820 0.130 . . . . . . . 16 S CA . 52862 1 9 . 1 . 1 2 2 SER CB C 13 63.572 0.103 . . . . . . . 16 S CB . 52862 1 10 . 1 . 1 2 2 SER N N 15 116.786 0.022 . . . . . . . 16 S N . 52862 1 11 . 1 . 1 3 3 SER H H 1 8.495 0.001 . . . . . . . 17 S H . 52862 1 12 . 1 . 1 3 3 SER C C 13 175.266 0.017 . . . . . . . 17 S C . 52862 1 13 . 1 . 1 3 3 SER CA C 13 59.138 0.060 . . . . . . . 17 S CA . 52862 1 14 . 1 . 1 3 3 SER CB C 13 63.408 0.036 . . . . . . . 17 S CB . 52862 1 15 . 1 . 1 3 3 SER N N 15 118.311 0.028 . . . . . . . 17 S N . 52862 1 16 . 1 . 1 4 4 GLN H H 1 8.488 0.004 . . . . . . . 18 Q H . 52862 1 17 . 1 . 1 4 4 GLN C C 13 174.310 0.045 . . . . . . . 18 Q C . 52862 1 18 . 1 . 1 4 4 GLN CA C 13 56.551 0.092 . . . . . . . 18 Q CA . 52862 1 19 . 1 . 1 4 4 GLN CB C 13 29.189 0.056 . . . . . . . 18 Q CB . 52862 1 20 . 1 . 1 4 4 GLN N N 15 122.232 0.030 . . . . . . . 18 Q N . 52862 1 21 . 1 . 1 5 5 THR H H 1 8.234 0.004 . . . . . . . 19 T H . 52862 1 22 . 1 . 1 5 5 THR C C 13 175.071 0.036 . . . . . . . 19 T C . 52862 1 23 . 1 . 1 5 5 THR CA C 13 62.894 0.072 . . . . . . . 19 T CA . 52862 1 24 . 1 . 1 5 5 THR CB C 13 69.391 0.061 . . . . . . . 19 T CB . 52862 1 25 . 1 . 1 5 5 THR N N 15 115.848 0.097 . . . . . . . 19 T N . 52862 1 26 . 1 . 1 6 6 ARG H H 1 8.399 0.009 . . . . . . . 20 R H . 52862 1 27 . 1 . 1 6 6 ARG C C 13 176.921 0.018 . . . . . . . 20 R C . 52862 1 28 . 1 . 1 6 6 ARG CA C 13 56.932 0.077 . . . . . . . 20 R CA . 52862 1 29 . 1 . 1 6 6 ARG CB C 13 30.043 0.012 . . . . . . . 20 R CB . 52862 1 30 . 1 . 1 6 6 ARG N N 15 123.786 0.030 . . . . . . . 20 R N . 52862 1 31 . 1 . 1 7 7 ARG H H 1 8.307 0.006 . . . . . . . 21 R H . 52862 1 32 . 1 . 1 7 7 ARG C C 13 176.776 0.109 . . . . . . . 21 R C . 52862 1 33 . 1 . 1 7 7 ARG CB C 13 30.569 0.104 . . . . . . . 21 R CB . 52862 1 34 . 1 . 1 8 8 ALA H H 1 8.354 0.007 . . . . . . . 22 A H . 52862 1 35 . 1 . 1 8 8 ALA C C 13 178.366 0.012 . . . . . . . 22 A C . 52862 1 36 . 1 . 1 8 8 ALA CA C 13 53.023 0.064 . . . . . . . 22 A CA . 52862 1 37 . 1 . 1 8 8 ALA CB C 13 18.888 0.078 . . . . . . . 22 A CB . 52862 1 38 . 1 . 1 8 8 ALA N N 15 124.616 0.046 . . . . . . . 22 A N . 52862 1 39 . 1 . 1 9 9 ARG H H 1 8.362 0.005 . . . . . . . 23 R H . 52862 1 40 . 1 . 1 9 9 ARG C C 13 176.449 0.043 . . . . . . . 23 R C . 52862 1 41 . 1 . 1 9 9 ARG CA C 13 56.651 0.041 . . . . . . . 23 R CA . 52862 1 42 . 1 . 1 9 9 ARG CB C 13 29.919 0.006 . . . . . . . 23 R CB . 52862 1 43 . 1 . 1 9 9 ARG N N 15 120.718 0.031 . . . . . . . 23 R N . 52862 1 44 . 1 . 1 10 10 LYS H H 1 8.212 0.003 . . . . . . . 24 K H . 52862 1 45 . 1 . 1 10 10 LYS C C 13 175.993 0.030 . . . . . . . 24 K C . 52862 1 46 . 1 . 1 10 10 LYS CA C 13 62.233 0.046 . . . . . . . 24 K CA . 52862 1 47 . 1 . 1 10 10 LYS CB C 13 32.272 0.063 . . . . . . . 24 K CB . 52862 1 48 . 1 . 1 10 10 LYS N N 15 121.961 0.028 . . . . . . . 24 K N . 52862 1 49 . 1 . 1 11 11 LEU H H 1 8.298 0.004 . . . . . . . 25 L H . 52862 1 50 . 1 . 1 11 11 LEU C C 13 176.869 0.027 . . . . . . . 25 L C . 52862 1 51 . 1 . 1 11 11 LEU CA C 13 54.941 0.014 . . . . . . . 25 L CA . 52862 1 52 . 1 . 1 11 11 LEU CB C 13 42.231 0.039 . . . . . . . 25 L CB . 52862 1 53 . 1 . 1 11 11 LEU N N 15 125.798 0.016 . . . . . . . 25 L N . 52862 1 54 . 1 . 1 12 12 ARG H H 1 8.359 0.004 . . . . . . . 26 R H . 52862 1 55 . 1 . 1 12 12 ARG C C 13 176.188 0.037 . . . . . . . 26 R C . 52862 1 56 . 1 . 1 12 12 ARG CA C 13 56.520 0.038 . . . . . . . 26 R CA . 52862 1 57 . 1 . 1 12 12 ARG CB C 13 30.654 0.091 . . . . . . . 26 R CB . 52862 1 58 . 1 . 1 12 12 ARG N N 15 121.657 0.055 . . . . . . . 26 R N . 52862 1 59 . 1 . 1 13 13 ASP H H 1 8.442 0.009 . . . . . . . 27 D H . 52862 1 60 . 1 . 1 13 13 ASP C C 13 175.646 0.029 . . . . . . . 27 D C . 52862 1 61 . 1 . 1 13 13 ASP CA C 13 54.236 0.075 . . . . . . . 27 D CA . 52862 1 62 . 1 . 1 13 13 ASP CB C 13 41.248 0.059 . . . . . . . 27 D CB . 52862 1 63 . 1 . 1 13 13 ASP N N 15 120.046 0.061 . . . . . . . 27 D N . 52862 1 64 . 1 . 1 14 14 SER H H 1 7.935 0.003 . . . . . . . 28 S H . 52862 1 65 . 1 . 1 14 14 SER C C 13 174.365 0.004 . . . . . . . 28 S C . 52862 1 66 . 1 . 1 14 14 SER CA C 13 57.949 0.008 . . . . . . . 28 S CA . 52862 1 67 . 1 . 1 14 14 SER CB C 13 64.596 0.026 . . . . . . . 28 S CB . 52862 1 68 . 1 . 1 14 14 SER N N 15 112.711 0.017 . . . . . . . 28 S N . 52862 1 69 . 1 . 1 15 15 CYS H H 1 9.067 0.007 . . . . . . . 29 C H . 52862 1 70 . 1 . 1 15 15 CYS C C 13 176.221 0.006 . . . . . . . 29 C C . 52862 1 71 . 1 . 1 15 15 CYS CA C 13 57.733 0.016 . . . . . . . 29 C CA . 52862 1 72 . 1 . 1 15 15 CYS CB C 13 31.966 0.031 . . . . . . . 29 C CB . 52862 1 73 . 1 . 1 15 15 CYS N N 15 127.674 0.070 . . . . . . . 29 C N . 52862 1 74 . 1 . 1 16 16 THR H H 1 8.904 0.003 . . . . . . . 30 T H . 52862 1 75 . 1 . 1 16 16 THR C C 13 177.409 0.018 . . . . . . . 30 T C . 52862 1 76 . 1 . 1 16 16 THR CA C 13 65.517 0.078 . . . . . . . 30 T CA . 52862 1 77 . 1 . 1 16 16 THR CB C 13 68.387 0.042 . . . . . . . 30 T CB . 52862 1 78 . 1 . 1 16 16 THR N N 15 113.678 0.060 . . . . . . . 30 T N . 52862 1 79 . 1 . 1 17 17 SER H H 1 8.594 0.004 . . . . . . . 31 S H . 52862 1 80 . 1 . 1 17 17 SER CA C 13 61.936 0.058 . . . . . . . 31 S CA . 52862 1 81 . 1 . 1 17 17 SER CB C 13 63.419 0.095 . . . . . . . 31 S CB . 52862 1 82 . 1 . 1 17 17 SER N N 15 121.675 0.013 . . . . . . . 31 S N . 52862 1 83 . 1 . 1 18 18 CYS H H 1 8.194 0.004 . . . . . . . 32 C H . 52862 1 84 . 1 . 1 18 18 CYS C C 13 177.067 0.007 . . . . . . . 32 C C . 52862 1 85 . 1 . 1 18 18 CYS CA C 13 64.849 0.030 . . . . . . . 32 C CA . 52862 1 86 . 1 . 1 18 18 CYS CB C 13 28.807 0.106 . . . . . . . 32 C CB . 52862 1 87 . 1 . 1 18 18 CYS N N 15 125.009 0.076 . . . . . . . 32 C N . 52862 1 88 . 1 . 1 19 19 ALA H H 1 7.864 0.005 . . . . . . . 33 A H . 52862 1 89 . 1 . 1 19 19 ALA C C 13 182.073 0.036 . . . . . . . 33 A C . 52862 1 90 . 1 . 1 19 19 ALA CA C 13 55.172 0.144 . . . . . . . 33 A CA . 52862 1 91 . 1 . 1 19 19 ALA CB C 13 18.221 0.121 . . . . . . . 33 A CB . 52862 1 92 . 1 . 1 19 19 ALA N N 15 120.227 0.057 . . . . . . . 33 A N . 52862 1 93 . 1 . 1 20 20 SER H H 1 8.372 0.005 . . . . . . . 34 S H . 52862 1 94 . 1 . 1 20 20 SER C C 13 176.235 0.011 . . . . . . . 34 S C . 52862 1 95 . 1 . 1 20 20 SER CA C 13 61.368 0.139 . . . . . . . 34 S CA . 52862 1 96 . 1 . 1 20 20 SER CB C 13 62.686 0.105 . . . . . . . 34 S CB . 52862 1 97 . 1 . 1 20 20 SER N N 15 114.484 0.083 . . . . . . . 34 S N . 52862 1 98 . 1 . 1 21 21 SER H H 1 7.504 0.011 . . . . . . . 35 S H . 52862 1 99 . 1 . 1 21 21 SER C C 13 171.949 0.007 . . . . . . . 35 S C . 52862 1 100 . 1 . 1 21 21 SER CA C 13 59.812 0.055 . . . . . . . 35 S CA . 52862 1 101 . 1 . 1 21 21 SER CB C 13 63.722 0.065 . . . . . . . 35 S CB . 52862 1 102 . 1 . 1 21 21 SER N N 15 115.884 0.123 . . . . . . . 35 S N . 52862 1 103 . 1 . 1 22 22 LYS H H 1 7.818 0.007 . . . . . . . 36 K H . 52862 1 104 . 1 . 1 22 22 LYS C C 13 175.424 0.005 . . . . . . . 36 K C . 52862 1 105 . 1 . 1 22 22 LYS CA C 13 57.139 0.104 . . . . . . . 36 K CA . 52862 1 106 . 1 . 1 22 22 LYS CB C 13 28.752 0.052 . . . . . . . 36 K CB . 52862 1 107 . 1 . 1 22 22 LYS N N 15 117.686 0.105 . . . . . . . 36 K N . 52862 1 108 . 1 . 1 23 23 VAL H H 1 7.814 0.008 . . . . . . . 37 V H . 52862 1 109 . 1 . 1 23 23 VAL C C 13 174.990 0.024 . . . . . . . 37 V C . 52862 1 110 . 1 . 1 23 23 VAL CA C 13 58.242 0.054 . . . . . . . 37 V CA . 52862 1 111 . 1 . 1 23 23 VAL CB C 13 34.741 0.030 . . . . . . . 37 V CB . 52862 1 112 . 1 . 1 23 23 VAL N N 15 113.432 0.095 . . . . . . . 37 V N . 52862 1 113 . 1 . 1 24 24 ARG H H 1 8.510 0.006 . . . . . . . 38 R H . 52862 1 114 . 1 . 1 24 24 ARG C C 13 175.689 0.004 . . . . . . . 38 R C . 52862 1 115 . 1 . 1 24 24 ARG CA C 13 56.638 0.111 . . . . . . . 38 R CA . 52862 1 116 . 1 . 1 24 24 ARG CB C 13 29.821 0.013 . . . . . . . 38 R CB . 52862 1 117 . 1 . 1 24 24 ARG N N 15 123.405 0.085 . . . . . . . 38 R N . 52862 1 118 . 1 . 1 25 25 CYS H H 1 9.055 0.004 . . . . . . . 39 C H . 52862 1 119 . 1 . 1 25 25 CYS CA C 13 60.464 0.105 . . . . . . . 39 C CA . 52862 1 120 . 1 . 1 25 25 CYS CB C 13 30.871 0.083 . . . . . . . 39 C CB . 52862 1 121 . 1 . 1 25 25 CYS N N 15 132.519 0.012 . . . . . . . 39 C N . 52862 1 122 . 1 . 1 26 26 THR H H 1 7.686 0.019 . . . . . . . 40 T H . 52862 1 123 . 1 . 1 26 26 THR CA C 13 64.038 0.093 . . . . . . . 40 T CA . 52862 1 124 . 1 . 1 26 26 THR CB C 13 67.537 0.058 . . . . . . . 40 T CB . 52862 1 125 . 1 . 1 26 26 THR N N 15 118.994 0.038 . . . . . . . 40 T N . 52862 1 126 . 1 . 1 27 27 LYS H H 1 9.305 0.005 . . . . . . . 41 K H . 52862 1 127 . 1 . 1 27 27 LYS C C 13 175.851 0.014 . . . . . . . 41 K C . 52862 1 128 . 1 . 1 27 27 LYS CA C 13 58.219 0.039 . . . . . . . 41 K CA . 52862 1 129 . 1 . 1 27 27 LYS CB C 13 29.337 0.034 . . . . . . . 41 K CB . 52862 1 130 . 1 . 1 27 27 LYS N N 15 117.403 0.050 . . . . . . . 41 K N . 52862 1 131 . 1 . 1 28 28 GLU H H 1 8.642 0.003 . . . . . . . 42 E H . 52862 1 132 . 1 . 1 28 28 GLU C C 13 175.254 0.003 . . . . . . . 42 E C . 52862 1 133 . 1 . 1 28 28 GLU CA C 13 59.382 0.069 . . . . . . . 42 E CA . 52862 1 134 . 1 . 1 28 28 GLU CB C 13 28.662 0.085 . . . . . . . 42 E CB . 52862 1 135 . 1 . 1 28 28 GLU N N 15 119.205 0.050 . . . . . . . 42 E N . 52862 1 136 . 1 . 1 29 29 LYS H H 1 8.440 0.009 . . . . . . . 43 K H . 52862 1 137 . 1 . 1 29 29 LYS CA C 13 51.689 0.018 . . . . . . . 43 K CA . 52862 1 138 . 1 . 1 29 29 LYS CB C 13 32.990 0.180 . . . . . . . 43 K CB . 52862 1 139 . 1 . 1 29 29 LYS N N 15 117.960 0.070 . . . . . . . 43 K N . 52862 1 140 . 1 . 1 30 30 PRO CA C 13 63.988 0.184 . . . . . . . 44 P CA . 52862 1 141 . 1 . 1 30 30 PRO CB C 13 34.346 0.123 . . . . . . . 44 P CB . 52862 1 142 . 1 . 1 31 31 ALA H H 1 7.981 0.007 . . . . . . . 45 A H . 52862 1 143 . 1 . 1 31 31 ALA C C 13 175.787 0.043 . . . . . . . 45 A C . 52862 1 144 . 1 . 1 31 31 ALA CA C 13 50.231 0.087 . . . . . . . 45 A CA . 52862 1 145 . 1 . 1 31 31 ALA CB C 13 23.217 0.039 . . . . . . . 45 A CB . 52862 1 146 . 1 . 1 31 31 ALA N N 15 125.501 0.104 . . . . . . . 45 A N . 52862 1 147 . 1 . 1 32 32 CYS H H 1 10.267 0.004 . . . . . . . 46 C H . 52862 1 148 . 1 . 1 32 32 CYS C C 13 174.678 0.005 . . . . . . . 46 C C . 52862 1 149 . 1 . 1 32 32 CYS CA C 13 57.116 0.065 . . . . . . . 46 C CA . 52862 1 150 . 1 . 1 32 32 CYS CB C 13 31.866 0.024 . . . . . . . 46 C CB . 52862 1 151 . 1 . 1 32 32 CYS N N 15 126.452 0.083 . . . . . . . 46 C N . 52862 1 152 . 1 . 1 33 33 ALA H H 1 7.602 0.004 . . . . . . . 47 A H . 52862 1 153 . 1 . 1 33 33 ALA C C 13 179.721 0.006 . . . . . . . 47 A C . 52862 1 154 . 1 . 1 33 33 ALA CA C 13 55.662 0.122 . . . . . . . 47 A CA . 52862 1 155 . 1 . 1 33 33 ALA CB C 13 18.742 0.112 . . . . . . . 47 A CB . 52862 1 156 . 1 . 1 33 33 ALA N N 15 121.697 0.057 . . . . . . . 47 A N . 52862 1 157 . 1 . 1 34 34 ARG H H 1 8.738 0.018 . . . . . . . 48 R H . 52862 1 158 . 1 . 1 34 34 ARG C C 13 178.102 0.006 . . . . . . . 48 R C . 52862 1 159 . 1 . 1 34 34 ARG CA C 13 59.881 0.008 . . . . . . . 48 R CA . 52862 1 160 . 1 . 1 34 34 ARG CB C 13 29.900 0.130 . . . . . . . 48 R CB . 52862 1 161 . 1 . 1 34 34 ARG N N 15 120.447 0.018 . . . . . . . 48 R N . 52862 1 162 . 1 . 1 35 35 CYS H H 1 7.690 0.009 . . . . . . . 49 C H . 52862 1 163 . 1 . 1 35 35 CYS C C 13 178.493 0.005 . . . . . . . 49 C C . 52862 1 164 . 1 . 1 35 35 CYS CA C 13 65.894 0.043 . . . . . . . 49 C CA . 52862 1 165 . 1 . 1 35 35 CYS CB C 13 28.280 0.098 . . . . . . . 49 C CB . 52862 1 166 . 1 . 1 35 35 CYS N N 15 120.610 0.089 . . . . . . . 49 C N . 52862 1 167 . 1 . 1 36 36 ILE H H 1 7.896 0.009 . . . . . . . 50 I H . 52862 1 168 . 1 . 1 36 36 ILE C C 13 180.028 0.006 . . . . . . . 50 I C . 52862 1 169 . 1 . 1 36 36 ILE CA C 13 64.090 0.128 . . . . . . . 50 I CA . 52862 1 170 . 1 . 1 36 36 ILE CB C 13 37.543 0.111 . . . . . . . 50 I CB . 52862 1 171 . 1 . 1 36 36 ILE N N 15 118.966 0.090 . . . . . . . 50 I N . 52862 1 172 . 1 . 1 37 37 GLU H H 1 8.351 0.014 . . . . . . . 51 E H . 52862 1 173 . 1 . 1 37 37 GLU C C 13 178.542 0.012 . . . . . . . 51 E C . 52862 1 174 . 1 . 1 37 37 GLU CA C 13 59.338 0.123 . . . . . . . 51 E CA . 52862 1 175 . 1 . 1 37 37 GLU CB C 13 29.696 0.098 . . . . . . . 51 E CB . 52862 1 176 . 1 . 1 37 37 GLU N N 15 121.035 0.008 . . . . . . . 51 E N . 52862 1 177 . 1 . 1 38 38 ARG H H 1 8.029 0.020 . . . . . . . 52 R H . 52862 1 178 . 1 . 1 38 38 ARG C C 13 176.010 0.020 . . . . . . . 52 R C . 52862 1 179 . 1 . 1 38 38 ARG CA C 13 55.953 0.123 . . . . . . . 52 R CA . 52862 1 180 . 1 . 1 38 38 ARG CB C 13 30.971 0.094 . . . . . . . 52 R CB . 52862 1 181 . 1 . 1 38 38 ARG N N 15 114.065 0.100 . . . . . . . 52 R N . 52862 1 182 . 1 . 1 39 39 GLY H H 1 7.773 0.005 . . . . . . . 53 G H . 52862 1 183 . 1 . 1 39 39 GLY C C 13 174.769 0.007 . . . . . . . 53 G C . 52862 1 184 . 1 . 1 39 39 GLY CA C 13 46.926 0.100 . . . . . . . 53 G CA . 52862 1 185 . 1 . 1 39 39 GLY N N 15 111.208 0.167 . . . . . . . 53 G N . 52862 1 186 . 1 . 1 40 40 LEU H H 1 8.554 0.003 . . . . . . . 54 L H . 52862 1 187 . 1 . 1 40 40 LEU C C 13 175.970 0.003 . . . . . . . 54 L C . 52862 1 188 . 1 . 1 40 40 LEU CA C 13 52.801 0.058 . . . . . . . 54 L CA . 52862 1 189 . 1 . 1 40 40 LEU CB C 13 44.047 0.038 . . . . . . . 54 L CB . 52862 1 190 . 1 . 1 40 40 LEU N N 15 120.257 0.076 . . . . . . . 54 L N . 52862 1 191 . 1 . 1 41 41 ALA H H 1 8.294 0.007 . . . . . . . 55 A H . 52862 1 192 . 1 . 1 41 41 ALA C C 13 175.715 0.020 . . . . . . . 55 A C . 52862 1 193 . 1 . 1 41 41 ALA CA C 13 51.595 0.113 . . . . . . . 55 A CA . 52862 1 194 . 1 . 1 41 41 ALA CB C 13 17.768 0.041 . . . . . . . 55 A CB . 52862 1 195 . 1 . 1 41 41 ALA N N 15 123.157 0.079 . . . . . . . 55 A N . 52862 1 196 . 1 . 1 42 42 CYS H H 1 8.714 0.005 . . . . . . . 56 C H . 52862 1 197 . 1 . 1 42 42 CYS C C 13 175.179 0.015 . . . . . . . 56 C C . 52862 1 198 . 1 . 1 42 42 CYS CA C 13 61.621 0.091 . . . . . . . 56 C CA . 52862 1 199 . 1 . 1 42 42 CYS CB C 13 30.454 0.173 . . . . . . . 56 C CB . 52862 1 200 . 1 . 1 42 42 CYS N N 15 131.581 0.126 . . . . . . . 56 C N . 52862 1 201 . 1 . 1 43 43 GLN H H 1 9.118 0.004 . . . . . . . 57 Q H . 52862 1 202 . 1 . 1 43 43 GLN C C 13 173.459 0.013 . . . . . . . 57 Q C . 52862 1 203 . 1 . 1 43 43 GLN CA C 13 54.490 0.067 . . . . . . . 57 Q CA . 52862 1 204 . 1 . 1 43 43 GLN CB C 13 31.945 0.097 . . . . . . . 57 Q CB . 52862 1 205 . 1 . 1 43 43 GLN N N 15 131.668 0.122 . . . . . . . 57 Q N . 52862 1 206 . 1 . 1 44 44 TYR H H 1 8.989 0.005 . . . . . . . 58 Y H . 52862 1 207 . 1 . 1 44 44 TYR C C 13 176.166 0.036 . . . . . . . 58 Y C . 52862 1 208 . 1 . 1 44 44 TYR CA C 13 57.729 0.098 . . . . . . . 58 Y CA . 52862 1 209 . 1 . 1 44 44 TYR CB C 13 39.595 0.154 . . . . . . . 58 Y CB . 52862 1 210 . 1 . 1 44 44 TYR N N 15 123.674 0.074 . . . . . . . 58 Y N . 52862 1 211 . 1 . 1 45 45 MET H H 1 9.058 0.005 . . . . . . . 59 M H . 52862 1 212 . 1 . 1 45 45 MET C C 13 176.009 0.068 . . . . . . . 59 M C . 52862 1 213 . 1 . 1 45 45 MET CA C 13 55.052 0.126 . . . . . . . 59 M CA . 52862 1 214 . 1 . 1 45 45 MET CB C 13 33.057 0.090 . . . . . . . 59 M CB . 52862 1 215 . 1 . 1 45 45 MET N N 15 122.063 0.027 . . . . . . . 59 M N . 52862 1 216 . 1 . 1 46 46 VAL H H 1 8.425 0.010 . . . . . . . 60 V H . 52862 1 217 . 1 . 1 46 46 VAL C C 13 176.106 0.023 . . . . . . . 60 V C . 52862 1 218 . 1 . 1 46 46 VAL CA C 13 62.132 0.063 . . . . . . . 60 V CA . 52862 1 219 . 1 . 1 46 46 VAL CB C 13 33.028 0.102 . . . . . . . 60 V CB . 52862 1 220 . 1 . 1 46 46 VAL N N 15 121.956 0.058 . . . . . . . 60 V N . 52862 1 221 . 1 . 1 47 47 SER H H 1 8.596 0.008 . . . . . . . 61 S H . 52862 1 222 . 1 . 1 47 47 SER C C 13 174.656 0.036 . . . . . . . 61 S C . 52862 1 223 . 1 . 1 47 47 SER CA C 13 58.165 0.109 . . . . . . . 61 S CA . 52862 1 224 . 1 . 1 47 47 SER CB C 13 63.772 0.035 . . . . . . . 61 S CB . 52862 1 225 . 1 . 1 47 47 SER N N 15 120.891 0.090 . . . . . . . 61 S N . 52862 1 226 . 1 . 1 48 48 LYS H H 1 8.675 0.004 . . . . . . . 62 K H . 52862 1 227 . 1 . 1 48 48 LYS C C 13 176.535 0.001 . . . . . . . 62 K C . 52862 1 228 . 1 . 1 48 48 LYS CA C 13 56.542 0.081 . . . . . . . 62 K CA . 52862 1 229 . 1 . 1 48 48 LYS CB C 13 33.081 0.079 . . . . . . . 62 K CB . 52862 1 230 . 1 . 1 48 48 LYS N N 15 124.638 0.069 . . . . . . . 62 K N . 52862 1 231 . 1 . 1 49 49 ARG H H 1 8.548 0.003 . . . . . . . 63 R H . 52862 1 232 . 1 . 1 49 49 ARG C C 13 176.397 0.036 . . . . . . . 63 R C . 52862 1 233 . 1 . 1 49 49 ARG CA C 13 56.117 0.111 . . . . . . . 63 R CA . 52862 1 234 . 1 . 1 49 49 ARG CB C 13 30.610 0.090 . . . . . . . 63 R CB . 52862 1 235 . 1 . 1 49 49 ARG N N 15 122.713 0.008 . . . . . . . 63 R N . 52862 1 236 . 1 . 1 50 50 MET H H 1 8.579 0.001 . . . . . . . 64 M H . 52862 1 237 . 1 . 1 50 50 MET C C 13 176.773 0.018 . . . . . . . 64 M C . 52862 1 238 . 1 . 1 50 50 MET CA C 13 55.295 0.160 . . . . . . . 64 M CA . 52862 1 239 . 1 . 1 50 50 MET CB C 13 32.636 0.043 . . . . . . . 64 M CB . 52862 1 240 . 1 . 1 50 50 MET N N 15 122.472 0.013 . . . . . . . 64 M N . 52862 1 241 . 1 . 1 51 51 GLY H H 1 8.546 0.003 . . . . . . . 65 G H . 52862 1 242 . 1 . 1 51 51 GLY C C 13 173.768 0.004 . . . . . . . 65 G C . 52862 1 243 . 1 . 1 51 51 GLY CA C 13 45.086 0.029 . . . . . . . 65 G CA . 52862 1 244 . 1 . 1 51 51 GLY N N 15 110.498 0.021 . . . . . . . 65 G N . 52862 1 245 . 1 . 1 52 52 ARG H H 1 8.385 0.001 . . . . . . . 66 R H . 52862 1 246 . 1 . 1 52 52 ARG C C 13 176.074 0.002 . . . . . . . 66 R C . 52862 1 247 . 1 . 1 52 52 ARG CA C 13 56.022 0.111 . . . . . . . 66 R CA . 52862 1 248 . 1 . 1 52 52 ARG CB C 13 30.880 0.050 . . . . . . . 66 R CB . 52862 1 249 . 1 . 1 52 52 ARG N N 15 120.499 0.018 . . . . . . . 66 R N . 52862 1 250 . 1 . 1 53 53 ASN H H 1 8.763 0.003 . . . . . . . 67 N H . 52862 1 251 . 1 . 1 53 53 ASN CA C 13 51.005 0.117 . . . . . . . 67 N CA . 52862 1 252 . 1 . 1 53 53 ASN CB C 13 38.589 0.121 . . . . . . . 67 N CB . 52862 1 253 . 1 . 1 53 53 ASN N N 15 121.661 0.079 . . . . . . . 67 N N . 52862 1 254 . 1 . 1 54 54 PRO CB C 13 32.462 0.118 . . . . . . . 68 P CB . 52862 1 255 . 1 . 1 55 55 ARG H H 1 8.426 0.003 . . . . . . . 69 R H . 52862 1 256 . 1 . 1 55 55 ARG C C 13 175.770 0.002 . . . . . . . 69 R C . 52862 1 257 . 1 . 1 55 55 ARG CA C 13 55.559 0.091 . . . . . . . 69 R CA . 52862 1 258 . 1 . 1 55 55 ARG CB C 13 30.842 0.132 . . . . . . . 69 R CB . 52862 1 259 . 1 . 1 55 55 ARG N N 15 120.948 0.039 . . . . . . . 69 R N . 52862 1 260 . 1 . 1 56 56 ALA H H 1 8.350 0.003 . . . . . . . 70 A H . 52862 1 261 . 1 . 1 56 56 ALA CA C 13 50.418 0.150 . . . . . . . 70 A CA . 52862 1 262 . 1 . 1 56 56 ALA CB C 13 18.241 0.111 . . . . . . . 70 A CB . 52862 1 263 . 1 . 1 56 56 ALA N N 15 127.107 0.078 . . . . . . . 70 A N . 52862 1 264 . 1 . 1 57 57 PRO CA C 13 62.647 0.038 . . . . . . . 71 P CA . 52862 1 265 . 1 . 1 57 57 PRO CB C 13 31.998 0.090 . . . . . . . 71 P CB . 52862 1 266 . 1 . 1 58 58 SER H H 1 8.645 0.003 . . . . . . . 72 S H . 52862 1 267 . 1 . 1 58 58 SER CB C 13 63.698 0.107 . . . . . . . 72 S CB . 52862 1 268 . 1 . 1 58 58 SER N N 15 118.316 0.069 . . . . . . . 72 S N . 52862 1 269 . 1 . 1 59 59 PRO C C 13 177.053 0.008 . . . . . . . 73 P C . 52862 1 270 . 1 . 1 59 59 PRO CB C 13 32.064 0.120 . . . . . . . 73 P CB . 52862 1 271 . 1 . 1 60 60 LEU H H 1 8.311 0.016 . . . . . . . 74 L H . 52862 1 272 . 1 . 1 60 60 LEU C C 13 177.423 0.004 . . . . . . . 74 L C . 52862 1 273 . 1 . 1 60 60 LEU CA C 13 55.342 0.001 . . . . . . . 74 L CA . 52862 1 274 . 1 . 1 60 60 LEU CB C 13 42.016 0.101 . . . . . . . 74 L CB . 52862 1 275 . 1 . 1 60 60 LEU N N 15 121.017 0.007 . . . . . . . 74 L N . 52862 1 276 . 1 . 1 61 61 ASP H H 1 8.226 0.002 . . . . . . . 75 D H . 52862 1 277 . 1 . 1 61 61 ASP C C 13 176.658 0.003 . . . . . . . 75 D C . 52862 1 278 . 1 . 1 61 61 ASP CA C 13 54.338 0.092 . . . . . . . 75 D CA . 52862 1 279 . 1 . 1 61 61 ASP CB C 13 41.129 0.106 . . . . . . . 75 D CB . 52862 1 280 . 1 . 1 61 61 ASP N N 15 121.066 0.010 . . . . . . . 75 D N . 52862 1 281 . 1 . 1 62 62 SER H H 1 8.411 0.007 . . . . . . . 76 S H . 52862 1 282 . 1 . 1 62 62 SER C C 13 175.000 0.002 . . . . . . . 76 S C . 52862 1 283 . 1 . 1 62 62 SER CA C 13 58.926 0.061 . . . . . . . 76 S CA . 52862 1 284 . 1 . 1 62 62 SER CB C 13 63.730 0.043 . . . . . . . 76 S CB . 52862 1 285 . 1 . 1 62 62 SER N N 15 117.067 0.064 . . . . . . . 76 S N . 52862 1 286 . 1 . 1 63 63 THR H H 1 8.274 0.003 . . . . . . . 77 T H . 52862 1 287 . 1 . 1 63 63 THR C C 13 174.500 0.036 . . . . . . . 77 T C . 52862 1 288 . 1 . 1 63 63 THR CA C 13 62.436 0.026 . . . . . . . 77 T CA . 52862 1 289 . 1 . 1 63 63 THR CB C 13 69.560 0.034 . . . . . . . 77 T CB . 52862 1 290 . 1 . 1 63 63 THR N N 15 115.792 0.009 . . . . . . . 77 T N . 52862 1 291 . 1 . 1 64 64 ARG H H 1 8.214 0.002 . . . . . . . 78 R H . 52862 1 292 . 1 . 1 64 64 ARG C C 13 175.235 0.002 . . . . . . . 78 R C . 52862 1 293 . 1 . 1 64 64 ARG CA C 13 56.115 0.058 . . . . . . . 78 R CA . 52862 1 294 . 1 . 1 64 64 ARG CB C 13 30.541 0.058 . . . . . . . 78 R CB . 52862 1 295 . 1 . 1 64 64 ARG N N 15 124.272 0.046 . . . . . . . 78 R N . 52862 1 296 . 1 . 1 65 65 ARG H H 1 8.125 0.002 . . . . . . . 79 R H . 52862 1 297 . 1 . 1 65 65 ARG N N 15 128.547 0.005 . . . . . . . 79 R N . 52862 1 stop_ save_