data_25736 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25736 _Entry.Title ; TBK1 recruitment to cytosol-invading Salmonella induces anti-bacterial autophagy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-31 _Entry.Accession_date 2015-07-31 _Entry.Last_release_date 2016-07-11 _Entry.Original_release_date 2016-07-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 T. Thurston . L. . . 25736 2 Mark Allen . D. . . 25736 3 B. Ravenhill . . . . 25736 4 M. Karpiyevitch . . . . 25736 5 S. Bloor . . . . 25736 6 A. Kaul . . . . 25736 7 S. Matthews . . . . 25736 8 D. Komander . . . . 25736 9 D. Holden . . . . 25736 10 M. Bycroft . . . . 25736 11 F. Randow . . . . 25736 12 A. Matthews . . . . 25736 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' . 25736 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . AllenGroup . 25736 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 25736 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25736 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 114 25736 '15N chemical shifts' 24 25736 '1H chemical shifts' 199 25736 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-03-21 2015-07-31 update BMRB 'update entry citation' 25736 1 . . 2016-07-11 2015-07-31 original author 'original release' 25736 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5aay 'PDBe entry' 25736 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25736 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27370208 _Citation.Full_citation . _Citation.Title ; Recruitment of TBK1 to cytosol-invading Salmonella induces WIPI2-dependent antibacterial autophagy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full 'The EMBO journal' _Citation.Journal_volume 35 _Citation.Journal_issue 16 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1460-2075 _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 1779 _Citation.Page_last 1792 _Citation.Year 2016 _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 'Teresa Lm' Thurston T. L. . . 25736 1 2 Keith Boyle K. B. . . 25736 1 3 Mark Allen M. . . . 25736 1 4 Benjamin Ravenhill B. J. . . 25736 1 5 Maryia Karpiyevich M. . . . 25736 1 6 Stuart Bloor S. . . . 25736 1 7 Annie Kaul A. . . . 25736 1 8 Jessica Noad J. . . . 25736 1 9 Agnes Foeglein A. . . . 25736 1 10 Sophie Matthews S. A. . . 25736 1 11 David Komander D. . . . 25736 1 12 Mark Bycroft M. . . . 25736 1 13 Felix Randow F. . . . 25736 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25736 _Assembly.ID 1 _Assembly.Name 'TBK1 recruitment to cytosol-invading Salmonella induces anti-bacterial autophagy' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'free and bound' _Assembly.Molecular_mass 3458.2197 _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 'NF-KAPPA-B ESSENTIAL MODULATOR' 1 $NF-KAPPA-B_ESSENTIAL_MODULATOR A . yes native no no . . . 25736 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 25736 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NF-KAPPA-B_ESSENTIAL_MODULATOR _Entity.Sf_category entity _Entity.Sf_framecode NF-KAPPA-B_ESSENTIAL_MODULATOR _Entity.Entry_ID 25736 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NF-KAPPA-B_ESSENTIAL_MODULATOR _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 ; GSPPDFCCPKCQYQAPDMDT LQIHVMECIE ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'RESIDUES 392-419' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3392.8397 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP NEMO_HUMAN . Q9Y6K9 . . . . . . . . . . . . . . 25736 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 25736 1 2 2 SER . 25736 1 3 3 PRO . 25736 1 4 4 PRO . 25736 1 5 5 ASP . 25736 1 6 6 PHE . 25736 1 7 7 CYS . 25736 1 8 8 CYS . 25736 1 9 9 PRO . 25736 1 10 10 LYS . 25736 1 11 11 CYS . 25736 1 12 12 GLN . 25736 1 13 13 TYR . 25736 1 14 14 GLN . 25736 1 15 15 ALA . 25736 1 16 16 PRO . 25736 1 17 17 ASP . 25736 1 18 18 MET . 25736 1 19 19 ASP . 25736 1 20 20 THR . 25736 1 21 21 LEU . 25736 1 22 22 GLN . 25736 1 23 23 ILE . 25736 1 24 24 HIS . 25736 1 25 25 VAL . 25736 1 26 26 MET . 25736 1 27 27 GLU . 25736 1 28 28 CYS . 25736 1 29 29 ILE . 25736 1 30 30 GLU . 25736 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 25736 1 . SER 2 2 25736 1 . PRO 3 3 25736 1 . PRO 4 4 25736 1 . ASP 5 5 25736 1 . PHE 6 6 25736 1 . CYS 7 7 25736 1 . CYS 8 8 25736 1 . PRO 9 9 25736 1 . LYS 10 10 25736 1 . CYS 11 11 25736 1 . GLN 12 12 25736 1 . TYR 13 13 25736 1 . GLN 14 14 25736 1 . ALA 15 15 25736 1 . PRO 16 16 25736 1 . ASP 17 17 25736 1 . MET 18 18 25736 1 . ASP 19 19 25736 1 . THR 20 20 25736 1 . LEU 21 21 25736 1 . GLN 22 22 25736 1 . ILE 23 23 25736 1 . HIS 24 24 25736 1 . VAL 25 25 25736 1 . MET 26 26 25736 1 . GLU 27 27 25736 1 . CYS 28 28 25736 1 . ILE 29 29 25736 1 . GLU 30 30 25736 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 25736 _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 25736 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 25736 2 ZN 'Three letter code' 25736 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 25736 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 25736 _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 $NF-KAPPA-B_ESSENTIAL_MODULATOR . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25736 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 25736 _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 $NF-KAPPA-B_ESSENTIAL_MODULATOR . 'recombinant technology' 'ESCHERICHIA COLI BL21(DE3)' 'ESCHERICHIA COLI BL21(DE3)' . . . . C41 . . n/a . . 'HLTV plasmid' . . . 25736 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 25736 _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 25736 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 25736 ZN [Zn++] SMILES CACTVS 3.341 25736 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 25736 ZN [Zn+2] SMILES ACDLabs 10.04 25736 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 25736 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25736 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 25736 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25736 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 . 25736 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25736 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mmol/l' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% water/5% 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 'NF-KAPPA-B ESSENTIAL MODULATOR' '[U-13C; U-15N]' . . 1 $NF-KAPPA-B_ESSENTIAL_MODULATOR . . 1.5 . . mM . . . . 25736 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25736 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25736 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 25736 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [6.5], temp [293], pressure [1], ionStrength [150.0]' 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' 150.000 . mM 25736 1 pH 6.500 . pH 25736 1 pressure 1.000 . atm 25736 1 temperature 293.000 . K 25736 1 stop_ save_ ############################ # Computer software used # ############################ save_Ansig _Software.Sf_category software _Software.Sf_framecode Ansig _Software.Entry_ID 25736 _Software.ID 1 _Software.Name Ansig _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 25736 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25736 1 stop_ save_ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 25736 _Software.ID 2 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PDBe . . 25736 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25736 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25736 _Software.ID 3 _Software.Name CNS _Software.Version any _Software.Details 'Refinement details can be found in the JRNL citation above' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25736 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25736 3 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 25736 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25736 _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 . 800 . . . 25736 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 25736 _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 NOESY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25736 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25736 1 3 DQF-COSY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25736 1 4 HSQC no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25736 1 5 HNCACB no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25736 1 6 CBCACONH no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25736 1 7 HNCO no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25736 1 8 HNCACO no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25736 1 9 HNHB no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25736 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 25736 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 external indirect 1 . . . . . 25736 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external indirect 1 . . . . . 25736 1 N 15 'Liquid NH3' NH3 . . . . ppm 0.0 external indirect 1 . . . . . 25736 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 25736 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/5aay/ebi/nemo.nmr.data.csh' _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 NOESY 1 $sample_1 solution 25736 1 2 TOCSY 1 $sample_1 solution 25736 1 3 DQF-COSY 1 $sample_1 solution 25736 1 4 HSQC 1 $sample_1 solution 25736 1 5 HNCACB 1 $sample_1 solution 25736 1 6 CBCACONH 1 $sample_1 solution 25736 1 7 HNCO 1 $sample_1 solution 25736 1 8 HNCACO 1 $sample_1 solution 25736 1 9 HNHB 1 $sample_1 solution 25736 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 3 $CNS . . 25736 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 2 2 SER H H 1 8.319 0.01 . 1 . 1 . . 2 SER H . 25736 1 2 . 1 1 2 2 SER HA H 1 4.706 0.01 . 1 . 2 . . 2 SER HA . 25736 1 3 . 1 1 2 2 SER HB2 H 1 3.649 0.01 . 2 . 3 . . 2 SER HB2 . 25736 1 4 . 1 1 2 2 SER HB3 H 1 3.790 0.01 . 2 . 4 . . 2 SER HB3 . 25736 1 5 . 1 1 3 3 PRO HA H 1 4.596 0.01 . 1 . 5 . . 3 PRO HA . 25736 1 6 . 1 1 3 3 PRO HB2 H 1 1.804 0.01 . 2 . 7 . . 3 PRO HB2 . 25736 1 7 . 1 1 3 3 PRO HB3 H 1 2.252 0.01 . 2 . 8 . . 3 PRO HB3 . 25736 1 8 . 1 1 3 3 PRO HG2 H 1 1.936 0.01 . 1 . 10 . . 3 PRO HG2 . 25736 1 9 . 1 1 3 3 PRO HG3 H 1 1.936 0.01 . 1 . 11 . . 3 PRO HG3 . 25736 1 10 . 1 1 3 3 PRO HD2 H 1 3.773 0.01 . 2 . 13 . . 3 PRO HD2 . 25736 1 11 . 1 1 3 3 PRO HD3 H 1 3.562 0.01 . 2 . 14 . . 3 PRO HD3 . 25736 1 12 . 1 1 3 3 PRO CB C 13 30.120 0.10 . 1 . 6 . . 3 PRO CB . 25736 1 13 . 1 1 3 3 PRO CG C 13 24.870 0.10 . 1 . 9 . . 3 PRO CG . 25736 1 14 . 1 1 3 3 PRO CD C 13 48.080 0.10 . 1 . 12 . . 3 PRO CD . 25736 1 15 . 1 1 4 4 PRO HA H 1 4.205 0.01 . 1 . 16 . . 4 PRO HA . 25736 1 16 . 1 1 4 4 PRO HB2 H 1 2.046 0.01 . 2 . 19 . . 4 PRO HB2 . 25736 1 17 . 1 1 4 4 PRO HB3 H 1 1.592 0.01 . 2 . 20 . . 4 PRO HB3 . 25736 1 18 . 1 1 4 4 PRO HG2 H 1 1.890 0.01 . 2 . 22 . . 4 PRO HG2 . 25736 1 19 . 1 1 4 4 PRO HG3 H 1 1.857 0.01 . 2 . 23 . . 4 PRO HG3 . 25736 1 20 . 1 1 4 4 PRO HD2 H 1 3.661 0.01 . 2 . 25 . . 4 PRO HD2 . 25736 1 21 . 1 1 4 4 PRO HD3 H 1 3.505 0.01 . 2 . 26 . . 4 PRO HD3 . 25736 1 22 . 1 1 4 4 PRO C C 13 176.430 0.10 . 1 . 17 . . 4 PRO C . 25736 1 23 . 1 1 4 4 PRO CA C 13 62.480 0.10 . 1 . 15 . . 4 PRO CA . 25736 1 24 . 1 1 4 4 PRO CB C 13 31.170 0.10 . 1 . 18 . . 4 PRO CB . 25736 1 25 . 1 1 4 4 PRO CG C 13 24.840 0.10 . 1 . 21 . . 4 PRO CG . 25736 1 26 . 1 1 4 4 PRO CD C 13 47.740 0.10 . 1 . 24 . . 4 PRO CD . 25736 1 27 . 1 1 5 5 ASP H H 1 7.896 0.01 . 1 . 28 . . 5 ASP H . 25736 1 28 . 1 1 5 5 ASP HA H 1 4.221 0.01 . 1 . 30 . . 5 ASP HA . 25736 1 29 . 1 1 5 5 ASP HB2 H 1 2.143 0.01 . 1 . 33 . . 5 ASP HB2 . 25736 1 30 . 1 1 5 5 ASP HB3 H 1 2.143 0.01 . 1 . 34 . . 5 ASP HB3 . 25736 1 31 . 1 1 5 5 ASP C C 13 176.100 0.10 . 1 . 31 . . 5 ASP C . 25736 1 32 . 1 1 5 5 ASP CA C 13 53.410 0.10 . 1 . 29 . . 5 ASP CA . 25736 1 33 . 1 1 5 5 ASP CB C 13 40.730 0.10 . 1 . 32 . . 5 ASP CB . 25736 1 34 . 1 1 5 5 ASP N N 15 119.070 0.10 . 1 . 27 . . 5 ASP N . 25736 1 35 . 1 1 6 6 PHE H H 1 8.290 0.01 . 1 . 36 . . 6 PHE H . 25736 1 36 . 1 1 6 6 PHE HA H 1 4.586 0.01 . 1 . 38 . . 6 PHE HA . 25736 1 37 . 1 1 6 6 PHE HB2 H 1 2.965 0.01 . 1 . 41 . . 6 PHE HB2 . 25736 1 38 . 1 1 6 6 PHE HB3 H 1 3.004 0.01 . 1 . 42 . . 6 PHE HB3 . 25736 1 39 . 1 1 6 6 PHE HD1 H 1 6.970 0.01 . 1 . 43 . . 6 PHE HD1 . 25736 1 40 . 1 1 6 6 PHE HD2 H 1 6.970 0.01 . 1 . 44 . . 6 PHE HD2 . 25736 1 41 . 1 1 6 6 PHE HE1 H 1 7.239 0.01 . 1 . 45 . . 6 PHE HE1 . 25736 1 42 . 1 1 6 6 PHE HE2 H 1 7.239 0.01 . 1 . 46 . . 6 PHE HE2 . 25736 1 43 . 1 1 6 6 PHE C C 13 174.350 0.10 . 1 . 39 . . 6 PHE C . 25736 1 44 . 1 1 6 6 PHE CA C 13 55.420 0.10 . 1 . 37 . . 6 PHE CA . 25736 1 45 . 1 1 6 6 PHE CB C 13 37.480 0.10 . 1 . 40 . . 6 PHE CB . 25736 1 46 . 1 1 6 6 PHE N N 15 119.500 0.10 . 1 . 35 . . 6 PHE N . 25736 1 47 . 1 1 7 7 CYS H H 1 7.921 0.01 . 1 . 48 . . 7 CYS H . 25736 1 48 . 1 1 7 7 CYS HA H 1 5.145 0.01 . 1 . 50 . . 7 CYS HA . 25736 1 49 . 1 1 7 7 CYS HB2 H 1 2.525 0.01 . 2 . 53 . . 7 CYS HB2 . 25736 1 50 . 1 1 7 7 CYS HB3 H 1 2.598 0.01 . 2 . 54 . . 7 CYS HB3 . 25736 1 51 . 1 1 7 7 CYS C C 13 175.230 0.10 . 1 . 51 . . 7 CYS C . 25736 1 52 . 1 1 7 7 CYS CA C 13 56.250 0.10 . 1 . 49 . . 7 CYS CA . 25736 1 53 . 1 1 7 7 CYS CB C 13 28.710 0.10 . 1 . 52 . . 7 CYS CB . 25736 1 54 . 1 1 7 7 CYS N N 15 119.000 0.10 . 1 . 47 . . 7 CYS N . 25736 1 55 . 1 1 8 8 CYS H H 1 9.232 0.01 . 1 . 56 . . 8 CYS H . 25736 1 56 . 1 1 8 8 CYS HA H 1 4.482 0.01 . 1 . 58 . . 8 CYS HA . 25736 1 57 . 1 1 8 8 CYS HB2 H 1 3.263 0.01 . 1 . 61 . . 8 CYS HB2 . 25736 1 58 . 1 1 8 8 CYS HB3 H 1 2.717 0.01 . 1 . 62 . . 8 CYS HB3 . 25736 1 59 . 1 1 8 8 CYS C C 13 176.180 0.10 . 1 . 59 . . 8 CYS C . 25736 1 60 . 1 1 8 8 CYS CA C 13 56.300 0.10 . 1 . 57 . . 8 CYS CA . 25736 1 61 . 1 1 8 8 CYS CB C 13 31.280 0.10 . 1 . 60 . . 8 CYS CB . 25736 1 62 . 1 1 8 8 CYS N N 15 130.600 0.10 . 1 . 55 . . 8 CYS N . 25736 1 63 . 1 1 9 9 PRO HA H 1 4.465 0.01 . 1 . 64 . . 9 PRO HA . 25736 1 64 . 1 1 9 9 PRO HB2 H 1 1.978 0.01 . 2 . 67 . . 9 PRO HB2 . 25736 1 65 . 1 1 9 9 PRO HB3 H 1 2.342 0.01 . 2 . 68 . . 9 PRO HB3 . 25736 1 66 . 1 1 9 9 PRO HG2 H 1 2.033 0.01 . 2 . 70 . . 9 PRO HG2 . 25736 1 67 . 1 1 9 9 PRO HG3 H 1 2.102 0.01 . 2 . 71 . . 9 PRO HG3 . 25736 1 68 . 1 1 9 9 PRO HD2 H 1 4.040 0.01 . 2 . 73 . . 9 PRO HD2 . 25736 1 69 . 1 1 9 9 PRO HD3 H 1 4.191 0.01 . 2 . 74 . . 9 PRO HD3 . 25736 1 70 . 1 1 9 9 PRO C C 13 177.610 0.10 . 1 . 65 . . 9 PRO C . 25736 1 71 . 1 1 9 9 PRO CA C 13 63.580 0.10 . 1 . 63 . . 9 PRO CA . 25736 1 72 . 1 1 9 9 PRO CB C 13 31.750 0.10 . 1 . 66 . . 9 PRO CB . 25736 1 73 . 1 1 9 9 PRO CG C 13 24.610 0.10 . 1 . 69 . . 9 PRO CG . 25736 1 74 . 1 1 9 9 PRO CD C 13 48.730 0.10 . 1 . 72 . . 9 PRO CD . 25736 1 75 . 1 1 10 10 LYS H H 1 9.192 0.01 . 1 . 76 . . 10 LYS H . 25736 1 76 . 1 1 10 10 LYS HA H 1 4.328 0.01 . 1 . 78 . . 10 LYS HA . 25736 1 77 . 1 1 10 10 LYS HB2 H 1 1.859 0.01 . 1 . 81 . . 10 LYS HB2 . 25736 1 78 . 1 1 10 10 LYS HB3 H 1 2.011 0.01 . 1 . 82 . . 10 LYS HB3 . 25736 1 79 . 1 1 10 10 LYS HG2 H 1 1.351 0.01 . 2 . 84 . . 10 LYS HG2 . 25736 1 80 . 1 1 10 10 LYS HG3 H 1 1.284 0.01 . 2 . 85 . . 10 LYS HG3 . 25736 1 81 . 1 1 10 10 LYS HD2 H 1 1.802 0.01 . 2 . 87 . . 10 LYS HD2 . 25736 1 82 . 1 1 10 10 LYS HD3 H 1 1.647 0.01 . 2 . 88 . . 10 LYS HD3 . 25736 1 83 . 1 1 10 10 LYS HE2 H 1 3.028 0.01 . 2 . 90 . . 10 LYS HE2 . 25736 1 84 . 1 1 10 10 LYS HE3 H 1 2.911 0.01 . 2 . 91 . . 10 LYS HE3 . 25736 1 85 . 1 1 10 10 LYS C C 13 177.900 0.10 . 1 . 79 . . 10 LYS C . 25736 1 86 . 1 1 10 10 LYS CA C 13 57.730 0.10 . 1 . 77 . . 10 LYS CA . 25736 1 87 . 1 1 10 10 LYS CB C 13 33.230 0.10 . 1 . 80 . . 10 LYS CB . 25736 1 88 . 1 1 10 10 LYS CG C 13 22.960 0.10 . 1 . 83 . . 10 LYS CG . 25736 1 89 . 1 1 10 10 LYS CD C 13 26.870 0.10 . 1 . 86 . . 10 LYS CD . 25736 1 90 . 1 1 10 10 LYS CE C 13 39.860 0.10 . 1 . 89 . . 10 LYS CE . 25736 1 91 . 1 1 10 10 LYS N N 15 121.430 0.10 . 1 . 75 . . 10 LYS N . 25736 1 92 . 1 1 11 11 CYS H H 1 8.207 0.01 . 1 . 93 . . 11 CYS H . 25736 1 93 . 1 1 11 11 CYS HA H 1 5.002 0.01 . 1 . 95 . . 11 CYS HA . 25736 1 94 . 1 1 11 11 CYS HB2 H 1 3.266 0.01 . 1 . 98 . . 11 CYS HB2 . 25736 1 95 . 1 1 11 11 CYS HB3 H 1 2.363 0.01 . 1 . 99 . . 11 CYS HB3 . 25736 1 96 . 1 1 11 11 CYS C C 13 176.450 0.10 . 1 . 96 . . 11 CYS C . 25736 1 97 . 1 1 11 11 CYS CA C 13 57.940 0.10 . 1 . 94 . . 11 CYS CA . 25736 1 98 . 1 1 11 11 CYS CB C 13 32.070 0.10 . 1 . 97 . . 11 CYS CB . 25736 1 99 . 1 1 11 11 CYS N N 15 117.970 0.10 . 1 . 92 . . 11 CYS N . 25736 1 100 . 1 1 12 12 GLN H H 1 7.967 0.01 . 1 . 101 . . 12 GLN H . 25736 1 101 . 1 1 12 12 GLN HA H 1 4.086 0.01 . 1 . 103 . . 12 GLN HA . 25736 1 102 . 1 1 12 12 GLN HB2 H 1 2.234 0.01 . 2 . 106 . . 12 GLN HB2 . 25736 1 103 . 1 1 12 12 GLN HB3 H 1 2.337 0.01 . 2 . 107 . . 12 GLN HB3 . 25736 1 104 . 1 1 12 12 GLN HG2 H 1 2.205 0.01 . 1 . 109 . . 12 GLN HG2 . 25736 1 105 . 1 1 12 12 GLN HG3 H 1 2.205 0.01 . 1 . 110 . . 12 GLN HG3 . 25736 1 106 . 1 1 12 12 GLN HE21 H 1 6.445 0.01 . 1 . 111 . . 12 GLN HE21 . 25736 1 107 . 1 1 12 12 GLN HE22 H 1 7.280 0.01 . 1 . 112 . . 12 GLN HE22 . 25736 1 108 . 1 1 12 12 GLN C C 13 175.230 0.10 . 1 . 104 . . 12 GLN C . 25736 1 109 . 1 1 12 12 GLN CA C 13 57.940 0.10 . 1 . 102 . . 12 GLN CA . 25736 1 110 . 1 1 12 12 GLN CB C 13 25.310 0.10 . 1 . 105 . . 12 GLN CB . 25736 1 111 . 1 1 12 12 GLN CG C 13 32.040 0.10 . 1 . 108 . . 12 GLN CG . 25736 1 112 . 1 1 12 12 GLN N N 15 116.020 0.10 . 1 . 100 . . 12 GLN N . 25736 1 113 . 1 1 13 13 TYR H H 1 8.762 0.01 . 1 . 114 . . 13 TYR H . 25736 1 114 . 1 1 13 13 TYR HA H 1 4.131 0.01 . 1 . 116 . . 13 TYR HA . 25736 1 115 . 1 1 13 13 TYR HB2 H 1 2.004 0.01 . 1 . 119 . . 13 TYR HB2 . 25736 1 116 . 1 1 13 13 TYR HB3 H 1 2.960 0.01 . 1 . 120 . . 13 TYR HB3 . 25736 1 117 . 1 1 13 13 TYR HD1 H 1 6.331 0.01 . 1 . 121 . . 13 TYR HD1 . 25736 1 118 . 1 1 13 13 TYR HD2 H 1 6.331 0.01 . 1 . 122 . . 13 TYR HD2 . 25736 1 119 . 1 1 13 13 TYR HE1 H 1 6.433 0.01 . 1 . 123 . . 13 TYR HE1 . 25736 1 120 . 1 1 13 13 TYR HE2 H 1 6.433 0.01 . 1 . 124 . . 13 TYR HE2 . 25736 1 121 . 1 1 13 13 TYR C C 13 173.980 0.10 . 1 . 117 . . 13 TYR C . 25736 1 122 . 1 1 13 13 TYR CA C 13 58.800 0.10 . 1 . 115 . . 13 TYR CA . 25736 1 123 . 1 1 13 13 TYR CB C 13 39.330 0.10 . 1 . 118 . . 13 TYR CB . 25736 1 124 . 1 1 13 13 TYR N N 15 124.050 0.10 . 1 . 113 . . 13 TYR N . 25736 1 125 . 1 1 14 14 GLN H H 1 7.662 0.01 . 1 . 126 . . 14 GLN H . 25736 1 126 . 1 1 14 14 GLN HA H 1 4.362 0.01 . 1 . 128 . . 14 GLN HA . 25736 1 127 . 1 1 14 14 GLN HB2 H 1 1.719 0.01 . 2 . 131 . . 14 GLN HB2 . 25736 1 128 . 1 1 14 14 GLN HB3 H 1 1.624 0.01 . 2 . 132 . . 14 GLN HB3 . 25736 1 129 . 1 1 14 14 GLN HG2 H 1 2.084 0.01 . 2 . 134 . . 14 GLN HG2 . 25736 1 130 . 1 1 14 14 GLN HG3 H 1 2.181 0.01 . 2 . 135 . . 14 GLN HG3 . 25736 1 131 . 1 1 14 14 GLN HE21 H 1 6.760 0.01 . 1 . 136 . . 14 GLN HE21 . 25736 1 132 . 1 1 14 14 GLN HE22 H 1 7.552 0.01 . 1 . 137 . . 14 GLN HE22 . 25736 1 133 . 1 1 14 14 GLN C C 13 173.930 0.10 . 1 . 129 . . 14 GLN C . 25736 1 134 . 1 1 14 14 GLN CA C 13 53.240 0.10 . 1 . 127 . . 14 GLN CA . 25736 1 135 . 1 1 14 14 GLN CB C 13 28.450 0.10 . 1 . 130 . . 14 GLN CB . 25736 1 136 . 1 1 14 14 GLN CG C 13 30.960 0.10 . 1 . 133 . . 14 GLN CG . 25736 1 137 . 1 1 14 14 GLN N N 15 127.580 0.10 . 1 . 125 . . 14 GLN N . 25736 1 138 . 1 1 15 15 ALA H H 1 8.260 0.01 . 1 . 139 . . 15 ALA H . 25736 1 139 . 1 1 15 15 ALA HA H 1 4.335 0.01 . 1 . 141 . . 15 ALA HA . 25736 1 140 . 1 1 15 15 ALA HB1 H 1 1.419 0.01 . 1 . 144 . . 15 ALA HB1 . 25736 1 141 . 1 1 15 15 ALA HB2 H 1 1.419 0.01 . 1 . 144 . . 15 ALA HB2 . 25736 1 142 . 1 1 15 15 ALA HB3 H 1 1.419 0.01 . 1 . 144 . . 15 ALA HB3 . 25736 1 143 . 1 1 15 15 ALA C C 13 176.830 0.10 . 1 . 142 . . 15 ALA C . 25736 1 144 . 1 1 15 15 ALA CA C 13 48.400 0.10 . 1 . 140 . . 15 ALA CA . 25736 1 145 . 1 1 15 15 ALA CB C 13 20.220 0.10 . 1 . 143 . . 15 ALA CB . 25736 1 146 . 1 1 15 15 ALA N N 15 127.850 0.10 . 1 . 138 . . 15 ALA N . 25736 1 147 . 1 1 16 16 PRO HA H 1 3.616 0.01 . 1 . 146 . . 16 PRO HA . 25736 1 148 . 1 1 16 16 PRO HB2 H 1 2.230 0.01 . 2 . 149 . . 16 PRO HB2 . 25736 1 149 . 1 1 16 16 PRO HB3 H 1 1.925 0.01 . 2 . 150 . . 16 PRO HB3 . 25736 1 150 . 1 1 16 16 PRO HG2 H 1 2.072 0.01 . 2 . 152 . . 16 PRO HG2 . 25736 1 151 . 1 1 16 16 PRO HG3 H 1 1.961 0.01 . 2 . 153 . . 16 PRO HG3 . 25736 1 152 . 1 1 16 16 PRO HD2 H 1 3.624 0.01 . 2 . 155 . . 16 PRO HD2 . 25736 1 153 . 1 1 16 16 PRO HD3 H 1 3.704 0.01 . 2 . 156 . . 16 PRO HD3 . 25736 1 154 . 1 1 16 16 PRO C C 13 176.270 0.10 . 1 . 147 . . 16 PRO C . 25736 1 155 . 1 1 16 16 PRO CA C 13 62.830 0.10 . 1 . 145 . . 16 PRO CA . 25736 1 156 . 1 1 16 16 PRO CB C 13 31.660 0.10 . 1 . 148 . . 16 PRO CB . 25736 1 157 . 1 1 16 16 PRO CG C 13 24.370 0.10 . 1 . 151 . . 16 PRO CG . 25736 1 158 . 1 1 16 16 PRO CD C 13 47.770 0.10 . 1 . 154 . . 16 PRO CD . 25736 1 159 . 1 1 17 17 ASP H H 1 6.938 0.01 . 1 . 158 . . 17 ASP H . 25736 1 160 . 1 1 17 17 ASP HA H 1 3.669 0.01 . 1 . 160 . . 17 ASP HA . 25736 1 161 . 1 1 17 17 ASP HB2 H 1 2.700 0.01 . 2 . 163 . . 17 ASP HB2 . 25736 1 162 . 1 1 17 17 ASP HB3 H 1 2.735 0.01 . 2 . 164 . . 17 ASP HB3 . 25736 1 163 . 1 1 17 17 ASP C C 13 174.930 0.10 . 1 . 161 . . 17 ASP C . 25736 1 164 . 1 1 17 17 ASP CA C 13 51.530 0.10 . 1 . 159 . . 17 ASP CA . 25736 1 165 . 1 1 17 17 ASP CB C 13 41.100 0.10 . 1 . 162 . . 17 ASP CB . 25736 1 166 . 1 1 17 17 ASP N N 15 111.680 0.10 . 1 . 157 . . 17 ASP N . 25736 1 167 . 1 1 18 18 MET H H 1 8.164 0.01 . 1 . 166 . . 18 MET H . 25736 1 168 . 1 1 18 18 MET HA H 1 3.900 0.01 . 1 . 168 . . 18 MET HA . 25736 1 169 . 1 1 18 18 MET HB2 H 1 1.901 0.01 . 1 . 171 . . 18 MET HB2 . 25736 1 170 . 1 1 18 18 MET HB3 H 1 1.901 0.01 . 1 . 172 . . 18 MET HB3 . 25736 1 171 . 1 1 18 18 MET HG2 H 1 2.519 0.01 . 1 . 174 . . 18 MET HG2 . 25736 1 172 . 1 1 18 18 MET HG3 H 1 2.519 0.01 . 1 . 175 . . 18 MET HG3 . 25736 1 173 . 1 1 18 18 MET HE1 H 1 2.094 0.01 . 1 . 177 . . 18 MET HE1 . 25736 1 174 . 1 1 18 18 MET HE2 H 1 2.094 0.01 . 1 . 177 . . 18 MET HE2 . 25736 1 175 . 1 1 18 18 MET HE3 H 1 2.094 0.01 . 1 . 177 . . 18 MET HE3 . 25736 1 176 . 1 1 18 18 MET C C 13 178.430 0.10 . 1 . 169 . . 18 MET C . 25736 1 177 . 1 1 18 18 MET CA C 13 56.870 0.10 . 1 . 167 . . 18 MET CA . 25736 1 178 . 1 1 18 18 MET CB C 13 31.590 0.10 . 1 . 170 . . 18 MET CB . 25736 1 179 . 1 1 18 18 MET CG C 13 29.760 0.10 . 1 . 173 . . 18 MET CG . 25736 1 180 . 1 1 18 18 MET CE C 13 14.780 0.10 . 1 . 176 . . 18 MET CE . 25736 1 181 . 1 1 18 18 MET N N 15 118.140 0.10 . 1 . 165 . . 18 MET N . 25736 1 182 . 1 1 19 19 ASP H H 1 8.253 0.01 . 1 . 179 . . 19 ASP H . 25736 1 183 . 1 1 19 19 ASP HA H 1 4.261 0.01 . 1 . 181 . . 19 ASP HA . 25736 1 184 . 1 1 19 19 ASP HB2 H 1 2.523 0.01 . 1 . 184 . . 19 ASP HB2 . 25736 1 185 . 1 1 19 19 ASP HB3 H 1 2.523 0.01 . 1 . 185 . . 19 ASP HB3 . 25736 1 186 . 1 1 19 19 ASP C C 13 179.730 0.10 . 1 . 182 . . 19 ASP C . 25736 1 187 . 1 1 19 19 ASP CA C 13 57.070 0.10 . 1 . 180 . . 19 ASP CA . 25736 1 188 . 1 1 19 19 ASP CB C 13 39.690 0.10 . 1 . 183 . . 19 ASP CB . 25736 1 189 . 1 1 19 19 ASP N N 15 120.550 0.10 . 1 . 178 . . 19 ASP N . 25736 1 190 . 1 1 20 20 THR H H 1 8.636 0.01 . 1 . 187 . . 20 THR H . 25736 1 191 . 1 1 20 20 THR HA H 1 3.895 0.01 . 1 . 189 . . 20 THR HA . 25736 1 192 . 1 1 20 20 THR HB H 1 3.940 0.01 . 1 . 192 . . 20 THR HB . 25736 1 193 . 1 1 20 20 THR HG21 H 1 1.391 0.01 . 1 . 194 . . 20 THR HG21 . 25736 1 194 . 1 1 20 20 THR HG22 H 1 1.391 0.01 . 1 . 194 . . 20 THR HG22 . 25736 1 195 . 1 1 20 20 THR HG23 H 1 1.391 0.01 . 1 . 194 . . 20 THR HG23 . 25736 1 196 . 1 1 20 20 THR C C 13 178.170 0.10 . 1 . 190 . . 20 THR C . 25736 1 197 . 1 1 20 20 THR CA C 13 65.980 0.10 . 1 . 188 . . 20 THR CA . 25736 1 198 . 1 1 20 20 THR CB C 13 67.050 0.10 . 1 . 191 . . 20 THR CB . 25736 1 199 . 1 1 20 20 THR CG2 C 13 18.340 0.10 . 1 . 193 . . 20 THR CG2 . 25736 1 200 . 1 1 20 20 THR N N 15 115.780 0.10 . 1 . 186 . . 20 THR N . 25736 1 201 . 1 1 21 21 LEU H H 1 7.786 0.01 . 1 . 196 . . 21 LEU H . 25736 1 202 . 1 1 21 21 LEU HA H 1 4.088 0.01 . 1 . 198 . . 21 LEU HA . 25736 1 203 . 1 1 21 21 LEU HB2 H 1 2.222 0.01 . 1 . 201 . . 21 LEU HB2 . 25736 1 204 . 1 1 21 21 LEU HB3 H 1 1.418 0.01 . 1 . 202 . . 21 LEU HB3 . 25736 1 205 . 1 1 21 21 LEU HG H 1 1.697 0.01 . 1 . 204 . . 21 LEU HG . 25736 1 206 . 1 1 21 21 LEU HD11 H 1 0.858 0.01 . 2 . 206 . . 21 LEU HD11 . 25736 1 207 . 1 1 21 21 LEU HD12 H 1 0.858 0.01 . 2 . 206 . . 21 LEU HD12 . 25736 1 208 . 1 1 21 21 LEU HD13 H 1 0.858 0.01 . 2 . 206 . . 21 LEU HD13 . 25736 1 209 . 1 1 21 21 LEU HD21 H 1 0.953 0.01 . 2 . 208 . . 21 LEU HD21 . 25736 1 210 . 1 1 21 21 LEU HD22 H 1 0.953 0.01 . 2 . 208 . . 21 LEU HD22 . 25736 1 211 . 1 1 21 21 LEU HD23 H 1 0.953 0.01 . 2 . 208 . . 21 LEU HD23 . 25736 1 212 . 1 1 21 21 LEU C C 13 178.130 0.10 . 1 . 199 . . 21 LEU C . 25736 1 213 . 1 1 21 21 LEU CA C 13 58.010 0.10 . 1 . 197 . . 21 LEU CA . 25736 1 214 . 1 1 21 21 LEU CB C 13 39.970 0.10 . 1 . 200 . . 21 LEU CB . 25736 1 215 . 1 1 21 21 LEU CG C 13 24.270 0.10 . 1 . 203 . . 21 LEU CG . 25736 1 216 . 1 1 21 21 LEU CD1 C 13 19.480 0.10 . 1 . 205 . . 21 LEU CD1 . 25736 1 217 . 1 1 21 21 LEU CD2 C 13 23.390 0.10 . 1 . 207 . . 21 LEU CD2 . 25736 1 218 . 1 1 21 21 LEU N N 15 123.640 0.10 . 1 . 195 . . 21 LEU N . 25736 1 219 . 1 1 22 22 GLN H H 1 8.307 0.01 . 1 . 210 . . 22 GLN H . 25736 1 220 . 1 1 22 22 GLN HA H 1 4.001 0.01 . 1 . 212 . . 22 GLN HA . 25736 1 221 . 1 1 22 22 GLN HB2 H 1 2.121 0.01 . 2 . 215 . . 22 GLN HB2 . 25736 1 222 . 1 1 22 22 GLN HB3 H 1 2.197 0.01 . 2 . 216 . . 22 GLN HB3 . 25736 1 223 . 1 1 22 22 GLN HG2 H 1 2.514 0.01 . 2 . 218 . . 22 GLN HG2 . 25736 1 224 . 1 1 22 22 GLN HG3 H 1 2.461 0.01 . 2 . 219 . . 22 GLN HG3 . 25736 1 225 . 1 1 22 22 GLN HE21 H 1 6.887 0.01 . 1 . 220 . . 22 GLN HE21 . 25736 1 226 . 1 1 22 22 GLN HE22 H 1 7.223 0.01 . 1 . 221 . . 22 GLN HE22 . 25736 1 227 . 1 1 22 22 GLN C C 13 179.150 0.10 . 1 . 213 . . 22 GLN C . 25736 1 228 . 1 1 22 22 GLN CA C 13 58.520 0.10 . 1 . 211 . . 22 GLN CA . 25736 1 229 . 1 1 22 22 GLN CB C 13 27.460 0.10 . 1 . 214 . . 22 GLN CB . 25736 1 230 . 1 1 22 22 GLN CG C 13 31.500 0.10 . 1 . 217 . . 22 GLN CG . 25736 1 231 . 1 1 22 22 GLN N N 15 117.010 0.10 . 1 . 209 . . 22 GLN N . 25736 1 232 . 1 1 23 23 ILE H H 1 7.338 0.01 . 1 . 223 . . 23 ILE H . 25736 1 233 . 1 1 23 23 ILE HA H 1 3.732 0.01 . 1 . 225 . . 23 ILE HA . 25736 1 234 . 1 1 23 23 ILE HB H 1 1.867 0.01 . 1 . 228 . . 23 ILE HB . 25736 1 235 . 1 1 23 23 ILE HG12 H 1 1.675 0.01 . 2 . 230 . . 23 ILE HG12 . 25736 1 236 . 1 1 23 23 ILE HG13 H 1 1.168 0.01 . 2 . 231 . . 23 ILE HG13 . 25736 1 237 . 1 1 23 23 ILE HG21 H 1 0.877 0.01 . 1 . 233 . . 23 ILE HG21 . 25736 1 238 . 1 1 23 23 ILE HG22 H 1 0.877 0.01 . 1 . 233 . . 23 ILE HG22 . 25736 1 239 . 1 1 23 23 ILE HG23 H 1 0.877 0.01 . 1 . 233 . . 23 ILE HG23 . 25736 1 240 . 1 1 23 23 ILE HD11 H 1 0.804 0.01 . 1 . 235 . . 23 ILE HD11 . 25736 1 241 . 1 1 23 23 ILE HD12 H 1 0.804 0.01 . 1 . 235 . . 23 ILE HD12 . 25736 1 242 . 1 1 23 23 ILE HD13 H 1 0.804 0.01 . 1 . 235 . . 23 ILE HD13 . 25736 1 243 . 1 1 23 23 ILE C C 13 178.710 0.10 . 1 . 226 . . 23 ILE C . 25736 1 244 . 1 1 23 23 ILE CA C 13 63.930 0.10 . 1 . 224 . . 23 ILE CA . 25736 1 245 . 1 1 23 23 ILE CB C 13 37.720 0.10 . 1 . 227 . . 23 ILE CB . 25736 1 246 . 1 1 23 23 ILE CG1 C 13 26.290 0.10 . 1 . 229 . . 23 ILE CG1 . 25736 1 247 . 1 1 23 23 ILE CG2 C 13 14.730 0.10 . 1 . 232 . . 23 ILE CG2 . 25736 1 248 . 1 1 23 23 ILE CD1 C 13 10.350 0.10 . 1 . 234 . . 23 ILE CD1 . 25736 1 249 . 1 1 23 23 ILE N N 15 118.550 0.10 . 1 . 222 . . 23 ILE N . 25736 1 250 . 1 1 24 24 HIS H H 1 7.872 0.01 . 1 . 237 . . 24 HIS H . 25736 1 251 . 1 1 24 24 HIS HA H 1 4.065 0.01 . 1 . 239 . . 24 HIS HA . 25736 1 252 . 1 1 24 24 HIS HB2 H 1 3.580 0.01 . 1 . 242 . . 24 HIS HB2 . 25736 1 253 . 1 1 24 24 HIS HB3 H 1 3.099 0.01 . 1 . 243 . . 24 HIS HB3 . 25736 1 254 . 1 1 24 24 HIS HD2 H 1 6.935 0.01 . 1 . 244 . . 24 HIS HD2 . 25736 1 255 . 1 1 24 24 HIS HE1 H 1 7.520 0.01 . 1 . 245 . . 24 HIS HE1 . 25736 1 256 . 1 1 24 24 HIS C C 13 178.790 0.10 . 1 . 240 . . 24 HIS C . 25736 1 257 . 1 1 24 24 HIS CA C 13 59.690 0.10 . 1 . 238 . . 24 HIS CA . 25736 1 258 . 1 1 24 24 HIS CB C 13 27.260 0.10 . 1 . 241 . . 24 HIS CB . 25736 1 259 . 1 1 24 24 HIS N N 15 118.600 0.10 . 1 . 236 . . 24 HIS N . 25736 1 260 . 1 1 25 25 VAL H H 1 9.149 0.01 . 1 . 247 . . 25 VAL H . 25736 1 261 . 1 1 25 25 VAL HA H 1 3.613 0.01 . 1 . 249 . . 25 VAL HA . 25736 1 262 . 1 1 25 25 VAL HB H 1 2.230 0.01 . 1 . 252 . . 25 VAL HB . 25736 1 263 . 1 1 25 25 VAL HG11 H 1 1.154 0.01 . 2 . 254 . . 25 VAL HG11 . 25736 1 264 . 1 1 25 25 VAL HG12 H 1 1.154 0.01 . 2 . 254 . . 25 VAL HG12 . 25736 1 265 . 1 1 25 25 VAL HG13 H 1 1.154 0.01 . 2 . 254 . . 25 VAL HG13 . 25736 1 266 . 1 1 25 25 VAL HG21 H 1 1.337 0.01 . 2 . 256 . . 25 VAL HG21 . 25736 1 267 . 1 1 25 25 VAL HG22 H 1 1.337 0.01 . 2 . 256 . . 25 VAL HG22 . 25736 1 268 . 1 1 25 25 VAL HG23 H 1 1.337 0.01 . 2 . 256 . . 25 VAL HG23 . 25736 1 269 . 1 1 25 25 VAL C C 13 178.500 0.10 . 1 . 250 . . 25 VAL C . 25736 1 270 . 1 1 25 25 VAL CA C 13 65.990 0.10 . 1 . 248 . . 25 VAL CA . 25736 1 271 . 1 1 25 25 VAL CB C 13 31.520 0.10 . 1 . 251 . . 25 VAL CB . 25736 1 272 . 1 1 25 25 VAL CG1 C 13 19.020 0.10 . 1 . 253 . . 25 VAL CG1 . 25736 1 273 . 1 1 25 25 VAL CG2 C 13 19.810 0.10 . 1 . 255 . . 25 VAL CG2 . 25736 1 274 . 1 1 25 25 VAL N N 15 117.170 0.10 . 1 . 246 . . 25 VAL N . 25736 1 275 . 1 1 26 26 MET H H 1 7.358 0.01 . 1 . 258 . . 26 MET H . 25736 1 276 . 1 1 26 26 MET HA H 1 4.161 0.01 . 1 . 260 . . 26 MET HA . 25736 1 277 . 1 1 26 26 MET HB2 H 1 2.115 0.01 . 2 . 263 . . 26 MET HB2 . 25736 1 278 . 1 1 26 26 MET HB3 H 1 2.159 0.01 . 2 . 264 . . 26 MET HB3 . 25736 1 279 . 1 1 26 26 MET HG2 H 1 2.739 0.01 . 2 . 266 . . 26 MET HG2 . 25736 1 280 . 1 1 26 26 MET HG3 H 1 2.615 0.01 . 2 . 267 . . 26 MET HG3 . 25736 1 281 . 1 1 26 26 MET HE1 H 1 2.043 0.01 . 1 . 269 . . 26 MET HE1 . 25736 1 282 . 1 1 26 26 MET HE2 H 1 2.043 0.01 . 1 . 269 . . 26 MET HE2 . 25736 1 283 . 1 1 26 26 MET HE3 H 1 2.043 0.01 . 1 . 269 . . 26 MET HE3 . 25736 1 284 . 1 1 26 26 MET C C 13 177.650 0.10 . 1 . 261 . . 26 MET C . 25736 1 285 . 1 1 26 26 MET CA C 13 57.420 0.10 . 1 . 259 . . 26 MET CA . 25736 1 286 . 1 1 26 26 MET CB C 13 32.110 0.10 . 1 . 262 . . 26 MET CB . 25736 1 287 . 1 1 26 26 MET CG C 13 29.460 0.10 . 1 . 265 . . 26 MET CG . 25736 1 288 . 1 1 26 26 MET CE C 13 14.180 0.10 . 1 . 268 . . 26 MET CE . 25736 1 289 . 1 1 26 26 MET N N 15 116.810 0.10 . 1 . 257 . . 26 MET N . 25736 1 290 . 1 1 27 27 GLU H H 1 7.057 0.01 . 1 . 271 . . 27 GLU H . 25736 1 291 . 1 1 27 27 GLU HA H 1 4.303 0.01 . 1 . 273 . . 27 GLU HA . 25736 1 292 . 1 1 27 27 GLU HB2 H 1 1.804 0.01 . 2 . 276 . . 27 GLU HB2 . 25736 1 293 . 1 1 27 27 GLU HB3 H 1 1.950 0.01 . 2 . 277 . . 27 GLU HB3 . 25736 1 294 . 1 1 27 27 GLU HG2 H 1 2.119 0.01 . 2 . 279 . . 27 GLU HG2 . 25736 1 295 . 1 1 27 27 GLU HG3 H 1 2.166 0.01 . 2 . 280 . . 27 GLU HG3 . 25736 1 296 . 1 1 27 27 GLU C C 13 175.880 0.10 . 1 . 274 . . 27 GLU C . 25736 1 297 . 1 1 27 27 GLU CA C 13 55.120 0.10 . 1 . 272 . . 27 GLU CA . 25736 1 298 . 1 1 27 27 GLU CB C 13 30.260 0.10 . 1 . 275 . . 27 GLU CB . 25736 1 299 . 1 1 27 27 GLU CG C 13 33.510 0.10 . 1 . 278 . . 27 GLU CG . 25736 1 300 . 1 1 27 27 GLU N N 15 115.370 0.10 . 1 . 270 . . 27 GLU N . 25736 1 301 . 1 1 28 28 CYS H H 1 7.507 0.01 . 1 . 282 . . 28 CYS H . 25736 1 302 . 1 1 28 28 CYS HA H 1 3.855 0.01 . 1 . 284 . . 28 CYS HA . 25736 1 303 . 1 1 28 28 CYS HB2 H 1 2.543 0.01 . 1 . 287 . . 28 CYS HB2 . 25736 1 304 . 1 1 28 28 CYS HB3 H 1 1.984 0.01 . 1 . 288 . . 28 CYS HB3 . 25736 1 305 . 1 1 28 28 CYS C C 13 176.390 0.10 . 1 . 285 . . 28 CYS C . 25736 1 306 . 1 1 28 28 CYS CA C 13 60.760 0.10 . 1 . 283 . . 28 CYS CA . 25736 1 307 . 1 1 28 28 CYS CB C 13 28.700 0.10 . 1 . 286 . . 28 CYS CB . 25736 1 308 . 1 1 28 28 CYS N N 15 124.470 0.10 . 1 . 281 . . 28 CYS N . 25736 1 309 . 1 1 29 29 ILE H H 1 8.101 0.01 . 1 . 290 . . 29 ILE H . 25736 1 310 . 1 1 29 29 ILE HA H 1 4.234 0.01 . 1 . 292 . . 29 ILE HA . 25736 1 311 . 1 1 29 29 ILE HB H 1 1.973 0.01 . 1 . 295 . . 29 ILE HB . 25736 1 312 . 1 1 29 29 ILE HG12 H 1 1.091 0.01 . 2 . 297 . . 29 ILE HG12 . 25736 1 313 . 1 1 29 29 ILE HG13 H 1 1.364 0.01 . 2 . 298 . . 29 ILE HG13 . 25736 1 314 . 1 1 29 29 ILE HG21 H 1 0.846 0.01 . 1 . 300 . . 29 ILE HG21 . 25736 1 315 . 1 1 29 29 ILE HG22 H 1 0.846 0.01 . 1 . 300 . . 29 ILE HG22 . 25736 1 316 . 1 1 29 29 ILE HG23 H 1 0.846 0.01 . 1 . 300 . . 29 ILE HG23 . 25736 1 317 . 1 1 29 29 ILE HD11 H 1 0.851 0.01 . 1 . 302 . . 29 ILE HD11 . 25736 1 318 . 1 1 29 29 ILE HD12 H 1 0.851 0.01 . 1 . 302 . . 29 ILE HD12 . 25736 1 319 . 1 1 29 29 ILE HD13 H 1 0.851 0.01 . 1 . 302 . . 29 ILE HD13 . 25736 1 320 . 1 1 29 29 ILE C C 13 176.100 0.10 . 1 . 293 . . 29 ILE C . 25736 1 321 . 1 1 29 29 ILE CA C 13 60.710 0.10 . 1 . 291 . . 29 ILE CA . 25736 1 322 . 1 1 29 29 ILE CB C 13 38.450 0.10 . 1 . 294 . . 29 ILE CB . 25736 1 323 . 1 1 29 29 ILE CG1 C 13 24.450 0.10 . 1 . 296 . . 29 ILE CG1 . 25736 1 324 . 1 1 29 29 ILE CG2 C 13 15.280 0.10 . 1 . 299 . . 29 ILE CG2 . 25736 1 325 . 1 1 29 29 ILE CD1 C 13 11.310 0.10 . 1 . 301 . . 29 ILE CD1 . 25736 1 326 . 1 1 29 29 ILE N N 15 122.450 0.10 . 1 . 289 . . 29 ILE N . 25736 1 327 . 1 1 30 30 GLU H H 1 7.842 0.01 . 1 . 304 . . 30 GLU H . 25736 1 328 . 1 1 30 30 GLU HA H 1 3.964 0.01 . 1 . 306 . . 30 GLU HA . 25736 1 329 . 1 1 30 30 GLU HB2 H 1 1.745 0.01 . 2 . 309 . . 30 GLU HB2 . 25736 1 330 . 1 1 30 30 GLU HB3 H 1 1.984 0.01 . 2 . 310 . . 30 GLU HB3 . 25736 1 331 . 1 1 30 30 GLU HG2 H 1 2.178 0.01 . 1 . 312 . . 30 GLU HG2 . 25736 1 332 . 1 1 30 30 GLU HG3 H 1 2.178 0.01 . 1 . 313 . . 30 GLU HG3 . 25736 1 333 . 1 1 30 30 GLU C C 13 181.400 0.10 . 1 . 307 . . 30 GLU C . 25736 1 334 . 1 1 30 30 GLU CA C 13 57.840 0.10 . 1 . 305 . . 30 GLU CA . 25736 1 335 . 1 1 30 30 GLU CB C 13 30.120 0.10 . 1 . 308 . . 30 GLU CB . 25736 1 336 . 1 1 30 30 GLU CG C 13 34.320 0.10 . 1 . 311 . . 30 GLU CG . 25736 1 337 . 1 1 30 30 GLU N N 15 129.230 0.10 . 1 . 303 . . 30 GLU N . 25736 1 stop_ save_