data_25735 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25735 _Entry.Title ; The selective autophagy receptor TAX1BP1 is required for autophagy-dependent capture of cytosolic Salmonella typhimurium ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-29 _Entry.Accession_date 2015-07-29 _Entry.Last_release_date 2015-09-21 _Entry.Original_release_date 2015-09-21 _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 D Tumbarello . A. . . 25735 2 P Manna . T. . . 25735 3 Mark Allen . D. . . 25735 4 M Bycroft . . . . 25735 5 J Kendrick-jones . . . . 25735 6 F Buss . . . . 25735 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' . 25735 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . AllenGroup . 25735 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TAXBP1 . 25735 autophagy . 25735 zinc-finger . 25735 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25735 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 179 25735 '15N chemical shifts' 63 25735 '1H chemical shifts' 436 25735 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 2015-07-29 update BMRB 'update entry citation' 25735 1 . . 2015-09-21 2015-07-29 original author 'original release' 25735 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25374 'TBK1 recruitment to cytosol-invading Salmonella induces anti-bacterial autophagy' 25735 PDB 5aas 'PDBe entry' 25735 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25735 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26451915 _Citation.Full_citation . _Citation.Title ; The Autophagy Receptor TAX1BP1 and the Molecular Motor Myosin VI Are Required for Clearance of Salmonella Typhimurium by Autophagy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS Pathog.' _Citation.Journal_name_full 'PLoS pathogens' _Citation.Journal_volume 11 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1553-7374 _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 e1005174 _Citation.Page_last e1005174 _Citation.Year 2015 _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 David Tumbarello D. A. . . 25735 1 2 Paul Manna P. T. . . 25735 1 3 Mark Allen M. . . . 25735 1 4 Mark Bycroft M. . . . 25735 1 5 Susan Arden S. D. . . 25735 1 6 John Kendrick-Jones J. . . . 25735 1 7 Folma Buss F. . . . 25735 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25735 _Assembly.ID 1 _Assembly.Name 'The selective autophagy receptor TAX1BP1 is required for autophagy-dependent capture of cytosolic Salmonella typhimurium' _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 . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 7810.1963 _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 TAXBP1 1 $TAXBP1 A . yes native no no . . . 25735 1 2 'ZINC ION, 1' 2 $entity_ZN B . no native no no . . . 25735 1 3 'ZINC ION, 2' 2 $entity_ZN C . no native no no . . . 25735 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TAXBP1 _Entity.Sf_category entity _Entity.Sf_framecode TAXBP1 _Entity.Entry_ID 25735 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TAXBP1 _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 ; GSSFDVHKKCPLCELMFPPN YDQSKFEEHVESHWKVCPMC SEQFPPDYDQQVFERHVQTH FDQN ; _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7679.4363 _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 TAXB1_HUMAN . Q86VP1 . . . . . . . . . . . . . . 25735 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 . 25735 1 2 2 SER . 25735 1 3 3 SER . 25735 1 4 4 PHE . 25735 1 5 5 ASP . 25735 1 6 6 VAL . 25735 1 7 7 HIS . 25735 1 8 8 LYS . 25735 1 9 9 LYS . 25735 1 10 10 CYS . 25735 1 11 11 PRO . 25735 1 12 12 LEU . 25735 1 13 13 CYS . 25735 1 14 14 GLU . 25735 1 15 15 LEU . 25735 1 16 16 MET . 25735 1 17 17 PHE . 25735 1 18 18 PRO . 25735 1 19 19 PRO . 25735 1 20 20 ASN . 25735 1 21 21 TYR . 25735 1 22 22 ASP . 25735 1 23 23 GLN . 25735 1 24 24 SER . 25735 1 25 25 LYS . 25735 1 26 26 PHE . 25735 1 27 27 GLU . 25735 1 28 28 GLU . 25735 1 29 29 HIS . 25735 1 30 30 VAL . 25735 1 31 31 GLU . 25735 1 32 32 SER . 25735 1 33 33 HIS . 25735 1 34 34 TRP . 25735 1 35 35 LYS . 25735 1 36 36 VAL . 25735 1 37 37 CYS . 25735 1 38 38 PRO . 25735 1 39 39 MET . 25735 1 40 40 CYS . 25735 1 41 41 SER . 25735 1 42 42 GLU . 25735 1 43 43 GLN . 25735 1 44 44 PHE . 25735 1 45 45 PRO . 25735 1 46 46 PRO . 25735 1 47 47 ASP . 25735 1 48 48 TYR . 25735 1 49 49 ASP . 25735 1 50 50 GLN . 25735 1 51 51 GLN . 25735 1 52 52 VAL . 25735 1 53 53 PHE . 25735 1 54 54 GLU . 25735 1 55 55 ARG . 25735 1 56 56 HIS . 25735 1 57 57 VAL . 25735 1 58 58 GLN . 25735 1 59 59 THR . 25735 1 60 60 HIS . 25735 1 61 61 PHE . 25735 1 62 62 ASP . 25735 1 63 63 GLN . 25735 1 64 64 ASN . 25735 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 25735 1 . SER 2 2 25735 1 . SER 3 3 25735 1 . PHE 4 4 25735 1 . ASP 5 5 25735 1 . VAL 6 6 25735 1 . HIS 7 7 25735 1 . LYS 8 8 25735 1 . LYS 9 9 25735 1 . CYS 10 10 25735 1 . PRO 11 11 25735 1 . LEU 12 12 25735 1 . CYS 13 13 25735 1 . GLU 14 14 25735 1 . LEU 15 15 25735 1 . MET 16 16 25735 1 . PHE 17 17 25735 1 . PRO 18 18 25735 1 . PRO 19 19 25735 1 . ASN 20 20 25735 1 . TYR 21 21 25735 1 . ASP 22 22 25735 1 . GLN 23 23 25735 1 . SER 24 24 25735 1 . LYS 25 25 25735 1 . PHE 26 26 25735 1 . GLU 27 27 25735 1 . GLU 28 28 25735 1 . HIS 29 29 25735 1 . VAL 30 30 25735 1 . GLU 31 31 25735 1 . SER 32 32 25735 1 . HIS 33 33 25735 1 . TRP 34 34 25735 1 . LYS 35 35 25735 1 . VAL 36 36 25735 1 . CYS 37 37 25735 1 . PRO 38 38 25735 1 . MET 39 39 25735 1 . CYS 40 40 25735 1 . SER 41 41 25735 1 . GLU 42 42 25735 1 . GLN 43 43 25735 1 . PHE 44 44 25735 1 . PRO 45 45 25735 1 . PRO 46 46 25735 1 . ASP 47 47 25735 1 . TYR 48 48 25735 1 . ASP 49 49 25735 1 . GLN 50 50 25735 1 . GLN 51 51 25735 1 . VAL 52 52 25735 1 . PHE 53 53 25735 1 . GLU 54 54 25735 1 . ARG 55 55 25735 1 . HIS 56 56 25735 1 . VAL 57 57 25735 1 . GLN 58 58 25735 1 . THR 59 59 25735 1 . HIS 60 60 25735 1 . PHE 61 61 25735 1 . ASP 62 62 25735 1 . GLN 63 63 25735 1 . ASN 64 64 25735 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 25735 _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 25735 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 25735 2 ZN 'Three letter code' 25735 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 25735 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 25735 _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 $TAXBP1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25735 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 25735 _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 $TAXBP1 . 'recombinant technology' 'ESCHERICHIA COLI BL21(DE3)' 'ESCHERICHIA COLI BL21(DE3)' . . . . C41 . . n/a . . HLTV . . . 25735 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 25735 _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 25735 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 25735 ZN [Zn++] SMILES CACTVS 3.341 25735 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 25735 ZN [Zn+2] SMILES ACDLabs 10.04 25735 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 25735 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25735 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 25735 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25735 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 . 25735 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25735 _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 TAXBP1 '[U-13C; U-15N]' . . 1 $TAXBP1 . . 1.5 . . mM . . . . 25735 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25735 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25735 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 25735 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [6.5], temp [298], pressure [1], ionStrength [100.0]' 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' 100.000 . mM 25735 1 pH 6.500 . pH 25735 1 pressure 1.000 . atm 25735 1 temperature 298.000 . K 25735 1 stop_ save_ ############################ # Computer software used # ############################ save_Ansig _Software.Sf_category software _Software.Sf_framecode Ansig _Software.Entry_ID 25735 _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 . . 25735 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25735 1 stop_ save_ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 25735 _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 . . 25735 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25735 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25735 _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' . . 25735 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25735 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 25735 _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 25735 _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 . . . 25735 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 25735 _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 . . . . . . . . . . . . . . . . 25735 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25735 1 3 DQF-COSY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25735 1 4 HSQC no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25735 1 5 HNCACB no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25735 1 6 CBCACONH no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25735 1 7 HNCO no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25735 1 8 HNCACO no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25735 1 9 HNHB no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25735 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 25735 _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 internal indirect 1 . . . . . 25735 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 1 . . . . . 25735 1 N 15 'Liquid NH3' NH3 . . . . ppm 0.0 external indirect 1 . . . . . 25735 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 25735 _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/5aas/ebi/taxbp1.nmr_2.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 25735 1 2 TOCSY 1 $sample_1 solution 25735 1 3 DQF-COSY 1 $sample_1 solution 25735 1 4 HSQC 1 $sample_1 solution 25735 1 5 HNCACB 1 $sample_1 solution 25735 1 6 CBCACONH 1 $sample_1 solution 25735 1 7 HNCO 1 $sample_1 solution 25735 1 8 HNCACO 1 $sample_1 solution 25735 1 9 HNHB 1 $sample_1 solution 25735 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 1 $CNS 25735 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 4 4 PHE H H 1 8.165 0.01 . 1 . 1 . . 4 PHE H . 25735 1 2 . 1 1 4 4 PHE HA H 1 4.602 0.01 . 1 . 3 . . 4 PHE HA . 25735 1 3 . 1 1 4 4 PHE HB2 H 1 2.896 0.01 . 2 . 6 . . 4 PHE HB2 . 25735 1 4 . 1 1 4 4 PHE HB3 H 1 3.153 0.01 . 2 . 7 . . 4 PHE HB3 . 25735 1 5 . 1 1 4 4 PHE HD1 H 1 7.170 0.01 . 1 . 9 . . 4 PHE HD1 . 25735 1 6 . 1 1 4 4 PHE HD2 H 1 7.170 0.01 . 1 . 10 . . 4 PHE HD2 . 25735 1 7 . 1 1 4 4 PHE HE1 H 1 7.273 0.01 . 1 . 11 . . 4 PHE HE1 . 25735 1 8 . 1 1 4 4 PHE HE2 H 1 7.273 0.01 . 1 . 12 . . 4 PHE HE2 . 25735 1 9 . 1 1 4 4 PHE HZ H 1 7.215 0.01 . 1 . 8 . . 4 PHE HZ . 25735 1 10 . 1 1 4 4 PHE C C 13 175.340 0.10 . 1 . 4 . . 4 PHE C . 25735 1 11 . 1 1 4 4 PHE CA C 13 57.330 0.10 . 1 . 2 . . 4 PHE CA . 25735 1 12 . 1 1 4 4 PHE CB C 13 39.170 0.10 . 1 . 5 . . 4 PHE CB . 25735 1 13 . 1 1 5 5 ASP H H 1 8.159 0.01 . 1 . 14 . . 5 ASP H . 25735 1 14 . 1 1 5 5 ASP HA H 1 4.566 0.01 . 1 . 16 . . 5 ASP HA . 25735 1 15 . 1 1 5 5 ASP HB2 H 1 2.547 0.01 . 1 . 19 . . 5 ASP HB2 . 25735 1 16 . 1 1 5 5 ASP HB3 H 1 2.547 0.01 . 1 . 20 . . 5 ASP HB3 . 25735 1 17 . 1 1 5 5 ASP C C 13 175.620 0.10 . 1 . 17 . . 5 ASP C . 25735 1 18 . 1 1 5 5 ASP CA C 13 54.250 0.10 . 1 . 15 . . 5 ASP CA . 25735 1 19 . 1 1 5 5 ASP CB C 13 41.030 0.10 . 1 . 18 . . 5 ASP CB . 25735 1 20 . 1 1 5 5 ASP N N 15 121.250 0.10 . 1 . 13 . . 5 ASP N . 25735 1 21 . 1 1 6 6 VAL H H 1 7.890 0.01 . 1 . 22 . . 6 VAL H . 25735 1 22 . 1 1 6 6 VAL HA H 1 4.186 0.01 . 1 . 24 . . 6 VAL HA . 25735 1 23 . 1 1 6 6 VAL HB H 1 2.069 0.01 . 1 . 27 . . 6 VAL HB . 25735 1 24 . 1 1 6 6 VAL HG11 H 1 0.856 0.01 . 1 . 28 . . 6 VAL HG11 . 25735 1 25 . 1 1 6 6 VAL HG12 H 1 0.856 0.01 . 1 . 28 . . 6 VAL HG12 . 25735 1 26 . 1 1 6 6 VAL HG13 H 1 0.856 0.01 . 1 . 28 . . 6 VAL HG13 . 25735 1 27 . 1 1 6 6 VAL HG21 H 1 0.828 0.01 . 1 . 29 . . 6 VAL HG21 . 25735 1 28 . 1 1 6 6 VAL HG22 H 1 0.828 0.01 . 1 . 29 . . 6 VAL HG22 . 25735 1 29 . 1 1 6 6 VAL HG23 H 1 0.828 0.01 . 1 . 29 . . 6 VAL HG23 . 25735 1 30 . 1 1 6 6 VAL C C 13 175.590 0.10 . 1 . 25 . . 6 VAL C . 25735 1 31 . 1 1 6 6 VAL CA C 13 61.620 0.10 . 1 . 23 . . 6 VAL CA . 25735 1 32 . 1 1 6 6 VAL CB C 13 33.050 0.10 . 1 . 26 . . 6 VAL CB . 25735 1 33 . 1 1 6 6 VAL N N 15 117.940 0.10 . 1 . 21 . . 6 VAL N . 25735 1 34 . 1 1 7 7 HIS H H 1 8.231 0.01 . 1 . 31 . . 7 HIS H . 25735 1 35 . 1 1 7 7 HIS HA H 1 4.397 0.01 . 1 . 33 . . 7 HIS HA . 25735 1 36 . 1 1 7 7 HIS HB2 H 1 3.016 0.01 . 1 . 36 . . 7 HIS HB2 . 25735 1 37 . 1 1 7 7 HIS HB3 H 1 2.890 0.01 . 1 . 37 . . 7 HIS HB3 . 25735 1 38 . 1 1 7 7 HIS HD2 H 1 6.781 0.01 . 1 . 38 . . 7 HIS HD2 . 25735 1 39 . 1 1 7 7 HIS HE1 H 1 7.688 0.01 . 1 . 39 . . 7 HIS HE1 . 25735 1 40 . 1 1 7 7 HIS C C 13 174.890 0.10 . 1 . 34 . . 7 HIS C . 25735 1 41 . 1 1 7 7 HIS CA C 13 56.720 0.10 . 1 . 32 . . 7 HIS CA . 25735 1 42 . 1 1 7 7 HIS CB C 13 31.360 0.10 . 1 . 35 . . 7 HIS CB . 25735 1 43 . 1 1 7 7 HIS N N 15 122.350 0.10 . 1 . 30 . . 7 HIS N . 25735 1 44 . 1 1 8 8 LYS H H 1 8.546 0.01 . 1 . 41 . . 8 LYS H . 25735 1 45 . 1 1 8 8 LYS HA H 1 4.318 0.01 . 1 . 43 . . 8 LYS HA . 25735 1 46 . 1 1 8 8 LYS HB2 H 1 1.363 0.01 . 1 . 46 . . 8 LYS HB2 . 25735 1 47 . 1 1 8 8 LYS HB3 H 1 1.211 0.01 . 1 . 47 . . 8 LYS HB3 . 25735 1 48 . 1 1 8 8 LYS HG2 H 1 0.947 0.01 . 2 . 48 . . 8 LYS HG2 . 25735 1 49 . 1 1 8 8 LYS HG3 H 1 1.124 0.01 . 2 . 49 . . 8 LYS HG3 . 25735 1 50 . 1 1 8 8 LYS HD2 H 1 1.056 0.01 . 2 . 50 . . 8 LYS HD2 . 25735 1 51 . 1 1 8 8 LYS HD3 H 1 1.188 0.01 . 2 . 51 . . 8 LYS HD3 . 25735 1 52 . 1 1 8 8 LYS HE2 H 1 2.446 0.01 . 2 . 52 . . 8 LYS HE2 . 25735 1 53 . 1 1 8 8 LYS HE3 H 1 2.555 0.01 . 2 . 53 . . 8 LYS HE3 . 25735 1 54 . 1 1 8 8 LYS C C 13 174.340 0.10 . 1 . 44 . . 8 LYS C . 25735 1 55 . 1 1 8 8 LYS CA C 13 55.460 0.10 . 1 . 42 . . 8 LYS CA . 25735 1 56 . 1 1 8 8 LYS CB C 13 34.070 0.10 . 1 . 45 . . 8 LYS CB . 25735 1 57 . 1 1 8 8 LYS N N 15 122.430 0.10 . 1 . 40 . . 8 LYS N . 25735 1 58 . 1 1 9 9 LYS H H 1 8.443 0.01 . 1 . 55 . . 9 LYS H . 25735 1 59 . 1 1 9 9 LYS HA H 1 5.133 0.01 . 1 . 57 . . 9 LYS HA . 25735 1 60 . 1 1 9 9 LYS HB2 H 1 1.695 0.01 . 2 . 60 . . 9 LYS HB2 . 25735 1 61 . 1 1 9 9 LYS HB3 H 1 1.575 0.01 . 2 . 61 . . 9 LYS HB3 . 25735 1 62 . 1 1 9 9 LYS HG2 H 1 1.273 0.01 . 2 . 62 . . 9 LYS HG2 . 25735 1 63 . 1 1 9 9 LYS HG3 H 1 1.577 0.01 . 2 . 63 . . 9 LYS HG3 . 25735 1 64 . 1 1 9 9 LYS HD2 H 1 1.699 0.01 . 2 . 64 . . 9 LYS HD2 . 25735 1 65 . 1 1 9 9 LYS HD3 H 1 1.527 0.01 . 2 . 65 . . 9 LYS HD3 . 25735 1 66 . 1 1 9 9 LYS HE2 H 1 2.929 0.01 . 1 . 66 . . 9 LYS HE2 . 25735 1 67 . 1 1 9 9 LYS HE3 H 1 2.929 0.01 . 1 . 67 . . 9 LYS HE3 . 25735 1 68 . 1 1 9 9 LYS C C 13 176.460 0.10 . 1 . 58 . . 9 LYS C . 25735 1 69 . 1 1 9 9 LYS CA C 13 54.330 0.10 . 1 . 56 . . 9 LYS CA . 25735 1 70 . 1 1 9 9 LYS CB C 13 35.030 0.10 . 1 . 59 . . 9 LYS CB . 25735 1 71 . 1 1 9 9 LYS N N 15 125.340 0.10 . 1 . 54 . . 9 LYS N . 25735 1 72 . 1 1 10 10 CYS H H 1 8.982 0.01 . 1 . 69 . . 10 CYS H . 25735 1 73 . 1 1 10 10 CYS HA H 1 4.797 0.01 . 1 . 71 . . 10 CYS HA . 25735 1 74 . 1 1 10 10 CYS HB2 H 1 3.416 0.01 . 1 . 74 . . 10 CYS HB2 . 25735 1 75 . 1 1 10 10 CYS HB3 H 1 2.966 0.01 . 1 . 75 . . 10 CYS HB3 . 25735 1 76 . 1 1 10 10 CYS C C 13 174.950 0.10 . 1 . 72 . . 10 CYS C . 25735 1 77 . 1 1 10 10 CYS CA C 13 58.000 0.10 . 1 . 70 . . 10 CYS CA . 25735 1 78 . 1 1 10 10 CYS CB C 13 30.860 0.10 . 1 . 73 . . 10 CYS CB . 25735 1 79 . 1 1 10 10 CYS N N 15 129.830 0.10 . 1 . 68 . . 10 CYS N . 25735 1 80 . 1 1 11 11 PRO HA H 1 4.551 0.01 . 1 . 77 . . 11 PRO HA . 25735 1 81 . 1 1 11 11 PRO HB2 H 1 2.438 0.01 . 2 . 80 . . 11 PRO HB2 . 25735 1 82 . 1 1 11 11 PRO HB3 H 1 2.025 0.01 . 2 . 81 . . 11 PRO HB3 . 25735 1 83 . 1 1 11 11 PRO HG2 H 1 2.246 0.01 . 2 . 82 . . 11 PRO HG2 . 25735 1 84 . 1 1 11 11 PRO HG3 H 1 2.029 0.01 . 2 . 83 . . 11 PRO HG3 . 25735 1 85 . 1 1 11 11 PRO HD2 H 1 4.085 0.01 . 2 . 84 . . 11 PRO HD2 . 25735 1 86 . 1 1 11 11 PRO HD3 H 1 4.439 0.01 . 2 . 85 . . 11 PRO HD3 . 25735 1 87 . 1 1 11 11 PRO C C 13 177.240 0.10 . 1 . 78 . . 11 PRO C . 25735 1 88 . 1 1 11 11 PRO CA C 13 64.110 0.10 . 1 . 76 . . 11 PRO CA . 25735 1 89 . 1 1 11 11 PRO CB C 13 32.100 0.10 . 1 . 79 . . 11 PRO CB . 25735 1 90 . 1 1 12 12 LEU H H 1 9.370 0.01 . 1 . 87 . . 12 LEU H . 25735 1 91 . 1 1 12 12 LEU HA H 1 4.377 0.01 . 1 . 89 . . 12 LEU HA . 25735 1 92 . 1 1 12 12 LEU HB2 H 1 0.861 0.01 . 1 . 92 . . 12 LEU HB2 . 25735 1 93 . 1 1 12 12 LEU HB3 H 1 0.924 0.01 . 1 . 93 . . 12 LEU HB3 . 25735 1 94 . 1 1 12 12 LEU HG H 1 1.362 0.01 . 1 . 94 . . 12 LEU HG . 25735 1 95 . 1 1 12 12 LEU HD11 H 1 0.741 0.01 . 2 . 95 . . 12 LEU HD11 . 25735 1 96 . 1 1 12 12 LEU HD12 H 1 0.741 0.01 . 2 . 95 . . 12 LEU HD12 . 25735 1 97 . 1 1 12 12 LEU HD13 H 1 0.741 0.01 . 2 . 95 . . 12 LEU HD13 . 25735 1 98 . 1 1 12 12 LEU HD21 H 1 0.710 0.01 . 2 . 96 . . 12 LEU HD21 . 25735 1 99 . 1 1 12 12 LEU HD22 H 1 0.710 0.01 . 2 . 96 . . 12 LEU HD22 . 25735 1 100 . 1 1 12 12 LEU HD23 H 1 0.710 0.01 . 2 . 96 . . 12 LEU HD23 . 25735 1 101 . 1 1 12 12 LEU C C 13 176.350 0.10 . 1 . 90 . . 12 LEU C . 25735 1 102 . 1 1 12 12 LEU CA C 13 54.730 0.10 . 1 . 88 . . 12 LEU CA . 25735 1 103 . 1 1 12 12 LEU CB C 13 43.160 0.10 . 1 . 91 . . 12 LEU CB . 25735 1 104 . 1 1 12 12 LEU N N 15 121.840 0.10 . 1 . 86 . . 12 LEU N . 25735 1 105 . 1 1 13 13 CYS H H 1 7.828 0.01 . 1 . 98 . . 13 CYS H . 25735 1 106 . 1 1 13 13 CYS HA H 1 4.919 0.01 . 1 . 100 . . 13 CYS HA . 25735 1 107 . 1 1 13 13 CYS HB2 H 1 2.839 0.01 . 1 . 103 . . 13 CYS HB2 . 25735 1 108 . 1 1 13 13 CYS HB3 H 1 3.316 0.01 . 1 . 104 . . 13 CYS HB3 . 25735 1 109 . 1 1 13 13 CYS C C 13 173.560 0.10 . 1 . 101 . . 13 CYS C . 25735 1 110 . 1 1 13 13 CYS CA C 13 58.410 0.10 . 1 . 99 . . 13 CYS CA . 25735 1 111 . 1 1 13 13 CYS CB C 13 30.630 0.10 . 1 . 102 . . 13 CYS CB . 25735 1 112 . 1 1 13 13 CYS N N 15 119.590 0.10 . 1 . 97 . . 13 CYS N . 25735 1 113 . 1 1 14 14 GLU H H 1 8.140 0.01 . 1 . 106 . . 14 GLU H . 25735 1 114 . 1 1 14 14 GLU HA H 1 4.153 0.01 . 1 . 108 . . 14 GLU HA . 25735 1 115 . 1 1 14 14 GLU HB2 H 1 2.111 0.01 . 1 . 111 . . 14 GLU HB2 . 25735 1 116 . 1 1 14 14 GLU HB3 H 1 2.111 0.01 . 1 . 112 . . 14 GLU HB3 . 25735 1 117 . 1 1 14 14 GLU HG2 H 1 2.204 0.01 . 1 . 113 . . 14 GLU HG2 . 25735 1 118 . 1 1 14 14 GLU HG3 H 1 2.204 0.01 . 1 . 114 . . 14 GLU HG3 . 25735 1 119 . 1 1 14 14 GLU C C 13 175.900 0.10 . 1 . 109 . . 14 GLU C . 25735 1 120 . 1 1 14 14 GLU CA C 13 58.180 0.10 . 1 . 107 . . 14 GLU CA . 25735 1 121 . 1 1 14 14 GLU CB C 13 29.050 0.10 . 1 . 110 . . 14 GLU CB . 25735 1 122 . 1 1 14 14 GLU N N 15 114.200 0.10 . 1 . 105 . . 14 GLU N . 25735 1 123 . 1 1 15 15 LEU H H 1 8.437 0.01 . 1 . 116 . . 15 LEU H . 25735 1 124 . 1 1 15 15 LEU HA H 1 3.834 0.01 . 1 . 118 . . 15 LEU HA . 25735 1 125 . 1 1 15 15 LEU HB2 H 1 0.952 0.01 . 1 . 121 . . 15 LEU HB2 . 25735 1 126 . 1 1 15 15 LEU HB3 H 1 1.379 0.01 . 1 . 122 . . 15 LEU HB3 . 25735 1 127 . 1 1 15 15 LEU HG H 1 1.040 0.01 . 1 . 123 . . 15 LEU HG . 25735 1 128 . 1 1 15 15 LEU HD11 H 1 0.544 0.01 . 2 . 124 . . 15 LEU HD11 . 25735 1 129 . 1 1 15 15 LEU HD12 H 1 0.544 0.01 . 2 . 124 . . 15 LEU HD12 . 25735 1 130 . 1 1 15 15 LEU HD13 H 1 0.544 0.01 . 2 . 124 . . 15 LEU HD13 . 25735 1 131 . 1 1 15 15 LEU HD21 H 1 0.236 0.01 . 2 . 125 . . 15 LEU HD21 . 25735 1 132 . 1 1 15 15 LEU HD22 H 1 0.236 0.01 . 2 . 125 . . 15 LEU HD22 . 25735 1 133 . 1 1 15 15 LEU HD23 H 1 0.236 0.01 . 2 . 125 . . 15 LEU HD23 . 25735 1 134 . 1 1 15 15 LEU C C 13 174.750 0.10 . 1 . 119 . . 15 LEU C . 25735 1 135 . 1 1 15 15 LEU CA C 13 56.890 0.10 . 1 . 117 . . 15 LEU CA . 25735 1 136 . 1 1 15 15 LEU CB C 13 42.830 0.10 . 1 . 120 . . 15 LEU CB . 25735 1 137 . 1 1 15 15 LEU N N 15 124.460 0.10 . 1 . 115 . . 15 LEU N . 25735 1 138 . 1 1 16 16 MET H H 1 7.709 0.01 . 1 . 127 . . 16 MET H . 25735 1 139 . 1 1 16 16 MET HA H 1 4.992 0.01 . 1 . 129 . . 16 MET HA . 25735 1 140 . 1 1 16 16 MET HB2 H 1 1.740 0.01 . 1 . 132 . . 16 MET HB2 . 25735 1 141 . 1 1 16 16 MET HB3 H 1 1.740 0.01 . 1 . 133 . . 16 MET HB3 . 25735 1 142 . 1 1 16 16 MET HG2 H 1 2.445 0.01 . 2 . 134 . . 16 MET HG2 . 25735 1 143 . 1 1 16 16 MET HG3 H 1 2.335 0.01 . 2 . 135 . . 16 MET HG3 . 25735 1 144 . 1 1 16 16 MET HE1 H 1 1.819 0.01 . 1 . 136 . . 16 MET HE1 . 25735 1 145 . 1 1 16 16 MET HE2 H 1 1.819 0.01 . 1 . 136 . . 16 MET HE2 . 25735 1 146 . 1 1 16 16 MET HE3 H 1 1.819 0.01 . 1 . 136 . . 16 MET HE3 . 25735 1 147 . 1 1 16 16 MET C C 13 175.530 0.10 . 1 . 130 . . 16 MET C . 25735 1 148 . 1 1 16 16 MET CA C 13 53.280 0.10 . 1 . 128 . . 16 MET CA . 25735 1 149 . 1 1 16 16 MET CB C 13 34.590 0.10 . 1 . 131 . . 16 MET CB . 25735 1 150 . 1 1 16 16 MET N N 15 120.570 0.10 . 1 . 126 . . 16 MET N . 25735 1 151 . 1 1 17 17 PHE H H 1 9.036 0.01 . 1 . 138 . . 17 PHE H . 25735 1 152 . 1 1 17 17 PHE HA H 1 4.511 0.01 . 1 . 140 . . 17 PHE HA . 25735 1 153 . 1 1 17 17 PHE HB2 H 1 2.416 0.01 . 1 . 143 . . 17 PHE HB2 . 25735 1 154 . 1 1 17 17 PHE HB3 H 1 2.551 0.01 . 1 . 144 . . 17 PHE HB3 . 25735 1 155 . 1 1 17 17 PHE HD1 H 1 6.569 0.01 . 1 . 146 . . 17 PHE HD1 . 25735 1 156 . 1 1 17 17 PHE HD2 H 1 6.569 0.01 . 1 . 147 . . 17 PHE HD2 . 25735 1 157 . 1 1 17 17 PHE HE1 H 1 6.807 0.01 . 1 . 148 . . 17 PHE HE1 . 25735 1 158 . 1 1 17 17 PHE HE2 H 1 6.807 0.01 . 1 . 149 . . 17 PHE HE2 . 25735 1 159 . 1 1 17 17 PHE HZ H 1 6.426 0.01 . 1 . 145 . . 17 PHE HZ . 25735 1 160 . 1 1 17 17 PHE C C 13 172.660 0.10 . 1 . 141 . . 17 PHE C . 25735 1 161 . 1 1 17 17 PHE CA C 13 55.440 0.10 . 1 . 139 . . 17 PHE CA . 25735 1 162 . 1 1 17 17 PHE CB C 13 39.680 0.10 . 1 . 142 . . 17 PHE CB . 25735 1 163 . 1 1 17 17 PHE N N 15 122.580 0.10 . 1 . 137 . . 17 PHE N . 25735 1 164 . 1 1 18 18 PRO HA H 1 4.385 0.01 . 1 . 150 . . 18 PRO HA . 25735 1 165 . 1 1 18 18 PRO HB2 H 1 1.999 0.01 . 2 . 151 . . 18 PRO HB2 . 25735 1 166 . 1 1 18 18 PRO HB3 H 1 2.316 0.01 . 2 . 152 . . 18 PRO HB3 . 25735 1 167 . 1 1 18 18 PRO HG2 H 1 2.093 0.01 . 2 . 153 . . 18 PRO HG2 . 25735 1 168 . 1 1 18 18 PRO HG3 H 1 2.126 0.01 . 2 . 154 . . 18 PRO HG3 . 25735 1 169 . 1 1 18 18 PRO HD2 H 1 3.723 0.01 . 2 . 155 . . 18 PRO HD2 . 25735 1 170 . 1 1 18 18 PRO HD3 H 1 3.511 0.01 . 2 . 156 . . 18 PRO HD3 . 25735 1 171 . 1 1 19 19 PRO HA H 1 4.172 0.01 . 1 . 158 . . 19 PRO HA . 25735 1 172 . 1 1 19 19 PRO HB2 H 1 2.104 0.01 . 2 . 161 . . 19 PRO HB2 . 25735 1 173 . 1 1 19 19 PRO HB3 H 1 1.765 0.01 . 2 . 162 . . 19 PRO HB3 . 25735 1 174 . 1 1 19 19 PRO HG2 H 1 1.637 0.01 . 2 . 163 . . 19 PRO HG2 . 25735 1 175 . 1 1 19 19 PRO HG3 H 1 1.896 0.01 . 2 . 164 . . 19 PRO HG3 . 25735 1 176 . 1 1 19 19 PRO HD2 H 1 3.446 0.01 . 2 . 165 . . 19 PRO HD2 . 25735 1 177 . 1 1 19 19 PRO HD3 H 1 3.071 0.01 . 2 . 166 . . 19 PRO HD3 . 25735 1 178 . 1 1 19 19 PRO C C 13 176.900 0.10 . 1 . 159 . . 19 PRO C . 25735 1 179 . 1 1 19 19 PRO CA C 13 63.950 0.10 . 1 . 157 . . 19 PRO CA . 25735 1 180 . 1 1 19 19 PRO CB C 13 31.680 0.10 . 1 . 160 . . 19 PRO CB . 25735 1 181 . 1 1 20 20 ASN H H 1 8.352 0.01 . 1 . 168 . . 20 ASN H . 25735 1 182 . 1 1 20 20 ASN HA H 1 4.509 0.01 . 1 . 170 . . 20 ASN HA . 25735 1 183 . 1 1 20 20 ASN HB2 H 1 2.798 0.01 . 2 . 173 . . 20 ASN HB2 . 25735 1 184 . 1 1 20 20 ASN HB3 H 1 2.926 0.01 . 2 . 174 . . 20 ASN HB3 . 25735 1 185 . 1 1 20 20 ASN HD21 H 1 6.868 0.01 . 1 . 176 . . 20 ASN HD21 . 25735 1 186 . 1 1 20 20 ASN HD22 H 1 7.576 0.01 . 1 . 177 . . 20 ASN HD22 . 25735 1 187 . 1 1 20 20 ASN C C 13 174.650 0.10 . 1 . 171 . . 20 ASN C . 25735 1 188 . 1 1 20 20 ASN CA C 13 52.790 0.10 . 1 . 169 . . 20 ASN CA . 25735 1 189 . 1 1 20 20 ASN CB C 13 37.030 0.10 . 1 . 172 . . 20 ASN CB . 25735 1 190 . 1 1 20 20 ASN N N 15 113.630 0.10 . 1 . 167 . . 20 ASN N . 25735 1 191 . 1 1 20 20 ASN ND2 N 15 112.830 0.10 . 1 . 175 . . 20 ASN ND2 . 25735 1 192 . 1 1 21 21 TYR H H 1 7.683 0.01 . 1 . 179 . . 21 TYR H . 25735 1 193 . 1 1 21 21 TYR HA H 1 4.160 0.01 . 1 . 181 . . 21 TYR HA . 25735 1 194 . 1 1 21 21 TYR HB2 H 1 2.700 0.01 . 1 . 184 . . 21 TYR HB2 . 25735 1 195 . 1 1 21 21 TYR HB3 H 1 3.255 0.01 . 1 . 185 . . 21 TYR HB3 . 25735 1 196 . 1 1 21 21 TYR HD1 H 1 6.990 0.01 . 1 . 186 . . 21 TYR HD1 . 25735 1 197 . 1 1 21 21 TYR HD2 H 1 6.990 0.01 . 1 . 187 . . 21 TYR HD2 . 25735 1 198 . 1 1 21 21 TYR HE1 H 1 6.544 0.01 . 1 . 188 . . 21 TYR HE1 . 25735 1 199 . 1 1 21 21 TYR HE2 H 1 6.544 0.01 . 1 . 189 . . 21 TYR HE2 . 25735 1 200 . 1 1 21 21 TYR C C 13 174.850 0.10 . 1 . 182 . . 21 TYR C . 25735 1 201 . 1 1 21 21 TYR CA C 13 58.940 0.10 . 1 . 180 . . 21 TYR CA . 25735 1 202 . 1 1 21 21 TYR CB C 13 39.290 0.10 . 1 . 183 . . 21 TYR CB . 25735 1 203 . 1 1 21 21 TYR N N 15 121.560 0.10 . 1 . 178 . . 21 TYR N . 25735 1 204 . 1 1 22 22 ASP H H 1 7.816 0.01 . 1 . 191 . . 22 ASP H . 25735 1 205 . 1 1 22 22 ASP HA H 1 4.226 0.01 . 1 . 193 . . 22 ASP HA . 25735 1 206 . 1 1 22 22 ASP HB2 H 1 2.283 0.01 . 2 . 196 . . 22 ASP HB2 . 25735 1 207 . 1 1 22 22 ASP HB3 H 1 2.429 0.01 . 2 . 197 . . 22 ASP HB3 . 25735 1 208 . 1 1 22 22 ASP C C 13 176.420 0.10 . 1 . 194 . . 22 ASP C . 25735 1 209 . 1 1 22 22 ASP CA C 13 54.850 0.10 . 1 . 192 . . 22 ASP CA . 25735 1 210 . 1 1 22 22 ASP CB C 13 42.170 0.10 . 1 . 195 . . 22 ASP CB . 25735 1 211 . 1 1 22 22 ASP N N 15 126.060 0.10 . 1 . 190 . . 22 ASP N . 25735 1 212 . 1 1 23 23 GLN H H 1 8.893 0.01 . 1 . 199 . . 23 GLN H . 25735 1 213 . 1 1 23 23 GLN HA H 1 3.952 0.01 . 1 . 201 . . 23 GLN HA . 25735 1 214 . 1 1 23 23 GLN HB2 H 1 1.959 0.01 . 2 . 204 . . 23 GLN HB2 . 25735 1 215 . 1 1 23 23 GLN HB3 H 1 2.197 0.01 . 2 . 205 . . 23 GLN HB3 . 25735 1 216 . 1 1 23 23 GLN HG2 H 1 2.426 0.01 . 1 . 206 . . 23 GLN HG2 . 25735 1 217 . 1 1 23 23 GLN HG3 H 1 2.426 0.01 . 1 . 207 . . 23 GLN HG3 . 25735 1 218 . 1 1 23 23 GLN HE21 H 1 6.765 0.01 . 1 . 209 . . 23 GLN HE21 . 25735 1 219 . 1 1 23 23 GLN HE22 H 1 8.110 0.01 . 1 . 210 . . 23 GLN HE22 . 25735 1 220 . 1 1 23 23 GLN C C 13 177.910 0.10 . 1 . 202 . . 23 GLN C . 25735 1 221 . 1 1 23 23 GLN CA C 13 58.750 0.10 . 1 . 200 . . 23 GLN CA . 25735 1 222 . 1 1 23 23 GLN CB C 13 27.740 0.10 . 1 . 203 . . 23 GLN CB . 25735 1 223 . 1 1 23 23 GLN N N 15 128.010 0.10 . 1 . 198 . . 23 GLN N . 25735 1 224 . 1 1 23 23 GLN NE2 N 15 112.330 0.10 . 1 . 208 . . 23 GLN NE2 . 25735 1 225 . 1 1 24 24 SER H H 1 8.439 0.01 . 1 . 212 . . 24 SER H . 25735 1 226 . 1 1 24 24 SER HA H 1 4.277 0.01 . 1 . 214 . . 24 SER HA . 25735 1 227 . 1 1 24 24 SER HB2 H 1 3.926 0.01 . 1 . 217 . . 24 SER HB2 . 25735 1 228 . 1 1 24 24 SER HB3 H 1 3.926 0.01 . 1 . 218 . . 24 SER HB3 . 25735 1 229 . 1 1 24 24 SER C C 13 177.380 0.10 . 1 . 215 . . 24 SER C . 25735 1 230 . 1 1 24 24 SER CA C 13 61.810 0.10 . 1 . 213 . . 24 SER CA . 25735 1 231 . 1 1 24 24 SER CB C 13 61.880 0.10 . 1 . 216 . . 24 SER CB . 25735 1 232 . 1 1 24 24 SER N N 15 115.380 0.10 . 1 . 211 . . 24 SER N . 25735 1 233 . 1 1 25 25 LYS H H 1 7.760 0.01 . 1 . 220 . . 25 LYS H . 25735 1 234 . 1 1 25 25 LYS HA H 1 4.162 0.01 . 1 . 222 . . 25 LYS HA . 25735 1 235 . 1 1 25 25 LYS HB2 H 1 1.893 0.01 . 2 . 225 . . 25 LYS HB2 . 25735 1 236 . 1 1 25 25 LYS HB3 H 1 1.791 0.01 . 2 . 226 . . 25 LYS HB3 . 25735 1 237 . 1 1 25 25 LYS HG2 H 1 1.463 0.01 . 2 . 227 . . 25 LYS HG2 . 25735 1 238 . 1 1 25 25 LYS HG3 H 1 1.390 0.01 . 2 . 228 . . 25 LYS HG3 . 25735 1 239 . 1 1 25 25 LYS HD2 H 1 1.599 0.01 . 2 . 229 . . 25 LYS HD2 . 25735 1 240 . 1 1 25 25 LYS HD3 H 1 1.509 0.01 . 2 . 230 . . 25 LYS HD3 . 25735 1 241 . 1 1 25 25 LYS HE2 H 1 2.890 0.01 . 2 . 231 . . 25 LYS HE2 . 25735 1 242 . 1 1 25 25 LYS HE3 H 1 2.941 0.01 . 2 . 232 . . 25 LYS HE3 . 25735 1 243 . 1 1 25 25 LYS C C 13 180.020 0.10 . 1 . 223 . . 25 LYS C . 25735 1 244 . 1 1 25 25 LYS CA C 13 58.300 0.10 . 1 . 221 . . 25 LYS CA . 25735 1 245 . 1 1 25 25 LYS CB C 13 31.500 0.10 . 1 . 224 . . 25 LYS CB . 25735 1 246 . 1 1 25 25 LYS N N 15 123.090 0.10 . 1 . 219 . . 25 LYS N . 25735 1 247 . 1 1 26 26 PHE H H 1 8.404 0.01 . 1 . 234 . . 26 PHE H . 25735 1 248 . 1 1 26 26 PHE HA H 1 3.819 0.01 . 1 . 236 . . 26 PHE HA . 25735 1 249 . 1 1 26 26 PHE HB2 H 1 3.243 0.01 . 1 . 239 . . 26 PHE HB2 . 25735 1 250 . 1 1 26 26 PHE HB3 H 1 2.743 0.01 . 1 . 240 . . 26 PHE HB3 . 25735 1 251 . 1 1 26 26 PHE HD1 H 1 6.444 0.01 . 1 . 242 . . 26 PHE HD1 . 25735 1 252 . 1 1 26 26 PHE HD2 H 1 6.444 0.01 . 1 . 243 . . 26 PHE HD2 . 25735 1 253 . 1 1 26 26 PHE HE1 H 1 7.089 0.01 . 1 . 244 . . 26 PHE HE1 . 25735 1 254 . 1 1 26 26 PHE HE2 H 1 7.089 0.01 . 1 . 245 . . 26 PHE HE2 . 25735 1 255 . 1 1 26 26 PHE HZ H 1 7.243 0.01 . 1 . 241 . . 26 PHE HZ . 25735 1 256 . 1 1 26 26 PHE C C 13 176.440 0.10 . 1 . 237 . . 26 PHE C . 25735 1 257 . 1 1 26 26 PHE CA C 13 61.540 0.10 . 1 . 235 . . 26 PHE CA . 25735 1 258 . 1 1 26 26 PHE CB C 13 38.980 0.10 . 1 . 238 . . 26 PHE CB . 25735 1 259 . 1 1 26 26 PHE N N 15 123.840 0.10 . 1 . 233 . . 26 PHE N . 25735 1 260 . 1 1 27 27 GLU H H 1 8.506 0.01 . 1 . 247 . . 27 GLU H . 25735 1 261 . 1 1 27 27 GLU HA H 1 3.696 0.01 . 1 . 249 . . 27 GLU HA . 25735 1 262 . 1 1 27 27 GLU HB2 H 1 2.028 0.01 . 2 . 252 . . 27 GLU HB2 . 25735 1 263 . 1 1 27 27 GLU HB3 H 1 2.113 0.01 . 2 . 253 . . 27 GLU HB3 . 25735 1 264 . 1 1 27 27 GLU HG2 H 1 2.377 0.01 . 2 . 254 . . 27 GLU HG2 . 25735 1 265 . 1 1 27 27 GLU HG3 H 1 2.699 0.01 . 2 . 255 . . 27 GLU HG3 . 25735 1 266 . 1 1 27 27 GLU C C 13 178.910 0.10 . 1 . 250 . . 27 GLU C . 25735 1 267 . 1 1 27 27 GLU CA C 13 59.640 0.10 . 1 . 248 . . 27 GLU CA . 25735 1 268 . 1 1 27 27 GLU CB C 13 28.700 0.10 . 1 . 251 . . 27 GLU CB . 25735 1 269 . 1 1 27 27 GLU N N 15 118.760 0.10 . 1 . 246 . . 27 GLU N . 25735 1 270 . 1 1 28 28 GLU H H 1 7.972 0.01 . 1 . 257 . . 28 GLU H . 25735 1 271 . 1 1 28 28 GLU HA H 1 3.929 0.01 . 1 . 259 . . 28 GLU HA . 25735 1 272 . 1 1 28 28 GLU HB2 H 1 2.057 0.01 . 2 . 262 . . 28 GLU HB2 . 25735 1 273 . 1 1 28 28 GLU HB3 H 1 2.139 0.01 . 2 . 263 . . 28 GLU HB3 . 25735 1 274 . 1 1 28 28 GLU HG2 H 1 2.397 0.01 . 1 . 264 . . 28 GLU HG2 . 25735 1 275 . 1 1 28 28 GLU HG3 H 1 2.397 0.01 . 1 . 265 . . 28 GLU HG3 . 25735 1 276 . 1 1 28 28 GLU C C 13 179.210 0.10 . 1 . 260 . . 28 GLU C . 25735 1 277 . 1 1 28 28 GLU CA C 13 59.080 0.10 . 1 . 258 . . 28 GLU CA . 25735 1 278 . 1 1 28 28 GLU CB C 13 29.740 0.10 . 1 . 261 . . 28 GLU CB . 25735 1 279 . 1 1 28 28 GLU N N 15 118.860 0.10 . 1 . 256 . . 28 GLU N . 25735 1 280 . 1 1 29 29 HIS H H 1 7.779 0.01 . 1 . 267 . . 29 HIS H . 25735 1 281 . 1 1 29 29 HIS HA H 1 4.128 0.01 . 1 . 269 . . 29 HIS HA . 25735 1 282 . 1 1 29 29 HIS HB2 H 1 3.454 0.01 . 1 . 272 . . 29 HIS HB2 . 25735 1 283 . 1 1 29 29 HIS HB3 H 1 3.315 0.01 . 1 . 273 . . 29 HIS HB3 . 25735 1 284 . 1 1 29 29 HIS HD2 H 1 7.077 0.01 . 1 . 274 . . 29 HIS HD2 . 25735 1 285 . 1 1 29 29 HIS HE1 H 1 7.782 0.01 . 1 . 275 . . 29 HIS HE1 . 25735 1 286 . 1 1 29 29 HIS C C 13 178.410 0.10 . 1 . 270 . . 29 HIS C . 25735 1 287 . 1 1 29 29 HIS CA C 13 60.150 0.10 . 1 . 268 . . 29 HIS CA . 25735 1 288 . 1 1 29 29 HIS CB C 13 26.870 0.10 . 1 . 271 . . 29 HIS CB . 25735 1 289 . 1 1 29 29 HIS N N 15 118.190 0.10 . 1 . 266 . . 29 HIS N . 25735 1 290 . 1 1 30 30 VAL H H 1 8.172 0.01 . 1 . 277 . . 30 VAL H . 25735 1 291 . 1 1 30 30 VAL HA H 1 3.373 0.01 . 1 . 279 . . 30 VAL HA . 25735 1 292 . 1 1 30 30 VAL HB H 1 1.966 0.01 . 1 . 282 . . 30 VAL HB . 25735 1 293 . 1 1 30 30 VAL HG11 H 1 0.964 0.01 . 2 . 283 . . 30 VAL HG11 . 25735 1 294 . 1 1 30 30 VAL HG12 H 1 0.964 0.01 . 2 . 283 . . 30 VAL HG12 . 25735 1 295 . 1 1 30 30 VAL HG13 H 1 0.964 0.01 . 2 . 283 . . 30 VAL HG13 . 25735 1 296 . 1 1 30 30 VAL HG21 H 1 0.784 0.01 . 2 . 284 . . 30 VAL HG21 . 25735 1 297 . 1 1 30 30 VAL HG22 H 1 0.784 0.01 . 2 . 284 . . 30 VAL HG22 . 25735 1 298 . 1 1 30 30 VAL HG23 H 1 0.784 0.01 . 2 . 284 . . 30 VAL HG23 . 25735 1 299 . 1 1 30 30 VAL C C 13 178.320 0.10 . 1 . 280 . . 30 VAL C . 25735 1 300 . 1 1 30 30 VAL CA C 13 67.660 0.10 . 1 . 278 . . 30 VAL CA . 25735 1 301 . 1 1 30 30 VAL CB C 13 31.520 0.10 . 1 . 281 . . 30 VAL CB . 25735 1 302 . 1 1 30 30 VAL N N 15 122.350 0.10 . 1 . 276 . . 30 VAL N . 25735 1 303 . 1 1 31 31 GLU H H 1 7.966 0.01 . 1 . 286 . . 31 GLU H . 25735 1 304 . 1 1 31 31 GLU HA H 1 3.788 0.01 . 1 . 288 . . 31 GLU HA . 25735 1 305 . 1 1 31 31 GLU HB2 H 1 1.896 0.01 . 1 . 291 . . 31 GLU HB2 . 25735 1 306 . 1 1 31 31 GLU HB3 H 1 1.896 0.01 . 1 . 292 . . 31 GLU HB3 . 25735 1 307 . 1 1 31 31 GLU HG2 H 1 2.243 0.01 . 2 . 293 . . 31 GLU HG2 . 25735 1 308 . 1 1 31 31 GLU HG3 H 1 2.040 0.01 . 2 . 294 . . 31 GLU HG3 . 25735 1 309 . 1 1 31 31 GLU C C 13 178.040 0.10 . 1 . 289 . . 31 GLU C . 25735 1 310 . 1 1 31 31 GLU CA C 13 58.070 0.10 . 1 . 287 . . 31 GLU CA . 25735 1 311 . 1 1 31 31 GLU CB C 13 29.330 0.10 . 1 . 290 . . 31 GLU CB . 25735 1 312 . 1 1 31 31 GLU N N 15 116.060 0.10 . 1 . 285 . . 31 GLU N . 25735 1 313 . 1 1 32 32 SER H H 1 7.560 0.01 . 1 . 296 . . 32 SER H . 25735 1 314 . 1 1 32 32 SER HA H 1 4.208 0.01 . 1 . 298 . . 32 SER HA . 25735 1 315 . 1 1 32 32 SER HB2 H 1 3.854 0.01 . 2 . 301 . . 32 SER HB2 . 25735 1 316 . 1 1 32 32 SER HB3 H 1 3.822 0.01 . 2 . 302 . . 32 SER HB3 . 25735 1 317 . 1 1 32 32 SER HG H 1 5.812 0.01 . 1 . 303 . . 32 SER HG . 25735 1 318 . 1 1 32 32 SER C C 13 174.750 0.10 . 1 . 299 . . 32 SER C . 25735 1 319 . 1 1 32 32 SER CA C 13 60.340 0.10 . 1 . 297 . . 32 SER CA . 25735 1 320 . 1 1 32 32 SER CB C 13 62.690 0.10 . 1 . 300 . . 32 SER CB . 25735 1 321 . 1 1 32 32 SER N N 15 115.480 0.10 . 1 . 295 . . 32 SER N . 25735 1 322 . 1 1 33 33 HIS H H 1 7.254 0.01 . 1 . 305 . . 33 HIS H . 25735 1 323 . 1 1 33 33 HIS HA H 1 4.399 0.01 . 1 . 307 . . 33 HIS HA . 25735 1 324 . 1 1 33 33 HIS HB2 H 1 2.951 0.01 . 1 . 310 . . 33 HIS HB2 . 25735 1 325 . 1 1 33 33 HIS HB3 H 1 3.044 0.01 . 1 . 311 . . 33 HIS HB3 . 25735 1 326 . 1 1 33 33 HIS HD2 H 1 6.731 0.01 . 1 . 312 . . 33 HIS HD2 . 25735 1 327 . 1 1 33 33 HIS HE1 H 1 7.883 0.01 . 1 . 313 . . 33 HIS HE1 . 25735 1 328 . 1 1 33 33 HIS C C 13 175.440 0.10 . 1 . 308 . . 33 HIS C . 25735 1 329 . 1 1 33 33 HIS CA C 13 56.980 0.10 . 1 . 306 . . 33 HIS CA . 25735 1 330 . 1 1 33 33 HIS CB C 13 29.050 0.10 . 1 . 309 . . 33 HIS CB . 25735 1 331 . 1 1 33 33 HIS N N 15 118.660 0.10 . 1 . 304 . . 33 HIS N . 25735 1 332 . 1 1 34 34 TRP H H 1 7.960 0.01 . 1 . 315 . . 34 TRP H . 25735 1 333 . 1 1 34 34 TRP HA H 1 4.305 0.01 . 1 . 317 . . 34 TRP HA . 25735 1 334 . 1 1 34 34 TRP HB2 H 1 3.124 0.01 . 2 . 320 . . 34 TRP HB2 . 25735 1 335 . 1 1 34 34 TRP HB3 H 1 3.104 0.01 . 2 . 321 . . 34 TRP HB3 . 25735 1 336 . 1 1 34 34 TRP HD1 H 1 7.254 0.01 . 1 . 322 . . 34 TRP HD1 . 25735 1 337 . 1 1 34 34 TRP HE1 H 1 10.045 0.01 . 1 . 324 . . 34 TRP HE1 . 25735 1 338 . 1 1 34 34 TRP HE3 H 1 7.337 0.01 . 1 . 325 . . 34 TRP HE3 . 25735 1 339 . 1 1 34 34 TRP HZ2 H 1 7.410 0.01 . 1 . 326 . . 34 TRP HZ2 . 25735 1 340 . 1 1 34 34 TRP HZ3 H 1 6.901 0.01 . 1 . 327 . . 34 TRP HZ3 . 25735 1 341 . 1 1 34 34 TRP HH2 H 1 7.133 0.01 . 1 . 328 . . 34 TRP HH2 . 25735 1 342 . 1 1 34 34 TRP C C 13 175.600 0.10 . 1 . 318 . . 34 TRP C . 25735 1 343 . 1 1 34 34 TRP CA C 13 58.320 0.10 . 1 . 316 . . 34 TRP CA . 25735 1 344 . 1 1 34 34 TRP CB C 13 29.070 0.10 . 1 . 319 . . 34 TRP CB . 25735 1 345 . 1 1 34 34 TRP N N 15 121.160 0.10 . 1 . 314 . . 34 TRP N . 25735 1 346 . 1 1 34 34 TRP NE1 N 15 128.830 0.10 . 1 . 323 . . 34 TRP NE1 . 25735 1 347 . 1 1 35 35 LYS H H 1 8.603 0.01 . 1 . 330 . . 35 LYS H . 25735 1 348 . 1 1 35 35 LYS HA H 1 4.322 0.01 . 1 . 332 . . 35 LYS HA . 25735 1 349 . 1 1 35 35 LYS HB2 H 1 0.831 0.01 . 1 . 335 . . 35 LYS HB2 . 25735 1 350 . 1 1 35 35 LYS HB3 H 1 1.267 0.01 . 1 . 336 . . 35 LYS HB3 . 25735 1 351 . 1 1 35 35 LYS HG2 H 1 0.864 0.01 . 1 . 337 . . 35 LYS HG2 . 25735 1 352 . 1 1 35 35 LYS HG3 H 1 0.864 0.01 . 1 . 338 . . 35 LYS HG3 . 25735 1 353 . 1 1 35 35 LYS HD2 H 1 1.077 0.01 . 2 . 339 . . 35 LYS HD2 . 25735 1 354 . 1 1 35 35 LYS HD3 H 1 1.160 0.01 . 2 . 340 . . 35 LYS HD3 . 25735 1 355 . 1 1 35 35 LYS HE2 H 1 2.651 0.01 . 1 . 341 . . 35 LYS HE2 . 25735 1 356 . 1 1 35 35 LYS HE3 H 1 2.651 0.01 . 1 . 342 . . 35 LYS HE3 . 25735 1 357 . 1 1 35 35 LYS C C 13 175.210 0.10 . 1 . 333 . . 35 LYS C . 25735 1 358 . 1 1 35 35 LYS CA C 13 55.340 0.10 . 1 . 331 . . 35 LYS CA . 25735 1 359 . 1 1 35 35 LYS CB C 13 33.220 0.10 . 1 . 334 . . 35 LYS CB . 25735 1 360 . 1 1 35 35 LYS N N 15 123.010 0.10 . 1 . 329 . . 35 LYS N . 25735 1 361 . 1 1 36 36 VAL H H 1 8.337 0.01 . 1 . 344 . . 36 VAL H . 25735 1 362 . 1 1 36 36 VAL HA H 1 4.897 0.01 . 1 . 346 . . 36 VAL HA . 25735 1 363 . 1 1 36 36 VAL HB H 1 1.910 0.01 . 1 . 349 . . 36 VAL HB . 25735 1 364 . 1 1 36 36 VAL HG11 H 1 0.833 0.01 . 2 . 350 . . 36 VAL HG11 . 25735 1 365 . 1 1 36 36 VAL HG12 H 1 0.833 0.01 . 2 . 350 . . 36 VAL HG12 . 25735 1 366 . 1 1 36 36 VAL HG13 H 1 0.833 0.01 . 2 . 350 . . 36 VAL HG13 . 25735 1 367 . 1 1 36 36 VAL HG21 H 1 0.862 0.01 . 2 . 351 . . 36 VAL HG21 . 25735 1 368 . 1 1 36 36 VAL HG22 H 1 0.862 0.01 . 2 . 351 . . 36 VAL HG22 . 25735 1 369 . 1 1 36 36 VAL HG23 H 1 0.862 0.01 . 2 . 351 . . 36 VAL HG23 . 25735 1 370 . 1 1 36 36 VAL C C 13 176.300 0.10 . 1 . 347 . . 36 VAL C . 25735 1 371 . 1 1 36 36 VAL CA C 13 60.230 0.10 . 1 . 345 . . 36 VAL CA . 25735 1 372 . 1 1 36 36 VAL CB C 13 34.350 0.10 . 1 . 348 . . 36 VAL CB . 25735 1 373 . 1 1 36 36 VAL N N 15 122.510 0.10 . 1 . 343 . . 36 VAL N . 25735 1 374 . 1 1 37 37 CYS H H 1 9.159 0.01 . 1 . 353 . . 37 CYS H . 25735 1 375 . 1 1 37 37 CYS HA H 1 4.876 0.01 . 1 . 355 . . 37 CYS HA . 25735 1 376 . 1 1 37 37 CYS HB2 H 1 3.471 0.01 . 1 . 358 . . 37 CYS HB2 . 25735 1 377 . 1 1 37 37 CYS HB3 H 1 3.026 0.01 . 1 . 359 . . 37 CYS HB3 . 25735 1 378 . 1 1 37 37 CYS C C 13 175.460 0.10 . 1 . 356 . . 37 CYS C . 25735 1 379 . 1 1 37 37 CYS CA C 13 57.500 0.10 . 1 . 354 . . 37 CYS CA . 25735 1 380 . 1 1 37 37 CYS CB C 13 30.530 0.10 . 1 . 357 . . 37 CYS CB . 25735 1 381 . 1 1 37 37 CYS N N 15 130.400 0.10 . 1 . 352 . . 37 CYS N . 25735 1 382 . 1 1 38 38 PRO HA H 1 4.567 0.01 . 1 . 361 . . 38 PRO HA . 25735 1 383 . 1 1 38 38 PRO HB2 H 1 2.443 0.01 . 2 . 364 . . 38 PRO HB2 . 25735 1 384 . 1 1 38 38 PRO HB3 H 1 2.082 0.01 . 2 . 365 . . 38 PRO HB3 . 25735 1 385 . 1 1 38 38 PRO HG2 H 1 2.004 0.01 . 2 . 366 . . 38 PRO HG2 . 25735 1 386 . 1 1 38 38 PRO HG3 H 1 2.279 0.01 . 2 . 367 . . 38 PRO HG3 . 25735 1 387 . 1 1 38 38 PRO HD2 H 1 4.226 0.01 . 2 . 368 . . 38 PRO HD2 . 25735 1 388 . 1 1 38 38 PRO HD3 H 1 4.386 0.01 . 2 . 369 . . 38 PRO HD3 . 25735 1 389 . 1 1 38 38 PRO C C 13 176.930 0.10 . 1 . 362 . . 38 PRO C . 25735 1 390 . 1 1 38 38 PRO CA C 13 64.100 0.10 . 1 . 360 . . 38 PRO CA . 25735 1 391 . 1 1 38 38 PRO CB C 13 32.190 0.10 . 1 . 363 . . 38 PRO CB . 25735 1 392 . 1 1 39 39 MET H H 1 9.063 0.01 . 1 . 371 . . 39 MET H . 25735 1 393 . 1 1 39 39 MET HA H 1 4.514 0.01 . 1 . 373 . . 39 MET HA . 25735 1 394 . 1 1 39 39 MET HB2 H 1 1.361 0.01 . 2 . 376 . . 39 MET HB2 . 25735 1 395 . 1 1 39 39 MET HB3 H 1 1.036 0.01 . 2 . 377 . . 39 MET HB3 . 25735 1 396 . 1 1 39 39 MET HG2 H 1 2.189 0.01 . 2 . 378 . . 39 MET HG2 . 25735 1 397 . 1 1 39 39 MET HG3 H 1 2.263 0.01 . 2 . 379 . . 39 MET HG3 . 25735 1 398 . 1 1 39 39 MET HE1 H 1 1.852 0.01 . 1 . 380 . . 39 MET HE1 . 25735 1 399 . 1 1 39 39 MET HE2 H 1 1.852 0.01 . 1 . 380 . . 39 MET HE2 . 25735 1 400 . 1 1 39 39 MET HE3 H 1 1.852 0.01 . 1 . 380 . . 39 MET HE3 . 25735 1 401 . 1 1 39 39 MET C C 13 176.370 0.10 . 1 . 374 . . 39 MET C . 25735 1 402 . 1 1 39 39 MET CA C 13 55.690 0.10 . 1 . 372 . . 39 MET CA . 25735 1 403 . 1 1 39 39 MET CB C 13 32.250 0.10 . 1 . 375 . . 39 MET CB . 25735 1 404 . 1 1 39 39 MET N N 15 119.160 0.10 . 1 . 370 . . 39 MET N . 25735 1 405 . 1 1 40 40 CYS H H 1 8.064 0.01 . 1 . 382 . . 40 CYS H . 25735 1 406 . 1 1 40 40 CYS HA H 1 4.996 0.01 . 1 . 384 . . 40 CYS HA . 25735 1 407 . 1 1 40 40 CYS HB2 H 1 2.661 0.01 . 1 . 387 . . 40 CYS HB2 . 25735 1 408 . 1 1 40 40 CYS HB3 H 1 3.409 0.01 . 1 . 388 . . 40 CYS HB3 . 25735 1 409 . 1 1 40 40 CYS C C 13 175.190 0.10 . 1 . 385 . . 40 CYS C . 25735 1 410 . 1 1 40 40 CYS CA C 13 58.420 0.10 . 1 . 383 . . 40 CYS CA . 25735 1 411 . 1 1 40 40 CYS CB C 13 31.490 0.10 . 1 . 386 . . 40 CYS CB . 25735 1 412 . 1 1 40 40 CYS N N 15 118.430 0.10 . 1 . 381 . . 40 CYS N . 25735 1 413 . 1 1 41 41 SER H H 1 7.900 0.01 . 1 . 390 . . 41 SER H . 25735 1 414 . 1 1 41 41 SER HA H 1 4.277 0.01 . 1 . 392 . . 41 SER HA . 25735 1 415 . 1 1 41 41 SER HB2 H 1 3.954 0.01 . 2 . 395 . . 41 SER HB2 . 25735 1 416 . 1 1 41 41 SER HB3 H 1 4.111 0.01 . 2 . 396 . . 41 SER HB3 . 25735 1 417 . 1 1 41 41 SER C C 13 173.100 0.10 . 1 . 393 . . 41 SER C . 25735 1 418 . 1 1 41 41 SER CA C 13 60.110 0.10 . 1 . 391 . . 41 SER CA . 25735 1 419 . 1 1 41 41 SER CB C 13 62.040 0.10 . 1 . 394 . . 41 SER CB . 25735 1 420 . 1 1 41 41 SER N N 15 113.400 0.10 . 1 . 389 . . 41 SER N . 25735 1 421 . 1 1 42 42 GLU H H 1 8.488 0.01 . 1 . 398 . . 42 GLU H . 25735 1 422 . 1 1 42 42 GLU HA H 1 3.883 0.01 . 1 . 400 . . 42 GLU HA . 25735 1 423 . 1 1 42 42 GLU HB2 H 1 1.968 0.01 . 2 . 403 . . 42 GLU HB2 . 25735 1 424 . 1 1 42 42 GLU HB3 H 1 1.326 0.01 . 2 . 404 . . 42 GLU HB3 . 25735 1 425 . 1 1 42 42 GLU HG2 H 1 1.782 0.01 . 2 . 405 . . 42 GLU HG2 . 25735 1 426 . 1 1 42 42 GLU HG3 H 1 1.526 0.01 . 2 . 406 . . 42 GLU HG3 . 25735 1 427 . 1 1 42 42 GLU C C 13 174.310 0.10 . 1 . 401 . . 42 GLU C . 25735 1 428 . 1 1 42 42 GLU CA C 13 58.340 0.10 . 1 . 399 . . 42 GLU CA . 25735 1 429 . 1 1 42 42 GLU CB C 13 29.680 0.10 . 1 . 402 . . 42 GLU CB . 25735 1 430 . 1 1 42 42 GLU N N 15 125.080 0.10 . 1 . 397 . . 42 GLU N . 25735 1 431 . 1 1 43 43 GLN H H 1 8.024 0.01 . 1 . 408 . . 43 GLN H . 25735 1 432 . 1 1 43 43 GLN HA H 1 5.020 0.01 . 1 . 410 . . 43 GLN HA . 25735 1 433 . 1 1 43 43 GLN HB2 H 1 1.747 0.01 . 2 . 413 . . 43 GLN HB2 . 25735 1 434 . 1 1 43 43 GLN HB3 H 1 1.874 0.01 . 2 . 414 . . 43 GLN HB3 . 25735 1 435 . 1 1 43 43 GLN HG2 H 1 2.292 0.01 . 2 . 415 . . 43 GLN HG2 . 25735 1 436 . 1 1 43 43 GLN HG3 H 1 2.091 0.01 . 2 . 416 . . 43 GLN HG3 . 25735 1 437 . 1 1 43 43 GLN HE21 H 1 6.436 0.01 . 1 . 418 . . 43 GLN HE21 . 25735 1 438 . 1 1 43 43 GLN HE22 H 1 7.076 0.01 . 1 . 419 . . 43 GLN HE22 . 25735 1 439 . 1 1 43 43 GLN C C 13 175.180 0.10 . 1 . 411 . . 43 GLN C . 25735 1 440 . 1 1 43 43 GLN CA C 13 54.260 0.10 . 1 . 409 . . 43 GLN CA . 25735 1 441 . 1 1 43 43 GLN CB C 13 31.230 0.10 . 1 . 412 . . 43 GLN CB . 25735 1 442 . 1 1 43 43 GLN N N 15 121.870 0.10 . 1 . 407 . . 43 GLN N . 25735 1 443 . 1 1 43 43 GLN NE2 N 15 110.980 0.10 . 1 . 417 . . 43 GLN NE2 . 25735 1 444 . 1 1 44 44 PHE H H 1 9.312 0.01 . 1 . 421 . . 44 PHE H . 25735 1 445 . 1 1 44 44 PHE HA H 1 4.659 0.01 . 1 . 423 . . 44 PHE HA . 25735 1 446 . 1 1 44 44 PHE HB2 H 1 2.355 0.01 . 1 . 426 . . 44 PHE HB2 . 25735 1 447 . 1 1 44 44 PHE HB3 H 1 2.425 0.01 . 1 . 427 . . 44 PHE HB3 . 25735 1 448 . 1 1 44 44 PHE HD1 H 1 6.671 0.01 . 1 . 429 . . 44 PHE HD1 . 25735 1 449 . 1 1 44 44 PHE HD2 H 1 6.671 0.01 . 1 . 430 . . 44 PHE HD2 . 25735 1 450 . 1 1 44 44 PHE HE1 H 1 6.774 0.01 . 1 . 431 . . 44 PHE HE1 . 25735 1 451 . 1 1 44 44 PHE HE2 H 1 6.774 0.01 . 1 . 432 . . 44 PHE HE2 . 25735 1 452 . 1 1 44 44 PHE HZ H 1 6.132 0.01 . 1 . 428 . . 44 PHE HZ . 25735 1 453 . 1 1 44 44 PHE C C 13 172.070 0.10 . 1 . 424 . . 44 PHE C . 25735 1 454 . 1 1 44 44 PHE CA C 13 54.940 0.10 . 1 . 422 . . 44 PHE CA . 25735 1 455 . 1 1 44 44 PHE CB C 13 39.670 0.10 . 1 . 425 . . 44 PHE CB . 25735 1 456 . 1 1 44 44 PHE N N 15 122.850 0.10 . 1 . 420 . . 44 PHE N . 25735 1 457 . 1 1 45 45 PRO HA H 1 3.523 0.01 . 1 . 434 . . 45 PRO HA . 25735 1 458 . 1 1 45 45 PRO HB2 H 1 1.795 0.01 . 2 . 435 . . 45 PRO HB2 . 25735 1 459 . 1 1 45 45 PRO HB3 H 1 1.889 0.01 . 2 . 436 . . 45 PRO HB3 . 25735 1 460 . 1 1 45 45 PRO HG2 H 1 1.920 0.01 . 2 . 437 . . 45 PRO HG2 . 25735 1 461 . 1 1 45 45 PRO HG3 H 1 1.930 0.01 . 2 . 438 . . 45 PRO HG3 . 25735 1 462 . 1 1 45 45 PRO HD2 H 1 3.649 0.01 . 2 . 440 . . 45 PRO HD2 . 25735 1 463 . 1 1 45 45 PRO HD3 H 1 3.458 0.01 . 2 . 441 . . 45 PRO HD3 . 25735 1 464 . 1 1 45 45 PRO CA C 13 61.140 0.10 . 1 . 433 . . 45 PRO CA . 25735 1 465 . 1 1 45 45 PRO CD C 13 48.390 0.10 . 1 . 439 . . 45 PRO CD . 25735 1 466 . 1 1 46 46 PRO HA H 1 4.137 0.01 . 1 . 443 . . 46 PRO HA . 25735 1 467 . 1 1 46 46 PRO HB2 H 1 2.094 0.01 . 2 . 446 . . 46 PRO HB2 . 25735 1 468 . 1 1 46 46 PRO HB3 H 1 1.712 0.01 . 2 . 447 . . 46 PRO HB3 . 25735 1 469 . 1 1 46 46 PRO HG2 H 1 1.711 0.01 . 2 . 448 . . 46 PRO HG2 . 25735 1 470 . 1 1 46 46 PRO HG3 H 1 1.410 0.01 . 2 . 449 . . 46 PRO HG3 . 25735 1 471 . 1 1 46 46 PRO HD2 H 1 3.135 0.01 . 2 . 450 . . 46 PRO HD2 . 25735 1 472 . 1 1 46 46 PRO HD3 H 1 2.397 0.01 . 2 . 451 . . 46 PRO HD3 . 25735 1 473 . 1 1 46 46 PRO C C 13 176.590 0.10 . 1 . 444 . . 46 PRO C . 25735 1 474 . 1 1 46 46 PRO CA C 13 64.330 0.10 . 1 . 442 . . 46 PRO CA . 25735 1 475 . 1 1 46 46 PRO CB C 13 31.760 0.10 . 1 . 445 . . 46 PRO CB . 25735 1 476 . 1 1 47 47 ASP H H 1 8.015 0.01 . 1 . 453 . . 47 ASP H . 25735 1 477 . 1 1 47 47 ASP HA H 1 4.449 0.01 . 1 . 455 . . 47 ASP HA . 25735 1 478 . 1 1 47 47 ASP HB2 H 1 2.752 0.01 . 2 . 458 . . 47 ASP HB2 . 25735 1 479 . 1 1 47 47 ASP HB3 H 1 2.496 0.01 . 2 . 459 . . 47 ASP HB3 . 25735 1 480 . 1 1 47 47 ASP C C 13 175.760 0.10 . 1 . 456 . . 47 ASP C . 25735 1 481 . 1 1 47 47 ASP CA C 13 52.680 0.10 . 1 . 454 . . 47 ASP CA . 25735 1 482 . 1 1 47 47 ASP CB C 13 39.330 0.10 . 1 . 457 . . 47 ASP CB . 25735 1 483 . 1 1 47 47 ASP N N 15 113.300 0.10 . 1 . 452 . . 47 ASP N . 25735 1 484 . 1 1 48 48 TYR H H 1 7.807 0.01 . 1 . 461 . . 48 TYR H . 25735 1 485 . 1 1 48 48 TYR HA H 1 4.174 0.01 . 1 . 463 . . 48 TYR HA . 25735 1 486 . 1 1 48 48 TYR HB2 H 1 2.743 0.01 . 1 . 466 . . 48 TYR HB2 . 25735 1 487 . 1 1 48 48 TYR HB3 H 1 3.141 0.01 . 1 . 467 . . 48 TYR HB3 . 25735 1 488 . 1 1 48 48 TYR HD1 H 1 7.002 0.01 . 1 . 468 . . 48 TYR HD1 . 25735 1 489 . 1 1 48 48 TYR HD2 H 1 7.002 0.01 . 1 . 469 . . 48 TYR HD2 . 25735 1 490 . 1 1 48 48 TYR HE1 H 1 6.556 0.01 . 1 . 470 . . 48 TYR HE1 . 25735 1 491 . 1 1 48 48 TYR HE2 H 1 6.556 0.01 . 1 . 471 . . 48 TYR HE2 . 25735 1 492 . 1 1 48 48 TYR C C 13 175.080 0.10 . 1 . 464 . . 48 TYR C . 25735 1 493 . 1 1 48 48 TYR CA C 13 58.590 0.10 . 1 . 462 . . 48 TYR CA . 25735 1 494 . 1 1 48 48 TYR CB C 13 39.120 0.10 . 1 . 465 . . 48 TYR CB . 25735 1 495 . 1 1 48 48 TYR N N 15 122.500 0.10 . 1 . 460 . . 48 TYR N . 25735 1 496 . 1 1 49 49 ASP H H 1 8.031 0.01 . 1 . 473 . . 49 ASP H . 25735 1 497 . 1 1 49 49 ASP HA H 1 4.282 0.01 . 1 . 475 . . 49 ASP HA . 25735 1 498 . 1 1 49 49 ASP HB2 H 1 2.518 0.01 . 2 . 478 . . 49 ASP HB2 . 25735 1 499 . 1 1 49 49 ASP HB3 H 1 2.457 0.01 . 2 . 479 . . 49 ASP HB3 . 25735 1 500 . 1 1 49 49 ASP C C 13 176.930 0.10 . 1 . 476 . . 49 ASP C . 25735 1 501 . 1 1 49 49 ASP CA C 13 54.620 0.10 . 1 . 474 . . 49 ASP CA . 25735 1 502 . 1 1 49 49 ASP CB C 13 42.230 0.10 . 1 . 477 . . 49 ASP CB . 25735 1 503 . 1 1 49 49 ASP N N 15 125.390 0.10 . 1 . 472 . . 49 ASP N . 25735 1 504 . 1 1 50 50 GLN H H 1 8.890 0.01 . 1 . 481 . . 50 GLN H . 25735 1 505 . 1 1 50 50 GLN HA H 1 3.959 0.01 . 1 . 483 . . 50 GLN HA . 25735 1 506 . 1 1 50 50 GLN HB2 H 1 1.962 0.01 . 2 . 486 . . 50 GLN HB2 . 25735 1 507 . 1 1 50 50 GLN HB3 H 1 2.210 0.01 . 2 . 487 . . 50 GLN HB3 . 25735 1 508 . 1 1 50 50 GLN HG2 H 1 2.427 0.01 . 2 . 488 . . 50 GLN HG2 . 25735 1 509 . 1 1 50 50 GLN HG3 H 1 2.472 0.01 . 2 . 489 . . 50 GLN HG3 . 25735 1 510 . 1 1 50 50 GLN HE21 H 1 6.836 0.01 . 1 . 491 . . 50 GLN HE21 . 25735 1 511 . 1 1 50 50 GLN HE22 H 1 8.125 0.01 . 1 . 492 . . 50 GLN HE22 . 25735 1 512 . 1 1 50 50 GLN C C 13 177.720 0.10 . 1 . 484 . . 50 GLN C . 25735 1 513 . 1 1 50 50 GLN CA C 13 58.650 0.10 . 1 . 482 . . 50 GLN CA . 25735 1 514 . 1 1 50 50 GLN CB C 13 28.110 0.10 . 1 . 485 . . 50 GLN CB . 25735 1 515 . 1 1 50 50 GLN N N 15 127.000 0.10 . 1 . 480 . . 50 GLN N . 25735 1 516 . 1 1 50 50 GLN NE2 N 15 112.200 0.10 . 1 . 490 . . 50 GLN NE2 . 25735 1 517 . 1 1 51 51 GLN H H 1 8.389 0.01 . 1 . 494 . . 51 GLN H . 25735 1 518 . 1 1 51 51 GLN HA H 1 4.132 0.01 . 1 . 496 . . 51 GLN HA . 25735 1 519 . 1 1 51 51 GLN HB2 H 1 2.196 0.01 . 2 . 499 . . 51 GLN HB2 . 25735 1 520 . 1 1 51 51 GLN HB3 H 1 2.070 0.01 . 2 . 500 . . 51 GLN HB3 . 25735 1 521 . 1 1 51 51 GLN HG2 H 1 2.431 0.01 . 2 . 501 . . 51 GLN HG2 . 25735 1 522 . 1 1 51 51 GLN HG3 H 1 2.343 0.01 . 2 . 502 . . 51 GLN HG3 . 25735 1 523 . 1 1 51 51 GLN HE21 H 1 6.867 0.01 . 1 . 504 . . 51 GLN HE21 . 25735 1 524 . 1 1 51 51 GLN HE22 H 1 7.702 0.01 . 1 . 505 . . 51 GLN HE22 . 25735 1 525 . 1 1 51 51 GLN C C 13 178.990 0.10 . 1 . 497 . . 51 GLN C . 25735 1 526 . 1 1 51 51 GLN CA C 13 58.970 0.10 . 1 . 495 . . 51 GLN CA . 25735 1 527 . 1 1 51 51 GLN CB C 13 28.200 0.10 . 1 . 498 . . 51 GLN CB . 25735 1 528 . 1 1 51 51 GLN N N 15 117.640 0.10 . 1 . 493 . . 51 GLN N . 25735 1 529 . 1 1 51 51 GLN NE2 N 15 112.930 0.10 . 1 . 503 . . 51 GLN NE2 . 25735 1 530 . 1 1 52 52 VAL H H 1 7.869 0.01 . 1 . 507 . . 52 VAL H . 25735 1 531 . 1 1 52 52 VAL HA H 1 3.535 0.01 . 1 . 509 . . 52 VAL HA . 25735 1 532 . 1 1 52 52 VAL HB H 1 2.040 0.01 . 1 . 512 . . 52 VAL HB . 25735 1 533 . 1 1 52 52 VAL HG11 H 1 1.007 0.01 . 2 . 513 . . 52 VAL HG11 . 25735 1 534 . 1 1 52 52 VAL HG12 H 1 1.007 0.01 . 2 . 513 . . 52 VAL HG12 . 25735 1 535 . 1 1 52 52 VAL HG13 H 1 1.007 0.01 . 2 . 513 . . 52 VAL HG13 . 25735 1 536 . 1 1 52 52 VAL HG21 H 1 0.948 0.01 . 2 . 514 . . 52 VAL HG21 . 25735 1 537 . 1 1 52 52 VAL HG22 H 1 0.948 0.01 . 2 . 514 . . 52 VAL HG22 . 25735 1 538 . 1 1 52 52 VAL HG23 H 1 0.948 0.01 . 2 . 514 . . 52 VAL HG23 . 25735 1 539 . 1 1 52 52 VAL C C 13 179.260 0.10 . 1 . 510 . . 52 VAL C . 25735 1 540 . 1 1 52 52 VAL CA C 13 66.310 0.10 . 1 . 508 . . 52 VAL CA . 25735 1 541 . 1 1 52 52 VAL CB C 13 31.360 0.10 . 1 . 511 . . 52 VAL CB . 25735 1 542 . 1 1 52 52 VAL N N 15 122.280 0.10 . 1 . 506 . . 52 VAL N . 25735 1 543 . 1 1 53 53 PHE H H 1 8.309 0.01 . 1 . 516 . . 53 PHE H . 25735 1 544 . 1 1 53 53 PHE HA H 1 3.755 0.01 . 1 . 518 . . 53 PHE HA . 25735 1 545 . 1 1 53 53 PHE HB2 H 1 3.120 0.01 . 1 . 521 . . 53 PHE HB2 . 25735 1 546 . 1 1 53 53 PHE HB3 H 1 2.770 0.01 . 1 . 522 . . 53 PHE HB3 . 25735 1 547 . 1 1 53 53 PHE HD1 H 1 6.556 0.01 . 1 . 524 . . 53 PHE HD1 . 25735 1 548 . 1 1 53 53 PHE HD2 H 1 6.556 0.01 . 1 . 525 . . 53 PHE HD2 . 25735 1 549 . 1 1 53 53 PHE HE1 H 1 7.115 0.01 . 1 . 526 . . 53 PHE HE1 . 25735 1 550 . 1 1 53 53 PHE HE2 H 1 7.115 0.01 . 1 . 527 . . 53 PHE HE2 . 25735 1 551 . 1 1 53 53 PHE HZ H 1 7.219 0.01 . 1 . 523 . . 53 PHE HZ . 25735 1 552 . 1 1 53 53 PHE C C 13 176.400 0.10 . 1 . 519 . . 53 PHE C . 25735 1 553 . 1 1 53 53 PHE CA C 13 61.350 0.10 . 1 . 517 . . 53 PHE CA . 25735 1 554 . 1 1 53 53 PHE CB C 13 38.870 0.10 . 1 . 520 . . 53 PHE CB . 25735 1 555 . 1 1 53 53 PHE N N 15 122.090 0.10 . 1 . 515 . . 53 PHE N . 25735 1 556 . 1 1 54 54 GLU H H 1 8.614 0.01 . 1 . 529 . . 54 GLU H . 25735 1 557 . 1 1 54 54 GLU HA H 1 3.661 0.01 . 1 . 531 . . 54 GLU HA . 25735 1 558 . 1 1 54 54 GLU HB2 H 1 2.017 0.01 . 2 . 534 . . 54 GLU HB2 . 25735 1 559 . 1 1 54 54 GLU HB3 H 1 2.110 0.01 . 2 . 535 . . 54 GLU HB3 . 25735 1 560 . 1 1 54 54 GLU HG2 H 1 2.355 0.01 . 2 . 536 . . 54 GLU HG2 . 25735 1 561 . 1 1 54 54 GLU HG3 H 1 2.692 0.01 . 2 . 537 . . 54 GLU HG3 . 25735 1 562 . 1 1 54 54 GLU C C 13 179.470 0.10 . 1 . 532 . . 54 GLU C . 25735 1 563 . 1 1 54 54 GLU CA C 13 59.730 0.10 . 1 . 530 . . 54 GLU CA . 25735 1 564 . 1 1 54 54 GLU CB C 13 28.850 0.10 . 1 . 533 . . 54 GLU CB . 25735 1 565 . 1 1 54 54 GLU N N 15 118.670 0.10 . 1 . 528 . . 54 GLU N . 25735 1 566 . 1 1 55 55 ARG H H 1 7.999 0.01 . 1 . 539 . . 55 ARG H . 25735 1 567 . 1 1 55 55 ARG HA H 1 3.990 0.01 . 1 . 541 . . 55 ARG HA . 25735 1 568 . 1 1 55 55 ARG HB2 H 1 1.928 0.01 . 2 . 544 . . 55 ARG HB2 . 25735 1 569 . 1 1 55 55 ARG HB3 H 1 1.859 0.01 . 2 . 545 . . 55 ARG HB3 . 25735 1 570 . 1 1 55 55 ARG HG2 H 1 1.769 0.01 . 2 . 546 . . 55 ARG HG2 . 25735 1 571 . 1 1 55 55 ARG HG3 H 1 1.604 0.01 . 2 . 547 . . 55 ARG HG3 . 25735 1 572 . 1 1 55 55 ARG HD2 H 1 3.129 0.01 . 2 . 548 . . 55 ARG HD2 . 25735 1 573 . 1 1 55 55 ARG HD3 H 1 3.186 0.01 . 2 . 549 . . 55 ARG HD3 . 25735 1 574 . 1 1 55 55 ARG C C 13 178.850 0.10 . 1 . 542 . . 55 ARG C . 25735 1 575 . 1 1 55 55 ARG CA C 13 59.010 0.10 . 1 . 540 . . 55 ARG CA . 25735 1 576 . 1 1 55 55 ARG CB C 13 29.610 0.10 . 1 . 543 . . 55 ARG CB . 25735 1 577 . 1 1 55 55 ARG N N 15 119.030 0.10 . 1 . 538 . . 55 ARG N . 25735 1 578 . 1 1 56 56 HIS H H 1 7.898 0.01 . 1 . 551 . . 56 HIS H . 25735 1 579 . 1 1 56 56 HIS HA H 1 4.093 0.01 . 1 . 553 . . 56 HIS HA . 25735 1 580 . 1 1 56 56 HIS HB2 H 1 3.514 0.01 . 1 . 556 . . 56 HIS HB2 . 25735 1 581 . 1 1 56 56 HIS HB3 H 1 3.212 0.01 . 1 . 557 . . 56 HIS HB3 . 25735 1 582 . 1 1 56 56 HIS HD2 H 1 6.888 0.01 . 1 . 558 . . 56 HIS HD2 . 25735 1 583 . 1 1 56 56 HIS HE1 H 1 7.926 0.01 . 1 . 559 . . 56 HIS HE1 . 25735 1 584 . 1 1 56 56 HIS C C 13 178.070 0.10 . 1 . 554 . . 56 HIS C . 25735 1 585 . 1 1 56 56 HIS CA C 13 60.140 0.10 . 1 . 552 . . 56 HIS CA . 25735 1 586 . 1 1 56 56 HIS CB C 13 26.620 0.10 . 1 . 555 . . 56 HIS CB . 25735 1 587 . 1 1 56 56 HIS N N 15 119.440 0.10 . 1 . 550 . . 56 HIS N . 25735 1 588 . 1 1 57 57 VAL H H 1 8.128 0.01 . 1 . 561 . . 57 VAL H . 25735 1 589 . 1 1 57 57 VAL HA H 1 3.421 0.01 . 1 . 563 . . 57 VAL HA . 25735 1 590 . 1 1 57 57 VAL HB H 1 1.973 0.01 . 1 . 566 . . 57 VAL HB . 25735 1 591 . 1 1 57 57 VAL HG11 H 1 1.008 0.01 . 2 . 567 . . 57 VAL HG11 . 25735 1 592 . 1 1 57 57 VAL HG12 H 1 1.008 0.01 . 2 . 567 . . 57 VAL HG12 . 25735 1 593 . 1 1 57 57 VAL HG13 H 1 1.008 0.01 . 2 . 567 . . 57 VAL HG13 . 25735 1 594 . 1 1 57 57 VAL HG21 H 1 0.784 0.01 . 2 . 568 . . 57 VAL HG21 . 25735 1 595 . 1 1 57 57 VAL HG22 H 1 0.784 0.01 . 2 . 568 . . 57 VAL HG22 . 25735 1 596 . 1 1 57 57 VAL HG23 H 1 0.784 0.01 . 2 . 568 . . 57 VAL HG23 . 25735 1 597 . 1 1 57 57 VAL C C 13 177.750 0.10 . 1 . 564 . . 57 VAL C . 25735 1 598 . 1 1 57 57 VAL CA C 13 67.190 0.10 . 1 . 562 . . 57 VAL CA . 25735 1 599 . 1 1 57 57 VAL CB C 13 31.500 0.10 . 1 . 565 . . 57 VAL CB . 25735 1 600 . 1 1 57 57 VAL N N 15 121.340 0.10 . 1 . 560 . . 57 VAL N . 25735 1 601 . 1 1 58 58 GLN H H 1 7.689 0.01 . 1 . 570 . . 58 GLN H . 25735 1 602 . 1 1 58 58 GLN HA H 1 3.989 0.01 . 1 . 572 . . 58 GLN HA . 25735 1 603 . 1 1 58 58 GLN HB2 H 1 2.102 0.01 . 1 . 575 . . 58 GLN HB2 . 25735 1 604 . 1 1 58 58 GLN HB3 H 1 2.102 0.01 . 1 . 576 . . 58 GLN HB3 . 25735 1 605 . 1 1 58 58 GLN HG2 H 1 2.480 0.01 . 2 . 577 . . 58 GLN HG2 . 25735 1 606 . 1 1 58 58 GLN HG3 H 1 2.450 0.01 . 2 . 578 . . 58 GLN HG3 . 25735 1 607 . 1 1 58 58 GLN HE21 H 1 6.745 0.01 . 1 . 580 . . 58 GLN HE21 . 25735 1 608 . 1 1 58 58 GLN HE22 H 1 7.602 0.01 . 1 . 581 . . 58 GLN HE22 . 25735 1 609 . 1 1 58 58 GLN C C 13 178.670 0.10 . 1 . 573 . . 58 GLN C . 25735 1 610 . 1 1 58 58 GLN CA C 13 57.670 0.10 . 1 . 571 . . 58 GLN CA . 25735 1 611 . 1 1 58 58 GLN CB C 13 28.050 0.10 . 1 . 574 . . 58 GLN CB . 25735 1 612 . 1 1 58 58 GLN N N 15 114.930 0.10 . 1 . 569 . . 58 GLN N . 25735 1 613 . 1 1 58 58 GLN NE2 N 15 112.600 0.10 . 1 . 579 . . 58 GLN NE2 . 25735 1 614 . 1 1 59 59 THR H H 1 7.622 0.01 . 1 . 583 . . 59 THR H . 25735 1 615 . 1 1 59 59 THR HA H 1 4.075 0.01 . 1 . 585 . . 59 THR HA . 25735 1 616 . 1 1 59 59 THR HB H 1 3.971 0.01 . 1 . 588 . . 59 THR HB . 25735 1 617 . 1 1 59 59 THR HG1 H 1 5.186 0.01 . 1 . 589 . . 59 THR HG1 . 25735 1 618 . 1 1 59 59 THR HG21 H 1 1.260 0.01 . 1 . 590 . . 59 THR HG21 . 25735 1 619 . 1 1 59 59 THR HG22 H 1 1.260 0.01 . 1 . 590 . . 59 THR HG22 . 25735 1 620 . 1 1 59 59 THR HG23 H 1 1.260 0.01 . 1 . 590 . . 59 THR HG23 . 25735 1 621 . 1 1 59 59 THR C C 13 176.280 0.10 . 1 . 586 . . 59 THR C . 25735 1 622 . 1 1 59 59 THR CA C 13 64.980 0.10 . 1 . 584 . . 59 THR CA . 25735 1 623 . 1 1 59 59 THR CB C 13 68.980 0.10 . 1 . 587 . . 59 THR CB . 25735 1 624 . 1 1 59 59 THR N N 15 112.040 0.10 . 1 . 582 . . 59 THR N . 25735 1 625 . 1 1 60 60 HIS H H 1 7.217 0.01 . 1 . 592 . . 60 HIS H . 25735 1 626 . 1 1 60 60 HIS HA H 1 4.332 0.01 . 1 . 594 . . 60 HIS HA . 25735 1 627 . 1 1 60 60 HIS HB2 H 1 2.810 0.01 . 1 . 597 . . 60 HIS HB2 . 25735 1 628 . 1 1 60 60 HIS HB3 H 1 2.853 0.01 . 1 . 598 . . 60 HIS HB3 . 25735 1 629 . 1 1 60 60 HIS HD2 H 1 6.751 0.01 . 1 . 599 . . 60 HIS HD2 . 25735 1 630 . 1 1 60 60 HIS HE1 H 1 7.888 0.01 . 1 . 600 . . 60 HIS HE1 . 25735 1 631 . 1 1 60 60 HIS C C 13 175.080 0.10 . 1 . 595 . . 60 HIS C . 25735 1 632 . 1 1 60 60 HIS CA C 13 56.830 0.10 . 1 . 593 . . 60 HIS CA . 25735 1 633 . 1 1 60 60 HIS CB C 13 28.070 0.10 . 1 . 596 . . 60 HIS CB . 25735 1 634 . 1 1 60 60 HIS N N 15 117.300 0.10 . 1 . 591 . . 60 HIS N . 25735 1 635 . 1 1 61 61 PHE H H 1 7.630 0.01 . 1 . 602 . . 61 PHE H . 25735 1 636 . 1 1 61 61 PHE HA H 1 4.649 0.01 . 1 . 604 . . 61 PHE HA . 25735 1 637 . 1 1 61 61 PHE HB2 H 1 3.305 0.01 . 1 . 607 . . 61 PHE HB2 . 25735 1 638 . 1 1 61 61 PHE HB3 H 1 2.910 0.01 . 1 . 608 . . 61 PHE HB3 . 25735 1 639 . 1 1 61 61 PHE HD1 H 1 7.278 0.01 . 1 . 609 . . 61 PHE HD1 . 25735 1 640 . 1 1 61 61 PHE HD2 H 1 7.278 0.01 . 1 . 610 . . 61 PHE HD2 . 25735 1 641 . 1 1 61 61 PHE HE1 H 1 7.259 0.01 . 1 . 611 . . 61 PHE HE1 . 25735 1 642 . 1 1 61 61 PHE HE2 H 1 7.259 0.01 . 1 . 612 . . 61 PHE HE2 . 25735 1 643 . 1 1 61 61 PHE C C 13 175.550 0.10 . 1 . 605 . . 61 PHE C . 25735 1 644 . 1 1 61 61 PHE CA C 13 57.570 0.10 . 1 . 603 . . 61 PHE CA . 25735 1 645 . 1 1 61 61 PHE CB C 13 39.430 0.10 . 1 . 606 . . 61 PHE CB . 25735 1 646 . 1 1 61 61 PHE N N 15 118.020 0.10 . 1 . 601 . . 61 PHE N . 25735 1 647 . 1 1 62 62 ASP H H 1 7.922 0.01 . 1 . 614 . . 62 ASP H . 25735 1 648 . 1 1 62 62 ASP HA H 1 4.575 0.01 . 1 . 616 . . 62 ASP HA . 25735 1 649 . 1 1 62 62 ASP HB2 H 1 2.593 0.01 . 2 . 619 . . 62 ASP HB2 . 25735 1 650 . 1 1 62 62 ASP HB3 H 1 2.687 0.01 . 2 . 620 . . 62 ASP HB3 . 25735 1 651 . 1 1 62 62 ASP C C 13 176.060 0.10 . 1 . 617 . . 62 ASP C . 25735 1 652 . 1 1 62 62 ASP CA C 13 54.710 0.10 . 1 . 615 . . 62 ASP CA . 25735 1 653 . 1 1 62 62 ASP CB C 13 41.050 0.10 . 1 . 618 . . 62 ASP CB . 25735 1 654 . 1 1 62 62 ASP N N 15 120.940 0.10 . 1 . 613 . . 62 ASP N . 25735 1 655 . 1 1 63 63 GLN H H 1 8.229 0.01 . 1 . 622 . . 63 GLN H . 25735 1 656 . 1 1 63 63 GLN HA H 1 4.334 0.01 . 1 . 624 . . 63 GLN HA . 25735 1 657 . 1 1 63 63 GLN HB2 H 1 2.140 0.01 . 2 . 627 . . 63 GLN HB2 . 25735 1 658 . 1 1 63 63 GLN HB3 H 1 1.937 0.01 . 2 . 628 . . 63 GLN HB3 . 25735 1 659 . 1 1 63 63 GLN HG2 H 1 2.340 0.01 . 1 . 629 . . 63 GLN HG2 . 25735 1 660 . 1 1 63 63 GLN HG3 H 1 2.340 0.01 . 1 . 630 . . 63 GLN HG3 . 25735 1 661 . 1 1 63 63 GLN HE21 H 1 6.816 0.01 . 1 . 632 . . 63 GLN HE21 . 25735 1 662 . 1 1 63 63 GLN HE22 H 1 7.538 0.01 . 1 . 633 . . 63 GLN HE22 . 25735 1 663 . 1 1 63 63 GLN C C 13 174.870 0.10 . 1 . 625 . . 63 GLN C . 25735 1 664 . 1 1 63 63 GLN CA C 13 55.510 0.10 . 1 . 623 . . 63 GLN CA . 25735 1 665 . 1 1 63 63 GLN CB C 13 29.420 0.10 . 1 . 626 . . 63 GLN CB . 25735 1 666 . 1 1 63 63 GLN N N 15 120.340 0.10 . 1 . 621 . . 63 GLN N . 25735 1 667 . 1 1 63 63 GLN NE2 N 15 113.000 0.10 . 1 . 631 . . 63 GLN NE2 . 25735 1 668 . 1 1 64 64 ASN H H 1 8.072 0.01 . 1 . 635 . . 64 ASN H . 25735 1 669 . 1 1 64 64 ASN HA H 1 4.439 0.01 . 1 . 637 . . 64 ASN HA . 25735 1 670 . 1 1 64 64 ASN HB2 H 1 2.636 0.01 . 2 . 640 . . 64 ASN HB2 . 25735 1 671 . 1 1 64 64 ASN HB3 H 1 2.735 0.01 . 2 . 641 . . 64 ASN HB3 . 25735 1 672 . 1 1 64 64 ASN HD21 H 1 6.810 0.01 . 1 . 643 . . 64 ASN HD21 . 25735 1 673 . 1 1 64 64 ASN HD22 H 1 7.514 0.01 . 1 . 644 . . 64 ASN HD22 . 25735 1 674 . 1 1 64 64 ASN C C 13 179.520 0.10 . 1 . 638 . . 64 ASN C . 25735 1 675 . 1 1 64 64 ASN CA C 13 54.840 0.10 . 1 . 636 . . 64 ASN CA . 25735 1 676 . 1 1 64 64 ASN CB C 13 40.430 0.10 . 1 . 639 . . 64 ASN CB . 25735 1 677 . 1 1 64 64 ASN N N 15 125.450 0.10 . 1 . 634 . . 64 ASN N . 25735 1 678 . 1 1 64 64 ASN ND2 N 15 113.050 0.10 . 1 . 642 . . 64 ASN ND2 . 25735 1 stop_ save_