data_25734 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25734 _Entry.Title ; TBK1 recruitment to cytosol-invading Salmonella induces anti-bacterial autophagy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-29 _Entry.Accession_date 2015-07-29 _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. . . 25734 2 Mark Allen . D. . . 25734 3 B. Ravenhill . . . . 25734 4 M. Karpiyevitch . . . . 25734 5 S. Bloor . . . . 25734 6 A. Kaul . . . . 25734 7 S. Matthews . . . . 25734 8 D. Komander . . . . 25734 9 D. Holden . . . . 25734 10 M. Bycroft . . . . 25734 11 F. Randow . . . . 25734 12 A. Matthews . . . . 25734 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' . 25734 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . AllenGroup . 25734 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CALCIUM-BINDING PROTEIN' . 25734 NDP52 . 25734 TBK1 . 25734 zinc-finger . 25734 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25734 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 174 25734 '15N chemical shifts' 49 25734 '1H chemical shifts' 399 25734 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' 25734 1 . . 2016-07-11 2015-07-29 original author 'original release' 25734 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25735 'The selective autophagy receptor TAX1BP1 is required for autophagy-dependent capture of cytosolic Salmonella typhimurium' 25734 PDB 5aaq 'PDBe entry' 25734 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25734 _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. . . 25734 1 2 Keith Boyle K. B. . . 25734 1 3 Mark Allen M. . . . 25734 1 4 Benjamin Ravenhill B. J. . . 25734 1 5 Maryia Karpiyevich M. . . . 25734 1 6 Stuart Bloor S. . . . 25734 1 7 Annie Kaul A. . . . 25734 1 8 Jessica Noad J. . . . 25734 1 9 Agnes Foeglein A. . . . 25734 1 10 Sophie Matthews S. A. . . 25734 1 11 David Komander D. . . . 25734 1 12 Mark Bycroft M. . . . 25734 1 13 Felix Randow F. . . . 25734 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25734 _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 6854.2156 _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 'CALCIUM-BINDING AND COILED-COIL DOMAIN-CONTAINING 2' 1 $CALCIUM-BINDING_AND_COILED-COIL_DOMAIN-CONTAINING_2 A . yes native no no . . . 25734 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 25734 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CALCIUM-BINDING_AND_COILED-COIL_DOMAIN-CONTAINING_2 _Entity.Sf_category entity _Entity.Sf_framecode CALCIUM-BINDING_AND_COILED-COIL_DOMAIN-CONTAINING_2 _Entity.Entry_ID 25734 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CALCIUM-BINDING_AND_COILED-COIL_DOMAIN-CONTAINING_2 _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 ; GSPSPLSIKKCPICKADDIC DHTLEQQQMQPLCFNCPICD KIFPATEKQIFEDHVFCHSL ; _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP RESIDUES 388-446' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6788.8356 _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 CACO2_HUMAN . Q13137 . . . . . . . . . . . . . . 25734 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 . 25734 1 2 2 SER . 25734 1 3 3 PRO . 25734 1 4 4 SER . 25734 1 5 5 PRO . 25734 1 6 6 LEU . 25734 1 7 7 SER . 25734 1 8 8 ILE . 25734 1 9 9 LYS . 25734 1 10 10 LYS . 25734 1 11 11 CYS . 25734 1 12 12 PRO . 25734 1 13 13 ILE . 25734 1 14 14 CYS . 25734 1 15 15 LYS . 25734 1 16 16 ALA . 25734 1 17 17 ASP . 25734 1 18 18 ASP . 25734 1 19 19 ILE . 25734 1 20 20 CYS . 25734 1 21 21 ASP . 25734 1 22 22 HIS . 25734 1 23 23 THR . 25734 1 24 24 LEU . 25734 1 25 25 GLU . 25734 1 26 26 GLN . 25734 1 27 27 GLN . 25734 1 28 28 GLN . 25734 1 29 29 MET . 25734 1 30 30 GLN . 25734 1 31 31 PRO . 25734 1 32 32 LEU . 25734 1 33 33 CYS . 25734 1 34 34 PHE . 25734 1 35 35 ASN . 25734 1 36 36 CYS . 25734 1 37 37 PRO . 25734 1 38 38 ILE . 25734 1 39 39 CYS . 25734 1 40 40 ASP . 25734 1 41 41 LYS . 25734 1 42 42 ILE . 25734 1 43 43 PHE . 25734 1 44 44 PRO . 25734 1 45 45 ALA . 25734 1 46 46 THR . 25734 1 47 47 GLU . 25734 1 48 48 LYS . 25734 1 49 49 GLN . 25734 1 50 50 ILE . 25734 1 51 51 PHE . 25734 1 52 52 GLU . 25734 1 53 53 ASP . 25734 1 54 54 HIS . 25734 1 55 55 VAL . 25734 1 56 56 PHE . 25734 1 57 57 CYS . 25734 1 58 58 HIS . 25734 1 59 59 SER . 25734 1 60 60 LEU . 25734 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 25734 1 . SER 2 2 25734 1 . PRO 3 3 25734 1 . SER 4 4 25734 1 . PRO 5 5 25734 1 . LEU 6 6 25734 1 . SER 7 7 25734 1 . ILE 8 8 25734 1 . LYS 9 9 25734 1 . LYS 10 10 25734 1 . CYS 11 11 25734 1 . PRO 12 12 25734 1 . ILE 13 13 25734 1 . CYS 14 14 25734 1 . LYS 15 15 25734 1 . ALA 16 16 25734 1 . ASP 17 17 25734 1 . ASP 18 18 25734 1 . ILE 19 19 25734 1 . CYS 20 20 25734 1 . ASP 21 21 25734 1 . HIS 22 22 25734 1 . THR 23 23 25734 1 . LEU 24 24 25734 1 . GLU 25 25 25734 1 . GLN 26 26 25734 1 . GLN 27 27 25734 1 . GLN 28 28 25734 1 . MET 29 29 25734 1 . GLN 30 30 25734 1 . PRO 31 31 25734 1 . LEU 32 32 25734 1 . CYS 33 33 25734 1 . PHE 34 34 25734 1 . ASN 35 35 25734 1 . CYS 36 36 25734 1 . PRO 37 37 25734 1 . ILE 38 38 25734 1 . CYS 39 39 25734 1 . ASP 40 40 25734 1 . LYS 41 41 25734 1 . ILE 42 42 25734 1 . PHE 43 43 25734 1 . PRO 44 44 25734 1 . ALA 45 45 25734 1 . THR 46 46 25734 1 . GLU 47 47 25734 1 . LYS 48 48 25734 1 . GLN 49 49 25734 1 . ILE 50 50 25734 1 . PHE 51 51 25734 1 . GLU 52 52 25734 1 . ASP 53 53 25734 1 . HIS 54 54 25734 1 . VAL 55 55 25734 1 . PHE 56 56 25734 1 . CYS 57 57 25734 1 . HIS 58 58 25734 1 . SER 59 59 25734 1 . LEU 60 60 25734 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 25734 _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 25734 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 25734 2 ZN 'Three letter code' 25734 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 25734 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 25734 _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 $CALCIUM-BINDING_AND_COILED-COIL_DOMAIN-CONTAINING_2 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25734 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 25734 _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 $CALCIUM-BINDING_AND_COILED-COIL_DOMAIN-CONTAINING_2 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . n/a . . HLTV . . . 25734 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 25734 _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 25734 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 25734 ZN [Zn++] SMILES CACTVS 3.341 25734 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 25734 ZN [Zn+2] SMILES ACDLabs 10.04 25734 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 25734 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25734 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 25734 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25734 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 . 25734 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25734 _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 'CALCIUM-BINDING AND COILED-COIL DOMAIN-CONTAINING 2' '[U-13C; U-15N]' . . 1 $CALCIUM-BINDING_AND_COILED-COIL_DOMAIN-CONTAINING_2 . . 1.5 . . mM . . . . 25734 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25734 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25734 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 25734 _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 25734 1 pH 6.500 . pH 25734 1 pressure 1.000 . atm 25734 1 temperature 298.000 . K 25734 1 stop_ save_ ############################ # Computer software used # ############################ save_Ansig _Software.Sf_category software _Software.Sf_framecode Ansig _Software.Entry_ID 25734 _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 . . 25734 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25734 1 stop_ save_ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 25734 _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 . . 25734 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25734 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25734 _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' . . 25734 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25734 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 25734 _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 25734 _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 . . . 25734 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 25734 _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 . . . . . . . . . . . . . . . . 25734 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25734 1 3 DQF-COSY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25734 1 4 HSQC no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25734 1 5 HNCACB no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25734 1 6 CBCACONH no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25734 1 7 HNCO no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25734 1 8 HNCACO no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25734 1 9 HNHB no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25734 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 25734 _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 . . . . . 25734 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external indirect 1 . . . . . 25734 1 N 15 'Liquid NH3' NH3 . . . . ppm 0.0 external indirect 1 . . . . . 25734 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 25734 _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/5aaq/ebi/ndp52.nmr_3.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 25734 1 2 TOCSY 1 $sample_1 solution 25734 1 3 DQF-COSY 1 $sample_1 solution 25734 1 4 HSQC 1 $sample_1 solution 25734 1 5 HNCACB 1 $sample_1 solution 25734 1 6 CBCACONH 1 $sample_1 solution 25734 1 7 HNCO 1 $sample_1 solution 25734 1 8 HNCACO 1 $sample_1 solution 25734 1 9 HNHB 1 $sample_1 solution 25734 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 . . 25734 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 SER H H 1 8.438 0.01 . 1 . 1 . . 4 SER H . 25734 1 2 . 1 1 4 4 SER HA H 1 4.700 0.01 . 1 . 2 . . 4 SER HA . 25734 1 3 . 1 1 4 4 SER HB2 H 1 3.811 0.01 . 1 . 3 . . 4 SER HB2 . 25734 1 4 . 1 1 4 4 SER HB3 H 1 3.811 0.01 . 1 . 4 . . 4 SER HB3 . 25734 1 5 . 1 1 5 5 PRO HA H 1 4.392 0.01 . 1 . 6 . . 5 PRO HA . 25734 1 6 . 1 1 5 5 PRO HB2 H 1 1.881 0.01 . 2 . 9 . . 5 PRO HB2 . 25734 1 7 . 1 1 5 5 PRO HB3 H 1 2.252 0.01 . 2 . 10 . . 5 PRO HB3 . 25734 1 8 . 1 1 5 5 PRO HG2 H 1 1.964 0.01 . 1 . 11 . . 5 PRO HG2 . 25734 1 9 . 1 1 5 5 PRO HG3 H 1 1.964 0.01 . 1 . 12 . . 5 PRO HG3 . 25734 1 10 . 1 1 5 5 PRO HD2 H 1 3.691 0.01 . 2 . 13 . . 5 PRO HD2 . 25734 1 11 . 1 1 5 5 PRO HD3 H 1 3.781 0.01 . 2 . 14 . . 5 PRO HD3 . 25734 1 12 . 1 1 5 5 PRO C C 13 176.850 0.10 . 1 . 7 . . 5 PRO C . 25734 1 13 . 1 1 5 5 PRO CA C 13 63.310 0.10 . 1 . 5 . . 5 PRO CA . 25734 1 14 . 1 1 5 5 PRO CB C 13 32.040 0.10 . 1 . 8 . . 5 PRO CB . 25734 1 15 . 1 1 6 6 LEU H H 1 8.215 0.01 . 1 . 16 . . 6 LEU H . 25734 1 16 . 1 1 6 6 LEU HA H 1 4.269 0.01 . 1 . 18 . . 6 LEU HA . 25734 1 17 . 1 1 6 6 LEU HB2 H 1 1.557 0.01 . 1 . 24 . . 6 LEU HB2 . 25734 1 18 . 1 1 6 6 LEU HB3 H 1 1.557 0.01 . 1 . 25 . . 6 LEU HB3 . 25734 1 19 . 1 1 6 6 LEU HG H 1 1.619 0.01 . 1 . 21 . . 6 LEU HG . 25734 1 20 . 1 1 6 6 LEU HD11 H 1 0.875 0.01 . 2 . 22 . . 6 LEU HD11 . 25734 1 21 . 1 1 6 6 LEU HD12 H 1 0.875 0.01 . 2 . 22 . . 6 LEU HD12 . 25734 1 22 . 1 1 6 6 LEU HD13 H 1 0.875 0.01 . 2 . 22 . . 6 LEU HD13 . 25734 1 23 . 1 1 6 6 LEU HD21 H 1 0.827 0.01 . 2 . 23 . . 6 LEU HD21 . 25734 1 24 . 1 1 6 6 LEU HD22 H 1 0.827 0.01 . 2 . 23 . . 6 LEU HD22 . 25734 1 25 . 1 1 6 6 LEU HD23 H 1 0.827 0.01 . 2 . 23 . . 6 LEU HD23 . 25734 1 26 . 1 1 6 6 LEU C C 13 177.380 0.10 . 1 . 19 . . 6 LEU C . 25734 1 27 . 1 1 6 6 LEU CA C 13 55.210 0.10 . 1 . 17 . . 6 LEU CA . 25734 1 28 . 1 1 6 6 LEU CB C 13 42.110 0.10 . 1 . 20 . . 6 LEU CB . 25734 1 29 . 1 1 6 6 LEU N N 15 120.940 0.10 . 1 . 15 . . 6 LEU N . 25734 1 30 . 1 1 7 7 SER H H 1 8.167 0.01 . 1 . 27 . . 7 SER H . 25734 1 31 . 1 1 7 7 SER HA H 1 4.404 0.01 . 1 . 29 . . 7 SER HA . 25734 1 32 . 1 1 7 7 SER HB2 H 1 3.797 0.01 . 1 . 32 . . 7 SER HB2 . 25734 1 33 . 1 1 7 7 SER HB3 H 1 3.797 0.01 . 1 . 33 . . 7 SER HB3 . 25734 1 34 . 1 1 7 7 SER C C 13 174.120 0.10 . 1 . 30 . . 7 SER C . 25734 1 35 . 1 1 7 7 SER CA C 13 58.050 0.10 . 1 . 28 . . 7 SER CA . 25734 1 36 . 1 1 7 7 SER CB C 13 63.630 0.10 . 1 . 31 . . 7 SER CB . 25734 1 37 . 1 1 7 7 SER N N 15 116.190 0.10 . 1 . 26 . . 7 SER N . 25734 1 38 . 1 1 8 8 ILE H H 1 8.042 0.01 . 1 . 35 . . 8 ILE H . 25734 1 39 . 1 1 8 8 ILE HA H 1 4.137 0.01 . 1 . 37 . . 8 ILE HA . 25734 1 40 . 1 1 8 8 ILE HB H 1 1.807 0.01 . 1 . 40 . . 8 ILE HB . 25734 1 41 . 1 1 8 8 ILE HG12 H 1 1.398 0.01 . 2 . 41 . . 8 ILE HG12 . 25734 1 42 . 1 1 8 8 ILE HG13 H 1 1.132 0.01 . 2 . 42 . . 8 ILE HG13 . 25734 1 43 . 1 1 8 8 ILE HG21 H 1 0.839 0.01 . 1 . 43 . . 8 ILE HG21 . 25734 1 44 . 1 1 8 8 ILE HG22 H 1 0.839 0.01 . 1 . 43 . . 8 ILE HG22 . 25734 1 45 . 1 1 8 8 ILE HG23 H 1 0.839 0.01 . 1 . 43 . . 8 ILE HG23 . 25734 1 46 . 1 1 8 8 ILE HD11 H 1 0.807 0.01 . 1 . 44 . . 8 ILE HD11 . 25734 1 47 . 1 1 8 8 ILE HD12 H 1 0.807 0.01 . 1 . 44 . . 8 ILE HD12 . 25734 1 48 . 1 1 8 8 ILE HD13 H 1 0.807 0.01 . 1 . 44 . . 8 ILE HD13 . 25734 1 49 . 1 1 8 8 ILE C C 13 175.850 0.10 . 1 . 38 . . 8 ILE C . 25734 1 50 . 1 1 8 8 ILE CA C 13 60.800 0.10 . 1 . 36 . . 8 ILE CA . 25734 1 51 . 1 1 8 8 ILE CB C 13 38.740 0.10 . 1 . 39 . . 8 ILE CB . 25734 1 52 . 1 1 8 8 ILE N N 15 122.450 0.10 . 1 . 34 . . 8 ILE N . 25734 1 53 . 1 1 9 9 LYS H H 1 8.372 0.01 . 1 . 46 . . 9 LYS H . 25734 1 54 . 1 1 9 9 LYS HA H 1 4.292 0.01 . 1 . 48 . . 9 LYS HA . 25734 1 55 . 1 1 9 9 LYS HB2 H 1 1.758 0.01 . 2 . 51 . . 9 LYS HB2 . 25734 1 56 . 1 1 9 9 LYS HB3 H 1 1.675 0.01 . 2 . 52 . . 9 LYS HB3 . 25734 1 57 . 1 1 9 9 LYS HG2 H 1 1.336 0.01 . 2 . 53 . . 9 LYS HG2 . 25734 1 58 . 1 1 9 9 LYS HG3 H 1 1.384 0.01 . 2 . 54 . . 9 LYS HG3 . 25734 1 59 . 1 1 9 9 LYS HD2 H 1 1.626 0.01 . 1 . 55 . . 9 LYS HD2 . 25734 1 60 . 1 1 9 9 LYS HD3 H 1 1.626 0.01 . 1 . 56 . . 9 LYS HD3 . 25734 1 61 . 1 1 9 9 LYS HE2 H 1 2.935 0.01 . 1 . 57 . . 9 LYS HE2 . 25734 1 62 . 1 1 9 9 LYS HE3 H 1 2.935 0.01 . 1 . 58 . . 9 LYS HE3 . 25734 1 63 . 1 1 9 9 LYS C C 13 175.730 0.10 . 1 . 49 . . 9 LYS C . 25734 1 64 . 1 1 9 9 LYS CA C 13 55.890 0.10 . 1 . 47 . . 9 LYS CA . 25734 1 65 . 1 1 9 9 LYS CB C 13 33.060 0.10 . 1 . 50 . . 9 LYS CB . 25734 1 66 . 1 1 9 9 LYS N N 15 125.860 0.10 . 1 . 45 . . 9 LYS N . 25734 1 67 . 1 1 10 10 LYS H H 1 8.299 0.01 . 1 . 60 . . 10 LYS H . 25734 1 68 . 1 1 10 10 LYS HA H 1 4.330 0.01 . 1 . 62 . . 10 LYS HA . 25734 1 69 . 1 1 10 10 LYS HB2 H 1 1.629 0.01 . 1 . 65 . . 10 LYS HB2 . 25734 1 70 . 1 1 10 10 LYS HB3 H 1 1.629 0.01 . 1 . 66 . . 10 LYS HB3 . 25734 1 71 . 1 1 10 10 LYS HG2 H 1 1.315 0.01 . 1 . 67 . . 10 LYS HG2 . 25734 1 72 . 1 1 10 10 LYS HG3 H 1 1.315 0.01 . 1 . 68 . . 10 LYS HG3 . 25734 1 73 . 1 1 10 10 LYS HD2 H 1 1.406 0.01 . 1 . 69 . . 10 LYS HD2 . 25734 1 74 . 1 1 10 10 LYS HD3 H 1 1.406 0.01 . 1 . 70 . . 10 LYS HD3 . 25734 1 75 . 1 1 10 10 LYS HE2 H 1 2.943 0.01 . 1 . 71 . . 10 LYS HE2 . 25734 1 76 . 1 1 10 10 LYS HE3 H 1 2.943 0.01 . 1 . 72 . . 10 LYS HE3 . 25734 1 77 . 1 1 10 10 LYS C C 13 175.680 0.10 . 1 . 63 . . 10 LYS C . 25734 1 78 . 1 1 10 10 LYS CA C 13 55.500 0.10 . 1 . 61 . . 10 LYS CA . 25734 1 79 . 1 1 10 10 LYS CB C 13 33.610 0.10 . 1 . 64 . . 10 LYS CB . 25734 1 80 . 1 1 10 10 LYS N N 15 123.000 0.10 . 1 . 59 . . 10 LYS N . 25734 1 81 . 1 1 11 11 CYS H H 1 8.637 0.01 . 1 . 74 . . 11 CYS H . 25734 1 82 . 1 1 11 11 CYS HA H 1 4.537 0.01 . 1 . 76 . . 11 CYS HA . 25734 1 83 . 1 1 11 11 CYS HB2 H 1 2.939 0.01 . 2 . 79 . . 11 CYS HB2 . 25734 1 84 . 1 1 11 11 CYS HB3 H 1 3.143 0.01 . 2 . 80 . . 11 CYS HB3 . 25734 1 85 . 1 1 11 11 CYS C C 13 175.720 0.10 . 1 . 77 . . 11 CYS C . 25734 1 86 . 1 1 11 11 CYS CA C 13 56.770 0.10 . 1 . 75 . . 11 CYS CA . 25734 1 87 . 1 1 11 11 CYS CB C 13 31.160 0.10 . 1 . 78 . . 11 CYS CB . 25734 1 88 . 1 1 11 11 CYS N N 15 126.710 0.10 . 1 . 73 . . 11 CYS N . 25734 1 89 . 1 1 12 12 PRO HA H 1 4.481 0.01 . 1 . 82 . . 12 PRO HA . 25734 1 90 . 1 1 12 12 PRO HB2 H 1 2.240 0.01 . 2 . 85 . . 12 PRO HB2 . 25734 1 91 . 1 1 12 12 PRO HB3 H 1 1.953 0.01 . 2 . 86 . . 12 PRO HB3 . 25734 1 92 . 1 1 12 12 PRO HG2 H 1 1.866 0.01 . 2 . 87 . . 12 PRO HG2 . 25734 1 93 . 1 1 12 12 PRO HG3 H 1 2.074 0.01 . 2 . 88 . . 12 PRO HG3 . 25734 1 94 . 1 1 12 12 PRO HD2 H 1 3.900 0.01 . 2 . 89 . . 12 PRO HD2 . 25734 1 95 . 1 1 12 12 PRO HD3 H 1 3.991 0.01 . 2 . 90 . . 12 PRO HD3 . 25734 1 96 . 1 1 12 12 PRO C C 13 176.450 0.10 . 1 . 83 . . 12 PRO C . 25734 1 97 . 1 1 12 12 PRO CA C 13 63.760 0.10 . 1 . 81 . . 12 PRO CA . 25734 1 98 . 1 1 12 12 PRO CB C 13 32.170 0.10 . 1 . 84 . . 12 PRO CB . 25734 1 99 . 1 1 13 13 ILE H H 1 8.899 0.01 . 1 . 92 . . 13 ILE H . 25734 1 100 . 1 1 13 13 ILE HA H 1 3.873 0.01 . 1 . 94 . . 13 ILE HA . 25734 1 101 . 1 1 13 13 ILE HB H 1 1.190 0.01 . 1 . 97 . . 13 ILE HB . 25734 1 102 . 1 1 13 13 ILE HG12 H 1 1.168 0.01 . 2 . 98 . . 13 ILE HG12 . 25734 1 103 . 1 1 13 13 ILE HG13 H 1 0.820 0.01 . 2 . 99 . . 13 ILE HG13 . 25734 1 104 . 1 1 13 13 ILE HG21 H 1 0.624 0.01 . 1 . 101 . . 13 ILE HG21 . 25734 1 105 . 1 1 13 13 ILE HG22 H 1 0.624 0.01 . 1 . 101 . . 13 ILE HG22 . 25734 1 106 . 1 1 13 13 ILE HG23 H 1 0.624 0.01 . 1 . 101 . . 13 ILE HG23 . 25734 1 107 . 1 1 13 13 ILE HD11 H 1 0.380 0.01 . 1 . 103 . . 13 ILE HD11 . 25734 1 108 . 1 1 13 13 ILE HD12 H 1 0.380 0.01 . 1 . 103 . . 13 ILE HD12 . 25734 1 109 . 1 1 13 13 ILE HD13 H 1 0.380 0.01 . 1 . 103 . . 13 ILE HD13 . 25734 1 110 . 1 1 13 13 ILE C C 13 177.130 0.10 . 1 . 95 . . 13 ILE C . 25734 1 111 . 1 1 13 13 ILE CA C 13 63.070 0.10 . 1 . 93 . . 13 ILE CA . 25734 1 112 . 1 1 13 13 ILE CB C 13 39.490 0.10 . 1 . 96 . . 13 ILE CB . 25734 1 113 . 1 1 13 13 ILE CG2 C 13 15.720 0.10 . 1 . 100 . . 13 ILE CG2 . 25734 1 114 . 1 1 13 13 ILE CD1 C 13 10.870 0.10 . 1 . 102 . . 13 ILE CD1 . 25734 1 115 . 1 1 13 13 ILE N N 15 122.610 0.10 . 1 . 91 . . 13 ILE N . 25734 1 116 . 1 1 14 14 CYS H H 1 8.346 0.01 . 1 . 105 . . 14 CYS H . 25734 1 117 . 1 1 14 14 CYS HA H 1 4.549 0.01 . 1 . 107 . . 14 CYS HA . 25734 1 118 . 1 1 14 14 CYS HB2 H 1 2.940 0.01 . 2 . 109 . . 14 CYS HB2 . 25734 1 119 . 1 1 14 14 CYS HB3 H 1 3.016 0.01 . 2 . 110 . . 14 CYS HB3 . 25734 1 120 . 1 1 14 14 CYS CA C 13 60.070 0.10 . 1 . 106 . . 14 CYS CA . 25734 1 121 . 1 1 14 14 CYS CB C 13 28.660 0.10 . 1 . 108 . . 14 CYS CB . 25734 1 122 . 1 1 14 14 CYS N N 15 122.420 0.10 . 1 . 104 . . 14 CYS N . 25734 1 123 . 1 1 15 15 LYS HA H 1 4.054 0.01 . 1 . 111 . . 15 LYS HA . 25734 1 124 . 1 1 15 15 LYS C C 13 176.680 0.10 . 1 . 112 . . 15 LYS C . 25734 1 125 . 1 1 16 16 ALA H H 1 8.244 0.01 . 1 . 114 . . 16 ALA H . 25734 1 126 . 1 1 16 16 ALA HA H 1 4.127 0.01 . 1 . 116 . . 16 ALA HA . 25734 1 127 . 1 1 16 16 ALA HB1 H 1 1.409 0.01 . 1 . 119 . . 16 ALA HB1 . 25734 1 128 . 1 1 16 16 ALA HB2 H 1 1.409 0.01 . 1 . 119 . . 16 ALA HB2 . 25734 1 129 . 1 1 16 16 ALA HB3 H 1 1.409 0.01 . 1 . 119 . . 16 ALA HB3 . 25734 1 130 . 1 1 16 16 ALA C C 13 177.700 0.10 . 1 . 117 . . 16 ALA C . 25734 1 131 . 1 1 16 16 ALA CA C 13 53.870 0.10 . 1 . 115 . . 16 ALA CA . 25734 1 132 . 1 1 16 16 ALA CB C 13 19.500 0.10 . 1 . 118 . . 16 ALA CB . 25734 1 133 . 1 1 16 16 ALA N N 15 122.120 0.10 . 1 . 113 . . 16 ALA N . 25734 1 134 . 1 1 17 17 ASP H H 1 8.338 0.01 . 1 . 121 . . 17 ASP H . 25734 1 135 . 1 1 17 17 ASP HA H 1 4.613 0.01 . 1 . 123 . . 17 ASP HA . 25734 1 136 . 1 1 17 17 ASP HB2 H 1 2.638 0.01 . 2 . 126 . . 17 ASP HB2 . 25734 1 137 . 1 1 17 17 ASP HB3 H 1 2.662 0.01 . 2 . 127 . . 17 ASP HB3 . 25734 1 138 . 1 1 17 17 ASP C C 13 175.840 0.10 . 1 . 124 . . 17 ASP C . 25734 1 139 . 1 1 17 17 ASP CA C 13 54.020 0.10 . 1 . 122 . . 17 ASP CA . 25734 1 140 . 1 1 17 17 ASP CB C 13 40.550 0.10 . 1 . 125 . . 17 ASP CB . 25734 1 141 . 1 1 17 17 ASP N N 15 115.630 0.10 . 1 . 120 . . 17 ASP N . 25734 1 142 . 1 1 18 18 ASP H H 1 7.691 0.01 . 1 . 129 . . 18 ASP H . 25734 1 143 . 1 1 18 18 ASP HA H 1 4.592 0.01 . 1 . 131 . . 18 ASP HA . 25734 1 144 . 1 1 18 18 ASP HB2 H 1 2.708 0.01 . 1 . 134 . . 18 ASP HB2 . 25734 1 145 . 1 1 18 18 ASP HB3 H 1 2.708 0.01 . 1 . 135 . . 18 ASP HB3 . 25734 1 146 . 1 1 18 18 ASP C C 13 175.800 0.10 . 1 . 132 . . 18 ASP C . 25734 1 147 . 1 1 18 18 ASP CA C 13 54.090 0.10 . 1 . 130 . . 18 ASP CA . 25734 1 148 . 1 1 18 18 ASP CB C 13 41.810 0.10 . 1 . 133 . . 18 ASP CB . 25734 1 149 . 1 1 18 18 ASP N N 15 119.640 0.10 . 1 . 128 . . 18 ASP N . 25734 1 150 . 1 1 19 19 ILE H H 1 8.453 0.01 . 1 . 137 . . 19 ILE H . 25734 1 151 . 1 1 19 19 ILE HA H 1 4.055 0.01 . 1 . 139 . . 19 ILE HA . 25734 1 152 . 1 1 19 19 ILE HB H 1 1.767 0.01 . 1 . 142 . . 19 ILE HB . 25734 1 153 . 1 1 19 19 ILE HG12 H 1 1.474 0.01 . 2 . 143 . . 19 ILE HG12 . 25734 1 154 . 1 1 19 19 ILE HG13 H 1 1.151 0.01 . 2 . 144 . . 19 ILE HG13 . 25734 1 155 . 1 1 19 19 ILE HG21 H 1 0.784 0.01 . 1 . 145 . . 19 ILE HG21 . 25734 1 156 . 1 1 19 19 ILE HG22 H 1 0.784 0.01 . 1 . 145 . . 19 ILE HG22 . 25734 1 157 . 1 1 19 19 ILE HG23 H 1 0.784 0.01 . 1 . 145 . . 19 ILE HG23 . 25734 1 158 . 1 1 19 19 ILE HD11 H 1 0.816 0.01 . 1 . 146 . . 19 ILE HD11 . 25734 1 159 . 1 1 19 19 ILE HD12 H 1 0.816 0.01 . 1 . 146 . . 19 ILE HD12 . 25734 1 160 . 1 1 19 19 ILE HD13 H 1 0.816 0.01 . 1 . 146 . . 19 ILE HD13 . 25734 1 161 . 1 1 19 19 ILE C C 13 175.050 0.10 . 1 . 140 . . 19 ILE C . 25734 1 162 . 1 1 19 19 ILE CA C 13 60.810 0.10 . 1 . 138 . . 19 ILE CA . 25734 1 163 . 1 1 19 19 ILE CB C 13 37.540 0.10 . 1 . 141 . . 19 ILE CB . 25734 1 164 . 1 1 19 19 ILE N N 15 120.690 0.10 . 1 . 136 . . 19 ILE N . 25734 1 165 . 1 1 21 21 ASP H H 1 7.961 0.01 . 1 . 147 . . 21 ASP H . 25734 1 166 . 1 1 21 21 ASP HA H 1 4.620 0.01 . 1 . 149 . . 21 ASP HA . 25734 1 167 . 1 1 21 21 ASP HB2 H 1 2.424 0.01 . 1 . 152 . . 21 ASP HB2 . 25734 1 168 . 1 1 21 21 ASP HB3 H 1 2.424 0.01 . 1 . 153 . . 21 ASP HB3 . 25734 1 169 . 1 1 21 21 ASP C C 13 176.430 0.10 . 1 . 150 . . 21 ASP C . 25734 1 170 . 1 1 21 21 ASP CA C 13 53.310 0.10 . 1 . 148 . . 21 ASP CA . 25734 1 171 . 1 1 21 21 ASP CB C 13 40.460 0.10 . 1 . 151 . . 21 ASP CB . 25734 1 172 . 1 1 22 22 HIS H H 1 9.129 0.01 . 1 . 155 . . 22 HIS H . 25734 1 173 . 1 1 22 22 HIS HA H 1 4.617 0.01 . 1 . 157 . . 22 HIS HA . 25734 1 174 . 1 1 22 22 HIS HB2 H 1 3.144 0.01 . 1 . 162 . . 22 HIS HB2 . 25734 1 175 . 1 1 22 22 HIS HB3 H 1 3.144 0.01 . 1 . 163 . . 22 HIS HB3 . 25734 1 176 . 1 1 22 22 HIS HD2 H 1 7.145 0.01 . 1 . 160 . . 22 HIS HD2 . 25734 1 177 . 1 1 22 22 HIS HE1 H 1 7.893 0.01 . 1 . 161 . . 22 HIS HE1 . 25734 1 178 . 1 1 22 22 HIS C C 13 176.270 0.10 . 1 . 158 . . 22 HIS C . 25734 1 179 . 1 1 22 22 HIS CA C 13 59.130 0.10 . 1 . 156 . . 22 HIS CA . 25734 1 180 . 1 1 22 22 HIS CB C 13 31.110 0.10 . 1 . 159 . . 22 HIS CB . 25734 1 181 . 1 1 22 22 HIS N N 15 122.190 0.10 . 1 . 154 . . 22 HIS N . 25734 1 182 . 1 1 23 23 THR H H 1 8.444 0.01 . 1 . 165 . . 23 THR H . 25734 1 183 . 1 1 23 23 THR HA H 1 4.298 0.01 . 1 . 167 . . 23 THR HA . 25734 1 184 . 1 1 23 23 THR HB H 1 4.442 0.01 . 1 . 170 . . 23 THR HB . 25734 1 185 . 1 1 23 23 THR HG21 H 1 1.252 0.01 . 1 . 171 . . 23 THR HG21 . 25734 1 186 . 1 1 23 23 THR HG22 H 1 1.252 0.01 . 1 . 171 . . 23 THR HG22 . 25734 1 187 . 1 1 23 23 THR HG23 H 1 1.252 0.01 . 1 . 171 . . 23 THR HG23 . 25734 1 188 . 1 1 23 23 THR C C 13 175.160 0.10 . 1 . 168 . . 23 THR C . 25734 1 189 . 1 1 23 23 THR CA C 13 61.680 0.10 . 1 . 166 . . 23 THR CA . 25734 1 190 . 1 1 23 23 THR CB C 13 70.040 0.10 . 1 . 169 . . 23 THR CB . 25734 1 191 . 1 1 23 23 THR N N 15 115.160 0.10 . 1 . 164 . . 23 THR N . 25734 1 192 . 1 1 24 24 LEU H H 1 8.498 0.01 . 1 . 173 . . 24 LEU H . 25734 1 193 . 1 1 24 24 LEU HA H 1 4.149 0.01 . 1 . 175 . . 24 LEU HA . 25734 1 194 . 1 1 24 24 LEU HB2 H 1 1.535 0.01 . 2 . 178 . . 24 LEU HB2 . 25734 1 195 . 1 1 24 24 LEU HB3 H 1 1.631 0.01 . 2 . 179 . . 24 LEU HB3 . 25734 1 196 . 1 1 24 24 LEU HG H 1 1.592 0.01 . 1 . 180 . . 24 LEU HG . 25734 1 197 . 1 1 24 24 LEU HD11 H 1 0.879 0.01 . 2 . 181 . . 24 LEU HD11 . 25734 1 198 . 1 1 24 24 LEU HD12 H 1 0.879 0.01 . 2 . 181 . . 24 LEU HD12 . 25734 1 199 . 1 1 24 24 LEU HD13 H 1 0.879 0.01 . 2 . 181 . . 24 LEU HD13 . 25734 1 200 . 1 1 24 24 LEU HD21 H 1 0.827 0.01 . 2 . 182 . . 24 LEU HD21 . 25734 1 201 . 1 1 24 24 LEU HD22 H 1 0.827 0.01 . 2 . 182 . . 24 LEU HD22 . 25734 1 202 . 1 1 24 24 LEU HD23 H 1 0.827 0.01 . 2 . 182 . . 24 LEU HD23 . 25734 1 203 . 1 1 24 24 LEU C C 13 178.460 0.10 . 1 . 176 . . 24 LEU C . 25734 1 204 . 1 1 24 24 LEU CA C 13 56.760 0.10 . 1 . 174 . . 24 LEU CA . 25734 1 205 . 1 1 24 24 LEU CB C 13 41.710 0.10 . 1 . 177 . . 24 LEU CB . 25734 1 206 . 1 1 24 24 LEU N N 15 123.330 0.10 . 1 . 172 . . 24 LEU N . 25734 1 207 . 1 1 25 25 GLU H H 1 8.433 0.01 . 1 . 184 . . 25 GLU H . 25734 1 208 . 1 1 25 25 GLU HA H 1 4.059 0.01 . 1 . 186 . . 25 GLU HA . 25734 1 209 . 1 1 25 25 GLU HB2 H 1 1.952 0.01 . 1 . 189 . . 25 GLU HB2 . 25734 1 210 . 1 1 25 25 GLU HB3 H 1 1.952 0.01 . 1 . 190 . . 25 GLU HB3 . 25734 1 211 . 1 1 25 25 GLU HG2 H 1 2.235 0.01 . 1 . 191 . . 25 GLU HG2 . 25734 1 212 . 1 1 25 25 GLU HG3 H 1 2.235 0.01 . 1 . 192 . . 25 GLU HG3 . 25734 1 213 . 1 1 25 25 GLU C C 13 178.030 0.10 . 1 . 187 . . 25 GLU C . 25734 1 214 . 1 1 25 25 GLU CA C 13 58.350 0.10 . 1 . 185 . . 25 GLU CA . 25734 1 215 . 1 1 25 25 GLU CB C 13 29.490 0.10 . 1 . 188 . . 25 GLU CB . 25734 1 216 . 1 1 25 25 GLU N N 15 119.020 0.10 . 1 . 183 . . 25 GLU N . 25734 1 217 . 1 1 26 26 GLN H H 1 8.018 0.01 . 1 . 194 . . 26 GLN H . 25734 1 218 . 1 1 26 26 GLN HA H 1 4.108 0.01 . 1 . 196 . . 26 GLN HA . 25734 1 219 . 1 1 26 26 GLN HB2 H 1 1.984 0.01 . 2 . 199 . . 26 GLN HB2 . 25734 1 220 . 1 1 26 26 GLN HB3 H 1 2.165 0.01 . 2 . 200 . . 26 GLN HB3 . 25734 1 221 . 1 1 26 26 GLN HG2 H 1 2.399 0.01 . 2 . 201 . . 26 GLN HG2 . 25734 1 222 . 1 1 26 26 GLN HG3 H 1 2.365 0.01 . 2 . 202 . . 26 GLN HG3 . 25734 1 223 . 1 1 26 26 GLN HE21 H 1 6.876 0.01 . 1 . 203 . . 26 GLN HE21 . 25734 1 224 . 1 1 26 26 GLN HE22 H 1 7.527 0.01 . 1 . 204 . . 26 GLN HE22 . 25734 1 225 . 1 1 26 26 GLN C C 13 177.380 0.10 . 1 . 197 . . 26 GLN C . 25734 1 226 . 1 1 26 26 GLN CA C 13 57.200 0.10 . 1 . 195 . . 26 GLN CA . 25734 1 227 . 1 1 26 26 GLN CB C 13 29.130 0.10 . 1 . 198 . . 26 GLN CB . 25734 1 228 . 1 1 26 26 GLN N N 15 119.270 0.10 . 1 . 193 . . 26 GLN N . 25734 1 229 . 1 1 27 27 GLN H H 1 8.227 0.01 . 1 . 206 . . 27 GLN H . 25734 1 230 . 1 1 27 27 GLN HA H 1 4.026 0.01 . 1 . 208 . . 27 GLN HA . 25734 1 231 . 1 1 27 27 GLN HB2 H 1 2.068 0.01 . 1 . 211 . . 27 GLN HB2 . 25734 1 232 . 1 1 27 27 GLN HB3 H 1 2.068 0.01 . 1 . 212 . . 27 GLN HB3 . 25734 1 233 . 1 1 27 27 GLN HG2 H 1 2.464 0.01 . 1 . 213 . . 27 GLN HG2 . 25734 1 234 . 1 1 27 27 GLN HG3 H 1 2.464 0.01 . 1 . 214 . . 27 GLN HG3 . 25734 1 235 . 1 1 27 27 GLN HE21 H 1 6.821 0.01 . 1 . 215 . . 27 GLN HE21 . 25734 1 236 . 1 1 27 27 GLN HE22 H 1 7.268 0.01 . 1 . 216 . . 27 GLN HE22 . 25734 1 237 . 1 1 27 27 GLN C C 13 176.380 0.10 . 1 . 209 . . 27 GLN C . 25734 1 238 . 1 1 27 27 GLN CA C 13 57.080 0.10 . 1 . 207 . . 27 GLN CA . 25734 1 239 . 1 1 27 27 GLN CB C 13 29.000 0.10 . 1 . 210 . . 27 GLN CB . 25734 1 240 . 1 1 27 27 GLN N N 15 118.950 0.10 . 1 . 205 . . 27 GLN N . 25734 1 241 . 1 1 28 28 GLN H H 1 8.074 0.01 . 1 . 218 . . 28 GLN H . 25734 1 242 . 1 1 28 28 GLN HA H 1 4.212 0.01 . 1 . 220 . . 28 GLN HA . 25734 1 243 . 1 1 28 28 GLN HB2 H 1 1.975 0.01 . 2 . 223 . . 28 GLN HB2 . 25734 1 244 . 1 1 28 28 GLN HB3 H 1 2.071 0.01 . 2 . 224 . . 28 GLN HB3 . 25734 1 245 . 1 1 28 28 GLN HG2 H 1 2.404 0.01 . 2 . 225 . . 28 GLN HG2 . 25734 1 246 . 1 1 28 28 GLN HG3 H 1 2.333 0.01 . 2 . 226 . . 28 GLN HG3 . 25734 1 247 . 1 1 28 28 GLN HE21 H 1 6.823 0.01 . 1 . 227 . . 28 GLN HE21 . 25734 1 248 . 1 1 28 28 GLN HE22 H 1 7.455 0.01 . 1 . 228 . . 28 GLN HE22 . 25734 1 249 . 1 1 28 28 GLN C C 13 175.970 0.10 . 1 . 221 . . 28 GLN C . 25734 1 250 . 1 1 28 28 GLN CA C 13 56.000 0.10 . 1 . 219 . . 28 GLN CA . 25734 1 251 . 1 1 28 28 GLN CB C 13 29.190 0.10 . 1 . 222 . . 28 GLN CB . 25734 1 252 . 1 1 28 28 GLN N N 15 118.400 0.10 . 1 . 217 . . 28 GLN N . 25734 1 253 . 1 1 29 29 MET H H 1 7.990 0.01 . 1 . 230 . . 29 MET H . 25734 1 254 . 1 1 29 29 MET HA H 1 4.365 0.01 . 1 . 232 . . 29 MET HA . 25734 1 255 . 1 1 29 29 MET HB2 H 1 2.024 0.01 . 2 . 235 . . 29 MET HB2 . 25734 1 256 . 1 1 29 29 MET HB3 H 1 1.981 0.01 . 2 . 236 . . 29 MET HB3 . 25734 1 257 . 1 1 29 29 MET HG2 H 1 2.581 0.01 . 2 . 237 . . 29 MET HG2 . 25734 1 258 . 1 1 29 29 MET HG3 H 1 2.505 0.01 . 2 . 238 . . 29 MET HG3 . 25734 1 259 . 1 1 29 29 MET HE1 H 1 2.030 0.01 . 1 . 240 . . 29 MET HE1 . 25734 1 260 . 1 1 29 29 MET HE2 H 1 2.030 0.01 . 1 . 240 . . 29 MET HE2 . 25734 1 261 . 1 1 29 29 MET HE3 H 1 2.030 0.01 . 1 . 240 . . 29 MET HE3 . 25734 1 262 . 1 1 29 29 MET C C 13 175.860 0.10 . 1 . 233 . . 29 MET C . 25734 1 263 . 1 1 29 29 MET CA C 13 55.640 0.10 . 1 . 231 . . 29 MET CA . 25734 1 264 . 1 1 29 29 MET CB C 13 32.830 0.10 . 1 . 234 . . 29 MET CB . 25734 1 265 . 1 1 29 29 MET CE C 13 15.110 0.10 . 1 . 239 . . 29 MET CE . 25734 1 266 . 1 1 29 29 MET N N 15 119.900 0.10 . 1 . 229 . . 29 MET N . 25734 1 267 . 1 1 30 30 GLN H H 1 8.191 0.01 . 1 . 242 . . 30 GLN H . 25734 1 268 . 1 1 30 30 GLN HA H 1 4.524 0.01 . 1 . 244 . . 30 GLN HA . 25734 1 269 . 1 1 30 30 GLN HB2 H 1 2.020 0.01 . 2 . 247 . . 30 GLN HB2 . 25734 1 270 . 1 1 30 30 GLN HB3 H 1 1.855 0.01 . 2 . 248 . . 30 GLN HB3 . 25734 1 271 . 1 1 30 30 GLN HG2 H 1 2.317 0.01 . 1 . 249 . . 30 GLN HG2 . 25734 1 272 . 1 1 30 30 GLN HG3 H 1 2.317 0.01 . 1 . 250 . . 30 GLN HG3 . 25734 1 273 . 1 1 30 30 GLN HE21 H 1 6.831 0.01 . 1 . 251 . . 30 GLN HE21 . 25734 1 274 . 1 1 30 30 GLN HE22 H 1 7.497 0.01 . 1 . 252 . . 30 GLN HE22 . 25734 1 275 . 1 1 30 30 GLN C C 13 173.630 0.10 . 1 . 245 . . 30 GLN C . 25734 1 276 . 1 1 30 30 GLN CA C 13 53.740 0.10 . 1 . 243 . . 30 GLN CA . 25734 1 277 . 1 1 30 30 GLN CB C 13 28.810 0.10 . 1 . 246 . . 30 GLN CB . 25734 1 278 . 1 1 30 30 GLN N N 15 122.030 0.10 . 1 . 241 . . 30 GLN N . 25734 1 279 . 1 1 31 31 PRO HA H 1 4.320 0.01 . 1 . 254 . . 31 PRO HA . 25734 1 280 . 1 1 31 31 PRO HB2 H 1 1.706 0.01 . 2 . 257 . . 31 PRO HB2 . 25734 1 281 . 1 1 31 31 PRO HB3 H 1 2.153 0.01 . 2 . 258 . . 31 PRO HB3 . 25734 1 282 . 1 1 31 31 PRO HG2 H 1 1.908 0.01 . 2 . 259 . . 31 PRO HG2 . 25734 1 283 . 1 1 31 31 PRO HG3 H 1 1.861 0.01 . 2 . 260 . . 31 PRO HG3 . 25734 1 284 . 1 1 31 31 PRO HD2 H 1 3.568 0.01 . 2 . 261 . . 31 PRO HD2 . 25734 1 285 . 1 1 31 31 PRO HD3 H 1 3.707 0.01 . 2 . 262 . . 31 PRO HD3 . 25734 1 286 . 1 1 31 31 PRO C C 13 176.390 0.10 . 1 . 255 . . 31 PRO C . 25734 1 287 . 1 1 31 31 PRO CA C 13 62.640 0.10 . 1 . 253 . . 31 PRO CA . 25734 1 288 . 1 1 31 31 PRO CB C 13 32.170 0.10 . 1 . 256 . . 31 PRO CB . 25734 1 289 . 1 1 32 32 LEU H H 1 8.344 0.01 . 1 . 264 . . 32 LEU H . 25734 1 290 . 1 1 32 32 LEU HA H 1 4.159 0.01 . 1 . 266 . . 32 LEU HA . 25734 1 291 . 1 1 32 32 LEU HB2 H 1 1.426 0.01 . 1 . 269 . . 32 LEU HB2 . 25734 1 292 . 1 1 32 32 LEU HB3 H 1 1.512 0.01 . 1 . 270 . . 32 LEU HB3 . 25734 1 293 . 1 1 32 32 LEU HG H 1 1.515 0.01 . 1 . 271 . . 32 LEU HG . 25734 1 294 . 1 1 32 32 LEU HD11 H 1 0.828 0.01 . 2 . 273 . . 32 LEU HD11 . 25734 1 295 . 1 1 32 32 LEU HD12 H 1 0.828 0.01 . 2 . 273 . . 32 LEU HD12 . 25734 1 296 . 1 1 32 32 LEU HD13 H 1 0.828 0.01 . 2 . 273 . . 32 LEU HD13 . 25734 1 297 . 1 1 32 32 LEU HD21 H 1 0.768 0.01 . 2 . 275 . . 32 LEU HD21 . 25734 1 298 . 1 1 32 32 LEU HD22 H 1 0.768 0.01 . 2 . 275 . . 32 LEU HD22 . 25734 1 299 . 1 1 32 32 LEU HD23 H 1 0.768 0.01 . 2 . 275 . . 32 LEU HD23 . 25734 1 300 . 1 1 32 32 LEU C C 13 176.620 0.10 . 1 . 267 . . 32 LEU C . 25734 1 301 . 1 1 32 32 LEU CA C 13 55.210 0.10 . 1 . 265 . . 32 LEU CA . 25734 1 302 . 1 1 32 32 LEU CB C 13 42.250 0.10 . 1 . 268 . . 32 LEU CB . 25734 1 303 . 1 1 32 32 LEU CD1 C 13 23.050 0.10 . 1 . 272 . . 32 LEU CD1 . 25734 1 304 . 1 1 32 32 LEU CD2 C 13 21.590 0.10 . 1 . 274 . . 32 LEU CD2 . 25734 1 305 . 1 1 32 32 LEU N N 15 121.700 0.10 . 1 . 263 . . 32 LEU N . 25734 1 306 . 1 1 33 33 CYS H H 1 7.739 0.01 . 1 . 277 . . 33 CYS H . 25734 1 307 . 1 1 33 33 CYS HA H 1 4.402 0.01 . 1 . 279 . . 33 CYS HA . 25734 1 308 . 1 1 33 33 CYS HB2 H 1 2.716 0.01 . 2 . 282 . . 33 CYS HB2 . 25734 1 309 . 1 1 33 33 CYS HB3 H 1 2.768 0.01 . 2 . 283 . . 33 CYS HB3 . 25734 1 310 . 1 1 33 33 CYS C C 13 172.270 0.10 . 1 . 280 . . 33 CYS C . 25734 1 311 . 1 1 33 33 CYS CA C 13 56.490 0.10 . 1 . 278 . . 33 CYS CA . 25734 1 312 . 1 1 33 33 CYS CB C 13 30.160 0.10 . 1 . 281 . . 33 CYS CB . 25734 1 313 . 1 1 33 33 CYS N N 15 115.700 0.10 . 1 . 276 . . 33 CYS N . 25734 1 314 . 1 1 34 34 PHE H H 1 8.823 0.01 . 1 . 285 . . 34 PHE H . 25734 1 315 . 1 1 34 34 PHE HA H 1 4.509 0.01 . 1 . 287 . . 34 PHE HA . 25734 1 316 . 1 1 34 34 PHE HB2 H 1 1.277 0.01 . 1 . 290 . . 34 PHE HB2 . 25734 1 317 . 1 1 34 34 PHE HB3 H 1 1.739 0.01 . 1 . 291 . . 34 PHE HB3 . 25734 1 318 . 1 1 34 34 PHE HD1 H 1 6.716 0.01 . 1 . 292 . . 34 PHE HD1 . 25734 1 319 . 1 1 34 34 PHE HD2 H 1 6.716 0.01 . 1 . 293 . . 34 PHE HD2 . 25734 1 320 . 1 1 34 34 PHE HE1 H 1 7.184 0.01 . 1 . 294 . . 34 PHE HE1 . 25734 1 321 . 1 1 34 34 PHE HE2 H 1 7.184 0.01 . 1 . 295 . . 34 PHE HE2 . 25734 1 322 . 1 1 34 34 PHE C C 13 174.280 0.10 . 1 . 288 . . 34 PHE C . 25734 1 323 . 1 1 34 34 PHE CA C 13 56.020 0.10 . 1 . 286 . . 34 PHE CA . 25734 1 324 . 1 1 34 34 PHE CB C 13 40.110 0.10 . 1 . 289 . . 34 PHE CB . 25734 1 325 . 1 1 34 34 PHE N N 15 118.890 0.10 . 1 . 284 . . 34 PHE N . 25734 1 326 . 1 1 35 35 ASN H H 1 8.512 0.01 . 1 . 297 . . 35 ASN H . 25734 1 327 . 1 1 35 35 ASN HA H 1 5.348 0.01 . 1 . 299 . . 35 ASN HA . 25734 1 328 . 1 1 35 35 ASN HB2 H 1 2.467 0.01 . 2 . 302 . . 35 ASN HB2 . 25734 1 329 . 1 1 35 35 ASN HB3 H 1 2.441 0.01 . 2 . 303 . . 35 ASN HB3 . 25734 1 330 . 1 1 35 35 ASN HD21 H 1 6.596 0.01 . 1 . 304 . . 35 ASN HD21 . 25734 1 331 . 1 1 35 35 ASN HD22 H 1 7.242 0.01 . 1 . 305 . . 35 ASN HD22 . 25734 1 332 . 1 1 35 35 ASN C C 13 174.280 0.10 . 1 . 300 . . 35 ASN C . 25734 1 333 . 1 1 35 35 ASN CA C 13 51.520 0.10 . 1 . 298 . . 35 ASN CA . 25734 1 334 . 1 1 35 35 ASN CB C 13 40.590 0.10 . 1 . 301 . . 35 ASN CB . 25734 1 335 . 1 1 35 35 ASN N N 15 119.050 0.10 . 1 . 296 . . 35 ASN N . 25734 1 336 . 1 1 36 36 CYS H H 1 9.442 0.01 . 1 . 307 . . 36 CYS H . 25734 1 337 . 1 1 36 36 CYS HA H 1 4.914 0.01 . 1 . 309 . . 36 CYS HA . 25734 1 338 . 1 1 36 36 CYS HB2 H 1 3.537 0.01 . 1 . 312 . . 36 CYS HB2 . 25734 1 339 . 1 1 36 36 CYS HB3 H 1 3.077 0.01 . 1 . 313 . . 36 CYS HB3 . 25734 1 340 . 1 1 36 36 CYS C C 13 175.550 0.10 . 1 . 310 . . 36 CYS C . 25734 1 341 . 1 1 36 36 CYS CA C 13 57.790 0.10 . 1 . 308 . . 36 CYS CA . 25734 1 342 . 1 1 36 36 CYS CB C 13 29.960 0.10 . 1 . 311 . . 36 CYS CB . 25734 1 343 . 1 1 36 36 CYS N N 15 127.250 0.10 . 1 . 306 . . 36 CYS N . 25734 1 344 . 1 1 37 37 PRO HA H 1 4.584 0.01 . 1 . 315 . . 37 PRO HA . 25734 1 345 . 1 1 37 37 PRO HB2 H 1 2.417 0.01 . 2 . 318 . . 37 PRO HB2 . 25734 1 346 . 1 1 37 37 PRO HB3 H 1 2.074 0.01 . 2 . 319 . . 37 PRO HB3 . 25734 1 347 . 1 1 37 37 PRO HG2 H 1 2.242 0.01 . 2 . 320 . . 37 PRO HG2 . 25734 1 348 . 1 1 37 37 PRO HG3 H 1 1.995 0.01 . 2 . 321 . . 37 PRO HG3 . 25734 1 349 . 1 1 37 37 PRO HD2 H 1 4.257 0.01 . 2 . 322 . . 37 PRO HD2 . 25734 1 350 . 1 1 37 37 PRO HD3 H 1 4.374 0.01 . 2 . 323 . . 37 PRO HD3 . 25734 1 351 . 1 1 37 37 PRO C C 13 176.350 0.10 . 1 . 316 . . 37 PRO C . 25734 1 352 . 1 1 37 37 PRO CA C 13 64.060 0.10 . 1 . 314 . . 37 PRO CA . 25734 1 353 . 1 1 37 37 PRO CB C 13 32.160 0.10 . 1 . 317 . . 37 PRO CB . 25734 1 354 . 1 1 38 38 ILE H H 1 9.041 0.01 . 1 . 325 . . 38 ILE H . 25734 1 355 . 1 1 38 38 ILE HA H 1 3.933 0.01 . 1 . 327 . . 38 ILE HA . 25734 1 356 . 1 1 38 38 ILE HB H 1 0.958 0.01 . 1 . 330 . . 38 ILE HB . 25734 1 357 . 1 1 38 38 ILE HG12 H 1 1.172 0.01 . 2 . 331 . . 38 ILE HG12 . 25734 1 358 . 1 1 38 38 ILE HG13 H 1 1.053 0.01 . 2 . 332 . . 38 ILE HG13 . 25734 1 359 . 1 1 38 38 ILE HG21 H 1 0.264 0.01 . 1 . 333 . . 38 ILE HG21 . 25734 1 360 . 1 1 38 38 ILE HG22 H 1 0.264 0.01 . 1 . 333 . . 38 ILE HG22 . 25734 1 361 . 1 1 38 38 ILE HG23 H 1 0.264 0.01 . 1 . 333 . . 38 ILE HG23 . 25734 1 362 . 1 1 38 38 ILE HD11 H 1 0.628 0.01 . 1 . 335 . . 38 ILE HD11 . 25734 1 363 . 1 1 38 38 ILE HD12 H 1 0.628 0.01 . 1 . 335 . . 38 ILE HD12 . 25734 1 364 . 1 1 38 38 ILE HD13 H 1 0.628 0.01 . 1 . 335 . . 38 ILE HD13 . 25734 1 365 . 1 1 38 38 ILE C C 13 176.470 0.10 . 1 . 328 . . 38 ILE C . 25734 1 366 . 1 1 38 38 ILE CA C 13 62.440 0.10 . 1 . 326 . . 38 ILE CA . 25734 1 367 . 1 1 38 38 ILE CB C 13 38.740 0.10 . 1 . 329 . . 38 ILE CB . 25734 1 368 . 1 1 38 38 ILE CD1 C 13 10.370 0.10 . 1 . 334 . . 38 ILE CD1 . 25734 1 369 . 1 1 38 38 ILE N N 15 122.310 0.10 . 1 . 324 . . 38 ILE N . 25734 1 370 . 1 1 39 39 CYS H H 1 8.482 0.01 . 1 . 337 . . 39 CYS H . 25734 1 371 . 1 1 39 39 CYS HA H 1 5.133 0.01 . 1 . 339 . . 39 CYS HA . 25734 1 372 . 1 1 39 39 CYS HB2 H 1 2.743 0.01 . 1 . 342 . . 39 CYS HB2 . 25734 1 373 . 1 1 39 39 CYS HB3 H 1 3.466 0.01 . 1 . 343 . . 39 CYS HB3 . 25734 1 374 . 1 1 39 39 CYS C C 13 175.120 0.10 . 1 . 340 . . 39 CYS C . 25734 1 375 . 1 1 39 39 CYS CA C 13 58.130 0.10 . 1 . 338 . . 39 CYS CA . 25734 1 376 . 1 1 39 39 CYS CB C 13 32.050 0.10 . 1 . 341 . . 39 CYS CB . 25734 1 377 . 1 1 39 39 CYS N N 15 119.500 0.10 . 1 . 336 . . 39 CYS N . 25734 1 378 . 1 1 40 40 ASP H H 1 8.105 0.01 . 1 . 345 . . 40 ASP H . 25734 1 379 . 1 1 40 40 ASP HA H 1 4.682 0.01 . 1 . 347 . . 40 ASP HA . 25734 1 380 . 1 1 40 40 ASP HB2 H 1 2.796 0.01 . 2 . 350 . . 40 ASP HB2 . 25734 1 381 . 1 1 40 40 ASP HB3 H 1 2.918 0.01 . 2 . 351 . . 40 ASP HB3 . 25734 1 382 . 1 1 40 40 ASP C C 13 175.240 0.10 . 1 . 348 . . 40 ASP C . 25734 1 383 . 1 1 40 40 ASP CA C 13 56.090 0.10 . 1 . 346 . . 40 ASP CA . 25734 1 384 . 1 1 40 40 ASP CB C 13 40.570 0.10 . 1 . 349 . . 40 ASP CB . 25734 1 385 . 1 1 40 40 ASP N N 15 119.170 0.10 . 1 . 344 . . 40 ASP N . 25734 1 386 . 1 1 41 41 LYS H H 1 8.155 0.01 . 1 . 353 . . 41 LYS H . 25734 1 387 . 1 1 41 41 LYS HA H 1 4.013 0.01 . 1 . 355 . . 41 LYS HA . 25734 1 388 . 1 1 41 41 LYS HB2 H 1 1.274 0.01 . 2 . 358 . . 41 LYS HB2 . 25734 1 389 . 1 1 41 41 LYS HB3 H 1 1.796 0.01 . 2 . 359 . . 41 LYS HB3 . 25734 1 390 . 1 1 41 41 LYS HG2 H 1 0.827 0.01 . 1 . 360 . . 41 LYS HG2 . 25734 1 391 . 1 1 41 41 LYS HG3 H 1 0.827 0.01 . 1 . 361 . . 41 LYS HG3 . 25734 1 392 . 1 1 41 41 LYS HD2 H 1 1.444 0.01 . 2 . 362 . . 41 LYS HD2 . 25734 1 393 . 1 1 41 41 LYS HD3 H 1 1.190 0.01 . 2 . 363 . . 41 LYS HD3 . 25734 1 394 . 1 1 41 41 LYS HE2 H 1 2.612 0.01 . 2 . 364 . . 41 LYS HE2 . 25734 1 395 . 1 1 41 41 LYS HE3 H 1 2.783 0.01 . 2 . 365 . . 41 LYS HE3 . 25734 1 396 . 1 1 41 41 LYS C C 13 174.950 0.10 . 1 . 356 . . 41 LYS C . 25734 1 397 . 1 1 41 41 LYS CA C 13 58.480 0.10 . 1 . 354 . . 41 LYS CA . 25734 1 398 . 1 1 41 41 LYS CB C 13 34.130 0.10 . 1 . 357 . . 41 LYS CB . 25734 1 399 . 1 1 41 41 LYS N N 15 122.660 0.10 . 1 . 352 . . 41 LYS N . 25734 1 400 . 1 1 42 42 ILE H H 1 7.867 0.01 . 1 . 367 . . 42 ILE H . 25734 1 401 . 1 1 42 42 ILE HA H 1 4.847 0.01 . 1 . 369 . . 42 ILE HA . 25734 1 402 . 1 1 42 42 ILE HB H 1 1.496 0.01 . 1 . 372 . . 42 ILE HB . 25734 1 403 . 1 1 42 42 ILE HG12 H 1 1.568 0.01 . 2 . 373 . . 42 ILE HG12 . 25734 1 404 . 1 1 42 42 ILE HG13 H 1 0.976 0.01 . 2 . 374 . . 42 ILE HG13 . 25734 1 405 . 1 1 42 42 ILE HG21 H 1 0.731 0.01 . 1 . 375 . . 42 ILE HG21 . 25734 1 406 . 1 1 42 42 ILE HG22 H 1 0.731 0.01 . 1 . 375 . . 42 ILE HG22 . 25734 1 407 . 1 1 42 42 ILE HG23 H 1 0.731 0.01 . 1 . 375 . . 42 ILE HG23 . 25734 1 408 . 1 1 42 42 ILE HD11 H 1 0.766 0.01 . 1 . 377 . . 42 ILE HD11 . 25734 1 409 . 1 1 42 42 ILE HD12 H 1 0.766 0.01 . 1 . 377 . . 42 ILE HD12 . 25734 1 410 . 1 1 42 42 ILE HD13 H 1 0.766 0.01 . 1 . 377 . . 42 ILE HD13 . 25734 1 411 . 1 1 42 42 ILE C C 13 175.870 0.10 . 1 . 370 . . 42 ILE C . 25734 1 412 . 1 1 42 42 ILE CA C 13 60.110 0.10 . 1 . 368 . . 42 ILE CA . 25734 1 413 . 1 1 42 42 ILE CB C 13 40.110 0.10 . 1 . 371 . . 42 ILE CB . 25734 1 414 . 1 1 42 42 ILE CD1 C 13 11.750 0.10 . 1 . 376 . . 42 ILE CD1 . 25734 1 415 . 1 1 42 42 ILE N N 15 123.200 0.10 . 1 . 366 . . 42 ILE N . 25734 1 416 . 1 1 43 43 PHE H H 1 9.090 0.01 . 1 . 379 . . 43 PHE H . 25734 1 417 . 1 1 43 43 PHE HA H 1 4.874 0.01 . 1 . 381 . . 43 PHE HA . 25734 1 418 . 1 1 43 43 PHE HB2 H 1 3.110 0.01 . 1 . 384 . . 43 PHE HB2 . 25734 1 419 . 1 1 43 43 PHE HB3 H 1 2.704 0.01 . 1 . 385 . . 43 PHE HB3 . 25734 1 420 . 1 1 43 43 PHE HD1 H 1 7.370 0.01 . 1 . 387 . . 43 PHE HD1 . 25734 1 421 . 1 1 43 43 PHE HD2 H 1 7.370 0.01 . 1 . 388 . . 43 PHE HD2 . 25734 1 422 . 1 1 43 43 PHE HE1 H 1 6.874 0.01 . 1 . 389 . . 43 PHE HE1 . 25734 1 423 . 1 1 43 43 PHE HE2 H 1 6.874 0.01 . 1 . 390 . . 43 PHE HE2 . 25734 1 424 . 1 1 43 43 PHE HZ H 1 6.377 0.01 . 1 . 386 . . 43 PHE HZ . 25734 1 425 . 1 1 43 43 PHE C C 13 172.410 0.10 . 1 . 382 . . 43 PHE C . 25734 1 426 . 1 1 43 43 PHE CA C 13 54.480 0.10 . 1 . 380 . . 43 PHE CA . 25734 1 427 . 1 1 43 43 PHE CB C 13 41.700 0.10 . 1 . 383 . . 43 PHE CB . 25734 1 428 . 1 1 43 43 PHE N N 15 124.750 0.10 . 1 . 378 . . 43 PHE N . 25734 1 429 . 1 1 44 44 PRO HA H 1 4.617 0.01 . 1 . 392 . . 44 PRO HA . 25734 1 430 . 1 1 44 44 PRO HB2 H 1 1.997 0.01 . 2 . 395 . . 44 PRO HB2 . 25734 1 431 . 1 1 44 44 PRO HB3 H 1 2.389 0.01 . 2 . 396 . . 44 PRO HB3 . 25734 1 432 . 1 1 44 44 PRO HG2 H 1 1.960 0.01 . 2 . 397 . . 44 PRO HG2 . 25734 1 433 . 1 1 44 44 PRO HG3 H 1 1.999 0.01 . 2 . 398 . . 44 PRO HG3 . 25734 1 434 . 1 1 44 44 PRO HD2 H 1 3.844 0.01 . 2 . 399 . . 44 PRO HD2 . 25734 1 435 . 1 1 44 44 PRO HD3 H 1 3.770 0.01 . 2 . 400 . . 44 PRO HD3 . 25734 1 436 . 1 1 44 44 PRO C C 13 177.050 0.10 . 1 . 393 . . 44 PRO C . 25734 1 437 . 1 1 44 44 PRO CA C 13 62.440 0.10 . 1 . 391 . . 44 PRO CA . 25734 1 438 . 1 1 44 44 PRO CB C 13 32.950 0.10 . 1 . 394 . . 44 PRO CB . 25734 1 439 . 1 1 45 45 ALA H H 1 8.308 0.01 . 1 . 402 . . 45 ALA H . 25734 1 440 . 1 1 45 45 ALA HA H 1 3.789 0.01 . 1 . 404 . . 45 ALA HA . 25734 1 441 . 1 1 45 45 ALA HB1 H 1 1.109 0.01 . 1 . 407 . . 45 ALA HB1 . 25734 1 442 . 1 1 45 45 ALA HB2 H 1 1.109 0.01 . 1 . 407 . . 45 ALA HB2 . 25734 1 443 . 1 1 45 45 ALA HB3 H 1 1.109 0.01 . 1 . 407 . . 45 ALA HB3 . 25734 1 444 . 1 1 45 45 ALA C C 13 178.270 0.10 . 1 . 405 . . 45 ALA C . 25734 1 445 . 1 1 45 45 ALA CA C 13 54.230 0.10 . 1 . 403 . . 45 ALA CA . 25734 1 446 . 1 1 45 45 ALA CB C 13 18.530 0.10 . 1 . 406 . . 45 ALA CB . 25734 1 447 . 1 1 45 45 ALA N N 15 121.740 0.10 . 1 . 401 . . 45 ALA N . 25734 1 448 . 1 1 46 46 THR H H 1 7.215 0.01 . 1 . 409 . . 46 THR H . 25734 1 449 . 1 1 46 46 THR HA H 1 4.241 0.01 . 1 . 411 . . 46 THR HA . 25734 1 450 . 1 1 46 46 THR HB H 1 4.505 0.01 . 1 . 414 . . 46 THR HB . 25734 1 451 . 1 1 46 46 THR HG21 H 1 1.266 0.01 . 1 . 415 . . 46 THR HG21 . 25734 1 452 . 1 1 46 46 THR HG22 H 1 1.266 0.01 . 1 . 415 . . 46 THR HG22 . 25734 1 453 . 1 1 46 46 THR HG23 H 1 1.266 0.01 . 1 . 415 . . 46 THR HG23 . 25734 1 454 . 1 1 46 46 THR C C 13 175.820 0.10 . 1 . 412 . . 46 THR C . 25734 1 455 . 1 1 46 46 THR CA C 13 62.200 0.10 . 1 . 410 . . 46 THR CA . 25734 1 456 . 1 1 46 46 THR CB C 13 68.450 0.10 . 1 . 413 . . 46 THR CB . 25734 1 457 . 1 1 46 46 THR N N 15 103.500 0.10 . 1 . 408 . . 46 THR N . 25734 1 458 . 1 1 47 47 GLU H H 1 7.920 0.01 . 1 . 417 . . 47 GLU H . 25734 1 459 . 1 1 47 47 GLU HA H 1 4.929 0.01 . 1 . 419 . . 47 GLU HA . 25734 1 460 . 1 1 47 47 GLU HB2 H 1 2.604 0.01 . 2 . 422 . . 47 GLU HB2 . 25734 1 461 . 1 1 47 47 GLU HB3 H 1 1.958 0.01 . 2 . 423 . . 47 GLU HB3 . 25734 1 462 . 1 1 47 47 GLU HG2 H 1 2.169 0.01 . 2 . 424 . . 47 GLU HG2 . 25734 1 463 . 1 1 47 47 GLU HG3 H 1 2.301 0.01 . 2 . 425 . . 47 GLU HG3 . 25734 1 464 . 1 1 47 47 GLU C C 13 175.640 0.10 . 1 . 420 . . 47 GLU C . 25734 1 465 . 1 1 47 47 GLU CA C 13 54.620 0.10 . 1 . 418 . . 47 GLU CA . 25734 1 466 . 1 1 47 47 GLU CB C 13 28.600 0.10 . 1 . 421 . . 47 GLU CB . 25734 1 467 . 1 1 47 47 GLU N N 15 122.600 0.10 . 1 . 416 . . 47 GLU N . 25734 1 468 . 1 1 48 48 LYS H H 1 7.656 0.01 . 1 . 427 . . 48 LYS H . 25734 1 469 . 1 1 48 48 LYS HA H 1 3.448 0.01 . 1 . 429 . . 48 LYS HA . 25734 1 470 . 1 1 48 48 LYS HB2 H 1 1.919 0.01 . 2 . 432 . . 48 LYS HB2 . 25734 1 471 . 1 1 48 48 LYS HB3 H 1 1.758 0.01 . 2 . 433 . . 48 LYS HB3 . 25734 1 472 . 1 1 48 48 LYS HG2 H 1 0.978 0.01 . 2 . 434 . . 48 LYS HG2 . 25734 1 473 . 1 1 48 48 LYS HG3 H 1 1.242 0.01 . 2 . 435 . . 48 LYS HG3 . 25734 1 474 . 1 1 48 48 LYS HD2 H 1 1.674 0.01 . 2 . 436 . . 48 LYS HD2 . 25734 1 475 . 1 1 48 48 LYS HD3 H 1 1.580 0.01 . 2 . 437 . . 48 LYS HD3 . 25734 1 476 . 1 1 48 48 LYS HE2 H 1 2.899 0.01 . 1 . 438 . . 48 LYS HE2 . 25734 1 477 . 1 1 48 48 LYS HE3 H 1 2.899 0.01 . 1 . 439 . . 48 LYS HE3 . 25734 1 478 . 1 1 48 48 LYS C C 13 177.260 0.10 . 1 . 430 . . 48 LYS C . 25734 1 479 . 1 1 48 48 LYS CA C 13 60.550 0.10 . 1 . 428 . . 48 LYS CA . 25734 1 480 . 1 1 48 48 LYS CB C 13 33.190 0.10 . 1 . 431 . . 48 LYS CB . 25734 1 481 . 1 1 48 48 LYS N N 15 120.900 0.10 . 1 . 426 . . 48 LYS N . 25734 1 482 . 1 1 49 49 GLN H H 1 8.534 0.01 . 1 . 441 . . 49 GLN H . 25734 1 483 . 1 1 49 49 GLN HA H 1 3.929 0.01 . 1 . 443 . . 49 GLN HA . 25734 1 484 . 1 1 49 49 GLN HB2 H 1 2.052 0.01 . 2 . 446 . . 49 GLN HB2 . 25734 1 485 . 1 1 49 49 GLN HB3 H 1 1.987 0.01 . 2 . 447 . . 49 GLN HB3 . 25734 1 486 . 1 1 49 49 GLN HG2 H 1 2.321 0.01 . 1 . 448 . . 49 GLN HG2 . 25734 1 487 . 1 1 49 49 GLN HG3 H 1 2.321 0.01 . 1 . 449 . . 49 GLN HG3 . 25734 1 488 . 1 1 49 49 GLN HE21 H 1 6.911 0.01 . 1 . 451 . . 49 GLN HE21 . 25734 1 489 . 1 1 49 49 GLN HE22 H 1 7.697 0.01 . 1 . 452 . . 49 GLN HE22 . 25734 1 490 . 1 1 49 49 GLN C C 13 177.920 0.10 . 1 . 444 . . 49 GLN C . 25734 1 491 . 1 1 49 49 GLN CA C 13 58.920 0.10 . 1 . 442 . . 49 GLN CA . 25734 1 492 . 1 1 49 49 GLN CB C 13 28.130 0.10 . 1 . 445 . . 49 GLN CB . 25734 1 493 . 1 1 49 49 GLN N N 15 116.670 0.10 . 1 . 440 . . 49 GLN N . 25734 1 494 . 1 1 49 49 GLN NE2 N 15 115.060 0.10 . 1 . 450 . . 49 GLN NE2 . 25734 1 495 . 1 1 50 50 ILE H H 1 7.333 0.01 . 1 . 454 . . 50 ILE H . 25734 1 496 . 1 1 50 50 ILE HA H 1 3.770 0.01 . 1 . 456 . . 50 ILE HA . 25734 1 497 . 1 1 50 50 ILE HB H 1 1.954 0.01 . 1 . 459 . . 50 ILE HB . 25734 1 498 . 1 1 50 50 ILE HG12 H 1 1.255 0.01 . 2 . 460 . . 50 ILE HG12 . 25734 1 499 . 1 1 50 50 ILE HG13 H 1 1.643 0.01 . 2 . 461 . . 50 ILE HG13 . 25734 1 500 . 1 1 50 50 ILE HG21 H 1 1.082 0.01 . 1 . 462 . . 50 ILE HG21 . 25734 1 501 . 1 1 50 50 ILE HG22 H 1 1.082 0.01 . 1 . 462 . . 50 ILE HG22 . 25734 1 502 . 1 1 50 50 ILE HG23 H 1 1.082 0.01 . 1 . 462 . . 50 ILE HG23 . 25734 1 503 . 1 1 50 50 ILE HD11 H 1 0.908 0.01 . 1 . 464 . . 50 ILE HD11 . 25734 1 504 . 1 1 50 50 ILE HD12 H 1 0.908 0.01 . 1 . 464 . . 50 ILE HD12 . 25734 1 505 . 1 1 50 50 ILE HD13 H 1 0.908 0.01 . 1 . 464 . . 50 ILE HD13 . 25734 1 506 . 1 1 50 50 ILE C C 13 179.050 0.10 . 1 . 457 . . 50 ILE C . 25734 1 507 . 1 1 50 50 ILE CA C 13 64.260 0.10 . 1 . 455 . . 50 ILE CA . 25734 1 508 . 1 1 50 50 ILE CB C 13 37.780 0.10 . 1 . 458 . . 50 ILE CB . 25734 1 509 . 1 1 50 50 ILE CD1 C 13 10.790 0.10 . 1 . 463 . . 50 ILE CD1 . 25734 1 510 . 1 1 50 50 ILE N N 15 119.360 0.10 . 1 . 453 . . 50 ILE N . 25734 1 511 . 1 1 51 51 PHE H H 1 8.072 0.01 . 1 . 466 . . 51 PHE H . 25734 1 512 . 1 1 51 51 PHE HA H 1 2.976 0.01 . 1 . 468 . . 51 PHE HA . 25734 1 513 . 1 1 51 51 PHE HB2 H 1 2.776 0.01 . 1 . 471 . . 51 PHE HB2 . 25734 1 514 . 1 1 51 51 PHE HB3 H 1 2.414 0.01 . 1 . 472 . . 51 PHE HB3 . 25734 1 515 . 1 1 51 51 PHE HD1 H 1 6.566 0.01 . 1 . 474 . . 51 PHE HD1 . 25734 1 516 . 1 1 51 51 PHE HD2 H 1 6.566 0.01 . 1 . 475 . . 51 PHE HD2 . 25734 1 517 . 1 1 51 51 PHE HE1 H 1 6.989 0.01 . 1 . 476 . . 51 PHE HE1 . 25734 1 518 . 1 1 51 51 PHE HE2 H 1 6.989 0.01 . 1 . 477 . . 51 PHE HE2 . 25734 1 519 . 1 1 51 51 PHE HZ H 1 7.259 0.01 . 1 . 473 . . 51 PHE HZ . 25734 1 520 . 1 1 51 51 PHE C C 13 175.810 0.10 . 1 . 469 . . 51 PHE C . 25734 1 521 . 1 1 51 51 PHE CA C 13 59.750 0.10 . 1 . 467 . . 51 PHE CA . 25734 1 522 . 1 1 51 51 PHE CB C 13 37.760 0.10 . 1 . 470 . . 51 PHE CB . 25734 1 523 . 1 1 51 51 PHE N N 15 122.160 0.10 . 1 . 465 . . 51 PHE N . 25734 1 524 . 1 1 52 52 GLU H H 1 8.338 0.01 . 1 . 479 . . 52 GLU H . 25734 1 525 . 1 1 52 52 GLU HA H 1 3.250 0.01 . 1 . 481 . . 52 GLU HA . 25734 1 526 . 1 1 52 52 GLU HB2 H 1 1.793 0.01 . 2 . 484 . . 52 GLU HB2 . 25734 1 527 . 1 1 52 52 GLU HB3 H 1 1.919 0.01 . 2 . 485 . . 52 GLU HB3 . 25734 1 528 . 1 1 52 52 GLU HG2 H 1 2.412 0.01 . 2 . 486 . . 52 GLU HG2 . 25734 1 529 . 1 1 52 52 GLU HG3 H 1 2.010 0.01 . 2 . 487 . . 52 GLU HG3 . 25734 1 530 . 1 1 52 52 GLU C C 13 179.910 0.10 . 1 . 482 . . 52 GLU C . 25734 1 531 . 1 1 52 52 GLU CA C 13 59.800 0.10 . 1 . 480 . . 52 GLU CA . 25734 1 532 . 1 1 52 52 GLU CB C 13 28.720 0.10 . 1 . 483 . . 52 GLU CB . 25734 1 533 . 1 1 52 52 GLU N N 15 119.090 0.10 . 1 . 478 . . 52 GLU N . 25734 1 534 . 1 1 53 53 ASP H H 1 8.160 0.01 . 1 . 489 . . 53 ASP H . 25734 1 535 . 1 1 53 53 ASP HA H 1 4.375 0.01 . 1 . 491 . . 53 ASP HA . 25734 1 536 . 1 1 53 53 ASP HB2 H 1 2.593 0.01 . 2 . 494 . . 53 ASP HB2 . 25734 1 537 . 1 1 53 53 ASP HB3 H 1 2.671 0.01 . 2 . 495 . . 53 ASP HB3 . 25734 1 538 . 1 1 53 53 ASP C C 13 177.690 0.10 . 1 . 492 . . 53 ASP C . 25734 1 539 . 1 1 53 53 ASP CA C 13 57.250 0.10 . 1 . 490 . . 53 ASP CA . 25734 1 540 . 1 1 53 53 ASP CB C 13 40.470 0.10 . 1 . 493 . . 53 ASP CB . 25734 1 541 . 1 1 53 53 ASP N N 15 119.870 0.10 . 1 . 488 . . 53 ASP N . 25734 1 542 . 1 1 54 54 HIS H H 1 8.072 0.01 . 1 . 497 . . 54 HIS H . 25734 1 543 . 1 1 54 54 HIS HA H 1 3.998 0.01 . 1 . 499 . . 54 HIS HA . 25734 1 544 . 1 1 54 54 HIS HB2 H 1 3.430 0.01 . 2 . 502 . . 54 HIS HB2 . 25734 1 545 . 1 1 54 54 HIS HB3 H 1 3.070 0.01 . 2 . 503 . . 54 HIS HB3 . 25734 1 546 . 1 1 54 54 HIS HD2 H 1 7.027 0.01 . 1 . 504 . . 54 HIS HD2 . 25734 1 547 . 1 1 54 54 HIS HE1 H 1 7.939 0.01 . 1 . 505 . . 54 HIS HE1 . 25734 1 548 . 1 1 54 54 HIS C C 13 177.460 0.10 . 1 . 500 . . 54 HIS C . 25734 1 549 . 1 1 54 54 HIS CA C 13 60.150 0.10 . 1 . 498 . . 54 HIS CA . 25734 1 550 . 1 1 54 54 HIS CB C 13 27.550 0.10 . 1 . 501 . . 54 HIS CB . 25734 1 551 . 1 1 54 54 HIS N N 15 120.490 0.10 . 1 . 496 . . 54 HIS N . 25734 1 552 . 1 1 55 55 VAL H H 1 8.198 0.01 . 1 . 507 . . 55 VAL H . 25734 1 553 . 1 1 55 55 VAL HA H 1 3.447 0.01 . 1 . 509 . . 55 VAL HA . 25734 1 554 . 1 1 55 55 VAL HB H 1 1.737 0.01 . 1 . 512 . . 55 VAL HB . 25734 1 555 . 1 1 55 55 VAL HG11 H 1 0.832 0.01 . 2 . 514 . . 55 VAL HG11 . 25734 1 556 . 1 1 55 55 VAL HG12 H 1 0.832 0.01 . 2 . 514 . . 55 VAL HG12 . 25734 1 557 . 1 1 55 55 VAL HG13 H 1 0.832 0.01 . 2 . 514 . . 55 VAL HG13 . 25734 1 558 . 1 1 55 55 VAL HG21 H 1 0.770 0.01 . 2 . 516 . . 55 VAL HG21 . 25734 1 559 . 1 1 55 55 VAL HG22 H 1 0.770 0.01 . 2 . 516 . . 55 VAL HG22 . 25734 1 560 . 1 1 55 55 VAL HG23 H 1 0.770 0.01 . 2 . 516 . . 55 VAL HG23 . 25734 1 561 . 1 1 55 55 VAL C C 13 179.640 0.10 . 1 . 510 . . 55 VAL C . 25734 1 562 . 1 1 55 55 VAL CA C 13 67.250 0.10 . 1 . 508 . . 55 VAL CA . 25734 1 563 . 1 1 55 55 VAL CB C 13 31.860 0.10 . 1 . 511 . . 55 VAL CB . 25734 1 564 . 1 1 55 55 VAL CG1 C 13 19.590 0.10 . 1 . 513 . . 55 VAL CG1 . 25734 1 565 . 1 1 55 55 VAL CG2 C 13 21.600 0.10 . 1 . 515 . . 55 VAL CG2 . 25734 1 566 . 1 1 55 55 VAL N N 15 119.000 0.10 . 1 . 506 . . 55 VAL N . 25734 1 567 . 1 1 56 56 PHE H H 1 7.979 0.01 . 1 . 518 . . 56 PHE H . 25734 1 568 . 1 1 56 56 PHE HA H 1 4.197 0.01 . 1 . 520 . . 56 PHE HA . 25734 1 569 . 1 1 56 56 PHE HB2 H 1 3.193 0.01 . 1 . 524 . . 56 PHE HB2 . 25734 1 570 . 1 1 56 56 PHE HB3 H 1 3.193 0.01 . 1 . 525 . . 56 PHE HB3 . 25734 1 571 . 1 1 56 56 PHE HD1 H 1 7.225 0.01 . 1 . 526 . . 56 PHE HD1 . 25734 1 572 . 1 1 56 56 PHE HD2 H 1 7.225 0.01 . 1 . 527 . . 56 PHE HD2 . 25734 1 573 . 1 1 56 56 PHE HE1 H 1 7.250 0.01 . 1 . 528 . . 56 PHE HE1 . 25734 1 574 . 1 1 56 56 PHE HE2 H 1 7.250 0.01 . 1 . 529 . . 56 PHE HE2 . 25734 1 575 . 1 1 56 56 PHE HZ H 1 7.198 0.01 . 1 . 523 . . 56 PHE HZ . 25734 1 576 . 1 1 56 56 PHE C C 13 178.400 0.10 . 1 . 521 . . 56 PHE C . 25734 1 577 . 1 1 56 56 PHE CA C 13 60.890 0.10 . 1 . 519 . . 56 PHE CA . 25734 1 578 . 1 1 56 56 PHE CB C 13 38.800 0.10 . 1 . 522 . . 56 PHE CB . 25734 1 579 . 1 1 56 56 PHE N N 15 120.700 0.10 . 1 . 517 . . 56 PHE N . 25734 1 580 . 1 1 57 57 CYS H H 1 8.050 0.01 . 1 . 531 . . 57 CYS H . 25734 1 581 . 1 1 57 57 CYS HA H 1 3.948 0.01 . 1 . 533 . . 57 CYS HA . 25734 1 582 . 1 1 57 57 CYS HB2 H 1 2.739 0.01 . 1 . 536 . . 57 CYS HB2 . 25734 1 583 . 1 1 57 57 CYS HB3 H 1 2.835 0.01 . 1 . 537 . . 57 CYS HB3 . 25734 1 584 . 1 1 57 57 CYS C C 13 176.270 0.10 . 1 . 534 . . 57 CYS C . 25734 1 585 . 1 1 57 57 CYS CA C 13 62.600 0.10 . 1 . 532 . . 57 CYS CA . 25734 1 586 . 1 1 57 57 CYS CB C 13 26.500 0.10 . 1 . 535 . . 57 CYS CB . 25734 1 587 . 1 1 57 57 CYS N N 15 116.780 0.10 . 1 . 530 . . 57 CYS N . 25734 1 588 . 1 1 58 58 HIS H H 1 7.263 0.01 . 1 . 539 . . 58 HIS H . 25734 1 589 . 1 1 58 58 HIS HA H 1 4.397 0.01 . 1 . 541 . . 58 HIS HA . 25734 1 590 . 1 1 58 58 HIS HB2 H 1 3.112 0.01 . 1 . 544 . . 58 HIS HB2 . 25734 1 591 . 1 1 58 58 HIS HB3 H 1 3.226 0.01 . 1 . 545 . . 58 HIS HB3 . 25734 1 592 . 1 1 58 58 HIS HD2 H 1 6.650 0.01 . 1 . 546 . . 58 HIS HD2 . 25734 1 593 . 1 1 58 58 HIS HE1 H 1 7.996 0.01 . 1 . 547 . . 58 HIS HE1 . 25734 1 594 . 1 1 58 58 HIS C C 13 175.540 0.10 . 1 . 542 . . 58 HIS C . 25734 1 595 . 1 1 58 58 HIS CA C 13 58.270 0.10 . 1 . 540 . . 58 HIS CA . 25734 1 596 . 1 1 58 58 HIS CB C 13 28.760 0.10 . 1 . 543 . . 58 HIS CB . 25734 1 597 . 1 1 58 58 HIS N N 15 116.780 0.10 . 1 . 538 . . 58 HIS N . 25734 1 598 . 1 1 59 59 SER H H 1 7.934 0.01 . 1 . 549 . . 59 SER H . 25734 1 599 . 1 1 59 59 SER HA H 1 4.361 0.01 . 1 . 551 . . 59 SER HA . 25734 1 600 . 1 1 59 59 SER HB2 H 1 3.801 0.01 . 1 . 554 . . 59 SER HB2 . 25734 1 601 . 1 1 59 59 SER HB3 H 1 3.801 0.01 . 1 . 555 . . 59 SER HB3 . 25734 1 602 . 1 1 59 59 SER C C 13 173.170 0.10 . 1 . 552 . . 59 SER C . 25734 1 603 . 1 1 59 59 SER CA C 13 58.680 0.10 . 1 . 550 . . 59 SER CA . 25734 1 604 . 1 1 59 59 SER CB C 13 63.880 0.10 . 1 . 553 . . 59 SER CB . 25734 1 605 . 1 1 59 59 SER N N 15 114.380 0.10 . 1 . 548 . . 59 SER N . 25734 1 606 . 1 1 60 60 LEU H H 1 7.146 0.01 . 1 . 557 . . 60 LEU H . 25734 1 607 . 1 1 60 60 LEU HA H 1 4.028 0.01 . 1 . 559 . . 60 LEU HA . 25734 1 608 . 1 1 60 60 LEU HB2 H 1 1.450 0.01 . 2 . 562 . . 60 LEU HB2 . 25734 1 609 . 1 1 60 60 LEU HB3 H 1 1.559 0.01 . 2 . 563 . . 60 LEU HB3 . 25734 1 610 . 1 1 60 60 LEU HG H 1 1.381 0.01 . 1 . 564 . . 60 LEU HG . 25734 1 611 . 1 1 60 60 LEU HD11 H 1 0.844 0.01 . 2 . 566 . . 60 LEU HD11 . 25734 1 612 . 1 1 60 60 LEU HD12 H 1 0.844 0.01 . 2 . 566 . . 60 LEU HD12 . 25734 1 613 . 1 1 60 60 LEU HD13 H 1 0.844 0.01 . 2 . 566 . . 60 LEU HD13 . 25734 1 614 . 1 1 60 60 LEU HD21 H 1 0.702 0.01 . 2 . 568 . . 60 LEU HD21 . 25734 1 615 . 1 1 60 60 LEU HD22 H 1 0.702 0.01 . 2 . 568 . . 60 LEU HD22 . 25734 1 616 . 1 1 60 60 LEU HD23 H 1 0.702 0.01 . 2 . 568 . . 60 LEU HD23 . 25734 1 617 . 1 1 60 60 LEU C C 13 169.440 0.10 . 1 . 560 . . 60 LEU C . 25734 1 618 . 1 1 60 60 LEU CA C 13 56.490 0.10 . 1 . 558 . . 60 LEU CA . 25734 1 619 . 1 1 60 60 LEU CB C 13 42.860 0.10 . 1 . 561 . . 60 LEU CB . 25734 1 620 . 1 1 60 60 LEU CD1 C 13 23.770 0.10 . 1 . 565 . . 60 LEU CD1 . 25734 1 621 . 1 1 60 60 LEU CD2 C 13 20.950 0.10 . 1 . 567 . . 60 LEU CD2 . 25734 1 622 . 1 1 60 60 LEU N N 15 128.350 0.10 . 1 . 556 . . 60 LEU N . 25734 1 stop_ save_