data_26301 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 26301 _Entry.Title ; Crystal structure of higher plant heme oxygenase-1 and the mechanism of interaction with ferredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-05 _Entry.Accession_date 2020-10-12 _Entry.Last_release_date 2020-10-12 _Entry.Original_release_date 2020-10-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.10.3 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Yuki Makiyama . N. . . 26301 2 Tsuyoshi Konuma . . . 0000-0002-4412-2849 26301 3 Takahisa Ikegami . . . 0000-0002-1429-1844 26301 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26301 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 210 26301 '15N chemical shifts' 74 26301 '1H chemical shifts' 74 26301 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-12-22 . original BMRB . 26301 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5H57 'The sequences are identical.' 26301 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 26301 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1074/jbc.RA120.016271 _Citation.Full_citation . _Citation.Title ; Crystal structure of higher plant heme oxygenase-1 and its mechanism of interaction with ferredoxin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'Journal of Biological Chemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Rei Tohda . . . . 26301 1 2 Hideaki Tanaka . . . . 26301 1 3 Risa Mutoh . . . . 26301 1 4 Xuhong Zhang . . . . 26301 1 5 Young-Ho Lee . . . . 26301 1 6 Tsuyoshi Konuma . . . . 26301 1 7 Takahisa Ikegami . . . . 26301 1 8 Taiko Migita . C. . . 26301 1 9 Genji Kurisu . . . . 26301 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 26301 _Assembly.ID 1 _Assembly.Name FdIII _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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Fd 1 $entity_1 . . yes native no no . . . 26301 1 2 FES 2 $entity_FES . . no native no no . . . 26301 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 26301 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'ferredoxin maize' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AVYKVKLVGPEGEEHEFDAP DDAYILDAAETAGVELPYSC RAGACSTCAGKIESGSVDQS DGSFLDDGQQEEGYVLTCVS YPKSDCVIHTHKEGDLY ; _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 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ALA . 26301 1 2 2 VAL . 26301 1 3 3 TYR . 26301 1 4 4 LYS . 26301 1 5 5 VAL . 26301 1 6 6 LYS . 26301 1 7 7 LEU . 26301 1 8 8 VAL . 26301 1 9 9 GLY . 26301 1 10 10 PRO . 26301 1 11 11 GLU . 26301 1 12 12 GLY . 26301 1 13 13 GLU . 26301 1 14 14 GLU . 26301 1 15 15 HIS . 26301 1 16 16 GLU . 26301 1 17 17 PHE . 26301 1 18 18 ASP . 26301 1 19 19 ALA . 26301 1 20 20 PRO . 26301 1 21 21 ASP . 26301 1 22 22 ASP . 26301 1 23 23 ALA . 26301 1 24 24 TYR . 26301 1 25 25 ILE . 26301 1 26 26 LEU . 26301 1 27 27 ASP . 26301 1 28 28 ALA . 26301 1 29 29 ALA . 26301 1 30 30 GLU . 26301 1 31 31 THR . 26301 1 32 32 ALA . 26301 1 33 33 GLY . 26301 1 34 34 VAL . 26301 1 35 35 GLU . 26301 1 36 36 LEU . 26301 1 37 37 PRO . 26301 1 38 38 TYR . 26301 1 39 39 SER . 26301 1 40 40 CYS . 26301 1 41 41 ARG . 26301 1 42 42 ALA . 26301 1 43 43 GLY . 26301 1 44 44 ALA . 26301 1 45 45 CYS . 26301 1 46 46 SER . 26301 1 47 47 THR . 26301 1 48 48 CYS . 26301 1 49 49 ALA . 26301 1 50 50 GLY . 26301 1 51 51 LYS . 26301 1 52 52 ILE . 26301 1 53 53 GLU . 26301 1 54 54 SER . 26301 1 55 55 GLY . 26301 1 56 56 SER . 26301 1 57 57 VAL . 26301 1 58 58 ASP . 26301 1 59 59 GLN . 26301 1 60 60 SER . 26301 1 61 61 ASP . 26301 1 62 62 GLY . 26301 1 63 63 SER . 26301 1 64 64 PHE . 26301 1 65 65 LEU . 26301 1 66 66 ASP . 26301 1 67 67 ASP . 26301 1 68 68 GLY . 26301 1 69 69 GLN . 26301 1 70 70 GLN . 26301 1 71 71 GLU . 26301 1 72 72 GLU . 26301 1 73 73 GLY . 26301 1 74 74 TYR . 26301 1 75 75 VAL . 26301 1 76 76 LEU . 26301 1 77 77 THR . 26301 1 78 78 CYS . 26301 1 79 79 VAL . 26301 1 80 80 SER . 26301 1 81 81 TYR . 26301 1 82 82 PRO . 26301 1 83 83 LYS . 26301 1 84 84 SER . 26301 1 85 85 ASP . 26301 1 86 86 CYS . 26301 1 87 87 VAL . 26301 1 88 88 ILE . 26301 1 89 89 HIS . 26301 1 90 90 THR . 26301 1 91 91 HIS . 26301 1 92 92 LYS . 26301 1 93 93 GLU . 26301 1 94 94 GLY . 26301 1 95 95 ASP . 26301 1 96 96 LEU . 26301 1 97 97 TYR . 26301 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 . ALA 1 1 26301 1 . VAL 2 2 26301 1 . TYR 3 3 26301 1 . LYS 4 4 26301 1 . VAL 5 5 26301 1 . LYS 6 6 26301 1 . LEU 7 7 26301 1 . VAL 8 8 26301 1 . GLY 9 9 26301 1 . PRO 10 10 26301 1 . GLU 11 11 26301 1 . GLY 12 12 26301 1 . GLU 13 13 26301 1 . GLU 14 14 26301 1 . HIS 15 15 26301 1 . GLU 16 16 26301 1 . PHE 17 17 26301 1 . ASP 18 18 26301 1 . ALA 19 19 26301 1 . PRO 20 20 26301 1 . ASP 21 21 26301 1 . ASP 22 22 26301 1 . ALA 23 23 26301 1 . TYR 24 24 26301 1 . ILE 25 25 26301 1 . LEU 26 26 26301 1 . ASP 27 27 26301 1 . ALA 28 28 26301 1 . ALA 29 29 26301 1 . GLU 30 30 26301 1 . THR 31 31 26301 1 . ALA 32 32 26301 1 . GLY 33 33 26301 1 . VAL 34 34 26301 1 . GLU 35 35 26301 1 . LEU 36 36 26301 1 . PRO 37 37 26301 1 . TYR 38 38 26301 1 . SER 39 39 26301 1 . CYS 40 40 26301 1 . ARG 41 41 26301 1 . ALA 42 42 26301 1 . GLY 43 43 26301 1 . ALA 44 44 26301 1 . CYS 45 45 26301 1 . SER 46 46 26301 1 . THR 47 47 26301 1 . CYS 48 48 26301 1 . ALA 49 49 26301 1 . GLY 50 50 26301 1 . LYS 51 51 26301 1 . ILE 52 52 26301 1 . GLU 53 53 26301 1 . SER 54 54 26301 1 . GLY 55 55 26301 1 . SER 56 56 26301 1 . VAL 57 57 26301 1 . ASP 58 58 26301 1 . GLN 59 59 26301 1 . SER 60 60 26301 1 . ASP 61 61 26301 1 . GLY 62 62 26301 1 . SER 63 63 26301 1 . PHE 64 64 26301 1 . LEU 65 65 26301 1 . ASP 66 66 26301 1 . ASP 67 67 26301 1 . GLY 68 68 26301 1 . GLN 69 69 26301 1 . GLN 70 70 26301 1 . GLU 71 71 26301 1 . GLU 72 72 26301 1 . GLY 73 73 26301 1 . TYR 74 74 26301 1 . VAL 75 75 26301 1 . LEU 76 76 26301 1 . THR 77 77 26301 1 . CYS 78 78 26301 1 . VAL 79 79 26301 1 . SER 80 80 26301 1 . TYR 81 81 26301 1 . PRO 82 82 26301 1 . LYS 83 83 26301 1 . SER 84 84 26301 1 . ASP 85 85 26301 1 . CYS 86 86 26301 1 . VAL 87 87 26301 1 . ILE 88 88 26301 1 . HIS 89 89 26301 1 . THR 90 90 26301 1 . HIS 91 91 26301 1 . LYS 92 92 26301 1 . GLU 93 93 26301 1 . GLY 94 94 26301 1 . ASP 95 95 26301 1 . LEU 96 96 26301 1 . TYR 97 97 26301 1 stop_ save_ save_entity_FES _Entity.Sf_category entity _Entity.Sf_framecode entity_FES _Entity.Entry_ID 26301 _Entity.ID 2 _Entity.BMRB_code FES _Entity.Name 'FE2/S2 (INORGANIC) CLUSTER' _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 FES _Entity.Nonpolymer_comp_label $chem_comp_FES _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 175.820 _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 'FE2/S2 (INORGANIC) CLUSTER' BMRB 26301 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FE2/S2 (INORGANIC) CLUSTER' BMRB 26301 2 FES 'Three letter code' 26301 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 FES $chem_comp_FES 26301 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 26301 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 4577 organism . 'Zea mays' 'Zea mays' . . Eukaryota Viridiplantae Zea mays . . . . . . . . . . . . Maize 26301 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 26301 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . . . BL21(DE3) . . plasmid . . pKK233-2 . . . 26301 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 26301 _Chem_comp.ID FES _Chem_comp.Provenance PDB _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FES _Chem_comp.PDB_code FES _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 FES _Chem_comp.Number_atoms_all 4 _Chem_comp.Number_atoms_nh 4 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/2Fe.2S _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Fe2 S2' _Chem_comp.Formula_weight 175.820 _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 1CZP _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/2Fe.2S InChI InChI 1.03 26301 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 26301 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 26301 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 26301 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 26301 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26301 FES [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 26301 FES 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 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26301 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 26301 FES 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 FE1 FE1 FE1 FE1 . FE . . N 0 . . . 0 no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 26301 FES FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 26301 FES S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 26301 FES S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 26301 FES stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE1 S1 no N 1 . 26301 FES 2 . SING FE1 S2 no N 2 . 26301 FES 3 . SING FE2 S1 no N 3 . 26301 FES 4 . SING FE2 S2 no N 4 . 26301 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26301 _Sample.ID 1 _Sample.Name 'FdIII maize' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FdIII '[U-13C; U-15N]' 1 $assembly_1 1 $entity_1 . protein 0.5 . . mM . . . . 26301 1 2 FES 'natural abundance' 1 $assembly_1 2 $entity_FES . . 0.5 . . mM . . . . 26301 1 3 'potassium phosphate' 'natural abundance' . . . . . buffer 50 . . mM . . . . 26301 1 4 'potassium chloride' 'natural abundance' . . . . . salt 10 . . mM . . . . 26301 1 5 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 26301 1 6 D2O [U-2H] . . . . . solvent 10 . . % . . . . 26301 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 26301 _Sample_condition_list.ID 1 _Sample_condition_list.Name '3d triple resonance' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 26301 1 pH 7.0 . pH 26301 1 pressure 1 . atm 26301 1 temperature 298 . K 26301 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 26301 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 26301 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 26301 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 500' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 26301 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26301 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26301 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26301 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26301 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26301 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26301 1 7 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 26301 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 26301 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'FdIII cs' _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 external indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 26301 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 26301 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 26301 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 26301 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'FdIII chemical shift' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 26301 1 2 '3D HNCACB' 1 $sample_1 isotropic 26301 1 3 '3D CBCA(CO)NH' 1 $sample_1 isotropic 26301 1 4 '3D HNCA' 1 $sample_1 isotropic 26301 1 5 '3D HN(CO)CA' 1 $sample_1 isotropic 26301 1 6 '3D HNCO' 1 $sample_1 isotropic 26301 1 7 '3D HN(CA)CO' 1 $sample_1 isotropic 26301 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 26301 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ALA C C 13 172.145 0.100 . 1 . . . . . 1 ALA C . 26301 1 2 . 1 . 1 1 1 ALA CA C 13 51.741 0.300 . 1 . . . . . 1 ALA CA . 26301 1 3 . 1 . 1 1 1 ALA CB C 13 19.928 0.300 . 1 . . . . . 1 ALA CB . 26301 1 4 . 1 . 1 2 2 VAL H H 1 7.979 0.020 . 1 . . . . . 2 VAL H . 26301 1 5 . 1 . 1 2 2 VAL C C 13 174.298 0.100 . 1 . . . . . 2 VAL C . 26301 1 6 . 1 . 1 2 2 VAL CA C 13 61.441 0.300 . 1 . . . . . 2 VAL CA . 26301 1 7 . 1 . 1 2 2 VAL CB C 13 33.858 0.300 . 1 . . . . . 2 VAL CB . 26301 1 8 . 1 . 1 2 2 VAL N N 15 119.114 0.150 . 1 . . . . . 2 VAL N . 26301 1 9 . 1 . 1 3 3 TYR H H 1 8.373 0.020 . 1 . . . . . 3 TYR H . 26301 1 10 . 1 . 1 3 3 TYR C C 13 173.806 0.100 . 1 . . . . . 3 TYR C . 26301 1 11 . 1 . 1 3 3 TYR CA C 13 56.632 0.300 . 1 . . . . . 3 TYR CA . 26301 1 12 . 1 . 1 3 3 TYR CB C 13 41.583 0.300 . 1 . . . . . 3 TYR CB . 26301 1 13 . 1 . 1 3 3 TYR N N 15 126.942 0.150 . 1 . . . . . 3 TYR N . 26301 1 14 . 1 . 1 4 4 LYS H H 1 9.133 0.020 . 1 . . . . . 4 LYS H . 26301 1 15 . 1 . 1 4 4 LYS C C 13 176.286 0.100 . 1 . . . . . 4 LYS C . 26301 1 16 . 1 . 1 4 4 LYS CA C 13 54.769 0.300 . 1 . . . . . 4 LYS CA . 26301 1 17 . 1 . 1 4 4 LYS CB C 13 32.884 0.300 . 1 . . . . . 4 LYS CB . 26301 1 18 . 1 . 1 4 4 LYS N N 15 121.190 0.150 . 1 . . . . . 4 LYS N . 26301 1 19 . 1 . 1 5 5 VAL H H 1 8.534 0.020 . 1 . . . . . 5 VAL H . 26301 1 20 . 1 . 1 5 5 VAL C C 13 172.692 0.100 . 1 . . . . . 5 VAL C . 26301 1 21 . 1 . 1 5 5 VAL CA C 13 60.705 0.300 . 1 . . . . . 5 VAL CA . 26301 1 22 . 1 . 1 5 5 VAL N N 15 125.772 0.150 . 1 . . . . . 5 VAL N . 26301 1 23 . 1 . 1 6 6 LYS H H 1 8.489 0.020 . 1 . . . . . 6 LYS H . 26301 1 24 . 1 . 1 6 6 LYS C C 13 174.556 0.100 . 1 . . . . . 6 LYS C . 26301 1 25 . 1 . 1 6 6 LYS CA C 13 54.112 0.300 . 1 . . . . . 6 LYS CA . 26301 1 26 . 1 . 1 6 6 LYS CB C 13 34.973 0.300 . 1 . . . . . 6 LYS CB . 26301 1 27 . 1 . 1 6 6 LYS N N 15 126.787 0.150 . 1 . . . . . 6 LYS N . 26301 1 28 . 1 . 1 7 7 LEU H H 1 9.231 0.020 . 1 . . . . . 7 LEU H . 26301 1 29 . 1 . 1 7 7 LEU C C 13 176.571 0.100 . 1 . . . . . 7 LEU C . 26301 1 30 . 1 . 1 7 7 LEU CA C 13 52.098 0.300 . 1 . . . . . 7 LEU CA . 26301 1 31 . 1 . 1 7 7 LEU CB C 13 43.262 0.300 . 1 . . . . . 7 LEU CB . 26301 1 32 . 1 . 1 7 7 LEU N N 15 125.294 0.150 . 1 . . . . . 7 LEU N . 26301 1 33 . 1 . 1 8 8 VAL H H 1 8.685 0.020 . 1 . . . . . 8 VAL H . 26301 1 34 . 1 . 1 8 8 VAL C C 13 177.016 0.100 . 1 . . . . . 8 VAL C . 26301 1 35 . 1 . 1 8 8 VAL CA C 13 61.245 0.300 . 1 . . . . . 8 VAL CA . 26301 1 36 . 1 . 1 8 8 VAL CB C 13 33.035 0.300 . 1 . . . . . 8 VAL CB . 26301 1 37 . 1 . 1 8 8 VAL N N 15 123.645 0.150 . 1 . . . . . 8 VAL N . 26301 1 38 . 1 . 1 9 9 GLY H H 1 9.161 0.020 . 1 . . . . . 9 GLY H . 26301 1 39 . 1 . 1 9 9 GLY C C 13 174.337 0.100 . 1 . . . . . 9 GLY C . 26301 1 40 . 1 . 1 9 9 GLY CA C 13 44.931 0.300 . 1 . . . . . 9 GLY CA . 26301 1 41 . 1 . 1 9 9 GLY N N 15 115.774 0.150 . 1 . . . . . 9 GLY N . 26301 1 42 . 1 . 1 10 10 PRO C C 13 178.069 0.100 . 1 . . . . . 10 PRO C . 26301 1 43 . 1 . 1 10 10 PRO CA C 13 64.668 0.300 . 1 . . . . . 10 PRO CA . 26301 1 44 . 1 . 1 10 10 PRO CB C 13 32.087 0.300 . 1 . . . . . 10 PRO CB . 26301 1 45 . 1 . 1 11 11 GLU H H 1 8.813 0.020 . 1 . . . . . 11 GLU H . 26301 1 46 . 1 . 1 11 11 GLU C C 13 176.867 0.100 . 1 . . . . . 11 GLU C . 26301 1 47 . 1 . 1 11 11 GLU CA C 13 55.406 0.300 . 1 . . . . . 11 GLU CA . 26301 1 48 . 1 . 1 11 11 GLU CB C 13 28.924 0.300 . 1 . . . . . 11 GLU CB . 26301 1 49 . 1 . 1 11 11 GLU N N 15 117.769 0.150 . 1 . . . . . 11 GLU N . 26301 1 50 . 1 . 1 12 12 GLY H H 1 8.117 0.020 . 1 . . . . . 12 GLY H . 26301 1 51 . 1 . 1 12 12 GLY C C 13 174.214 0.100 . 1 . . . . . 12 GLY C . 26301 1 52 . 1 . 1 12 12 GLY CA C 13 45.313 0.300 . 1 . . . . . 12 GLY CA . 26301 1 53 . 1 . 1 12 12 GLY N N 15 108.332 0.150 . 1 . . . . . 12 GLY N . 26301 1 54 . 1 . 1 13 13 GLU H H 1 9.346 0.020 . 1 . . . . . 13 GLU H . 26301 1 55 . 1 . 1 13 13 GLU C C 13 175.571 0.100 . 1 . . . . . 13 GLU C . 26301 1 56 . 1 . 1 13 13 GLU CA C 13 56.737 0.300 . 1 . . . . . 13 GLU CA . 26301 1 57 . 1 . 1 13 13 GLU N N 15 123.947 0.150 . 1 . . . . . 13 GLU N . 26301 1 58 . 1 . 1 14 14 GLU H H 1 8.419 0.020 . 1 . . . . . 14 GLU H . 26301 1 59 . 1 . 1 14 14 GLU C C 13 176.141 0.100 . 1 . . . . . 14 GLU C . 26301 1 60 . 1 . 1 14 14 GLU CA C 13 54.664 0.300 . 1 . . . . . 14 GLU CA . 26301 1 61 . 1 . 1 14 14 GLU CB C 13 33.389 0.300 . 1 . . . . . 14 GLU CB . 26301 1 62 . 1 . 1 14 14 GLU N N 15 122.214 0.150 . 1 . . . . . 14 GLU N . 26301 1 63 . 1 . 1 15 15 HIS H H 1 8.692 0.020 . 1 . . . . . 15 HIS H . 26301 1 64 . 1 . 1 15 15 HIS C C 13 173.102 0.100 . 1 . . . . . 15 HIS C . 26301 1 65 . 1 . 1 15 15 HIS CA C 13 55.964 0.300 . 1 . . . . . 15 HIS CA . 26301 1 66 . 1 . 1 15 15 HIS N N 15 118.949 0.150 . 1 . . . . . 15 HIS N . 26301 1 67 . 1 . 1 16 16 GLU H H 1 8.989 0.020 . 1 . . . . . 16 GLU H . 26301 1 68 . 1 . 1 16 16 GLU C C 13 175.022 0.100 . 1 . . . . . 16 GLU C . 26301 1 69 . 1 . 1 16 16 GLU CA C 13 54.810 0.300 . 1 . . . . . 16 GLU CA . 26301 1 70 . 1 . 1 16 16 GLU N N 15 123.774 0.150 . 1 . . . . . 16 GLU N . 26301 1 71 . 1 . 1 17 17 PHE H H 1 8.279 0.020 . 1 . . . . . 17 PHE H . 26301 1 72 . 1 . 1 17 17 PHE C C 13 172.700 0.100 . 1 . . . . . 17 PHE C . 26301 1 73 . 1 . 1 17 17 PHE CA C 13 55.648 0.300 . 1 . . . . . 17 PHE CA . 26301 1 74 . 1 . 1 17 17 PHE CB C 13 40.847 0.300 . 1 . . . . . 17 PHE CB . 26301 1 75 . 1 . 1 17 17 PHE N N 15 120.685 0.150 . 1 . . . . . 17 PHE N . 26301 1 76 . 1 . 1 18 18 ASP H H 1 8.491 0.020 . 1 . . . . . 18 ASP H . 26301 1 77 . 1 . 1 18 18 ASP CA C 13 54.264 0.300 . 1 . . . . . 18 ASP CA . 26301 1 78 . 1 . 1 18 18 ASP CB C 13 41.594 0.300 . 1 . . . . . 18 ASP CB . 26301 1 79 . 1 . 1 18 18 ASP N N 15 119.761 0.150 . 1 . . . . . 18 ASP N . 26301 1 80 . 1 . 1 19 19 ALA H H 1 9.622 0.020 . 1 . . . . . 19 ALA H . 26301 1 81 . 1 . 1 19 19 ALA C C 13 173.542 0.100 . 1 . . . . . 19 ALA C . 26301 1 82 . 1 . 1 19 19 ALA CA C 13 48.765 0.300 . 1 . . . . . 19 ALA CA . 26301 1 83 . 1 . 1 19 19 ALA CB C 13 22.293 0.300 . 1 . . . . . 19 ALA CB . 26301 1 84 . 1 . 1 19 19 ALA N N 15 128.051 0.150 . 1 . . . . . 19 ALA N . 26301 1 85 . 1 . 1 20 20 PRO C C 13 177.320 0.100 . 1 . . . . . 20 PRO C . 26301 1 86 . 1 . 1 20 20 PRO CA C 13 62.548 0.300 . 1 . . . . . 20 PRO CA . 26301 1 87 . 1 . 1 21 21 ASP H H 1 8.325 0.020 . 1 . . . . . 21 ASP H . 26301 1 88 . 1 . 1 21 21 ASP CA C 13 55.102 0.300 . 1 . . . . . 21 ASP CA . 26301 1 89 . 1 . 1 21 21 ASP N N 15 118.380 0.150 . 1 . . . . . 21 ASP N . 26301 1 90 . 1 . 1 22 22 ASP H H 1 7.986 0.020 . 1 . . . . . 22 ASP H . 26301 1 91 . 1 . 1 22 22 ASP C C 13 175.203 0.100 . 1 . . . . . 22 ASP C . 26301 1 92 . 1 . 1 22 22 ASP CA C 13 52.079 0.300 . 1 . . . . . 22 ASP CA . 26301 1 93 . 1 . 1 22 22 ASP CB C 13 39.460 0.300 . 1 . . . . . 22 ASP CB . 26301 1 94 . 1 . 1 22 22 ASP N N 15 116.335 0.150 . 1 . . . . . 22 ASP N . 26301 1 95 . 1 . 1 23 23 ALA H H 1 7.825 0.020 . 1 . . . . . 23 ALA H . 26301 1 96 . 1 . 1 23 23 ALA C C 13 176.079 0.100 . 1 . . . . . 23 ALA C . 26301 1 97 . 1 . 1 23 23 ALA CA C 13 50.234 0.300 . 1 . . . . . 23 ALA CA . 26301 1 98 . 1 . 1 23 23 ALA CB C 13 22.184 0.300 . 1 . . . . . 23 ALA CB . 26301 1 99 . 1 . 1 23 23 ALA N N 15 122.630 0.150 . 1 . . . . . 23 ALA N . 26301 1 100 . 1 . 1 24 24 TYR H H 1 8.699 0.020 . 1 . . . . . 24 TYR H . 26301 1 101 . 1 . 1 24 24 TYR C C 13 179.697 0.100 . 1 . . . . . 24 TYR C . 26301 1 102 . 1 . 1 24 24 TYR CA C 13 54.944 0.300 . 1 . . . . . 24 TYR CA . 26301 1 103 . 1 . 1 24 24 TYR CB C 13 38.097 0.300 . 1 . . . . . 24 TYR CB . 26301 1 104 . 1 . 1 24 24 TYR N N 15 120.818 0.150 . 1 . . . . . 24 TYR N . 26301 1 105 . 1 . 1 25 25 ILE H H 1 9.288 0.020 . 1 . . . . . 25 ILE H . 26301 1 106 . 1 . 1 25 25 ILE C C 13 176.942 0.100 . 1 . . . . . 25 ILE C . 26301 1 107 . 1 . 1 25 25 ILE CA C 13 65.681 0.300 . 1 . . . . . 25 ILE CA . 26301 1 108 . 1 . 1 25 25 ILE N N 15 121.127 0.150 . 1 . . . . . 25 ILE N . 26301 1 109 . 1 . 1 26 26 LEU H H 1 7.382 0.020 . 1 . . . . . 26 LEU H . 26301 1 110 . 1 . 1 26 26 LEU C C 13 176.510 0.100 . 1 . . . . . 26 LEU C . 26301 1 111 . 1 . 1 26 26 LEU CA C 13 58.910 0.300 . 1 . . . . . 26 LEU CA . 26301 1 112 . 1 . 1 26 26 LEU CB C 13 43.120 0.300 . 1 . . . . . 26 LEU CB . 26301 1 113 . 1 . 1 26 26 LEU N N 15 116.245 0.150 . 1 . . . . . 26 LEU N . 26301 1 114 . 1 . 1 27 27 ASP H H 1 6.672 0.020 . 1 . . . . . 27 ASP H . 26301 1 115 . 1 . 1 27 27 ASP C C 13 178.502 0.100 . 1 . . . . . 27 ASP C . 26301 1 116 . 1 . 1 27 27 ASP CA C 13 57.628 0.300 . 1 . . . . . 27 ASP CA . 26301 1 117 . 1 . 1 27 27 ASP CB C 13 40.577 0.300 . 1 . . . . . 27 ASP CB . 26301 1 118 . 1 . 1 27 27 ASP N N 15 116.284 0.150 . 1 . . . . . 27 ASP N . 26301 1 119 . 1 . 1 28 28 ALA H H 1 8.335 0.020 . 1 . . . . . 28 ALA H . 26301 1 120 . 1 . 1 28 28 ALA C C 13 180.120 0.100 . 1 . . . . . 28 ALA C . 26301 1 121 . 1 . 1 28 28 ALA CA C 13 55.219 0.300 . 1 . . . . . 28 ALA CA . 26301 1 122 . 1 . 1 28 28 ALA CB C 13 18.638 0.300 . 1 . . . . . 28 ALA CB . 26301 1 123 . 1 . 1 28 28 ALA N N 15 123.590 0.150 . 1 . . . . . 28 ALA N . 26301 1 124 . 1 . 1 29 29 ALA C C 13 179.276 0.100 . 1 . . . . . 29 ALA C . 26301 1 125 . 1 . 1 29 29 ALA CA C 13 54.414 0.300 . 1 . . . . . 29 ALA CA . 26301 1 126 . 1 . 1 29 29 ALA CB C 13 18.315 0.300 . 1 . . . . . 29 ALA CB . 26301 1 127 . 1 . 1 30 30 GLU H H 1 8.125 0.020 . 1 . . . . . 30 GLU H . 26301 1 128 . 1 . 1 30 30 GLU C C 13 182.207 0.100 . 1 . . . . . 30 GLU C . 26301 1 129 . 1 . 1 30 30 GLU CA C 13 59.579 0.300 . 1 . . . . . 30 GLU CA . 26301 1 130 . 1 . 1 30 30 GLU CB C 13 29.205 0.300 . 1 . . . . . 30 GLU CB . 26301 1 131 . 1 . 1 30 30 GLU N N 15 119.137 0.150 . 1 . . . . . 30 GLU N . 26301 1 132 . 1 . 1 31 31 THR H H 1 8.305 0.020 . 1 . . . . . 31 THR H . 26301 1 133 . 1 . 1 31 31 THR C C 13 174.921 0.100 . 1 . . . . . 31 THR C . 26301 1 134 . 1 . 1 31 31 THR CA C 13 66.649 0.300 . 1 . . . . . 31 THR CA . 26301 1 135 . 1 . 1 31 31 THR CB C 13 68.666 0.300 . 1 . . . . . 31 THR CB . 26301 1 136 . 1 . 1 31 31 THR N N 15 119.425 0.150 . 1 . . . . . 31 THR N . 26301 1 137 . 1 . 1 32 32 ALA H H 1 7.216 0.020 . 1 . . . . . 32 ALA H . 26301 1 138 . 1 . 1 32 32 ALA C C 13 176.859 0.100 . 1 . . . . . 32 ALA C . 26301 1 139 . 1 . 1 32 32 ALA CA C 13 52.194 0.300 . 1 . . . . . 32 ALA CA . 26301 1 140 . 1 . 1 32 32 ALA CB C 13 18.844 0.300 . 1 . . . . . 32 ALA CB . 26301 1 141 . 1 . 1 32 32 ALA N N 15 122.494 0.150 . 1 . . . . . 32 ALA N . 26301 1 142 . 1 . 1 33 33 GLY H H 1 7.768 0.020 . 1 . . . . . 33 GLY H . 26301 1 143 . 1 . 1 33 33 GLY C C 13 173.923 0.100 . 1 . . . . . 33 GLY C . 26301 1 144 . 1 . 1 33 33 GLY CA C 13 45.623 0.300 . 1 . . . . . 33 GLY CA . 26301 1 145 . 1 . 1 33 33 GLY N N 15 107.345 0.150 . 1 . . . . . 33 GLY N . 26301 1 146 . 1 . 1 34 34 VAL H H 1 8.102 0.020 . 1 . . . . . 34 VAL H . 26301 1 147 . 1 . 1 34 34 VAL C C 13 174.201 0.100 . 1 . . . . . 34 VAL C . 26301 1 148 . 1 . 1 34 34 VAL CA C 13 61.690 0.300 . 1 . . . . . 34 VAL CA . 26301 1 149 . 1 . 1 34 34 VAL CB C 13 32.031 0.300 . 1 . . . . . 34 VAL CB . 26301 1 150 . 1 . 1 34 34 VAL N N 15 123.471 0.150 . 1 . . . . . 34 VAL N . 26301 1 151 . 1 . 1 35 35 GLU H H 1 8.244 0.020 . 1 . . . . . 35 GLU H . 26301 1 152 . 1 . 1 35 35 GLU C C 13 175.515 0.100 . 1 . . . . . 35 GLU C . 26301 1 153 . 1 . 1 35 35 GLU CA C 13 55.912 0.300 . 1 . . . . . 35 GLU CA . 26301 1 154 . 1 . 1 35 35 GLU CB C 13 30.441 0.300 . 1 . . . . . 35 GLU CB . 26301 1 155 . 1 . 1 35 35 GLU N N 15 126.397 0.150 . 1 . . . . . 35 GLU N . 26301 1 156 . 1 . 1 36 36 LEU H H 1 8.177 0.020 . 1 . . . . . 36 LEU H . 26301 1 157 . 1 . 1 36 36 LEU C C 13 174.756 0.100 . 1 . . . . . 36 LEU C . 26301 1 158 . 1 . 1 36 36 LEU CA C 13 51.567 0.300 . 1 . . . . . 36 LEU CA . 26301 1 159 . 1 . 1 36 36 LEU CB C 13 43.987 0.300 . 1 . . . . . 36 LEU CB . 26301 1 160 . 1 . 1 36 36 LEU N N 15 126.448 0.150 . 1 . . . . . 36 LEU N . 26301 1 161 . 1 . 1 49 49 ALA C C 13 178.465 0.100 . 1 . . . . . 49 ALA C . 26301 1 162 . 1 . 1 49 49 ALA CA C 13 53.480 0.300 . 1 . . . . . 49 ALA CA . 26301 1 163 . 1 . 1 49 49 ALA CB C 13 18.887 0.300 . 1 . . . . . 49 ALA CB . 26301 1 164 . 1 . 1 50 50 GLY H H 1 9.567 0.020 . 1 . . . . . 50 GLY H . 26301 1 165 . 1 . 1 50 50 GLY C C 13 171.410 0.100 . 1 . . . . . 50 GLY C . 26301 1 166 . 1 . 1 50 50 GLY CA C 13 44.017 0.300 . 1 . . . . . 50 GLY CA . 26301 1 167 . 1 . 1 50 50 GLY N N 15 111.766 0.150 . 1 . . . . . 50 GLY N . 26301 1 168 . 1 . 1 51 51 LYS H H 1 9.504 0.020 . 1 . . . . . 51 LYS H . 26301 1 169 . 1 . 1 51 51 LYS C C 13 175.432 0.100 . 1 . . . . . 51 LYS C . 26301 1 170 . 1 . 1 51 51 LYS CA C 13 55.332 0.300 . 1 . . . . . 51 LYS CA . 26301 1 171 . 1 . 1 51 51 LYS CB C 13 37.862 0.300 . 1 . . . . . 51 LYS CB . 26301 1 172 . 1 . 1 51 51 LYS N N 15 121.927 0.150 . 1 . . . . . 51 LYS N . 26301 1 173 . 1 . 1 52 52 ILE H H 1 9.581 0.020 . 1 . . . . . 52 ILE H . 26301 1 174 . 1 . 1 52 52 ILE C C 13 174.931 0.100 . 1 . . . . . 52 ILE C . 26301 1 175 . 1 . 1 52 52 ILE CA C 13 62.435 0.300 . 1 . . . . . 52 ILE CA . 26301 1 176 . 1 . 1 52 52 ILE CB C 13 40.495 0.300 . 1 . . . . . 52 ILE CB . 26301 1 177 . 1 . 1 52 52 ILE N N 15 130.124 0.150 . 1 . . . . . 52 ILE N . 26301 1 178 . 1 . 1 53 53 GLU H H 1 9.081 0.020 . 1 . . . . . 53 GLU H . 26301 1 179 . 1 . 1 53 53 GLU C C 13 175.747 0.100 . 1 . . . . . 53 GLU C . 26301 1 180 . 1 . 1 53 53 GLU CA C 13 57.021 0.300 . 1 . . . . . 53 GLU CA . 26301 1 181 . 1 . 1 53 53 GLU CB C 13 31.466 0.300 . 1 . . . . . 53 GLU CB . 26301 1 182 . 1 . 1 53 53 GLU N N 15 129.836 0.150 . 1 . . . . . 53 GLU N . 26301 1 183 . 1 . 1 54 54 SER H H 1 7.725 0.020 . 1 . . . . . 54 SER H . 26301 1 184 . 1 . 1 54 54 SER C C 13 172.978 0.100 . 1 . . . . . 54 SER C . 26301 1 185 . 1 . 1 54 54 SER CA C 13 57.599 0.300 . 1 . . . . . 54 SER CA . 26301 1 186 . 1 . 1 54 54 SER CB C 13 64.895 0.300 . 1 . . . . . 54 SER CB . 26301 1 187 . 1 . 1 54 54 SER N N 15 111.673 0.150 . 1 . . . . . 54 SER N . 26301 1 188 . 1 . 1 55 55 GLY H H 1 8.533 0.020 . 1 . . . . . 55 GLY H . 26301 1 189 . 1 . 1 55 55 GLY C C 13 172.254 0.100 . 1 . . . . . 55 GLY C . 26301 1 190 . 1 . 1 55 55 GLY CA C 13 44.176 0.300 . 1 . . . . . 55 GLY CA . 26301 1 191 . 1 . 1 55 55 GLY N N 15 110.858 0.150 . 1 . . . . . 55 GLY N . 26301 1 192 . 1 . 1 56 56 SER H H 1 7.315 0.020 . 1 . . . . . 56 SER H . 26301 1 193 . 1 . 1 56 56 SER CA C 13 56.959 0.300 . 1 . . . . . 56 SER CA . 26301 1 194 . 1 . 1 56 56 SER CB C 13 65.932 0.300 . 1 . . . . . 56 SER CB . 26301 1 195 . 1 . 1 56 56 SER N N 15 111.636 0.150 . 1 . . . . . 56 SER N . 26301 1 196 . 1 . 1 57 57 VAL H H 1 8.546 0.020 . 1 . . . . . 57 VAL H . 26301 1 197 . 1 . 1 57 57 VAL C C 13 175.026 0.100 . 1 . . . . . 57 VAL C . 26301 1 198 . 1 . 1 57 57 VAL CA C 13 58.433 0.300 . 1 . . . . . 57 VAL CA . 26301 1 199 . 1 . 1 57 57 VAL CB C 13 36.207 0.300 . 1 . . . . . 57 VAL CB . 26301 1 200 . 1 . 1 57 57 VAL N N 15 113.485 0.150 . 1 . . . . . 57 VAL N . 26301 1 201 . 1 . 1 58 58 ASP H H 1 9.191 0.020 . 1 . . . . . 58 ASP H . 26301 1 202 . 1 . 1 58 58 ASP C C 13 176.254 0.100 . 1 . . . . . 58 ASP C . 26301 1 203 . 1 . 1 58 58 ASP CA C 13 53.081 0.300 . 1 . . . . . 58 ASP CA . 26301 1 204 . 1 . 1 58 58 ASP CB C 13 43.013 0.300 . 1 . . . . . 58 ASP CB . 26301 1 205 . 1 . 1 58 58 ASP N N 15 119.952 0.150 . 1 . . . . . 58 ASP N . 26301 1 206 . 1 . 1 59 59 GLN H H 1 9.598 0.020 . 1 . . . . . 59 GLN H . 26301 1 207 . 1 . 1 59 59 GLN C C 13 177.505 0.100 . 1 . . . . . 59 GLN C . 26301 1 208 . 1 . 1 59 59 GLN CA C 13 53.298 0.300 . 1 . . . . . 59 GLN CA . 26301 1 209 . 1 . 1 59 59 GLN CB C 13 28.358 0.300 . 1 . . . . . 59 GLN CB . 26301 1 210 . 1 . 1 59 59 GLN N N 15 125.370 0.150 . 1 . . . . . 59 GLN N . 26301 1 211 . 1 . 1 60 60 SER H H 1 8.694 0.020 . 1 . . . . . 60 SER H . 26301 1 212 . 1 . 1 60 60 SER CA C 13 61.952 0.300 . 1 . . . . . 60 SER CA . 26301 1 213 . 1 . 1 60 60 SER CB C 13 63.251 0.300 . 1 . . . . . 60 SER CB . 26301 1 214 . 1 . 1 60 60 SER N N 15 121.318 0.150 . 1 . . . . . 60 SER N . 26301 1 215 . 1 . 1 61 61 ASP H H 1 9.244 0.020 . 1 . . . . . 61 ASP H . 26301 1 216 . 1 . 1 61 61 ASP C C 13 177.643 0.100 . 1 . . . . . 61 ASP C . 26301 1 217 . 1 . 1 61 61 ASP CA C 13 55.986 0.300 . 1 . . . . . 61 ASP CA . 26301 1 218 . 1 . 1 61 61 ASP CB C 13 40.406 0.300 . 1 . . . . . 61 ASP CB . 26301 1 219 . 1 . 1 61 61 ASP N N 15 120.613 0.150 . 1 . . . . . 61 ASP N . 26301 1 220 . 1 . 1 62 62 GLY H H 1 8.199 0.020 . 1 . . . . . 62 GLY H . 26301 1 221 . 1 . 1 62 62 GLY C C 13 172.785 0.100 . 1 . . . . . 62 GLY C . 26301 1 222 . 1 . 1 62 62 GLY CA C 13 45.621 0.300 . 1 . . . . . 62 GLY CA . 26301 1 223 . 1 . 1 62 62 GLY N N 15 106.565 0.150 . 1 . . . . . 62 GLY N . 26301 1 224 . 1 . 1 63 63 SER H H 1 8.798 0.020 . 1 . . . . . 63 SER H . 26301 1 225 . 1 . 1 63 63 SER C C 13 174.720 0.100 . 1 . . . . . 63 SER C . 26301 1 226 . 1 . 1 63 63 SER CA C 13 57.893 0.300 . 1 . . . . . 63 SER CA . 26301 1 227 . 1 . 1 63 63 SER CB C 13 65.750 0.300 . 1 . . . . . 63 SER CB . 26301 1 228 . 1 . 1 63 63 SER N N 15 112.778 0.150 . 1 . . . . . 63 SER N . 26301 1 229 . 1 . 1 64 64 PHE H H 1 7.615 0.020 . 1 . . . . . 64 PHE H . 26301 1 230 . 1 . 1 64 64 PHE N N 15 123.108 0.150 . 1 . . . . . 64 PHE N . 26301 1 231 . 1 . 1 65 65 LEU H H 1 8.792 0.020 . 1 . . . . . 65 LEU H . 26301 1 232 . 1 . 1 65 65 LEU C C 13 177.824 0.100 . 1 . . . . . 65 LEU C . 26301 1 233 . 1 . 1 65 65 LEU CA C 13 53.793 0.300 . 1 . . . . . 65 LEU CA . 26301 1 234 . 1 . 1 65 65 LEU N N 15 116.414 0.150 . 1 . . . . . 65 LEU N . 26301 1 235 . 1 . 1 66 66 ASP C C 13 176.619 0.100 . 1 . . . . . 66 ASP C . 26301 1 236 . 1 . 1 66 66 ASP CA C 13 52.442 0.300 . 1 . . . . . 66 ASP CA . 26301 1 237 . 1 . 1 67 67 ASP H H 1 8.459 0.020 . 1 . . . . . 67 ASP H . 26301 1 238 . 1 . 1 67 67 ASP C C 13 179.023 0.100 . 1 . . . . . 67 ASP C . 26301 1 239 . 1 . 1 67 67 ASP CA C 13 58.045 0.300 . 1 . . . . . 67 ASP CA . 26301 1 240 . 1 . 1 67 67 ASP CB C 13 40.612 0.300 . 1 . . . . . 67 ASP CB . 26301 1 241 . 1 . 1 67 67 ASP N N 15 118.251 0.150 . 1 . . . . . 67 ASP N . 26301 1 242 . 1 . 1 68 68 GLY H H 1 8.456 0.020 . 1 . . . . . 68 GLY H . 26301 1 243 . 1 . 1 68 68 GLY C C 13 176.899 0.100 . 1 . . . . . 68 GLY C . 26301 1 244 . 1 . 1 68 68 GLY CA C 13 47.227 0.300 . 1 . . . . . 68 GLY CA . 26301 1 245 . 1 . 1 68 68 GLY N N 15 109.419 0.150 . 1 . . . . . 68 GLY N . 26301 1 246 . 1 . 1 69 69 GLN H H 1 8.464 0.020 . 1 . . . . . 69 GLN H . 26301 1 247 . 1 . 1 69 69 GLN C C 13 179.706 0.100 . 1 . . . . . 69 GLN C . 26301 1 248 . 1 . 1 69 69 GLN CA C 13 58.729 0.300 . 1 . . . . . 69 GLN CA . 26301 1 249 . 1 . 1 69 69 GLN N N 15 122.196 0.150 . 1 . . . . . 69 GLN N . 26301 1 250 . 1 . 1 70 70 GLN H H 1 8.191 0.020 . 1 . . . . . 70 GLN H . 26301 1 251 . 1 . 1 70 70 GLN C C 13 180.892 0.100 . 1 . . . . . 70 GLN C . 26301 1 252 . 1 . 1 70 70 GLN CA C 13 59.635 0.300 . 1 . . . . . 70 GLN CA . 26301 1 253 . 1 . 1 70 70 GLN CB C 13 28.268 0.300 . 1 . . . . . 70 GLN CB . 26301 1 254 . 1 . 1 70 70 GLN N N 15 117.819 0.150 . 1 . . . . . 70 GLN N . 26301 1 255 . 1 . 1 71 71 GLU H H 1 8.561 0.020 . 1 . . . . . 71 GLU H . 26301 1 256 . 1 . 1 71 71 GLU C C 13 178.387 0.100 . 1 . . . . . 71 GLU C . 26301 1 257 . 1 . 1 71 71 GLU CA C 13 59.485 0.300 . 1 . . . . . 71 GLU CA . 26301 1 258 . 1 . 1 71 71 GLU CB C 13 29.246 0.300 . 1 . . . . . 71 GLU CB . 26301 1 259 . 1 . 1 71 71 GLU N N 15 123.312 0.150 . 1 . . . . . 71 GLU N . 26301 1 260 . 1 . 1 72 72 GLU H H 1 7.684 0.020 . 1 . . . . . 72 GLU H . 26301 1 261 . 1 . 1 72 72 GLU C C 13 175.957 0.100 . 1 . . . . . 72 GLU C . 26301 1 262 . 1 . 1 72 72 GLU CA C 13 57.219 0.300 . 1 . . . . . 72 GLU CA . 26301 1 263 . 1 . 1 72 72 GLU CB C 13 30.591 0.300 . 1 . . . . . 72 GLU CB . 26301 1 264 . 1 . 1 72 72 GLU N N 15 117.248 0.150 . 1 . . . . . 72 GLU N . 26301 1 265 . 1 . 1 73 73 GLY H H 1 7.603 0.020 . 1 . . . . . 73 GLY H . 26301 1 266 . 1 . 1 73 73 GLY C C 13 174.535 0.100 . 1 . . . . . 73 GLY C . 26301 1 267 . 1 . 1 73 73 GLY CA C 13 44.700 0.300 . 1 . . . . . 73 GLY CA . 26301 1 268 . 1 . 1 73 73 GLY N N 15 103.475 0.150 . 1 . . . . . 73 GLY N . 26301 1 269 . 1 . 1 74 74 TYR H H 1 7.913 0.020 . 1 . . . . . 74 TYR H . 26301 1 270 . 1 . 1 74 74 TYR C C 13 176.114 0.100 . 1 . . . . . 74 TYR C . 26301 1 271 . 1 . 1 74 74 TYR CA C 13 60.761 0.300 . 1 . . . . . 74 TYR CA . 26301 1 272 . 1 . 1 74 74 TYR CB C 13 38.637 0.300 . 1 . . . . . 74 TYR CB . 26301 1 273 . 1 . 1 74 74 TYR N N 15 119.426 0.150 . 1 . . . . . 74 TYR N . 26301 1 274 . 1 . 1 75 75 VAL H H 1 8.642 0.020 . 1 . . . . . 75 VAL H . 26301 1 275 . 1 . 1 75 75 VAL C C 13 174.524 0.100 . 1 . . . . . 75 VAL C . 26301 1 276 . 1 . 1 75 75 VAL CA C 13 57.774 0.300 . 1 . . . . . 75 VAL CA . 26301 1 277 . 1 . 1 75 75 VAL CB C 13 34.721 0.300 . 1 . . . . . 75 VAL CB . 26301 1 278 . 1 . 1 75 75 VAL N N 15 113.796 0.150 . 1 . . . . . 75 VAL N . 26301 1 279 . 1 . 1 79 79 VAL C C 13 174.501 0.100 . 1 . . . . . 79 VAL C . 26301 1 280 . 1 . 1 79 79 VAL CA C 13 60.061 0.300 . 1 . . . . . 79 VAL CA . 26301 1 281 . 1 . 1 80 80 SER H H 1 6.415 0.020 . 1 . . . . . 80 SER H . 26301 1 282 . 1 . 1 80 80 SER CA C 13 58.343 0.300 . 1 . . . . . 80 SER CA . 26301 1 283 . 1 . 1 80 80 SER CB C 13 66.122 0.300 . 1 . . . . . 80 SER CB . 26301 1 284 . 1 . 1 80 80 SER N N 15 114.041 0.150 . 1 . . . . . 80 SER N . 26301 1 285 . 1 . 1 81 81 TYR H H 1 9.402 0.020 . 1 . . . . . 81 TYR H . 26301 1 286 . 1 . 1 81 81 TYR C C 13 174.933 0.100 . 1 . . . . . 81 TYR C . 26301 1 287 . 1 . 1 81 81 TYR CA C 13 55.047 0.300 . 1 . . . . . 81 TYR CA . 26301 1 288 . 1 . 1 81 81 TYR CB C 13 39.742 0.300 . 1 . . . . . 81 TYR CB . 26301 1 289 . 1 . 1 81 81 TYR N N 15 125.957 0.150 . 1 . . . . . 81 TYR N . 26301 1 290 . 1 . 1 82 82 PRO C C 13 175.926 0.100 . 1 . . . . . 82 PRO C . 26301 1 291 . 1 . 1 82 82 PRO CA C 13 63.771 0.300 . 1 . . . . . 82 PRO CA . 26301 1 292 . 1 . 1 83 83 LYS H H 1 8.312 0.020 . 1 . . . . . 83 LYS H . 26301 1 293 . 1 . 1 83 83 LYS CA C 13 54.315 0.300 . 1 . . . . . 83 LYS CA . 26301 1 294 . 1 . 1 83 83 LYS N N 15 118.535 0.150 . 1 . . . . . 83 LYS N . 26301 1 295 . 1 . 1 84 84 SER H H 1 7.559 0.020 . 1 . . . . . 84 SER H . 26301 1 296 . 1 . 1 84 84 SER C C 13 172.161 0.100 . 1 . . . . . 84 SER C . 26301 1 297 . 1 . 1 84 84 SER CA C 13 56.642 0.300 . 1 . . . . . 84 SER CA . 26301 1 298 . 1 . 1 84 84 SER CB C 13 66.155 0.300 . 1 . . . . . 84 SER CB . 26301 1 299 . 1 . 1 84 84 SER N N 15 113.780 0.150 . 1 . . . . . 84 SER N . 26301 1 300 . 1 . 1 85 85 ASP H H 1 8.543 0.020 . 1 . . . . . 85 ASP H . 26301 1 301 . 1 . 1 85 85 ASP CA C 13 56.434 0.300 . 1 . . . . . 85 ASP CA . 26301 1 302 . 1 . 1 85 85 ASP N N 15 119.715 0.150 . 1 . . . . . 85 ASP N . 26301 1 303 . 1 . 1 86 86 CYS H H 1 8.666 0.020 . 1 . . . . . 86 CYS H . 26301 1 304 . 1 . 1 86 86 CYS C C 13 173.652 0.100 . 1 . . . . . 86 CYS C . 26301 1 305 . 1 . 1 86 86 CYS CA C 13 58.119 0.300 . 1 . . . . . 86 CYS CA . 26301 1 306 . 1 . 1 86 86 CYS CB C 13 33.406 0.300 . 1 . . . . . 86 CYS CB . 26301 1 307 . 1 . 1 86 86 CYS N N 15 119.663 0.150 . 1 . . . . . 86 CYS N . 26301 1 308 . 1 . 1 87 87 VAL H H 1 8.621 0.020 . 1 . . . . . 87 VAL H . 26301 1 309 . 1 . 1 87 87 VAL CA C 13 62.136 0.300 . 1 . . . . . 87 VAL CA . 26301 1 310 . 1 . 1 87 87 VAL N N 15 122.929 0.150 . 1 . . . . . 87 VAL N . 26301 1 311 . 1 . 1 88 88 ILE H H 1 9.285 0.020 . 1 . . . . . 88 ILE H . 26301 1 312 . 1 . 1 88 88 ILE C C 13 173.986 0.100 . 1 . . . . . 88 ILE C . 26301 1 313 . 1 . 1 88 88 ILE CA C 13 59.807 0.300 . 1 . . . . . 88 ILE CA . 26301 1 314 . 1 . 1 88 88 ILE CB C 13 42.624 0.300 . 1 . . . . . 88 ILE CB . 26301 1 315 . 1 . 1 88 88 ILE N N 15 127.335 0.150 . 1 . . . . . 88 ILE N . 26301 1 316 . 1 . 1 89 89 HIS H H 1 9.461 0.020 . 1 . . . . . 89 HIS H . 26301 1 317 . 1 . 1 89 89 HIS C C 13 176.297 0.100 . 1 . . . . . 89 HIS C . 26301 1 318 . 1 . 1 89 89 HIS CA C 13 54.907 0.300 . 1 . . . . . 89 HIS CA . 26301 1 319 . 1 . 1 89 89 HIS CB C 13 31.724 0.300 . 1 . . . . . 89 HIS CB . 26301 1 320 . 1 . 1 89 89 HIS N N 15 128.506 0.150 . 1 . . . . . 89 HIS N . 26301 1 321 . 1 . 1 90 90 THR H H 1 8.584 0.020 . 1 . . . . . 90 THR H . 26301 1 322 . 1 . 1 90 90 THR C C 13 174.537 0.100 . 1 . . . . . 90 THR C . 26301 1 323 . 1 . 1 90 90 THR CA C 13 62.023 0.300 . 1 . . . . . 90 THR CA . 26301 1 324 . 1 . 1 90 90 THR CB C 13 69.108 0.300 . 1 . . . . . 90 THR CB . 26301 1 325 . 1 . 1 90 90 THR N N 15 115.002 0.150 . 1 . . . . . 90 THR N . 26301 1 326 . 1 . 1 91 91 HIS H H 1 9.073 0.020 . 1 . . . . . 91 HIS H . 26301 1 327 . 1 . 1 91 91 HIS C C 13 177.906 0.100 . 1 . . . . . 91 HIS C . 26301 1 328 . 1 . 1 91 91 HIS CA C 13 58.711 0.300 . 1 . . . . . 91 HIS CA . 26301 1 329 . 1 . 1 91 91 HIS CB C 13 26.222 0.300 . 1 . . . . . 91 HIS CB . 26301 1 330 . 1 . 1 91 91 HIS N N 15 112.778 0.150 . 1 . . . . . 91 HIS N . 26301 1 331 . 1 . 1 92 92 LYS H H 1 7.420 0.020 . 1 . . . . . 92 LYS H . 26301 1 332 . 1 . 1 92 92 LYS C C 13 176.283 0.100 . 1 . . . . . 92 LYS C . 26301 1 333 . 1 . 1 92 92 LYS CA C 13 53.637 0.300 . 1 . . . . . 92 LYS CA . 26301 1 334 . 1 . 1 92 92 LYS CB C 13 31.644 0.300 . 1 . . . . . 92 LYS CB . 26301 1 335 . 1 . 1 92 92 LYS N N 15 113.852 0.150 . 1 . . . . . 92 LYS N . 26301 1 336 . 1 . 1 93 93 GLU H H 1 8.421 0.020 . 1 . . . . . 93 GLU H . 26301 1 337 . 1 . 1 93 93 GLU C C 13 177.531 0.100 . 1 . . . . . 93 GLU C . 26301 1 338 . 1 . 1 93 93 GLU CA C 13 60.739 0.300 . 1 . . . . . 93 GLU CA . 26301 1 339 . 1 . 1 93 93 GLU CB C 13 29.319 0.300 . 1 . . . . . 93 GLU CB . 26301 1 340 . 1 . 1 93 93 GLU N N 15 121.818 0.150 . 1 . . . . . 93 GLU N . 26301 1 341 . 1 . 1 94 94 GLY H H 1 8.830 0.020 . 1 . . . . . 94 GLY H . 26301 1 342 . 1 . 1 94 94 GLY C C 13 175.483 0.100 . 1 . . . . . 94 GLY C . 26301 1 343 . 1 . 1 94 94 GLY CA C 13 46.316 0.300 . 1 . . . . . 94 GLY CA . 26301 1 344 . 1 . 1 94 94 GLY N N 15 103.123 0.150 . 1 . . . . . 94 GLY N . 26301 1 345 . 1 . 1 95 95 ASP H H 1 7.790 0.020 . 1 . . . . . 95 ASP H . 26301 1 346 . 1 . 1 95 95 ASP CA C 13 55.419 0.300 . 1 . . . . . 95 ASP CA . 26301 1 347 . 1 . 1 95 95 ASP CB C 13 40.260 0.300 . 1 . . . . . 95 ASP CB . 26301 1 348 . 1 . 1 95 95 ASP N N 15 119.712 0.150 . 1 . . . . . 95 ASP N . 26301 1 349 . 1 . 1 96 96 LEU H H 1 7.580 0.020 . 1 . . . . . 96 LEU H . 26301 1 350 . 1 . 1 96 96 LEU C C 13 175.585 0.100 . 1 . . . . . 96 LEU C . 26301 1 351 . 1 . 1 96 96 LEU CA C 13 54.999 0.300 . 1 . . . . . 96 LEU CA . 26301 1 352 . 1 . 1 96 96 LEU CB C 13 41.588 0.300 . 1 . . . . . 96 LEU CB . 26301 1 353 . 1 . 1 96 96 LEU N N 15 117.907 0.150 . 1 . . . . . 96 LEU N . 26301 1 354 . 1 . 1 97 97 TYR H H 1 7.068 0.020 . 1 . . . . . 97 TYR H . 26301 1 355 . 1 . 1 97 97 TYR C C 13 180.380 0.100 . 1 . . . . . 97 TYR C . 26301 1 356 . 1 . 1 97 97 TYR CA C 13 59.242 0.300 . 1 . . . . . 97 TYR CA . 26301 1 357 . 1 . 1 97 97 TYR CB C 13 40.315 0.300 . 1 . . . . . 97 TYR CB . 26301 1 358 . 1 . 1 97 97 TYR N N 15 123.371 0.150 . 1 . . . . . 97 TYR N . 26301 1 stop_ save_