data_28003 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28003 _Entry.Title ; FDX2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-18 _Entry.Accession_date 2019-08-18 _Entry.Last_release_date 2019-08-19 _Entry.Original_release_date 2019-08-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Human Ferredoxin 2' _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 Kai Cai . . . . 28003 2 John Markley . . . . 28003 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28003 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 221 28003 '15N chemical shifts' 108 28003 '1H chemical shifts' 108 28003 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 . . 2019-08-22 . original BMRB . 28003 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28002 'Human Mitochondrial Ferredoxin FDX1' 28003 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28003 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28001042 _Citation.Full_citation . _Citation.Title ; Human Mitochondrial Ferredoxin 1 (FDX1) and Ferredoxin 2 (FDX2) Both Bind Cysteine Desulfurase and Donate Electrons for Iron-Sulfur Cluster Biosynthesis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 56 _Citation.Journal_issue 3 _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 487 _Citation.Page_last 499 _Citation.Year 2017 _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 Kai Cai . . . . 28003 1 2 Marco Tonelli . . . . 28003 1 3 Ronnie Frederick . . . . 28003 1 4 John Markley . . . . 28003 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28003 _Assembly.ID 1 _Assembly.Name FDX2 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _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 . _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 FDX2 1 $FDX2 A . yes native no no . . . 28003 1 2 '2Fe-2S CLUSTER' 2 $entity_FES B . no native no no . . . 28003 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FDX2 _Entity.Sf_category entity _Entity.Sf_framecode FDX2 _Entity.Entry_ID 28003 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FDX2 _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 ; AGEEDAGGPERPGDVVNVVF VDRSGQRIPVSGRVGDNVLH LAQRHGVDLEGACEASLACS TCHVYVSEDHLDLLPPPEER EDDMLDMAPLLQENSRLGCQ IVLTPELEGAEFTLPKITRN FYVDGHVPKPH ; _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 131 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 . ALA . 28003 1 2 . GLY . 28003 1 3 . GLU . 28003 1 4 . GLU . 28003 1 5 . ASP . 28003 1 6 . ALA . 28003 1 7 . GLY . 28003 1 8 . GLY . 28003 1 9 . PRO . 28003 1 10 . GLU . 28003 1 11 . ARG . 28003 1 12 . PRO . 28003 1 13 . GLY . 28003 1 14 . ASP . 28003 1 15 . VAL . 28003 1 16 . VAL . 28003 1 17 . ASN . 28003 1 18 . VAL . 28003 1 19 . VAL . 28003 1 20 . PHE . 28003 1 21 . VAL . 28003 1 22 . ASP . 28003 1 23 . ARG . 28003 1 24 . SER . 28003 1 25 . GLY . 28003 1 26 . GLN . 28003 1 27 . ARG . 28003 1 28 . ILE . 28003 1 29 . PRO . 28003 1 30 . VAL . 28003 1 31 . SER . 28003 1 32 . GLY . 28003 1 33 . ARG . 28003 1 34 . VAL . 28003 1 35 . GLY . 28003 1 36 . ASP . 28003 1 37 . ASN . 28003 1 38 . VAL . 28003 1 39 . LEU . 28003 1 40 . HIS . 28003 1 41 . LEU . 28003 1 42 . ALA . 28003 1 43 . GLN . 28003 1 44 . ARG . 28003 1 45 . HIS . 28003 1 46 . GLY . 28003 1 47 . VAL . 28003 1 48 . ASP . 28003 1 49 . LEU . 28003 1 50 . GLU . 28003 1 51 . GLY . 28003 1 52 . ALA . 28003 1 53 . CYS . 28003 1 54 . GLU . 28003 1 55 . ALA . 28003 1 56 . SER . 28003 1 57 . LEU . 28003 1 58 . ALA . 28003 1 59 . CYS . 28003 1 60 . SER . 28003 1 61 . THR . 28003 1 62 . CYS . 28003 1 63 . HIS . 28003 1 64 . VAL . 28003 1 65 . TYR . 28003 1 66 . VAL . 28003 1 67 . SER . 28003 1 68 . GLU . 28003 1 69 . ASP . 28003 1 70 . HIS . 28003 1 71 . LEU . 28003 1 72 . ASP . 28003 1 73 . LEU . 28003 1 74 . LEU . 28003 1 75 . PRO . 28003 1 76 . PRO . 28003 1 77 . PRO . 28003 1 78 . GLU . 28003 1 79 . GLU . 28003 1 80 . ARG . 28003 1 81 . GLU . 28003 1 82 . ASP . 28003 1 83 . ASP . 28003 1 84 . MET . 28003 1 85 . LEU . 28003 1 86 . ASP . 28003 1 87 . MET . 28003 1 88 . ALA . 28003 1 89 . PRO . 28003 1 90 . LEU . 28003 1 91 . LEU . 28003 1 92 . GLN . 28003 1 93 . GLU . 28003 1 94 . ASN . 28003 1 95 . SER . 28003 1 96 . ARG . 28003 1 97 . LEU . 28003 1 98 . GLY . 28003 1 99 . CYS . 28003 1 100 . GLN . 28003 1 101 . ILE . 28003 1 102 . VAL . 28003 1 103 . LEU . 28003 1 104 . THR . 28003 1 105 . PRO . 28003 1 106 . GLU . 28003 1 107 . LEU . 28003 1 108 . GLU . 28003 1 109 . GLY . 28003 1 110 . ALA . 28003 1 111 . GLU . 28003 1 112 . PHE . 28003 1 113 . THR . 28003 1 114 . LEU . 28003 1 115 . PRO . 28003 1 116 . LYS . 28003 1 117 . ILE . 28003 1 118 . THR . 28003 1 119 . ARG . 28003 1 120 . ASN . 28003 1 121 . PHE . 28003 1 122 . TYR . 28003 1 123 . VAL . 28003 1 124 . ASP . 28003 1 125 . GLY . 28003 1 126 . HIS . 28003 1 127 . VAL . 28003 1 128 . PRO . 28003 1 129 . LYS . 28003 1 130 . PRO . 28003 1 131 . HIS . 28003 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 28003 1 . GLY 2 2 28003 1 . GLU 3 3 28003 1 . GLU 4 4 28003 1 . ASP 5 5 28003 1 . ALA 6 6 28003 1 . GLY 7 7 28003 1 . GLY 8 8 28003 1 . PRO 9 9 28003 1 . GLU 10 10 28003 1 . ARG 11 11 28003 1 . PRO 12 12 28003 1 . GLY 13 13 28003 1 . ASP 14 14 28003 1 . VAL 15 15 28003 1 . VAL 16 16 28003 1 . ASN 17 17 28003 1 . VAL 18 18 28003 1 . VAL 19 19 28003 1 . PHE 20 20 28003 1 . VAL 21 21 28003 1 . ASP 22 22 28003 1 . ARG 23 23 28003 1 . SER 24 24 28003 1 . GLY 25 25 28003 1 . GLN 26 26 28003 1 . ARG 27 27 28003 1 . ILE 28 28 28003 1 . PRO 29 29 28003 1 . VAL 30 30 28003 1 . SER 31 31 28003 1 . GLY 32 32 28003 1 . ARG 33 33 28003 1 . VAL 34 34 28003 1 . GLY 35 35 28003 1 . ASP 36 36 28003 1 . ASN 37 37 28003 1 . VAL 38 38 28003 1 . LEU 39 39 28003 1 . HIS 40 40 28003 1 . LEU 41 41 28003 1 . ALA 42 42 28003 1 . GLN 43 43 28003 1 . ARG 44 44 28003 1 . HIS 45 45 28003 1 . GLY 46 46 28003 1 . VAL 47 47 28003 1 . ASP 48 48 28003 1 . LEU 49 49 28003 1 . GLU 50 50 28003 1 . GLY 51 51 28003 1 . ALA 52 52 28003 1 . CYS 53 53 28003 1 . GLU 54 54 28003 1 . ALA 55 55 28003 1 . SER 56 56 28003 1 . LEU 57 57 28003 1 . ALA 58 58 28003 1 . CYS 59 59 28003 1 . SER 60 60 28003 1 . THR 61 61 28003 1 . CYS 62 62 28003 1 . HIS 63 63 28003 1 . VAL 64 64 28003 1 . TYR 65 65 28003 1 . VAL 66 66 28003 1 . SER 67 67 28003 1 . GLU 68 68 28003 1 . ASP 69 69 28003 1 . HIS 70 70 28003 1 . LEU 71 71 28003 1 . ASP 72 72 28003 1 . LEU 73 73 28003 1 . LEU 74 74 28003 1 . PRO 75 75 28003 1 . PRO 76 76 28003 1 . PRO 77 77 28003 1 . GLU 78 78 28003 1 . GLU 79 79 28003 1 . ARG 80 80 28003 1 . GLU 81 81 28003 1 . ASP 82 82 28003 1 . ASP 83 83 28003 1 . MET 84 84 28003 1 . LEU 85 85 28003 1 . ASP 86 86 28003 1 . MET 87 87 28003 1 . ALA 88 88 28003 1 . PRO 89 89 28003 1 . LEU 90 90 28003 1 . LEU 91 91 28003 1 . GLN 92 92 28003 1 . GLU 93 93 28003 1 . ASN 94 94 28003 1 . SER 95 95 28003 1 . ARG 96 96 28003 1 . LEU 97 97 28003 1 . GLY 98 98 28003 1 . CYS 99 99 28003 1 . GLN 100 100 28003 1 . ILE 101 101 28003 1 . VAL 102 102 28003 1 . LEU 103 103 28003 1 . THR 104 104 28003 1 . PRO 105 105 28003 1 . GLU 106 106 28003 1 . LEU 107 107 28003 1 . GLU 108 108 28003 1 . GLY 109 109 28003 1 . ALA 110 110 28003 1 . GLU 111 111 28003 1 . PHE 112 112 28003 1 . THR 113 113 28003 1 . LEU 114 114 28003 1 . PRO 115 115 28003 1 . LYS 116 116 28003 1 . ILE 117 117 28003 1 . THR 118 118 28003 1 . ARG 119 119 28003 1 . ASN 120 120 28003 1 . PHE 121 121 28003 1 . TYR 122 122 28003 1 . VAL 123 123 28003 1 . ASP 124 124 28003 1 . GLY 125 125 28003 1 . HIS 126 126 28003 1 . VAL 127 127 28003 1 . PRO 128 128 28003 1 . LYS 129 129 28003 1 . PRO 130 130 28003 1 . HIS 131 131 28003 1 stop_ save_ save_entity_FES _Entity.Sf_category entity _Entity.Sf_framecode entity_FES _Entity.Entry_ID 28003 _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 28003 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 28003 2 FES 'Three letter code' 28003 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 28003 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 28003 _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 $FDX2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28003 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 28003 _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 $FDX2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-SUMO . . . 28003 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 28003 _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 28003 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 28003 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 28003 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 28003 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 28003 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 28003 FES [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 28003 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 28003 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 28003 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 . 28003 FES FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 28003 FES S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 28003 FES S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 28003 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 . 28003 FES 2 . SING FE1 S2 no N 2 . 28003 FES 3 . SING FE2 S1 no N 3 . 28003 FES 4 . SING FE2 S2 no N 4 . 28003 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28003 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 FDX2 '[U-100% 13C; U-100% 15N]' . . 1 $FDX2 . . 0.8 . . mM 0.1 . . . 28003 1 2 'Fe-S cluster' 'natural abundance' . . 2 $entity_FES . . 0.8 . . mM 0.1 . . . 28003 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 28003 1 4 HEPES 'natural abundance' . . . . . . 30 . . mM . . . . 28003 1 5 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 28003 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 28003 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 28003 1 pH 7.5 . pH 28003 1 pressure 1 . atm 28003 1 temperature 298 . K 28003 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28003 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 28003 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 28003 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 28003 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 28003 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 28003 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 28003 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 28003 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 28003 3 . 'data analysis' 28003 3 . 'peak picking' 28003 3 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 28003 _Software.ID 4 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 28003 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift calculation' 28003 4 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 28003 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 28003 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . 750 . . . 28003 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 28003 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 28003 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28003 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28003 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 28003 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.00 na indirect 0.251449530 . . . . . 28003 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28003 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28003 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28003 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 . _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' . . . 28003 1 2 '3D CBCA(CO)NH' . . . 28003 1 3 '3D HNCACB' . . . 28003 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.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 2 2 GLY CA C 13 45.429 . . 9 . . . . . 2 G CA . 28003 1 2 . 1 1 3 3 GLU H H 1 8.723 . . 9 . . . . . 3 E H . 28003 1 3 . 1 1 3 3 GLU CA C 13 57.598 . . 9 . . . . . 3 E CA . 28003 1 4 . 1 1 3 3 GLU CB C 13 29.711 . . 9 . . . . . 3 E CB . 28003 1 5 . 1 1 3 3 GLU N N 15 121.135 . . 9 . . . . . 3 E N . 28003 1 6 . 1 1 4 4 GLU H H 1 8.654 . . 9 . . . . . 4 E H . 28003 1 7 . 1 1 4 4 GLU CA C 13 56.965 . . 9 . . . . . 4 E CA . 28003 1 8 . 1 1 4 4 GLU CB C 13 29.991 . . 9 . . . . . 4 E CB . 28003 1 9 . 1 1 4 4 GLU N N 15 120.928 . . 9 . . . . . 4 E N . 28003 1 10 . 1 1 5 5 ASP H H 1 8.178 . . 9 . . . . . 5 D H . 28003 1 11 . 1 1 5 5 ASP CA C 13 51.018 . . 9 . . . . . 5 D CA . 28003 1 12 . 1 1 5 5 ASP CB C 13 41.271 . . 9 . . . . . 5 D CB . 28003 1 13 . 1 1 5 5 ASP N N 15 120.654 . . 9 . . . . . 5 D N . 28003 1 14 . 1 1 6 6 ALA H H 1 8.238 . . 9 . . . . . 6 A H . 28003 1 15 . 1 1 6 6 ALA CA C 13 52.821 . . 9 . . . . . 6 A CA . 28003 1 16 . 1 1 6 6 ALA CB C 13 19.224 . . 9 . . . . . 6 A CB . 28003 1 17 . 1 1 6 6 ALA N N 15 124.841 . . 9 . . . . . 6 A N . 28003 1 18 . 1 1 7 7 GLY H H 1 8.420 . . 9 . . . . . 7 G H . 28003 1 19 . 1 1 7 7 GLY CA C 13 45.293 . . 9 . . . . . 7 G CA . 28003 1 20 . 1 1 7 7 GLY N N 15 107.983 . . 9 . . . . . 7 G N . 28003 1 21 . 1 1 8 8 GLY H H 1 8.063 . . 9 . . . . . 8 G H . 28003 1 22 . 1 1 8 8 GLY CA C 13 44.643 . . 9 . . . . . 8 G CA . 28003 1 23 . 1 1 8 8 GLY N N 15 111.094 . . 9 . . . . . 8 G N . 28003 1 24 . 1 1 9 9 PRO CA C 13 63.184 . . 9 . . . . . 9 P CA . 28003 1 25 . 1 1 9 9 PRO CB C 13 32.215 . . 9 . . . . . 9 P CB . 28003 1 26 . 1 1 10 10 GLU H H 1 8.535 . . 9 . . . . . 10 E H . 28003 1 27 . 1 1 10 10 GLU CA C 13 56.653 . . 9 . . . . . 10 E CA . 28003 1 28 . 1 1 10 10 GLU CB C 13 30.209 . . 9 . . . . . 10 E CB . 28003 1 29 . 1 1 10 10 GLU N N 15 120.956 . . 9 . . . . . 10 E N . 28003 1 30 . 1 1 11 11 ARG H H 1 8.387 . . 9 . . . . . 11 R H . 28003 1 31 . 1 1 11 11 ARG N N 15 123.223 . . 9 . . . . . 11 R N . 28003 1 32 . 1 1 12 12 PRO CA C 13 63.353 . . 9 . . . . . 12 P CA . 28003 1 33 . 1 1 12 12 PRO CB C 13 32.332 . . 9 . . . . . 12 P CB . 28003 1 34 . 1 1 13 13 GLY H H 1 8.515 . . 9 . . . . . 13 G H . 28003 1 35 . 1 1 13 13 GLY CA C 13 45.160 . . 9 . . . . . 13 G CA . 28003 1 36 . 1 1 13 13 GLY N N 15 108.248 . . 9 . . . . . 13 G N . 28003 1 37 . 1 1 14 14 ASP H H 1 8.240 . . 9 . . . . . 14 D H . 28003 1 38 . 1 1 14 14 ASP CA C 13 54.199 . . 9 . . . . . 14 D CA . 28003 1 39 . 1 1 14 14 ASP CB C 13 41.015 . . 9 . . . . . 14 D CB . 28003 1 40 . 1 1 14 14 ASP N N 15 119.688 . . 9 . . . . . 14 D N . 28003 1 41 . 1 1 15 15 VAL H H 1 7.858 . . 9 . . . . . 15 V H . 28003 1 42 . 1 1 15 15 VAL CA C 13 62.898 . . 9 . . . . . 15 V CA . 28003 1 43 . 1 1 15 15 VAL CB C 13 32.987 . . 9 . . . . . 15 V CB . 28003 1 44 . 1 1 15 15 VAL N N 15 120.972 . . 9 . . . . . 15 V N . 28003 1 45 . 1 1 16 16 VAL H H 1 8.075 . . 9 . . . . . 16 V H . 28003 1 46 . 1 1 16 16 VAL CA C 13 61.755 . . 9 . . . . . 16 V CA . 28003 1 47 . 1 1 16 16 VAL CB C 13 34.732 . . 9 . . . . . 16 V CB . 28003 1 48 . 1 1 16 16 VAL N N 15 127.586 . . 9 . . . . . 16 V N . 28003 1 49 . 1 1 17 17 ASN H H 1 9.408 . . 9 . . . . . 17 N H . 28003 1 50 . 1 1 17 17 ASN CA C 13 53.660 . . 9 . . . . . 17 N CA . 28003 1 51 . 1 1 17 17 ASN CB C 13 39.169 . . 9 . . . . . 17 N CB . 28003 1 52 . 1 1 17 17 ASN N N 15 127.727 . . 9 . . . . . 17 N N . 28003 1 53 . 1 1 18 18 VAL H H 1 8.735 . . 9 . . . . . 18 V H . 28003 1 54 . 1 1 18 18 VAL CA C 13 58.762 . . 9 . . . . . 18 V CA . 28003 1 55 . 1 1 18 18 VAL CB C 13 35.740 . . 9 . . . . . 18 V CB . 28003 1 56 . 1 1 18 18 VAL N N 15 114.186 . . 9 . . . . . 18 V N . 28003 1 57 . 1 1 19 19 VAL H H 1 8.673 . . 9 . . . . . 19 V H . 28003 1 58 . 1 1 19 19 VAL CA C 13 61.205 . . 9 . . . . . 19 V CA . 28003 1 59 . 1 1 19 19 VAL CB C 13 36.345 . . 9 . . . . . 19 V CB . 28003 1 60 . 1 1 19 19 VAL N N 15 121.462 . . 9 . . . . . 19 V N . 28003 1 61 . 1 1 20 20 PHE H H 1 8.586 . . 9 . . . . . 20 F H . 28003 1 62 . 1 1 20 20 PHE CA C 13 56.996 . . 9 . . . . . 20 F CA . 28003 1 63 . 1 1 20 20 PHE CB C 13 42.545 . . 9 . . . . . 20 F CB . 28003 1 64 . 1 1 20 20 PHE N N 15 123.421 . . 9 . . . . . 20 F N . 28003 1 65 . 1 1 21 21 VAL H H 1 9.007 . . 9 . . . . . 21 V H . 28003 1 66 . 1 1 21 21 VAL CA C 13 61.285 . . 9 . . . . . 21 V CA . 28003 1 67 . 1 1 21 21 VAL CB C 13 31.705 . . 9 . . . . . 21 V CB . 28003 1 68 . 1 1 21 21 VAL N N 15 124.266 . . 9 . . . . . 21 V N . 28003 1 69 . 1 1 22 22 ASP H H 1 8.752 . . 9 . . . . . 22 D H . 28003 1 70 . 1 1 22 22 ASP CA C 13 53.451 . . 9 . . . . . 22 D CA . 28003 1 71 . 1 1 22 22 ASP CB C 13 40.495 . . 9 . . . . . 22 D CB . 28003 1 72 . 1 1 22 22 ASP N N 15 125.104 . . 9 . . . . . 22 D N . 28003 1 73 . 1 1 23 23 ARG H H 1 8.612 . . 9 . . . . . 23 R H . 28003 1 74 . 1 1 23 23 ARG CA C 13 52.210 . . 9 . . . . . 23 R CA . 28003 1 75 . 1 1 23 23 ARG CB C 13 29.425 . . 9 . . . . . 23 R CB . 28003 1 76 . 1 1 23 23 ARG N N 15 116.339 . . 9 . . . . . 23 R N . 28003 1 77 . 1 1 24 24 SER H H 1 8.493 . . 9 . . . . . 24 S H . 28003 1 78 . 1 1 24 24 SER CA C 13 58.301 . . 9 . . . . . 24 S CA . 28003 1 79 . 1 1 24 24 SER CB C 13 64.461 . . 9 . . . . . 24 S CB . 28003 1 80 . 1 1 24 24 SER N N 15 114.678 . . 9 . . . . . 24 S N . 28003 1 81 . 1 1 25 25 GLY H H 1 8.257 . . 9 . . . . . 25 G H . 28003 1 82 . 1 1 25 25 GLY CA C 13 45.107 . . 9 . . . . . 25 G CA . 28003 1 83 . 1 1 25 25 GLY N N 15 110.765 . . 9 . . . . . 25 G N . 28003 1 84 . 1 1 26 26 GLN H H 1 8.142 . . 9 . . . . . 26 Q H . 28003 1 85 . 1 1 26 26 GLN CA C 13 46.896 . . 9 . . . . . 26 Q CA . 28003 1 86 . 1 1 26 26 GLN CB C 13 29.224 . . 9 . . . . . 26 Q CB . 28003 1 87 . 1 1 26 26 GLN N N 15 122.330 . . 9 . . . . . 26 Q N . 28003 1 88 . 1 1 27 27 ARG H H 1 8.153 . . 9 . . . . . 27 R H . 28003 1 89 . 1 1 27 27 ARG CA C 13 43.690 . . 9 . . . . . 27 R CA . 28003 1 90 . 1 1 27 27 ARG CB C 13 31.247 . . 9 . . . . . 27 R CB . 28003 1 91 . 1 1 27 27 ARG N N 15 121.789 . . 9 . . . . . 27 R N . 28003 1 92 . 1 1 28 28 ILE H H 1 9.429 . . 9 . . . . . 28 I H . 28003 1 93 . 1 1 28 28 ILE CA C 13 58.781 . . 9 . . . . . 28 I CA . 28003 1 94 . 1 1 28 28 ILE CB C 13 40.010 . . 9 . . . . . 28 I CB . 28003 1 95 . 1 1 28 28 ILE N N 15 125.881 . . 9 . . . . . 28 I N . 28003 1 96 . 1 1 29 29 PRO CA C 13 62.589 . . 9 . . . . . 29 P CA . 28003 1 97 . 1 1 29 29 PRO CB C 13 32.103 . . 9 . . . . . 29 P CB . 28003 1 98 . 1 1 30 30 VAL H H 1 8.927 . . 9 . . . . . 30 V H . 28003 1 99 . 1 1 30 30 VAL CA C 13 60.949 . . 9 . . . . . 30 V CA . 28003 1 100 . 1 1 30 30 VAL CB C 13 36.359 . . 9 . . . . . 30 V CB . 28003 1 101 . 1 1 30 30 VAL N N 15 122.442 . . 9 . . . . . 30 V N . 28003 1 102 . 1 1 31 31 SER H H 1 8.368 . . 9 . . . . . 31 S H . 28003 1 103 . 1 1 31 31 SER CA C 13 58.294 . . 9 . . . . . 31 S CA . 28003 1 104 . 1 1 31 31 SER CB C 13 63.298 . . 9 . . . . . 31 S CB . 28003 1 105 . 1 1 31 31 SER N N 15 120.750 . . 9 . . . . . 31 S N . 28003 1 106 . 1 1 32 32 GLY H H 1 8.587 . . 9 . . . . . 32 G H . 28003 1 107 . 1 1 32 32 GLY CA C 13 44.023 . . 9 . . . . . 32 G CA . 28003 1 108 . 1 1 32 32 GLY N N 15 114.203 . . 9 . . . . . 32 G N . 28003 1 109 . 1 1 33 33 ARG H H 1 8.976 . . 9 . . . . . 33 R H . 28003 1 110 . 1 1 33 33 ARG CA C 13 53.131 . . 9 . . . . . 33 R CA . 28003 1 111 . 1 1 33 33 ARG CB C 13 33.153 . . 9 . . . . . 33 R CB . 28003 1 112 . 1 1 33 33 ARG N N 15 121.365 . . 9 . . . . . 33 R N . 28003 1 113 . 1 1 34 34 VAL H H 1 8.315 . . 9 . . . . . 34 V H . 28003 1 114 . 1 1 34 34 VAL CA C 13 65.260 . . 9 . . . . . 34 V CA . 28003 1 115 . 1 1 34 34 VAL CB C 13 31.893 . . 9 . . . . . 34 V CB . 28003 1 116 . 1 1 34 34 VAL N N 15 120.558 . . 9 . . . . . 34 V N . 28003 1 117 . 1 1 35 35 GLY H H 1 8.879 . . 9 . . . . . 35 G H . 28003 1 118 . 1 1 35 35 GLY CA C 13 44.754 . . 9 . . . . . 35 G CA . 28003 1 119 . 1 1 35 35 GLY N N 15 116.071 . . 9 . . . . . 35 G N . 28003 1 120 . 1 1 36 36 ASP H H 1 8.381 . . 9 . . . . . 36 D H . 28003 1 121 . 1 1 36 36 ASP CA C 13 55.262 . . 9 . . . . . 36 D CA . 28003 1 122 . 1 1 36 36 ASP CB C 13 41.813 . . 9 . . . . . 36 D CB . 28003 1 123 . 1 1 36 36 ASP N N 15 121.694 . . 9 . . . . . 36 D N . 28003 1 124 . 1 1 37 37 ASN H H 1 8.750 . . 9 . . . . . 37 N H . 28003 1 125 . 1 1 37 37 ASN CA C 13 50.018 . . 9 . . . . . 37 N CA . 28003 1 126 . 1 1 37 37 ASN CB C 13 41.546 . . 9 . . . . . 37 N CB . 28003 1 127 . 1 1 37 37 ASN N N 15 121.066 . . 9 . . . . . 37 N N . 28003 1 128 . 1 1 38 38 VAL H H 1 8.527 . . 9 . . . . . 38 V H . 28003 1 129 . 1 1 38 38 VAL CA C 13 58.858 . . 9 . . . . . 38 V CA . 28003 1 130 . 1 1 38 38 VAL CB C 13 30.858 . . 9 . . . . . 38 V CB . 28003 1 131 . 1 1 38 38 VAL N N 15 125.531 . . 9 . . . . . 38 V N . 28003 1 132 . 1 1 39 39 LEU H H 1 7.582 . . 9 . . . . . 39 L H . 28003 1 133 . 1 1 39 39 LEU CA C 13 52.841 . . 9 . . . . . 39 L CA . 28003 1 134 . 1 1 39 39 LEU CB C 13 42.257 . . 9 . . . . . 39 L CB . 28003 1 135 . 1 1 39 39 LEU N N 15 120.613 . . 9 . . . . . 39 L N . 28003 1 136 . 1 1 40 40 HIS H H 1 8.309 . . 9 . . . . . 40 H H . 28003 1 137 . 1 1 40 40 HIS CA C 13 56.832 . . 9 . . . . . 40 H CA . 28003 1 138 . 1 1 40 40 HIS CB C 13 30.327 . . 9 . . . . . 40 H CB . 28003 1 139 . 1 1 40 40 HIS N N 15 121.723 . . 9 . . . . . 40 H N . 28003 1 140 . 1 1 41 41 LEU H H 1 8.387 . . 9 . . . . . 41 L H . 28003 1 141 . 1 1 41 41 LEU CA C 13 55.261 . . 9 . . . . . 41 L CA . 28003 1 142 . 1 1 41 41 LEU CB C 13 42.466 . . 9 . . . . . 41 L CB . 28003 1 143 . 1 1 41 41 LEU N N 15 122.103 . . 9 . . . . . 41 L N . 28003 1 144 . 1 1 42 42 ALA H H 1 8.277 . . 9 . . . . . 42 A H . 28003 1 145 . 1 1 42 42 ALA CA C 13 55.591 . . 9 . . . . . 42 A CA . 28003 1 146 . 1 1 42 42 ALA CB C 13 18.016 . . 9 . . . . . 42 A CB . 28003 1 147 . 1 1 42 42 ALA N N 15 120.573 . . 9 . . . . . 42 A N . 28003 1 148 . 1 1 43 43 GLN H H 1 7.928 . . 9 . . . . . 43 Q H . 28003 1 149 . 1 1 43 43 GLN CA C 13 59.070 . . 9 . . . . . 43 Q CA . 28003 1 150 . 1 1 43 43 GLN CB C 13 27.868 . . 9 . . . . . 43 Q CB . 28003 1 151 . 1 1 43 43 GLN N N 15 115.535 . . 9 . . . . . 43 Q N . 28003 1 152 . 1 1 44 44 ARG H H 1 8.260 . . 9 . . . . . 44 R H . 28003 1 153 . 1 1 44 44 ARG CA C 13 58.432 . . 9 . . . . . 44 R CA . 28003 1 154 . 1 1 44 44 ARG CB C 13 30.420 . . 9 . . . . . 44 R CB . 28003 1 155 . 1 1 44 44 ARG N N 15 119.844 . . 9 . . . . . 44 R N . 28003 1 156 . 1 1 45 45 HIS H H 1 7.426 . . 9 . . . . . 45 H H . 28003 1 157 . 1 1 45 45 HIS CA C 13 56.997 . . 9 . . . . . 45 H CA . 28003 1 158 . 1 1 45 45 HIS CB C 13 29.999 . . 9 . . . . . 45 H CB . 28003 1 159 . 1 1 45 45 HIS N N 15 115.848 . . 9 . . . . . 45 H N . 28003 1 160 . 1 1 46 46 GLY H H 1 7.643 . . 9 . . . . . 46 G H . 28003 1 161 . 1 1 46 46 GLY CA C 13 46.551 . . 9 . . . . . 46 G CA . 28003 1 162 . 1 1 46 46 GLY N N 15 107.272 . . 9 . . . . . 46 G N . 28003 1 163 . 1 1 47 47 VAL H H 1 8.011 . . 9 . . . . . 47 V H . 28003 1 164 . 1 1 47 47 VAL CA C 13 62.021 . . 9 . . . . . 47 V CA . 28003 1 165 . 1 1 47 47 VAL CB C 13 31.558 . . 9 . . . . . 47 V CB . 28003 1 166 . 1 1 47 47 VAL N N 15 121.756 . . 9 . . . . . 47 V N . 28003 1 167 . 1 1 48 48 ASP H H 1 8.956 . . 9 . . . . . 48 D H . 28003 1 168 . 1 1 48 48 ASP CA C 13 54.368 . . 9 . . . . . 48 D CA . 28003 1 169 . 1 1 48 48 ASP CB C 13 39.147 . . 9 . . . . . 48 D CB . 28003 1 170 . 1 1 48 48 ASP N N 15 129.969 . . 9 . . . . . 48 D N . 28003 1 171 . 1 1 49 49 LEU H H 1 7.962 . . 9 . . . . . 49 L H . 28003 1 172 . 1 1 49 49 LEU CA C 13 50.860 . . 9 . . . . . 49 L CA . 28003 1 173 . 1 1 49 49 LEU CB C 13 44.629 . . 9 . . . . . 49 L CB . 28003 1 174 . 1 1 49 49 LEU N N 15 126.426 . . 9 . . . . . 49 L N . 28003 1 175 . 1 1 50 50 GLU H H 1 8.923 . . 9 . . . . . 50 E H . 28003 1 176 . 1 1 50 50 GLU CA C 13 56.537 . . 9 . . . . . 50 E CA . 28003 1 177 . 1 1 50 50 GLU CB C 13 32.117 . . 9 . . . . . 50 E CB . 28003 1 178 . 1 1 50 50 GLU N N 15 126.998 . . 9 . . . . . 50 E N . 28003 1 179 . 1 1 51 51 GLY CA C 13 45.258 . . 9 . . . . . 51 G CA . 28003 1 180 . 1 1 52 52 ALA H H 1 8.394 . . 9 . . . . . 52 A H . 28003 1 181 . 1 1 52 52 ALA CA C 13 52.991 . . 9 . . . . . 52 A CA . 28003 1 182 . 1 1 52 52 ALA CB C 13 20.064 . . 9 . . . . . 52 A CB . 28003 1 183 . 1 1 52 52 ALA N N 15 124.353 . . 9 . . . . . 52 A N . 28003 1 184 . 1 1 54 54 GLU H H 1 8.588 . . 9 . . . . . 54 E H . 28003 1 185 . 1 1 54 54 GLU CA C 13 30.217 . . 9 . . . . . 54 E CA . 28003 1 186 . 1 1 54 54 GLU N N 15 120.507 . . 9 . . . . . 54 E N . 28003 1 187 . 1 1 57 57 LEU CA C 13 42.306 . . 9 . . . . . 57 L CA . 28003 1 188 . 1 1 58 58 ALA H H 1 8.203 . . 9 . . . . . 58 A H . 28003 1 189 . 1 1 58 58 ALA N N 15 123.507 . . 9 . . . . . 58 A N . 28003 1 190 . 1 1 59 59 CYS CA C 13 58.863 . . 9 . . . . . 59 C CA . 28003 1 191 . 1 1 59 59 CYS CB C 13 29.852 . . 9 . . . . . 59 C CB . 28003 1 192 . 1 1 60 60 SER H H 1 8.443 . . 9 . . . . . 60 S H . 28003 1 193 . 1 1 60 60 SER CA C 13 63.386 . . 9 . . . . . 60 S CA . 28003 1 194 . 1 1 60 60 SER N N 15 115.311 . . 9 . . . . . 60 S N . 28003 1 195 . 1 1 61 61 THR H H 1 8.162 . . 9 . . . . . 61 T H . 28003 1 196 . 1 1 61 61 THR CA C 13 61.689 . . 9 . . . . . 61 T CA . 28003 1 197 . 1 1 61 61 THR CB C 13 70.125 . . 9 . . . . . 61 T CB . 28003 1 198 . 1 1 61 61 THR N N 15 122.698 . . 9 . . . . . 61 T N . 28003 1 199 . 1 1 62 62 CYS H H 1 8.157 . . 9 . . . . . 62 C H . 28003 1 200 . 1 1 62 62 CYS CA C 13 45.943 . . 9 . . . . . 62 C CA . 28003 1 201 . 1 1 62 62 CYS CB C 13 41.764 . . 9 . . . . . 62 C CB . 28003 1 202 . 1 1 62 62 CYS N N 15 125.953 . . 9 . . . . . 62 C N . 28003 1 203 . 1 1 63 63 HIS H H 1 8.344 . . 9 . . . . . 63 H H . 28003 1 204 . 1 1 63 63 HIS CA C 13 42.544 . . 9 . . . . . 63 H CA . 28003 1 205 . 1 1 63 63 HIS CB C 13 30.782 . . 9 . . . . . 63 H CB . 28003 1 206 . 1 1 63 63 HIS N N 15 121.298 . . 9 . . . . . 63 H N . 28003 1 207 . 1 1 64 64 VAL H H 1 9.140 . . 9 . . . . . 64 V H . 28003 1 208 . 1 1 64 64 VAL CA C 13 59.135 . . 9 . . . . . 64 V CA . 28003 1 209 . 1 1 64 64 VAL CB C 13 36.940 . . 9 . . . . . 64 V CB . 28003 1 210 . 1 1 64 64 VAL N N 15 119.952 . . 9 . . . . . 64 V N . 28003 1 211 . 1 1 65 65 TYR H H 1 8.756 . . 9 . . . . . 65 Y H . 28003 1 212 . 1 1 65 65 TYR CA C 13 53.611 . . 9 . . . . . 65 Y CA . 28003 1 213 . 1 1 65 65 TYR CB C 13 38.437 . . 9 . . . . . 65 Y CB . 28003 1 214 . 1 1 65 65 TYR N N 15 118.210 . . 9 . . . . . 65 Y N . 28003 1 215 . 1 1 66 66 VAL H H 1 8.772 . . 9 . . . . . 66 V H . 28003 1 216 . 1 1 66 66 VAL CA C 13 61.888 . . 9 . . . . . 66 V CA . 28003 1 217 . 1 1 66 66 VAL CB C 13 33.267 . . 9 . . . . . 66 V CB . 28003 1 218 . 1 1 66 66 VAL N N 15 124.470 . . 9 . . . . . 66 V N . 28003 1 219 . 1 1 67 67 SER H H 1 8.202 . . 9 . . . . . 67 S H . 28003 1 220 . 1 1 67 67 SER CA C 13 58.749 . . 9 . . . . . 67 S CA . 28003 1 221 . 1 1 67 67 SER CB C 13 60.440 . . 9 . . . . . 67 S CB . 28003 1 222 . 1 1 67 67 SER N N 15 121.235 . . 9 . . . . . 67 S N . 28003 1 223 . 1 1 68 68 GLU H H 1 9.057 . . 9 . . . . . 68 E H . 28003 1 224 . 1 1 68 68 GLU CA C 13 60.935 . . 9 . . . . . 68 E CA . 28003 1 225 . 1 1 68 68 GLU CB C 13 29.520 . . 9 . . . . . 68 E CB . 28003 1 226 . 1 1 68 68 GLU N N 15 123.959 . . 9 . . . . . 68 E N . 28003 1 227 . 1 1 69 69 ASP H H 1 8.697 . . 9 . . . . . 69 D H . 28003 1 228 . 1 1 69 69 ASP CA C 13 56.153 . . 9 . . . . . 69 D CA . 28003 1 229 . 1 1 69 69 ASP CB C 13 39.603 . . 9 . . . . . 69 D CB . 28003 1 230 . 1 1 69 69 ASP N N 15 116.613 . . 9 . . . . . 69 D N . 28003 1 231 . 1 1 70 70 HIS H H 1 7.977 . . 9 . . . . . 70 H H . 28003 1 232 . 1 1 70 70 HIS CA C 13 58.434 . . 9 . . . . . 70 H CA . 28003 1 233 . 1 1 70 70 HIS CB C 13 31.661 . . 9 . . . . . 70 H CB . 28003 1 234 . 1 1 70 70 HIS N N 15 117.004 . . 9 . . . . . 70 H N . 28003 1 235 . 1 1 71 71 LEU H H 1 7.363 . . 9 . . . . . 71 L H . 28003 1 236 . 1 1 71 71 LEU CA C 13 58.660 . . 9 . . . . . 71 L CA . 28003 1 237 . 1 1 71 71 LEU CB C 13 43.179 . . 9 . . . . . 71 L CB . 28003 1 238 . 1 1 71 71 LEU N N 15 121.123 . . 9 . . . . . 71 L N . 28003 1 239 . 1 1 72 72 ASP H H 1 8.464 . . 9 . . . . . 72 D H . 28003 1 240 . 1 1 72 72 ASP CA C 13 55.339 . . 9 . . . . . 72 D CA . 28003 1 241 . 1 1 72 72 ASP CB C 13 40.278 . . 9 . . . . . 72 D CB . 28003 1 242 . 1 1 72 72 ASP N N 15 114.308 . . 9 . . . . . 72 D N . 28003 1 243 . 1 1 73 73 LEU H H 1 7.584 . . 9 . . . . . 73 L H . 28003 1 244 . 1 1 73 73 LEU CA C 13 54.371 . . 9 . . . . . 73 L CA . 28003 1 245 . 1 1 73 73 LEU CB C 13 41.664 . . 9 . . . . . 73 L CB . 28003 1 246 . 1 1 73 73 LEU N N 15 117.687 . . 9 . . . . . 73 L N . 28003 1 247 . 1 1 74 74 LEU H H 1 7.069 . . 9 . . . . . 74 L H . 28003 1 248 . 1 1 74 74 LEU CA C 13 52.583 . . 9 . . . . . 74 L CA . 28003 1 249 . 1 1 74 74 LEU CB C 13 41.703 . . 9 . . . . . 74 L CB . 28003 1 250 . 1 1 74 74 LEU N N 15 119.559 . . 9 . . . . . 74 L N . 28003 1 251 . 1 1 77 77 PRO CA C 13 63.191 . . 9 . . . . . 77 P CA . 28003 1 252 . 1 1 77 77 PRO CB C 13 31.966 . . 9 . . . . . 77 P CB . 28003 1 253 . 1 1 78 78 GLU H H 1 8.848 . . 9 . . . . . 78 E H . 28003 1 254 . 1 1 78 78 GLU CA C 13 55.804 . . 9 . . . . . 78 E CA . 28003 1 255 . 1 1 78 78 GLU CB C 13 30.591 . . 9 . . . . . 78 E CB . 28003 1 256 . 1 1 78 78 GLU N N 15 123.174 . . 9 . . . . . 78 E N . 28003 1 257 . 1 1 79 79 GLU H H 1 8.995 . . 9 . . . . . 79 E H . 28003 1 258 . 1 1 79 79 GLU CA C 13 60.534 . . 9 . . . . . 79 E CA . 28003 1 259 . 1 1 79 79 GLU CB C 13 29.626 . . 9 . . . . . 79 E CB . 28003 1 260 . 1 1 79 79 GLU N N 15 123.502 . . 9 . . . . . 79 E N . 28003 1 261 . 1 1 80 80 ARG H H 1 8.621 . . 9 . . . . . 80 R H . 28003 1 262 . 1 1 80 80 ARG CA C 13 58.863 . . 9 . . . . . 80 R CA . 28003 1 263 . 1 1 80 80 ARG CB C 13 30.994 . . 9 . . . . . 80 R CB . 28003 1 264 . 1 1 80 80 ARG N N 15 114.743 . . 9 . . . . . 80 R N . 28003 1 265 . 1 1 81 81 GLU H H 1 7.383 . . 9 . . . . . 81 E H . 28003 1 266 . 1 1 81 81 GLU CA C 13 59.238 . . 9 . . . . . 81 E CA . 28003 1 267 . 1 1 81 81 GLU CB C 13 28.294 . . 9 . . . . . 81 E CB . 28003 1 268 . 1 1 81 81 GLU N N 15 118.900 . . 9 . . . . . 81 E N . 28003 1 269 . 1 1 82 82 ASP H H 1 7.585 . . 9 . . . . . 82 D H . 28003 1 270 . 1 1 82 82 ASP CA C 13 58.045 . . 9 . . . . . 82 D CA . 28003 1 271 . 1 1 82 82 ASP CB C 13 40.664 . . 9 . . . . . 82 D CB . 28003 1 272 . 1 1 82 82 ASP N N 15 120.205 . . 9 . . . . . 82 D N . 28003 1 273 . 1 1 83 83 ASP H H 1 8.162 . . 9 . . . . . 83 D H . 28003 1 274 . 1 1 83 83 ASP CA C 13 57.406 . . 9 . . . . . 83 D CA . 28003 1 275 . 1 1 83 83 ASP CB C 13 40.675 . . 9 . . . . . 83 D CB . 28003 1 276 . 1 1 83 83 ASP N N 15 118.270 . . 9 . . . . . 83 D N . 28003 1 277 . 1 1 84 84 MET H H 1 7.699 . . 9 . . . . . 84 M H . 28003 1 278 . 1 1 84 84 MET CA C 13 56.399 . . 9 . . . . . 84 M CA . 28003 1 279 . 1 1 84 84 MET CB C 13 34.851 . . 9 . . . . . 84 M CB . 28003 1 280 . 1 1 84 84 MET N N 15 117.809 . . 9 . . . . . 84 M N . 28003 1 281 . 1 1 85 85 LEU CA C 13 42.342 . . 9 . . . . . 85 L CA . 28003 1 282 . 1 1 86 86 ASP H H 1 8.149 . . 9 . . . . . 86 D H . 28003 1 283 . 1 1 86 86 ASP CA C 13 51.042 . . 9 . . . . . 86 D CA . 28003 1 284 . 1 1 86 86 ASP CB C 13 41.415 . . 9 . . . . . 86 D CB . 28003 1 285 . 1 1 86 86 ASP N N 15 124.052 . . 9 . . . . . 86 D N . 28003 1 286 . 1 1 87 87 MET H H 1 7.655 . . 9 . . . . . 87 M H . 28003 1 287 . 1 1 87 87 MET CA C 13 51.719 . . 9 . . . . . 87 M CA . 28003 1 288 . 1 1 87 87 MET CB C 13 33.173 . . 9 . . . . . 87 M CB . 28003 1 289 . 1 1 87 87 MET N N 15 117.081 . . 9 . . . . . 87 M N . 28003 1 290 . 1 1 88 88 ALA H H 1 8.141 . . 9 . . . . . 88 A H . 28003 1 291 . 1 1 88 88 ALA CA C 13 50.952 . . 9 . . . . . 88 A CA . 28003 1 292 . 1 1 88 88 ALA CB C 13 18.023 . . 9 . . . . . 88 A CB . 28003 1 293 . 1 1 88 88 ALA N N 15 119.310 . . 9 . . . . . 88 A N . 28003 1 294 . 1 1 89 89 PRO CA C 13 62.489 . . 9 . . . . . 89 P CA . 28003 1 295 . 1 1 89 89 PRO CB C 13 32.213 . . 9 . . . . . 89 P CB . 28003 1 296 . 1 1 90 90 LEU H H 1 8.834 . . 9 . . . . . 90 L H . 28003 1 297 . 1 1 90 90 LEU CA C 13 54.818 . . 9 . . . . . 90 L CA . 28003 1 298 . 1 1 90 90 LEU CB C 13 37.926 . . 9 . . . . . 90 L CB . 28003 1 299 . 1 1 90 90 LEU N N 15 114.544 . . 9 . . . . . 90 L N . 28003 1 300 . 1 1 91 91 LEU H H 1 7.566 . . 9 . . . . . 91 L H . 28003 1 301 . 1 1 91 91 LEU CA C 13 56.740 . . 9 . . . . . 91 L CA . 28003 1 302 . 1 1 91 91 LEU CB C 13 42.947 . . 9 . . . . . 91 L CB . 28003 1 303 . 1 1 91 91 LEU N N 15 121.334 . . 9 . . . . . 91 L N . 28003 1 304 . 1 1 92 92 GLN H H 1 10.157 . . 9 . . . . . 92 Q H . 28003 1 305 . 1 1 92 92 GLN CA C 13 54.320 . . 9 . . . . . 92 Q CA . 28003 1 306 . 1 1 92 92 GLN CB C 13 33.608 . . 9 . . . . . 92 Q CB . 28003 1 307 . 1 1 92 92 GLN N N 15 126.451 . . 9 . . . . . 92 Q N . 28003 1 308 . 1 1 93 93 GLU H H 1 9.219 . . 9 . . . . . 93 E H . 28003 1 309 . 1 1 93 93 GLU CA C 13 59.307 . . 9 . . . . . 93 E CA . 28003 1 310 . 1 1 93 93 GLU CB C 13 29.236 . . 9 . . . . . 93 E CB . 28003 1 311 . 1 1 93 93 GLU N N 15 121.099 . . 9 . . . . . 93 E N . 28003 1 312 . 1 1 94 94 ASN H H 1 8.575 . . 9 . . . . . 94 N H . 28003 1 313 . 1 1 94 94 ASN CA C 13 51.740 . . 9 . . . . . 94 N CA . 28003 1 314 . 1 1 94 94 ASN CB C 13 36.040 . . 9 . . . . . 94 N CB . 28003 1 315 . 1 1 94 94 ASN N N 15 113.240 . . 9 . . . . . 94 N N . 28003 1 316 . 1 1 95 95 SER H H 1 7.559 . . 9 . . . . . 95 S H . 28003 1 317 . 1 1 95 95 SER CA C 13 61.996 . . 9 . . . . . 95 S CA . 28003 1 318 . 1 1 95 95 SER CB C 13 64.534 . . 9 . . . . . 95 S CB . 28003 1 319 . 1 1 95 95 SER N N 15 118.375 . . 9 . . . . . 95 S N . 28003 1 320 . 1 1 96 96 ARG H H 1 9.569 . . 9 . . . . . 96 R H . 28003 1 321 . 1 1 96 96 ARG CA C 13 52.344 . . 9 . . . . . 96 R CA . 28003 1 322 . 1 1 96 96 ARG CB C 13 35.136 . . 9 . . . . . 96 R CB . 28003 1 323 . 1 1 96 96 ARG N N 15 120.530 . . 9 . . . . . 96 R N . 28003 1 324 . 1 1 97 97 LEU H H 1 9.174 . . 9 . . . . . 97 L H . 28003 1 325 . 1 1 97 97 LEU N N 15 120.192 . . 9 . . . . . 97 L N . 28003 1 326 . 1 1 100 100 GLN CA C 13 29.478 . . 9 . . . . . 100 Q CA . 28003 1 327 . 1 1 101 101 ILE H H 1 8.217 . . 9 . . . . . 101 I H . 28003 1 328 . 1 1 101 101 ILE CA C 13 61.112 . . 9 . . . . . 101 I CA . 28003 1 329 . 1 1 101 101 ILE CB C 13 38.670 . . 9 . . . . . 101 I CB . 28003 1 330 . 1 1 101 101 ILE N N 15 122.854 . . 9 . . . . . 101 I N . 28003 1 331 . 1 1 102 102 VAL H H 1 8.298 . . 9 . . . . . 102 V H . 28003 1 332 . 1 1 102 102 VAL CA C 13 59.394 . . 9 . . . . . 102 V CA . 28003 1 333 . 1 1 102 102 VAL CB C 13 33.924 . . 9 . . . . . 102 V CB . 28003 1 334 . 1 1 102 102 VAL N N 15 125.693 . . 9 . . . . . 102 V N . 28003 1 335 . 1 1 103 103 LEU H H 1 8.931 . . 9 . . . . . 103 L H . 28003 1 336 . 1 1 103 103 LEU CA C 13 57.105 . . 9 . . . . . 103 L CA . 28003 1 337 . 1 1 103 103 LEU CB C 13 41.334 . . 9 . . . . . 103 L CB . 28003 1 338 . 1 1 103 103 LEU N N 15 121.236 . . 9 . . . . . 103 L N . 28003 1 339 . 1 1 104 104 THR H H 1 6.833 . . 9 . . . . . 104 T H . 28003 1 340 . 1 1 104 104 THR CA C 13 58.850 . . 9 . . . . . 104 T CA . 28003 1 341 . 1 1 104 104 THR CB C 13 69.031 . . 9 . . . . . 104 T CB . 28003 1 342 . 1 1 104 104 THR N N 15 113.279 . . 9 . . . . . 104 T N . 28003 1 343 . 1 1 105 105 PRO CA C 13 65.864 . . 9 . . . . . 105 P CA . 28003 1 344 . 1 1 105 105 PRO CB C 13 31.855 . . 9 . . . . . 105 P CB . 28003 1 345 . 1 1 106 106 GLU H H 1 8.755 . . 9 . . . . . 106 E H . 28003 1 346 . 1 1 106 106 GLU CA C 13 51.384 . . 9 . . . . . 106 E CA . 28003 1 347 . 1 1 106 106 GLU CB C 13 28.813 . . 9 . . . . . 106 E CB . 28003 1 348 . 1 1 106 106 GLU N N 15 114.732 . . 9 . . . . . 106 E N . 28003 1 349 . 1 1 107 107 LEU H H 1 7.881 . . 9 . . . . . 107 L H . 28003 1 350 . 1 1 107 107 LEU CA C 13 53.990 . . 9 . . . . . 107 L CA . 28003 1 351 . 1 1 107 107 LEU CB C 13 41.393 . . 9 . . . . . 107 L CB . 28003 1 352 . 1 1 107 107 LEU N N 15 117.420 . . 9 . . . . . 107 L N . 28003 1 353 . 1 1 108 108 GLU H H 1 6.981 . . 9 . . . . . 108 E H . 28003 1 354 . 1 1 108 108 GLU CA C 13 57.781 . . 9 . . . . . 108 E CA . 28003 1 355 . 1 1 108 108 GLU CB C 13 29.008 . . 9 . . . . . 108 E CB . 28003 1 356 . 1 1 108 108 GLU N N 15 119.653 . . 9 . . . . . 108 E N . 28003 1 357 . 1 1 109 109 GLY H H 1 9.476 . . 9 . . . . . 109 G H . 28003 1 358 . 1 1 109 109 GLY CA C 13 44.837 . . 9 . . . . . 109 G CA . 28003 1 359 . 1 1 109 109 GLY N N 15 118.142 . . 9 . . . . . 109 G N . 28003 1 360 . 1 1 110 110 ALA H H 1 7.994 . . 9 . . . . . 110 A H . 28003 1 361 . 1 1 110 110 ALA CA C 13 52.618 . . 9 . . . . . 110 A CA . 28003 1 362 . 1 1 110 110 ALA CB C 13 19.345 . . 9 . . . . . 110 A CB . 28003 1 363 . 1 1 110 110 ALA N N 15 123.855 . . 9 . . . . . 110 A N . 28003 1 364 . 1 1 111 111 GLU H H 1 7.734 . . 9 . . . . . 111 E H . 28003 1 365 . 1 1 111 111 GLU CA C 13 48.756 . . 9 . . . . . 111 E CA . 28003 1 366 . 1 1 111 111 GLU CB C 13 32.509 . . 9 . . . . . 111 E CB . 28003 1 367 . 1 1 111 111 GLU N N 15 116.613 . . 9 . . . . . 111 E N . 28003 1 368 . 1 1 112 112 PHE H H 1 8.751 . . 9 . . . . . 112 F H . 28003 1 369 . 1 1 112 112 PHE CA C 13 55.211 . . 9 . . . . . 112 F CA . 28003 1 370 . 1 1 112 112 PHE CB C 13 40.365 . . 9 . . . . . 112 F CB . 28003 1 371 . 1 1 112 112 PHE N N 15 123.706 . . 9 . . . . . 112 F N . 28003 1 372 . 1 1 113 113 THR H H 1 9.553 . . 9 . . . . . 113 T H . 28003 1 373 . 1 1 113 113 THR CA C 13 62.298 . . 9 . . . . . 113 T CA . 28003 1 374 . 1 1 113 113 THR CB C 13 70.150 . . 9 . . . . . 113 T CB . 28003 1 375 . 1 1 113 113 THR N N 15 121.688 . . 9 . . . . . 113 T N . 28003 1 376 . 1 1 114 114 LEU H H 1 8.721 . . 9 . . . . . 114 L H . 28003 1 377 . 1 1 114 114 LEU CA C 13 53.698 . . 9 . . . . . 114 L CA . 28003 1 378 . 1 1 114 114 LEU CB C 13 41.190 . . 9 . . . . . 114 L CB . 28003 1 379 . 1 1 114 114 LEU N N 15 128.920 . . 9 . . . . . 114 L N . 28003 1 380 . 1 1 115 115 PRO CA C 13 63.564 . . 9 . . . . . 115 P CA . 28003 1 381 . 1 1 115 115 PRO CB C 13 32.084 . . 9 . . . . . 115 P CB . 28003 1 382 . 1 1 116 116 LYS H H 1 8.632 . . 9 . . . . . 116 K H . 28003 1 383 . 1 1 116 116 LYS CA C 13 58.439 . . 9 . . . . . 116 K CA . 28003 1 384 . 1 1 116 116 LYS CB C 13 32.975 . . 9 . . . . . 116 K CB . 28003 1 385 . 1 1 116 116 LYS N N 15 119.806 . . 9 . . . . . 116 K N . 28003 1 386 . 1 1 117 117 ILE H H 1 7.192 . . 9 . . . . . 117 I H . 28003 1 387 . 1 1 117 117 ILE CA C 13 59.970 . . 9 . . . . . 117 I CA . 28003 1 388 . 1 1 117 117 ILE CB C 13 41.064 . . 9 . . . . . 117 I CB . 28003 1 389 . 1 1 117 117 ILE N N 15 114.684 . . 9 . . . . . 117 I N . 28003 1 390 . 1 1 118 118 THR H H 1 8.294 . . 9 . . . . . 118 T H . 28003 1 391 . 1 1 118 118 THR CA C 13 61.727 . . 9 . . . . . 118 T CA . 28003 1 392 . 1 1 118 118 THR CB C 13 67.918 . . 9 . . . . . 118 T CB . 28003 1 393 . 1 1 118 118 THR N N 15 116.493 . . 9 . . . . . 118 T N . 28003 1 394 . 1 1 119 119 ARG H H 1 8.030 . . 9 . . . . . 119 R H . 28003 1 395 . 1 1 119 119 ARG CA C 13 57.537 . . 9 . . . . . 119 R CA . 28003 1 396 . 1 1 119 119 ARG CB C 13 30.925 . . 9 . . . . . 119 R CB . 28003 1 397 . 1 1 119 119 ARG N N 15 128.959 . . 9 . . . . . 119 R N . 28003 1 398 . 1 1 120 120 ASN H H 1 8.403 . . 9 . . . . . 120 N H . 28003 1 399 . 1 1 120 120 ASN CA C 13 41.527 . . 9 . . . . . 120 N CA . 28003 1 400 . 1 1 120 120 ASN N N 15 121.164 . . 9 . . . . . 120 N N . 28003 1 401 . 1 1 121 121 PHE H H 1 7.784 . . 9 . . . . . 121 F H . 28003 1 402 . 1 1 121 121 PHE CA C 13 56.541 . . 9 . . . . . 121 F CA . 28003 1 403 . 1 1 121 121 PHE CB C 13 40.229 . . 9 . . . . . 121 F CB . 28003 1 404 . 1 1 121 121 PHE N N 15 115.362 . . 9 . . . . . 121 F N . 28003 1 405 . 1 1 122 122 TYR H H 1 8.062 . . 9 . . . . . 122 Y H . 28003 1 406 . 1 1 122 122 TYR CA C 13 53.082 . . 9 . . . . . 122 Y CA . 28003 1 407 . 1 1 122 122 TYR CB C 13 39.003 . . 9 . . . . . 122 Y CB . 28003 1 408 . 1 1 122 122 TYR N N 15 122.279 . . 9 . . . . . 122 Y N . 28003 1 409 . 1 1 123 123 VAL H H 1 7.955 . . 9 . . . . . 123 V H . 28003 1 410 . 1 1 123 123 VAL CA C 13 62.296 . . 9 . . . . . 123 V CA . 28003 1 411 . 1 1 123 123 VAL CB C 13 33.008 . . 9 . . . . . 123 V CB . 28003 1 412 . 1 1 123 123 VAL N N 15 121.920 . . 9 . . . . . 123 V N . 28003 1 413 . 1 1 124 124 ASP H H 1 8.288 . . 9 . . . . . 124 D H . 28003 1 414 . 1 1 124 124 ASP CA C 13 54.732 . . 9 . . . . . 124 D CA . 28003 1 415 . 1 1 124 124 ASP CB C 13 41.214 . . 9 . . . . . 124 D CB . 28003 1 416 . 1 1 124 124 ASP N N 15 123.174 . . 9 . . . . . 124 D N . 28003 1 417 . 1 1 125 125 GLY H H 1 8.226 . . 9 . . . . . 125 G H . 28003 1 418 . 1 1 125 125 GLY CA C 13 45.467 . . 9 . . . . . 125 G CA . 28003 1 419 . 1 1 125 125 GLY N N 15 108.971 . . 9 . . . . . 125 G N . 28003 1 420 . 1 1 126 126 HIS H H 1 8.120 . . 9 . . . . . 126 H H . 28003 1 421 . 1 1 126 126 HIS CA C 13 49.744 . . 9 . . . . . 126 H CA . 28003 1 422 . 1 1 126 126 HIS CB C 13 31.020 . . 9 . . . . . 126 H CB . 28003 1 423 . 1 1 126 126 HIS N N 15 119.785 . . 9 . . . . . 126 H N . 28003 1 424 . 1 1 127 127 VAL H H 1 7.966 . . 9 . . . . . 127 V H . 28003 1 425 . 1 1 127 127 VAL CA C 13 59.697 . . 9 . . . . . 127 V CA . 28003 1 426 . 1 1 127 127 VAL CB C 13 32.790 . . 9 . . . . . 127 V CB . 28003 1 427 . 1 1 127 127 VAL N N 15 124.303 . . 9 . . . . . 127 V N . 28003 1 428 . 1 1 128 128 PRO CA C 13 47.679 . . 9 . . . . . 128 P CA . 28003 1 429 . 1 1 128 128 PRO CB C 13 42.402 . . 9 . . . . . 128 P CB . 28003 1 430 . 1 1 129 129 LYS H H 1 8.316 . . 9 . . . . . 129 K H . 28003 1 431 . 1 1 129 129 LYS N N 15 121.722 . . 9 . . . . . 129 K N . 28003 1 432 . 1 1 130 130 PRO CA C 13 63.488 . . 9 . . . . . 130 P CA . 28003 1 433 . 1 1 130 130 PRO CB C 13 31.939 . . 9 . . . . . 130 P CB . 28003 1 434 . 1 1 131 131 HIS H H 1 7.790 . . 9 . . . . . 131 H H . 28003 1 435 . 1 1 131 131 HIS CA C 13 57.552 . . 9 . . . . . 131 H CA . 28003 1 436 . 1 1 131 131 HIS CB C 13 31.110 . . 9 . . . . . 131 H CB . 28003 1 437 . 1 1 131 131 HIS N N 15 124.336 . . 9 . . . . . 131 H N . 28003 1 stop_ save_