data_28002 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28002 _Entry.Title ; FDX1 ; _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 1' _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 . . . . 28002 2 John Markley . . . . 28002 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28002 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 204 28002 '15N chemical shifts' 103 28002 '1H chemical shifts' 103 28002 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 . 28002 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28003 'Human Mitochondrial Ferredoxin FDX2' 28002 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28002 _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 . . . . 28002 1 2 Marco Tonelli . . . . 28002 1 3 Ronnie Frederick . . . . 28002 1 4 John Markley . . . . 28002 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28002 _Assembly.ID 1 _Assembly.Name FDX1 _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 FDX1 1 $FDX1 A . yes native no no . . . 28002 1 2 '2Fe-2S CLUSTER' 2 $entity_FES B . no native no no . . . 28002 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3P1M . . . . . . 28002 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FDX1 _Entity.Sf_category entity _Entity.Sf_framecode FDX1 _Entity.Entry_ID 28002 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FDX1 _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 ; SSSEDKITVHFINRDGETLT TKGKVGDSLLDVVVENNLDI DGFGACEGTLACSTCHLIFE DHIYEKLDAITDEENDMLDL AYGLTDRSRLGCQICLTKSM DNMTVRVPETVADARQSIDV GKTS ; _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 124 _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 . SER . 28002 1 2 . SER . 28002 1 3 . SER . 28002 1 4 . GLU . 28002 1 5 . ASP . 28002 1 6 . LYS . 28002 1 7 . ILE . 28002 1 8 . THR . 28002 1 9 . VAL . 28002 1 10 . HIS . 28002 1 11 . PHE . 28002 1 12 . ILE . 28002 1 13 . ASN . 28002 1 14 . ARG . 28002 1 15 . ASP . 28002 1 16 . GLY . 28002 1 17 . GLU . 28002 1 18 . THR . 28002 1 19 . LEU . 28002 1 20 . THR . 28002 1 21 . THR . 28002 1 22 . LYS . 28002 1 23 . GLY . 28002 1 24 . LYS . 28002 1 25 . VAL . 28002 1 26 . GLY . 28002 1 27 . ASP . 28002 1 28 . SER . 28002 1 29 . LEU . 28002 1 30 . LEU . 28002 1 31 . ASP . 28002 1 32 . VAL . 28002 1 33 . VAL . 28002 1 34 . VAL . 28002 1 35 . GLU . 28002 1 36 . ASN . 28002 1 37 . ASN . 28002 1 38 . LEU . 28002 1 39 . ASP . 28002 1 40 . ILE . 28002 1 41 . ASP . 28002 1 42 . GLY . 28002 1 43 . PHE . 28002 1 44 . GLY . 28002 1 45 . ALA . 28002 1 46 . CYS . 28002 1 47 . GLU . 28002 1 48 . GLY . 28002 1 49 . THR . 28002 1 50 . LEU . 28002 1 51 . ALA . 28002 1 52 . CYS . 28002 1 53 . SER . 28002 1 54 . THR . 28002 1 55 . CYS . 28002 1 56 . HIS . 28002 1 57 . LEU . 28002 1 58 . ILE . 28002 1 59 . PHE . 28002 1 60 . GLU . 28002 1 61 . ASP . 28002 1 62 . HIS . 28002 1 63 . ILE . 28002 1 64 . TYR . 28002 1 65 . GLU . 28002 1 66 . LYS . 28002 1 67 . LEU . 28002 1 68 . ASP . 28002 1 69 . ALA . 28002 1 70 . ILE . 28002 1 71 . THR . 28002 1 72 . ASP . 28002 1 73 . GLU . 28002 1 74 . GLU . 28002 1 75 . ASN . 28002 1 76 . ASP . 28002 1 77 . MET . 28002 1 78 . LEU . 28002 1 79 . ASP . 28002 1 80 . LEU . 28002 1 81 . ALA . 28002 1 82 . TYR . 28002 1 83 . GLY . 28002 1 84 . LEU . 28002 1 85 . THR . 28002 1 86 . ASP . 28002 1 87 . ARG . 28002 1 88 . SER . 28002 1 89 . ARG . 28002 1 90 . LEU . 28002 1 91 . GLY . 28002 1 92 . CYS . 28002 1 93 . GLN . 28002 1 94 . ILE . 28002 1 95 . CYS . 28002 1 96 . LEU . 28002 1 97 . THR . 28002 1 98 . LYS . 28002 1 99 . SER . 28002 1 100 . MET . 28002 1 101 . ASP . 28002 1 102 . ASN . 28002 1 103 . MET . 28002 1 104 . THR . 28002 1 105 . VAL . 28002 1 106 . ARG . 28002 1 107 . VAL . 28002 1 108 . PRO . 28002 1 109 . GLU . 28002 1 110 . THR . 28002 1 111 . VAL . 28002 1 112 . ALA . 28002 1 113 . ASP . 28002 1 114 . ALA . 28002 1 115 . ARG . 28002 1 116 . GLN . 28002 1 117 . SER . 28002 1 118 . ILE . 28002 1 119 . ASP . 28002 1 120 . VAL . 28002 1 121 . GLY . 28002 1 122 . LYS . 28002 1 123 . THR . 28002 1 124 . SER . 28002 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 . SER 1 1 28002 1 . SER 2 2 28002 1 . SER 3 3 28002 1 . GLU 4 4 28002 1 . ASP 5 5 28002 1 . LYS 6 6 28002 1 . ILE 7 7 28002 1 . THR 8 8 28002 1 . VAL 9 9 28002 1 . HIS 10 10 28002 1 . PHE 11 11 28002 1 . ILE 12 12 28002 1 . ASN 13 13 28002 1 . ARG 14 14 28002 1 . ASP 15 15 28002 1 . GLY 16 16 28002 1 . GLU 17 17 28002 1 . THR 18 18 28002 1 . LEU 19 19 28002 1 . THR 20 20 28002 1 . THR 21 21 28002 1 . LYS 22 22 28002 1 . GLY 23 23 28002 1 . LYS 24 24 28002 1 . VAL 25 25 28002 1 . GLY 26 26 28002 1 . ASP 27 27 28002 1 . SER 28 28 28002 1 . LEU 29 29 28002 1 . LEU 30 30 28002 1 . ASP 31 31 28002 1 . VAL 32 32 28002 1 . VAL 33 33 28002 1 . VAL 34 34 28002 1 . GLU 35 35 28002 1 . ASN 36 36 28002 1 . ASN 37 37 28002 1 . LEU 38 38 28002 1 . ASP 39 39 28002 1 . ILE 40 40 28002 1 . ASP 41 41 28002 1 . GLY 42 42 28002 1 . PHE 43 43 28002 1 . GLY 44 44 28002 1 . ALA 45 45 28002 1 . CYS 46 46 28002 1 . GLU 47 47 28002 1 . GLY 48 48 28002 1 . THR 49 49 28002 1 . LEU 50 50 28002 1 . ALA 51 51 28002 1 . CYS 52 52 28002 1 . SER 53 53 28002 1 . THR 54 54 28002 1 . CYS 55 55 28002 1 . HIS 56 56 28002 1 . LEU 57 57 28002 1 . ILE 58 58 28002 1 . PHE 59 59 28002 1 . GLU 60 60 28002 1 . ASP 61 61 28002 1 . HIS 62 62 28002 1 . ILE 63 63 28002 1 . TYR 64 64 28002 1 . GLU 65 65 28002 1 . LYS 66 66 28002 1 . LEU 67 67 28002 1 . ASP 68 68 28002 1 . ALA 69 69 28002 1 . ILE 70 70 28002 1 . THR 71 71 28002 1 . ASP 72 72 28002 1 . GLU 73 73 28002 1 . GLU 74 74 28002 1 . ASN 75 75 28002 1 . ASP 76 76 28002 1 . MET 77 77 28002 1 . LEU 78 78 28002 1 . ASP 79 79 28002 1 . LEU 80 80 28002 1 . ALA 81 81 28002 1 . TYR 82 82 28002 1 . GLY 83 83 28002 1 . LEU 84 84 28002 1 . THR 85 85 28002 1 . ASP 86 86 28002 1 . ARG 87 87 28002 1 . SER 88 88 28002 1 . ARG 89 89 28002 1 . LEU 90 90 28002 1 . GLY 91 91 28002 1 . CYS 92 92 28002 1 . GLN 93 93 28002 1 . ILE 94 94 28002 1 . CYS 95 95 28002 1 . LEU 96 96 28002 1 . THR 97 97 28002 1 . LYS 98 98 28002 1 . SER 99 99 28002 1 . MET 100 100 28002 1 . ASP 101 101 28002 1 . ASN 102 102 28002 1 . MET 103 103 28002 1 . THR 104 104 28002 1 . VAL 105 105 28002 1 . ARG 106 106 28002 1 . VAL 107 107 28002 1 . PRO 108 108 28002 1 . GLU 109 109 28002 1 . THR 110 110 28002 1 . VAL 111 111 28002 1 . ALA 112 112 28002 1 . ASP 113 113 28002 1 . ALA 114 114 28002 1 . ARG 115 115 28002 1 . GLN 116 116 28002 1 . SER 117 117 28002 1 . ILE 118 118 28002 1 . ASP 119 119 28002 1 . VAL 120 120 28002 1 . GLY 121 121 28002 1 . LYS 122 122 28002 1 . THR 123 123 28002 1 . SER 124 124 28002 1 stop_ save_ save_entity_FES _Entity.Sf_category entity _Entity.Sf_framecode entity_FES _Entity.Entry_ID 28002 _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 28002 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 28002 2 FES 'Three letter code' 28002 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 28002 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 28002 _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 $FDX1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 28002 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 28002 _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 $FDX1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-SUMO . . . 28002 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 28002 _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 28002 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 28002 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 28002 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 28002 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 28002 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 28002 FES [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 28002 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 28002 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 28002 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 . 28002 FES FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 28002 FES S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 28002 FES S2 S2 S2 S2 . S . . N 0 . . . 1 no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 28002 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 . 28002 FES 2 . SING FE1 S2 no N 2 . 28002 FES 3 . SING FE2 S1 no N 3 . 28002 FES 4 . SING FE2 S2 no N 4 . 28002 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28002 _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 FDX1 '[U-100% 13C; U-100% 15N]' . . 1 $FDX1 . . 0.8 . . mM . . . . 28002 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 28002 1 3 TCEP 'natural abundance' . . . . . . 3 . . mM . . . . 28002 1 4 HEPES 'natural abundance' . . . . . . 30 . . mM . . . . 28002 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 28002 _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 28002 1 pH 7.5 . pH 28002 1 pressure 1 . atm 28002 1 temperature 25 . K 28002 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 28002 _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' . . 28002 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 28002 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 28002 _Software.ID 2 _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 . . 28002 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 28002 2 . 'data analysis' 28002 2 . 'peak picking' 28002 2 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 28002 _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 28002 _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 . . . 28002 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 28002 _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 . . . . . . . . . . . . . . . . 28002 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28002 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28002 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28002 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 28002 _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 . . . . . 28002 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 28002 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 28002 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 28002 _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' . . . 28002 1 2 '3D CBCA(CO)NH' . . . 28002 1 3 '3D HNCA' . . . 28002 1 4 '3D HNCACB' . . . 28002 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 4 4 GLU CA C 13 56.626 . . 9 . . . . . 4 E CA . 28002 1 2 . 1 1 4 4 GLU CB C 13 30.276 . . 9 . . . . . 4 E CB . 28002 1 3 . 1 1 5 5 ASP H H 1 8.273 . . 9 . . . . . 5 D H . 28002 1 4 . 1 1 5 5 ASP CA C 13 54.464 . . 9 . . . . . 5 D CA . 28002 1 5 . 1 1 5 5 ASP CB C 13 41.066 . . 9 . . . . . 5 D CB . 28002 1 6 . 1 1 5 5 ASP N N 15 121.031 . . 9 . . . . . 5 D N . 28002 1 7 . 1 1 6 6 LYS H H 1 7.972 . . 9 . . . . . 6 K H . 28002 1 8 . 1 1 6 6 LYS CA C 13 55.365 . . 9 . . . . . 6 K CA . 28002 1 9 . 1 1 6 6 LYS CB C 13 35.427 . . 9 . . . . . 6 K CB . 28002 1 10 . 1 1 6 6 LYS N N 15 119.717 . . 9 . . . . . 6 K N . 28002 1 11 . 1 1 7 7 ILE H H 1 8.966 . . 9 . . . . . 7 I H . 28002 1 12 . 1 1 7 7 ILE CA C 13 58.988 . . 9 . . . . . 7 I CA . 28002 1 13 . 1 1 7 7 ILE CB C 13 40.682 . . 9 . . . . . 7 I CB . 28002 1 14 . 1 1 7 7 ILE N N 15 118.638 . . 9 . . . . . 7 I N . 28002 1 15 . 1 1 8 8 THR H H 1 8.874 . . 9 . . . . . 8 T H . 28002 1 16 . 1 1 8 8 THR CA C 13 63.240 . . 9 . . . . . 8 T CA . 28002 1 17 . 1 1 8 8 THR CB C 13 69.119 . . 9 . . . . . 8 T CB . 28002 1 18 . 1 1 8 8 THR N N 15 121.819 . . 9 . . . . . 8 T N . 28002 1 19 . 1 1 9 9 VAL H H 1 8.504 . . 9 . . . . . 9 V H . 28002 1 20 . 1 1 9 9 VAL CA C 13 61.037 . . 9 . . . . . 9 V CA . 28002 1 21 . 1 1 9 9 VAL CB C 13 35.476 . . 9 . . . . . 9 V CB . 28002 1 22 . 1 1 9 9 VAL N N 15 124.760 . . 9 . . . . . 9 V N . 28002 1 23 . 1 1 10 10 HIS H H 1 8.606 . . 9 . . . . . 10 H H . 28002 1 24 . 1 1 10 10 HIS CA C 13 54.253 . . 9 . . . . . 10 H CA . 28002 1 25 . 1 1 10 10 HIS CB C 13 31.504 . . 9 . . . . . 10 H CB . 28002 1 26 . 1 1 10 10 HIS N N 15 125.651 . . 9 . . . . . 10 H N . 28002 1 27 . 1 1 11 11 PHE H H 1 9.576 . . 9 . . . . . 11 F H . 28002 1 28 . 1 1 11 11 PHE CA C 13 55.705 . . 9 . . . . . 11 F CA . 28002 1 29 . 1 1 11 11 PHE CB C 13 41.667 . . 9 . . . . . 11 F CB . 28002 1 30 . 1 1 11 11 PHE N N 15 122.505 . . 9 . . . . . 11 F N . 28002 1 31 . 1 1 12 12 ILE H H 1 9.029 . . 9 . . . . . 12 I H . 28002 1 32 . 1 1 12 12 ILE CA C 13 60.400 . . 9 . . . . . 12 I CA . 28002 1 33 . 1 1 12 12 ILE CB C 13 37.017 . . 9 . . . . . 12 I CB . 28002 1 34 . 1 1 12 12 ILE N N 15 122.951 . . 9 . . . . . 12 I N . 28002 1 35 . 1 1 13 13 ASN H H 1 8.912 . . 9 . . . . . 13 N H . 28002 1 36 . 1 1 13 13 ASN CA C 13 51.289 . . 9 . . . . . 13 N CA . 28002 1 37 . 1 1 13 13 ASN CB C 13 38.855 . . 9 . . . . . 13 N CB . 28002 1 38 . 1 1 13 13 ASN N N 15 125.062 . . 9 . . . . . 13 N N . 28002 1 39 . 1 1 14 14 ARG H H 1 8.590 . . 9 . . . . . 14 R H . 28002 1 40 . 1 1 14 14 ARG CA C 13 59.233 . . 9 . . . . . 14 R CA . 28002 1 41 . 1 1 14 14 ARG CB C 13 29.644 . . 9 . . . . . 14 R CB . 28002 1 42 . 1 1 14 14 ARG N N 15 119.017 . . 9 . . . . . 14 R N . 28002 1 43 . 1 1 15 15 ASP H H 1 7.687 . . 9 . . . . . 15 D H . 28002 1 44 . 1 1 15 15 ASP CA C 13 53.583 . . 9 . . . . . 15 D CA . 28002 1 45 . 1 1 15 15 ASP CB C 13 40.768 . . 9 . . . . . 15 D CB . 28002 1 46 . 1 1 15 15 ASP N N 15 116.124 . . 9 . . . . . 15 D N . 28002 1 47 . 1 1 16 16 GLY H H 1 8.180 . . 9 . . . . . 16 G H . 28002 1 48 . 1 1 16 16 GLY CA C 13 45.232 . . 9 . . . . . 16 G CA . 28002 1 49 . 1 1 16 16 GLY N N 15 108.341 . . 9 . . . . . 16 G N . 28002 1 50 . 1 1 17 17 GLU H H 1 7.970 . . 9 . . . . . 17 E H . 28002 1 51 . 1 1 17 17 GLU CA C 13 57.005 . . 9 . . . . . 17 E CA . 28002 1 52 . 1 1 17 17 GLU CB C 13 30.382 . . 9 . . . . . 17 E CB . 28002 1 53 . 1 1 17 17 GLU N N 15 122.346 . . 9 . . . . . 17 E N . 28002 1 54 . 1 1 18 18 THR H H 1 8.657 . . 9 . . . . . 18 T H . 28002 1 55 . 1 1 18 18 THR CA C 13 63.008 . . 9 . . . . . 18 T CA . 28002 1 56 . 1 1 18 18 THR CB C 13 69.167 . . 9 . . . . . 18 T CB . 28002 1 57 . 1 1 18 18 THR N N 15 119.233 . . 9 . . . . . 18 T N . 28002 1 58 . 1 1 19 19 LEU H H 1 10.020 . . 9 . . . . . 19 L H . 28002 1 59 . 1 1 19 19 LEU CA C 13 53.420 . . 9 . . . . . 19 L CA . 28002 1 60 . 1 1 19 19 LEU CB C 13 42.719 . . 9 . . . . . 19 L CB . 28002 1 61 . 1 1 19 19 LEU N N 15 131.274 . . 9 . . . . . 19 L N . 28002 1 62 . 1 1 20 20 THR H H 1 8.813 . . 9 . . . . . 20 T H . 28002 1 63 . 1 1 20 20 THR CA C 13 63.955 . . 9 . . . . . 20 T CA . 28002 1 64 . 1 1 20 20 THR CB C 13 70.082 . . 9 . . . . . 20 T CB . 28002 1 65 . 1 1 20 20 THR N N 15 122.991 . . 9 . . . . . 20 T N . 28002 1 66 . 1 1 21 21 THR H H 1 8.840 . . 9 . . . . . 21 T H . 28002 1 67 . 1 1 21 21 THR CA C 13 60.177 . . 9 . . . . . 21 T CA . 28002 1 68 . 1 1 21 21 THR CB C 13 70.553 . . 9 . . . . . 21 T CB . 28002 1 69 . 1 1 21 21 THR N N 15 122.608 . . 9 . . . . . 21 T N . 28002 1 70 . 1 1 22 22 LYS H H 1 7.989 . . 9 . . . . . 22 K H . 28002 1 71 . 1 1 22 22 LYS CA C 13 53.929 . . 9 . . . . . 22 K CA . 28002 1 72 . 1 1 22 22 LYS CB C 13 35.899 . . 9 . . . . . 22 K CB . 28002 1 73 . 1 1 22 22 LYS N N 15 118.364 . . 9 . . . . . 22 K N . 28002 1 74 . 1 1 23 23 GLY H H 1 8.879 . . 9 . . . . . 23 G H . 28002 1 75 . 1 1 23 23 GLY CA C 13 43.931 . . 9 . . . . . 23 G CA . 28002 1 76 . 1 1 23 23 GLY N N 15 107.554 . . 9 . . . . . 23 G N . 28002 1 77 . 1 1 24 24 LYS H H 1 8.799 . . 9 . . . . . 24 K H . 28002 1 78 . 1 1 24 24 LYS CA C 13 55.046 . . 9 . . . . . 24 K CA . 28002 1 79 . 1 1 24 24 LYS CB C 13 33.342 . . 9 . . . . . 24 K CB . 28002 1 80 . 1 1 24 24 LYS N N 15 121.470 . . 9 . . . . . 24 K N . 28002 1 81 . 1 1 25 25 VAL H H 1 8.374 . . 9 . . . . . 25 V H . 28002 1 82 . 1 1 25 25 VAL CA C 13 65.639 . . 9 . . . . . 25 V CA . 28002 1 83 . 1 1 25 25 VAL CB C 13 31.485 . . 9 . . . . . 25 V CB . 28002 1 84 . 1 1 25 25 VAL N N 15 122.229 . . 9 . . . . . 25 V N . 28002 1 85 . 1 1 26 26 GLY H H 1 8.843 . . 9 . . . . . 26 G H . 28002 1 86 . 1 1 26 26 GLY CA C 13 45.134 . . 9 . . . . . 26 G CA . 28002 1 87 . 1 1 26 26 GLY N N 15 116.747 . . 9 . . . . . 26 G N . 28002 1 88 . 1 1 27 27 ASP H H 1 8.181 . . 9 . . . . . 27 D H . 28002 1 89 . 1 1 27 27 ASP CA C 13 54.750 . . 9 . . . . . 27 D CA . 28002 1 90 . 1 1 27 27 ASP CB C 13 41.575 . . 9 . . . . . 27 D CB . 28002 1 91 . 1 1 27 27 ASP N N 15 123.140 . . 9 . . . . . 27 D N . 28002 1 92 . 1 1 28 28 SER H H 1 9.748 . . 9 . . . . . 28 S H . 28002 1 93 . 1 1 28 28 SER CA C 13 58.388 . . 9 . . . . . 28 S CA . 28002 1 94 . 1 1 28 28 SER CB C 13 65.970 . . 9 . . . . . 28 S CB . 28002 1 95 . 1 1 28 28 SER N N 15 118.357 . . 9 . . . . . 28 S N . 28002 1 96 . 1 1 29 29 LEU H H 1 8.229 . . 9 . . . . . 29 L H . 28002 1 97 . 1 1 29 29 LEU CA C 13 58.011 . . 9 . . . . . 29 L CA . 28002 1 98 . 1 1 29 29 LEU CB C 13 40.720 . . 9 . . . . . 29 L CB . 28002 1 99 . 1 1 29 29 LEU N N 15 119.346 . . 9 . . . . . 29 L N . 28002 1 100 . 1 1 30 30 LEU H H 1 7.287 . . 9 . . . . . 30 L H . 28002 1 101 . 1 1 30 30 LEU CA C 13 54.874 . . 9 . . . . . 30 L CA . 28002 1 102 . 1 1 30 30 LEU CB C 13 42.495 . . 9 . . . . . 30 L CB . 28002 1 103 . 1 1 30 30 LEU N N 15 116.890 . . 9 . . . . . 30 L N . 28002 1 104 . 1 1 31 31 ASP H H 1 8.102 . . 9 . . . . . 31 D H . 28002 1 105 . 1 1 31 31 ASP CA C 13 58.168 . . 9 . . . . . 31 D CA . 28002 1 106 . 1 1 31 31 ASP CB C 13 41.139 . . 9 . . . . . 31 D CB . 28002 1 107 . 1 1 31 31 ASP N N 15 124.823 . . 9 . . . . . 31 D N . 28002 1 108 . 1 1 32 32 VAL H H 1 7.791 . . 9 . . . . . 32 V H . 28002 1 109 . 1 1 32 32 VAL CA C 13 66.199 . . 9 . . . . . 32 V CA . 28002 1 110 . 1 1 32 32 VAL CB C 13 32.092 . . 9 . . . . . 32 V CB . 28002 1 111 . 1 1 32 32 VAL N N 15 117.223 . . 9 . . . . . 32 V N . 28002 1 112 . 1 1 33 33 VAL H H 1 7.490 . . 9 . . . . . 33 V H . 28002 1 113 . 1 1 33 33 VAL CA C 13 67.223 . . 9 . . . . . 33 V CA . 28002 1 114 . 1 1 33 33 VAL CB C 13 32.182 . . 9 . . . . . 33 V CB . 28002 1 115 . 1 1 33 33 VAL N N 15 121.589 . . 9 . . . . . 33 V N . 28002 1 116 . 1 1 34 34 VAL H H 1 8.403 . . 9 . . . . . 34 V H . 28002 1 117 . 1 1 34 34 VAL CA C 13 66.280 . . 9 . . . . . 34 V CA . 28002 1 118 . 1 1 34 34 VAL CB C 13 32.467 . . 9 . . . . . 34 V CB . 28002 1 119 . 1 1 34 34 VAL N N 15 118.737 . . 9 . . . . . 34 V N . 28002 1 120 . 1 1 35 35 GLU H H 1 9.146 . . 9 . . . . . 35 E H . 28002 1 121 . 1 1 35 35 GLU CA C 13 59.303 . . 9 . . . . . 35 E CA . 28002 1 122 . 1 1 35 35 GLU CB C 13 29.456 . . 9 . . . . . 35 E CB . 28002 1 123 . 1 1 35 35 GLU N N 15 120.451 . . 9 . . . . . 35 E N . 28002 1 124 . 1 1 36 36 ASN H H 1 7.201 . . 9 . . . . . 36 N H . 28002 1 125 . 1 1 36 36 ASN CA C 13 53.480 . . 9 . . . . . 36 N CA . 28002 1 126 . 1 1 36 36 ASN CB C 13 39.558 . . 9 . . . . . 36 N CB . 28002 1 127 . 1 1 36 36 ASN N N 15 111.526 . . 9 . . . . . 36 N N . 28002 1 128 . 1 1 37 37 ASN H H 1 7.867 . . 9 . . . . . 37 N H . 28002 1 129 . 1 1 37 37 ASN CA C 13 54.031 . . 9 . . . . . 37 N CA . 28002 1 130 . 1 1 37 37 ASN CB C 13 37.345 . . 9 . . . . . 37 N CB . 28002 1 131 . 1 1 37 37 ASN N N 15 117.548 . . 9 . . . . . 37 N N . 28002 1 132 . 1 1 38 38 LEU H H 1 7.778 . . 9 . . . . . 38 L H . 28002 1 133 . 1 1 38 38 LEU CA C 13 55.518 . . 9 . . . . . 38 L CA . 28002 1 134 . 1 1 38 38 LEU CB C 13 42.045 . . 9 . . . . . 38 L CB . 28002 1 135 . 1 1 38 38 LEU N N 15 115.451 . . 9 . . . . . 38 L N . 28002 1 136 . 1 1 39 39 ASP H H 1 8.565 . . 9 . . . . . 39 D H . 28002 1 137 . 1 1 39 39 ASP CA C 13 53.704 . . 9 . . . . . 39 D CA . 28002 1 138 . 1 1 39 39 ASP CB C 13 39.829 . . 9 . . . . . 39 D CB . 28002 1 139 . 1 1 39 39 ASP N N 15 122.820 . . 9 . . . . . 39 D N . 28002 1 140 . 1 1 40 40 ILE H H 1 7.602 . . 9 . . . . . 40 I H . 28002 1 141 . 1 1 40 40 ILE CA C 13 60.065 . . 9 . . . . . 40 I CA . 28002 1 142 . 1 1 40 40 ILE CB C 13 38.417 . . 9 . . . . . 40 I CB . 28002 1 143 . 1 1 40 40 ILE N N 15 123.851 . . 9 . . . . . 40 I N . 28002 1 144 . 1 1 41 41 ASP H H 1 8.543 . . 9 . . . . . 41 D H . 28002 1 145 . 1 1 41 41 ASP CA C 13 56.796 . . 9 . . . . . 41 D CA . 28002 1 146 . 1 1 41 41 ASP CB C 13 41.859 . . 9 . . . . . 41 D CB . 28002 1 147 . 1 1 41 41 ASP N N 15 127.546 . . 9 . . . . . 41 D N . 28002 1 148 . 1 1 42 42 GLY H H 1 9.001 . . 9 . . . . . 42 G H . 28002 1 149 . 1 1 42 42 GLY CA C 13 46.198 . . 9 . . . . . 42 G CA . 28002 1 150 . 1 1 42 42 GLY N N 15 113.790 . . 9 . . . . . 42 G N . 28002 1 151 . 1 1 43 43 PHE H H 1 7.667 . . 9 . . . . . 43 F H . 28002 1 152 . 1 1 43 43 PHE CA C 13 59.069 . . 9 . . . . . 43 F CA . 28002 1 153 . 1 1 43 43 PHE CB C 13 41.242 . . 9 . . . . . 43 F CB . 28002 1 154 . 1 1 43 43 PHE N N 15 120.938 . . 9 . . . . . 43 F N . 28002 1 155 . 1 1 44 44 GLY H H 1 8.512 . . 9 . . . . . 44 G H . 28002 1 156 . 1 1 44 44 GLY CA C 13 58.711 . . 9 . . . . . 44 G CA . 28002 1 157 . 1 1 44 44 GLY N N 15 114.030 . . 9 . . . . . 44 G N . 28002 1 158 . 1 1 56 56 HIS CA C 13 54.977 . . 9 . . . . . 56 H CA . 28002 1 159 . 1 1 56 56 HIS CB C 13 30.393 . . 9 . . . . . 56 H CB . 28002 1 160 . 1 1 57 57 LEU H H 1 9.404 . . 9 . . . . . 57 L H . 28002 1 161 . 1 1 57 57 LEU CA C 13 53.628 . . 9 . . . . . 57 L CA . 28002 1 162 . 1 1 57 57 LEU CB C 13 49.478 . . 9 . . . . . 57 L CB . 28002 1 163 . 1 1 57 57 LEU N N 15 128.360 . . 9 . . . . . 57 L N . 28002 1 164 . 1 1 58 58 ILE H H 1 8.561 . . 9 . . . . . 58 I H . 28002 1 165 . 1 1 58 58 ILE CA C 13 61.364 . . 9 . . . . . 58 I CA . 28002 1 166 . 1 1 58 58 ILE CB C 13 40.168 . . 9 . . . . . 58 I CB . 28002 1 167 . 1 1 58 58 ILE N N 15 119.839 . . 9 . . . . . 58 I N . 28002 1 168 . 1 1 59 59 PHE H H 1 8.724 . . 9 . . . . . 59 F H . 28002 1 169 . 1 1 59 59 PHE CA C 13 58.472 . . 9 . . . . . 59 F CA . 28002 1 170 . 1 1 59 59 PHE CB C 13 43.266 . . 9 . . . . . 59 F CB . 28002 1 171 . 1 1 59 59 PHE N N 15 127.481 . . 9 . . . . . 59 F N . 28002 1 172 . 1 1 60 60 GLU H H 1 9.049 . . 9 . . . . . 60 E H . 28002 1 173 . 1 1 60 60 GLU CA C 13 56.847 . . 9 . . . . . 60 E CA . 28002 1 174 . 1 1 60 60 GLU CB C 13 32.258 . . 9 . . . . . 60 E CB . 28002 1 175 . 1 1 60 60 GLU N N 15 118.839 . . 9 . . . . . 60 E N . 28002 1 176 . 1 1 61 61 ASP H H 1 9.278 . . 9 . . . . . 61 D H . 28002 1 177 . 1 1 61 61 ASP CA C 13 59.131 . . 9 . . . . . 61 D CA . 28002 1 178 . 1 1 61 61 ASP N N 15 123.700 . . 9 . . . . . 61 D N . 28002 1 179 . 1 1 62 62 HIS CA C 13 58.655 . . 9 . . . . . 62 H CA . 28002 1 180 . 1 1 62 62 HIS CB C 13 29.466 . . 9 . . . . . 62 H CB . 28002 1 181 . 1 1 63 63 ILE H H 1 6.336 . . 9 . . . . . 63 I H . 28002 1 182 . 1 1 63 63 ILE CA C 13 59.925 . . 9 . . . . . 63 I CA . 28002 1 183 . 1 1 63 63 ILE CB C 13 36.520 . . 9 . . . . . 63 I CB . 28002 1 184 . 1 1 63 63 ILE N N 15 119.973 . . 9 . . . . . 63 I N . 28002 1 185 . 1 1 64 64 TYR H H 1 8.666 . . 9 . . . . . 64 Y H . 28002 1 186 . 1 1 64 64 TYR CA C 13 61.774 . . 9 . . . . . 64 Y CA . 28002 1 187 . 1 1 64 64 TYR CB C 13 39.578 . . 9 . . . . . 64 Y CB . 28002 1 188 . 1 1 64 64 TYR N N 15 119.920 . . 9 . . . . . 64 Y N . 28002 1 189 . 1 1 65 65 GLU H H 1 7.809 . . 9 . . . . . 65 E H . 28002 1 190 . 1 1 65 65 GLU CA C 13 58.162 . . 9 . . . . . 65 E CA . 28002 1 191 . 1 1 65 65 GLU CB C 13 29.999 . . 9 . . . . . 65 E CB . 28002 1 192 . 1 1 65 65 GLU N N 15 113.284 . . 9 . . . . . 65 E N . 28002 1 193 . 1 1 66 66 LYS H H 1 7.277 . . 9 . . . . . 66 K H . 28002 1 194 . 1 1 66 66 LYS CA C 13 54.946 . . 9 . . . . . 66 K CA . 28002 1 195 . 1 1 66 66 LYS CB C 13 33.258 . . 9 . . . . . 66 K CB . 28002 1 196 . 1 1 66 66 LYS N N 15 116.069 . . 9 . . . . . 66 K N . 28002 1 197 . 1 1 67 67 LEU H H 1 6.826 . . 9 . . . . . 67 L H . 28002 1 198 . 1 1 67 67 LEU CA C 13 48.513 . . 9 . . . . . 67 L CA . 28002 1 199 . 1 1 67 67 LEU CB C 13 46.719 . . 9 . . . . . 67 L CB . 28002 1 200 . 1 1 67 67 LEU N N 15 119.710 . . 9 . . . . . 67 L N . 28002 1 201 . 1 1 68 68 ASP H H 1 8.855 . . 9 . . . . . 68 D H . 28002 1 202 . 1 1 68 68 ASP CA C 13 54.688 . . 9 . . . . . 68 D CA . 28002 1 203 . 1 1 68 68 ASP CB C 13 41.559 . . 9 . . . . . 68 D CB . 28002 1 204 . 1 1 68 68 ASP N N 15 121.976 . . 9 . . . . . 68 D N . 28002 1 205 . 1 1 69 69 ALA H H 1 8.169 . . 9 . . . . . 69 A H . 28002 1 206 . 1 1 69 69 ALA CA C 13 52.641 . . 9 . . . . . 69 A CA . 28002 1 207 . 1 1 69 69 ALA CB C 13 18.769 . . 9 . . . . . 69 A CB . 28002 1 208 . 1 1 69 69 ALA N N 15 122.032 . . 9 . . . . . 69 A N . 28002 1 209 . 1 1 70 70 ILE H H 1 8.351 . . 9 . . . . . 70 I H . 28002 1 210 . 1 1 70 70 ILE CA C 13 63.119 . . 9 . . . . . 70 I CA . 28002 1 211 . 1 1 70 70 ILE CB C 13 39.277 . . 9 . . . . . 70 I CB . 28002 1 212 . 1 1 70 70 ILE N N 15 123.975 . . 9 . . . . . 70 I N . 28002 1 213 . 1 1 71 71 THR H H 1 8.102 . . 9 . . . . . 71 T H . 28002 1 214 . 1 1 71 71 THR CA C 13 61.123 . . 9 . . . . . 71 T CA . 28002 1 215 . 1 1 71 71 THR CB C 13 72.148 . . 9 . . . . . 71 T CB . 28002 1 216 . 1 1 71 71 THR N N 15 119.076 . . 9 . . . . . 71 T N . 28002 1 217 . 1 1 72 72 ASP H H 1 8.980 . . 9 . . . . . 72 D H . 28002 1 218 . 1 1 72 72 ASP CA C 13 57.913 . . 9 . . . . . 72 D CA . 28002 1 219 . 1 1 72 72 ASP CB C 13 40.556 . . 9 . . . . . 72 D CB . 28002 1 220 . 1 1 72 72 ASP N N 15 122.566 . . 9 . . . . . 72 D N . 28002 1 221 . 1 1 73 73 GLU H H 1 8.975 . . 9 . . . . . 73 E H . 28002 1 222 . 1 1 73 73 GLU CA C 13 60.646 . . 9 . . . . . 73 E CA . 28002 1 223 . 1 1 73 73 GLU CB C 13 29.270 . . 9 . . . . . 73 E CB . 28002 1 224 . 1 1 73 73 GLU N N 15 117.334 . . 9 . . . . . 73 E N . 28002 1 225 . 1 1 74 74 GLU H H 1 7.531 . . 9 . . . . . 74 E H . 28002 1 226 . 1 1 74 74 GLU CA C 13 59.330 . . 9 . . . . . 74 E CA . 28002 1 227 . 1 1 74 74 GLU CB C 13 29.186 . . 9 . . . . . 74 E CB . 28002 1 228 . 1 1 74 74 GLU N N 15 119.621 . . 9 . . . . . 74 E N . 28002 1 229 . 1 1 75 75 ASN H H 1 8.589 . . 9 . . . . . 75 N H . 28002 1 230 . 1 1 75 75 ASN CA C 13 57.095 . . 9 . . . . . 75 N CA . 28002 1 231 . 1 1 75 75 ASN CB C 13 39.169 . . 9 . . . . . 75 N CB . 28002 1 232 . 1 1 75 75 ASN N N 15 119.789 . . 9 . . . . . 75 N N . 28002 1 233 . 1 1 76 76 ASP H H 1 8.287 . . 9 . . . . . 76 D H . 28002 1 234 . 1 1 76 76 ASP CA C 13 57.614 . . 9 . . . . . 76 D CA . 28002 1 235 . 1 1 76 76 ASP CB C 13 40.719 . . 9 . . . . . 76 D CB . 28002 1 236 . 1 1 76 76 ASP N N 15 117.243 . . 9 . . . . . 76 D N . 28002 1 237 . 1 1 77 77 MET H H 1 7.054 . . 9 . . . . . 77 M H . 28002 1 238 . 1 1 77 77 MET CA C 13 50.355 . . 9 . . . . . 77 M CA . 28002 1 239 . 1 1 77 77 MET CB C 13 34.403 . . 9 . . . . . 77 M CB . 28002 1 240 . 1 1 77 77 MET N N 15 116.029 . . 9 . . . . . 77 M N . 28002 1 241 . 1 1 78 78 LEU H H 1 8.827 . . 9 . . . . . 78 L H . 28002 1 242 . 1 1 78 78 LEU CA C 13 51.206 . . 9 . . . . . 78 L CA . 28002 1 243 . 1 1 78 78 LEU CB C 13 41.420 . . 9 . . . . . 78 L CB . 28002 1 244 . 1 1 78 78 LEU N N 15 123.628 . . 9 . . . . . 78 L N . 28002 1 245 . 1 1 79 79 ASP H H 1 7.994 . . 9 . . . . . 79 D H . 28002 1 246 . 1 1 79 79 ASP CA C 13 56.906 . . 9 . . . . . 79 D CA . 28002 1 247 . 1 1 79 79 ASP CB C 13 41.417 . . 9 . . . . . 79 D CB . 28002 1 248 . 1 1 79 79 ASP N N 15 116.740 . . 9 . . . . . 79 D N . 28002 1 249 . 1 1 80 80 LEU H H 1 7.064 . . 9 . . . . . 80 L H . 28002 1 250 . 1 1 80 80 LEU CA C 13 51.071 . . 9 . . . . . 80 L CA . 28002 1 251 . 1 1 80 80 LEU CB C 13 42.403 . . 9 . . . . . 80 L CB . 28002 1 252 . 1 1 80 80 LEU N N 15 116.652 . . 9 . . . . . 80 L N . 28002 1 253 . 1 1 81 81 ALA H H 1 7.848 . . 9 . . . . . 81 A H . 28002 1 254 . 1 1 81 81 ALA CA C 13 52.367 . . 9 . . . . . 81 A CA . 28002 1 255 . 1 1 81 81 ALA CB C 13 19.104 . . 9 . . . . . 81 A CB . 28002 1 256 . 1 1 81 81 ALA N N 15 124.194 . . 9 . . . . . 81 A N . 28002 1 257 . 1 1 82 82 TYR H H 1 8.325 . . 9 . . . . . 82 Y H . 28002 1 258 . 1 1 82 82 TYR CA C 13 58.278 . . 9 . . . . . 82 Y CA . 28002 1 259 . 1 1 82 82 TYR CB C 13 38.870 . . 9 . . . . . 82 Y CB . 28002 1 260 . 1 1 82 82 TYR N N 15 123.006 . . 9 . . . . . 82 Y N . 28002 1 261 . 1 1 83 83 GLY H H 1 8.382 . . 9 . . . . . 83 G H . 28002 1 262 . 1 1 83 83 GLY CA C 13 46.466 . . 9 . . . . . 83 G CA . 28002 1 263 . 1 1 83 83 GLY N N 15 112.978 . . 9 . . . . . 83 G N . 28002 1 264 . 1 1 84 84 LEU H H 1 7.245 . . 9 . . . . . 84 L H . 28002 1 265 . 1 1 84 84 LEU CA C 13 56.898 . . 9 . . . . . 84 L CA . 28002 1 266 . 1 1 84 84 LEU CB C 13 42.756 . . 9 . . . . . 84 L CB . 28002 1 267 . 1 1 84 84 LEU N N 15 118.487 . . 9 . . . . . 84 L N . 28002 1 268 . 1 1 85 85 THR H H 1 8.855 . . 9 . . . . . 85 T H . 28002 1 269 . 1 1 85 85 THR CA C 13 60.127 . . 9 . . . . . 85 T CA . 28002 1 270 . 1 1 85 85 THR CB C 13 74.476 . . 9 . . . . . 85 T CB . 28002 1 271 . 1 1 85 85 THR N N 15 117.610 . . 9 . . . . . 85 T N . 28002 1 272 . 1 1 86 86 ASP H H 1 8.513 . . 9 . . . . . 86 D H . 28002 1 273 . 1 1 86 86 ASP CA C 13 54.337 . . 9 . . . . . 86 D CA . 28002 1 274 . 1 1 86 86 ASP CB C 13 39.704 . . 9 . . . . . 86 D CB . 28002 1 275 . 1 1 86 86 ASP N N 15 117.877 . . 9 . . . . . 86 D N . 28002 1 276 . 1 1 87 87 ARG H H 1 8.316 . . 9 . . . . . 87 R H . 28002 1 277 . 1 1 87 87 ARG CA C 13 53.797 . . 9 . . . . . 87 R CA . 28002 1 278 . 1 1 87 87 ARG CB C 13 30.011 . . 9 . . . . . 87 R CB . 28002 1 279 . 1 1 87 87 ARG N N 15 119.587 . . 9 . . . . . 87 R N . 28002 1 280 . 1 1 88 88 SER H H 1 7.040 . . 9 . . . . . 88 S H . 28002 1 281 . 1 1 88 88 SER CA C 13 60.674 . . 9 . . . . . 88 S CA . 28002 1 282 . 1 1 88 88 SER CB C 13 65.342 . . 9 . . . . . 88 S CB . 28002 1 283 . 1 1 88 88 SER N N 15 120.042 . . 9 . . . . . 88 S N . 28002 1 284 . 1 1 89 89 ARG H H 1 9.382 . . 9 . . . . . 89 R H . 28002 1 285 . 1 1 89 89 ARG CA C 13 52.828 . . 9 . . . . . 89 R CA . 28002 1 286 . 1 1 89 89 ARG CB C 13 34.088 . . 9 . . . . . 89 R CB . 28002 1 287 . 1 1 89 89 ARG N N 15 118.277 . . 9 . . . . . 89 R N . 28002 1 288 . 1 1 90 90 LEU H H 1 9.252 . . 9 . . . . . 90 L H . 28002 1 289 . 1 1 90 90 LEU CA C 13 58.172 . . 9 . . . . . 90 L CA . 28002 1 290 . 1 1 90 90 LEU CB C 13 39.439 . . 9 . . . . . 90 L CB . 28002 1 291 . 1 1 90 90 LEU N N 15 120.535 . . 9 . . . . . 90 L N . 28002 1 292 . 1 1 91 91 GLY H H 1 8.449 . . 9 . . . . . 91 G H . 28002 1 293 . 1 1 91 91 GLY CA C 13 45.410 . . 9 . . . . . 91 G CA . 28002 1 294 . 1 1 91 91 GLY N N 15 110.624 . . 9 . . . . . 91 G N . 28002 1 295 . 1 1 92 92 CYS H H 1 8.068 . . 9 . . . . . 92 C H . 28002 1 296 . 1 1 92 92 CYS CA C 13 56.323 . . 9 . . . . . 92 C CA . 28002 1 297 . 1 1 92 92 CYS CB C 13 33.272 . . 9 . . . . . 92 C CB . 28002 1 298 . 1 1 92 92 CYS N N 15 120.980 . . 9 . . . . . 92 C N . 28002 1 299 . 1 1 93 93 GLN H H 1 8.288 . . 9 . . . . . 93 Q H . 28002 1 300 . 1 1 93 93 GLN CA C 13 54.174 . . 9 . . . . . 93 Q CA . 28002 1 301 . 1 1 93 93 GLN CB C 13 29.988 . . 9 . . . . . 93 Q CB . 28002 1 302 . 1 1 93 93 GLN N N 15 115.383 . . 9 . . . . . 93 Q N . 28002 1 303 . 1 1 94 94 ILE H H 1 7.350 . . 9 . . . . . 94 I H . 28002 1 304 . 1 1 94 94 ILE C C 13 47.852 . . 9 . . . . . 94 I C . 28002 1 305 . 1 1 94 94 ILE N N 15 121.091 . . 9 . . . . . 94 I N . 28002 1 306 . 1 1 95 95 CYS H H 1 8.082 . . 9 . . . . . 95 C H . 28002 1 307 . 1 1 95 95 CYS CB C 13 43.155 . . 9 . . . . . 95 C CB . 28002 1 308 . 1 1 95 95 CYS N N 15 123.728 . . 9 . . . . . 95 C N . 28002 1 309 . 1 1 96 96 LEU H H 1 8.981 . . 9 . . . . . 96 L H . 28002 1 310 . 1 1 96 96 LEU CA C 13 52.303 . . 9 . . . . . 96 L CA . 28002 1 311 . 1 1 96 96 LEU CB C 13 42.355 . . 9 . . . . . 96 L CB . 28002 1 312 . 1 1 96 96 LEU N N 15 120.849 . . 9 . . . . . 96 L N . 28002 1 313 . 1 1 97 97 THR H H 1 7.804 . . 9 . . . . . 97 T H . 28002 1 314 . 1 1 97 97 THR CA C 13 59.350 . . 9 . . . . . 97 T CA . 28002 1 315 . 1 1 97 97 THR CB C 13 71.601 . . 9 . . . . . 97 T CB . 28002 1 316 . 1 1 97 97 THR N N 15 113.626 . . 9 . . . . . 97 T N . 28002 1 317 . 1 1 98 98 LYS H H 1 9.163 . . 9 . . . . . 98 K H . 28002 1 318 . 1 1 98 98 LYS CB C 13 31.993 . . 9 . . . . . 98 K CB . 28002 1 319 . 1 1 98 98 LYS N N 15 121.094 . . 9 . . . . . 98 K N . 28002 1 320 . 1 1 99 99 SER CA C 13 60.303 . . 9 . . . . . 99 S CA . 28002 1 321 . 1 1 99 99 SER CB C 13 62.680 . . 9 . . . . . 99 S CB . 28002 1 322 . 1 1 100 100 MET H H 1 7.675 . . 9 . . . . . 100 M H . 28002 1 323 . 1 1 100 100 MET CA C 13 56.750 . . 9 . . . . . 100 M CA . 28002 1 324 . 1 1 100 100 MET CB C 13 32.374 . . 9 . . . . . 100 M CB . 28002 1 325 . 1 1 100 100 MET N N 15 120.217 . . 9 . . . . . 100 M N . 28002 1 326 . 1 1 101 101 ASP H H 1 7.206 . . 9 . . . . . 101 D H . 28002 1 327 . 1 1 101 101 ASP CA C 13 57.008 . . 9 . . . . . 101 D CA . 28002 1 328 . 1 1 101 101 ASP CB C 13 41.125 . . 9 . . . . . 101 D CB . 28002 1 329 . 1 1 101 101 ASP N N 15 117.875 . . 9 . . . . . 101 D N . 28002 1 330 . 1 1 102 102 ASN H H 1 9.975 . . 9 . . . . . 102 N H . 28002 1 331 . 1 1 102 102 ASN CA C 13 55.757 . . 9 . . . . . 102 N CA . 28002 1 332 . 1 1 102 102 ASN CB C 13 37.996 . . 9 . . . . . 102 N CB . 28002 1 333 . 1 1 102 102 ASN N N 15 122.417 . . 9 . . . . . 102 N N . 28002 1 334 . 1 1 103 103 MET H H 1 8.402 . . 9 . . . . . 103 M H . 28002 1 335 . 1 1 103 103 MET CA C 13 56.566 . . 9 . . . . . 103 M CA . 28002 1 336 . 1 1 103 103 MET CB C 13 31.436 . . 9 . . . . . 103 M CB . 28002 1 337 . 1 1 103 103 MET N N 15 118.039 . . 9 . . . . . 103 M N . 28002 1 338 . 1 1 104 104 THR H H 1 8.634 . . 9 . . . . . 104 T H . 28002 1 339 . 1 1 104 104 THR CA C 13 63.934 . . 9 . . . . . 104 T CA . 28002 1 340 . 1 1 104 104 THR CB C 13 70.476 . . 9 . . . . . 104 T CB . 28002 1 341 . 1 1 104 104 THR N N 15 117.013 . . 9 . . . . . 104 T N . 28002 1 342 . 1 1 105 105 VAL H H 1 9.124 . . 9 . . . . . 105 V H . 28002 1 343 . 1 1 105 105 VAL CA C 13 58.341 . . 9 . . . . . 105 V CA . 28002 1 344 . 1 1 105 105 VAL CB C 13 34.325 . . 9 . . . . . 105 V CB . 28002 1 345 . 1 1 105 105 VAL N N 15 122.496 . . 9 . . . . . 105 V N . 28002 1 346 . 1 1 106 106 ARG H H 1 8.403 . . 9 . . . . . 106 R H . 28002 1 347 . 1 1 106 106 ARG CA C 13 54.621 . . 9 . . . . . 106 R CA . 28002 1 348 . 1 1 106 106 ARG CB C 13 33.568 . . 9 . . . . . 106 R CB . 28002 1 349 . 1 1 106 106 ARG N N 15 120.888 . . 9 . . . . . 106 R N . 28002 1 350 . 1 1 107 107 VAL H H 1 8.396 . . 9 . . . . . 107 V H . 28002 1 351 . 1 1 107 107 VAL CA C 13 59.654 . . 9 . . . . . 107 V CA . 28002 1 352 . 1 1 107 107 VAL CB C 13 32.210 . . 9 . . . . . 107 V CB . 28002 1 353 . 1 1 107 107 VAL N N 15 124.384 . . 9 . . . . . 107 V N . 28002 1 354 . 1 1 108 108 PRO CA C 13 62.862 . . 9 . . . . . 108 P CA . 28002 1 355 . 1 1 108 108 PRO CB C 13 32.330 . . 9 . . . . . 108 P CB . 28002 1 356 . 1 1 109 109 GLU H H 1 8.649 . . 9 . . . . . 109 E H . 28002 1 357 . 1 1 109 109 GLU CA C 13 57.262 . . 9 . . . . . 109 E CA . 28002 1 358 . 1 1 109 109 GLU CB C 13 30.794 . . 9 . . . . . 109 E CB . 28002 1 359 . 1 1 109 109 GLU N N 15 120.791 . . 9 . . . . . 109 E N . 28002 1 360 . 1 1 110 110 THR H H 1 8.324 . . 9 . . . . . 110 T H . 28002 1 361 . 1 1 110 110 THR CA C 13 61.136 . . 9 . . . . . 110 T CA . 28002 1 362 . 1 1 110 110 THR CB C 13 70.309 . . 9 . . . . . 110 T CB . 28002 1 363 . 1 1 110 110 THR N N 15 113.644 . . 9 . . . . . 110 T N . 28002 1 364 . 1 1 111 111 VAL H H 1 7.859 . . 9 . . . . . 111 V H . 28002 1 365 . 1 1 111 111 VAL CA C 13 61.885 . . 9 . . . . . 111 V CA . 28002 1 366 . 1 1 111 111 VAL CB C 13 32.987 . . 9 . . . . . 111 V CB . 28002 1 367 . 1 1 111 111 VAL N N 15 120.992 . . 9 . . . . . 111 V N . 28002 1 368 . 1 1 112 112 ALA H H 1 8.170 . . 9 . . . . . 112 A H . 28002 1 369 . 1 1 112 112 ALA CA C 13 52.678 . . 9 . . . . . 112 A CA . 28002 1 370 . 1 1 112 112 ALA CB C 13 19.296 . . 9 . . . . . 112 A CB . 28002 1 371 . 1 1 112 112 ALA N N 15 127.087 . . 9 . . . . . 112 A N . 28002 1 372 . 1 1 113 113 ASP H H 1 8.152 . . 9 . . . . . 113 D H . 28002 1 373 . 1 1 113 113 ASP CA C 13 51.091 . . 9 . . . . . 113 D CA . 28002 1 374 . 1 1 113 113 ASP CB C 13 41.389 . . 9 . . . . . 113 D CB . 28002 1 375 . 1 1 113 113 ASP N N 15 119.705 . . 9 . . . . . 113 D N . 28002 1 376 . 1 1 114 114 ALA H H 1 8.239 . . 9 . . . . . 114 A H . 28002 1 377 . 1 1 114 114 ALA CA C 13 52.932 . . 9 . . . . . 114 A CA . 28002 1 378 . 1 1 114 114 ALA CB C 13 19.074 . . 9 . . . . . 114 A CB . 28002 1 379 . 1 1 114 114 ALA N N 15 125.127 . . 9 . . . . . 114 A N . 28002 1 380 . 1 1 115 115 ARG H H 1 8.290 . . 9 . . . . . 115 R H . 28002 1 381 . 1 1 115 115 ARG CA C 13 43.603 . . 9 . . . . . 115 R CA . 28002 1 382 . 1 1 115 115 ARG CB C 13 30.504 . . 9 . . . . . 115 R CB . 28002 1 383 . 1 1 115 115 ARG N N 15 119.454 . . 9 . . . . . 115 R N . 28002 1 384 . 1 1 116 116 GLN H H 1 9.422 . . 9 . . . . . 116 Q H . 28002 1 385 . 1 1 116 116 GLN N N 15 128.199 . . 9 . . . . . 116 Q N . 28002 1 386 . 1 1 117 117 SER H H 1 7.965 . . 9 . . . . . 117 S H . 28002 1 387 . 1 1 117 117 SER CA C 13 60.172 . . 9 . . . . . 117 S CA . 28002 1 388 . 1 1 117 117 SER CB C 13 63.717 . . 9 . . . . . 117 S CB . 28002 1 389 . 1 1 117 117 SER N N 15 123.295 . . 9 . . . . . 117 S N . 28002 1 390 . 1 1 118 118 ILE H H 1 8.094 . . 9 . . . . . 118 I H . 28002 1 391 . 1 1 118 118 ILE CA C 13 61.317 . . 9 . . . . . 118 I CA . 28002 1 392 . 1 1 118 118 ILE CB C 13 39.050 . . 9 . . . . . 118 I CB . 28002 1 393 . 1 1 118 118 ILE N N 15 121.961 . . 9 . . . . . 118 I N . 28002 1 394 . 1 1 119 119 ASP H H 1 8.367 . . 9 . . . . . 119 D H . 28002 1 395 . 1 1 119 119 ASP CA C 13 54.325 . . 9 . . . . . 119 D CA . 28002 1 396 . 1 1 119 119 ASP CB C 13 41.248 . . 9 . . . . . 119 D CB . 28002 1 397 . 1 1 119 119 ASP N N 15 124.277 . . 9 . . . . . 119 D N . 28002 1 398 . 1 1 120 120 VAL H H 1 8.019 . . 9 . . . . . 120 V H . 28002 1 399 . 1 1 120 120 VAL CA C 13 57.581 . . 9 . . . . . 120 V CA . 28002 1 400 . 1 1 120 120 VAL CB C 13 32.609 . . 9 . . . . . 120 V CB . 28002 1 401 . 1 1 120 120 VAL N N 15 120.253 . . 9 . . . . . 120 V N . 28002 1 402 . 1 1 121 121 GLY H H 1 8.425 . . 9 . . . . . 121 G H . 28002 1 403 . 1 1 121 121 GLY CA C 13 45.391 . . 9 . . . . . 121 G CA . 28002 1 404 . 1 1 121 121 GLY N N 15 116.244 . . 9 . . . . . 121 G N . 28002 1 405 . 1 1 123 123 THR CA C 13 61.777 . . 9 . . . . . 123 T CA . 28002 1 406 . 1 1 123 123 THR CB C 13 69.966 . . 9 . . . . . 123 T CB . 28002 1 407 . 1 1 124 124 SER H H 1 7.966 . . 9 . . . . . 124 S H . 28002 1 408 . 1 1 124 124 SER CA C 13 60.044 . . 9 . . . . . 124 S CA . 28002 1 409 . 1 1 124 124 SER CB C 13 64.837 . . 9 . . . . . 124 S CB . 28002 1 410 . 1 1 124 124 SER N N 15 123.358 . . 9 . . . . . 124 S N . 28002 1 stop_ save_