data_51439 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51439 _Entry.Title ; 1H, 13C,15N assignment of human CISD3 mitochondrial protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-13 _Entry.Accession_date 2022-05-13 _Entry.Last_release_date 2022-05-13 _Entry.Original_release_date 2022-05-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 'Assignment of human CISD3' _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 Jose Silva . M. . 0000-0001-6255-3960 51439 2 Deborah Grifagni . . . 0000-0001-5402-6781 51439 3 Francesca Cantini . . . 0000-0003-0526-6732 51439 4 Mario Piccioli . . . 0000-0001-9882-9754 51439 5 Lucia Banci . . . 0000-0003-0562-5774 51439 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . CERM . 51439 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51439 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 166 51439 '15N chemical shifts' 60 51439 '1H chemical shifts' 59 51439 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 . . 2022-12-12 . original BMRB . 51439 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRBig bmrbig82 'FID data' 51439 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51439 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36502664 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Relaxation-based NMR assignment: Spotlights on ligand binding sites in human CISD3 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Inorg. Biochem.' _Citation.Journal_name_full 'Journal of inorganic biochemistry' _Citation.Journal_volume 239 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-3344 _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 112089 _Citation.Page_last 112089 _Citation.Year 2022 _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 Deborah Grifagni D. . . . 51439 1 2 Jose Silva J. M. . . 51439 1 3 Francesca Cantini F. . . . 51439 1 4 Mario Piccioli M. . . . 51439 1 5 Lucia Banci L. . . . 51439 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51439 _Assembly.ID 1 _Assembly.Name CISD3 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 4 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass 350 _Assembly.Enzyme_commission_number . _Assembly.Details 'Two Fe2-S2 clusters; in reduced 2[Fe2S2]+ form.' _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 CISD3 1 $entity_1 . . yes native no no . . . 51439 1 2 'Fe2-S2, 1' 2 $entity_FES . . no native no no . . . 51439 1 3 'Fe2-S2, 2' 2 $entity_FES . . no native no no . . . 51439 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 CYS 26 26 SG . 2 . 2 FES 1 1 FE1 . . . 60 CYS SG . . . . FES FE1 51439 1 2 covalent single . 1 . 1 CYS 28 28 SG . 2 . 2 FES 1 1 FE1 . . . 62 CYS SG . . . . FES FE1 51439 1 3 covalent single . 1 . 1 CYS 37 37 SG . 2 . 2 FES 1 1 FE2 . . . 71 CYS SG . . . . FES FE2 51439 1 4 'metal coordination' single . 1 . 1 HIS 41 41 NE1 . 2 . 2 FES 1 1 FE2 . . . 75 HIS NE1 . . . . FES FE2 51439 1 5 covalent single . 1 . 1 CYS 64 64 SG . 3 . 2 FES 1 1 FE1 . . . 98 CYS SG . . . . FES FE1 51439 1 6 covalent single . 1 . 1 CYS 66 66 SG . 3 . 2 FES 1 1 FE1 . . . 100 CYS SG . . . . FES FE1 51439 1 7 covalent single . 1 . 1 CYS 75 75 SG . 3 . 2 FES 1 1 FE2 . . . 109 CYS SG . . . . FES FE2 51439 1 8 'metal coordination' single . 1 . 1 HIS 79 79 NE1 . 3 . 2 FES 1 1 FE2 . . . 113 HIS NE1 . . . . FES FE2 51439 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51439 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MGARSVVALKTPIKVELVAG KTYRWCVCGRSKKQPFCDGS HFFQRTGLSPLKFKAQETRM VALCTCKATQRPPYCDGTHR SERVQKAEVGSPL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Methionine 35' _Entity.Polymer_author_seq_details 'Construct of CISD3' _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 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10360.14 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes EMBL P0C7P0 . CISD3_HUMAN . . . . . . . . . . . . . . 51439 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 35 MET . 51439 1 2 36 GLY . 51439 1 3 37 ALA . 51439 1 4 38 ARG . 51439 1 5 39 SER . 51439 1 6 40 VAL . 51439 1 7 41 VAL . 51439 1 8 42 ALA . 51439 1 9 43 LEU . 51439 1 10 44 LYS . 51439 1 11 45 THR . 51439 1 12 46 PRO . 51439 1 13 47 ILE . 51439 1 14 48 LYS . 51439 1 15 49 VAL . 51439 1 16 50 GLU . 51439 1 17 51 LEU . 51439 1 18 52 VAL . 51439 1 19 53 ALA . 51439 1 20 54 GLY . 51439 1 21 55 LYS . 51439 1 22 56 THR . 51439 1 23 57 TYR . 51439 1 24 58 ARG . 51439 1 25 59 TRP . 51439 1 26 60 CYS . 51439 1 27 61 VAL . 51439 1 28 62 CYS . 51439 1 29 63 GLY . 51439 1 30 64 ARG . 51439 1 31 65 SER . 51439 1 32 66 LYS . 51439 1 33 67 LYS . 51439 1 34 68 GLN . 51439 1 35 69 PRO . 51439 1 36 70 PHE . 51439 1 37 71 CYS . 51439 1 38 72 ASP . 51439 1 39 73 GLY . 51439 1 40 74 SER . 51439 1 41 75 HIS . 51439 1 42 76 PHE . 51439 1 43 77 PHE . 51439 1 44 78 GLN . 51439 1 45 79 ARG . 51439 1 46 80 THR . 51439 1 47 81 GLY . 51439 1 48 82 LEU . 51439 1 49 83 SER . 51439 1 50 84 PRO . 51439 1 51 85 LEU . 51439 1 52 86 LYS . 51439 1 53 87 PHE . 51439 1 54 88 LYS . 51439 1 55 89 ALA . 51439 1 56 90 GLN . 51439 1 57 91 GLU . 51439 1 58 92 THR . 51439 1 59 93 ARG . 51439 1 60 94 MET . 51439 1 61 95 VAL . 51439 1 62 96 ALA . 51439 1 63 97 LEU . 51439 1 64 98 CYS . 51439 1 65 99 THR . 51439 1 66 100 CYS . 51439 1 67 101 LYS . 51439 1 68 102 ALA . 51439 1 69 103 THR . 51439 1 70 104 GLN . 51439 1 71 105 ARG . 51439 1 72 106 PRO . 51439 1 73 107 PRO . 51439 1 74 108 TYR . 51439 1 75 109 CYS . 51439 1 76 110 ASP . 51439 1 77 111 GLY . 51439 1 78 112 THR . 51439 1 79 113 HIS . 51439 1 80 114 ARG . 51439 1 81 115 SER . 51439 1 82 116 GLU . 51439 1 83 117 ARG . 51439 1 84 118 VAL . 51439 1 85 119 GLN . 51439 1 86 120 LYS . 51439 1 87 121 ALA . 51439 1 88 122 GLU . 51439 1 89 123 VAL . 51439 1 90 124 GLY . 51439 1 91 125 SER . 51439 1 92 126 PRO . 51439 1 93 127 LEU . 51439 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 . MET 1 1 51439 1 . GLY 2 2 51439 1 . ALA 3 3 51439 1 . ARG 4 4 51439 1 . SER 5 5 51439 1 . VAL 6 6 51439 1 . VAL 7 7 51439 1 . ALA 8 8 51439 1 . LEU 9 9 51439 1 . LYS 10 10 51439 1 . THR 11 11 51439 1 . PRO 12 12 51439 1 . ILE 13 13 51439 1 . LYS 14 14 51439 1 . VAL 15 15 51439 1 . GLU 16 16 51439 1 . LEU 17 17 51439 1 . VAL 18 18 51439 1 . ALA 19 19 51439 1 . GLY 20 20 51439 1 . LYS 21 21 51439 1 . THR 22 22 51439 1 . TYR 23 23 51439 1 . ARG 24 24 51439 1 . TRP 25 25 51439 1 . CYS 26 26 51439 1 . VAL 27 27 51439 1 . CYS 28 28 51439 1 . GLY 29 29 51439 1 . ARG 30 30 51439 1 . SER 31 31 51439 1 . LYS 32 32 51439 1 . LYS 33 33 51439 1 . GLN 34 34 51439 1 . PRO 35 35 51439 1 . PHE 36 36 51439 1 . CYS 37 37 51439 1 . ASP 38 38 51439 1 . GLY 39 39 51439 1 . SER 40 40 51439 1 . HIS 41 41 51439 1 . PHE 42 42 51439 1 . PHE 43 43 51439 1 . GLN 44 44 51439 1 . ARG 45 45 51439 1 . THR 46 46 51439 1 . GLY 47 47 51439 1 . LEU 48 48 51439 1 . SER 49 49 51439 1 . PRO 50 50 51439 1 . LEU 51 51 51439 1 . LYS 52 52 51439 1 . PHE 53 53 51439 1 . LYS 54 54 51439 1 . ALA 55 55 51439 1 . GLN 56 56 51439 1 . GLU 57 57 51439 1 . THR 58 58 51439 1 . ARG 59 59 51439 1 . MET 60 60 51439 1 . VAL 61 61 51439 1 . ALA 62 62 51439 1 . LEU 63 63 51439 1 . CYS 64 64 51439 1 . THR 65 65 51439 1 . CYS 66 66 51439 1 . LYS 67 67 51439 1 . ALA 68 68 51439 1 . THR 69 69 51439 1 . GLN 70 70 51439 1 . ARG 71 71 51439 1 . PRO 72 72 51439 1 . PRO 73 73 51439 1 . TYR 74 74 51439 1 . CYS 75 75 51439 1 . ASP 76 76 51439 1 . GLY 77 77 51439 1 . THR 78 78 51439 1 . HIS 79 79 51439 1 . ARG 80 80 51439 1 . SER 81 81 51439 1 . GLU 82 82 51439 1 . ARG 83 83 51439 1 . VAL 84 84 51439 1 . GLN 85 85 51439 1 . LYS 86 86 51439 1 . ALA 87 87 51439 1 . GLU 88 88 51439 1 . VAL 89 89 51439 1 . GLY 90 90 51439 1 . SER 91 91 51439 1 . PRO 92 92 51439 1 . LEU 93 93 51439 1 stop_ save_ save_entity_FES _Entity.Sf_category entity _Entity.Sf_framecode entity_FES _Entity.Entry_ID 51439 _Entity.ID 2 _Entity.BMRB_code FES _Entity.Name entity_FES _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 2 _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 51439 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 51439 2 FES 'Three letter code' 51439 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 51439 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51439 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51439 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51439 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . plasmid . . PET28a(+) . . . 51439 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 51439 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 51439 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 51439 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 51439 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 51439 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 51439 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51439 FES [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 51439 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 51439 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 51439 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 N N . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 51439 FES FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 N N . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 51439 FES S1 S1 S1 S1 . S . . N 0 . . . 1 N N . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 51439 FES S2 S2 S2 S2 . S . . N 0 . . . 1 N N . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 51439 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 N N 1 . 51439 FES 2 . SING FE1 S2 N N 2 . 51439 FES 3 . SING FE2 S1 N N 3 . 51439 FES 4 . SING FE2 S2 N N 4 . 51439 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51439 _Sample.ID 1 _Sample.Name CISD3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Buffered protein solution 50 mM sodium phosphate pH 7.0' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CISD3 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 51439 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51439 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 51439 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Protein buffer' _Sample_condition_list.Details '50 mM sodium phosphate pH 7.0' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 51439 1 pH 7.0 . pH 51439 1 pressure 1 . atm 51439 1 temperature 298 . K 51439 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51439 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51439 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51439 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51439 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51439 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 700b' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51439 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 500' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51439 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51439 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51439 1 3 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51439 1 4 '3D CBCACONH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51439 1 5 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51439 1 6 '2D 1H-13C HSQC ANTIPHASE' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51439 1 7 '2D 1H-15N HSQC ANTIPHASE INVERSION RECOVERY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51439 1 8 '2D 13C-detected CACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51439 1 9 '2D 13C-detected CON' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51439 1 10 '2D 13C-detected CON PARAMAGNETIC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51439 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51439 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CISD3_12_mayNEW _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 dioxane 'methyl protons' . . . . ppm 0.00 external indirect 1.0 . . . . . 51439 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 51439 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51439 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51439 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CISD3_12mayNEW _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 51439 1 2 '3D HNCO' . . . 51439 1 3 '3D HNCACO' . . . 51439 1 4 '3D CBCACONH' . . . 51439 1 5 '2D 1H-15N HSQC' . . . 51439 1 6 '2D 1H-13C HSQC ANTIPHASE' . . . 51439 1 7 '2D 1H-15N HSQC ANTIPHASE INVERSION RECOVERY' . . . 51439 1 8 '2D 13C-detected CACO' . . . 51439 1 9 '2D 13C-detected CON' . . . 51439 1 10 '2D 13C-detected CON PARAMAGNETIC' . . . 51439 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51439 1 2 $software_2 . . 51439 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET C C 13 176.45 0.300 . . . . . . . 35 MET C . 51439 1 2 . 1 . 1 1 1 MET CA C 13 56.22 0.300 . . . . . . . 35 MET CA . 51439 1 3 . 1 . 1 1 1 MET CB C 13 30.25 0.300 . . . . . . . 35 MET CB . 51439 1 4 . 1 . 1 2 2 GLY H H 1 7.30 0.020 . . . . . . . 36 GLY H . 51439 1 5 . 1 . 1 2 2 GLY C C 13 170.50 0.300 . . . . . . . 36 GLY C . 51439 1 6 . 1 . 1 2 2 GLY CA C 13 43.51 0.300 . . . . . . . 36 GLY CA . 51439 1 7 . 1 . 1 2 2 GLY N N 15 107.20 0.300 . . . . . . . 36 GLY N . 51439 1 8 . 1 . 1 3 3 ALA H H 1 8.56 0.020 . . . . . . . 37 ALA H . 51439 1 9 . 1 . 1 3 3 ALA C C 13 177.42 0.300 . . . . . . . 37 ALA C . 51439 1 10 . 1 . 1 3 3 ALA CA C 13 52.23 0.300 . . . . . . . 37 ALA CA . 51439 1 11 . 1 . 1 3 3 ALA CB C 13 19.00 0.300 . . . . . . . 37 ALA CB . 51439 1 12 . 1 . 1 3 3 ALA N N 15 124.85 0.300 . . . . . . . 37 ALA N . 51439 1 13 . 1 . 1 4 4 ARG H H 1 8.35 0.020 . . . . . . . 38 ARG H . 51439 1 14 . 1 . 1 4 4 ARG C C 13 176.01 0.300 . . . . . . . 38 ARG C . 51439 1 15 . 1 . 1 4 4 ARG CA C 13 56.19 0.300 . . . . . . . 38 ARG CA . 51439 1 16 . 1 . 1 4 4 ARG CB C 13 32.90 0.300 . . . . . . . 38 ARG CB . 51439 1 17 . 1 . 1 4 4 ARG N N 15 121.71 0.300 . . . . . . . 38 ARG N . 51439 1 18 . 1 . 1 5 5 SER H H 1 8.28 0.020 . . . . . . . 39 SER H . 51439 1 19 . 1 . 1 5 5 SER C C 13 172.65 0.300 . . . . . . . 39 SER C . 51439 1 20 . 1 . 1 5 5 SER CA C 13 56.09 0.300 . . . . . . . 39 SER CA . 51439 1 21 . 1 . 1 5 5 SER N N 15 126.42 0.300 . . . . . . . 39 SER N . 51439 1 22 . 1 . 1 6 6 VAL C C 13 176.18 0.300 . . . . . . . 40 VAL C . 51439 1 23 . 1 . 1 6 6 VAL CA C 13 62.49 0.300 . . . . . . . 40 VAL CA . 51439 1 24 . 1 . 1 7 7 VAL H H 1 8.06 0.020 . . . . . . . 41 VAL H . 51439 1 25 . 1 . 1 7 7 VAL C C 13 175.93 0.300 . . . . . . . 41 VAL C . 51439 1 26 . 1 . 1 7 7 VAL CA C 13 62.23 0.300 . . . . . . . 41 VAL CA . 51439 1 27 . 1 . 1 7 7 VAL CB C 13 35.54 0.300 . . . . . . . 41 VAL CB . 51439 1 28 . 1 . 1 7 7 VAL N N 15 122.50 0.300 . . . . . . . 41 VAL N . 51439 1 29 . 1 . 1 8 8 ALA H H 1 8.27 0.020 . . . . . . . 42 ALA H . 51439 1 30 . 1 . 1 8 8 ALA C C 13 177.07 0.300 . . . . . . . 42 ALA C . 51439 1 31 . 1 . 1 8 8 ALA CA C 13 52.27 0.300 . . . . . . . 42 ALA CA . 51439 1 32 . 1 . 1 8 8 ALA N N 15 126.80 0.300 . . . . . . . 42 ALA N . 51439 1 33 . 1 . 1 9 9 LEU C C 13 178.26 0.300 . . . . . . . 43 LEU C . 51439 1 34 . 1 . 1 9 9 LEU CA C 13 58.05 0.300 . . . . . . . 43 LEU CA . 51439 1 35 . 1 . 1 10 10 LYS H H 1 7.05 0.020 . . . . . . . 44 LYS H . 51439 1 36 . 1 . 1 10 10 LYS C C 13 177.17 0.300 . . . . . . . 44 LYS C . 51439 1 37 . 1 . 1 10 10 LYS CA C 13 55.29 0.300 . . . . . . . 44 LYS CA . 51439 1 38 . 1 . 1 10 10 LYS CB C 13 32.06 0.300 . . . . . . . 44 LYS CB . 51439 1 39 . 1 . 1 10 10 LYS N N 15 122.14 0.300 . . . . . . . 44 LYS N . 51439 1 40 . 1 . 1 11 11 THR H H 1 8.72 0.020 . . . . . . . 45 THR H . 51439 1 41 . 1 . 1 11 11 THR C C 13 177.15 0.300 . . . . . . . 45 THR C . 51439 1 42 . 1 . 1 11 11 THR CA C 13 59.97 0.300 . . . . . . . 45 THR CA . 51439 1 43 . 1 . 1 11 11 THR N N 15 120.19 0.300 . . . . . . . 45 THR N . 51439 1 44 . 1 . 1 13 13 ILE C C 13 175.03 0.300 . . . . . . . 47 ILE C . 51439 1 45 . 1 . 1 13 13 ILE CA C 13 60.04 0.300 . . . . . . . 47 ILE CA . 51439 1 46 . 1 . 1 14 14 LYS H H 1 8.57 0.020 . . . . . . . 48 LYS H . 51439 1 47 . 1 . 1 14 14 LYS C C 13 175.45 0.300 . . . . . . . 48 LYS C . 51439 1 48 . 1 . 1 14 14 LYS CA C 13 55.56 0.300 . . . . . . . 48 LYS CA . 51439 1 49 . 1 . 1 14 14 LYS CB C 13 32.12 0.300 . . . . . . . 48 LYS CB . 51439 1 50 . 1 . 1 14 14 LYS N N 15 129.57 0.300 . . . . . . . 48 LYS N . 51439 1 51 . 1 . 1 15 15 VAL H H 1 8.57 0.020 . . . . . . . 49 VAL H . 51439 1 52 . 1 . 1 15 15 VAL C C 13 173.64 0.300 . . . . . . . 49 VAL C . 51439 1 53 . 1 . 1 15 15 VAL CA C 13 58.98 0.300 . . . . . . . 49 VAL CA . 51439 1 54 . 1 . 1 15 15 VAL CB C 13 34.97 0.300 . . . . . . . 49 VAL CB . 51439 1 55 . 1 . 1 15 15 VAL N N 15 121.29 0.300 . . . . . . . 49 VAL N . 51439 1 56 . 1 . 1 16 16 GLU H H 1 8.53 0.020 . . . . . . . 50 GLU H . 51439 1 57 . 1 . 1 16 16 GLU C C 13 175.23 0.300 . . . . . . . 50 GLU C . 51439 1 58 . 1 . 1 16 16 GLU CA C 13 56.08 0.300 . . . . . . . 50 GLU CA . 51439 1 59 . 1 . 1 16 16 GLU CB C 13 29.74 0.300 . . . . . . . 50 GLU CB . 51439 1 60 . 1 . 1 16 16 GLU N N 15 125.09 0.300 . . . . . . . 50 GLU N . 51439 1 61 . 1 . 1 17 17 LEU H H 1 8.31 0.020 . . . . . . . 51 LEU H . 51439 1 62 . 1 . 1 17 17 LEU C C 13 175.38 0.300 . . . . . . . 51 LEU C . 51439 1 63 . 1 . 1 17 17 LEU CA C 13 53.11 0.300 . . . . . . . 51 LEU CA . 51439 1 64 . 1 . 1 17 17 LEU N N 15 128.15 0.300 . . . . . . . 51 LEU N . 51439 1 65 . 1 . 1 18 18 VAL H H 1 8.09 0.020 . . . . . . . 52 VAL H . 51439 1 66 . 1 . 1 18 18 VAL C C 13 175.06 0.300 . . . . . . . 52 VAL C . 51439 1 67 . 1 . 1 18 18 VAL CA C 13 61.16 0.300 . . . . . . . 52 VAL CA . 51439 1 68 . 1 . 1 18 18 VAL CB C 13 33.39 0.300 . . . . . . . 52 VAL CB . 51439 1 69 . 1 . 1 18 18 VAL N N 15 121.83 0.300 . . . . . . . 52 VAL N . 51439 1 70 . 1 . 1 19 19 ALA H H 1 8.50 0.020 . . . . . . . 53 ALA H . 51439 1 71 . 1 . 1 19 19 ALA C C 13 178.35 0.300 . . . . . . . 53 ALA C . 51439 1 72 . 1 . 1 19 19 ALA CA C 13 53.34 0.300 . . . . . . . 53 ALA CA . 51439 1 73 . 1 . 1 19 19 ALA CB C 13 17.78 0.300 . . . . . . . 53 ALA CB . 51439 1 74 . 1 . 1 19 19 ALA N N 15 128.99 0.300 . . . . . . . 53 ALA N . 51439 1 75 . 1 . 1 20 20 GLY H H 1 8.68 0.020 . . . . . . . 54 GLY H . 51439 1 76 . 1 . 1 20 20 GLY C C 13 173.89 0.300 . . . . . . . 54 GLY C . 51439 1 77 . 1 . 1 20 20 GLY CA C 13 45.04 0.300 . . . . . . . 54 GLY CA . 51439 1 78 . 1 . 1 20 20 GLY N N 15 111.05 0.300 . . . . . . . 54 GLY N . 51439 1 79 . 1 . 1 21 21 LYS H H 1 8.03 0.020 . . . . . . . 55 LYS H . 51439 1 80 . 1 . 1 21 21 LYS C C 13 174.47 0.300 . . . . . . . 55 LYS C . 51439 1 81 . 1 . 1 21 21 LYS CA C 13 55.83 0.300 . . . . . . . 55 LYS CA . 51439 1 82 . 1 . 1 21 21 LYS CB C 13 32.06 0.300 . . . . . . . 55 LYS CB . 51439 1 83 . 1 . 1 21 21 LYS N N 15 123.62 0.300 . . . . . . . 55 LYS N . 51439 1 84 . 1 . 1 22 22 THR H H 1 7.77 0.020 . . . . . . . 56 THR H . 51439 1 85 . 1 . 1 22 22 THR C C 13 173.05 0.300 . . . . . . . 56 THR C . 51439 1 86 . 1 . 1 22 22 THR CA C 13 61.91 0.300 . . . . . . . 56 THR CA . 51439 1 87 . 1 . 1 22 22 THR CB C 13 69.46 0.300 . . . . . . . 56 THR CB . 51439 1 88 . 1 . 1 22 22 THR N N 15 117.97 0.300 . . . . . . . 56 THR N . 51439 1 89 . 1 . 1 23 23 TYR H H 1 8.67 0.020 . . . . . . . 57 TYR H . 51439 1 90 . 1 . 1 23 23 TYR C C 13 173.57 0.300 . . . . . . . 57 TYR C . 51439 1 91 . 1 . 1 23 23 TYR CA C 13 56.32 0.300 . . . . . . . 57 TYR CA . 51439 1 92 . 1 . 1 23 23 TYR CB C 13 42.69 0.300 . . . . . . . 57 TYR CB . 51439 1 93 . 1 . 1 23 23 TYR N N 15 126.17 0.300 . . . . . . . 57 TYR N . 51439 1 94 . 1 . 1 24 24 ARG H H 1 8.50 0.020 . . . . . . . 58 ARG H . 51439 1 95 . 1 . 1 24 24 ARG C C 13 175.13 0.300 . . . . . . . 58 ARG C . 51439 1 96 . 1 . 1 24 24 ARG CA C 13 53.75 0.300 . . . . . . . 58 ARG CA . 51439 1 97 . 1 . 1 24 24 ARG N N 15 119.70 0.300 . . . . . . . 58 ARG N . 51439 1 98 . 1 . 1 25 25 TRP H H 1 9.50 0.020 . . . . . . . 59 TRP H . 51439 1 99 . 1 . 1 25 25 TRP C C 13 177.40 0.300 . . . . . . . 59 TRP C . 51439 1 100 . 1 . 1 25 25 TRP CA C 13 57.34 0.300 . . . . . . . 59 TRP CA . 51439 1 101 . 1 . 1 25 25 TRP N N 15 128.34 0.300 . . . . . . . 59 TRP N . 51439 1 102 . 1 . 1 31 31 SER C C 13 170.00 0.300 . . . . . . . 65 SER C . 51439 1 103 . 1 . 1 32 32 LYS H H 1 7.88 0.020 . . . . . . . 66 LYS H . 51439 1 104 . 1 . 1 32 32 LYS C C 13 174.52 0.300 . . . . . . . 66 LYS C . 51439 1 105 . 1 . 1 32 32 LYS CA C 13 54.93 0.300 . . . . . . . 66 LYS CA . 51439 1 106 . 1 . 1 32 32 LYS N N 15 127.05 0.300 . . . . . . . 66 LYS N . 51439 1 107 . 1 . 1 33 33 LYS H H 1 7.43 0.020 . . . . . . . 67 LYS H . 51439 1 108 . 1 . 1 33 33 LYS C C 13 177.66 0.300 . . . . . . . 67 LYS C . 51439 1 109 . 1 . 1 33 33 LYS CA C 13 56.09 0.300 . . . . . . . 67 LYS CA . 51439 1 110 . 1 . 1 33 33 LYS N N 15 117.14 0.300 . . . . . . . 67 LYS N . 51439 1 111 . 1 . 1 34 34 GLN H H 1 7.42 0.020 . . . . . . . 68 GLN H . 51439 1 112 . 1 . 1 34 34 GLN HE21 H 1 7.64 0.020 . . . . . . . 68 GLN HE21 . 51439 1 113 . 1 . 1 34 34 GLN C C 13 174.18 0.300 . . . . . . . 68 GLN C . 51439 1 114 . 1 . 1 34 34 GLN CA C 13 54.40 0.300 . . . . . . . 68 GLN CA . 51439 1 115 . 1 . 1 34 34 GLN CD C 13 177.71 0.300 . . . . . . . 68 GLN CD . 51439 1 116 . 1 . 1 34 34 GLN N N 15 120.99 0.300 . . . . . . . 68 GLN N . 51439 1 117 . 1 . 1 34 34 GLN NE2 N 15 117.66 0.300 . . . . . . . 68 GLN NE2 . 51439 1 118 . 1 . 1 35 35 PRO C C 13 175.72 0.300 . . . . . . . 69 PRO C . 51439 1 119 . 1 . 1 35 35 PRO CA C 13 62.21 0.300 . . . . . . . 69 PRO CA . 51439 1 120 . 1 . 1 35 35 PRO CB C 13 32.32 0.300 . . . . . . . 69 PRO CB . 51439 1 121 . 1 . 1 35 35 PRO N N 15 135.62 0.300 . . . . . . . 69 PRO N . 51439 1 122 . 1 . 1 36 36 PHE H H 1 8.07 0.020 . . . . . . . 70 PHE H . 51439 1 123 . 1 . 1 36 36 PHE CA C 13 62.24 0.300 . . . . . . . 70 PHE CA . 51439 1 124 . 1 . 1 36 36 PHE N N 15 124.65 0.300 . . . . . . . 70 PHE N . 51439 1 125 . 1 . 1 44 44 GLN HE21 H 1 7.64 0.020 . . . . . . . 78 GLN HE21 . 51439 1 126 . 1 . 1 44 44 GLN CD C 13 176.79 0.300 . . . . . . . 78 GLN CD . 51439 1 127 . 1 . 1 44 44 GLN NE2 N 15 113.53 0.300 . . . . . . . 78 GLN NE2 . 51439 1 128 . 1 . 1 45 45 ARG C C 13 177.70 0.300 . . . . . . . 79 ARG C . 51439 1 129 . 1 . 1 45 45 ARG CA C 13 58.94 0.300 . . . . . . . 79 ARG CA . 51439 1 130 . 1 . 1 46 46 THR H H 1 7.04 0.020 . . . . . . . 80 THR H . 51439 1 131 . 1 . 1 46 46 THR C C 13 176.42 0.300 . . . . . . . 80 THR C . 51439 1 132 . 1 . 1 46 46 THR CA C 13 64.29 0.300 . . . . . . . 80 THR CA . 51439 1 133 . 1 . 1 46 46 THR N N 15 117.68 0.300 . . . . . . . 80 THR N . 51439 1 134 . 1 . 1 47 47 GLY H H 1 8.61 0.020 . . . . . . . 81 GLY H . 51439 1 135 . 1 . 1 47 47 GLY C C 13 173.37 0.300 . . . . . . . 81 GLY C . 51439 1 136 . 1 . 1 47 47 GLY CA C 13 45.34 0.300 . . . . . . . 81 GLY CA . 51439 1 137 . 1 . 1 47 47 GLY N N 15 110.58 0.300 . . . . . . . 81 GLY N . 51439 1 138 . 1 . 1 49 49 SER C C 13 170.97 0.300 . . . . . . . 83 SER C . 51439 1 139 . 1 . 1 49 49 SER CA C 13 52.78 0.300 . . . . . . . 83 SER CA . 51439 1 140 . 1 . 1 51 51 LEU C C 13 175.60 0.300 . . . . . . . 85 LEU C . 51439 1 141 . 1 . 1 51 51 LEU CA C 13 53.84 0.300 . . . . . . . 85 LEU CA . 51439 1 142 . 1 . 1 52 52 LYS H H 1 8.89 0.020 . . . . . . . 86 LYS H . 51439 1 143 . 1 . 1 52 52 LYS C C 13 175.77 0.300 . . . . . . . 86 LYS C . 51439 1 144 . 1 . 1 52 52 LYS CA C 13 55.53 0.300 . . . . . . . 86 LYS CA . 51439 1 145 . 1 . 1 52 52 LYS CB C 13 32.64 0.300 . . . . . . . 86 LYS CB . 51439 1 146 . 1 . 1 52 52 LYS N N 15 131.48 0.300 . . . . . . . 86 LYS N . 51439 1 147 . 1 . 1 53 53 PHE H H 1 9.19 0.020 . . . . . . . 87 PHE H . 51439 1 148 . 1 . 1 53 53 PHE C C 13 170.82 0.300 . . . . . . . 87 PHE C . 51439 1 149 . 1 . 1 53 53 PHE CA C 13 55.60 0.300 . . . . . . . 87 PHE CA . 51439 1 150 . 1 . 1 53 53 PHE CB C 13 41.14 0.300 . . . . . . . 87 PHE CB . 51439 1 151 . 1 . 1 53 53 PHE N N 15 124.95 0.300 . . . . . . . 87 PHE N . 51439 1 152 . 1 . 1 54 54 LYS H H 1 8.57 0.020 . . . . . . . 88 LYS H . 51439 1 153 . 1 . 1 54 54 LYS C C 13 176.76 0.300 . . . . . . . 88 LYS C . 51439 1 154 . 1 . 1 54 54 LYS CA C 13 53.84 0.300 . . . . . . . 88 LYS CA . 51439 1 155 . 1 . 1 54 54 LYS CB C 13 34.25 0.300 . . . . . . . 88 LYS CB . 51439 1 156 . 1 . 1 54 54 LYS N N 15 123.18 0.300 . . . . . . . 88 LYS N . 51439 1 157 . 1 . 1 55 55 ALA H H 1 8.67 0.020 . . . . . . . 89 ALA H . 51439 1 158 . 1 . 1 55 55 ALA C C 13 178.46 0.300 . . . . . . . 89 ALA C . 51439 1 159 . 1 . 1 55 55 ALA CA C 13 52.15 0.300 . . . . . . . 89 ALA CA . 51439 1 160 . 1 . 1 55 55 ALA CB C 13 19.63 0.300 . . . . . . . 89 ALA CB . 51439 1 161 . 1 . 1 55 55 ALA N N 15 130.08 0.300 . . . . . . . 89 ALA N . 51439 1 162 . 1 . 1 56 56 GLN H H 1 9.26 0.020 . . . . . . . 90 GLN H . 51439 1 163 . 1 . 1 56 56 GLN HE21 H 1 6.78 0.020 . . . . . . . 90 GLN HE21 . 51439 1 164 . 1 . 1 56 56 GLN HE22 H 1 7.44 0.020 . . . . . . . 90 GLN HE22 . 51439 1 165 . 1 . 1 56 56 GLN C C 13 175.11 0.300 . . . . . . . 90 GLN C . 51439 1 166 . 1 . 1 56 56 GLN CA C 13 56.29 0.300 . . . . . . . 90 GLN CA . 51439 1 167 . 1 . 1 56 56 GLN CB C 13 29.66 0.300 . . . . . . . 90 GLN CB . 51439 1 168 . 1 . 1 56 56 GLN CD C 13 177.61 0.300 . . . . . . . 90 GLN CD . 51439 1 169 . 1 . 1 56 56 GLN N N 15 123.60 0.300 . . . . . . . 90 GLN N . 51439 1 170 . 1 . 1 56 56 GLN NE2 N 15 113.39 0.300 . . . . . . . 90 GLN NE2 . 51439 1 171 . 1 . 1 57 57 GLU H H 1 7.47 0.020 . . . . . . . 91 GLU H . 51439 1 172 . 1 . 1 57 57 GLU C C 13 173.86 0.300 . . . . . . . 91 GLU C . 51439 1 173 . 1 . 1 57 57 GLU CA C 13 54.34 0.300 . . . . . . . 91 GLU CA . 51439 1 174 . 1 . 1 57 57 GLU CB C 13 33.48 0.300 . . . . . . . 91 GLU CB . 51439 1 175 . 1 . 1 57 57 GLU N N 15 116.60 0.300 . . . . . . . 91 GLU N . 51439 1 176 . 1 . 1 58 58 THR H H 1 8.85 0.020 . . . . . . . 92 THR H . 51439 1 177 . 1 . 1 58 58 THR C C 13 174.27 0.300 . . . . . . . 92 THR C . 51439 1 178 . 1 . 1 58 58 THR CA C 13 60.85 0.300 . . . . . . . 92 THR CA . 51439 1 179 . 1 . 1 58 58 THR CB C 13 68.75 0.300 . . . . . . . 92 THR CB . 51439 1 180 . 1 . 1 58 58 THR N N 15 123.46 0.300 . . . . . . . 92 THR N . 51439 1 181 . 1 . 1 59 59 ARG H H 1 8.27 0.020 . . . . . . . 93 ARG H . 51439 1 182 . 1 . 1 59 59 ARG C C 13 173.54 0.300 . . . . . . . 93 ARG C . 51439 1 183 . 1 . 1 59 59 ARG CA C 13 55.13 0.300 . . . . . . . 93 ARG CA . 51439 1 184 . 1 . 1 59 59 ARG CB C 13 31.98 0.300 . . . . . . . 93 ARG CB . 51439 1 185 . 1 . 1 59 59 ARG N N 15 126.50 0.300 . . . . . . . 93 ARG N . 51439 1 186 . 1 . 1 60 60 MET H H 1 8.41 0.020 . . . . . . . 94 MET H . 51439 1 187 . 1 . 1 60 60 MET C C 13 175.91 0.300 . . . . . . . 94 MET C . 51439 1 188 . 1 . 1 60 60 MET CA C 13 54.47 0.300 . . . . . . . 94 MET CA . 51439 1 189 . 1 . 1 60 60 MET CB C 13 31.98 0.300 . . . . . . . 94 MET CB . 51439 1 190 . 1 . 1 60 60 MET N N 15 122.42 0.300 . . . . . . . 94 MET N . 51439 1 191 . 1 . 1 61 61 VAL H H 1 8.89 0.020 . . . . . . . 95 VAL H . 51439 1 192 . 1 . 1 61 61 VAL C C 13 172.88 0.300 . . . . . . . 95 VAL C . 51439 1 193 . 1 . 1 61 61 VAL CA C 13 59.67 0.300 . . . . . . . 95 VAL CA . 51439 1 194 . 1 . 1 61 61 VAL CB C 13 32.81 0.300 . . . . . . . 95 VAL CB . 51439 1 195 . 1 . 1 61 61 VAL N N 15 124.71 0.300 . . . . . . . 95 VAL N . 51439 1 196 . 1 . 1 62 62 ALA H H 1 8.27 0.020 . . . . . . . 96 ALA H . 51439 1 197 . 1 . 1 62 62 ALA C C 13 175.74 0.300 . . . . . . . 96 ALA C . 51439 1 198 . 1 . 1 62 62 ALA CA C 13 50.55 0.300 . . . . . . . 96 ALA CA . 51439 1 199 . 1 . 1 62 62 ALA N N 15 126.62 0.300 . . . . . . . 96 ALA N . 51439 1 200 . 1 . 1 63 63 LEU H H 1 8.51 0.020 . . . . . . . 97 LEU H . 51439 1 201 . 1 . 1 63 63 LEU C C 13 178.41 0.300 . . . . . . . 97 LEU C . 51439 1 202 . 1 . 1 63 63 LEU CA C 13 56.19 0.300 . . . . . . . 97 LEU CA . 51439 1 203 . 1 . 1 63 63 LEU N N 15 127.68 0.300 . . . . . . . 97 LEU N . 51439 1 204 . 1 . 1 70 70 GLN HE21 H 1 7.50 0.020 . . . . . . . 104 GLN HE21 . 51439 1 205 . 1 . 1 70 70 GLN HE22 H 1 6.86 0.020 . . . . . . . 104 GLN HE22 . 51439 1 206 . 1 . 1 70 70 GLN C C 13 175.60 0.300 . . . . . . . 104 GLN C . 51439 1 207 . 1 . 1 70 70 GLN CA C 13 55.65 0.300 . . . . . . . 104 GLN CA . 51439 1 208 . 1 . 1 70 70 GLN CD C 13 177.81 0.300 . . . . . . . 104 GLN CD . 51439 1 209 . 1 . 1 70 70 GLN NE2 N 15 113.56 0.300 . . . . . . . 104 GLN NE2 . 51439 1 210 . 1 . 1 71 71 ARG H H 1 7.97 0.020 . . . . . . . 105 ARG H . 51439 1 211 . 1 . 1 71 71 ARG C C 13 174.50 0.300 . . . . . . . 105 ARG C . 51439 1 212 . 1 . 1 71 71 ARG CA C 13 54.99 0.300 . . . . . . . 105 ARG CA . 51439 1 213 . 1 . 1 71 71 ARG N N 15 117.48 0.300 . . . . . . . 105 ARG N . 51439 1 214 . 1 . 1 72 72 PRO C C 13 176.02 0.300 . . . . . . . 106 PRO C . 51439 1 215 . 1 . 1 72 72 PRO CA C 13 62.23 0.300 . . . . . . . 106 PRO CA . 51439 1 216 . 1 . 1 72 72 PRO N N 15 133.84 0.300 . . . . . . . 106 PRO N . 51439 1 217 . 1 . 1 73 73 PRO C C 13 176.23 0.300 . . . . . . . 107 PRO C . 51439 1 218 . 1 . 1 73 73 PRO CA C 13 62.51 0.300 . . . . . . . 107 PRO CA . 51439 1 219 . 1 . 1 73 73 PRO CB C 13 30.67 0.300 . . . . . . . 107 PRO CB . 51439 1 220 . 1 . 1 73 73 PRO N N 15 134.04 0.300 . . . . . . . 107 PRO N . 51439 1 221 . 1 . 1 74 74 TYR H H 1 8.28 0.020 . . . . . . . 108 TYR H . 51439 1 222 . 1 . 1 74 74 TYR C C 13 182.74 0.300 . . . . . . . 108 TYR C . 51439 1 223 . 1 . 1 74 74 TYR CA C 13 56.92 0.300 . . . . . . . 108 TYR CA . 51439 1 224 . 1 . 1 74 74 TYR N N 15 128.85 0.300 . . . . . . . 108 TYR N . 51439 1 225 . 1 . 1 80 80 ARG C C 13 177.22 0.300 . . . . . . . 114 ARG C . 51439 1 226 . 1 . 1 80 80 ARG CA C 13 57.13 0.300 . . . . . . . 114 ARG CA . 51439 1 227 . 1 . 1 81 81 SER H H 1 7.83 0.020 . . . . . . . 115 SER H . 51439 1 228 . 1 . 1 81 81 SER C C 13 174.04 0.300 . . . . . . . 115 SER C . 51439 1 229 . 1 . 1 81 81 SER CA C 13 58.12 0.300 . . . . . . . 115 SER CA . 51439 1 230 . 1 . 1 81 81 SER CB C 13 64.61 0.300 . . . . . . . 115 SER CB . 51439 1 231 . 1 . 1 81 81 SER N N 15 112.70 0.300 . . . . . . . 115 SER N . 51439 1 232 . 1 . 1 82 82 GLU H H 1 8.78 0.020 . . . . . . . 116 GLU H . 51439 1 233 . 1 . 1 82 82 GLU C C 13 177.76 0.300 . . . . . . . 116 GLU C . 51439 1 234 . 1 . 1 82 82 GLU CA C 13 59.75 0.300 . . . . . . . 116 GLU CA . 51439 1 235 . 1 . 1 82 82 GLU CB C 13 29.38 0.300 . . . . . . . 116 GLU CB . 51439 1 236 . 1 . 1 82 82 GLU N N 15 124.77 0.300 . . . . . . . 116 GLU N . 51439 1 237 . 1 . 1 83 83 ARG H H 1 8.13 0.020 . . . . . . . 117 ARG H . 51439 1 238 . 1 . 1 83 83 ARG C C 13 176.80 0.300 . . . . . . . 117 ARG C . 51439 1 239 . 1 . 1 83 83 ARG CA C 13 58.93 0.300 . . . . . . . 117 ARG CA . 51439 1 240 . 1 . 1 83 83 ARG N N 15 116.50 0.300 . . . . . . . 117 ARG N . 51439 1 241 . 1 . 1 84 84 VAL C C 13 178.21 0.300 . . . . . . . 118 VAL C . 51439 1 242 . 1 . 1 84 84 VAL CA C 13 67.62 0.300 . . . . . . . 118 VAL CA . 51439 1 243 . 1 . 1 85 85 GLN H H 1 8.46 0.020 . . . . . . . 119 GLN H . 51439 1 244 . 1 . 1 85 85 GLN HE21 H 1 7.43 0.020 . . . . . . . 119 GLN HE21 . 51439 1 245 . 1 . 1 85 85 GLN HE22 H 1 6.78 0.020 . . . . . . . 119 GLN HE22 . 51439 1 246 . 1 . 1 85 85 GLN C C 13 178.90 0.300 . . . . . . . 119 GLN C . 51439 1 247 . 1 . 1 85 85 GLN CA C 13 59.25 0.300 . . . . . . . 119 GLN CA . 51439 1 248 . 1 . 1 85 85 GLN CB C 13 28.31 0.300 . . . . . . . 119 GLN CB . 51439 1 249 . 1 . 1 85 85 GLN CD C 13 178.44 0.300 . . . . . . . 119 GLN CD . 51439 1 250 . 1 . 1 85 85 GLN N N 15 119.01 0.300 . . . . . . . 119 GLN N . 51439 1 251 . 1 . 1 85 85 GLN NE2 N 15 114.79 0.300 . . . . . . . 119 GLN NE2 . 51439 1 252 . 1 . 1 86 86 LYS H H 1 8.03 0.020 . . . . . . . 120 LYS H . 51439 1 253 . 1 . 1 86 86 LYS C C 13 176.36 0.300 . . . . . . . 120 LYS C . 51439 1 254 . 1 . 1 86 86 LYS CA C 13 56.55 0.300 . . . . . . . 120 LYS CA . 51439 1 255 . 1 . 1 86 86 LYS CB C 13 32.10 0.300 . . . . . . . 120 LYS CB . 51439 1 256 . 1 . 1 86 86 LYS N N 15 116.50 0.300 . . . . . . . 120 LYS N . 51439 1 257 . 1 . 1 87 87 ALA H H 1 7.20 0.020 . . . . . . . 121 ALA H . 51439 1 258 . 1 . 1 87 87 ALA C C 13 176.73 0.300 . . . . . . . 121 ALA C . 51439 1 259 . 1 . 1 87 87 ALA CA C 13 51.86 0.300 . . . . . . . 121 ALA CA . 51439 1 260 . 1 . 1 87 87 ALA CB C 13 19.36 0.300 . . . . . . . 121 ALA CB . 51439 1 261 . 1 . 1 87 87 ALA N N 15 124.76 0.300 . . . . . . . 121 ALA N . 51439 1 262 . 1 . 1 88 88 GLU H H 1 8.23 0.020 . . . . . . . 122 GLU H . 51439 1 263 . 1 . 1 88 88 GLU C C 13 177.07 0.300 . . . . . . . 122 GLU C . 51439 1 264 . 1 . 1 88 88 GLU CA C 13 54.81 0.300 . . . . . . . 122 GLU CA . 51439 1 265 . 1 . 1 88 88 GLU CB C 13 30.47 0.300 . . . . . . . 122 GLU CB . 51439 1 266 . 1 . 1 88 88 GLU N N 15 121.31 0.300 . . . . . . . 122 GLU N . 51439 1 267 . 1 . 1 89 89 VAL H H 1 8.58 0.020 . . . . . . . 123 VAL H . 51439 1 268 . 1 . 1 89 89 VAL C C 13 177.82 0.300 . . . . . . . 123 VAL C . 51439 1 269 . 1 . 1 89 89 VAL CA C 13 64.72 0.300 . . . . . . . 123 VAL CA . 51439 1 270 . 1 . 1 89 89 VAL N N 15 125.04 0.300 . . . . . . . 123 VAL N . 51439 1 271 . 1 . 1 90 90 GLY H H 1 9.46 0.020 . . . . . . . 124 GLY H . 51439 1 272 . 1 . 1 90 90 GLY C C 13 173.44 0.300 . . . . . . . 124 GLY C . 51439 1 273 . 1 . 1 90 90 GLY CA C 13 44.81 0.300 . . . . . . . 124 GLY CA . 51439 1 274 . 1 . 1 90 90 GLY N N 15 116.03 0.300 . . . . . . . 124 GLY N . 51439 1 275 . 1 . 1 91 91 SER H H 1 8.01 0.020 . . . . . . . 125 SER H . 51439 1 276 . 1 . 1 91 91 SER C C 13 171.05 0.300 . . . . . . . 125 SER C . 51439 1 277 . 1 . 1 91 91 SER CA C 13 56.52 0.300 . . . . . . . 125 SER CA . 51439 1 278 . 1 . 1 91 91 SER N N 15 118.02 0.300 . . . . . . . 125 SER N . 51439 1 279 . 1 . 1 92 92 PRO C C 13 175.86 0.300 . . . . . . . 126 PRO C . 51439 1 280 . 1 . 1 92 92 PRO CA C 13 63.33 0.300 . . . . . . . 126 PRO CA . 51439 1 281 . 1 . 1 92 92 PRO CB C 13 31.67 0.300 . . . . . . . 126 PRO CB . 51439 1 282 . 1 . 1 92 92 PRO N N 15 135.66 0.300 . . . . . . . 126 PRO N . 51439 1 283 . 1 . 1 93 93 LEU H H 1 7.80 0.020 . . . . . . . 127 LEU H . 51439 1 284 . 1 . 1 93 93 LEU CA C 13 56.88 0.300 . . . . . . . 127 LEU CA . 51439 1 285 . 1 . 1 93 93 LEU N N 15 128.93 0.300 . . . . . . . 127 LEU N . 51439 1 stop_ save_