data_50682 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50682 _Entry.Title ; 1H, 13C, 15N oxidized mitoNEET assignment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-22 _Entry.Accession_date 2020-12-22 _Entry.Last_release_date 2020-12-22 _Entry.Original_release_date 2020-12-22 _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 'Backbone assignment for the oxidized form of mitoNEET' _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 Angelo Gallo . . . 0000-0001-9778-4822 50682 2 Francesca Camponeschi . . . 0000-0002-4122-4508 50682 3 Mario Piccioli . . . 0000-0001-9882-9754 50682 4 Lucia Banci . . . 0000-0003-0562-5774 50682 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50682 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 37 50682 '1H chemical shifts' 37 50682 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 . . 2022-02-10 . original BMRB . 50682 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50681 'reduced mitoNEET assignment' 50682 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50682 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.5194/mr-2-203-2021 _Citation.Full_citation . _Citation.Title ; The long-standing relationship between paramagnetic NMR and iron-sulfur proteins: the mitoNEET example. An old method for new stories or the other way around? ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Magn. Reson.' _Citation.Journal_name_full . _Citation.Journal_volume 2 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 203 _Citation.Page_last 221 _Citation.Year 2021 _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 Francesca Camponeschi . . . . 50682 1 2 Angelo Gallo . . . . 50682 1 3 Mario Piccioli . . . . 50682 1 4 Lucia Banci . . . . 50682 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR spectroscopy' 50682 1 'Structural biology' 50682 1 'iron sulfur cluster' 50682 1 'paramagnetic NMR' 50682 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50682 _Assembly.ID 1 _Assembly.Name '[Fe2-S2] mitoNEET oxidized' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'CYS 72, CYS 74, CYS 83, HIS 87 are coordinating the 2FE-2S cluster.' _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 mitoNEET 1 $entity_1 . . yes native no no . . . 50682 1 2 FES 2 $entity_FES . . no native no no . . . 50682 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'May be involved in Fe-S cluster shuttling and/or in redox reactions.' 50682 1 'Plays a key role in regulating maximal capacity for electron transport and oxidative phosphorylation (By similarity).' 50682 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50682 _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 ; GIDPFMKRFYVKDHRNKAMI NLHIQKDNPKIVHAFDMEDL GDKAVYCRCWRSKKFPFCDG AHTKHNEETGDNVGPLIIKK KET ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'GIDPFM are residual of cloning site and cleavage site.' _Entity.Polymer_author_seq_details 'The first residue is K and the original sequence numbering for this residue is number 32.' _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 83 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q9NZ45 . 'CDGSH iron-sulfur domain-containing protein 1' . . . . . . . . . . . . . . 50682 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'May be involved in Fe-S cluster shuttling and/or in redox reactions.' 50682 1 'Plays a key role in regulating maximal capacity for electron transport and oxidative phosphorylation (By similarity).' 50682 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 . GLY . 50682 1 2 . ILE . 50682 1 3 . ASP . 50682 1 4 . PRO . 50682 1 5 . PHE . 50682 1 6 . MET . 50682 1 7 . LYS . 50682 1 8 . ARG . 50682 1 9 . PHE . 50682 1 10 . TYR . 50682 1 11 . VAL . 50682 1 12 . LYS . 50682 1 13 . ASP . 50682 1 14 . HIS . 50682 1 15 . ARG . 50682 1 16 . ASN . 50682 1 17 . LYS . 50682 1 18 . ALA . 50682 1 19 . MET . 50682 1 20 . ILE . 50682 1 21 . ASN . 50682 1 22 . LEU . 50682 1 23 . HIS . 50682 1 24 . ILE . 50682 1 25 . GLN . 50682 1 26 . LYS . 50682 1 27 . ASP . 50682 1 28 . ASN . 50682 1 29 . PRO . 50682 1 30 . LYS . 50682 1 31 . ILE . 50682 1 32 . VAL . 50682 1 33 . HIS . 50682 1 34 . ALA . 50682 1 35 . PHE . 50682 1 36 . ASP . 50682 1 37 . MET . 50682 1 38 . GLU . 50682 1 39 . ASP . 50682 1 40 . LEU . 50682 1 41 . GLY . 50682 1 42 . ASP . 50682 1 43 . LYS . 50682 1 44 . ALA . 50682 1 45 . VAL . 50682 1 46 . TYR . 50682 1 47 . CYS . 50682 1 48 . ARG . 50682 1 49 . CYS . 50682 1 50 . TRP . 50682 1 51 . ARG . 50682 1 52 . SER . 50682 1 53 . LYS . 50682 1 54 . LYS . 50682 1 55 . PHE . 50682 1 56 . PRO . 50682 1 57 . PHE . 50682 1 58 . CYS . 50682 1 59 . ASP . 50682 1 60 . GLY . 50682 1 61 . ALA . 50682 1 62 . HIS . 50682 1 63 . THR . 50682 1 64 . LYS . 50682 1 65 . HIS . 50682 1 66 . ASN . 50682 1 67 . GLU . 50682 1 68 . GLU . 50682 1 69 . THR . 50682 1 70 . GLY . 50682 1 71 . ASP . 50682 1 72 . ASN . 50682 1 73 . VAL . 50682 1 74 . GLY . 50682 1 75 . PRO . 50682 1 76 . LEU . 50682 1 77 . ILE . 50682 1 78 . ILE . 50682 1 79 . LYS . 50682 1 80 . LYS . 50682 1 81 . LYS . 50682 1 82 . GLU . 50682 1 83 . THR . 50682 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50682 1 . ILE 2 2 50682 1 . ASP 3 3 50682 1 . PRO 4 4 50682 1 . PHE 5 5 50682 1 . MET 6 6 50682 1 . LYS 7 7 50682 1 . ARG 8 8 50682 1 . PHE 9 9 50682 1 . TYR 10 10 50682 1 . VAL 11 11 50682 1 . LYS 12 12 50682 1 . ASP 13 13 50682 1 . HIS 14 14 50682 1 . ARG 15 15 50682 1 . ASN 16 16 50682 1 . LYS 17 17 50682 1 . ALA 18 18 50682 1 . MET 19 19 50682 1 . ILE 20 20 50682 1 . ASN 21 21 50682 1 . LEU 22 22 50682 1 . HIS 23 23 50682 1 . ILE 24 24 50682 1 . GLN 25 25 50682 1 . LYS 26 26 50682 1 . ASP 27 27 50682 1 . ASN 28 28 50682 1 . PRO 29 29 50682 1 . LYS 30 30 50682 1 . ILE 31 31 50682 1 . VAL 32 32 50682 1 . HIS 33 33 50682 1 . ALA 34 34 50682 1 . PHE 35 35 50682 1 . ASP 36 36 50682 1 . MET 37 37 50682 1 . GLU 38 38 50682 1 . ASP 39 39 50682 1 . LEU 40 40 50682 1 . GLY 41 41 50682 1 . ASP 42 42 50682 1 . LYS 43 43 50682 1 . ALA 44 44 50682 1 . VAL 45 45 50682 1 . TYR 46 46 50682 1 . CYS 47 47 50682 1 . ARG 48 48 50682 1 . CYS 49 49 50682 1 . TRP 50 50 50682 1 . ARG 51 51 50682 1 . SER 52 52 50682 1 . LYS 53 53 50682 1 . LYS 54 54 50682 1 . PHE 55 55 50682 1 . PRO 56 56 50682 1 . PHE 57 57 50682 1 . CYS 58 58 50682 1 . ASP 59 59 50682 1 . GLY 60 60 50682 1 . ALA 61 61 50682 1 . HIS 62 62 50682 1 . THR 63 63 50682 1 . LYS 64 64 50682 1 . HIS 65 65 50682 1 . ASN 66 66 50682 1 . GLU 67 67 50682 1 . GLU 68 68 50682 1 . THR 69 69 50682 1 . GLY 70 70 50682 1 . ASP 71 71 50682 1 . ASN 72 72 50682 1 . VAL 73 73 50682 1 . GLY 74 74 50682 1 . PRO 75 75 50682 1 . LEU 76 76 50682 1 . ILE 77 77 50682 1 . ILE 78 78 50682 1 . LYS 79 79 50682 1 . LYS 80 80 50682 1 . LYS 81 81 50682 1 . GLU 82 82 50682 1 . THR 83 83 50682 1 stop_ save_ save_entity_FES _Entity.Sf_category entity _Entity.Sf_framecode entity_FES _Entity.Entry_ID 50682 _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 yes _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 50682 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 50682 2 FES 'Three letter code' 50682 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 50682 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 50682 _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 . . . . . . . . . . . . . 50682 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 50682 _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 'Rosetta 2(DE3)' . . plasmid . . pET151-D/TOPO . . . 50682 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 50682 _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 yes _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 50682 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 50682 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 50682 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 50682 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 50682 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50682 FES [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 50682 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 50682 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 50682 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 . 50682 FES FE2 FE2 FE2 FE2 . FE . . N 0 . . . 0 N N . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 50682 FES S1 S1 S1 S1 . S . . N 0 . . . 1 N N . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 50682 FES S2 S2 S2 S2 . S . . N 0 . . . 1 N N . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 50682 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 . 50682 FES 2 . SING FE1 S2 N N 2 . 50682 FES 3 . SING FE2 S1 N N 3 . 50682 FES 4 . SING FE2 S2 N N 4 . 50682 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50682 _Sample.ID 1 _Sample.Name 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'mitoNEET oxidized' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50682 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 50682 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50682 1 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50682 1 5 K4Fe(CN)6 'natural abundance' . . . . . . 10 . . mM . . . . 50682 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 50682 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 50682 1 pH 7.0 . pH 50682 1 pressure 1 . atm 50682 1 temperature 298 . K 50682 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50682 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50682 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50682 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50682 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50682 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version 1.9.2a4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50682 3 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 50682 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name av500 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50682 _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 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50682 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50682 1 3 '3D CBCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50682 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 50682 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50682 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50682 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50682 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 50682 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'oxidized mitoNEET' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50682 1 2 '3D CBCA(CO)NH' . . . 50682 1 3 '3D CBCANH' . . . 50682 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 50682 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 20 20 ILE H H 1 9.386 0.020 . 1 . . . . . 20 ILE H . 50682 1 2 . 1 . 1 20 20 ILE N N 15 121.468 0.3 . 1 . . . . . 20 ILE N . 50682 1 3 . 1 . 1 21 21 ASN H H 1 7.925 0.020 . 1 . . . . . 21 ASN H . 50682 1 4 . 1 . 1 21 21 ASN N N 15 117.007 0.3 . 1 . . . . . 21 ASN N . 50682 1 5 . 1 . 1 22 22 LEU H H 1 7.870 0.020 . 1 . . . . . 22 LEU H . 50682 1 6 . 1 . 1 22 22 LEU N N 15 122.554 0.3 . 1 . . . . . 22 LEU N . 50682 1 7 . 1 . 1 23 23 HIS H H 1 8.051 0.020 . 1 . . . . . 23 HIS H . 50682 1 8 . 1 . 1 23 23 HIS N N 15 113.396 0.3 . 1 . . . . . 23 HIS N . 50682 1 9 . 1 . 1 24 24 ILE H H 1 9.237 0.020 . 1 . . . . . 24 ILE H . 50682 1 10 . 1 . 1 24 24 ILE N N 15 125.074 0.3 . 1 . . . . . 24 ILE N . 50682 1 11 . 1 . 1 25 25 GLN H H 1 9.102 0.020 . 1 . . . . . 25 GLN H . 50682 1 12 . 1 . 1 25 25 GLN N N 15 125.819 0.3 . 1 . . . . . 25 GLN N . 50682 1 13 . 1 . 1 26 26 LYS H H 1 8.556 0.020 . 1 . . . . . 26 LYS H . 50682 1 14 . 1 . 1 26 26 LYS N N 15 116.290 0.3 . 1 . . . . . 26 LYS N . 50682 1 15 . 1 . 1 27 27 ASP H H 1 8.705 0.020 . 1 . . . . . 27 ASP H . 50682 1 16 . 1 . 1 27 27 ASP N N 15 116.650 0.3 . 1 . . . . . 27 ASP N . 50682 1 17 . 1 . 1 28 28 ASN H H 1 7.795 0.020 . 1 . . . . . 28 ASN H . 50682 1 18 . 1 . 1 28 28 ASN N N 15 121.021 0.3 . 1 . . . . . 28 ASN N . 50682 1 19 . 1 . 1 30 30 LYS H H 1 7.674 0.020 . 1 . . . . . 30 LYS H . 50682 1 20 . 1 . 1 30 30 LYS N N 15 118.347 0.3 . 1 . . . . . 30 LYS N . 50682 1 21 . 1 . 1 31 31 ILE H H 1 8.346 0.020 . 1 . . . . . 31 ILE H . 50682 1 22 . 1 . 1 31 31 ILE N N 15 129.760 0.3 . 1 . . . . . 31 ILE N . 50682 1 23 . 1 . 1 32 32 VAL H H 1 7.530 0.020 . 1 . . . . . 32 VAL H . 50682 1 24 . 1 . 1 32 32 VAL N N 15 127.061 0.3 . 1 . . . . . 32 VAL N . 50682 1 25 . 1 . 1 34 34 ALA H H 1 7.889 0.020 . 1 . . . . . 34 ALA H . 50682 1 26 . 1 . 1 34 34 ALA N N 15 122.466 0.3 . 1 . . . . . 34 ALA N . 50682 1 27 . 1 . 1 35 35 PHE H H 1 8.838 0.020 . 1 . . . . . 35 PHE H . 50682 1 28 . 1 . 1 35 35 PHE N N 15 120.060 0.3 . 1 . . . . . 35 PHE N . 50682 1 29 . 1 . 1 36 36 ASP H H 1 8.766 0.020 . 1 . . . . . 36 ASP H . 50682 1 30 . 1 . 1 36 36 ASP N N 15 121.808 0.3 . 1 . . . . . 36 ASP N . 50682 1 31 . 1 . 1 37 37 MET H H 1 9.267 0.020 . 1 . . . . . 37 MET H . 50682 1 32 . 1 . 1 37 37 MET N N 15 123.886 0.3 . 1 . . . . . 37 MET N . 50682 1 33 . 1 . 1 38 38 GLU H H 1 10.171 0.020 . 1 . . . . . 38 GLU H . 50682 1 34 . 1 . 1 38 38 GLU N N 15 118.973 0.3 . 1 . . . . . 38 GLU N . 50682 1 35 . 1 . 1 39 39 ASP H H 1 7.819 0.020 . 1 . . . . . 39 ASP H . 50682 1 36 . 1 . 1 39 39 ASP N N 15 116.324 0.3 . 1 . . . . . 39 ASP N . 50682 1 37 . 1 . 1 40 40 LEU H H 1 7.341 0.020 . 1 . . . . . 40 LEU H . 50682 1 38 . 1 . 1 40 40 LEU N N 15 120.606 0.3 . 1 . . . . . 40 LEU N . 50682 1 39 . 1 . 1 41 41 GLY H H 1 7.833 0.020 . 1 . . . . . 41 GLY H . 50682 1 40 . 1 . 1 41 41 GLY N N 15 107.166 0.3 . 1 . . . . . 41 GLY N . 50682 1 41 . 1 . 1 42 42 ASP H H 1 8.332 0.020 . 1 . . . . . 42 ASP H . 50682 1 42 . 1 . 1 42 42 ASP N N 15 118.714 0.3 . 1 . . . . . 42 ASP N . 50682 1 43 . 1 . 1 43 43 LYS H H 1 7.315 0.020 . 1 . . . . . 43 LYS H . 50682 1 44 . 1 . 1 43 43 LYS N N 15 116.413 0.3 . 1 . . . . . 43 LYS N . 50682 1 45 . 1 . 1 44 44 ALA H H 1 8.956 0.020 . 1 . . . . . 44 ALA H . 50682 1 46 . 1 . 1 44 44 ALA N N 15 129.977 0.3 . 1 . . . . . 44 ALA N . 50682 1 47 . 1 . 1 67 67 GLU H H 1 7.801 0.020 . 1 . . . . . 67 GLU H . 50682 1 48 . 1 . 1 67 67 GLU N N 15 120.422 0.3 . 1 . . . . . 67 GLU N . 50682 1 49 . 1 . 1 68 68 GLU H H 1 8.107 0.020 . 1 . . . . . 68 GLU H . 50682 1 50 . 1 . 1 68 68 GLU N N 15 116.553 0.3 . 1 . . . . . 68 GLU N . 50682 1 51 . 1 . 1 69 69 THR H H 1 7.612 0.020 . 1 . . . . . 69 THR H . 50682 1 52 . 1 . 1 69 69 THR N N 15 104.743 0.3 . 1 . . . . . 69 THR N . 50682 1 53 . 1 . 1 70 70 GLY H H 1 7.786 0.020 . 1 . . . . . 70 GLY H . 50682 1 54 . 1 . 1 70 70 GLY N N 15 110.759 0.3 . 1 . . . . . 70 GLY N . 50682 1 55 . 1 . 1 71 71 ASP H H 1 7.151 0.020 . 1 . . . . . 71 ASP H . 50682 1 56 . 1 . 1 71 71 ASP N N 15 120.548 0.3 . 1 . . . . . 71 ASP N . 50682 1 57 . 1 . 1 72 72 ASN H H 1 9.059 0.020 . 1 . . . . . 72 ASN H . 50682 1 58 . 1 . 1 72 72 ASN N N 15 118.569 0.3 . 1 . . . . . 72 ASN N . 50682 1 59 . 1 . 1 73 73 VAL H H 1 7.509 0.020 . 1 . . . . . 73 VAL H . 50682 1 60 . 1 . 1 73 73 VAL N N 15 112.967 0.3 . 1 . . . . . 73 VAL N . 50682 1 61 . 1 . 1 77 77 ILE H H 1 9.399 0.020 . 1 . . . . . 77 ILE H . 50682 1 62 . 1 . 1 77 77 ILE N N 15 127.985 0.3 . 1 . . . . . 77 ILE N . 50682 1 63 . 1 . 1 78 78 ILE H H 1 8.623 0.020 . 1 . . . . . 78 ILE H . 50682 1 64 . 1 . 1 78 78 ILE N N 15 127.382 0.3 . 1 . . . . . 78 ILE N . 50682 1 65 . 1 . 1 79 79 LYS H H 1 8.772 0.020 . 1 . . . . . 79 LYS H . 50682 1 66 . 1 . 1 79 79 LYS N N 15 123.402 0.3 . 1 . . . . . 79 LYS N . 50682 1 67 . 1 . 1 80 80 LYS H H 1 7.696 0.020 . 1 . . . . . 80 LYS H . 50682 1 68 . 1 . 1 80 80 LYS N N 15 120.364 0.3 . 1 . . . . . 80 LYS N . 50682 1 69 . 1 . 1 81 81 LYS H H 1 9.701 0.020 . 1 . . . . . 81 LYS H . 50682 1 70 . 1 . 1 81 81 LYS N N 15 126.658 0.3 . 1 . . . . . 81 LYS N . 50682 1 71 . 1 . 1 82 82 GLU H H 1 8.595 0.020 . 1 . . . . . 82 GLU H . 50682 1 72 . 1 . 1 82 82 GLU N N 15 122.953 0.3 . 1 . . . . . 82 GLU N . 50682 1 73 . 1 . 1 83 83 THR H H 1 8.238 0.020 . 1 . . . . . 83 THR H . 50682 1 74 . 1 . 1 83 83 THR N N 15 118.334 0.3 . 1 . . . . . 83 THR N . 50682 1 stop_ save_