data_52574 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52574 _Entry.Title ; D43m3 holo-form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-31 _Entry.Accession_date 2024-07-31 _Entry.Last_release_date 2024-07-31 _Entry.Original_release_date 2024-07-31 _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 . _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 Yun-Tzai Lee . . . . 52574 2 Jason Stagno . . . . 52574 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 52574 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 58 52574 '1H chemical shifts' 40 52574 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 . . 2026-02-23 . original BMRB . 52574 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52575 'D43m3 apo-form' 52574 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52574 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40071935 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural investigation of an RNA device that regulates PD-1 expression in mammalian cells ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 53 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 gkaf156 _Citation.Page_last gkaf156 _Citation.Year 2025 _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 Jason Stagno J. R. . . 52574 1 2 Justin Deme J. C. . . 52574 1 3 Vibha Dwivedi V. . . . 52574 1 4 Yun-Tzai Lee Y. T. . . 52574 1 5 'Hyun Kyung' Lee H. K. . . 52574 1 6 Ping Yu P. . . . 52574 1 7 Szu-Yun Chen S. Y. . . 52574 1 8 Lixin Fan L. . . . 52574 1 9 Maximilia Degenhardt . . . . 52574 1 10 Raj Chari R. . . . 52574 1 11 Howard Young H. A. . . 52574 1 12 Susan Lea S. M. . . 52574 1 13 Yun-Xing Wang Y. X. . . 52574 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52574 _Assembly.ID 1 _Assembly.Name 'D43m3 holo-state' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 34926 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 D43m3 1 $entity_1 . . yes native no no . . . 52574 1 2 TETRACYCLINE 2 $entity_TAC . . no native no no . . . 52574 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52574 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCAGGUACAUCCAGCUGAUG AGUCCCAAAUAGGACAAAAA GGGAGAGGUGAAGAAUACGA CCACCUAGGCUCGAAAGAGC CUAAAACAUACCUUUCCUGG AUUCCUGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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_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 8 G . 52574 1 2 9 C . 52574 1 3 10 A . 52574 1 4 11 G . 52574 1 5 12 G . 52574 1 6 13 U . 52574 1 7 14 A . 52574 1 8 15 C . 52574 1 9 16 A . 52574 1 10 17 U . 52574 1 11 18 C . 52574 1 12 19 C . 52574 1 13 20 A . 52574 1 14 21 G . 52574 1 15 22 C . 52574 1 16 23 U . 52574 1 17 24 G . 52574 1 18 25 A . 52574 1 19 26 U . 52574 1 20 27 G . 52574 1 21 28 A . 52574 1 22 29 G . 52574 1 23 30 U . 52574 1 24 31 C . 52574 1 25 32 C . 52574 1 26 33 C . 52574 1 27 34 A . 52574 1 28 35 A . 52574 1 29 36 A . 52574 1 30 37 U . 52574 1 31 38 A . 52574 1 32 39 G . 52574 1 33 40 G . 52574 1 34 41 A . 52574 1 35 42 C . 52574 1 36 43 A . 52574 1 37 44 A . 52574 1 38 45 A . 52574 1 39 46 A . 52574 1 40 47 A . 52574 1 41 48 G . 52574 1 42 49 G . 52574 1 43 50 G . 52574 1 44 51 A . 52574 1 45 52 G . 52574 1 46 53 A . 52574 1 47 54 G . 52574 1 48 55 G . 52574 1 49 56 U . 52574 1 50 57 G . 52574 1 51 58 A . 52574 1 52 59 A . 52574 1 53 60 G . 52574 1 54 61 A . 52574 1 55 62 A . 52574 1 56 63 U . 52574 1 57 64 A . 52574 1 58 65 C . 52574 1 59 66 G . 52574 1 60 67 A . 52574 1 61 68 C . 52574 1 62 69 C . 52574 1 63 70 A . 52574 1 64 71 C . 52574 1 65 72 C . 52574 1 66 73 U . 52574 1 67 74 A . 52574 1 68 75 G . 52574 1 69 76 G . 52574 1 70 77 C . 52574 1 71 78 U . 52574 1 72 79 C . 52574 1 73 80 G . 52574 1 74 81 A . 52574 1 75 82 A . 52574 1 76 83 A . 52574 1 77 84 G . 52574 1 78 85 A . 52574 1 79 86 G . 52574 1 80 87 C . 52574 1 81 88 C . 52574 1 82 89 U . 52574 1 83 90 A . 52574 1 84 91 A . 52574 1 85 92 A . 52574 1 86 93 A . 52574 1 87 94 C . 52574 1 88 95 A . 52574 1 89 96 U . 52574 1 90 97 A . 52574 1 91 98 C . 52574 1 92 99 C . 52574 1 93 100 U . 52574 1 94 101 U . 52574 1 95 102 U . 52574 1 96 103 C . 52574 1 97 104 C . 52574 1 98 105 U . 52574 1 99 106 G . 52574 1 100 107 G . 52574 1 101 108 A . 52574 1 102 109 U . 52574 1 103 110 U . 52574 1 104 111 C . 52574 1 105 112 C . 52574 1 106 113 U . 52574 1 107 114 G . 52574 1 108 115 C . 52574 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 . G 1 1 52574 1 . C 2 2 52574 1 . A 3 3 52574 1 . G 4 4 52574 1 . G 5 5 52574 1 . U 6 6 52574 1 . A 7 7 52574 1 . C 8 8 52574 1 . A 9 9 52574 1 . U 10 10 52574 1 . C 11 11 52574 1 . C 12 12 52574 1 . A 13 13 52574 1 . G 14 14 52574 1 . C 15 15 52574 1 . U 16 16 52574 1 . G 17 17 52574 1 . A 18 18 52574 1 . U 19 19 52574 1 . G 20 20 52574 1 . A 21 21 52574 1 . G 22 22 52574 1 . U 23 23 52574 1 . C 24 24 52574 1 . C 25 25 52574 1 . C 26 26 52574 1 . A 27 27 52574 1 . A 28 28 52574 1 . A 29 29 52574 1 . U 30 30 52574 1 . A 31 31 52574 1 . G 32 32 52574 1 . G 33 33 52574 1 . A 34 34 52574 1 . C 35 35 52574 1 . A 36 36 52574 1 . A 37 37 52574 1 . A 38 38 52574 1 . A 39 39 52574 1 . A 40 40 52574 1 . G 41 41 52574 1 . G 42 42 52574 1 . G 43 43 52574 1 . A 44 44 52574 1 . G 45 45 52574 1 . A 46 46 52574 1 . G 47 47 52574 1 . G 48 48 52574 1 . U 49 49 52574 1 . G 50 50 52574 1 . A 51 51 52574 1 . A 52 52 52574 1 . G 53 53 52574 1 . A 54 54 52574 1 . A 55 55 52574 1 . U 56 56 52574 1 . A 57 57 52574 1 . C 58 58 52574 1 . G 59 59 52574 1 . A 60 60 52574 1 . C 61 61 52574 1 . C 62 62 52574 1 . A 63 63 52574 1 . C 64 64 52574 1 . C 65 65 52574 1 . U 66 66 52574 1 . A 67 67 52574 1 . G 68 68 52574 1 . G 69 69 52574 1 . C 70 70 52574 1 . U 71 71 52574 1 . C 72 72 52574 1 . G 73 73 52574 1 . A 74 74 52574 1 . A 75 75 52574 1 . A 76 76 52574 1 . G 77 77 52574 1 . A 78 78 52574 1 . G 79 79 52574 1 . C 80 80 52574 1 . C 81 81 52574 1 . U 82 82 52574 1 . A 83 83 52574 1 . A 84 84 52574 1 . A 85 85 52574 1 . A 86 86 52574 1 . C 87 87 52574 1 . A 88 88 52574 1 . U 89 89 52574 1 . A 90 90 52574 1 . C 91 91 52574 1 . C 92 92 52574 1 . U 93 93 52574 1 . U 94 94 52574 1 . U 95 95 52574 1 . C 96 96 52574 1 . C 97 97 52574 1 . U 98 98 52574 1 . G 99 99 52574 1 . G 100 100 52574 1 . A 101 101 52574 1 . U 102 102 52574 1 . U 103 103 52574 1 . C 104 104 52574 1 . C 105 105 52574 1 . U 106 106 52574 1 . G 107 107 52574 1 . C 108 108 52574 1 stop_ save_ save_entity_TAC _Entity.Sf_category entity _Entity.Sf_framecode entity_TAC _Entity.Entry_ID 52574 _Entity.ID 2 _Entity.BMRB_code TAC _Entity.Name entity_TAC _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 TAC _Entity.Nonpolymer_comp_label $chem_comp_TAC _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 444.435 _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 TETRACYCLINE BMRB 52574 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID TETRACYCLINE BMRB 52574 2 TAC 'Three letter code' 52574 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 TAC $chem_comp_TAC 52574 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 52574 _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 . . organism . synthesis . . . . . . . . . . . . . . . . . . . . 52574 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 52574 _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 . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . 'in vitro transcription' 52574 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TAC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TAC _Chem_comp.Entry_ID 52574 _Chem_comp.ID TAC _Chem_comp.Provenance PDB _Chem_comp.Name TETRACYCLINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code TAC _Chem_comp.PDB_code TAC _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 TAC _Chem_comp.Number_atoms_all 56 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 ; _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 'C22 H24 N2 O8' _Chem_comp.Formula_weight 444.435 _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 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 2TRT _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 CC1(c2cccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 52574 TAC CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C@@]3(C)O SMILES_CANONICAL CACTVS 3.341 52574 TAC CN(C)[CH]1[CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C]3(C)O SMILES CACTVS 3.341 52574 TAC C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52574 TAC ; InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 ; InChI InChI 1.03 52574 TAC O=C3C2=C(O)C1(O)C(=O)C(=C(O)C(N(C)C)C1CC2C(O)(c4cccc(O)c34)C)C(=O)N SMILES ACDLabs 10.04 52574 TAC OFVLGDICTFRJMM-WESIUVDSSA-N InChIKey InChI 1.03 52574 TAC 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 ; (4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide ; 'SYSTEMATIC NAME' ACDLabs 10.04 52574 TAC (4aS,5aS,6S,12aS)-4-dimethylamino-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52574 TAC 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 C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 19.610 . 34.121 . 34.372 . . . . 1 . 52574 TAC O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 19.077 . 34.444 . 33.289 . . . . 2 . 52574 TAC C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 19.130 . 33.015 . 35.144 . . . . 3 . 52574 TAC C21 C21 C21 C21 . C . . N 0 . . . 1 N N . . . . 18.027 . 32.231 . 34.740 . . . . 4 . 52574 TAC O21 O21 O21 O21 . O . . N 0 . . . 1 N N . . . . 17.794 . 31.108 . 35.280 . . . . 5 . 52574 TAC N21 N21 N21 N21 . N . . N 0 . . . 1 N N . . . . 17.216 . 32.601 . 33.694 . . . . 6 . 52574 TAC C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . 19.912 . 32.601 . 36.224 . . . . 7 . 52574 TAC O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 19.877 . 31.291 . 36.646 . . . . 8 . 52574 TAC C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . 21.048 . 33.404 . 36.693 . . . . 9 . 52574 TAC N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . 21.918 . 32.680 . 37.671 . . . . 10 . 52574 TAC C42 C42 C42 C42 . C . . N 0 . . . 1 N N . . . . 22.763 . 33.612 . 38.526 . . . . 11 . 52574 TAC C43 C43 C43 C43 . C . . N 0 . . . 1 N N . . . . 22.893 . 31.871 . 36.835 . . . . 12 . 52574 TAC C41 C41 C41 C41 . C . . S 0 . . . 1 N N . . . . 21.414 . 34.733 . 36.060 . . . . 13 . 52574 TAC C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 20.421 . 35.869 . 36.469 . . . . 14 . 52574 TAC C51 C51 C51 C51 . C . . S 0 . . . 1 N N . . . . 20.828 . 37.175 . 35.810 . . . . 15 . 52574 TAC C6 C6 C6 C6 . C . . S 0 . . . 1 N N . . . . 19.916 . 38.382 . 36.010 . . . . 16 . 52574 TAC C62 C62 C62 C62 . C . . N 0 . . . 1 N N . . . . 19.582 . 38.717 . 37.446 . . . . 17 . 52574 TAC O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 18.691 . 38.027 . 35.339 . . . . 18 . 52574 TAC C61 C61 C61 C61 . C . . N 0 . . . 1 Y N . . . . 20.509 . 39.630 . 35.336 . . . . 19 . 52574 TAC C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 20.100 . 40.902 . 35.733 . . . . 20 . 52574 TAC C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 20.616 . 42.046 . 35.111 . . . . 21 . 52574 TAC C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . 21.486 . 41.935 . 34.067 . . . . 22 . 52574 TAC C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . 21.857 . 40.673 . 33.595 . . . . 23 . 52574 TAC O10 O10 O10 O10 . O . . N 0 . . . 1 N N . . . . 22.754 . 40.616 . 32.456 . . . . 24 . 52574 TAC C1A C1A C1A C1A . C . . N 0 . . . 1 Y N . . . . 21.375 . 39.499 . 34.229 . . . . 25 . 52574 TAC C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 21.652 . 38.216 . 33.698 . . . . 26 . 52574 TAC O11 O11 O11 O11 . O . . N 0 . . . 1 N N . . . . 22.346 . 38.119 . 32.669 . . . . 27 . 52574 TAC C1B C1B C1B C1B . C . . N 0 . . . 1 N N . . . . 21.298 . 37.050 . 34.359 . . . . 28 . 52574 TAC C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 21.585 . 35.785 . 33.864 . . . . 29 . 52574 TAC O12 O12 O12 O12 . O . . N 0 . . . 1 N N . . . . 22.289 . 35.615 . 32.654 . . . . 30 . 52574 TAC C1C C1C C1C C1C . C . . S 0 . . . 1 N N . . . . 21.097 . 34.507 . 34.537 . . . . 31 . 52574 TAC O1C O1C O1C O1C . O . . N 0 . . . 1 N N . . . . 21.893 . 33.427 . 34.044 . . . . 32 . 52574 TAC HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 17.403 . 33.504 . 33.259 . . . . 33 . 52574 TAC HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 16.419 . 32.034 . 33.402 . . . . 34 . 52574 TAC HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N N . . . . 20.409 . 31.009 . 37.380 . . . . 35 . 52574 TAC H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 20.747 . 34.350 . 37.200 . . . . 36 . 52574 TAC H421 H421 H421 1H42 . H . . N 0 . . . 0 N N . . . . 23.411 . 33.072 . 39.255 . . . . 37 . 52574 TAC H422 H422 H422 2H42 . H . . N 0 . . . 0 N N . . . . 23.368 . 34.296 . 37.887 . . . . 38 . 52574 TAC H423 H423 H423 3H42 . H . . N 0 . . . 0 N N . . . . 22.123 . 34.363 . 39.044 . . . . 39 . 52574 TAC H431 H431 H431 1H43 . H . . N 0 . . . 0 N N . . . . 23.541 . 31.331 . 37.564 . . . . 40 . 52574 TAC H432 H432 H432 2H43 . H . . N 0 . . . 0 N N . . . . 22.397 . 31.199 . 36.095 . . . . 41 . 52574 TAC H433 H433 H433 3H43 . H . . N 0 . . . 0 N N . . . . 23.463 . 32.482 . 36.097 . . . . 42 . 52574 TAC H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 22.455 . 35.016 . 36.340 . . . . 43 . 52574 TAC H51A H51A H51A 1H5 . H . . N 0 . . . 0 N N . . . . 19.362 . 35.599 . 36.245 . . . . 44 . 52574 TAC H52 H52 H52 2H5 . H . . N 0 . . . 1 N N . . . . 20.332 . 35.968 . 37.576 . . . . 45 . 52574 TAC H51 H51 H51 H51 . H . . N 0 . . . 1 N N . . . . 21.725 . 37.417 . 36.425 . . . . 46 . 52574 TAC H621 H621 H621 1H62 . H . . N 0 . . . 0 N N . . . . 18.915 . 39.598 . 37.592 . . . . 47 . 52574 TAC H622 H622 H622 2H62 . H . . N 0 . . . 0 N N . . . . 19.149 . 37.824 . 37.955 . . . . 48 . 52574 TAC H623 H623 H623 3H62 . H . . N 0 . . . 0 N N . . . . 20.519 . 38.846 . 38.035 . . . . 49 . 52574 TAC HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 N N . . . . 18.123 . 38.778 . 35.463 . . . . 50 . 52574 TAC H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 19.361 . 41.004 . 36.546 . . . . 51 . 52574 TAC H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 20.331 . 43.056 . 35.450 . . . . 52 . 52574 TAC H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 21.885 . 42.855 . 33.609 . . . . 53 . 52574 TAC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N N . . . . 23.006 . 39.758 . 32.135 . . . . 54 . 52574 TAC HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 22.485 . 34.749 . 32.315 . . . . 55 . 52574 TAC HOC HOC HOC HOC . H . . N 0 . . . 1 N N . . . . 22.807 . 33.664 . 34.145 . . . . 56 . 52574 TAC 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 . DOUB C1 O1 N N 1 . 52574 TAC 2 . SING C1 C2 N N 2 . 52574 TAC 3 . SING C1 C1C N N 3 . 52574 TAC 4 . SING C2 C21 N N 4 . 52574 TAC 5 . DOUB C2 C3 N N 5 . 52574 TAC 6 . DOUB C21 O21 N N 6 . 52574 TAC 7 . SING C21 N21 N N 7 . 52574 TAC 8 . SING N21 HN21 N N 8 . 52574 TAC 9 . SING N21 HN22 N N 9 . 52574 TAC 10 . SING C3 O3 N N 10 . 52574 TAC 11 . SING C3 C4 N N 11 . 52574 TAC 12 . SING O3 HO3 N N 12 . 52574 TAC 13 . SING C4 N4 N N 13 . 52574 TAC 14 . SING C4 C41 N N 14 . 52574 TAC 15 . SING C4 H4 N N 15 . 52574 TAC 16 . SING N4 C42 N N 16 . 52574 TAC 17 . SING N4 C43 N N 17 . 52574 TAC 18 . SING C42 H421 N N 18 . 52574 TAC 19 . SING C42 H422 N N 19 . 52574 TAC 20 . SING C42 H423 N N 20 . 52574 TAC 21 . SING C43 H431 N N 21 . 52574 TAC 22 . SING C43 H432 N N 22 . 52574 TAC 23 . SING C43 H433 N N 23 . 52574 TAC 24 . SING C41 C5 N N 24 . 52574 TAC 25 . SING C41 C1C N N 25 . 52574 TAC 26 . SING C41 H41 N N 26 . 52574 TAC 27 . SING C5 C51 N N 27 . 52574 TAC 28 . SING C5 H51A N N 28 . 52574 TAC 29 . SING C5 H52 N N 29 . 52574 TAC 30 . SING C51 C6 N N 30 . 52574 TAC 31 . SING C51 C1B N N 31 . 52574 TAC 32 . SING C51 H51 N N 32 . 52574 TAC 33 . SING C6 C62 N N 33 . 52574 TAC 34 . SING C6 O6 N N 34 . 52574 TAC 35 . SING C6 C61 N N 35 . 52574 TAC 36 . SING C62 H621 N N 36 . 52574 TAC 37 . SING C62 H622 N N 37 . 52574 TAC 38 . SING C62 H623 N N 38 . 52574 TAC 39 . SING O6 HO6 N N 39 . 52574 TAC 40 . DOUB C61 C7 Y N 40 . 52574 TAC 41 . SING C61 C1A Y N 41 . 52574 TAC 42 . SING C7 C8 Y N 42 . 52574 TAC 43 . SING C7 H7 N N 43 . 52574 TAC 44 . DOUB C8 C9 Y N 44 . 52574 TAC 45 . SING C8 H8 N N 45 . 52574 TAC 46 . SING C9 C10 Y N 46 . 52574 TAC 47 . SING C9 H9 N N 47 . 52574 TAC 48 . SING C10 O10 N N 48 . 52574 TAC 49 . DOUB C10 C1A Y N 49 . 52574 TAC 50 . SING O10 HO1 N N 50 . 52574 TAC 51 . SING C1A C11 N N 51 . 52574 TAC 52 . DOUB C11 O11 N N 52 . 52574 TAC 53 . SING C11 C1B N N 53 . 52574 TAC 54 . DOUB C1B C12 N N 54 . 52574 TAC 55 . SING C12 O12 N N 55 . 52574 TAC 56 . SING C12 C1C N N 56 . 52574 TAC 57 . SING O12 HO2 N N 57 . 52574 TAC 58 . SING C1C O1C N N 58 . 52574 TAC 59 . SING O1C HOC N N 59 . 52574 TAC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52574 _Sample.ID 1 _Sample.Name 'D43m3 holo' _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 D43m3 '[U-99% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 52574 1 2 TETRACYCLINE 'natural abundance' . . 2 $entity_TAC . . 300 . . uM . . . . 52574 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 52574 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'holo conformation' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.01 . M 52574 1 pH 6.5 . pH 52574 1 pressure 1 . atm 52574 1 temperature 303 . K 52574 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52574 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52574 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52574 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52574 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 52574 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'TROSY HSQC' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52574 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'imino NOESY' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 52574 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'HNN COSY' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52574 _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 TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52574 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 52574 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'imino 1H 15N' _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 52574 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101 . . . . . 52574 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 52574 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'imino 1H 15N' _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 TROSY' . . . 52574 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 2 $software_2 . . 52574 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 G H1 H 1 12.768 0.000 . 9 . 2 . . . 8 G H1 . 52574 1 2 . 1 . 1 1 1 G N1 N 15 147.679 0.000 . 9 . 2 . . . 8 G N1 . 52574 1 3 . 1 . 1 2 2 C N3 N 15 197.703 0.000 . 9 . 1 . . . 9 C N3 . 52574 1 4 . 1 . 1 3 3 A N1 N 15 220.461 0.000 . 9 . 1 . . . 10 A N1 . 52574 1 5 . 1 . 1 4 4 G H1 H 1 12.783 0.004 . 9 . 4 . . . 11 G H1 . 52574 1 6 . 1 . 1 4 4 G N1 N 15 147.651 0.000 . 9 . 2 . . . 11 G N1 . 52574 1 7 . 1 . 1 5 5 G H1 H 1 13.057 0.009 . 9 . 4 . . . 12 G H1 . 52574 1 8 . 1 . 1 5 5 G N1 N 15 148.829 0.000 . 9 . 2 . . . 12 G N1 . 52574 1 9 . 1 . 1 6 6 U H3 H 1 12.388 0.014 . 9 . 5 . . . 13 U H3 . 52574 1 10 . 1 . 1 6 6 U N3 N 15 161.123 0.025 . 9 . 2 . . . 13 U N3 . 52574 1 11 . 1 . 1 10 10 U H3 H 1 13.977 0.008 . 9 . 5 . . . 17 U H3 . 52574 1 12 . 1 . 1 10 10 U N3 N 15 163.116 0.000 . 9 . 2 . . . 17 U N3 . 52574 1 13 . 1 . 1 13 13 A N1 N 15 221.842 0.000 . 9 . 1 . . . 20 A N1 . 52574 1 14 . 1 . 1 14 14 G H1 H 1 12.382 0.000 . 9 . 1 . . . 21 G H1 . 52574 1 15 . 1 . 1 14 14 G N1 N 15 147.552 0.000 . 9 . 1 . . . 21 G N1 . 52574 1 16 . 1 . 1 20 20 G H1 H 1 12.856 0.006 . 9 . 3 . . . 27 G H1 . 52574 1 17 . 1 . 1 20 20 G N1 N 15 148.411 0.000 . 9 . 1 . . . 27 G N1 . 52574 1 18 . 1 . 1 22 22 G H1 H 1 13.385 0.009 . 9 . 3 . . . 29 G H1 . 52574 1 19 . 1 . 1 22 22 G N1 N 15 148.702 0.000 . 9 . 1 . . . 29 G N1 . 52574 1 20 . 1 . 1 23 23 U H3 H 1 13.593 0.000 . 9 . 3 . . . 30 U H3 . 52574 1 21 . 1 . 1 23 23 U N3 N 15 162.683 0.000 . 9 . 2 . . . 30 U N3 . 52574 1 22 . 1 . 1 24 24 C N3 N 15 196.121 0.000 . 9 . 1 . . . 31 C N3 . 52574 1 23 . 1 . 1 28 28 A N7 N 15 229.539 0.000 . 9 . 1 . . . 35 A N7 . 52574 1 24 . 1 . 1 32 32 G H1 H 1 12.315 0.003 . 9 . 4 . . . 39 G H1 . 52574 1 25 . 1 . 1 32 32 G N1 N 15 147.774 0.000 . 9 . 2 . . . 39 G N1 . 52574 1 26 . 1 . 1 33 33 G H1 H 1 11.865 0.006 . 9 . 5 . . . 40 G H1 . 52574 1 27 . 1 . 1 33 33 G N1 N 15 146.567 0.000 . 9 . 2 . . . 40 G N1 . 52574 1 28 . 1 . 1 34 34 A N1 N 15 220.518 0.000 . 9 . 1 . . . 41 A N1 . 52574 1 29 . 1 . 1 41 41 G H1 H 1 10.710 0.004 . 9 . 5 . . . 48 G H1 . 52574 1 30 . 1 . 1 41 41 G N1 N 15 143.854 0.033 . 9 . 3 . . . 48 G N1 . 52574 1 31 . 1 . 1 42 42 G H1 H 1 12.146 0.007 . 9 . 4 . . . 49 G H1 . 52574 1 32 . 1 . 1 42 42 G N1 N 15 147.475 0.027 . 9 . 2 . . . 49 G N1 . 52574 1 33 . 1 . 1 43 43 G H1 H 1 12.711 0.009 . 9 . 4 . . . 50 G H1 . 52574 1 34 . 1 . 1 43 43 G N1 N 15 147.714 0.016 . 9 . 2 . . . 50 G N1 . 52574 1 35 . 1 . 1 45 45 G H1 H 1 10.379 0.000 . 9 . 1 . . . 52 G H1 . 52574 1 36 . 1 . 1 45 45 G N1 N 15 146.433 0.000 . 9 . 1 . . . 52 G N1 . 52574 1 37 . 1 . 1 47 47 G H1 H 1 12.986 0.004 . 9 . 5 . . . 54 G H1 . 52574 1 38 . 1 . 1 47 47 G N1 N 15 147.938 0.000 . 9 . 2 . . . 54 G N1 . 52574 1 39 . 1 . 1 48 48 G H1 H 1 13.096 0.006 . 9 . 5 . . . 55 G H1 . 52574 1 40 . 1 . 1 48 48 G N1 N 15 148.501 0.062 . 9 . 2 . . . 55 G N1 . 52574 1 41 . 1 . 1 49 49 U H3 H 1 13.555 0.006 . 9 . 5 . . . 56 U H3 . 52574 1 42 . 1 . 1 49 49 U N3 N 15 162.164 0.000 . 9 . 2 . . . 56 U N3 . 52574 1 43 . 1 . 1 50 50 G H1 H 1 11.876 0.014 . 9 . 5 . . . 57 G H1 . 52574 1 44 . 1 . 1 50 50 G N1 N 15 146.680 0.000 . 9 . 2 . . . 57 G N1 . 52574 1 45 . 1 . 1 62 62 C N3 N 15 198.192 0.000 . 9 . 1 . . . 69 C N3 . 52574 1 46 . 1 . 1 63 63 A N1 N 15 220.771 0.000 . 9 . 1 . . . 70 A N1 . 52574 1 47 . 1 . 1 64 64 C N3 N 15 198.478 0.000 . 9 . 1 . . . 71 C N3 . 52574 1 48 . 1 . 1 65 65 C N3 N 15 199.422 0.000 . 9 . 1 . . . 72 C N3 . 52574 1 49 . 1 . 1 66 66 U H3 H 1 12.561 0.005 . 9 . 4 . . . 73 U H3 . 52574 1 50 . 1 . 1 66 66 U N3 N 15 161.984 0.021 . 9 . 2 . . . 73 U N3 . 52574 1 51 . 1 . 1 67 67 A N1 N 15 220.953 0.000 . 9 . 1 . . . 74 A N1 . 52574 1 52 . 1 . 1 68 68 G H1 H 1 12.781 0.005 . 9 . 5 . . . 75 G H1 . 52574 1 53 . 1 . 1 68 68 G N1 N 15 147.651 0.000 . 9 . 2 . . . 75 G N1 . 52574 1 54 . 1 . 1 69 69 G H1 H 1 13.197 0.005 . 9 . 5 . . . 76 G H1 . 52574 1 55 . 1 . 1 69 69 G N1 N 15 149.267 0.038 . 9 . 2 . . . 76 G N1 . 52574 1 56 . 1 . 1 70 70 C N3 N 15 198.231 0.000 . 9 . 1 . . . 77 C N3 . 52574 1 57 . 1 . 1 71 71 U H3 H 1 14.006 0.006 . 9 . 5 . . . 78 U H3 . 52574 1 58 . 1 . 1 71 71 U N3 N 15 163.293 0.052 . 9 . 2 . . . 78 U N3 . 52574 1 59 . 1 . 1 72 72 C N3 N 15 196.544 0.000 . 9 . 1 . . . 79 C N3 . 52574 1 60 . 1 . 1 77 77 G H1 H 1 12.042 0.005 . 9 . 5 . . . 84 G H1 . 52574 1 61 . 1 . 1 77 77 G N1 N 15 147.066 0.000 . 9 . 2 . . . 84 G N1 . 52574 1 62 . 1 . 1 78 78 A N1 N 15 223.515 0.000 . 9 . 1 . . . 85 A N1 . 52574 1 63 . 1 . 1 79 79 G H1 H 1 13.322 0.005 . 9 . 5 . . . 86 G H1 . 52574 1 64 . 1 . 1 79 79 G N1 N 15 149.025 0.014 . 9 . 2 . . . 86 G N1 . 52574 1 65 . 1 . 1 80 80 C N3 N 15 198.424 0.000 . 9 . 1 . . . 87 C N3 . 52574 1 66 . 1 . 1 81 81 C N3 N 15 196.999 0.000 . 9 . 1 . . . 88 C N3 . 52574 1 67 . 1 . 1 82 82 U H3 H 1 13.640 0.004 . 9 . 5 . . . 89 U H3 . 52574 1 68 . 1 . 1 82 82 U N3 N 15 162.465 0.000 . 9 . 2 . . . 89 U N3 . 52574 1 69 . 1 . 1 92 92 C N3 N 15 198.767 0.000 . 9 . 1 . . . 99 C N3 . 52574 1 70 . 1 . 1 93 93 U H3 H 1 11.332 0.005 . 9 . 4 . . . 100 U H3 . 52574 1 71 . 1 . 1 93 93 U N3 N 15 158.109 0.000 . 9 . 2 . . . 100 U N3 . 52574 1 72 . 1 . 1 94 94 U H3 H 1 13.973 0.000 . 9 . 2 . . . 101 U H3 . 52574 1 73 . 1 . 1 94 94 U N3 N 15 163.116 0.000 . 9 . 2 . . . 101 U N3 . 52574 1 74 . 1 . 1 98 98 U H3 H 1 14.010 0.005 . 9 . 5 . . . 105 U H3 . 52574 1 75 . 1 . 1 98 98 U N3 N 15 162.779 0.000 . 9 . 2 . . . 105 U N3 . 52574 1 76 . 1 . 1 99 99 G H1 H 1 12.324 0.000 . 9 . 2 . . . 106 G H1 . 52574 1 77 . 1 . 1 99 99 G N1 N 15 148.011 0.000 . 9 . 2 . . . 106 G N1 . 52574 1 78 . 1 . 1 100 100 G H1 H 1 12.325 0.008 . 9 . 5 . . . 107 G H1 . 52574 1 79 . 1 . 1 100 100 G N1 N 15 147.137 0.000 . 9 . 2 . . . 107 G N1 . 52574 1 80 . 1 . 1 101 101 A N1 N 15 223.353 0.000 . 9 . 1 . . . 108 A N1 . 52574 1 81 . 1 . 1 102 102 U H3 H 1 13.807 0.009 . 9 . 4 . . . 109 U H3 . 52574 1 82 . 1 . 1 102 102 U N3 N 15 162.108 0.037 . 9 . 2 . . . 109 U N3 . 52574 1 83 . 1 . 1 103 103 U H3 H 1 13.194 0.003 . 9 . 4 . . . 110 U H3 . 52574 1 84 . 1 . 1 103 103 U N3 N 15 161.082 0.094 . 9 . 2 . . . 110 U N3 . 52574 1 85 . 1 . 1 106 106 U H3 H 1 13.334 0.006 . 9 . 5 . . . 113 U H3 . 52574 1 86 . 1 . 1 106 106 U N3 N 15 162.327 0.000 . 9 . 2 . . . 113 U N3 . 52574 1 87 . 1 . 1 107 107 G H1 H 1 12.571 0.012 . 9 . 5 . . . 114 G H1 . 52574 1 88 . 1 . 1 107 107 G N1 N 15 147.952 0.049 . 9 . 2 . . . 114 G N1 . 52574 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52574 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'imino 1H 15N' _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 TROSY' . . . 52574 2 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 2 $software_2 . . 52574 2 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 41 41 G H1 H 1 9.490 0.004 . 9 . 4 . . . 48 G H1 . 52574 2 2 . 1 . 1 41 41 G N1 N 15 144.834 0.052 . 9 . 2 . . . 48 G N1 . 52574 2 3 . 1 . 1 94 94 U H3 H 1 10.777 0.004 . 9 . 4 . . . 101 U H3 . 52574 2 4 . 1 . 1 94 94 U N3 N 15 157.346 0.011 . 9 . 2 . . . 101 U N3 . 52574 2 5 . 1 . 1 95 95 U H3 H 1 13.716 0.015 . 9 . 4 . . . 102 U H3 . 52574 2 6 . 1 . 1 95 95 U N3 N 15 161.963 0.000 . 9 . 2 . . . 102 U N3 . 52574 2 7 . 1 . 1 99 99 G H1 H 1 12.420 0.010 . 9 . 2 . . . 106 G H1 . 52574 2 8 . 1 . 1 99 99 G N1 N 15 148.077 0.203 . 9 . 2 . . . 106 G N1 . 52574 2 9 . 1 . 1 103 103 U H3 H 1 13.274 0.004 . 9 . 2 . . . 110 U H3 . 52574 2 10 . 1 . 1 103 103 U N3 N 15 161.252 0.002 . 9 . 2 . . . 110 U N3 . 52574 2 stop_ save_