data_36685 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36685 _Entry.Title ; INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT ESIDUES ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-09 _Entry.Accession_date 2024-07-11 _Entry.Last_release_date 2024-07-11 _Entry.Original_release_date 2024-07-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 R. Ichijo R. . . . 36685 2 G. Kawai G. . . . 36685 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID FLUOROQUINOLONE . 36685 INTERACTION . 36685 RNA . 36685 SPECIFICITY . 36685 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36685 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 69 36685 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 . . 2026-02-06 . original BMRB . 36685 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36434 'Interaction between a fluoroquinolone derivative and RNAs with a single bulge' 36685 BMRB 36435 'Interaction between a fluoroquinolone derivative and RNAs with a single bulge' 36685 BMRB 36542 "Interaction between a fluoroquinolone derivative KG022 and RNAs: effect of base pairs 3' adjacent to the bulge out residues" 36685 BMRB 36543 "Interaction between a fluoroquinolone derivative KG022 and RNAs: effect of base pairs 3' adjacent to the bulge out residues" 36685 BMRB 36544 "Interaction between a fluoroquinolone derivative KG022 and RNAs: effect of base pairs 3' adjacent to the bulge out residues" 36685 BMRB 36545 "Interaction between a fluoroquinolone derivative KG022 and RNAs: effect of base pairs 3' adjacent to the bulge out residues" 36685 BMRB 36587 'Solution structure of a hairpin RNA with the UUCGA loop' 36685 BMRB 36681 "INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT ESIDUES" 36685 BMRB 36682 "INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT RESIDUES" 36685 BMRB 36686 "INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT ESIDUES" 36685 BMRB 36687 "INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT ESIDUES" 36685 PDB 9IOR 'BMRB Entry Tracking System' 36685 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36685 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40067027 _Citation.DOI 10.1021/acs.biochem.4c00669 _Citation.Full_citation . _Citation.Title ; Specific Interaction between a Fluoroquinolone Derivative, KG022, and RNAs with a Single Bulge. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 64 _Citation.Journal_issue 10 _Citation.Journal_ASTM BICHAW _Citation.Journal_ISSN 0006-2960 _Citation.Journal_CSD 0033 _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 2192 _Citation.Page_last 2199 _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 Rika Ichijo R. . . . 36685 1 2 Gota Kawai G. . . . 36685 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36685 _Assembly.ID 1 _Assembly.Name 'KG022 AND RNAS' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 6499.174 _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 entity_1 1 $entity_1 A A yes . . . . . . 36685 1 2 entity_53D 2 $entity_53D B A yes . . . . . . 36685 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 G 1 . A 1 G . start . . 36685 1 . 1 1 10 C 10 . A 10 C . middle . . 36685 1 . 1 1 11 G 11 . A 11 G . middle . . 36685 1 . 1 1 12 A 12 . A 13 A . middle . . 36685 1 . 1 1 13 G 13 . A 14 G . middle . . 36685 1 . 1 1 14 U 14 . A 15 U . middle . . 36685 1 . 1 1 15 G 15 . A 16 G . middle . . 36685 1 . 1 1 16 A 16 . A 17 A . middle . . 36685 1 . 1 1 17 U 17 . A 18 U . middle . . 36685 1 . 1 1 18 C 18 . A 19 C . middle . . 36685 1 . 1 1 19 C 19 . A 20 C . end . . 36685 1 . 1 1 2 G 2 . A 2 G . middle . . 36685 1 . 1 1 3 A 3 . A 3 A . middle . . 36685 1 . 1 1 4 U 4 . A 4 U . middle . . 36685 1 . 1 1 5 A 5 . A 5 A . middle . . 36685 1 . 1 1 6 C 6 . A 6 C . middle . . 36685 1 . 1 1 7 U 7 . A 7 U . middle . . 36685 1 . 1 1 8 U 8 . A 8 U . middle . . 36685 1 . 1 1 9 U 9 . A 9 U . middle . . 36685 1 . 2 2 1 53D 1 . A 101 53D . . . . 36685 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36685 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "RNA (5'-R(*GP*GP*AP*UP*AP*CP*UP*UP*UP*CP*GP*AP*GP*UP*GP*AP*UP*CP*C)-3')" _Entity.Type polymer _Entity.Polymer_common_type RNA _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGAUACUUUCGAGUGAUCC ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6055.617 _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 1 G . 36685 1 2 2 G . 36685 1 3 3 A . 36685 1 4 4 U . 36685 1 5 5 A . 36685 1 6 6 C . 36685 1 7 7 U . 36685 1 8 8 U . 36685 1 9 9 U . 36685 1 10 10 C . 36685 1 11 11 G . 36685 1 12 13 A . 36685 1 13 14 G . 36685 1 14 15 U . 36685 1 15 16 G . 36685 1 16 17 A . 36685 1 17 18 U . 36685 1 18 19 C . 36685 1 19 20 C . 36685 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 36685 1 . G 2 2 36685 1 . A 3 3 36685 1 . U 4 4 36685 1 . A 5 5 36685 1 . C 6 6 36685 1 . U 7 7 36685 1 . U 8 8 36685 1 . U 9 9 36685 1 . C 10 10 36685 1 . G 11 11 36685 1 . A 12 12 36685 1 . G 13 13 36685 1 . U 14 14 36685 1 . G 15 15 36685 1 . A 16 16 36685 1 . U 17 17 36685 1 . C 18 18 36685 1 . C 19 19 36685 1 stop_ save_ save_entity_53D _Entity.Sf_category entity _Entity.Sf_framecode entity_53D _Entity.Entry_ID 36685 _Entity.ID 2 _Entity.BMRB_code 53D _Entity.Name 1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _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 53D _Entity.Nonpolymer_comp_label $chem_comp_53D _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 443.557 _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 1 101 53D $chem_comp_53D 36685 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36685 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 36685 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 36685 _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 . 'chemical synthesis' unidentified . . . . . . . . . . . . . . . 36685 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_53D _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_53D _Chem_comp.Entry_ID 36685 _Chem_comp.ID 53D _Chem_comp.Provenance . _Chem_comp.Name 1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code 53D _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C24 H34 F N5 O2' _Chem_comp.Formula_weight 443.557 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 C5 . C5 . . C . . N . . . . . no . . . . . . . . . . . . . . 1 . 36685 53D C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 2 . 36685 53D C7 . C7 . . C . . N . . . . . yes . . . . . . . . . . . . . . 3 . 36685 53D N14 . N14 . . N . . N . . . . . no . . . . . . . . . . . . . . 4 . 36685 53D C13 . C13 . . C . . N . . . . . no . . . . . . . . . . . . . . 5 . 36685 53D C8 . C8 . . C . . N . . . . . yes . . . . . . . . . . . . . . 6 . 36685 53D C4 . C4 . . C . . N . . . . . no . . . . . . . . . . . . . . 7 . 36685 53D C3 . C3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 8 . 36685 53D C21 . C21 . . C . . N . . . . . no . . . . . . . . . . . . . . 9 . 36685 53D C20 . C20 . . C . . N . . . . . no . . . . . . . . . . . . . . 10 . 36685 53D C18 . C18 . . C . . N . . . . . no . . . . . . . . . . . . . . 11 . 36685 53D N17 . N17 . . N . . N . . . . . no . . . . . . . . . . . . . . 12 . 36685 53D C16 . C16 . . C . . N . . . . . no . . . . . . . . . . . . . . 13 . 36685 53D C19 . C19 . . C . . N . . . . . no . . . . . . . . . . . . . . 14 . 36685 53D C15 . C15 . . C . . N . . . . . no . . . . . . . . . . . . . . 15 . 36685 53D C12 . C12 . . C . . N . . . . . no . . . . . . . . . . . . . . 16 . 36685 53D C28 . C28 . . C . . N . . . . . no . . . . . . . . . . . . . . 17 . 36685 53D C29 . C29 . . C . . N . . . . . no . . . . . . . . . . . . . . 18 . 36685 53D N27 . N27 . . N . . N . . . . . no . . . . . . . . . . . . . . 19 . 36685 53D C26 . C26 . . C . . N . . . . . no . . . . . . . . . . . . . . 20 . 36685 53D C25 . C25 . . C . . N . . . . . no . . . . . . . . . . . . . . 21 . 36685 53D C24 . C24 . . C . . N . . . . . no . . . . . . . . . . . . . . 22 . 36685 53D O22 . O22 . . O . . N . . . . . no . . . . . . . . . . . . . . 23 . 36685 53D N23 . N23 . . N . . N . . . . . no . . . . . . . . . . . . . . 24 . 36685 53D C11 . C11 . . C . . N . . . . . no . . . . . . . . . . . . . . 25 . 36685 53D C22 . C22 . . C . . N . . . . . no . . . . . . . . . . . . . . 26 . 36685 53D O4 . O4 . . O . . N . . . . . no . . . . . . . . . . . . . . 27 . 36685 53D F9 . F9 . . F . . N . . . . . no . . . . . . . . . . . . . . 28 . 36685 53D C6 . C6 . . C . . N . . . . . no . . . . . . . . . . . . . . 29 . 36685 53D N1 . N1 . . N . . N . . . . . no . . . . . . . . . . . . . . 30 . 36685 53D C10 . C10 . . C . . N . . . . . yes . . . . . . . . . . . . . . 31 . 36685 53D C9 . C9 . . C . . N . . . . . yes . . . . . . . . . . . . . . 32 . 36685 53D H7 . H7 . . H . . N . . . . . no . . . . . . . . . . . . . . 33 . 36685 53D H132 . H132 . . H . . N . . . . . no . . . . . . . . . . . . . . 34 . 36685 53D H131 . H131 . . H . . N . . . . . no . . . . . . . . . . . . . . 35 . 36685 53D H211 . H211 . . H . . N . . . . . no . . . . . . . . . . . . . . 36 . 36685 53D H213 . H213 . . H . . N . . . . . no . . . . . . . . . . . . . . 37 . 36685 53D H212 . H212 . . H . . N . . . . . no . . . . . . . . . . . . . . 38 . 36685 53D H202 . H202 . . H . . N . . . . . no . . . . . . . . . . . . . . 39 . 36685 53D H201 . H201 . . H . . N . . . . . no . . . . . . . . . . . . . . 40 . 36685 53D H181 . H181 . . H . . N . . . . . no . . . . . . . . . . . . . . 41 . 36685 53D H182 . H182 . . H . . N . . . . . no . . . . . . . . . . . . . . 42 . 36685 53D H161 . H161 . . H . . N . . . . . no . . . . . . . . . . . . . . 43 . 36685 53D H162 . H162 . . H . . N . . . . . no . . . . . . . . . . . . . . 44 . 36685 53D H192 . H192 . . H . . N . . . . . no . . . . . . . . . . . . . . 45 . 36685 53D H191 . H191 . . H . . N . . . . . no . . . . . . . . . . . . . . 46 . 36685 53D H152 . H152 . . H . . N . . . . . no . . . . . . . . . . . . . . 47 . 36685 53D H151 . H151 . . H . . N . . . . . no . . . . . . . . . . . . . . 48 . 36685 53D H121 . H121 . . H . . N . . . . . no . . . . . . . . . . . . . . 49 . 36685 53D H122 . H122 . . H . . N . . . . . no . . . . . . . . . . . . . . 50 . 36685 53D H282 . H282 . . H . . N . . . . . no . . . . . . . . . . . . . . 51 . 36685 53D H281 . H281 . . H . . N . . . . . no . . . . . . . . . . . . . . 52 . 36685 53D H283 . H283 . . H . . N . . . . . no . . . . . . . . . . . . . . 53 . 36685 53D H291 . H291 . . H . . N . . . . . no . . . . . . . . . . . . . . 54 . 36685 53D H293 . H293 . . H . . N . . . . . no . . . . . . . . . . . . . . 55 . 36685 53D H292 . H292 . . H . . N . . . . . no . . . . . . . . . . . . . . 56 . 36685 53D H261 . H261 . . H . . N . . . . . no . . . . . . . . . . . . . . 57 . 36685 53D H262 . H262 . . H . . N . . . . . no . . . . . . . . . . . . . . 58 . 36685 53D H252 . H252 . . H . . N . . . . . no . . . . . . . . . . . . . . 59 . 36685 53D H251 . H251 . . H . . N . . . . . no . . . . . . . . . . . . . . 60 . 36685 53D H242 . H242 . . H . . N . . . . . no . . . . . . . . . . . . . . 61 . 36685 53D H241 . H241 . . H . . N . . . . . no . . . . . . . . . . . . . . 62 . 36685 53D H23 . H23 . . H . . N . . . . . no . . . . . . . . . . . . . . 63 . 36685 53D H11 . H11 . . H . . N . . . . . no . . . . . . . . . . . . . . 64 . 36685 53D H6 . H6 . . H . . N . . . . . no . . . . . . . . . . . . . . 65 . 36685 53D H10 . H10 . . H . . N . . . . . no . . . . . . . . . . . . . . 66 . 36685 53D 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 O22 C22 no N 1 . 36685 53D 2 . SING C12 C11 no N 2 . 36685 53D 3 . SING C12 C13 no N 3 . 36685 53D 4 . SING C22 C5 no N 4 . 36685 53D 5 . SING C22 N23 no N 5 . 36685 53D 6 . SING C11 N1 no N 6 . 36685 53D 7 . SING C11 C13 no N 7 . 36685 53D 8 . SING C25 C26 no N 8 . 36685 53D 9 . SING C25 C24 no N 9 . 36685 53D 10 . DOUB C6 C5 no N 10 . 36685 53D 11 . SING C6 N1 no N 11 . 36685 53D 12 . SING C5 C4 no N 12 . 36685 53D 13 . SING N1 C2 no N 13 . 36685 53D 14 . DOUB C2 C7 yes N 14 . 36685 53D 15 . SING C2 C3 yes N 15 . 36685 53D 16 . SING C4 C3 no N 16 . 36685 53D 17 . DOUB C4 O4 no N 17 . 36685 53D 18 . SING C7 C8 yes N 18 . 36685 53D 19 . SING C19 N14 no N 19 . 36685 53D 20 . SING C19 C18 no N 20 . 36685 53D 21 . DOUB C3 C10 yes N 21 . 36685 53D 22 . SING C8 N14 no N 22 . 36685 53D 23 . DOUB C8 C9 yes N 23 . 36685 53D 24 . SING N14 C15 no N 24 . 36685 53D 25 . SING C10 C9 yes N 25 . 36685 53D 26 . SING C9 F9 no N 26 . 36685 53D 27 . SING C26 N27 no N 27 . 36685 53D 28 . SING C20 C21 no N 28 . 36685 53D 29 . SING C20 N17 no N 29 . 36685 53D 30 . SING C24 N23 no N 30 . 36685 53D 31 . SING C18 N17 no N 31 . 36685 53D 32 . SING C15 C16 no N 32 . 36685 53D 33 . SING N17 C16 no N 33 . 36685 53D 34 . SING N27 C28 no N 34 . 36685 53D 35 . SING N27 C29 no N 35 . 36685 53D 36 . SING C7 H7 no N 36 . 36685 53D 37 . SING C13 H132 no N 37 . 36685 53D 38 . SING C13 H131 no N 38 . 36685 53D 39 . SING C21 H211 no N 39 . 36685 53D 40 . SING C21 H213 no N 40 . 36685 53D 41 . SING C21 H212 no N 41 . 36685 53D 42 . SING C20 H202 no N 42 . 36685 53D 43 . SING C20 H201 no N 43 . 36685 53D 44 . SING C18 H181 no N 44 . 36685 53D 45 . SING C18 H182 no N 45 . 36685 53D 46 . SING C16 H161 no N 46 . 36685 53D 47 . SING C16 H162 no N 47 . 36685 53D 48 . SING C19 H192 no N 48 . 36685 53D 49 . SING C19 H191 no N 49 . 36685 53D 50 . SING C15 H152 no N 50 . 36685 53D 51 . SING C15 H151 no N 51 . 36685 53D 52 . SING C12 H121 no N 52 . 36685 53D 53 . SING C12 H122 no N 53 . 36685 53D 54 . SING C28 H282 no N 54 . 36685 53D 55 . SING C28 H281 no N 55 . 36685 53D 56 . SING C28 H283 no N 56 . 36685 53D 57 . SING C29 H291 no N 57 . 36685 53D 58 . SING C29 H293 no N 58 . 36685 53D 59 . SING C29 H292 no N 59 . 36685 53D 60 . SING C26 H261 no N 60 . 36685 53D 61 . SING C26 H262 no N 61 . 36685 53D 62 . SING C25 H252 no N 62 . 36685 53D 63 . SING C25 H251 no N 63 . 36685 53D 64 . SING C24 H242 no N 64 . 36685 53D 65 . SING C24 H241 no N 65 . 36685 53D 66 . SING N23 H23 no N 66 . 36685 53D 67 . SING C11 H11 no N 67 . 36685 53D 68 . SING C6 H6 no N 68 . 36685 53D 69 . SING C10 H10 no N 69 . 36685 53D stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36685 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "0.40 mM RNA (5'-R(*GP*GP*AP*UP*AP*CP*UP*UP*UP*CP*GP*AP*GP*UP*GP*AP*UP*CP*C)-3'), 0.60 mM 53D, 95% H2O/5% D2O" _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 "RNA (5'-R(*GP*GP*AP*UP*AP*CP*UP*UP*UP*CP*GP*AP*GP*UP*GP*AP*UP*CP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . RNA 0.40 . . mM . . . . 36685 1 2 53D 'natural abundance' 1 $assembly 2 $entity_53D . ligand 0.60 . . mM . . . . 36685 1 3 NaCl 'natural abundance' . . . . . salt 50 . . mM . . . . 36685 1 4 Na2HPO4/NaH2PO4 'natural abundance' . . . . . buffer 20 . . mM . . . . 36685 1 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36685 1 6 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36685 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 36685 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 36685 1 pH 6.5 . pH 36685 1 pressure 1 . atm 36685 1 temperature 288 . K 36685 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36685 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36685 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36685 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36685 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36685 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36685 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36685 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36685 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36685 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 36685 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36685 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 600 . . . 36685 1 stop_ 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 36685 _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-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36685 1 2 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36685 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 36685 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS protons . . . . ppm 0 external indirect 1.0 . . . . . 36685 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 36685 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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-1H TOCSY' 1 $sample_1 isotropic 36685 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36685 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 5.718 0.0015 . 1 . . . . A 1 G H1' . 36685 1 2 . 1 . 1 1 1 G H8 H 1 7.993 0.000 . 1 . . . . A 1 G H8 . 36685 1 3 . 1 . 1 2 2 G H1 H 1 12.490 0.0007 . 1 . . . . A 2 G H1 . 36685 1 4 . 1 . 1 2 2 G H1' H 1 5.876 0.000 . 1 . . . . A 2 G H1' . 36685 1 5 . 1 . 1 2 2 G H8 H 1 7.457 0.0015 . 1 . . . . A 2 G H8 . 36685 1 6 . 1 . 1 3 3 A H1' H 1 6.005 0.0005 . 1 . . . . A 3 A H1' . 36685 1 7 . 1 . 1 3 3 A H2 H 1 7.789 0.0013 . 1 . . . . A 3 A H2 . 36685 1 8 . 1 . 1 3 3 A H8 H 1 7.790 0.0005 . 1 . . . . A 3 A H8 . 36685 1 9 . 1 . 1 4 4 U H1' H 1 5.726 0.0005 . 1 . . . . A 4 U H1' . 36685 1 10 . 1 . 1 4 4 U H2' H 1 4.359 0.000 . 1 . . . . A 4 U H2' . 36685 1 11 . 1 . 1 4 4 U H3 H 1 13.230 0.001 . 1 . . . . A 4 U H3 . 36685 1 12 . 1 . 1 4 4 U H5 H 1 5.161 0.0005 . 1 . . . . A 4 U H5 . 36685 1 13 . 1 . 1 4 4 U H6 H 1 7.502 0.0022 . 1 . . . . A 4 U H6 . 36685 1 14 . 1 . 1 5 5 A H1' H 1 5.850 0.0021 . 1 . . . . A 5 A H1' . 36685 1 15 . 1 . 1 5 5 A H2 H 1 7.196 0.0015 . 1 . . . . A 5 A H2 . 36685 1 16 . 1 . 1 5 5 A H8 H 1 8.257 0.000 . 1 . . . . A 5 A H8 . 36685 1 17 . 1 . 1 6 6 C H1' H 1 5.303 0.0015 . 1 . . . . A 6 C H1' . 36685 1 18 . 1 . 1 6 6 C H5 H 1 5.114 0.0017 . 1 . . . . A 6 C H5 . 36685 1 19 . 1 . 1 6 6 C H6 H 1 7.405 0.0016 . 1 . . . . A 6 C H6 . 36685 1 20 . 1 . 1 6 6 C H41 H 1 8.336 0.0008 . 1 . . . . A 6 C H41 . 36685 1 21 . 1 . 1 6 6 C H42 H 1 6.747 0.0021 . 1 . . . . A 6 C H42 . 36685 1 22 . 1 . 1 7 7 U H1' H 1 5.513 0.001 . 1 . . . . A 7 U H1' . 36685 1 23 . 1 . 1 7 7 U H3 H 1 14.230 0.001 . 1 . . . . A 7 U H3 . 36685 1 24 . 1 . 1 7 7 U H5 H 1 5.295 0.0015 . 1 . . . . A 7 U H5 . 36685 1 25 . 1 . 1 7 7 U H6 H 1 7.713 0.0017 . 1 . . . . A 7 U H6 . 36685 1 26 . 1 . 1 8 8 U H1' H 1 5.277 0.002 . 1 . . . . A 8 U H1' . 36685 1 27 . 1 . 1 8 8 U H2' H 1 3.713 0.0006 . 1 . . . . A 8 U H2' . 36685 1 28 . 1 . 1 8 8 U H5 H 1 5.796 0.001 . 1 . . . . A 8 U H5 . 36685 1 29 . 1 . 1 8 8 U H6 H 1 7.749 0.0017 . 1 . . . . A 8 U H6 . 36685 1 30 . 1 . 1 9 9 U H1' H 1 6.085 0.0035 . 1 . . . . A 9 U H1' . 36685 1 31 . 1 . 1 9 9 U H5 H 1 5.841 0.0005 . 1 . . . . A 9 U H5 . 36685 1 32 . 1 . 1 9 9 U H6 H 1 7.986 0.0017 . 1 . . . . A 9 U H6 . 36685 1 33 . 1 . 1 10 10 C H1' H 1 5.898 0.000 . 1 . . . . A 10 C H1' . 36685 1 34 . 1 . 1 10 10 C H4' H 1 3.720 0.0025 . 1 . . . . A 10 C H4' . 36685 1 35 . 1 . 1 10 10 C H5 H 1 6.097 0.0011 . 1 . . . . A 10 C H5 . 36685 1 36 . 1 . 1 10 10 C H5' H 1 3.582 0.0015 . 1 . . . . A 10 C H5' . 36685 1 37 . 1 . 1 10 10 C H5'' H 1 2.672 0.002 . 1 . . . . A 10 C H5'' . 36685 1 38 . 1 . 1 10 10 C H6 H 1 7.647 0.0017 . 1 . . . . A 10 C H6 . 36685 1 39 . 1 . 1 10 10 C H41 H 1 7.119 0.0007 . 1 . . . . A 10 C H41 . 36685 1 40 . 1 . 1 10 10 C H42 H 1 6.349 0.000 . 1 . . . . A 10 C H42 . 36685 1 41 . 1 . 1 11 11 G H1' H 1 5.947 0.000 . 1 . . . . A 11 G H1' . 36685 1 42 . 1 . 1 11 11 G H8 H 1 7.852 0.0011 . 1 . . . . A 11 G H8 . 36685 1 43 . 1 . 1 12 12 A H1' H 1 5.663 0.000 . 1 . . . . A 13 A H1' . 36685 1 44 . 1 . 1 12 12 A H2 H 1 7.453 0.0005 . 1 . . . . A 13 A H2 . 36685 1 45 . 1 . 1 12 12 A H8 H 1 8.624 0.000 . 1 . . . . A 13 A H8 . 36685 1 46 . 1 . 1 13 13 G H1 H 1 13.180 0.0014 . 1 . . . . A 14 G H1 . 36685 1 47 . 1 . 1 13 13 G H1' H 1 5.711 0.000 . 1 . . . . A 14 G H1' . 36685 1 48 . 1 . 1 13 13 G H8 H 1 7.199 0.000 . 1 . . . . A 14 G H8 . 36685 1 49 . 1 . 1 14 14 U H3 H 1 13.660 0.000 . 1 . . . . A 15 U H3 . 36685 1 50 . 1 . 1 14 14 U H5 H 1 5.264 0.0045 . 1 . . . . A 15 U H5 . 36685 1 51 . 1 . 1 14 14 U H6 H 1 7.456 0.0025 . 1 . . . . A 15 U H6 . 36685 1 52 . 1 . 1 15 15 G H1' H 1 5.963 0.0005 . 1 . . . . A 16 G H1' . 36685 1 53 . 1 . 1 15 15 G H8 H 1 8.084 0.0029 . 1 . . . . A 16 G H8 . 36685 1 54 . 1 . 1 16 16 A H1' H 1 5.694 0.000 . 1 . . . . A 17 A H1' . 36685 1 55 . 1 . 1 16 16 A H2 H 1 7.338 0.002 . 1 . . . . A 17 A H2 . 36685 1 56 . 1 . 1 16 16 A H8 H 1 8.204 0.0005 . 1 . . . . A 17 A H8 . 36685 1 57 . 1 . 1 17 17 U H1' H 1 5.540 0.0024 . 1 . . . . A 18 U H1' . 36685 1 58 . 1 . 1 17 17 U H3 H 1 14.260 0.001 . 1 . . . . A 18 U H3 . 36685 1 59 . 1 . 1 17 17 U H5 H 1 4.934 0.0045 . 1 . . . . A 18 U H5 . 36685 1 60 . 1 . 1 17 17 U H6 H 1 7.648 0.0022 . 1 . . . . A 18 U H6 . 36685 1 61 . 1 . 1 18 18 C H1' H 1 5.578 0.000 . 1 . . . . A 19 C H1' . 36685 1 62 . 1 . 1 18 18 C H5 H 1 5.583 0.0008 . 1 . . . . A 19 C H5 . 36685 1 63 . 1 . 1 18 18 C H6 H 1 7.852 0.0023 . 1 . . . . A 19 C H6 . 36685 1 64 . 1 . 1 18 18 C H41 H 1 8.393 0.0005 . 1 . . . . A 19 C H41 . 36685 1 65 . 1 . 1 18 18 C H42 H 1 6.944 0.0011 . 1 . . . . A 19 C H42 . 36685 1 66 . 1 . 1 19 19 C H1' H 1 5.687 0.000 . 1 . . . . A 20 C H1' . 36685 1 67 . 1 . 1 19 19 C H5 H 1 5.472 0.001 . 1 . . . . A 20 C H5 . 36685 1 68 . 1 . 1 19 19 C H41 H 1 8.247 0.000 . 1 . . . . A 20 C H41 . 36685 1 69 . 1 . 1 19 19 C H42 H 1 6.951 0.0009 . 1 . . . . A 20 C H42 . 36685 1 stop_ save_