data_31298 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31298 _Entry.Title ; NMR structure and free-energy simulations for rational design of myotonic dystrophy RNA inhibitors ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-03-22 _Entry.Accession_date 2026-03-22 _Entry.Last_release_date 2026-04-24 _Entry.Original_release_date 2026-04-24 _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 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 J. Baisden J. T. . . 31298 2 J. Ainsley J. . . . 31298 3 M. Ledeboer M. . . . 31298 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MYOTONIC DYSTROPHY' . 31298 RNA . 31298 'RNA COMPLEX' . 31298 'RNA DUPLEX' . 31298 'U-U INTERNAL LOOP' . 31298 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31298 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 81 31298 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 . . 2026-10-01 . original BMRB . 31298 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 12AE 'BMRB Entry Tracking System' 31298 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31298 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR structure and free-energy simulations for rational design of myotonic dystrophy RNA inhibitors ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 M. Ledeboer M. . . . 31298 1 2 J. Ainsley J. . . . 31298 1 3 J. Baisden J. T. . . 31298 1 4 S. Ray S. . . . 31298 1 5 P. Connolly P. . . . 31298 1 6 M. Sinha M. . . . 31298 1 7 V. Ha V. . . . 31298 1 8 I. Sollomoni I. . . . 31298 1 9 A. Angelbello A. . . . 31298 1 10 M. Arsenault M. . . . 31298 1 11 E. Bourque E. . . . 31298 1 12 R. Skerlj R. . . . 31298 1 13 Y. Wang Y. . . . 31298 1 14 Y. Sun Y. . . . 31298 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31298 _Assembly.ID 1 _Assembly.Name "RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31298 1 2 unit_2 1 $entity_1 B B yes . . . . . . 31298 1 3 unit_3 2 $entity_2 C B no . . . . . . 31298 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31298 _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 A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GACAGCUGCUGUC ; _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 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4133.501 _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 . G . 31298 1 2 . A . 31298 1 3 . C . 31298 1 4 . A . 31298 1 5 . G . 31298 1 6 . C . 31298 1 7 . U . 31298 1 8 . G . 31298 1 9 . C . 31298 1 10 . U . 31298 1 11 . G . 31298 1 12 . U . 31298 1 13 . C . 31298 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 31298 1 . A 2 2 31298 1 . C 3 3 31298 1 . A 4 4 31298 1 . G 5 5 31298 1 . C 6 6 31298 1 . U 7 7 31298 1 . G 8 8 31298 1 . C 9 9 31298 1 . U 10 10 31298 1 . G 11 11 31298 1 . U 12 12 31298 1 . C 13 13 31298 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 31298 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 A1DA4 _Entity.Nonpolymer_comp_label $chem_comp_A1DA4 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 520.670 _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 A1DA4 . 31298 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 31298 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 31298 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 31298 _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' . . . . . . . . . . . . . . . . 31298 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_A1DA4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1DA4 _Chem_comp.Entry_ID 31298 _Chem_comp.ID A1DA4 _Chem_comp.Provenance . _Chem_comp.Name ; 2-(dimethylamino)ethyl {(5P)-1-{[2-(dimethylamino)ethyl]amino}-5-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]isoquinolin-3-yl}carbamate ; _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1DA4 _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 'C28 H40 N8 O2' _Chem_comp.Formula_weight 520.670 _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 N1 . N1 . . N . . N . . . . . no . . . . . . . . . . . . . . 38 . 31298 A1DA4 N3 . N3 . . N . . N . . . . . no . . . . . . . . . . . . . . 39 . 31298 A1DA4 C4 . C4 . . C . . N . . . . . yes . . . . . . . . . . . . . . 40 . 31298 A1DA4 C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 41 . 31298 A1DA4 C6 . C6 . . C . . N . . . . . yes . . . . . . . . . . . . . . 42 . 31298 A1DA4 C7 . C7 . . C . . N . . . . . no . . . . . . . . . . . . . . 43 . 31298 A1DA4 C8 . C8 . . C . . N . . . . . no . . . . . . . . . . . . . . 44 . 31298 A1DA4 C1 . C1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 45 . 31298 A1DA4 C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 46 . 31298 A1DA4 C3 . C3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 47 . 31298 A1DA4 N2 . N2 . . N . . N . . . . . yes . . . . . . . . . . . . . . 48 . 31298 A1DA4 O1 . O1 . . O . . N . . . . . no . . . . . . . . . . . . . . 49 . 31298 A1DA4 N . N . . N . . N . . . . . no . . . . . . . . . . . . . . 50 . 31298 A1DA4 C . C . . C . . N . . . . . yes . . . . . . . . . . . . . . 51 . 31298 A1DA4 O . O . . O . . N . . . . . no . . . . . . . . . . . . . . 52 . 31298 A1DA4 N4 . N4 . . N . . N . . . . . no . . . . . . . . . . . . . . 53 . 31298 A1DA4 N5 . N5 . . N . . N . . . . . yes . . . . . . . . . . . . . . 54 . 31298 A1DA4 N6 . N6 . . N . . N . . . . . no . . . . . . . . . . . . . . 55 . 31298 A1DA4 N7 . N7 . . N . . N . . . . . no . . . . . . . . . . . . . . 56 . 31298 A1DA4 C9 . C9 . . C . . N . . . . . no . . . . . . . . . . . . . . 57 . 31298 A1DA4 C10 . C10 . . C . . N . . . . . no . . . . . . . . . . . . . . 58 . 31298 A1DA4 C11 . C11 . . C . . N . . . . . no . . . . . . . . . . . . . . 59 . 31298 A1DA4 C12 . C12 . . C . . N . . . . . yes . . . . . . . . . . . . . . 60 . 31298 A1DA4 C13 . C13 . . C . . N . . . . . yes . . . . . . . . . . . . . . 61 . 31298 A1DA4 C14 . C14 . . C . . N . . . . . yes . . . . . . . . . . . . . . 62 . 31298 A1DA4 C15 . C15 . . C . . N . . . . . yes . . . . . . . . . . . . . . 63 . 31298 A1DA4 C16 . C16 . . C . . N . . . . . yes . . . . . . . . . . . . . . 64 . 31298 A1DA4 C17 . C17 . . C . . N . . . . . no . . . . . . . . . . . . . . 65 . 31298 A1DA4 C18 . C18 . . C . . N . . . . . no . . . . . . . . . . . . . . 66 . 31298 A1DA4 C19 . C19 . . C . . N . . . . . no . . . . . . . . . . . . . . 67 . 31298 A1DA4 C20 . C20 . . C . . N . . . . . no . . . . . . . . . . . . . . 68 . 31298 A1DA4 C21 . C21 . . C . . N . . . . . yes . . . . . . . . . . . . . . 69 . 31298 A1DA4 C22 . C22 . . C . . N . . . . . no . . . . . . . . . . . . . . 70 . 31298 A1DA4 C23 . C23 . . C . . N . . . . . no . . . . . . . . . . . . . . 71 . 31298 A1DA4 C24 . C24 . . C . . N . . . . . no . . . . . . . . . . . . . . 72 . 31298 A1DA4 C25 . C25 . . C . . N . . . . . no . . . . . . . . . . . . . . 73 . 31298 A1DA4 C26 . C26 . . C . . N . . . . . no . . . . . . . . . . . . . . 74 . 31298 A1DA4 C27 . C27 . . C . . N . . . . . yes . . . . . . . . . . . . . . 75 . 31298 A1DA4 H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 76 . 31298 A1DA4 H3 . H3 . . H . . N . . . . . no . . . . . . . . . . . . . . 77 . 31298 A1DA4 H4 . H4 . . H . . N . . . . . no . . . . . . . . . . . . . . 78 . 31298 A1DA4 H5 . H5 . . H . . N . . . . . no . . . . . . . . . . . . . . 79 . 31298 A1DA4 H6 . H6 . . H . . N . . . . . no . . . . . . . . . . . . . . 80 . 31298 A1DA4 H7 . H7 . . H . . N . . . . . no . . . . . . . . . . . . . . 81 . 31298 A1DA4 H8 . H8 . . H . . N . . . . . no . . . . . . . . . . . . . . 82 . 31298 A1DA4 H9 . H9 . . H . . N . . . . . no . . . . . . . . . . . . . . 83 . 31298 A1DA4 H10 . H10 . . H . . N . . . . . no . . . . . . . . . . . . . . 84 . 31298 A1DA4 H12 . H12 . . H . . N . . . . . no . . . . . . . . . . . . . . 85 . 31298 A1DA4 H15 . H15 . . H . . N . . . . . no . . . . . . . . . . . . . . 86 . 31298 A1DA4 H16 . H16 . . H . . N . . . . . no . . . . . . . . . . . . . . 87 . 31298 A1DA4 H14 . H14 . . H . . N . . . . . no . . . . . . . . . . . . . . 88 . 31298 A1DA4 H18 . H18 . . H . . N . . . . . no . . . . . . . . . . . . . . 89 . 31298 A1DA4 H17 . H17 . . H . . N . . . . . no . . . . . . . . . . . . . . 90 . 31298 A1DA4 H20 . H20 . . H . . N . . . . . no . . . . . . . . . . . . . . 91 . 31298 A1DA4 H19 . H19 . . H . . N . . . . . no . . . . . . . . . . . . . . 92 . 31298 A1DA4 H21 . H21 . . H . . N . . . . . no . . . . . . . . . . . . . . 93 . 31298 A1DA4 H22 . H22 . . H . . N . . . . . no . . . . . . . . . . . . . . 94 . 31298 A1DA4 H24 . H24 . . H . . N . . . . . no . . . . . . . . . . . . . . 95 . 31298 A1DA4 H23 . H23 . . H . . N . . . . . no . . . . . . . . . . . . . . 96 . 31298 A1DA4 H26 . H26 . . H . . N . . . . . no . . . . . . . . . . . . . . 97 . 31298 A1DA4 H25 . H25 . . H . . N . . . . . no . . . . . . . . . . . . . . 98 . 31298 A1DA4 H28 . H28 . . H . . N . . . . . no . . . . . . . . . . . . . . 99 . 31298 A1DA4 H29 . H29 . . H . . N . . . . . no . . . . . . . . . . . . . . 100 . 31298 A1DA4 H27 . H27 . . H . . N . . . . . no . . . . . . . . . . . . . . 101 . 31298 A1DA4 H30 . H30 . . H . . N . . . . . no . . . . . . . . . . . . . . 102 . 31298 A1DA4 H31 . H31 . . H . . N . . . . . no . . . . . . . . . . . . . . 103 . 31298 A1DA4 H32 . H32 . . H . . N . . . . . no . . . . . . . . . . . . . . 104 . 31298 A1DA4 H34 . H34 . . H . . N . . . . . no . . . . . . . . . . . . . . 105 . 31298 A1DA4 H33 . H33 . . H . . N . . . . . no . . . . . . . . . . . . . . 106 . 31298 A1DA4 H35 . H35 . . H . . N . . . . . no . . . . . . . . . . . . . . 107 . 31298 A1DA4 H36 . H36 . . H . . N . . . . . no . . . . . . . . . . . . . . 108 . 31298 A1DA4 H39 . H39 . . H . . N . . . . . no . . . . . . . . . . . . . . 109 . 31298 A1DA4 H37 . H37 . . H . . N . . . . . no . . . . . . . . . . . . . . 110 . 31298 A1DA4 H38 . H38 . . H . . N . . . . . no . . . . . . . . . . . . . . 111 . 31298 A1DA4 H41 . H41 . . H . . N . . . . . no . . . . . . . . . . . . . . 112 . 31298 A1DA4 H42 . H42 . . H . . N . . . . . no . . . . . . . . . . . . . . 113 . 31298 A1DA4 H40 . H40 . . H . . N . . . . . no . . . . . . . . . . . . . . 114 . 31298 A1DA4 H43 . H43 . . H . . N . . . . . no . . . . . . . . . . . . . . 115 . 31298 A1DA4 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C19 N4 no N 40 . 31298 A1DA4 2 . DOUB N2 C13 yes N 41 . 31298 A1DA4 3 . SING N2 C12 yes N 42 . 31298 A1DA4 4 . SING C13 C4 yes N 43 . 31298 A1DA4 5 . SING N4 C18 no N 44 . 31298 A1DA4 6 . SING N4 C20 no N 45 . 31298 A1DA4 7 . SING O C22 no N 46 . 31298 A1DA4 8 . SING O C23 no N 47 . 31298 A1DA4 9 . SING N6 C22 no N 48 . 31298 A1DA4 10 . SING N6 C21 no N 49 . 31298 A1DA4 11 . SING C25 N7 no N 50 . 31298 A1DA4 12 . SING C24 C23 no N 51 . 31298 A1DA4 13 . SING C24 N7 no N 52 . 31298 A1DA4 14 . DOUB C22 O1 no N 53 . 31298 A1DA4 15 . DOUB C21 N5 yes N 54 . 31298 A1DA4 16 . SING C21 C27 yes N 55 . 31298 A1DA4 17 . SING C18 C17 no N 56 . 31298 A1DA4 18 . SING N5 C16 yes N 57 . 31298 A1DA4 19 . SING C17 N3 no N 58 . 31298 A1DA4 20 . DOUB C27 C14 yes N 59 . 31298 A1DA4 21 . SING N7 C26 no N 60 . 31298 A1DA4 22 . DOUB C12 C6 yes N 61 . 31298 A1DA4 23 . SING C16 N3 no N 62 . 31298 A1DA4 24 . DOUB C16 C15 yes N 63 . 31298 A1DA4 25 . SING C14 C15 yes N 64 . 31298 A1DA4 26 . SING C14 C3 yes N 65 . 31298 A1DA4 27 . SING C4 C3 no N 66 . 31298 A1DA4 28 . DOUB C4 C5 yes N 67 . 31298 A1DA4 29 . SING C15 C yes N 68 . 31298 A1DA4 30 . DOUB C3 C2 yes N 69 . 31298 A1DA4 31 . DOUB C C1 yes N 70 . 31298 A1DA4 32 . SING C2 C1 yes N 71 . 31298 A1DA4 33 . SING C6 C5 yes N 72 . 31298 A1DA4 34 . SING C6 N no N 73 . 31298 A1DA4 35 . SING N C11 no N 74 . 31298 A1DA4 36 . SING N C7 no N 75 . 31298 A1DA4 37 . SING C11 C10 no N 76 . 31298 A1DA4 38 . SING C7 C8 no N 77 . 31298 A1DA4 39 . SING C10 N1 no N 78 . 31298 A1DA4 40 . SING C8 N1 no N 79 . 31298 A1DA4 41 . SING N1 C9 no N 80 . 31298 A1DA4 42 . SING N3 H2 no N 81 . 31298 A1DA4 43 . SING C5 H3 no N 82 . 31298 A1DA4 44 . SING C7 H4 no N 83 . 31298 A1DA4 45 . SING C7 H5 no N 84 . 31298 A1DA4 46 . SING C8 H6 no N 85 . 31298 A1DA4 47 . SING C8 H7 no N 86 . 31298 A1DA4 48 . SING C1 H8 no N 87 . 31298 A1DA4 49 . SING C2 H9 no N 88 . 31298 A1DA4 50 . SING C H10 no N 89 . 31298 A1DA4 51 . SING N6 H12 no N 90 . 31298 A1DA4 52 . SING C9 H15 no N 91 . 31298 A1DA4 53 . SING C9 H16 no N 92 . 31298 A1DA4 54 . SING C9 H14 no N 93 . 31298 A1DA4 55 . SING C10 H18 no N 94 . 31298 A1DA4 56 . SING C10 H17 no N 95 . 31298 A1DA4 57 . SING C11 H20 no N 96 . 31298 A1DA4 58 . SING C11 H19 no N 97 . 31298 A1DA4 59 . SING C12 H21 no N 98 . 31298 A1DA4 60 . SING C13 H22 no N 99 . 31298 A1DA4 61 . SING C17 H24 no N 100 . 31298 A1DA4 62 . SING C17 H23 no N 101 . 31298 A1DA4 63 . SING C18 H26 no N 102 . 31298 A1DA4 64 . SING C18 H25 no N 103 . 31298 A1DA4 65 . SING C19 H28 no N 104 . 31298 A1DA4 66 . SING C19 H29 no N 105 . 31298 A1DA4 67 . SING C19 H27 no N 106 . 31298 A1DA4 68 . SING C20 H30 no N 107 . 31298 A1DA4 69 . SING C20 H31 no N 108 . 31298 A1DA4 70 . SING C20 H32 no N 109 . 31298 A1DA4 71 . SING C23 H34 no N 110 . 31298 A1DA4 72 . SING C23 H33 no N 111 . 31298 A1DA4 73 . SING C24 H35 no N 112 . 31298 A1DA4 74 . SING C24 H36 no N 113 . 31298 A1DA4 75 . SING C25 H39 no N 114 . 31298 A1DA4 76 . SING C25 H37 no N 115 . 31298 A1DA4 77 . SING C25 H38 no N 116 . 31298 A1DA4 78 . SING C26 H41 no N 117 . 31298 A1DA4 79 . SING C26 H42 no N 118 . 31298 A1DA4 80 . SING C26 H40 no N 119 . 31298 A1DA4 81 . SING C27 H43 no N 120 . 31298 A1DA4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31298 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 500 uM NA RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3'), 550 uM NA 1,3-diaminoisoquinoline derivative, 20 mM NA sodium phosphate, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 500 . . uM . . . . 31298 1 2 '1,3-diaminoisoquinoline derivative' 'natural abundance' . . . . . . 550 . . uM . . . . 31298 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 31298 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31298 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 500 uM NA RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3'), 550 uM NA 1,3-diaminoisoquinoline derivative, 20 mM sodium phosphate, 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*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 500 . . uM . . . . 31298 2 2 '1,3-diaminoisoquinoline derivative' 'natural abundance' . . . . . . 550 . . uM . . . . 31298 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 31298 2 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 31298 _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' 20 . mM 31298 1 pH 6.0 . pH 31298 1 pressure 1 . atm 31298 1 temperature 298 . K 31298 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31298 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 31298 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31298 1 'structure calculation' . 31298 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31298 _Software.ID 2 _Software.Type . _Software.Name Poky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 31298 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31298 2 'peak picking' . 31298 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31298 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31298 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31298 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 31298 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31298 _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 III' . 800 . . . 31298 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 31298 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31298 1 2 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31298 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31298 1 4 '2D NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31298 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 31298 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details '1% D6DMSO used for reference' 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 2 DMSO 'methyl protons' . . . . ppm 2.71 internal direct 1.0 . . . . . 31298 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 31298 _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 NOESY' . . . 31298 1 2 '2D TOCSY' . . . 31298 1 3 '2D DQF-COSY' . . . 31298 1 4 '2D NOESY' . . . 31298 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 5.631 . . 1 . . . . A 1 G H1' . 31298 1 2 . 1 . 1 1 1 G H2' H 1 4.885 . . 1 . . . . A 1 G H2' . 31298 1 3 . 1 . 1 1 1 G H3' H 1 4.691 . . 1 . . . . A 1 G H3' . 31298 1 4 . 1 . 1 1 1 G H4' H 1 4.432 . . 1 . . . . A 1 G H4' . 31298 1 5 . 1 . 1 1 1 G H5' H 1 4.073 . . . . . . . A 1 G H5' . 31298 1 6 . 1 . 1 1 1 G H5'' H 1 3.963 . . . . . . . A 1 G H5'' . 31298 1 7 . 1 . 1 1 1 G H8 H 1 7.964 . . 1 . . . . A 1 G H8 . 31298 1 8 . 1 . 1 2 2 A H1' H 1 6.008 . . 1 . . . . A 2 A H1' . 31298 1 9 . 1 . 1 2 2 A H2 H 1 7.774 . . 1 . . . . A 2 A H2 . 31298 1 10 . 1 . 1 2 2 A H2' H 1 4.599 . . 1 . . . . A 2 A H2' . 31298 1 11 . 1 . 1 2 2 A H3' H 1 4.769 . . 1 . . . . A 2 A H3' . 31298 1 12 . 1 . 1 2 2 A H4' H 1 4.296 . . 1 . . . . A 2 A H4' . 31298 1 13 . 1 . 1 2 2 A H8 H 1 8.106 . . 1 . . . . A 2 A H8 . 31298 1 14 . 1 . 1 3 3 C H1' H 1 5.357 . . 1 . . . . A 3 C H1' . 31298 1 15 . 1 . 1 3 3 C H2' H 1 4.409 . . 1 . . . . A 3 C H2' . 31298 1 16 . 1 . 1 3 3 C H3' H 1 4.507 . . 1 . . . . A 3 C H3' . 31298 1 17 . 1 . 1 3 3 C H5 H 1 5.166 . . 1 . . . . A 3 C H5 . 31298 1 18 . 1 . 1 3 3 C H5' H 1 4.135 . . . . . . . A 3 C H5' . 31298 1 19 . 1 . 1 3 3 C H6 H 1 7.498 . . 1 . . . . A 3 C H6 . 31298 1 20 . 1 . 1 4 4 A H1' H 1 5.842 . . 1 . . . . A 4 A H1' . 31298 1 21 . 1 . 1 4 4 A H2 H 1 6.954 . . 1 . . . . A 4 A H2 . 31298 1 22 . 1 . 1 4 4 A H2' H 1 4.653 . . 1 . . . . A 4 A H2' . 31298 1 23 . 1 . 1 4 4 A H3' H 1 4.715 . . 1 . . . . A 4 A H3' . 31298 1 24 . 1 . 1 4 4 A H4' H 1 4.527 . . 1 . . . . A 4 A H4' . 31298 1 25 . 1 . 1 4 4 A H5' H 1 4.181 . . . . . . . A 4 A H5' . 31298 1 26 . 1 . 1 4 4 A H8 H 1 7.889 . . 1 . . . . A 4 A H8 . 31298 1 27 . 1 . 1 5 5 G H1 H 1 11.567 . . 1 . . . . A 5 G H1 . 31298 1 28 . 1 . 1 5 5 G H1' H 1 5.505 . . 1 . . . . A 5 G H1' . 31298 1 29 . 1 . 1 5 5 G H2' H 1 4.450 . . 1 . . . . A 5 G H2' . 31298 1 30 . 1 . 1 5 5 G H3' H 1 4.510 . . 1 . . . . A 5 G H3' . 31298 1 31 . 1 . 1 5 5 G H5' H 1 4.092 . . . . . . . A 5 G H5' . 31298 1 32 . 1 . 1 5 5 G H8 H 1 7.104 . . 1 . . . . A 5 G H8 . 31298 1 33 . 1 . 1 6 6 C H1' H 1 5.380 . . 1 . . . . A 6 C H1' . 31298 1 34 . 1 . 1 6 6 C H2' H 1 4.379 . . 1 . . . . A 6 C H2' . 31298 1 35 . 1 . 1 6 6 C H3' H 1 4.304 . . 1 . . . . A 6 C H3' . 31298 1 36 . 1 . 1 6 6 C H5 H 1 5.014 . . 1 . . . . A 6 C H5 . 31298 1 37 . 1 . 1 6 6 C H5' H 1 4.066 . . . . . . . A 6 C H5' . 31298 1 38 . 1 . 1 6 6 C H6 H 1 7.277 . . 1 . . . . A 6 C H6 . 31298 1 39 . 1 . 1 7 7 U H3 H 1 10.313 . . 1 . . . . A 7 U H3 . 31298 1 40 . 1 . 1 7 7 U H5 H 1 5.310 . . 1 . . . . A 7 U H5 . 31298 1 41 . 1 . 1 7 7 U H6 H 1 7.523 . . 1 . . . . A 7 U H6 . 31298 1 42 . 1 . 1 8 8 G H1 H 1 13.293 . . 1 . . . . A 8 G H1 . 31298 1 43 . 1 . 1 8 8 G H1' H 1 5.802 . . 1 . . . . A 8 G H1' . 31298 1 44 . 1 . 1 8 8 G H2' H 1 4.649 . . 1 . . . . A 8 G H2' . 31298 1 45 . 1 . 1 8 8 G H3' H 1 4.451 . . 1 . . . . A 8 G H3' . 31298 1 46 . 1 . 1 8 8 G H5' H 1 4.168 . . . . . . . A 8 G H5' . 31298 1 47 . 1 . 1 8 8 G H8 H 1 7.593 . . 1 . . . . A 8 G H8 . 31298 1 48 . 1 . 1 9 9 C H1' H 1 5.568 . . 1 . . . . A 9 C H1' . 31298 1 49 . 1 . 1 9 9 C H2' H 1 4.644 . . 1 . . . . A 9 C H2' . 31298 1 50 . 1 . 1 9 9 C H3' H 1 4.442 . . 1 . . . . A 9 C H3' . 31298 1 51 . 1 . 1 9 9 C H5 H 1 5.366 . . 1 . . . . A 9 C H5 . 31298 1 52 . 1 . 1 9 9 C H5' H 1 4.189 . . . . . . . A 9 C H5' . 31298 1 53 . 1 . 1 9 9 C H6 H 1 7.779 . . 1 . . . . A 9 C H6 . 31298 1 54 . 1 . 1 10 10 U H1' H 1 5.463 . . 1 . . . . A 10 U H1' . 31298 1 55 . 1 . 1 10 10 U H2' H 1 4.713 . . 1 . . . . A 10 U H2' . 31298 1 56 . 1 . 1 10 10 U H3 H 1 13.605 . . 1 . . . . A 10 U H3 . 31298 1 57 . 1 . 1 10 10 U H3' H 1 4.578 . . 1 . . . . A 10 U H3' . 31298 1 58 . 1 . 1 10 10 U H5 H 1 5.388 . . 1 . . . . A 10 U H5 . 31298 1 59 . 1 . 1 10 10 U H6 H 1 7.837 . . 1 . . . . A 10 U H6 . 31298 1 60 . 1 . 1 11 11 G H1 H 1 12.513 . . 1 . . . . A 11 G H1 . 31298 1 61 . 1 . 1 11 11 G H1' H 1 5.714 . . 1 . . . . A 11 G H1' . 31298 1 62 . 1 . 1 11 11 G H2' H 1 4.593 . . 1 . . . . A 11 G H2' . 31298 1 63 . 1 . 1 11 11 G H3' H 1 4.503 . . 1 . . . . A 11 G H3' . 31298 1 64 . 1 . 1 11 11 G H8 H 1 7.704 . . 1 . . . . A 11 G H8 . 31298 1 65 . 1 . 1 12 12 U H1' H 1 5.425 . . 1 . . . . A 12 U H1' . 31298 1 66 . 1 . 1 12 12 U H2' H 1 4.259 . . 1 . . . . A 12 U H2' . 31298 1 67 . 1 . 1 12 12 U H3 H 1 14.424 . . 1 . . . . A 12 U H3 . 31298 1 68 . 1 . 1 12 12 U H3' H 1 4.511 . . 1 . . . . A 12 U H3' . 31298 1 69 . 1 . 1 12 12 U H5 H 1 5.043 . . 1 . . . . A 12 U H5 . 31298 1 70 . 1 . 1 12 12 U H5' H 1 4.105 . . . . . . . A 12 U H5' . 31298 1 71 . 1 . 1 12 12 U H6 H 1 7.734 . . 1 . . . . A 12 U H6 . 31298 1 72 . 1 . 1 13 13 C H1' H 1 5.770 . . 1 . . . . A 13 C H1' . 31298 1 73 . 1 . 1 13 13 C H2' H 1 4.026 . . 1 . . . . A 13 C H2' . 31298 1 74 . 1 . 1 13 13 C H3' H 1 4.210 . . 1 . . . . A 13 C H3' . 31298 1 75 . 1 . 1 13 13 C H4' H 1 4.483 . . 1 . . . . A 13 C H4' . 31298 1 76 . 1 . 1 13 13 C H5 H 1 5.568 . . 1 . . . . A 13 C H5 . 31298 1 77 . 1 . 1 13 13 C H6 H 1 7.675 . . 1 . . . . A 13 C H6 . 31298 1 78 . 3 . 2 1 1 A1DA4 H1 H 1 6.879 . . 1 . . . . B 101 A1DA4 H1 . 31298 1 79 . 3 . 2 1 1 A1DA4 H10 H 1 6.760 . . 1 . . . . B 101 A1DA4 H10 . 31298 1 80 . 3 . 2 1 1 A1DA4 H2 H 1 7.168 . . 1 . . . . B 101 A1DA4 H2 . 31298 1 81 . 3 . 2 1 1 A1DA4 H3 H 1 7.408 . . 1 . . . . B 101 A1DA4 H3 . 31298 1 stop_ save_