data_34879 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34879 _Entry.Title ; Solution structure of branaplam bound to the RNA duplex formed upon 5'-splice site recognition ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-20 _Entry.Accession_date 2023-11-20 _Entry.Last_release_date 2023-12-21 _Entry.Original_release_date 2023-12-21 _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 F. Malard F. . . . 34879 2 S. Campagne S. . . . 34879 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'RNA splicing correction' . 34879 SPLICING . 34879 'molecular glue' . 34879 'small molecule splicing modifier' . 34879 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34879 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 147 34879 '1H chemical shifts' 194 34879 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 . . 2024-02-28 . original BMRB . 34879 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8R63 'BMRB Entry Tracking System' 34879 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34879 _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 ; The diversity of splicing modifiers acting on A-1 bulged 5'-splice sites reveals rules for rational drug design ; _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 F. Malard F. . . . 34879 1 2 A. Wolter A. . . . 34879 1 3 J. Marquevielle J. . . . 34879 1 4 E. Morvan E. . . . 34879 1 5 A. Ecoutin A. . . . 34879 1 6 S. Ruedisser S. . . . 34879 1 7 F. Allain F. H. . . 34879 1 8 S. Campagne S. . . . 34879 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34879 _Assembly.ID 1 _Assembly.Name "RNA (5'-R(*AP*UP*AP*CP*(PSU)P*(PSU)P*AP*CP*CP*UP*G)-3'), RNA (5'-R(P*GP*GP*AP*GP*UP*AP*AP*GP*UP*CP*U)-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 . . . . . . 34879 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34879 1 3 unit_3 3 $entity_Y53 C B no . . . . . . 34879 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34879 _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 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AUACXXACCUG ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _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 3428.074 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details "Synthetic RNA mimicking the 5'-end of U1 snRNA" _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 . A . 34879 1 2 . U . 34879 1 3 . A . 34879 1 4 . C . 34879 1 5 . PSU . 34879 1 6 . PSU . 34879 1 7 . A . 34879 1 8 . C . 34879 1 9 . C . 34879 1 10 . U . 34879 1 11 . G . 34879 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 . A 1 1 34879 1 . U 2 2 34879 1 . A 3 3 34879 1 . C 4 4 34879 1 . PSU 5 5 34879 1 . PSU 6 6 34879 1 . A 7 7 34879 1 . C 8 8 34879 1 . C 9 9 34879 1 . U 10 10 34879 1 . G 11 11 34879 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34879 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGAGUAAGUCU ; _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3547.162 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details "synthetic RNA corresponding to the 5'-splice site of SMN2 exon 7" _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 12 G . 34879 2 2 13 G . 34879 2 3 14 A . 34879 2 4 15 G . 34879 2 5 16 U . 34879 2 6 17 A . 34879 2 7 18 A . 34879 2 8 19 G . 34879 2 9 20 U . 34879 2 10 21 C . 34879 2 11 22 U . 34879 2 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 34879 2 . G 2 2 34879 2 . A 3 3 34879 2 . G 4 4 34879 2 . U 5 5 34879 2 . A 6 6 34879 2 . A 7 7 34879 2 . G 8 8 34879 2 . U 9 9 34879 2 . C 10 10 34879 2 . U 11 11 34879 2 stop_ save_ save_entity_Y53 _Entity.Sf_category entity _Entity.Sf_framecode entity_Y53 _Entity.Entry_ID 34879 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_Y53 _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 393.482 _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 Y53 . 34879 3 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 34879 _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 . . . . . . . . . . . . . 34879 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34879 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 34879 _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' . . . . . . . . . . . . . . . . 34879 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34879 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PSU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PSU _Chem_comp.Entry_ID 34879 _Chem_comp.ID PSU _Chem_comp.Provenance PDB _Chem_comp.Name PSEUDOURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code PSU _Chem_comp.PDB_code PSU _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 U _Chem_comp.Three_letter_code PSU _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/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 U _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 'C9 H13 N2 O9 P' _Chem_comp.Formula_weight 324.181 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EVV _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 C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 34879 PSU C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34879 PSU ; InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1 ; InChI InChI 1.03 34879 PSU MOBMOJGXNHLLIR-GBNDHIKLSA-N InChIKey InChI 1.03 34879 PSU O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O SMILES ACDLabs 10.04 34879 PSU O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 34879 PSU O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O SMILES CACTVS 3.341 34879 PSU 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 (1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol 'SYSTEMATIC NAME' ACDLabs 10.04 34879 PSU '[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34879 PSU 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 45.951 . -8.341 . 4.943 . -0.870 1.101 4.517 1 . 34879 PSU C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 46.362 . -7.425 . 4.009 . -1.587 -0.035 4.567 2 . 34879 PSU N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 47.688 . -7.503 . 3.694 . -1.510 -0.946 3.580 3 . 34879 PSU C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 48.598 . -8.394 . 4.227 . -0.710 -0.728 2.516 4 . 34879 PSU C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 48.053 . -9.304 . 5.200 . 0.053 0.461 2.453 5 . 34879 PSU C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 46.756 . -9.231 . 5.507 . -0.043 1.357 3.458 6 . 34879 PSU O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 45.614 . -6.612 . 3.505 . -2.316 -0.243 5.518 7 . 34879 PSU O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 49.766 . -8.353 . 3.851 . -0.639 -1.552 1.621 8 . 34879 PSU C1' C1' C1' C1* . C . . S 0 . . . 1 N N . . . . 49.020 . -10.144 . 6.016 . 0.959 0.726 1.278 9 . 34879 PSU C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 49.879 . -9.330 . 6.985 . 2.031 -0.380 1.165 10 . 34879 PSU O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 51.185 . -9.867 . 7.050 . 3.261 0.048 1.751 11 . 34879 PSU C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 49.121 . -9.511 . 8.293 . 2.199 -0.585 -0.357 12 . 34879 PSU C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 48.635 . -10.947 . 8.182 . 1.208 0.418 -0.986 13 . 34879 PSU O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 50.001 . -9.367 . 9.401 . 3.537 -0.286 -0.758 14 . 34879 PSU O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 48.275 . -11.076 . 6.785 . 0.217 0.649 0.042 15 . 34879 PSU C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 47.442 . -11.306 . 9.040 . 0.553 -0.178 -2.233 16 . 34879 PSU O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 46.269 . -10.652 . 8.557 . -0.409 0.741 -2.751 17 . 34879 PSU P P P P . P . . N 0 . . . 1 N N . . . . 44.869 . -10.863 . 9.283 . -1.056 0.052 -4.055 18 . 34879 PSU OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 43.953 . -9.768 . 8.868 . -1.701 -1.222 -3.670 19 . 34879 PSU OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 45.141 . -11.096 . 10.723 . -2.156 1.039 -4.694 20 . 34879 PSU OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . 44.318 . -12.244 . 8.663 . 0.099 -0.236 -5.138 21 . 34879 PSU HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 45.171 . -8.856 . 4.535 . -0.940 1.745 5.239 22 . 34879 PSU HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 48.028 . -6.837 . 2.999 . -2.033 -1.761 3.631 23 . 34879 PSU H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 46.335 . -9.928 . 6.250 . 0.529 2.273 3.426 24 . 34879 PSU H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 49.706 . -10.634 . 5.286 . 1.432 1.703 1.377 25 . 34879 PSU H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 50.019 . -8.260 . 6.703 . 1.683 -1.298 1.638 26 . 34879 PSU HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 51.718 . -9.361 . 7.651 . 3.905 -0.656 1.596 27 . 34879 PSU H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 48.304 . -8.768 . 8.449 . 1.936 -1.606 -0.635 28 . 34879 PSU H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 49.434 . -11.635 . 8.543 . 1.720 1.348 -1.235 29 . 34879 PSU HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N Y . . . . 49.528 . -9.479 . 10.217 . 4.111 -0.924 -0.312 30 . 34879 PSU H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 47.301 . -12.409 . 9.115 . 1.315 -0.369 -2.987 31 . 34879 PSU H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 47.625 . -11.088 . 10.118 . 0.058 -1.113 -1.971 32 . 34879 PSU HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 44.305 . -11.222 . 11.156 . -2.517 0.589 -5.470 33 . 34879 PSU HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 43.482 . -12.370 . 9.096 . 0.493 0.617 -5.361 34 . 34879 PSU 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 N1 C2 N N 1 . 34879 PSU 2 . SING N1 C6 N N 2 . 34879 PSU 3 . SING N1 HN1 N N 3 . 34879 PSU 4 . SING C2 N3 N N 4 . 34879 PSU 5 . DOUB C2 O2 N N 5 . 34879 PSU 6 . SING N3 C4 N N 6 . 34879 PSU 7 . SING N3 HN3 N N 7 . 34879 PSU 8 . SING C4 C5 N N 8 . 34879 PSU 9 . DOUB C4 O4 N N 9 . 34879 PSU 10 . DOUB C5 C6 N N 10 . 34879 PSU 11 . SING C5 C1' N N 11 . 34879 PSU 12 . SING C6 H6 N N 12 . 34879 PSU 13 . SING C1' C2' N N 13 . 34879 PSU 14 . SING C1' O4' N N 14 . 34879 PSU 15 . SING C1' H1' N N 15 . 34879 PSU 16 . SING C2' O2' N N 16 . 34879 PSU 17 . SING C2' C3' N N 17 . 34879 PSU 18 . SING C2' H2' N N 18 . 34879 PSU 19 . SING O2' HO2' N N 19 . 34879 PSU 20 . SING C3' C4' N N 20 . 34879 PSU 21 . SING C3' O3' N N 21 . 34879 PSU 22 . SING C3' H3' N N 22 . 34879 PSU 23 . SING C4' O4' N N 23 . 34879 PSU 24 . SING C4' C5' N N 24 . 34879 PSU 25 . SING C4' H4' N N 25 . 34879 PSU 26 . SING O3' HO3' N N 26 . 34879 PSU 27 . SING C5' O5' N N 27 . 34879 PSU 28 . SING C5' H5' N N 28 . 34879 PSU 29 . SING C5' H5'' N N 29 . 34879 PSU 30 . SING O5' P N N 30 . 34879 PSU 31 . DOUB P OP1 N N 31 . 34879 PSU 32 . SING P OP2 N N 32 . 34879 PSU 33 . SING P OP3 N N 33 . 34879 PSU 34 . SING OP2 HOP2 N N 34 . 34879 PSU 35 . SING OP3 HOP3 N N 35 . 34879 PSU stop_ save_ save_chem_comp_Y53 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_Y53 _Chem_comp.Entry_ID 34879 _Chem_comp.ID Y53 _Chem_comp.Provenance . _Chem_comp.Name 5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code Y53 _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 'C22 H27 N5 O2' _Chem_comp.Formula_weight 393.482 _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 C3 . C3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 179 . 34879 Y53 C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 180 . 34879 Y53 C1 . C1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 181 . 34879 Y53 C6 . C6 . . C . . N . . . . . yes . . . . . . . . . . . . . . 182 . 34879 Y53 C10 . C10 . . C . . N . . . . . yes . . . . . . . . . . . . . . 183 . 34879 Y53 C28 . C28 . . C . . N . . . . . no . . . . . . . . . . . . . . 184 . 34879 Y53 C24 . C24 . . C . . N . . . . . no . . . . . . . . . . . . . . 185 . 34879 Y53 C25 . C25 . . C . . N . . . . . no . . . . . . . . . . . . . . 186 . 34879 Y53 C16 . C16 . . C . . N . . . . . yes . . . . . . . . . . . . . . 187 . 34879 Y53 C26 . C26 . . C . . N . . . . . no . . . . . . . . . . . . . . 188 . 34879 Y53 C27 . C27 . . C . . N . . . . . no . . . . . . . . . . . . . . 189 . 34879 Y53 C8 . C8 . . C . . N . . . . . yes . . . . . . . . . . . . . . 190 . 34879 Y53 C11 . C11 . . C . . N . . . . . yes . . . . . . . . . . . . . . 191 . 34879 Y53 C9 . C9 . . C . . N . . . . . yes . . . . . . . . . . . . . . 192 . 34879 Y53 C12 . C12 . . C . . N . . . . . yes . . . . . . . . . . . . . . 193 . 34879 Y53 N21 . N21 . . N . . N . . . . . no . . . . . . . . . . . . . . 194 . 34879 Y53 N4 . N4 . . N . . N . . . . . yes . . . . . . . . . . . . . . 195 . 34879 Y53 N5 . N5 . . N . . N . . . . . yes . . . . . . . . . . . . . . 196 . 34879 Y53 C7 . C7 . . C . . N . . . . . yes . . . . . . . . . . . . . . 197 . 34879 Y53 N13 . N13 . . N . . N . . . . . yes . . . . . . . . . . . . . . 198 . 34879 Y53 N14 . N14 . . N . . N . . . . . yes . . . . . . . . . . . . . . 199 . 34879 Y53 C15 . C15 . . C . . N . . . . . yes . . . . . . . . . . . . . . 200 . 34879 Y53 C17 . C17 . . C . . N . . . . . yes . . . . . . . . . . . . . . 201 . 34879 Y53 O18 . O18 . . O . . N . . . . . no . . . . . . . . . . . . . . 202 . 34879 Y53 C19 . C19 . . C . . N . . . . . no . . . . . . . . . . . . . . 203 . 34879 Y53 C20 . C20 . . C . . N . . . . . no . . . . . . . . . . . . . . 204 . 34879 Y53 C22 . C22 . . C . . N . . . . . no . . . . . . . . . . . . . . 205 . 34879 Y53 C23 . C23 . . C . . N . . . . . no . . . . . . . . . . . . . . 206 . 34879 Y53 O29 . O29 . . O . . N . . . . . no . . . . . . . . . . . . . . 207 . 34879 Y53 H3 . H3 . . H . . N . . . . . no . . . . . . . . . . . . . . 208 . 34879 Y53 H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 209 . 34879 Y53 H10 . H10 . . H . . N . . . . . no . . . . . . . . . . . . . . 210 . 34879 Y53 H28B . H28B . . H . . N . . . . . no . . . . . . . . . . . . . . 211 . 34879 Y53 H28A . H28A . . H . . N . . . . . no . . . . . . . . . . . . . . 212 . 34879 Y53 H28C . H28C . . H . . N . . . . . no . . . . . . . . . . . . . . 213 . 34879 Y53 H24 . H24 . . H . . N . . . . . no . . . . . . . . . . . . . . 214 . 34879 Y53 H25C . H25C . . H . . N . . . . . no . . . . . . . . . . . . . . 215 . 34879 Y53 H25B . H25B . . H . . N . . . . . no . . . . . . . . . . . . . . 216 . 34879 Y53 H25A . H25A . . H . . N . . . . . no . . . . . . . . . . . . . . 217 . 34879 Y53 H16 . H16 . . H . . N . . . . . no . . . . . . . . . . . . . . 218 . 34879 Y53 H26B . H26B . . H . . N . . . . . no . . . . . . . . . . . . . . 219 . 34879 Y53 H26A . H26A . . H . . N . . . . . no . . . . . . . . . . . . . . 220 . 34879 Y53 H26C . H26C . . H . . N . . . . . no . . . . . . . . . . . . . . 221 . 34879 Y53 H27A . H27A . . H . . N . . . . . no . . . . . . . . . . . . . . 222 . 34879 Y53 H27C . H27C . . H . . N . . . . . no . . . . . . . . . . . . . . 223 . 34879 Y53 H27B . H27B . . H . . N . . . . . no . . . . . . . . . . . . . . 224 . 34879 Y53 H8 . H8 . . H . . N . . . . . no . . . . . . . . . . . . . . 225 . 34879 Y53 H21A . H21A . . H . . N . . . . . no . . . . . . . . . . . . . . 226 . 34879 Y53 H5 . H5 . . H . . N . . . . . no . . . . . . . . . . . . . . 227 . 34879 Y53 H7 . H7 . . H . . N . . . . . no . . . . . . . . . . . . . . 228 . 34879 Y53 H17 . H17 . . H . . N . . . . . no . . . . . . . . . . . . . . 229 . 34879 Y53 H19B . H19B . . H . . N . . . . . no . . . . . . . . . . . . . . 230 . 34879 Y53 H19A . H19A . . H . . N . . . . . no . . . . . . . . . . . . . . 231 . 34879 Y53 H23B . H23B . . H . . N . . . . . no . . . . . . . . . . . . . . 232 . 34879 Y53 H23A . H23A . . H . . N . . . . . no . . . . . . . . . . . . . . 233 . 34879 Y53 H29 . H29 . . H . . N . . . . . no . . . . . . . . . . . . . . 234 . 34879 Y53 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 N4 N5 yes N 186 . 34879 Y53 2 . DOUB N4 C3 yes N 187 . 34879 Y53 3 . SING N5 C1 yes N 188 . 34879 Y53 4 . SING C3 C2 yes N 189 . 34879 Y53 5 . DOUB C1 C2 yes N 190 . 34879 Y53 6 . SING C2 C9 no N 191 . 34879 Y53 7 . DOUB C9 C8 yes N 192 . 34879 Y53 8 . SING C9 C10 yes N 193 . 34879 Y53 9 . SING C8 C7 yes N 194 . 34879 Y53 10 . DOUB C10 C11 yes N 195 . 34879 Y53 11 . DOUB C7 C6 yes N 196 . 34879 Y53 12 . SING C11 C6 yes N 197 . 34879 Y53 13 . SING C11 O29 no N 198 . 34879 Y53 14 . SING C6 C15 no N 199 . 34879 Y53 15 . DOUB C15 C16 yes N 200 . 34879 Y53 16 . SING C15 N14 yes N 201 . 34879 Y53 17 . SING C16 C17 yes N 202 . 34879 Y53 18 . DOUB N14 N13 yes N 203 . 34879 Y53 19 . DOUB C17 C12 yes N 204 . 34879 Y53 20 . SING N13 C12 yes N 205 . 34879 Y53 21 . SING C12 O18 no N 206 . 34879 Y53 22 . SING O18 C24 no N 207 . 34879 Y53 23 . SING C24 C19 no N 208 . 34879 Y53 24 . SING C24 C23 no N 209 . 34879 Y53 25 . SING C19 C20 no N 210 . 34879 Y53 26 . SING C23 C22 no N 211 . 34879 Y53 27 . SING C26 C20 no N 212 . 34879 Y53 28 . SING C20 C25 no N 213 . 34879 Y53 29 . SING C20 N21 no N 214 . 34879 Y53 30 . SING C22 C28 no N 215 . 34879 Y53 31 . SING C22 N21 no N 216 . 34879 Y53 32 . SING C22 C27 no N 217 . 34879 Y53 33 . SING C3 H3 no N 218 . 34879 Y53 34 . SING C1 H1 no N 219 . 34879 Y53 35 . SING C10 H10 no N 220 . 34879 Y53 36 . SING C28 H28B no N 221 . 34879 Y53 37 . SING C28 H28A no N 222 . 34879 Y53 38 . SING C28 H28C no N 223 . 34879 Y53 39 . SING C24 H24 no N 224 . 34879 Y53 40 . SING C25 H25C no N 225 . 34879 Y53 41 . SING C25 H25B no N 226 . 34879 Y53 42 . SING C25 H25A no N 227 . 34879 Y53 43 . SING C16 H16 no N 228 . 34879 Y53 44 . SING C26 H26B no N 229 . 34879 Y53 45 . SING C26 H26A no N 230 . 34879 Y53 46 . SING C26 H26C no N 231 . 34879 Y53 47 . SING C27 H27A no N 232 . 34879 Y53 48 . SING C27 H27C no N 233 . 34879 Y53 49 . SING C27 H27B no N 234 . 34879 Y53 50 . SING C8 H8 no N 235 . 34879 Y53 51 . SING N21 H21A no N 236 . 34879 Y53 52 . SING N5 H5 no N 237 . 34879 Y53 53 . SING C7 H7 no N 238 . 34879 Y53 54 . SING C17 H17 no N 239 . 34879 Y53 55 . SING C19 H19B no N 240 . 34879 Y53 56 . SING C19 H19A no N 241 . 34879 Y53 57 . SING C23 H23B no N 242 . 34879 Y53 58 . SING C23 H23A no N 243 . 34879 Y53 59 . SING O29 H29 no N 244 . 34879 Y53 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34879 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.001 M unlabled RNA duplex, 0.001 M unlabled Branaplam, 0.01 M unlabled MES, 0.05 M unlabled NaCl, 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 duplex, unit_1' 'natural abundance' . . 1 $entity_1 . . 0.001 . . M . . . . 34879 1 2 'RNA duplex, unit_2' 'natural abundance' . . 2 $entity_2 . . 0.001 . . M . . . . 34879 1 3 Branaplam 'natural abundance' . . . . . . 0.001 . . M . . . . 34879 1 4 MES 'natural abundance' . . . . . . 0.01 . . M . . . . 34879 1 5 NaCl 'natural abundance' . . . . . . 0.05 . . M . . . . 34879 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 34879 _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 34879 1 pH 5.5 . pH 34879 1 pressure 1 . atm 34879 1 temperature 293 . K 34879 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34879 _Software.ID 1 _Software.Type . _Software.Name AmberTools _Software.Version 2023 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case D' . . 34879 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34879 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34879 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34879 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34879 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34879 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34879 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34879 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34879 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34879 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34879 4 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 34879 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 34879 _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 HD' . 900 . . . 34879 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 34879 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34879 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34879 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34879 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 34879 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34879 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34879 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 34879 _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 NOESY' . . . 34879 1 2 '2D 1H-13C HSQC aliphatic' . . . 34879 1 3 '2D 1H-13C HSQC aromatic' . . . 34879 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 A H1' H 1 5.806 0.020 . 1 . . . . A 1 A H1' . 34879 1 2 . 1 . 1 1 1 A H2 H 1 7.976 0.020 . 1 . . . . A 1 A H2 . 34879 1 3 . 1 . 1 1 1 A H2' H 1 4.644 0.020 . 1 . . . . A 1 A H2' . 34879 1 4 . 1 . 1 1 1 A H3' H 1 4.676 0.020 . 1 . . . . A 1 A H3' . 34879 1 5 . 1 . 1 1 1 A H4' H 1 4.254 0.020 . 1 . . . . A 1 A H4' . 34879 1 6 . 1 . 1 1 1 A H5' H 1 3.857 0.020 . 2 . . . . A 1 A H5' . 34879 1 7 . 1 . 1 1 1 A H5'' H 1 3.792 0.020 . 2 . . . . A 1 A H5'' . 34879 1 8 . 1 . 1 1 1 A H8 H 1 8.105 0.020 . 1 . . . . A 1 A H8 . 34879 1 9 . 1 . 1 1 1 A C1' C 13 90.942 0.3 . 1 . . . . A 1 A C1' . 34879 1 10 . 1 . 1 1 1 A C2 C 13 153.152 0.3 . 1 . . . . A 1 A C2 . 34879 1 11 . 1 . 1 1 1 A C2' C 13 76.118 0.3 . 1 . . . . A 1 A C2' . 34879 1 12 . 1 . 1 1 1 A C3' C 13 77.222 0.3 . 1 . . . . A 1 A C3' . 34879 1 13 . 1 . 1 1 1 A C4' C 13 87.066 0.3 . 1 . . . . A 1 A C4' . 34879 1 14 . 1 . 1 1 1 A C5' C 13 63.435 0.3 . 1 . . . . A 1 A C5' . 34879 1 15 . 1 . 1 1 1 A C8 C 13 143.117 0.3 . 1 . . . . A 1 A C8 . 34879 1 16 . 1 . 1 2 2 U H1' H 1 5.932 0.020 . 1 . . . . A 2 U H1' . 34879 1 17 . 1 . 1 2 2 U H2' H 1 4.482 0.020 . 1 . . . . A 2 U H2' . 34879 1 18 . 1 . 1 2 2 U H3' H 1 4.619 0.020 . 1 . . . . A 2 U H3' . 34879 1 19 . 1 . 1 2 2 U H4' H 1 4.477 0.020 . 1 . . . . A 2 U H4' . 34879 1 20 . 1 . 1 2 2 U H5 H 1 5.813 0.020 . 1 . . . . A 2 U H5 . 34879 1 21 . 1 . 1 2 2 U H5' H 1 4.297 0.020 . 2 . . . . A 2 U H5' . 34879 1 22 . 1 . 1 2 2 U H5'' H 1 4.208 0.020 . 2 . . . . A 2 U H5'' . 34879 1 23 . 1 . 1 2 2 U H6 H 1 7.884 0.020 . 1 . . . . A 2 U H6 . 34879 1 24 . 1 . 1 2 2 U C1' C 13 90.469 0.3 . 1 . . . . A 2 U C1' . 34879 1 25 . 1 . 1 2 2 U C2' C 13 75.298 0.3 . 1 . . . . A 2 U C2' . 34879 1 26 . 1 . 1 2 2 U C3' C 13 75.452 0.3 . 1 . . . . A 2 U C3' . 34879 1 27 . 1 . 1 2 2 U C4' C 13 81.798 0.3 . 1 . . . . A 2 U C4' . 34879 1 28 . 1 . 1 2 2 U C5 C 13 104.932 0.3 . 1 . . . . A 2 U C5 . 34879 1 29 . 1 . 1 2 2 U C5' C 13 67.294 0.3 . 1 . . . . A 2 U C5' . 34879 1 30 . 1 . 1 2 2 U C6 C 13 143.359 0.3 . 1 . . . . A 2 U C6 . 34879 1 31 . 1 . 1 3 3 A H1' H 1 5.750 0.020 . 1 . . . . A 3 A H1' . 34879 1 32 . 1 . 1 3 3 A H2 H 1 7.829 0.020 . 1 . . . . A 3 A H2 . 34879 1 33 . 1 . 1 3 3 A H2' H 1 4.671 0.020 . 1 . . . . A 3 A H2' . 34879 1 34 . 1 . 1 3 3 A H3' H 1 4.611 0.020 . 1 . . . . A 3 A H3' . 34879 1 35 . 1 . 1 3 3 A H4' H 1 4.529 0.020 . 1 . . . . A 3 A H4' . 34879 1 36 . 1 . 1 3 3 A H5' H 1 4.213 0.020 . 2 . . . . A 3 A H5' . 34879 1 37 . 1 . 1 3 3 A H5'' H 1 4.449 0.020 . 2 . . . . A 3 A H5'' . 34879 1 38 . 1 . 1 3 3 A H8 H 1 8.272 0.020 . 1 . . . . A 3 A H8 . 34879 1 39 . 1 . 1 3 3 A C1' C 13 92.464 0.3 . 1 . . . . A 3 A C1' . 34879 1 40 . 1 . 1 3 3 A C2 C 13 153.529 0.3 . 1 . . . . A 3 A C2 . 34879 1 41 . 1 . 1 3 3 A C2' C 13 75.240 0.3 . 1 . . . . A 3 A C2' . 34879 1 42 . 1 . 1 3 3 A C3' C 13 73.431 0.3 . 1 . . . . A 3 A C3' . 34879 1 43 . 1 . 1 3 3 A C4' C 13 82.110 0.3 . 1 . . . . A 3 A C4' . 34879 1 44 . 1 . 1 3 3 A C5' C 13 66.021 0.3 . 1 . . . . A 3 A C5' . 34879 1 45 . 1 . 1 3 3 A C8 C 13 140.564 0.3 . 1 . . . . A 3 A C8 . 34879 1 46 . 1 . 1 4 4 C H1' H 1 5.464 0.020 . 1 . . . . A 4 C H1' . 34879 1 47 . 1 . 1 4 4 C H2' H 1 4.649 0.020 . 1 . . . . A 4 C H2' . 34879 1 48 . 1 . 1 4 4 C H3' H 1 4.476 0.020 . 1 . . . . A 4 C H3' . 34879 1 49 . 1 . 1 4 4 C H4' H 1 4.425 0.020 . 1 . . . . A 4 C H4' . 34879 1 50 . 1 . 1 4 4 C H5 H 1 5.266 0.020 . 1 . . . . A 4 C H5 . 34879 1 51 . 1 . 1 4 4 C H5' H 1 4.402 0.020 . 2 . . . . A 4 C H5' . 34879 1 52 . 1 . 1 4 4 C H5'' H 1 4.090 0.020 . 2 . . . . A 4 C H5'' . 34879 1 53 . 1 . 1 4 4 C H6 H 1 7.520 0.020 . 1 . . . . A 4 C H6 . 34879 1 54 . 1 . 1 4 4 C C1' C 13 93.572 0.3 . 1 . . . . A 4 C C1' . 34879 1 55 . 1 . 1 4 4 C C2' C 13 74.864 0.3 . 1 . . . . A 4 C C2' . 34879 1 56 . 1 . 1 4 4 C C3' C 13 72.312 0.3 . 1 . . . . A 4 C C3' . 34879 1 57 . 1 . 1 4 4 C C4' C 13 82.972 0.3 . 1 . . . . A 4 C C4' . 34879 1 58 . 1 . 1 4 4 C C5 C 13 97.125 0.3 . 1 . . . . A 4 C C5 . 34879 1 59 . 1 . 1 4 4 C C5' C 13 65.382 0.3 . 1 . . . . A 4 C C5' . 34879 1 60 . 1 . 1 4 4 C C6 C 13 141.088 0.3 . 1 . . . . A 4 C C6 . 34879 1 61 . 1 . 1 5 5 PSU H1' H 1 4.810 0.020 . 1 . . . . A 5 PSU H1' . 34879 1 62 . 1 . 1 5 5 PSU H2' H 1 4.576 0.020 . 1 . . . . A 5 PSU H2' . 34879 1 63 . 1 . 1 5 5 PSU H3' H 1 4.487 0.020 . 1 . . . . A 5 PSU H3' . 34879 1 64 . 1 . 1 5 5 PSU H4' H 1 4.229 0.020 . 1 . . . . A 5 PSU H4' . 34879 1 65 . 1 . 1 5 5 PSU H5' H 1 4.425 0.020 . 2 . . . . A 5 PSU H5' . 34879 1 66 . 1 . 1 5 5 PSU H5'' H 1 4.025 0.020 . 2 . . . . A 5 PSU H5'' . 34879 1 67 . 1 . 1 5 5 PSU H6 H 1 7.423 0.020 . 1 . . . . A 5 PSU H6 . 34879 1 68 . 1 . 1 5 5 PSU C1' C 13 82.842 0.3 . 1 . . . . A 5 PSU C1' . 34879 1 69 . 1 . 1 5 5 PSU C2' C 13 75.149 0.3 . 1 . . . . A 5 PSU C2' . 34879 1 70 . 1 . 1 5 5 PSU C3' C 13 74.570 0.3 . 1 . . . . A 5 PSU C3' . 34879 1 71 . 1 . 1 5 5 PSU C4' C 13 79.517 0.3 . 1 . . . . A 5 PSU C4' . 34879 1 72 . 1 . 1 5 5 PSU C5' C 13 65.464 0.3 . 1 . . . . A 5 PSU C5' . 34879 1 73 . 1 . 1 5 5 PSU C6 C 13 140.776 0.3 . 1 . . . . A 5 PSU C6 . 34879 1 74 . 1 . 1 5 5 PSU HN3 H 1 10.504 0.020 . 1 . . . . A 5 PSU HN3 . 34879 1 75 . 1 . 1 6 6 PSU H1' H 1 4.745 0.020 . 1 . . . . A 6 PSU H1' . 34879 1 76 . 1 . 1 6 6 PSU H2' H 1 4.594 0.020 . 1 . . . . A 6 PSU H2' . 34879 1 77 . 1 . 1 6 6 PSU H3' H 1 4.481 0.020 . 1 . . . . A 6 PSU H3' . 34879 1 78 . 1 . 1 6 6 PSU H4' H 1 4.272 0.020 . 1 . . . . A 6 PSU H4' . 34879 1 79 . 1 . 1 6 6 PSU H5' H 1 4.422 0.020 . 2 . . . . A 6 PSU H5' . 34879 1 80 . 1 . 1 6 6 PSU H5'' H 1 4.054 0.020 . 2 . . . . A 6 PSU H5'' . 34879 1 81 . 1 . 1 6 6 PSU H6 H 1 7.492 0.020 . 1 . . . . A 6 PSU H6 . 34879 1 82 . 1 . 1 6 6 PSU C1' C 13 82.654 0.3 . 1 . . . . A 6 PSU C1' . 34879 1 83 . 1 . 1 6 6 PSU C2' C 13 75.259 0.3 . 1 . . . . A 6 PSU C2' . 34879 1 84 . 1 . 1 6 6 PSU C3' C 13 75.097 0.3 . 1 . . . . A 6 PSU C3' . 34879 1 85 . 1 . 1 6 6 PSU C4' C 13 79.517 0.3 . 1 . . . . A 6 PSU C4' . 34879 1 86 . 1 . 1 6 6 PSU C5' C 13 66.214 0.3 . 1 . . . . A 6 PSU C5' . 34879 1 87 . 1 . 1 6 6 PSU C6 C 13 140.819 0.3 . 1 . . . . A 6 PSU C6 . 34879 1 88 . 1 . 1 6 6 PSU HN3 H 1 10.784 0.020 . 1 . . . . A 6 PSU HN3 . 34879 1 89 . 1 . 1 7 7 A H1' H 1 5.918 0.020 . 1 . . . . A 7 A H1' . 34879 1 90 . 1 . 1 7 7 A H2 H 1 7.035 0.020 . 1 . . . . A 7 A H2 . 34879 1 91 . 1 . 1 7 7 A H2' H 1 4.649 0.020 . 1 . . . . A 7 A H2' . 34879 1 92 . 1 . 1 7 7 A H3' H 1 4.666 0.020 . 1 . . . . A 7 A H3' . 34879 1 93 . 1 . 1 7 7 A H4' H 1 4.398 0.020 . 1 . . . . A 7 A H4' . 34879 1 94 . 1 . 1 7 7 A H5' H 1 4.390 0.020 . 2 . . . . A 7 A H5' . 34879 1 95 . 1 . 1 7 7 A H5'' H 1 4.117 0.020 . 2 . . . . A 7 A H5'' . 34879 1 96 . 1 . 1 7 7 A H8 H 1 8.087 0.020 . 1 . . . . A 7 A H8 . 34879 1 97 . 1 . 1 7 7 A C1' C 13 92.531 0.3 . 1 . . . . A 7 A C1' . 34879 1 98 . 1 . 1 7 7 A C2 C 13 152.964 0.3 . 1 . . . . A 7 A C2 . 34879 1 99 . 1 . 1 7 7 A C2' C 13 72.130 0.3 . 1 . . . . A 7 A C2' . 34879 1 100 . 1 . 1 7 7 A C3' C 13 72.166 0.3 . 1 . . . . A 7 A C3' . 34879 1 101 . 1 . 1 7 7 A C4' C 13 83.080 0.3 . 1 . . . . A 7 A C4' . 34879 1 102 . 1 . 1 7 7 A C5' C 13 66.439 0.3 . 1 . . . . A 7 A C5' . 34879 1 103 . 1 . 1 7 7 A C8 C 13 139.566 0.3 . 1 . . . . A 7 A C8 . 34879 1 104 . 1 . 1 8 8 C H1' H 1 5.282 0.020 . 1 . . . . A 8 C H1' . 34879 1 105 . 1 . 1 8 8 C H2' H 1 4.458 0.020 . 1 . . . . A 8 C H2' . 34879 1 106 . 1 . 1 8 8 C H3' H 1 4.234 0.020 . 1 . . . . A 8 C H3' . 34879 1 107 . 1 . 1 8 8 C H4' H 1 4.327 0.020 . 1 . . . . A 8 C H4' . 34879 1 108 . 1 . 1 8 8 C H5 H 1 5.120 0.020 . 1 . . . . A 8 C H5 . 34879 1 109 . 1 . 1 8 8 C H5' H 1 4.009 0.020 . 2 . . . . A 8 C H5' . 34879 1 110 . 1 . 1 8 8 C H5'' H 1 4.504 0.020 . 2 . . . . A 8 C H5'' . 34879 1 111 . 1 . 1 8 8 C H6 H 1 7.321 0.020 . 1 . . . . A 8 C H6 . 34879 1 112 . 1 . 1 8 8 C C1' C 13 93.559 0.3 . 1 . . . . A 8 C C1' . 34879 1 113 . 1 . 1 8 8 C C2' C 13 75.310 0.3 . 1 . . . . A 8 C C2' . 34879 1 114 . 1 . 1 8 8 C C3' C 13 71.655 0.3 . 1 . . . . A 8 C C3' . 34879 1 115 . 1 . 1 8 8 C C4' C 13 81.570 0.3 . 1 . . . . A 8 C C4' . 34879 1 116 . 1 . 1 8 8 C C5 C 13 96.837 0.3 . 1 . . . . A 8 C C5 . 34879 1 117 . 1 . 1 8 8 C C5' C 13 64.342 0.3 . 1 . . . . A 8 C C5' . 34879 1 118 . 1 . 1 8 8 C C6 C 13 140.316 0.3 . 1 . . . . A 8 C C6 . 34879 1 119 . 1 . 1 9 9 C H1' H 1 5.650 0.020 . 1 . . . . A 9 C H1' . 34879 1 120 . 1 . 1 9 9 C H2' H 1 4.416 0.020 . 1 . . . . A 9 C H2' . 34879 1 121 . 1 . 1 9 9 C H3' H 1 4.260 0.020 . 1 . . . . A 9 C H3' . 34879 1 122 . 1 . 1 9 9 C H4' H 1 4.323 0.020 . 1 . . . . A 9 C H4' . 34879 1 123 . 1 . 1 9 9 C H5 H 1 5.567 0.020 . 1 . . . . A 9 C H5 . 34879 1 124 . 1 . 1 9 9 C H5' H 1 4.441 0.020 . 2 . . . . A 9 C H5' . 34879 1 125 . 1 . 1 9 9 C H5'' H 1 4.034 0.020 . 2 . . . . A 9 C H5'' . 34879 1 126 . 1 . 1 9 9 C H6 H 1 7.688 0.020 . 1 . . . . A 9 C H6 . 34879 1 127 . 1 . 1 9 9 C C1' C 13 93.127 0.3 . 1 . . . . A 9 C C1' . 34879 1 128 . 1 . 1 9 9 C C2' C 13 73.858 0.3 . 1 . . . . A 9 C C2' . 34879 1 129 . 1 . 1 9 9 C C3' C 13 71.551 0.3 . 1 . . . . A 9 C C3' . 34879 1 130 . 1 . 1 9 9 C C4' C 13 85.619 0.3 . 1 . . . . A 9 C C4' . 34879 1 131 . 1 . 1 9 9 C C5 C 13 98.309 0.3 . 1 . . . . A 9 C C5 . 34879 1 132 . 1 . 1 9 9 C C5' C 13 64.445 0.3 . 1 . . . . A 9 C C5' . 34879 1 133 . 1 . 1 9 9 C C6 C 13 141.304 0.3 . 1 . . . . A 9 C C6 . 34879 1 134 . 1 . 1 10 10 U H1' H 1 5.535 0.020 . 1 . . . . A 10 U H1' . 34879 1 135 . 1 . 1 10 10 U H2' H 1 4.452 0.020 . 1 . . . . A 10 U H2' . 34879 1 136 . 1 . 1 10 10 U H3' H 1 4.288 0.020 . 1 . . . . A 10 U H3' . 34879 1 137 . 1 . 1 10 10 U H4' H 1 4.025 0.020 . 1 . . . . A 10 U H4' . 34879 1 138 . 1 . 1 10 10 U H5 H 1 5.565 0.020 . 1 . . . . A 10 U H5 . 34879 1 139 . 1 . 1 10 10 U H5' H 1 4.189 0.020 . 2 . . . . A 10 U H5' . 34879 1 140 . 1 . 1 10 10 U H5'' H 1 4.038 0.020 . 2 . . . . A 10 U H5'' . 34879 1 141 . 1 . 1 10 10 U H6 H 1 7.692 0.020 . 1 . . . . A 10 U H6 . 34879 1 142 . 1 . 1 10 10 U C1' C 13 91.850 0.3 . 1 . . . . A 10 U C1' . 34879 1 143 . 1 . 1 10 10 U C2' C 13 75.306 0.3 . 1 . . . . A 10 U C2' . 34879 1 144 . 1 . 1 10 10 U C3' C 13 72.220 0.3 . 1 . . . . A 10 U C3' . 34879 1 145 . 1 . 1 10 10 U C4' C 13 85.167 0.3 . 1 . . . . A 10 U C4' . 34879 1 146 . 1 . 1 10 10 U C5 C 13 104.592 0.3 . 1 . . . . A 10 U C5 . 34879 1 147 . 1 . 1 10 10 U C5' C 13 64.336 0.3 . 1 . . . . A 10 U C5' . 34879 1 148 . 1 . 1 10 10 U C6 C 13 141.849 0.3 . 1 . . . . A 10 U C6 . 34879 1 149 . 1 . 1 11 11 G H1' H 1 5.677 0.020 . 1 . . . . A 11 G H1' . 34879 1 150 . 1 . 1 11 11 G H2' H 1 4.440 0.020 . 1 . . . . A 11 G H2' . 34879 1 151 . 1 . 1 11 11 G H3' H 1 4.332 0.020 . 1 . . . . A 11 G H3' . 34879 1 152 . 1 . 1 11 11 G H4' H 1 4.212 0.020 . 1 . . . . A 11 G H4' . 34879 1 153 . 1 . 1 11 11 G H5' H 1 4.188 0.020 . 2 . . . . A 11 G H5' . 34879 1 154 . 1 . 1 11 11 G H5'' H 1 4.053 0.020 . 2 . . . . A 11 G H5'' . 34879 1 155 . 1 . 1 11 11 G H8 H 1 7.836 0.020 . 1 . . . . A 11 G H8 . 34879 1 156 . 1 . 1 11 11 G C1' C 13 90.019 0.3 . 1 . . . . A 11 G C1' . 34879 1 157 . 1 . 1 11 11 G C2' C 13 76.624 0.3 . 1 . . . . A 11 G C2' . 34879 1 158 . 1 . 1 11 11 G C3' C 13 72.055 0.3 . 1 . . . . A 11 G C3' . 34879 1 159 . 1 . 1 11 11 G C4' C 13 85.481 0.3 . 1 . . . . A 11 G C4' . 34879 1 160 . 1 . 1 11 11 G C5' C 13 66.799 0.3 . 1 . . . . A 11 G C5' . 34879 1 161 . 1 . 1 11 11 G C8 C 13 139.370 0.3 . 1 . . . . A 11 G C8 . 34879 1 162 . 2 . 2 1 1 G H1' H 1 5.678 0.020 . 1 . . . . B 12 G H1' UNMAPPED 34879 1 163 . 2 . 2 1 1 G H2' H 1 4.688 0.020 . 1 . . . . B 12 G H2' UNMAPPED 34879 1 164 . 2 . 2 1 1 G H3' H 1 4.664 0.020 . 1 . . . . B 12 G H3' UNMAPPED 34879 1 165 . 2 . 2 1 1 G H4' H 1 4.416 0.020 . 1 . . . . B 12 G H4' UNMAPPED 34879 1 166 . 2 . 2 1 1 G H5' H 1 3.804 0.020 . 2 . . . . B 12 G H5' UNMAPPED 34879 1 167 . 2 . 2 1 1 G H5'' H 1 3.750 0.020 . 2 . . . . B 12 G H5'' UNMAPPED 34879 1 168 . 2 . 2 1 1 G H8 H 1 7.808 0.020 . 1 . . . . B 12 G H8 UNMAPPED 34879 1 169 . 2 . 2 1 1 G C1' C 13 91.151 0.3 . 1 . . . . B 12 G C1' UNMAPPED 34879 1 170 . 2 . 2 1 1 G C2' C 13 75.156 0.3 . 1 . . . . B 12 G C2' UNMAPPED 34879 1 171 . 2 . 2 1 1 G C3' C 13 76.972 0.3 . 1 . . . . B 12 G C3' UNMAPPED 34879 1 172 . 2 . 2 1 1 G C4' C 13 87.007 0.3 . 1 . . . . B 12 G C4' UNMAPPED 34879 1 173 . 2 . 2 1 1 G C5' C 13 63.534 0.3 . 1 . . . . B 12 G C5' UNMAPPED 34879 1 174 . 2 . 2 1 1 G C8 C 13 140.656 0.3 . 1 . . . . B 12 G C8 UNMAPPED 34879 1 175 . 2 . 2 2 2 G H1' H 1 5.880 0.020 . 1 . . . . B 13 G H1' UNMAPPED 34879 1 176 . 2 . 2 2 2 G H2' H 1 4.874 0.020 . 1 . . . . B 13 G H2' UNMAPPED 34879 1 177 . 2 . 2 2 2 G H3' H 1 4.806 0.020 . 1 . . . . B 13 G H3' UNMAPPED 34879 1 178 . 2 . 2 2 2 G H4' H 1 4.547 0.020 . 1 . . . . B 13 G H4' UNMAPPED 34879 1 179 . 2 . 2 2 2 G H5' H 1 4.292 0.020 . 2 . . . . B 13 G H5' UNMAPPED 34879 1 180 . 2 . 2 2 2 G H5'' H 1 4.190 0.020 . 2 . . . . B 13 G H5'' UNMAPPED 34879 1 181 . 2 . 2 2 2 G H8 H 1 7.912 0.020 . 1 . . . . B 13 G H8 UNMAPPED 34879 1 182 . 2 . 2 2 2 G C1' C 13 90.053 0.3 . 1 . . . . B 13 G C1' UNMAPPED 34879 1 183 . 2 . 2 2 2 G C2' C 13 76.196 0.3 . 1 . . . . B 13 G C2' UNMAPPED 34879 1 184 . 2 . 2 2 2 G C3' C 13 75.647 0.3 . 1 . . . . B 13 G C3' UNMAPPED 34879 1 185 . 2 . 2 2 2 G C4' C 13 84.645 0.3 . 1 . . . . B 13 G C4' UNMAPPED 34879 1 186 . 2 . 2 2 2 G C5' C 13 67.457 0.3 . 1 . . . . B 13 G C5' UNMAPPED 34879 1 187 . 2 . 2 2 2 G C8 C 13 138.817 0.3 . 1 . . . . B 13 G C8 UNMAPPED 34879 1 188 . 2 . 2 3 3 A H1' H 1 5.986 0.020 . 1 . . . . B 14 A H1' UNMAPPED 34879 1 189 . 2 . 2 3 3 A H2 H 1 8.144 0.020 . 1 . . . . B 14 A H2 UNMAPPED 34879 1 190 . 2 . 2 3 3 A H2' H 1 4.815 0.020 . 1 . . . . B 14 A H2' UNMAPPED 34879 1 191 . 2 . 2 3 3 A H3' H 1 4.685 0.020 . 1 . . . . B 14 A H3' UNMAPPED 34879 1 192 . 2 . 2 3 3 A H4' H 1 4.615 0.020 . 1 . . . . B 14 A H4' UNMAPPED 34879 1 193 . 2 . 2 3 3 A H5' H 1 4.432 0.020 . 2 . . . . B 14 A H5' UNMAPPED 34879 1 194 . 2 . 2 3 3 A H5'' H 1 4.291 0.020 . 2 . . . . B 14 A H5'' UNMAPPED 34879 1 195 . 2 . 2 3 3 A H8 H 1 8.279 0.020 . 1 . . . . B 14 A H8 UNMAPPED 34879 1 196 . 2 . 2 3 3 A C1' C 13 91.846 0.3 . 1 . . . . B 14 A C1' UNMAPPED 34879 1 197 . 2 . 2 3 3 A C2 C 13 153.127 0.3 . 1 . . . . B 14 A C2 UNMAPPED 34879 1 198 . 2 . 2 3 3 A C2' C 13 75.603 0.3 . 1 . . . . B 14 A C2' UNMAPPED 34879 1 199 . 2 . 2 3 3 A C3' C 13 77.111 0.3 . 1 . . . . B 14 A C3' UNMAPPED 34879 1 200 . 2 . 2 3 3 A C4' C 13 83.671 0.3 . 1 . . . . B 14 A C4' UNMAPPED 34879 1 201 . 2 . 2 3 3 A C5' C 13 67.478 0.3 . 1 . . . . B 14 A C5' UNMAPPED 34879 1 202 . 2 . 2 3 3 A C8 C 13 142.798 0.3 . 1 . . . . B 14 A C8 UNMAPPED 34879 1 203 . 2 . 2 4 4 G H1' H 1 5.530 0.020 . 1 . . . . B 15 G H1' UNMAPPED 34879 1 204 . 2 . 2 4 4 G H2' H 1 4.723 0.020 . 1 . . . . B 15 G H2' UNMAPPED 34879 1 205 . 2 . 2 4 4 G H3' H 1 4.517 0.020 . 1 . . . . B 15 G H3' UNMAPPED 34879 1 206 . 2 . 2 4 4 G H4' H 1 4.617 0.020 . 1 . . . . B 15 G H4' UNMAPPED 34879 1 207 . 2 . 2 4 4 G H5' H 1 4.429 0.020 . 2 . . . . B 15 G H5' UNMAPPED 34879 1 208 . 2 . 2 4 4 G H5'' H 1 4.146 0.020 . 2 . . . . B 15 G H5'' UNMAPPED 34879 1 209 . 2 . 2 4 4 G H8 H 1 7.383 0.020 . 1 . . . . B 15 G H8 UNMAPPED 34879 1 210 . 2 . 2 4 4 G C1' C 13 92.924 0.3 . 1 . . . . B 15 G C1' UNMAPPED 34879 1 211 . 2 . 2 4 4 G C2' C 13 74.844 0.3 . 1 . . . . B 15 G C2' UNMAPPED 34879 1 212 . 2 . 2 4 4 G C3' C 13 72.785 0.3 . 1 . . . . B 15 G C3' UNMAPPED 34879 1 213 . 2 . 2 4 4 G C4' C 13 84.717 0.3 . 1 . . . . B 15 G C4' UNMAPPED 34879 1 214 . 2 . 2 4 4 G C5' C 13 65.699 0.3 . 1 . . . . B 15 G C5' UNMAPPED 34879 1 215 . 2 . 2 4 4 G C8 C 13 136.659 0.3 . 1 . . . . B 15 G C8 UNMAPPED 34879 1 216 . 2 . 2 5 5 U H1' H 1 5.522 0.020 . 1 . . . . B 16 U H1' UNMAPPED 34879 1 217 . 2 . 2 5 5 U H2' H 1 4.588 0.020 . 1 . . . . B 16 U H2' UNMAPPED 34879 1 218 . 2 . 2 5 5 U H3 H 1 13.648 0.020 . 1 . . . . B 16 U H3 UNMAPPED 34879 1 219 . 2 . 2 5 5 U H3' H 1 4.557 0.020 . 1 . . . . B 16 U H3' UNMAPPED 34879 1 220 . 2 . 2 5 5 U H4' H 1 4.325 0.020 . 1 . . . . B 16 U H4' UNMAPPED 34879 1 221 . 2 . 2 5 5 U H5 H 1 5.114 0.020 . 1 . . . . B 16 U H5 UNMAPPED 34879 1 222 . 2 . 2 5 5 U H5' H 1 4.563 0.020 . 2 . . . . B 16 U H5' UNMAPPED 34879 1 223 . 2 . 2 5 5 U H5'' H 1 4.140 0.020 . 2 . . . . B 16 U H5'' UNMAPPED 34879 1 224 . 2 . 2 5 5 U H6 H 1 7.755 0.020 . 1 . . . . B 16 U H6 UNMAPPED 34879 1 225 . 2 . 2 5 5 U C1' C 13 93.461 0.3 . 1 . . . . B 16 U C1' UNMAPPED 34879 1 226 . 2 . 2 5 5 U C2' C 13 73.243 0.3 . 1 . . . . B 16 U C2' UNMAPPED 34879 1 227 . 2 . 2 5 5 U C3' C 13 74.726 0.3 . 1 . . . . B 16 U C3' UNMAPPED 34879 1 228 . 2 . 2 5 5 U C4' C 13 83.502 0.3 . 1 . . . . B 16 U C4' UNMAPPED 34879 1 229 . 2 . 2 5 5 U C5 C 13 102.649 0.3 . 1 . . . . B 16 U C5 UNMAPPED 34879 1 230 . 2 . 2 5 5 U C5' C 13 64.238 0.3 . 1 . . . . B 16 U C5' UNMAPPED 34879 1 231 . 2 . 2 5 5 U C6 C 13 141.394 0.3 . 1 . . . . B 16 U C6 UNMAPPED 34879 1 232 . 2 . 2 6 6 A H1' H 1 5.940 0.020 . 1 . . . . B 17 A H1' UNMAPPED 34879 1 233 . 2 . 2 6 6 A H2 H 1 6.433 0.020 . 1 . . . . B 17 A H2 UNMAPPED 34879 1 234 . 2 . 2 6 6 A H2' H 1 4.729 0.020 . 1 . . . . B 17 A H2' UNMAPPED 34879 1 235 . 2 . 2 6 6 A H3' H 1 4.566 0.020 . 1 . . . . B 17 A H3' UNMAPPED 34879 1 236 . 2 . 2 6 6 A H4' H 1 4.449 0.020 . 1 . . . . B 17 A H4' UNMAPPED 34879 1 237 . 2 . 2 6 6 A H5' H 1 4.172 0.020 . 2 . . . . B 17 A H5' UNMAPPED 34879 1 238 . 2 . 2 6 6 A H5'' H 1 4.350 0.020 . 2 . . . . B 17 A H5'' UNMAPPED 34879 1 239 . 2 . 2 6 6 A H8 H 1 8.073 0.020 . 1 . . . . B 17 A H8 UNMAPPED 34879 1 240 . 2 . 2 6 6 A C1' C 13 92.217 0.3 . 1 . . . . B 17 A C1' UNMAPPED 34879 1 241 . 2 . 2 6 6 A C2 C 13 151.909 0.3 . 1 . . . . B 17 A C2 UNMAPPED 34879 1 242 . 2 . 2 6 6 A C2' C 13 73.029 0.3 . 1 . . . . B 17 A C2' UNMAPPED 34879 1 243 . 2 . 2 6 6 A C3' C 13 74.549 0.3 . 1 . . . . B 17 A C3' UNMAPPED 34879 1 244 . 2 . 2 6 6 A C4' C 13 81.825 0.3 . 1 . . . . B 17 A C4' UNMAPPED 34879 1 245 . 2 . 2 6 6 A C5' C 13 66.802 0.3 . 1 . . . . B 17 A C5' UNMAPPED 34879 1 246 . 2 . 2 6 6 A C8 C 13 139.532 0.3 . 1 . . . . B 17 A C8 UNMAPPED 34879 1 247 . 2 . 2 7 7 A H1' H 1 5.781 0.020 . 1 . . . . B 18 A H1' UNMAPPED 34879 1 248 . 2 . 2 7 7 A H2 H 1 7.324 0.020 . 1 . . . . B 18 A H2 UNMAPPED 34879 1 249 . 2 . 2 7 7 A H2' H 1 4.607 0.020 . 1 . . . . B 18 A H2' UNMAPPED 34879 1 250 . 2 . 2 7 7 A H3' H 1 4.492 0.020 . 1 . . . . B 18 A H3' UNMAPPED 34879 1 251 . 2 . 2 7 7 A H4' H 1 4.542 0.020 . 1 . . . . B 18 A H4' UNMAPPED 34879 1 252 . 2 . 2 7 7 A H5' H 1 4.128 0.020 . 2 . . . . B 18 A H5' UNMAPPED 34879 1 253 . 2 . 2 7 7 A H5'' H 1 4.298 0.020 . 2 . . . . B 18 A H5'' UNMAPPED 34879 1 254 . 2 . 2 7 7 A H8 H 1 7.644 0.020 . 1 . . . . B 18 A H8 UNMAPPED 34879 1 255 . 2 . 2 7 7 A C1' C 13 92.481 0.3 . 1 . . . . B 18 A C1' UNMAPPED 34879 1 256 . 2 . 2 7 7 A C2 C 13 152.792 0.3 . 1 . . . . B 18 A C2 UNMAPPED 34879 1 257 . 2 . 2 7 7 A C2' C 13 76.251 0.3 . 1 . . . . B 18 A C2' UNMAPPED 34879 1 258 . 2 . 2 7 7 A C3' C 13 72.380 0.3 . 1 . . . . B 18 A C3' UNMAPPED 34879 1 259 . 2 . 2 7 7 A C4' C 13 82.247 0.3 . 1 . . . . B 18 A C4' UNMAPPED 34879 1 260 . 2 . 2 7 7 A C5' C 13 67.250 0.3 . 1 . . . . B 18 A C5' UNMAPPED 34879 1 261 . 2 . 2 7 7 A C8 C 13 138.964 0.3 . 1 . . . . B 18 A C8 UNMAPPED 34879 1 262 . 2 . 2 8 8 G H1 H 1 12.543 0.020 . 1 . . . . B 19 G H1 UNMAPPED 34879 1 263 . 2 . 2 8 8 G H1' H 1 5.537 0.020 . 1 . . . . B 19 G H1' UNMAPPED 34879 1 264 . 2 . 2 8 8 G H2' H 1 4.559 0.020 . 1 . . . . B 19 G H2' UNMAPPED 34879 1 265 . 2 . 2 8 8 G H3' H 1 4.567 0.020 . 1 . . . . B 19 G H3' UNMAPPED 34879 1 266 . 2 . 2 8 8 G H4' H 1 4.409 0.020 . 1 . . . . B 19 G H4' UNMAPPED 34879 1 267 . 2 . 2 8 8 G H5' H 1 4.354 0.020 . 2 . . . . B 19 G H5' UNMAPPED 34879 1 268 . 2 . 2 8 8 G H5'' H 1 4.001 0.020 . 2 . . . . B 19 G H5'' UNMAPPED 34879 1 269 . 2 . 2 8 8 G H8 H 1 7.052 0.020 . 1 . . . . B 19 G H8 UNMAPPED 34879 1 270 . 2 . 2 8 8 G C1' C 13 92.764 0.3 . 1 . . . . B 19 G C1' UNMAPPED 34879 1 271 . 2 . 2 8 8 G C2' C 13 75.451 0.3 . 1 . . . . B 19 G C2' UNMAPPED 34879 1 272 . 2 . 2 8 8 G C3' C 13 71.928 0.3 . 1 . . . . B 19 G C3' UNMAPPED 34879 1 273 . 2 . 2 8 8 G C4' C 13 81.928 0.3 . 1 . . . . B 19 G C4' UNMAPPED 34879 1 274 . 2 . 2 8 8 G C5' C 13 65.542 0.3 . 1 . . . . B 19 G C5' UNMAPPED 34879 1 275 . 2 . 2 8 8 G C8 C 13 135.670 0.3 . 1 . . . . B 19 G C8 UNMAPPED 34879 1 276 . 2 . 2 9 9 U H1' H 1 5.694 0.020 . 1 . . . . B 20 U H1' UNMAPPED 34879 1 277 . 2 . 2 9 9 U H2' H 1 4.462 0.020 . 1 . . . . B 20 U H2' UNMAPPED 34879 1 278 . 2 . 2 9 9 U H3' H 1 4.396 0.020 . 1 . . . . B 20 U H3' UNMAPPED 34879 1 279 . 2 . 2 9 9 U H4' H 1 4.513 0.020 . 1 . . . . B 20 U H4' UNMAPPED 34879 1 280 . 2 . 2 9 9 U H5 H 1 5.016 0.020 . 1 . . . . B 20 U H5 UNMAPPED 34879 1 281 . 2 . 2 9 9 U H5' H 1 4.352 0.020 . 2 . . . . B 20 U H5' UNMAPPED 34879 1 282 . 2 . 2 9 9 U H5'' H 1 4.046 0.020 . 2 . . . . B 20 U H5'' UNMAPPED 34879 1 283 . 2 . 2 9 9 U H6 H 1 7.553 0.020 . 1 . . . . B 20 U H6 UNMAPPED 34879 1 284 . 2 . 2 9 9 U C1' C 13 92.632 0.3 . 1 . . . . B 20 U C1' UNMAPPED 34879 1 285 . 2 . 2 9 9 U C2' C 13 74.224 0.3 . 1 . . . . B 20 U C2' UNMAPPED 34879 1 286 . 2 . 2 9 9 U C3' C 13 74.751 0.3 . 1 . . . . B 20 U C3' UNMAPPED 34879 1 287 . 2 . 2 9 9 U C4' C 13 82.551 0.3 . 1 . . . . B 20 U C4' UNMAPPED 34879 1 288 . 2 . 2 9 9 U C5 C 13 102.820 0.3 . 1 . . . . B 20 U C5 UNMAPPED 34879 1 289 . 2 . 2 9 9 U C5' C 13 65.680 0.3 . 1 . . . . B 20 U C5' UNMAPPED 34879 1 290 . 2 . 2 9 9 U C6 C 13 141.429 0.3 . 1 . . . . B 20 U C6 UNMAPPED 34879 1 291 . 2 . 2 10 10 C H1' H 1 5.710 0.020 . 1 . . . . B 21 C H1' UNMAPPED 34879 1 292 . 2 . 2 10 10 C H2' H 1 4.418 0.020 . 1 . . . . B 21 C H2' UNMAPPED 34879 1 293 . 2 . 2 10 10 C H3' H 1 4.220 0.020 . 1 . . . . B 21 C H3' UNMAPPED 34879 1 294 . 2 . 2 10 10 C H4' H 1 4.323 0.020 . 1 . . . . B 21 C H4' UNMAPPED 34879 1 295 . 2 . 2 10 10 C H5 H 1 5.814 0.020 . 1 . . . . B 21 C H5 UNMAPPED 34879 1 296 . 2 . 2 10 10 C H5' H 1 4.092 0.020 . 2 . . . . B 21 C H5' UNMAPPED 34879 1 297 . 2 . 2 10 10 C H5'' H 1 4.076 0.020 . 2 . . . . B 21 C H5'' UNMAPPED 34879 1 298 . 2 . 2 10 10 C H6 H 1 7.772 0.020 . 1 . . . . B 21 C H6 UNMAPPED 34879 1 299 . 2 . 2 10 10 C C1' C 13 92.701 0.3 . 1 . . . . B 21 C C1' UNMAPPED 34879 1 300 . 2 . 2 10 10 C C2' C 13 75.619 0.3 . 1 . . . . B 21 C C2' UNMAPPED 34879 1 301 . 2 . 2 10 10 C C3' C 13 75.501 0.3 . 1 . . . . B 21 C C3' UNMAPPED 34879 1 302 . 2 . 2 10 10 C C4' C 13 82.432 0.3 . 1 . . . . B 21 C C4' UNMAPPED 34879 1 303 . 2 . 2 10 10 C C5 C 13 98.054 0.3 . 1 . . . . B 21 C C5 UNMAPPED 34879 1 304 . 2 . 2 10 10 C C5' C 13 66.790 0.3 . 1 . . . . B 21 C C5' UNMAPPED 34879 1 305 . 2 . 2 10 10 C C6 C 13 142.727 0.3 . 1 . . . . B 21 C C6 UNMAPPED 34879 1 306 . 2 . 2 11 11 U H1' H 1 5.745 0.020 . 1 . . . . B 22 U H1' UNMAPPED 34879 1 307 . 2 . 2 11 11 U H2' H 1 4.429 0.020 . 1 . . . . B 22 U H2' UNMAPPED 34879 1 308 . 2 . 2 11 11 U H3' H 1 4.208 0.020 . 1 . . . . B 22 U H3' UNMAPPED 34879 1 309 . 2 . 2 11 11 U H4' H 1 4.141 0.020 . 1 . . . . B 22 U H4' UNMAPPED 34879 1 310 . 2 . 2 11 11 U H5 H 1 5.667 0.020 . 1 . . . . B 22 U H5 UNMAPPED 34879 1 311 . 2 . 2 11 11 U H5' H 1 4.110 0.020 . 1 . . . . B 22 U H5' UNMAPPED 34879 1 312 . 2 . 2 11 11 U H5'' H 1 4.110 0.020 . 1 . . . . B 22 U H5'' UNMAPPED 34879 1 313 . 2 . 2 11 11 U H6 H 1 7.745 0.020 . 1 . . . . B 22 U H6 UNMAPPED 34879 1 314 . 2 . 2 11 11 U C1' C 13 91.009 0.3 . 1 . . . . B 22 U C1' UNMAPPED 34879 1 315 . 2 . 2 11 11 U C2' C 13 75.392 0.3 . 1 . . . . B 22 U C2' UNMAPPED 34879 1 316 . 2 . 2 11 11 U C3' C 13 71.369 0.3 . 1 . . . . B 22 U C3' UNMAPPED 34879 1 317 . 2 . 2 11 11 U C4' C 13 85.020 0.3 . 1 . . . . B 22 U C4' UNMAPPED 34879 1 318 . 2 . 2 11 11 U C5 C 13 104.564 0.3 . 1 . . . . B 22 U C5 UNMAPPED 34879 1 319 . 2 . 2 11 11 U C5' C 13 66.386 0.3 . 1 . . . . B 22 U C5' UNMAPPED 34879 1 320 . 2 . 2 11 11 U C6 C 13 143.298 0.3 . 1 . . . . B 22 U C6 UNMAPPED 34879 1 321 . 3 . 3 1 1 Y53 H1 H 1 7.732 0.020 . 1 . . . . B 101 Y53 H1 . 34879 1 322 . 3 . 3 1 1 Y53 H10 H 1 6.527 0.020 . 1 . . . . B 101 Y53 H10 . 34879 1 323 . 3 . 3 1 1 Y53 H16 H 1 7.593 0.020 . 1 . . . . B 101 Y53 H16 . 34879 1 324 . 3 . 3 1 1 Y53 H17 H 1 6.877 0.020 . 1 . . . . B 101 Y53 H17 . 34879 1 325 . 3 . 3 1 1 Y53 H19A H 1 1.697 0.020 . 2 . . . . B 101 Y53 H19A . 34879 1 326 . 3 . 3 1 1 Y53 H19B H 1 1.697 0.020 . 2 . . . . B 101 Y53 H19B . 34879 1 327 . 3 . 3 1 1 Y53 H23A H 1 2.202 0.020 . 2 . . . . B 101 Y53 H23A . 34879 1 328 . 3 . 3 1 1 Y53 H23B H 1 2.202 0.020 . 2 . . . . B 101 Y53 H23B . 34879 1 329 . 3 . 3 1 1 Y53 H24 H 1 5.310 0.020 . 1 . . . . B 101 Y53 H24 . 34879 1 330 . 3 . 3 1 1 Y53 H25A H 1 1.445 0.020 . 2 . . . . B 101 Y53 H25A . 34879 1 331 . 3 . 3 1 1 Y53 H25B H 1 1.445 0.020 . 2 . . . . B 101 Y53 H25B . 34879 1 332 . 3 . 3 1 1 Y53 H25C H 1 1.445 0.020 . 2 . . . . B 101 Y53 H25C . 34879 1 333 . 3 . 3 1 1 Y53 H26A H 1 1.381 0.020 . 2 . . . . B 101 Y53 H26A . 34879 1 334 . 3 . 3 1 1 Y53 H26B H 1 1.381 0.020 . 2 . . . . B 101 Y53 H26B . 34879 1 335 . 3 . 3 1 1 Y53 H26C H 1 1.381 0.020 . 2 . . . . B 101 Y53 H26C . 34879 1 336 . 3 . 3 1 1 Y53 H27A H 1 1.390 0.020 . 2 . . . . B 101 Y53 H27A . 34879 1 337 . 3 . 3 1 1 Y53 H27B H 1 1.390 0.020 . 2 . . . . B 101 Y53 H27B . 34879 1 338 . 3 . 3 1 1 Y53 H27C H 1 1.390 0.020 . 2 . . . . B 101 Y53 H27C . 34879 1 339 . 3 . 3 1 1 Y53 H3 H 1 7.702 0.020 . 1 . . . . B 101 Y53 H3 . 34879 1 340 . 3 . 3 1 1 Y53 H7 H 1 6.587 0.020 . 1 . . . . B 101 Y53 H7 . 34879 1 341 . 3 . 3 1 1 Y53 H8 H 1 7.062 0.020 . 1 . . . . B 101 Y53 H8 . 34879 1 stop_ save_