data_16609 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16609 _Entry.Title ; 1H, 13C, 15N chemical shift sssignments of the artificial neomycin-sensing riboswitch in complex with ribostamycin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-11-16 _Entry.Accession_date 2009-11-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Elke Duchardt-Ferner . R. . 16609 2 Sina Schmidtke . R. . 16609 3 Julia Weigand . E. . 16609 4 Beatrix Suess . . . 16609 5 Jens Woehnert . . . 16609 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 16609 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 248 16609 '15N chemical shifts' 53 16609 '13C chemical shifts' 180 16609 '31P chemical shifts' 9 16609 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 2 . . 2015-01-30 2009-11-16 update author 'update assignments of 298K' 16609 1 . . 2010-09-02 2009-11-16 original author 'original release' 16609 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16604 'artificial neomycin-sensing riboswitch in complex with tobramycin' 16609 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16609 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20306311 _Citation.Full_citation . _Citation.Title 'NMR resonance assignments of an engineered neomycin-sensing riboswitch RNA bound to ribostamycin and tobramycin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 115 _Citation.Page_last 118 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Sina Schmidtke . R. . 16609 1 2 Elke Duchardt-Ferner . . . 16609 1 3 Julia Weigand . E. . 16609 1 4 Beatrix Suess . . . 16609 1 5 Jens Wohnert . . . 16609 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16609 _Assembly.ID 1 _Assembly.Name 'rna-ligand complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8540.4 _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 RNA 1 $Neo-Aptamer A . yes native no no . . . 16609 1 2 Aminoglycoside 2 $RIO A . no native no no . . . 16609 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'inhibition of gene expression' 16609 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Neo-Aptamer _Entity.Sf_category entity _Entity.Sf_framecode Neo-Aptamer _Entity.Entry_ID 16609 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Neo-Aptamer _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCUGCUUGUCCUUUAAUGG UCCAGUC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'artifical riboswitch: able to regulate gene expression upon ligand binding' 16609 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 16609 1 2 . G . 16609 1 3 . C . 16609 1 4 . U . 16609 1 5 . G . 16609 1 6 . C . 16609 1 7 . U . 16609 1 8 . U . 16609 1 9 . G . 16609 1 10 . U . 16609 1 11 . C . 16609 1 12 . C . 16609 1 13 . U . 16609 1 14 . U . 16609 1 15 . U . 16609 1 16 . A . 16609 1 17 . A . 16609 1 18 . U . 16609 1 19 . G . 16609 1 20 . G . 16609 1 21 . U . 16609 1 22 . C . 16609 1 23 . C . 16609 1 24 . A . 16609 1 25 . G . 16609 1 26 . U . 16609 1 27 . C . 16609 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 16609 1 . G 2 2 16609 1 . C 3 3 16609 1 . U 4 4 16609 1 . G 5 5 16609 1 . C 6 6 16609 1 . U 7 7 16609 1 . U 8 8 16609 1 . G 9 9 16609 1 . U 10 10 16609 1 . C 11 11 16609 1 . C 12 12 16609 1 . U 13 13 16609 1 . U 14 14 16609 1 . U 15 15 16609 1 . A 16 16 16609 1 . A 17 17 16609 1 . U 18 18 16609 1 . G 19 19 16609 1 . G 20 20 16609 1 . U 21 21 16609 1 . C 22 22 16609 1 . C 23 23 16609 1 . A 24 24 16609 1 . G 25 25 16609 1 . U 26 26 16609 1 . C 27 27 16609 1 stop_ save_ save_RIO _Entity.Sf_category entity _Entity.Sf_framecode RIO _Entity.Entry_ID 16609 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name RIO _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID RIO _Entity.Nonpolymer_comp_label $chem_comp_RIO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . RIO . 16609 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 16609 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Neo-Aptamer . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16609 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 16609 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Neo-Aptamer . 'in vitro transcription' 'Saccharomyces cerevisiae' . . . Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . 'gene regulation was controlled using a gfp-based screen in saccharomyces cerevisiae' . . 16609 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RIO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RIO _Chem_comp.Entry_ID 16609 _Chem_comp.ID RIO _Chem_comp.Provenance . _Chem_comp.Name RIBOSTAMYCIN _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code RIO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2002-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RIO _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _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 '5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCLOHEXYLOXY]-TETRAHYDRO-PYRAN-3,4-DIOL; (1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C17 H34 N4 O10' _Chem_comp.Formula_weight 454.473 _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 1M4G _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 2 12:44:08 2011 ; _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 C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 16609 RIO C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16609 RIO InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 InChI InChI 1.03 16609 RIO NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 16609 RIO NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH]3O)[CH](N)[CH](O)[CH]1O SMILES CACTVS 3.341 16609 RIO NSKGQURZWSPSBC-VVPCINPTSA-N InChIKey InChI 1.03 16609 RIO O(C2C(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C2O)C3OC(C(O)C3O)CO SMILES ACDLabs 10.04 16609 RIO 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 '(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside' 'SYSTEMATIC NAME' ACDLabs 10.04 16609 RIO (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-cyclohexyl]oxy-oxane-3,4-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16609 RIO 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 O1 . O1 . . O . . N 0 . . . . no no . . . . 24.194 . 29.545 . 11.223 . -2.539 2.965 -2.713 1 . 16609 RIO C1 . C1 . . C . . N 0 . . . . no no . . . . 23.639 . 29.733 . 9.924 . -3.088 3.041 -1.396 2 . 16609 RIO C2 . C2 . . C . . R 0 . . . . no no . . . . 22.270 . 30.359 . 10.078 . -3.564 1.653 -0.962 3 . 16609 RIO O2 . O2 . . O . . N 0 . . . . no no . . . . 21.509 . 29.585 . 11.021 . -2.437 0.773 -0.817 4 . 16609 RIO C3 . C3 . . C . . S 0 . . . . no no . . . . 20.725 . 30.474 . 11.854 . -2.741 -0.126 0.271 5 . 16609 RIO O3 . O3 . . O . . N 0 . . . . no no . . . . 21.403 . 30.562 . 13.096 . -1.543 -0.688 0.810 6 . 16609 RIO C4 . C4 . . C . . R 0 . . . . no no . . . . 21.114 . 29.584 . 14.101 . -0.851 -1.556 -0.090 7 . 16609 RIO C5 . C5 . . C . . S 0 . . . . no no . . . . 21.571 . 28.179 . 13.689 . -1.357 -2.988 0.093 8 . 16609 RIO O4 . O4 . . O . . N 0 . . . . no no . . . . 22.987 . 28.206 . 13.417 . -2.759 -3.037 -0.181 9 . 16609 RIO C6 . C6 . . C . . R 0 . . . . no no . . . . 21.303 . 27.081 . 14.764 . -0.617 -3.917 -0.871 10 . 16609 RIO N1 . N1 . . N . . N 0 . . . . no no . . . . 21.626 . 25.763 . 14.126 . -1.102 -5.293 -0.696 11 . 16609 RIO C7 . C7 . . C . . N 0 . . . . no no . . . . 19.823 . 27.049 . 15.165 . 0.884 -3.865 -0.578 12 . 16609 RIO C8 . C8 . . C . . S 0 . . . . no no . . . . 19.357 . 28.493 . 15.631 . 1.390 -2.433 -0.761 13 . 16609 RIO N2 . N2 . . N . . N 0 . . . . no no . . . . 17.884 . 28.464 . 15.950 . 2.831 -2.382 -0.479 14 . 16609 RIO C9 . C9 . . C . . R 0 . . . . no no . . . . 19.619 . 29.587 . 14.567 . 0.650 -1.503 0.203 15 . 16609 RIO O5 . O5 . . O . . N 0 . . . . no no . . . . 19.242 . 30.771 . 15.224 . 1.122 -0.166 0.032 16 . 16609 RIO C10 . C10 . . C . . R 0 . . . . no no . . . . 19.276 . 32.054 . 14.610 . 1.709 0.398 1.207 17 . 16609 RIO O6 . O6 . . O . . N 0 . . . . no no . . . . 18.499 . 32.005 . 13.376 . 3.099 0.066 1.251 18 . 16609 RIO C11 . C11 . . C . . R 0 . . . . no no . . . . 17.073 . 31.761 . 13.441 . 3.844 0.523 0.121 19 . 16609 RIO C12 . C12 . . C . . N 0 . . . . no no . . . . 16.509 . 32.091 . 12.051 . 5.304 0.088 0.263 20 . 16609 RIO N3 . N3 . . N . . N 0 . . . . no no . . . . 17.198 . 31.238 . 11.064 . 5.388 -1.376 0.189 21 . 16609 RIO C13 . C13 . . C . . S 0 . . . . no no . . . . 16.388 . 32.628 . 14.526 . 3.771 2.051 0.047 22 . 16609 RIO O7 . O7 . . O . . N 0 . . . . no no . . . . 15.072 . 32.122 . 14.687 . 4.468 2.507 -1.114 23 . 16609 RIO C14 . C14 . . C . . R 0 . . . . no no . . . . 17.180 . 32.539 . 15.849 . 2.303 2.481 -0.034 24 . 16609 RIO O8 . O8 . . O . . N 0 . . . . no no . . . . 16.552 . 33.398 . 16.846 . 2.222 3.907 -0.029 25 . 16609 RIO C15 . C15 . . C . . R 0 . . . . no no . . . . 18.631 . 33.011 . 15.610 . 1.551 1.920 1.177 26 . 16609 RIO N4 . N4 . . N . . N 0 . . . . no no . . . . 19.377 . 32.950 . 16.913 . 0.126 2.263 1.071 27 . 16609 RIO C16 . C16 . . C . . R 0 . . . . no no . . . . 20.846 . 31.839 . 11.190 . -3.433 0.789 1.313 28 . 16609 RIO O9 . O9 . . O . . N 0 . . . . no no . . . . 19.857 . 31.990 . 10.220 . -4.290 0.030 2.168 29 . 16609 RIO C17 . C17 . . C . . S 0 . . . . no no . . . . 22.237 . 31.788 . 10.569 . -4.254 1.743 0.413 30 . 16609 RIO O10 . O10 . . O . . N 0 . . . . no no . . . . 22.233 . 32.707 . 9.446 . -5.610 1.301 0.321 31 . 16609 RIO HO1 . HO1 . . H . . N 0 . . . . no no . . . . 25.141 . 29.503 . 11.160 . -2.216 3.811 -3.054 32 . 16609 RIO H1 . H1 . . H . . N 0 . . . . no no . . . . 24.288 . 30.395 . 9.332 . -2.324 3.396 -0.704 33 . 16609 RIO H1A . H1A . . H . . N 0 . . . . no no . . . . 23.557 . 28.767 . 9.404 . -3.931 3.732 -1.393 34 . 16609 RIO H2 . H2 . . H . . N 0 . . . . no no . . . . 21.859 . 30.367 . 9.058 . -4.256 1.251 -1.701 35 . 16609 RIO H3 . H3 . . H . . N 0 . . . . no no . . . . 19.683 . 30.147 . 11.982 . -3.418 -0.914 -0.061 36 . 16609 RIO H4 . H4 . . H . . N 0 . . . . no no . . . . 21.707 . 29.885 . 14.978 . -1.033 -1.234 -1.116 37 . 16609 RIO H5 . H5 . . H . . N 0 . . . . no no . . . . 20.980 . 27.912 . 12.801 . -1.176 -3.309 1.118 38 . 16609 RIO HO4 . HO4 . . H . . N 0 . . . . no no . . . . 23.129 . 28.212 . 12.478 . -3.148 -3.917 -0.085 39 . 16609 RIO H6 . H6 . . H . . N 0 . . . . no no . . . . 21.909 . 27.286 . 15.659 . -0.798 -3.596 -1.897 40 . 16609 RIO HN1 . HN1 . . H . . N 0 . . . . no no . . . . 21.698 . 25.880 . 13.136 . -0.628 -5.926 -1.321 41 . 16609 RIO HN1A . HN1A . . H . . N 0 . . . . no no . . . . 22.495 . 25.423 . 14.485 . -1.004 -5.591 0.263 42 . 16609 RIO H7 . H7 . . H . . N 0 . . . . no no . . . . 19.219 . 26.733 . 14.302 . 1.066 -4.186 0.448 43 . 16609 RIO H7A . H7A . . H . . N 0 . . . . no no . . . . 19.688 . 26.340 . 15.995 . 1.412 -4.527 -1.265 44 . 16609 RIO H8 . H8 . . H . . N 0 . . . . no no . . . . 19.952 . 28.750 . 16.520 . 1.209 -2.112 -1.787 45 . 16609 RIO HN2 . HN2 . . H . . N 0 . . . . no no . . . . 17.757 . 28.458 . 16.942 . 3.353 -2.897 -1.173 46 . 16609 RIO HN2A . HN2A . . H . . N 0 . . . . no no . . . . 17.443 . 29.274 . 15.563 . 3.154 -1.429 -0.417 47 . 16609 RIO H9 . H9 . . H . . N 0 . . . . no no . . . . 19.056 . 29.441 . 13.634 . 0.831 -1.824 1.229 48 . 16609 RIO H10 . H10 . . H . . N 0 . . . . no no . . . . 20.297 . 32.376 . 14.359 . 1.212 -0.002 2.090 49 . 16609 RIO H11 . H11 . . H . . N 0 . . . . no no . . . . 16.879 . 30.714 . 13.718 . 3.424 0.095 -0.789 50 . 16609 RIO H12 . H12 . . H . . N 0 . . . . no no . . . . 15.427 . 31.893 . 12.028 . 5.894 0.527 -0.542 51 . 16609 RIO H12A . H12A . . H . . N 0 . . . . no no . . . . 16.672 . 33.153 . 11.816 . 5.692 0.427 1.224 52 . 16609 RIO HN3 . HN3 . . H . . N 0 . . . . no no . . . . 17.354 . 31.758 . 10.224 . 5.027 -1.716 -0.690 53 . 16609 RIO HN3A . HN3A . . H . . N 0 . . . . no no . . . . 18.076 . 30.938 . 11.438 . 6.335 -1.692 0.337 54 . 16609 RIO H13 . H13 . . H . . N 0 . . . . no no . . . . 16.358 . 33.688 . 14.233 . 4.229 2.480 0.939 55 . 16609 RIO HO7 . HO7 . . H . . N 0 . . . . no no . . . . 14.887 . 32.009 . 15.612 . 4.462 3.467 -1.224 56 . 16609 RIO H14 . H14 . . H . . N 0 . . . . no no . . . . 17.184 . 31.499 . 16.207 . 1.860 2.093 -0.951 57 . 16609 RIO HO8 . HO8 . . H . . N 0 . . . . no no . . . . 16.415 . 32.906 . 17.647 . 2.684 4.330 -0.766 58 . 16609 RIO H15 . H15 . . H . . N 0 . . . . no no . . . . 18.653 . 34.040 . 15.222 . 1.962 2.347 2.091 59 . 16609 RIO HN4 . HN4 . . H . . N 0 . . . . no no . . . . 20.361 . 32.936 . 16.734 . -0.393 1.900 1.857 60 . 16609 RIO HN4A . HN4A . . H . . N 0 . . . . no no . . . . 19.150 . 33.752 . 17.465 . -0.000 3.261 0.985 61 . 16609 RIO H16 . H16 . . H . . N 0 . . . . no no . . . . 20.719 . 32.687 . 11.879 . -2.695 1.341 1.896 62 . 16609 RIO HO9 . HO9 . . H . . N 0 . . . . no no . . . . 19.005 . 32.024 . 10.639 . -3.831 -0.645 2.687 63 . 16609 RIO H17 . H17 . . H . . N 0 . . . . no no . . . . 23.082 . 32.051 . 11.223 . -4.210 2.762 0.797 64 . 16609 RIO HO10 . HO10 . . H . . N 0 . . . . no no . . . . 22.232 . 33.601 . 9.768 . -6.093 1.336 1.158 65 . 16609 RIO 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 O1 C1 no N 1 . 16609 RIO 2 . SING C1 C2 no N 2 . 16609 RIO 3 . SING C2 O2 no N 3 . 16609 RIO 4 . SING C2 C17 no N 4 . 16609 RIO 5 . SING O2 C3 no N 5 . 16609 RIO 6 . SING C3 O3 no N 6 . 16609 RIO 7 . SING C3 C16 no N 7 . 16609 RIO 8 . SING O3 C4 no N 8 . 16609 RIO 9 . SING C4 C5 no N 9 . 16609 RIO 10 . SING C4 C9 no N 10 . 16609 RIO 11 . SING C5 O4 no N 11 . 16609 RIO 12 . SING C5 C6 no N 12 . 16609 RIO 13 . SING C6 N1 no N 13 . 16609 RIO 14 . SING C6 C7 no N 14 . 16609 RIO 15 . SING C7 C8 no N 15 . 16609 RIO 16 . SING C8 N2 no N 16 . 16609 RIO 17 . SING C8 C9 no N 17 . 16609 RIO 18 . SING C9 O5 no N 18 . 16609 RIO 19 . SING O5 C10 no N 19 . 16609 RIO 20 . SING C10 O6 no N 20 . 16609 RIO 21 . SING C10 C15 no N 21 . 16609 RIO 22 . SING O6 C11 no N 22 . 16609 RIO 23 . SING C11 C12 no N 23 . 16609 RIO 24 . SING C11 C13 no N 24 . 16609 RIO 25 . SING C12 N3 no N 25 . 16609 RIO 26 . SING C13 O7 no N 26 . 16609 RIO 27 . SING C13 C14 no N 27 . 16609 RIO 28 . SING C14 O8 no N 28 . 16609 RIO 29 . SING C14 C15 no N 29 . 16609 RIO 30 . SING C15 N4 no N 30 . 16609 RIO 31 . SING C16 O9 no N 31 . 16609 RIO 32 . SING C16 C17 no N 32 . 16609 RIO 33 . SING C17 O10 no N 33 . 16609 RIO 34 . SING O1 HO1 no N 34 . 16609 RIO 35 . SING C1 H1 no N 35 . 16609 RIO 36 . SING C1 H1A no N 36 . 16609 RIO 37 . SING C2 H2 no N 37 . 16609 RIO 38 . SING C3 H3 no N 38 . 16609 RIO 39 . SING C4 H4 no N 39 . 16609 RIO 40 . SING C5 H5 no N 40 . 16609 RIO 41 . SING O4 HO4 no N 41 . 16609 RIO 42 . SING C6 H6 no N 42 . 16609 RIO 43 . SING N1 HN1 no N 43 . 16609 RIO 44 . SING N1 HN1A no N 44 . 16609 RIO 45 . SING C7 H7 no N 45 . 16609 RIO 46 . SING C7 H7A no N 46 . 16609 RIO 47 . SING C8 H8 no N 47 . 16609 RIO 48 . SING N2 HN2 no N 48 . 16609 RIO 49 . SING N2 HN2A no N 49 . 16609 RIO 50 . SING C9 H9 no N 50 . 16609 RIO 51 . SING C10 H10 no N 51 . 16609 RIO 52 . SING C11 H11 no N 52 . 16609 RIO 53 . SING C12 H12 no N 53 . 16609 RIO 54 . SING C12 H12A no N 54 . 16609 RIO 55 . SING N3 HN3 no N 55 . 16609 RIO 56 . SING N3 HN3A no N 56 . 16609 RIO 57 . SING C13 H13 no N 57 . 16609 RIO 58 . SING O7 HO7 no N 58 . 16609 RIO 59 . SING C14 H14 no N 59 . 16609 RIO 60 . SING O8 HO8 no N 60 . 16609 RIO 61 . SING C15 H15 no N 61 . 16609 RIO 62 . SING N4 HN4 no N 62 . 16609 RIO 63 . SING N4 HN4A no N 63 . 16609 RIO 64 . SING C16 H16 no N 64 . 16609 RIO 65 . SING O9 HO9 no N 65 . 16609 RIO 66 . SING C17 H17 no N 66 . 16609 RIO 67 . SING O10 HO10 no N 67 . 16609 RIO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16609 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.2' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Neo-Aptamer 'natural abundance' . . 1 $Neo-Aptamer . . 1.0 . . mM . . . . 16609 1 2 Ribostamycin 'natural abundance' . . 2 $RIO . . 1.1 . . mM . . . . 16609 1 3 'potassium cloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16609 1 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16609 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16609 1 6 D20 'natural abundance' . . . . . . 10 . . % . . . . 16609 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16609 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.2' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Neo-Aptamer [U-15N] . . 1 $Neo-Aptamer . . 1.3 . . mM . . . . 16609 2 2 Ribostamycin 'natural abundance' . . 2 $RIO . . 1.4 . . mM . . . . 16609 2 3 'potassium cloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16609 2 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16609 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16609 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16609 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16609 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.2' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Neo-Aptamer '[U-13C; U-15N]' . . 1 $Neo-Aptamer . . 1.4 . . mM . . . . 16609 3 2 Ribostamycin 'natural abundance' . . 2 $RIO . . 1.5 . . mM . . . . 16609 3 3 'potassium cloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16609 3 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16609 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16609 3 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16609 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16609 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.2' _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 Neo-Aptamer '[U-13C; U-15N]' . . 1 $Neo-Aptamer . . 1.4 . . mM . . . . 16609 4 2 Ribostamycin 'natural abundance' . . 2 $RIO . . 1.5 . . mM . . . . 16609 4 3 'potassium cloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16609 4 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16609 4 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16609 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 16609 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.2' _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 Neo-Aptamer '[U-13C; U-15N; U-2H]' . . 1 $Neo-Aptamer . . 1.2 . . mM . . . . 16609 5 2 Ribostamycin 'natural abundance' . . 2 $RIO . . 1.3 . . mM . . . . 16609 5 3 'potassium cloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16609 5 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16609 5 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16609 5 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 16609 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.2 . pH 16609 1 pressure 1 . atm 16609 1 temperature 283 . K 16609 1 stop_ save_ save_condition_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_2 _Sample_condition_list.Entry_ID 16609 _Sample_condition_list.ID 2 _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 pH 6.2 . pH 16609 2 pressure 1 . atm 16609 2 temperature 298 . K 16609 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16609 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16609 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16609 1 processing 16609 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16609 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 16609 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16609 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16609 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'cryogenic probehead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16609 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'cryogenic probehead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16609 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'cryogenic probehead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 16609 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details 'cryogenic probehead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 16609 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details 'cryogenic probehead' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 16609 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 600 'cryogenic probehead' . . 16609 1 2 spectrometer_2 Bruker Avance . 700 'cryogenic probehead' . . 16609 1 3 spectrometer_3 Bruker Avance . 800 'cryogenic probehead' . . 16609 1 4 spectrometer_4 Bruker Avance . 900 'cryogenic probehead' . . 16609 1 5 spectrometer_5 Bruker Avance . 950 'cryogenic probehead' . . 16609 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 16609 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H-HS11ECHO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 16609 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 16609 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $condition_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 16609 1 4 '2D 1H-15N-HNN-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $condition_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16609 1 5 '2D 1H-13C-HNCO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $condition_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16609 1 6 '2D 1H-13C H5(6)C5(6)C4N3H' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $condition_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16609 1 7 '2D 1H-15N HCN' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $condition_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16609 1 8 '3D 1H-15N NOESY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $condition_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16609 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $condition_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16609 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $condition_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16609 1 11 '3D HCCH-COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $condition_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16609 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $condition_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16609 1 13 '3D 1H-13C NOESY-HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $condition_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16609 1 14 '3D 1H-13C NOESY-HMQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $condition_2 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 16609 1 15 '2D 1H-31P' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $condition_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16609 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID 16609 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 16609 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.00000000 . . . . . . . . . 16609 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.10132911 . . . . . . . . . 16609 1 P 31 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.404808636 . . . . . . . . . 16609 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16609 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _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 2 '2D 1H-1H NOESY' . . . 16609 1 3 '2D 1H-15N HSQC' . . . 16609 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 16609 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1 H 1 12.763 0.020 . 1 . . . . 1 G H1 . 16609 1 2 . 1 1 1 1 G N1 N 15 147.998 0.400 . 1 . . . . 1 G N1 . 16609 1 3 . 1 1 2 2 G H1 H 1 11.523 0.020 . 1 . . . . 2 G H1 . 16609 1 4 . 1 1 2 2 G H21 H 1 6.089 0.020 . 2 . . . . 2 G H21 . 16609 1 5 . 1 1 2 2 G H22 H 1 6.089 0.020 . 2 . . . . 2 G H22 . 16609 1 6 . 1 1 2 2 G N1 N 15 145.381 0.400 . 1 . . . . 2 G N1 . 16609 1 7 . 1 1 2 2 G N2 N 15 72.956 0.400 . 1 . . . . 2 G N2 . 16609 1 8 . 1 1 3 3 C H41 H 1 8.051 0.020 . 2 . . . . 3 C H41 . 16609 1 9 . 1 1 3 3 C H42 H 1 6.837 0.020 . 2 . . . . 3 C H42 . 16609 1 10 . 1 1 3 3 C N4 N 15 98.738 0.400 . 1 . . . . 3 C N4 . 16609 1 11 . 1 1 4 4 U H3 H 1 13.744 0.020 . 1 . . . . 4 U H3 . 16609 1 12 . 1 1 4 4 U N3 N 15 161.678 0.400 . 1 . . . . 4 U N3 . 16609 1 13 . 1 1 5 5 G H1 H 1 12.274 0.020 . 1 . . . . 5 G H1 . 16609 1 14 . 1 1 5 5 G H21 H 1 6.996 0.020 . 2 . . . . 5 G H21 . 16609 1 15 . 1 1 5 5 G H22 H 1 5.053 0.020 . 2 . . . . 5 G H22 . 16609 1 16 . 1 1 5 5 G N1 N 15 147.055 0.400 . 1 . . . . 5 G N1 . 16609 1 17 . 1 1 6 6 C H41 H 1 7.193 0.020 . 2 . . . . 6 C H41 . 16609 1 18 . 1 1 6 6 C H42 H 1 7.193 0.020 . 2 . . . . 6 C H42 . 16609 1 19 . 1 1 6 6 C N4 N 15 95.055 0.400 . 1 . . . . 6 C N4 . 16609 1 20 . 1 1 9 9 G H1 H 1 13.559 0.020 . 1 . . . . 9 G H1 . 16609 1 21 . 1 1 9 9 G N1 N 15 148.417 0.400 . 1 . . . . 9 G N1 . 16609 1 22 . 1 1 10 10 U H3 H 1 11.326 0.020 . 1 . . . . 10 U H3 . 16609 1 23 . 1 1 10 10 U N3 N 15 158.776 0.400 . 1 . . . . 10 U N3 . 16609 1 24 . 1 1 11 11 C H41 H 1 7.515 0.020 . 2 . . . . 11 C H41 . 16609 1 25 . 1 1 11 11 C H42 H 1 7.049 0.020 . 2 . . . . 11 C H42 . 16609 1 26 . 1 1 11 11 C N4 N 15 104.167 0.400 . 1 . . . . 11 C N4 . 16609 1 27 . 1 1 12 12 C H41 H 1 7.861 0.020 . 2 . . . . 12 C H41 . 16609 1 28 . 1 1 12 12 C H42 H 1 6.237 0.020 . 2 . . . . 12 C H42 . 16609 1 29 . 1 1 12 12 C N4 N 15 97.029 0.400 . 1 . . . . 12 C N4 . 16609 1 30 . 1 1 13 13 U H3 H 1 11.716 0.020 . 1 . . . . 13 U H3 . 16609 1 31 . 1 1 13 13 U N3 N 15 157.568 0.400 . 1 . . . . 13 U N3 . 16609 1 32 . 1 1 14 14 U H3 H 1 10.766 0.020 . 1 . . . . 14 U H3 . 16609 1 33 . 1 1 14 14 U HO2' H 1 8.801 0.020 . 1 . . . . 14 U HO2' . 16609 1 34 . 1 1 14 14 U N3 N 15 158.703 0.400 . 1 . . . . 14 U N3 . 16609 1 35 . 1 1 16 16 A H61 H 1 6.543 0.020 . 2 . . . . 16 A H61 . 16609 1 36 . 1 1 16 16 A H62 H 1 6.543 0.020 . 2 . . . . 16 A H62 . 16609 1 37 . 1 1 16 16 A HO2' H 1 7.749 0.020 . 1 . . . . 16 A HO2' . 16609 1 38 . 1 1 16 16 A N6 N 15 80.740 0.400 . 1 . . . . 16 A N6 . 16609 1 39 . 1 1 18 18 U H3 H 1 9.851 0.020 . 1 . . . . 18 U H3 . 16609 1 40 . 1 1 18 18 U N3 N 15 154.363 0.400 . 1 . . . . 18 U N3 . 16609 1 41 . 1 1 19 19 G H1 H 1 12.894 0.020 . 1 . . . . 19 G H1 . 16609 1 42 . 1 1 19 19 G H21 H 1 8.839 0.020 . 2 . . . . 19 G H21 . 16609 1 43 . 1 1 19 19 G H22 H 1 6.404 0.020 . 2 . . . . 19 G H22 . 16609 1 44 . 1 1 19 19 G N1 N 15 147.959 0.400 . 1 . . . . 19 G N1 . 16609 1 45 . 1 1 19 19 G N2 N 15 77.007 0.400 . 1 . . . . 19 G N2 . 16609 1 46 . 1 1 20 20 G H1 H 1 12.820 0.020 . 1 . . . . 20 G H1 . 16609 1 47 . 1 1 20 20 G H21 H 1 7.927 0.020 . 2 . . . . 20 G H21 . 16609 1 48 . 1 1 20 20 G H22 H 1 5.707 0.020 . 2 . . . . 20 G H22 . 16609 1 49 . 1 1 20 20 G N1 N 15 149.521 0.400 . 1 . . . . 20 G N1 . 16609 1 50 . 1 1 20 20 G N2 N 15 74.279 0.400 . 1 . . . . 20 G N2 . 16609 1 51 . 1 1 21 21 U N3 N 15 155.312 0.400 . 1 . . . . 21 U N3 . 16609 1 52 . 1 1 22 22 C H41 H 1 8.274 0.020 . 2 . . . . 22 C H41 . 16609 1 53 . 1 1 22 22 C H42 H 1 7.823 0.020 . 2 . . . . 22 C H42 . 16609 1 54 . 1 1 22 22 C N4 N 15 104.247 0.400 . 1 . . . . 22 C N4 . 16609 1 55 . 1 1 23 23 C H41 H 1 8.217 0.020 . 2 . . . . 23 C H41 . 16609 1 56 . 1 1 23 23 C H42 H 1 7.280 0.020 . 2 . . . . 23 C H42 . 16609 1 57 . 1 1 23 23 C N4 N 15 102.228 0.400 . 1 . . . . 23 C N4 . 16609 1 58 . 1 1 24 24 A H61 H 1 7.632 0.020 . 2 . . . . 24 A H61 . 16609 1 59 . 1 1 24 24 A H62 H 1 6.231 0.020 . 2 . . . . 24 A H62 . 16609 1 60 . 1 1 25 25 G H1 H 1 13.556 0.020 . 1 . . . . 25 G H1 . 16609 1 61 . 1 1 25 25 G H21 H 1 8.131 0.020 . 2 . . . . 25 G H21 . 16609 1 62 . 1 1 25 25 G H22 H 1 6.037 0.020 . 2 . . . . 25 G H22 . 16609 1 63 . 1 1 25 25 G N1 N 15 148.451 0.400 . 1 . . . . 25 G N1 . 16609 1 64 . 1 1 25 25 G N2 N 15 74.320 0.400 . 1 . . . . 25 G N2 . 16609 1 65 . 1 1 26 26 U H3 H 1 12.048 0.020 . 1 . . . . 26 U H3 . 16609 1 66 . 1 1 26 26 U N3 N 15 159.005 0.400 . 1 . . . . 26 U N3 . 16609 1 67 . 1 1 27 27 C H41 H 1 8.453 0.020 . 2 . . . . 27 C H41 . 16609 1 68 . 1 1 27 27 C H42 H 1 6.845 0.020 . 2 . . . . 27 C H42 . 16609 1 69 . 1 1 27 27 C N4 N 15 98.846 0.400 . 1 . . . . 27 C N4 . 16609 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 16609 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $condition_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err 0.09 _Assigned_chem_shift_list.Chem_shift_13C_err 0.22 _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 10 '2D 1H-13C HSQC' . . . 16609 2 11 '3D HCCH-COSY' . . . 16609 2 12 '3D HCCH-TOCSY' . . . 16609 2 13 '3D 1H-13C NOESY-HSQC' . . . 16609 2 14 '3D 1H-13C NOESY-HMQC' . . . 16609 2 15 '2D 1H-31P' . . . 16609 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 5.895 0.02 . . . . . . 1 G H1' . 16609 2 2 . 1 1 1 1 G H2' H 1 4.897 0.02 . . . . . . 1 G H2' . 16609 2 3 . 1 1 1 1 G H3' H 1 4.700 0.02 . . . . . . 1 G H3' . 16609 2 4 . 1 1 1 1 G H4' H 1 4.61 0.02 . . . . . . 1 G H4' . 16609 2 5 . 1 1 1 1 G H5' H 1 4.347 0.02 . . . . . . 1 G H5' . 16609 2 6 . 1 1 1 1 G H5'' H 1 4.524 0.02 . . . . . . 1 G H5'' . 16609 2 7 . 1 1 1 1 G H8 H 1 8.264 0.02 . . . . . . 1 G H8 . 16609 2 8 . 1 1 1 1 G C1' C 13 92.054 0.4 . . . . . . 1 G C1' . 16609 2 9 . 1 1 1 1 G C2' C 13 75.171 0.4 . . . . . . 1 G C2' . 16609 2 10 . 1 1 1 1 G C3' C 13 74.021 0.4 . . . . . . 1 G C3' . 16609 2 11 . 1 1 1 1 G C4' C 13 83.13 0.4 . . . . . . 1 G C4' . 16609 2 12 . 1 1 1 1 G C5' C 13 63.901 0.4 . . . . . . 1 G C5' . 16609 2 13 . 1 1 1 1 G C8 C 13 139.42 0.4 . . . . . . 1 G C8 . 16609 2 14 . 1 1 1 1 G N9 N 15 175 0 . . . . . . 1 G N9 . 16609 2 15 . 1 1 2 2 G H1' H 1 5.987 0.02 . . . . . . 2 G H1' . 16609 2 16 . 1 1 2 2 G H2' H 1 4.822 0.02 . . . . . . 2 G H2' . 16609 2 17 . 1 1 2 2 G H3' H 1 4.55 0.02 . . . . . . 2 G H3' . 16609 2 18 . 1 1 2 2 G H4' H 1 4.606 0.02 . . . . . . 2 G H4' . 16609 2 19 . 1 1 2 2 G H5' H 1 4.293 0.02 . . . . . . 2 G H5' . 16609 2 20 . 1 1 2 2 G H8 H 1 7.626 0.02 . . . . . . 2 G H8 . 16609 2 21 . 1 1 2 2 G C1' C 13 93.118 0.4 . . . . . . 2 G C1' . 16609 2 22 . 1 1 2 2 G C2' C 13 75.004 0.4 . . . . . . 2 G C2' . 16609 2 23 . 1 1 2 2 G C3' C 13 72.712 0.4 . . . . . . 2 G C3' . 16609 2 24 . 1 1 2 2 G C4' C 13 82.242 0.4 . . . . . . 2 G C4' . 16609 2 25 . 1 1 2 2 G C5' C 13 66.421 0.4 . . . . . . 2 G C5' . 16609 2 26 . 1 1 2 2 G C8 C 13 137.233 0.4 . . . . . . 2 G C8 . 16609 2 27 . 1 1 2 2 G N9 N 15 175.5 0 . . . . . . 2 G N9 . 16609 2 28 . 1 1 3 3 C H1' H 1 5.594 0.02 . . . . . . 3 C H1' . 16609 2 29 . 1 1 3 3 C H2' H 1 4.383 0.02 . . . . . . 3 C H2' . 16609 2 30 . 1 1 3 3 C H3' H 1 4.572 0.02 . . . . . . 3 C H3' . 16609 2 31 . 1 1 3 3 C H4' H 1 4.511 0.02 . . . . . . 3 C H4' . 16609 2 32 . 1 1 3 3 C H5 H 1 5.547 0.02 . . . . . . 3 C H5 . 16609 2 33 . 1 1 3 3 C H5' H 1 4.151 0.02 . . . . . . 3 C H5' . 16609 2 34 . 1 1 3 3 C H5'' H 1 4.611 0.02 . . . . . . 3 C H5'' . 16609 2 35 . 1 1 3 3 C H6 H 1 7.824 0.02 . . . . . . 3 C H6 . 16609 2 36 . 1 1 3 3 C C1' C 13 94.027 0.4 . . . . . . 3 C C1' . 16609 2 37 . 1 1 3 3 C C2' C 13 75.39 0.4 . . . . . . 3 C C2' . 16609 2 38 . 1 1 3 3 C C3' C 13 71.894 0.4 . . . . . . 3 C C3' . 16609 2 39 . 1 1 3 3 C C4' C 13 81.811 0.4 . . . . . . 3 C C4' . 16609 2 40 . 1 1 3 3 C C5 C 13 97.306 0.4 . . . . . . 3 C C5 . 16609 2 41 . 1 1 3 3 C C5' C 13 65.671 0.4 . . . . . . 3 C C5' . 16609 2 42 . 1 1 3 3 C C6 C 13 140.901 0.4 . . . . . . 3 C C6 . 16609 2 43 . 1 1 3 3 C N1 N 15 168 0 . . . . . . 3 C N1 . 16609 2 44 . 1 1 4 4 U H1' H 1 5.557 0.02 . . . . . . 4 U H1' . 16609 2 45 . 1 1 4 4 U H2' H 1 4.269 0.02 . . . . . . 4 U H2' . 16609 2 46 . 1 1 4 4 U H3' H 1 4.683 0.02 . . . . . . 4 U H3' . 16609 2 47 . 1 1 4 4 U H4' H 1 4.455 0.02 . . . . . . 4 U H4' . 16609 2 48 . 1 1 4 4 U H5 H 1 5.553 0.02 . . . . . . 4 U H5 . 16609 2 49 . 1 1 4 4 U H5' H 1 4.171 0.02 . . . . . . 4 U H5' . 16609 2 50 . 1 1 4 4 U H5'' H 1 4.651 0.02 . . . . . . 4 U H5'' . 16609 2 51 . 1 1 4 4 U H6 H 1 7.975 0.02 . . . . . . 4 U H6 . 16609 2 52 . 1 1 4 4 U C1' C 13 94.245 0.4 . . . . . . 4 U C1' . 16609 2 53 . 1 1 4 4 U C2' C 13 74.976 0.4 . . . . . . 4 U C2' . 16609 2 54 . 1 1 4 4 U C3' C 13 71.879 0.4 . . . . . . 4 U C3' . 16609 2 55 . 1 1 4 4 U C4' C 13 82.156 0.4 . . . . . . 4 U C4' . 16609 2 56 . 1 1 4 4 U C5 C 13 102.623 0.4 . . . . . . 4 U C5 . 16609 2 57 . 1 1 4 4 U C5' C 13 63.991 0.4 . . . . . . 4 U C5' . 16609 2 58 . 1 1 4 4 U C6 C 13 142.371 0.4 . . . . . . 4 U C6 . 16609 2 59 . 1 1 4 4 U N1 N 15 165.7 0 . . . . . . 4 U N1 . 16609 2 60 . 1 1 5 5 G H1' H 1 5.863 0.02 . . . . . . 5 G H1' . 16609 2 61 . 1 1 5 5 G H2' H 1 5.024 0.02 . . . . . . 5 G H2' . 16609 2 62 . 1 1 5 5 G H3' H 1 4.587 0.02 . . . . . . 5 G H3' . 16609 2 63 . 1 1 5 5 G H4' H 1 4.768 0.02 . . . . . . 5 G H4' . 16609 2 64 . 1 1 5 5 G H5' H 1 4.233 0.02 . . . . . . 5 G H5' . 16609 2 65 . 1 1 5 5 G H5'' H 1 4.610 0.02 . . . . . . 5 G H5'' . 16609 2 66 . 1 1 5 5 G H8 H 1 8.19 0.02 . . . . . . 5 G H8 . 16609 2 67 . 1 1 5 5 G C1' C 13 88.656 0.4 . . . . . . 5 G C1' . 16609 2 68 . 1 1 5 5 G C2' C 13 78.288 0.4 . . . . . . 5 G C2' . 16609 2 69 . 1 1 5 5 G C3' C 13 77.536 0.4 . . . . . . 5 G C3' . 16609 2 70 . 1 1 5 5 G C4' C 13 87.105 0.4 . . . . . . 5 G C4' . 16609 2 71 . 1 1 5 5 G C5' C 13 67.681 0.4 . . . . . . 5 G C5' . 16609 2 72 . 1 1 5 5 G C8 C 13 138.591 0.4 . . . . . . 5 G C8 . 16609 2 73 . 1 1 5 5 G N9 N 15 174.5 0 . . . . . . 5 G N9 . 16609 2 74 . 1 1 6 6 C H1' H 1 5.834 0.02 . . . . . . 6 C H1' . 16609 2 75 . 1 1 6 6 C H2' H 1 4.307 0.02 . . . . . . 6 C H2' . 16609 2 76 . 1 1 6 6 C H3' H 1 4.823 0.02 . . . . . . 6 C H3' . 16609 2 77 . 1 1 6 6 C H4' H 1 4.68 0.02 . . . . . . 6 C H4' . 16609 2 78 . 1 1 6 6 C H5 H 1 6.043 0.02 . . . . . . 6 C H5 . 16609 2 79 . 1 1 6 6 C H5' H 1 4.287 0.02 . . . . . . 6 C H5' . 16609 2 80 . 1 1 6 6 C H5'' H 1 4.737 0.02 . . . . . . 6 C H5'' . 16609 2 81 . 1 1 6 6 C H6 H 1 7.712 0.02 . . . . . . 6 C H6 . 16609 2 82 . 1 1 6 6 C C1' C 13 89.636 0.4 . . . . . . 6 C C1' . 16609 2 83 . 1 1 6 6 C C2' C 13 76.642 0.4 . . . . . . 6 C C2' . 16609 2 84 . 1 1 6 6 C C3' C 13 77.433 0.4 . . . . . . 6 C C3' . 16609 2 85 . 1 1 6 6 C C4' C 13 85.18 0.4 . . . . . . 6 C C4' . 16609 2 86 . 1 1 6 6 C C5 C 13 99.157 0.4 . . . . . . 6 C C5 . 16609 2 87 . 1 1 6 6 C C5' C 13 68.6151 0.4 . . . . . . 6 C C5' . 16609 2 88 . 1 1 6 6 C C6 C 13 142.503 0.4 . . . . . . 6 C C6 . 16609 2 89 . 1 1 6 6 C N1 N 15 167 0 . . . . . . 6 C N1 . 16609 2 90 . 1 1 6 6 C P P 31 -0.356 0 . . . . . . 6 C P . 16609 2 91 . 1 1 7 7 U H1' H 1 6.15 0.02 . . . . . . 7 U H1' . 16609 2 92 . 1 1 7 7 U H2' H 1 4.476 0.02 . . . . . . 7 U H2' . 16609 2 93 . 1 1 7 7 U H3' H 1 4.733 0.02 . . . . . . 7 U H3' . 16609 2 94 . 1 1 7 7 U H4' H 1 4.656 0.02 . . . . . . 7 U H4' . 16609 2 95 . 1 1 7 7 U H5 H 1 6.045 0.02 . . . . . . 7 U H5 . 16609 2 96 . 1 1 7 7 U H5' H 1 4.256 0.02 . . . . . . 7 U H5' . 16609 2 97 . 1 1 7 7 U H5'' H 1 4.311 0.02 . . . . . . 7 U H5'' . 16609 2 98 . 1 1 7 7 U H6 H 1 7.963 0.02 . . . . . . 7 U H6 . 16609 2 99 . 1 1 7 7 U C1' C 13 89.859 0.4 . . . . . . 7 U C1' . 16609 2 100 . 1 1 7 7 U C2' C 13 75.473 0.4 . . . . . . 7 U C2' . 16609 2 101 . 1 1 7 7 U C3' C 13 77.047 0.4 . . . . . . 7 U C3' . 16609 2 102 . 1 1 7 7 U C4' C 13 85.569 0.4 . . . . . . 7 U C4' . 16609 2 103 . 1 1 7 7 U C5 C 13 105.806 0.4 . . . . . . 7 U C5 . 16609 2 104 . 1 1 7 7 U C5' C 13 68.041 0.4 . . . . . . 7 U C5' . 16609 2 105 . 1 1 7 7 U C6 C 13 144.073 0.4 . . . . . . 7 U C6 . 16609 2 106 . 1 1 7 7 U N1 N 15 164.8 0 . . . . . . 7 U N1 . 16609 2 107 . 1 1 7 7 U P P 31 -0.361 0.02 . . . . . . 7 U P . 16609 2 108 . 1 1 8 8 U H1' H 1 6.22 0.02 . . . . . . 8 U H1' . 16609 2 109 . 1 1 8 8 U H2' H 1 4.608 0.02 . . . . . . 8 U H2' . 16609 2 110 . 1 1 8 8 U H3' H 1 4.572 0.02 . . . . . . 8 U H3' . 16609 2 111 . 1 1 8 8 U H4' H 1 4.566 0.02 . . . . . . 8 U H4' . 16609 2 112 . 1 1 8 8 U H5 H 1 5.961 0.02 . . . . . . 8 U H5 . 16609 2 113 . 1 1 8 8 U H5' H 1 4.371 0.02 . . . . . . 8 U H5' . 16609 2 114 . 1 1 8 8 U H5'' H 1 4.393 0.02 . . . . . . 8 U H5'' . 16609 2 115 . 1 1 8 8 U H6 H 1 7.871 0.02 . . . . . . 8 U H6 . 16609 2 116 . 1 1 8 8 U C1' C 13 93.806 0.4 . . . . . . 8 U C1' . 16609 2 117 . 1 1 8 8 U C2' C 13 75.883 0.4 . . . . . . 8 U C2' . 16609 2 118 . 1 1 8 8 U C3' C 13 75.831 0.4 . . . . . . 8 U C3' . 16609 2 119 . 1 1 8 8 U C4' C 13 84.078 0.4 . . . . . . 8 U C4' . 16609 2 120 . 1 1 8 8 U C5 C 13 104.796 0.4 . . . . . . 8 U C5 . 16609 2 121 . 1 1 8 8 U C5' C 13 68.771 0.4 . . . . . . 8 U C5' . 16609 2 122 . 1 1 8 8 U C6 C 13 144.206 0.4 . . . . . . 8 U C6 . 16609 2 123 . 1 1 8 8 U N1 N 15 165.8 0 . . . . . . 8 U N1 . 16609 2 124 . 1 1 8 8 U P P 31 -0.494 0.02 . . . . . . 8 U P . 16609 2 125 . 1 1 9 9 G H1' H 1 5.791 0.02 . . . . . . 9 G H1' . 16609 2 126 . 1 1 9 9 G H2' H 1 4.906 0.02 . . . . . . 9 G H2' . 16609 2 127 . 1 1 9 9 G H3' H 1 4.506 0.02 . . . . . . 9 G H3' . 16609 2 128 . 1 1 9 9 G H5' H 1 4.158 0.02 . . . . . . 9 G H5' . 16609 2 129 . 1 1 9 9 G H5'' H 1 4.642 0.02 . . . . . . 9 G H5'' . 16609 2 130 . 1 1 9 9 G H8 H 1 8.273 0.02 . . . . . . 9 G H8 . 16609 2 131 . 1 1 9 9 G C1' C 13 94.38 0.4 . . . . . . 9 G C1' . 16609 2 132 . 1 1 9 9 G C2' C 13 74.305 0.4 . . . . . . 9 G C2' . 16609 2 133 . 1 1 9 9 G C3' C 13 72.413 0.4 . . . . . . 9 G C3' . 16609 2 134 . 1 1 9 9 G C5' C 13 63.761 0.4 . . . . . . 9 G C5' . 16609 2 135 . 1 1 9 9 G C8 C 13 138.505 0.4 . . . . . . 9 G C8 . 16609 2 136 . 1 1 9 9 G N9 N 15 174.5 0 . . . . . . 9 G N9 . 16609 2 137 . 1 1 9 9 G P P 31 -3.22 0.02 . . . . . . 9 G P . 16609 2 138 . 1 1 10 10 U H1' H 1 5.641 0.02 . . . . . . 10 U H1' . 16609 2 139 . 1 1 10 10 U H2' H 1 3.754 0.02 . . . . . . 10 U H2' . 16609 2 140 . 1 1 10 10 U H3' H 1 4.591 0.02 . . . . . . 10 U H3' . 16609 2 141 . 1 1 10 10 U H4' H 1 4.401 0.02 . . . . . . 10 U H4' . 16609 2 142 . 1 1 10 10 U H5 H 1 5.292 0.02 . . . . . . 10 U H5 . 16609 2 143 . 1 1 10 10 U H5' H 1 4.143 0.02 . . . . . . 10 U H5' . 16609 2 144 . 1 1 10 10 U H5'' H 1 4.488 0.02 . . . . . . 10 U H5'' . 16609 2 145 . 1 1 10 10 U H6 H 1 8.039 0.02 . . . . . . 10 U H6 . 16609 2 146 . 1 1 10 10 U C1' C 13 94.173 0.4 . . . . . . 10 U C1' . 16609 2 147 . 1 1 10 10 U C2' C 13 75.433 0.4 . . . . . . 10 U C2' . 16609 2 148 . 1 1 10 10 U C3' C 13 72.133 0.4 . . . . . . 10 U C3' . 16609 2 149 . 1 1 10 10 U C4' C 13 82.995 0.4 . . . . . . 10 U C4' . 16609 2 150 . 1 1 10 10 U C5 C 13 102.083 0.4 . . . . . . 10 U C5 . 16609 2 151 . 1 1 10 10 U C5' C 13 64.091 0.4 . . . . . . 10 U C5' . 16609 2 152 . 1 1 10 10 U C6 C 13 143.476 0.4 . . . . . . 10 U C6 . 16609 2 153 . 1 1 10 10 U N1 N 15 166.9 0 . . . . . . 10 U N1 . 16609 2 154 . 1 1 11 11 C H1' H 1 5.694 0.02 . . . . . . 11 C H1' . 16609 2 155 . 1 1 11 11 C H2' H 1 4.513 0.02 . . . . . . 11 C H2' . 16609 2 156 . 1 1 11 11 C H3' H 1 4.686 0.02 . . . . . . 11 C H3' . 16609 2 157 . 1 1 11 11 C H4' H 1 4.422 0.02 . . . . . . 11 C H4' . 16609 2 158 . 1 1 11 11 C H5 H 1 5.913 0.02 . . . . . . 11 C H5 . 16609 2 159 . 1 1 11 11 C H5' H 1 4.064 0.02 . . . . . . 11 C H5' . 16609 2 160 . 1 1 11 11 C H5'' H 1 4.349 0.02 . . . . . . 11 C H5'' . 16609 2 161 . 1 1 11 11 C H6 H 1 7.763 0.02 . . . . . . 11 C H6 . 16609 2 162 . 1 1 11 11 C C1' C 13 90.741 0.4 . . . . . . 11 C C1' . 16609 2 163 . 1 1 11 11 C C2' C 13 74.024 0.4 . . . . . . 11 C C2' . 16609 2 164 . 1 1 11 11 C C3' C 13 76.291 0.4 . . . . . . 11 C C3' . 16609 2 165 . 1 1 11 11 C C4' C 13 83.926 0.4 . . . . . . 11 C C4' . 16609 2 166 . 1 1 11 11 C C5 C 13 98.919 0.4 . . . . . . 11 C C5 . 16609 2 167 . 1 1 11 11 C C5' C 13 66.331 0.4 . . . . . . 11 C C5' . 16609 2 168 . 1 1 11 11 C C6 C 13 143.136 0.4 . . . . . . 11 C C6 . 16609 2 169 . 1 1 11 11 C N1 N 15 166.5 0 . . . . . . 11 C N1 . 16609 2 170 . 1 1 12 12 C H1' H 1 5.649 0.02 . . . . . . 12 C H1' . 16609 2 171 . 1 1 12 12 C H2' H 1 4.476 0.02 . . . . . . 12 C H2' . 16609 2 172 . 1 1 12 12 C H3' H 1 4.101 0.02 . . . . . . 12 C H3' . 16609 2 173 . 1 1 12 12 C H5 H 1 5.203 0.02 . . . . . . 12 C H5 . 16609 2 174 . 1 1 12 12 C H5' H 1 4.286 0.02 . . . . . . 12 C H5' . 16609 2 175 . 1 1 12 12 C H5'' H 1 4.471 0.02 . . . . . . 12 C H5'' . 16609 2 176 . 1 1 12 12 C H6 H 1 7.758 0.02 . . . . . . 12 C H6 . 16609 2 177 . 1 1 12 12 C C1' C 13 94.275 0.4 . . . . . . 12 C C1' . 16609 2 178 . 1 1 12 12 C C2' C 13 75.59 0.4 . . . . . . 12 C C2' . 16609 2 179 . 1 1 12 12 C C3' C 13 73.019 0.4 . . . . . . 12 C C3' . 16609 2 180 . 1 1 12 12 C C5 C 13 97.722 0.4 . . . . . . 12 C C5 . 16609 2 181 . 1 1 12 12 C C5' C 13 67.441 0.4 . . . . . . 12 C C5' . 16609 2 182 . 1 1 12 12 C C6 C 13 142.404 0.4 . . . . . . 12 C C6 . 16609 2 183 . 1 1 12 12 C N1 N 15 168.2 0 . . . . . . 12 C N1 . 16609 2 184 . 1 1 13 13 U H1' H 1 5.739 0.02 . . . . . . 13 U H1' . 16609 2 185 . 1 1 13 13 U H2' H 1 4.265 0.02 . . . . . . 13 U H2' . 16609 2 186 . 1 1 13 13 U H3' H 1 4.481 0.02 . . . . . . 13 U H3' . 16609 2 187 . 1 1 13 13 U H4' H 1 4.416 0.02 . . . . . . 13 U H4' . 16609 2 188 . 1 1 13 13 U H5 H 1 5.55 0.02 . . . . . . 13 U H5 . 16609 2 189 . 1 1 13 13 U H5' H 1 4.106 0.02 . . . . . . 13 U H5' . 16609 2 190 . 1 1 13 13 U H5'' H 1 4.474 0.02 . . . . . . 13 U H5'' . 16609 2 191 . 1 1 13 13 U H6 H 1 7.981 0.02 . . . . . . 13 U H6 . 16609 2 192 . 1 1 13 13 U C1' C 13 93.184 0.4 . . . . . . 13 U C1' . 16609 2 193 . 1 1 13 13 U C2' C 13 75.574 0.4 . . . . . . 13 U C2' . 16609 2 194 . 1 1 13 13 U C3' C 13 71.353 0.4 . . . . . . 13 U C3' . 16609 2 195 . 1 1 13 13 U C4' C 13 82.0152 0.4 . . . . . . 13 U C4' . 16609 2 196 . 1 1 13 13 U C5 C 13 104.909 0.4 . . . . . . 13 U C5 . 16609 2 197 . 1 1 13 13 U C5' C 13 63.901 0.4 . . . . . . 13 U C5' . 16609 2 198 . 1 1 13 13 U C6 C 13 140.381 0.4 . . . . . . 13 U C6 . 16609 2 199 . 1 1 13 13 U N1 N 15 165.7 0 . . . . . . 13 U N1 . 16609 2 200 . 1 1 14 14 U H1' H 1 5.414 0.02 . . . . . . 14 U H1' . 16609 2 201 . 1 1 14 14 U H2' H 1 4.88 0.02 . . . . . . 14 U H2' . 16609 2 202 . 1 1 14 14 U H3' H 1 4.447 0.02 . . . . . . 14 U H3' . 16609 2 203 . 1 1 14 14 U H4' H 1 4.29 0.02 . . . . . . 14 U H4' . 16609 2 204 . 1 1 14 14 U H5 H 1 5.348 0.02 . . . . . . 14 U H5 . 16609 2 205 . 1 1 14 14 U H5' H 1 4.037 0.02 . . . . . . 14 U H5' . 16609 2 206 . 1 1 14 14 U H5'' H 1 4.508 0.02 . . . . . . 14 U H5'' . 16609 2 207 . 1 1 14 14 U H6 H 1 7.507 0.02 . . . . . . 14 U H6 . 16609 2 208 . 1 1 14 14 U C1' C 13 94.498 0.4 . . . . . . 14 U C1' . 16609 2 209 . 1 1 14 14 U C2' C 13 74.192 0.4 . . . . . . 14 U C2' . 16609 2 210 . 1 1 14 14 U C3' C 13 71.983 0.4 . . . . . . 14 U C3' . 16609 2 211 . 1 1 14 14 U C4' C 13 81.691 0.4 . . . . . . 14 U C4' . 16609 2 212 . 1 1 14 14 U C5 C 13 103.074 0.4 . . . . . . 14 U C5 . 16609 2 213 . 1 1 14 14 U C5' C 13 64.401 0.4 . . . . . . 14 U C5' . 16609 2 214 . 1 1 14 14 U C6 C 13 141.54 0.4 . . . . . . 14 U C6 . 16609 2 215 . 1 1 14 14 U N1 N 15 166.5 0 . . . . . . 14 U N1 . 16609 2 216 . 1 1 15 15 U H1' H 1 5.371 0.02 . . . . . . 15 U H1' . 16609 2 217 . 1 1 15 15 U H2' H 1 4.043 0.02 . . . . . . 15 U H2' . 16609 2 218 . 1 1 15 15 U H3' H 1 4.294 0.02 . . . . . . 15 U H3' . 16609 2 219 . 1 1 15 15 U H4' H 1 4.184 0.02 . . . . . . 15 U H4' . 16609 2 220 . 1 1 15 15 U H5 H 1 5.749 0.02 . . . . . . 15 U H5 . 16609 2 221 . 1 1 15 15 U H5' H 1 3.992 0.02 . . . . . . 15 U H5' . 16609 2 222 . 1 1 15 15 U H5'' H 1 4.255 0.02 . . . . . . 15 U H5'' . 16609 2 223 . 1 1 15 15 U H6 H 1 7.698 0.02 . . . . . . 15 U H6 . 16609 2 224 . 1 1 15 15 U C1' C 13 94.612 0.4 . . . . . . 15 U C1' . 16609 2 225 . 1 1 15 15 U C2' C 13 75.604 0.4 . . . . . . 15 U C2' . 16609 2 226 . 1 1 15 15 U C3' C 13 71.196 0.4 . . . . . . 15 U C3' . 16609 2 227 . 1 1 15 15 U C4' C 13 82.472 0.4 . . . . . . 15 U C4' . 16609 2 228 . 1 1 15 15 U C5 C 13 104.081 0.4 . . . . . . 15 U C5 . 16609 2 229 . 1 1 15 15 U C5' C 13 63.271 0.4 . . . . . . 15 U C5' . 16609 2 230 . 1 1 15 15 U C6 C 13 143.001 0.4 . . . . . . 15 U C6 . 16609 2 231 . 1 1 15 15 U N1 N 15 165.9 0 . . . . . . 15 U N1 . 16609 2 232 . 1 1 15 15 U P P 31 1.577 0.02 . . . . . . 15 U P . 16609 2 233 . 1 1 16 16 A H1' H 1 6.329 0.02 . . . . . . 16 A H1' . 16609 2 234 . 1 1 16 16 A H2 H 1 8.389 0.02 . . . . . . 16 A H2 . 16609 2 235 . 1 1 16 16 A H2' H 1 4.065 0.02 . . . . . . 16 A H2' . 16609 2 236 . 1 1 16 16 A H3' H 1 5.17 0.02 . . . . . . 16 A H3' . 16609 2 237 . 1 1 16 16 A H4' H 1 4.271 0.02 . . . . . . 16 A H4' . 16609 2 238 . 1 1 16 16 A H5' H 1 4.041 0.02 . . . . . . 16 A H5' . 16609 2 239 . 1 1 16 16 A H5'' H 1 4.275 0.02 . . . . . . 16 A H5'' . 16609 2 240 . 1 1 16 16 A H8 H 1 8.288 0.02 . . . . . . 16 A H8 . 16609 2 241 . 1 1 16 16 A C1' C 13 92.855 0.4 . . . . . . 16 A C1' . 16609 2 242 . 1 1 16 16 A C2 C 13 144.349 0.4 . . . . . . 16 A C2 . 16609 2 243 . 1 1 16 16 A C2' C 13 76.883 0.4 . . . . . . 16 A C2' . 16609 2 244 . 1 1 16 16 A C3' C 13 72.009 0.4 . . . . . . 16 A C3' . 16609 2 245 . 1 1 16 16 A C4' C 13 83.195 0.4 . . . . . . 16 A C4' . 16609 2 246 . 1 1 16 16 A C5' C 13 63.921 0.4 . . . . . . 16 A C5' . 16609 2 247 . 1 1 16 16 A C8 C 13 142.935 0.4 . . . . . . 16 A C8 . 16609 2 248 . 1 1 16 16 A N9 N 15 174.6 0 . . . . . . 16 A N9 . 16609 2 249 . 1 1 16 16 A P P 31 0.294 0.02 . . . . . . 16 A P . 16609 2 250 . 1 1 17 17 A H1' H 1 6.327 0.02 . . . . . . 17 A H1' . 16609 2 251 . 1 1 17 17 A H2 H 1 8.245 0.02 . . . . . . 17 A H2 . 16609 2 252 . 1 1 17 17 A H2' H 1 5.356 0.02 . . . . . . 17 A H2' . 16609 2 253 . 1 1 17 17 A H3' H 1 5.257 0.02 . . . . . . 17 A H3' . 16609 2 254 . 1 1 17 17 A H4' H 1 4.372 0.02 . . . . . . 17 A H4' . 16609 2 255 . 1 1 17 17 A H5' H 1 4.140 0.02 . . . . . . 17 A H5' . 16609 2 256 . 1 1 17 17 A H5'' H 1 4.106 0.02 . . . . . . 17 A H5'' . 16609 2 257 . 1 1 17 17 A H8 H 1 8.592 0.02 . . . . . . 17 A H8 . 16609 2 258 . 1 1 17 17 A C1' C 13 87.513 0.4 . . . . . . 17 A C1' . 16609 2 259 . 1 1 17 17 A C2 C 13 145.068 0.4 . . . . . . 17 A C2 . 16609 2 260 . 1 1 17 17 A C2' C 13 73.122 0.4 . . . . . . 17 A C2' . 16609 2 261 . 1 1 17 17 A C3' C 13 80.137 0.4 . . . . . . 17 A C3' . 16609 2 262 . 1 1 17 17 A C4' C 13 84.746 0.4 . . . . . . 17 A C4' . 16609 2 263 . 1 1 17 17 A C5' C 13 66.501 0.4 . . . . . . 17 A C5' . 16609 2 264 . 1 1 17 17 A C8 C 13 142.361 0.4 . . . . . . 17 A C8 . 16609 2 265 . 1 1 17 17 A N9 N 15 176.8 0 . . . . . . 17 A N9 . 16609 2 266 . 1 1 17 17 A P P 31 -2.783 0.02 . . . . . . 17 A P . 16609 2 267 . 1 1 18 18 U H1' H 1 4.588 0.02 . . . . . . 18 U H1' . 16609 2 268 . 1 1 18 18 U H2' H 1 4.314 0.02 . . . . . . 18 U H2' . 16609 2 269 . 1 1 18 18 U H3' H 1 4.209 0.02 . . . . . . 18 U H3' . 16609 2 270 . 1 1 18 18 U H4' H 1 3.31 0.02 . . . . . . 18 U H4' . 16609 2 271 . 1 1 18 18 U H5 H 1 5.944 0.02 . . . . . . 18 U H5 . 16609 2 272 . 1 1 18 18 U H5' H 1 4.065 0.02 . . . . . . 18 U H5' . 16609 2 273 . 1 1 18 18 U H6 H 1 7.243 0.02 . . . . . . 18 U H6 . 16609 2 274 . 1 1 18 18 U C1' C 13 93.029 0.4 . . . . . . 18 U C1' . 16609 2 275 . 1 1 18 18 U C2' C 13 74.684 0.4 . . . . . . 18 U C2' . 16609 2 276 . 1 1 18 18 U C3' C 13 71.389 0.4 . . . . . . 18 U C3' . 16609 2 277 . 1 1 18 18 U C4' C 13 81.58 0.4 . . . . . . 18 U C4' . 16609 2 278 . 1 1 18 18 U C5 C 13 106.699 0.4 . . . . . . 18 U C5 . 16609 2 279 . 1 1 18 18 U C5' C 13 63.511 0.4 . . . . . . 18 U C5' . 16609 2 280 . 1 1 18 18 U C6 C 13 142.655 0.4 . . . . . . 18 U C6 . 16609 2 281 . 1 1 18 18 U N1 N 15 165.7 0 . . . . . . 18 U N1 . 16609 2 282 . 1 1 18 18 U P P 31 1.301 0.02 . . . . . . 18 U P . 16609 2 283 . 1 1 19 19 G H1' H 1 5.935 0.02 . . . . . . 19 G H1' . 16609 2 284 . 1 1 19 19 G H2' H 1 4.92 0.02 . . . . . . 19 G H2' . 16609 2 285 . 1 1 19 19 G H3' H 1 4.762 0.02 . . . . . . 19 G H3' . 16609 2 286 . 1 1 19 19 G H4' H 1 4.417 0.02 . . . . . . 19 G H4' . 16609 2 287 . 1 1 19 19 G H5' H 1 4.131 0.02 . . . . . . 19 G H5' . 16609 2 288 . 1 1 19 19 G H5'' H 1 4.466 0.02 . . . . . . 19 G H5'' . 16609 2 289 . 1 1 19 19 G H8 H 1 7.57 0.02 . . . . . . 19 G H8 . 16609 2 290 . 1 1 19 19 G C1' C 13 91.641 0.4 . . . . . . 19 G C1' . 16609 2 291 . 1 1 19 19 G C2' C 13 76.131 0.4 . . . . . . 19 G C2' . 16609 2 292 . 1 1 19 19 G C3' C 13 72.113 0.4 . . . . . . 19 G C3' . 16609 2 293 . 1 1 19 19 G C4' C 13 81.201 0.4 . . . . . . 19 G C4' . 16609 2 294 . 1 1 19 19 G C5' C 13 63.991 0.4 . . . . . . 19 G C5' . 16609 2 295 . 1 1 19 19 G C8 C 13 136.697 0.4 . . . . . . 19 G C8 . 16609 2 296 . 1 1 19 19 G N9 N 15 176.4 0 . . . . . . 19 G N9 . 16609 2 297 . 1 1 19 19 G P P 31 -0.016 0.02 . . . . . . 19 G P . 16609 2 298 . 1 1 20 20 G H1' H 1 5.392 0.02 . . . . . . 20 G H1' . 16609 2 299 . 1 1 20 20 G H2' H 1 4.424 0.02 . . . . . . 20 G H2' . 16609 2 300 . 1 1 20 20 G H3' H 1 4.098 0.02 . . . . . . 20 G H3' . 16609 2 301 . 1 1 20 20 G H4' H 1 4.583 0.02 . . . . . . 20 G H4' . 16609 2 302 . 1 1 20 20 G H5' H 1 4.111 0.02 . . . . . . 20 G H5' . 16609 2 303 . 1 1 20 20 G H5'' H 1 4.273 0.02 . . . . . . 20 G H5'' . 16609 2 304 . 1 1 20 20 G H8 H 1 7.18 0.02 . . . . . . 20 G H8 . 16609 2 305 . 1 1 20 20 G C1' C 13 93.196 0.4 . . . . . . 20 G C1' . 16609 2 306 . 1 1 20 20 G C2' C 13 75.375 0.4 . . . . . . 20 G C2' . 16609 2 307 . 1 1 20 20 G C3' C 13 74.172 0.4 . . . . . . 20 G C3' . 16609 2 308 . 1 1 20 20 G C4' C 13 82.727 0.4 . . . . . . 20 G C4' . 16609 2 309 . 1 1 20 20 G C5' C 13 69.171 0.4 . . . . . . 20 G C5' . 16609 2 310 . 1 1 20 20 G C8 C 13 137.342 0.4 . . . . . . 20 G C8 . 16609 2 311 . 1 1 20 20 G N9 N 15 174.7 0 . . . . . . 20 G N9 . 16609 2 312 . 1 1 21 21 U H1' H 1 5.618 0.02 . . . . . . 21 U H1' . 16609 2 313 . 1 1 21 21 U H2' H 1 4.693 0.02 . . . . . . 21 U H2' . 16609 2 314 . 1 1 21 21 U H3' H 1 4.36 0.02 . . . . . . 21 U H3' . 16609 2 315 . 1 1 21 21 U H4' H 1 4.458 0.02 . . . . . . 21 U H4' . 16609 2 316 . 1 1 21 21 U H5 H 1 5.291 0.02 . . . . . . 21 U H5 . 16609 2 317 . 1 1 21 21 U H5' H 1 4.156 0.02 . . . . . . 21 U H5' . 16609 2 318 . 1 1 21 21 U H5'' H 1 4.689 0.02 . . . . . . 21 U H5'' . 16609 2 319 . 1 1 21 21 U H6 H 1 7.641 0.02 . . . . . . 21 U H6 . 16609 2 320 . 1 1 21 21 U C1' C 13 93.821 0.4 . . . . . . 21 U C1' . 16609 2 321 . 1 1 21 21 U C2' C 13 74.961 0.4 . . . . . . 21 U C2' . 16609 2 322 . 1 1 21 21 U C3' C 13 71.739 0.4 . . . . . . 21 U C3' . 16609 2 323 . 1 1 21 21 U C4' C 13 82.27 0.4 . . . . . . 21 U C4' . 16609 2 324 . 1 1 21 21 U C5 C 13 101.716 0.4 . . . . . . 21 U C5 . 16609 2 325 . 1 1 21 21 U C5' C 13 63.851 0.4 . . . . . . 21 U C5' . 16609 2 326 . 1 1 21 21 U C6 C 13 143.344 0.4 . . . . . . 21 U C6 . 16609 2 327 . 1 1 21 21 U N1 N 15 167.2 0 . . . . . . 21 U N1 . 16609 2 328 . 1 1 22 22 C H1' H 1 5.562 0.02 . . . . . . 22 C H1' . 16609 2 329 . 1 1 22 22 C H2' H 1 4.551 0.02 . . . . . . 22 C H2' . 16609 2 330 . 1 1 22 22 C H3' H 1 4.473 0.02 . . . . . . 22 C H3' . 16609 2 331 . 1 1 22 22 C H4' H 1 4.446 0.02 . . . . . . 22 C H4' . 16609 2 332 . 1 1 22 22 C H5 H 1 5.925 0.02 . . . . . . 22 C H5 . 16609 2 333 . 1 1 22 22 C H5' H 1 4.181 0.02 . . . . . . 22 C H5' . 16609 2 334 . 1 1 22 22 C H5'' H 1 4.541 0.02 . . . . . . 22 C H5'' . 16609 2 335 . 1 1 22 22 C H6 H 1 8.115 0.02 . . . . . . 22 C H6 . 16609 2 336 . 1 1 22 22 C C1' C 13 93.398 0.4 . . . . . . 22 C C1' . 16609 2 337 . 1 1 22 22 C C2' C 13 75.599 0.4 . . . . . . 22 C C2' . 16609 2 338 . 1 1 22 22 C C3' C 13 71.80 0.4 . . . . . . 22 C C3' . 16609 2 339 . 1 1 22 22 C C4' C 13 81.957 0.4 . . . . . . 22 C C4' . 16609 2 340 . 1 1 22 22 C C5 C 13 98.799 0.4 . . . . . . 22 C C5 . 16609 2 341 . 1 1 22 22 C C5' C 13 64.021 0.4 . . . . . . 22 C C5' . 16609 2 342 . 1 1 22 22 C C6 C 13 141.144 0.4 . . . . . . 22 C C6 . 16609 2 343 . 1 1 22 22 C N1 N 15 168.2 0 . . . . . . 22 C N1 . 16609 2 344 . 1 1 23 23 C H1' H 1 5.516 0.02 . . . . . . 23 C H1' . 16609 2 345 . 1 1 23 23 C H2' H 1 4.289 0.02 . . . . . . 23 C H2' . 16609 2 346 . 1 1 23 23 C H3' H 1 4.684 0.02 . . . . . . 23 C H3' . 16609 2 347 . 1 1 23 23 C H4' H 1 4.4 0.02 . . . . . . 23 C H4' . 16609 2 348 . 1 1 23 23 C H5 H 1 5.778 0.02 . . . . . . 23 C H5 . 16609 2 349 . 1 1 23 23 C H5' H 1 4.599 0.02 . . . . . . 23 C H5' . 16609 2 350 . 1 1 23 23 C H5'' H 1 4.161 0.02 . . . . . . 23 C H5'' . 16609 2 351 . 1 1 23 23 C H6 H 1 8.081 0.02 . . . . . . 23 C H6 . 16609 2 352 . 1 1 23 23 C C1' C 13 93.439 0.4 . . . . . . 23 C C1' . 16609 2 353 . 1 1 23 23 C C2' C 13 74.976 0.4 . . . . . . 23 C C2' . 16609 2 354 . 1 1 23 23 C C3' C 13 71.854 0.4 . . . . . . 23 C C3' . 16609 2 355 . 1 1 23 23 C C4' C 13 81.759 0.4 . . . . . . 23 C C4' . 16609 2 356 . 1 1 23 23 C C5 C 13 98.963 0.4 . . . . . . 23 C C5 . 16609 2 357 . 1 1 23 23 C C5' C 13 63.861 0.4 . . . . . . 23 C C5' . 16609 2 358 . 1 1 23 23 C C6 C 13 140.452 0.4 . . . . . . 23 C C6 . 16609 2 359 . 1 1 23 23 C N1 N 15 167.4 0 . . . . . . 23 C N1 . 16609 2 360 . 1 1 24 24 A H1' H 1 5.906 0.02 . . . . . . 24 A H1' . 16609 2 361 . 1 1 24 24 A H2 H 1 7.289 0.02 . . . . . . 24 A H2 . 16609 2 362 . 1 1 24 24 A H2' H 1 4.698 0.02 . . . . . . 24 A H2' . 16609 2 363 . 1 1 24 24 A H3' H 1 4.83 0.02 . . . . . . 24 A H3' . 16609 2 364 . 1 1 24 24 A H4' H 1 4.487 0.02 . . . . . . 24 A H4' . 16609 2 365 . 1 1 24 24 A H5' H 1 4.201 0.02 . . . . . . 24 A H5' . 16609 2 366 . 1 1 24 24 A H5'' H 1 4.621 0.02 . . . . . . 24 A H5'' . 16609 2 367 . 1 1 24 24 A H8 H 1 8.231 0.02 . . . . . . 24 A H8 . 16609 2 368 . 1 1 24 24 A C1' C 13 92.048 0.4 . . . . . . 24 A C1' . 16609 2 369 . 1 1 24 24 A C2 C 13 141.271 0.4 . . . . . . 24 A C2 . 16609 2 370 . 1 1 24 24 A C2' C 13 75.699 0.4 . . . . . . 24 A C2' . 16609 2 371 . 1 1 24 24 A C3' C 13 71.932 0.4 . . . . . . 24 A C3' . 16609 2 372 . 1 1 24 24 A C4' C 13 81.504 0.4 . . . . . . 24 A C4' . 16609 2 373 . 1 1 24 24 A C5' C 13 64.371 0.4 . . . . . . 24 A C5' . 16609 2 374 . 1 1 24 24 A C8 C 13 139.641 0.4 . . . . . . 24 A C8 . 16609 2 375 . 1 1 24 24 A N9 N 15 176 0 . . . . . . 24 A N9 . 16609 2 376 . 1 1 25 25 G H1' H 1 5.469 0.02 . . . . . . 25 G H1' . 16609 2 377 . 1 1 25 25 G H2' H 1 4.501 0.02 . . . . . . 25 G H2' . 16609 2 378 . 1 1 25 25 G H3' H 1 4.278 0.02 . . . . . . 25 G H3' . 16609 2 379 . 1 1 25 25 G H4' H 1 4.442 0.02 . . . . . . 25 G H4' . 16609 2 380 . 1 1 25 25 G H5' H 1 4.080 0.02 . . . . . . 25 G H5' . 16609 2 381 . 1 1 25 25 G H5'' H 1 4.451 0.02 . . . . . . 25 G H5'' . 16609 2 382 . 1 1 25 25 G H8 H 1 7.129 0.02 . . . . . . 25 G H8 . 16609 2 383 . 1 1 25 25 G C1' C 13 92.601 0.4 . . . . . . 25 G C1' . 16609 2 384 . 1 1 25 25 G C2' C 13 75.181 0.4 . . . . . . 25 G C2' . 16609 2 385 . 1 1 25 25 G C3' C 13 72.663 0.4 . . . . . . 25 G C3' . 16609 2 386 . 1 1 25 25 G C4' C 13 81.875 0.4 . . . . . . 25 G C4' . 16609 2 387 . 1 1 25 25 G C5' C 13 65.481 0.4 . . . . . . 25 G C5' . 16609 2 388 . 1 1 25 25 G C8 C 13 135.304 0.4 . . . . . . 25 G C8 . 16609 2 389 . 1 1 25 25 G N9 N 15 175.2 0 . . . . . . 25 G N9 . 16609 2 390 . 1 1 26 26 U H1' H 1 5.486 0.02 . . . . . . 26 U H1' . 16609 2 391 . 1 1 26 26 U H2' H 1 4.092 0.02 . . . . . . 26 U H2' . 16609 2 392 . 1 1 26 26 U H3' H 1 4.515 0.02 . . . . . . 26 U H3' . 16609 2 393 . 1 1 26 26 U H4' H 1 4.374 0.02 . . . . . . 26 U H4' . 16609 2 394 . 1 1 26 26 U H5 H 1 5.401 0.02 . . . . . . 26 U H5 . 16609 2 395 . 1 1 26 26 U H5' H 1 4.060 0.02 . . . . . . 26 U H5' . 16609 2 396 . 1 1 26 26 U H5'' H 1 4.481 0.02 . . . . . . 26 U H5'' . 16609 2 397 . 1 1 26 26 U H6 H 1 7.731 0.02 . . . . . . 26 U H6 . 16609 2 398 . 1 1 26 26 U C1' C 13 94.178 0.4 . . . . . . 26 U C1' . 16609 2 399 . 1 1 26 26 U C2' C 13 75.707 0.4 . . . . . . 26 U C2' . 16609 2 400 . 1 1 26 26 U C3' C 13 71.986 0.4 . . . . . . 26 U C3' . 16609 2 401 . 1 1 26 26 U C4' C 13 81.473 0.4 . . . . . . 26 U C4' . 16609 2 402 . 1 1 26 26 U C5 C 13 103.677 0.4 . . . . . . 26 U C5 . 16609 2 403 . 1 1 26 26 U C5' C 13 63.981 0.4 . . . . . . 26 U C5' . 16609 2 404 . 1 1 26 26 U C6 C 13 140.602 0.4 . . . . . . 26 U C6 . 16609 2 405 . 1 1 26 26 U N1 N 15 165.5 0 . . . . . . 26 U N1 . 16609 2 406 . 1 1 27 27 C H1' H 1 6.245 0.02 . . . . . . 27 C H1' . 16609 2 407 . 1 1 27 27 C H2' H 1 4.714 0.02 . . . . . . 27 C H2' . 16609 2 408 . 1 1 27 27 C H3' H 1 5.041 0.02 . . . . . . 27 C H3' . 16609 2 409 . 1 1 27 27 C H4' H 1 4.405 0.02 . . . . . . 27 C H4' . 16609 2 410 . 1 1 27 27 C H5 H 1 5.718 0.02 . . . . . . 27 C H5 . 16609 2 411 . 1 1 27 27 C H5' H 1 4.590 0.02 . . . . . . 27 C H5' . 16609 2 412 . 1 1 27 27 C H5'' H 1 4.125 0.02 . . . . . . 27 C H5'' . 16609 2 413 . 1 1 27 27 C H6 H 1 7.581 0.02 . . . . . . 27 C H6 . 16609 2 414 . 1 1 27 27 C C1' C 13 91.485 0.4 . . . . . . 27 C C1' . 16609 2 415 . 1 1 27 27 C C2' C 13 84.791 0.4 . . . . . . 27 C C2' . 16609 2 416 . 1 1 27 27 C C3' C 13 77.892 0.4 . . . . . . 27 C C3' . 16609 2 417 . 1 1 27 27 C C4' C 13 85.218 0.4 . . . . . . 27 C C4' . 16609 2 418 . 1 1 27 27 C C5 C 13 98.943 0.4 . . . . . . 27 C C5 . 16609 2 419 . 1 1 27 27 C C5' C 13 65.631 0.4 . . . . . . 27 C C5' . 16609 2 420 . 1 1 27 27 C C6 C 13 143.17 0.4 . . . . . . 27 C C6 . 16609 2 421 . 1 1 27 27 C N1 N 15 167.7 0 . . . . . . 27 C N1 . 16609 2 stop_ save_