data_16604 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16604 _Entry.Title ; 1H, 13C, 15N chemical shift sssignments of the artificial neomycin-sensing riboswitch in complex with tobramycin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-11-11 _Entry.Accession_date 2009-11-11 _Entry.Last_release_date 2010-09-02 _Entry.Original_release_date 2010-09-02 _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 Sina Schmidtke . R. . 16604 2 Elke Duchardt-Ferner . . . 16604 3 Julia Weigand . E. . 16604 4 Beatrix Suess . . . 16604 5 Jens Woehnert . . . 16604 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 16604 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 174 16604 '15N chemical shifts' 49 16604 '1H chemical shifts' 235 16604 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 . . 2010-09-02 2009-11-11 original author . 16604 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16609 'artificial neomycin-sensing riboswitch in complex with ribostamycin' 16604 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16604 _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. . 16604 1 2 Elke Duchardt-Ferner . . . 16604 1 3 Julia Weigand . E. . 16604 1 4 Beatrix Suess . . . 16604 1 5 Jens Woehnert . . . 16604 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16604 _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-Riboswitch A . yes native no no . . . 16604 1 2 Aminoglycoside 2 $TOY A . no native no no . . . 16604 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Neo-Riboswitch _Entity.Sf_category entity _Entity.Sf_framecode Neo-Riboswitch _Entity.Entry_ID 16604 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Neo-Riboswitch _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 TOY _Entity.Nonpolymer_comp_label $chem_comp_TOY _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 'synthetic neomycin sensing riboswitch' 16604 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 . 16604 1 2 . G . 16604 1 3 . C . 16604 1 4 . U . 16604 1 5 . G . 16604 1 6 . C . 16604 1 7 . U . 16604 1 8 . U . 16604 1 9 . G . 16604 1 10 . U . 16604 1 11 . C . 16604 1 12 . C . 16604 1 13 . U . 16604 1 14 . U . 16604 1 15 . U . 16604 1 16 . A . 16604 1 17 . A . 16604 1 18 . U . 16604 1 19 . G . 16604 1 20 . G . 16604 1 21 . U . 16604 1 22 . C . 16604 1 23 . C . 16604 1 24 . A . 16604 1 25 . G . 16604 1 26 . U . 16604 1 27 . C . 16604 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 16604 1 . G 2 2 16604 1 . C 3 3 16604 1 . U 4 4 16604 1 . G 5 5 16604 1 . C 6 6 16604 1 . U 7 7 16604 1 . U 8 8 16604 1 . G 9 9 16604 1 . U 10 10 16604 1 . C 11 11 16604 1 . C 12 12 16604 1 . U 13 13 16604 1 . U 14 14 16604 1 . U 15 15 16604 1 . A 16 16 16604 1 . A 17 17 16604 1 . U 18 18 16604 1 . G 19 19 16604 1 . G 20 20 16604 1 . U 21 21 16604 1 . C 22 22 16604 1 . C 23 23 16604 1 . A 24 24 16604 1 . G 25 25 16604 1 . U 26 26 16604 1 . C 27 27 16604 1 stop_ save_ save_TOY _Entity.Sf_category entity _Entity.Sf_framecode TOY _Entity.Entry_ID 16604 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TOY _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 TOY _Entity.Nonpolymer_comp_label $chem_comp_TOY _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 . TOY . 16604 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 16604 _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-Riboswitch . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16604 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 16604 _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-Riboswitch . 'in vitro transcription' 'Saccharomyces cerevisiae' . . . Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . 'gene regulation was controlled using a gfp-based screen in saccharomyces cerevisiae' . . 16604 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TOY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TOY _Chem_comp.Entry_ID 16604 _Chem_comp.ID TOY _Chem_comp.Provenance . _Chem_comp.Name TOBRAMYCIN _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code TOY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2002-04-09 _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 TOY _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 4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-HYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-CYCLOHEXYLOXY]-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H37 N5 O9' _Chem_comp.Formula_weight 467.514 _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 1LC4 _Chem_comp.Processing_site EBI _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 Nov 11 14:50:19 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)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N SMILES 'OpenEye OEToolkits' 1.5.0 16604 TOY 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)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16604 TOY InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 InChI InChI 1.03 16604 TOY NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O SMILES_CANONICAL CACTVS 3.341 16604 TOY NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2O)[CH](N)C[CH]1O SMILES CACTVS 3.341 16604 TOY NLVFBUXFDBBNBW-PBSUHMDJSA-N InChIKey InChI 1.03 16604 TOY O(C2C(O)C(OC1OC(CN)C(O)CC1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO SMILES ACDLabs 10.04 16604 TOY 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,2S,3R,4S,6R)-4,6-diamino-3-[(2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl)oxy]-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside' 'SYSTEMATIC NAME' ACDLabs 10.04 16604 TOY (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxy-oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16604 TOY 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 C11 . C11 . . C . . R 0 . . . . no no . . . . 11.840 . -7.108 . 5.575 . -1.142 -0.196 -2.574 1 . 16604 TOY O11 . O11 . . O . . N 0 . . . . no no . . . . 13.055 . -7.680 . 5.183 . 0.028 -0.989 -2.371 2 . 16604 TOY C21 . C21 . . C . . R 0 . . . . no no . . . . 10.692 . -7.628 . 4.673 . -2.181 -1.012 -3.346 3 . 16604 TOY N21 . N21 . . N . . N 0 . . . . no no . . . . 10.573 . -9.108 . 4.690 . -2.551 -2.200 -2.565 4 . 16604 TOY C31 . C31 . . C . . N 0 . . . . no no . . . . 10.848 . -7.107 . 3.231 . -1.580 -1.445 -4.688 5 . 16604 TOY C41 . C41 . . C . . S 0 . . . . no no . . . . 10.940 . -5.573 . 3.252 . -1.058 -0.200 -5.414 6 . 16604 TOY O41 . O41 . . O . . N 0 . . . . no no . . . . 11.078 . -5.083 . 1.923 . -0.362 -0.593 -6.598 7 . 16604 TOY C51 . C51 . . C . . R 0 . . . . no no . . . . 12.136 . -5.142 . 4.130 . -0.102 0.554 -4.486 8 . 16604 TOY O51 . O51 . . O . . N 0 . . . . no no . . . . 11.964 . -5.655 . 5.484 . -0.799 0.973 -3.315 9 . 16604 TOY C61 . C61 . . C . . N 0 . . . . no no . . . . 12.296 . -3.629 . 4.239 . 0.451 1.780 -5.215 10 . 16604 TOY N61 . N61 . . N . . N 0 . . . . no no . . . . 12.888 . -3.046 . 3.011 . 1.371 2.503 -4.326 11 . 16604 TOY C12 . C12 . . C . . R 0 . . . . no no . . . . 16.671 . -8.899 . 7.111 . 2.642 -0.465 0.915 12 . 16604 TOY N12 . N12 . . N . . N 0 . . . . no no . . . . 17.844 . -8.943 . 8.018 . 3.431 0.201 1.959 13 . 16604 TOY C22 . C22 . . C . . N 0 . . . . no no . . . . 16.702 . -7.619 . 6.265 . 3.100 0.022 -0.460 14 . 16604 TOY C32 . C32 . . C . . S 0 . . . . no no . . . . 15.481 . -7.595 . 5.314 . 2.277 -0.671 -1.547 15 . 16604 TOY N32 . N32 . . N . . N 0 . . . . no no . . . . 15.602 . -6.428 . 4.401 . 2.717 -0.203 -2.868 16 . 16604 TOY C42 . C42 . . C . . R 0 . . . . no no . . . . 14.164 . -7.620 . 6.118 . 0.796 -0.341 -1.356 17 . 16604 TOY C52 . C52 . . C . . S 0 . . . . no no . . . . 14.122 . -8.865 . 7.052 . 0.338 -0.829 0.019 18 . 16604 TOY O52 . O52 . . O . . N 0 . . . . no no . . . . 12.973 . -8.788 . 7.881 . -1.045 -0.520 0.198 19 . 16604 TOY C62 . C62 . . C . . S 0 . . . . no no . . . . 15.384 . -8.933 . 7.949 . 1.160 -0.134 1.107 20 . 16604 TOY O62 . O62 . . O . . N 0 . . . . no no . . . . 15.356 . -10.153 . 8.726 . 0.732 -0.590 2.392 21 . 16604 TOY C13 . C13 . . C . . S 0 . . . . no no . . . . 15.424 . -10.045 . 10.116 . 0.951 0.485 3.306 22 . 16604 TOY C23 . C23 . . C . . R 0 . . . . no no . . . . 15.972 . -11.354 . 10.714 . 0.886 -0.043 4.740 23 . 16604 TOY O23 . O23 . . O . . N 0 . . . . no no . . . . 17.273 . -11.609 . 10.210 . 1.910 -1.021 4.936 24 . 16604 TOY C33 . C33 . . C . . S 0 . . . . no no . . . . 15.035 . -12.506 . 10.356 . -0.484 -0.683 4.976 25 . 16604 TOY N33 . N33 . . N . . N 0 . . . . no no . . . . 15.568 . -13.807 . 10.829 . -0.621 -1.059 6.389 26 . 16604 TOY C43 . C43 . . C . . S 0 . . . . no no . . . . 13.653 . -12.229 . 10.970 . -1.569 0.334 4.607 27 . 16604 TOY O43 . O43 . . O . . N 0 . . . . no no . . . . 12.748 . -13.280 . 10.641 . -2.854 -0.286 4.677 28 . 16604 TOY C53 . C53 . . C . . R 0 . . . . no no . . . . 13.107 . -10.869 . 10.470 . -1.320 0.835 3.183 29 . 16604 TOY O53 . O53 . . O . . N 0 . . . . no no . . . . 14.090 . -9.783 . 10.648 . -0.050 1.482 3.114 30 . 16604 TOY C63 . C63 . . C . . N 0 . . . . no no . . . . 11.851 . -10.453 . 11.213 . -2.418 1.828 2.795 31 . 16604 TOY O63 . O63 . . O . . N 0 . . . . no no . . . . 12.112 . -10.225 . 12.594 . -2.245 2.221 1.432 32 . 16604 TOY H11 . H11 . . H . . N 0 . . . . no no . . . . 11.598 . -7.392 . 6.626 . -1.554 0.094 -1.608 33 . 16604 TOY H21 . H21 . . H . . N 0 . . . . no no . . . . 9.743 . -7.226 . 5.099 . -3.067 -0.402 -3.523 34 . 16604 TOY HN21 . HN21 . . H . . N 0 . . . . no no . . . . 10.475 . -9.456 . 5.644 . -3.234 -2.704 -3.111 35 . 16604 TOY HN22 . HN22 . . H . . N 0 . . . . no no . . . . 9.817 . -9.450 . 4.096 . -1.729 -2.784 -2.518 36 . 16604 TOY H311 . H311 . . H . . N 0 . . . . no no . . . . 10.036 . -7.472 . 2.560 . -0.758 -2.139 -4.514 37 . 16604 TOY H312 . H312 . . H . . N 0 . . . . no no . . . . 11.712 . -7.575 . 2.704 . -2.347 -1.926 -5.294 38 . 16604 TOY H41 . H41 . . H . . N 0 . . . . no no . . . . 10.008 . -5.142 . 3.688 . -1.895 0.444 -5.680 39 . 16604 TOY H41O . H41O . . H . . N 0 . . . . no no . . . . 11.135 . -4.135 . 1.936 . -0.997 -1.071 -7.150 40 . 16604 TOY H51 . H51 . . H . . N 0 . . . . no no . . . . 13.043 . -5.558 . 3.633 . 0.720 -0.101 -4.203 41 . 16604 TOY H611 . H611 . . H . . N 0 . . . . no no . . . . 12.882 . -3.348 . 5.145 . -0.370 2.436 -5.499 42 . 16604 TOY H612 . H612 . . H . . N 0 . . . . no no . . . . 11.329 . -3.137 . 4.496 . 0.986 1.460 -6.109 43 . 16604 TOY HN61 . HN61 . . H . . N 0 . . . . no no . . . . 12.352 . -3.303 . 2.183 . 1.710 3.299 -4.846 44 . 16604 TOY HN62 . HN62 . . H . . N 0 . . . . no no . . . . 12.995 . -2.034 . 3.084 . 0.814 2.867 -3.568 45 . 16604 TOY H12 . H12 . . H . . N 0 . . . . no no . . . . 16.701 . -9.780 . 6.429 . 2.785 -1.543 0.984 46 . 16604 TOY HN11 . HN11 . . H . . N 0 . . . . no no . . . . 17.910 . -8.105 . 8.597 . 4.396 -0.043 1.794 47 . 16604 TOY HN12 . HN12 . . H . . N 0 . . . . no no . . . . 17.823 . -9.794 . 8.580 . 3.352 1.193 1.794 48 . 16604 TOY H221 . H221 . . H . . N 0 . . . . no no . . . . 17.665 . -7.501 . 5.716 . 4.155 -0.212 -0.596 49 . 16604 TOY H222 . H222 . . H . . N 0 . . . . no no . . . . 16.763 . -6.700 . 6.894 . 2.956 1.101 -0.529 50 . 16604 TOY H32 . H32 . . H . . N 0 . . . . no no . . . . 15.461 . -8.512 . 4.680 . 2.421 -1.750 -1.478 51 . 16604 TOY HN1 . HN1 . . H . . N 0 . . . . no no . . . . 16.488 . -6.420 . 3.896 . 3.723 -0.277 -2.882 52 . 16604 TOY HN2 . HN2 . . H . . N 0 . . . . no no . . . . 14.797 . -6.412 . 3.774 . 2.368 -0.867 -3.542 53 . 16604 TOY H42 . H42 . . H . . N 0 . . . . no no . . . . 14.094 . -6.702 . 6.747 . 0.653 0.737 -1.425 54 . 16604 TOY H52 . H52 . . H . . N 0 . . . . no no . . . . 14.086 . -9.780 . 6.416 . 0.481 -1.907 0.088 55 . 16604 TOY H52O . H52O . . H . . N 0 . . . . no no . . . . 12.947 . -9.548 . 8.451 . -1.325 -0.955 1.015 56 . 16604 TOY H62 . H62 . . H . . N 0 . . . . no no . . . . 15.379 . -8.043 . 8.621 . 1.017 0.943 1.037 57 . 16604 TOY H13 . H13 . . H . . N 0 . . . . no no . . . . 16.105 . -9.205 . 10.389 . 1.934 0.921 3.124 58 . 16604 TOY H23 . H23 . . H . . N 0 . . . . no no . . . . 16.031 . -11.259 . 11.823 . 1.029 0.779 5.440 59 . 16604 TOY H23O . H23O . . H . . N 0 . . . . no no . . . . 17.611 . -12.416 . 10.579 . 2.754 -0.577 4.778 60 . 16604 TOY H33 . H33 . . H . . N 0 . . . . no no . . . . 14.949 . -12.573 . 9.246 . -0.587 -1.570 4.350 61 . 16604 TOY HN31 . HN31 . . H . . N 0 . . . . no no . . . . 15.769 . -13.787 . 11.829 . 0.110 -1.726 6.584 62 . 16604 TOY HN32 . HN32 . . H . . N 0 . . . . no no . . . . 14.942 . -14.576 . 10.590 . -0.411 -0.233 6.930 63 . 16604 TOY H43 . H43 . . H . . N 0 . . . . no no . . . . 13.756 . -12.183 . 12.079 . -1.532 1.174 5.301 64 . 16604 TOY H43O . H43O . . H . . N 0 . . . . no no . . . . 11.894 . -13.109 . 11.020 . -3.504 0.386 4.432 65 . 16604 TOY H53 . H53 . . H . . N 0 . . . . no no . . . . 12.885 . -11.022 . 9.388 . -1.335 -0.008 2.494 66 . 16604 TOY H631 . H631 . . H . . N 0 . . . . no no . . . . 11.029 . -11.193 . 11.070 . -3.393 1.356 2.916 67 . 16604 TOY H632 . H632 . . H . . N 0 . . . . no no . . . . 11.371 . -9.566 . 10.737 . -2.357 2.707 3.437 68 . 16604 TOY H63O . H63O . . H . . N 0 . . . . no no . . . . 11.326 . -9.965 . 13.059 . -2.905 2.903 1.252 69 . 16604 TOY 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 C11 O11 no N 1 . 16604 TOY 2 . SING C11 C21 no N 2 . 16604 TOY 3 . SING C11 O51 no N 3 . 16604 TOY 4 . SING C11 H11 no N 4 . 16604 TOY 5 . SING O11 C42 no N 5 . 16604 TOY 6 . SING C21 N21 no N 6 . 16604 TOY 7 . SING C21 C31 no N 7 . 16604 TOY 8 . SING C21 H21 no N 8 . 16604 TOY 9 . SING N21 HN21 no N 9 . 16604 TOY 10 . SING N21 HN22 no N 10 . 16604 TOY 11 . SING C31 C41 no N 11 . 16604 TOY 12 . SING C31 H311 no N 12 . 16604 TOY 13 . SING C31 H312 no N 13 . 16604 TOY 14 . SING C41 O41 no N 14 . 16604 TOY 15 . SING C41 C51 no N 15 . 16604 TOY 16 . SING C41 H41 no N 16 . 16604 TOY 17 . SING O41 H41O no N 17 . 16604 TOY 18 . SING C51 O51 no N 18 . 16604 TOY 19 . SING C51 C61 no N 19 . 16604 TOY 20 . SING C51 H51 no N 20 . 16604 TOY 21 . SING C61 N61 no N 21 . 16604 TOY 22 . SING C61 H611 no N 22 . 16604 TOY 23 . SING C61 H612 no N 23 . 16604 TOY 24 . SING N61 HN61 no N 24 . 16604 TOY 25 . SING N61 HN62 no N 25 . 16604 TOY 26 . SING C12 N12 no N 26 . 16604 TOY 27 . SING C12 C22 no N 27 . 16604 TOY 28 . SING C12 C62 no N 28 . 16604 TOY 29 . SING C12 H12 no N 29 . 16604 TOY 30 . SING N12 HN11 no N 30 . 16604 TOY 31 . SING N12 HN12 no N 31 . 16604 TOY 32 . SING C22 C32 no N 32 . 16604 TOY 33 . SING C22 H221 no N 33 . 16604 TOY 34 . SING C22 H222 no N 34 . 16604 TOY 35 . SING C32 N32 no N 35 . 16604 TOY 36 . SING C32 C42 no N 36 . 16604 TOY 37 . SING C32 H32 no N 37 . 16604 TOY 38 . SING N32 HN1 no N 38 . 16604 TOY 39 . SING N32 HN2 no N 39 . 16604 TOY 40 . SING C42 C52 no N 40 . 16604 TOY 41 . SING C42 H42 no N 41 . 16604 TOY 42 . SING C52 O52 no N 42 . 16604 TOY 43 . SING C52 C62 no N 43 . 16604 TOY 44 . SING C52 H52 no N 44 . 16604 TOY 45 . SING O52 H52O no N 45 . 16604 TOY 46 . SING C62 O62 no N 46 . 16604 TOY 47 . SING C62 H62 no N 47 . 16604 TOY 48 . SING O62 C13 no N 48 . 16604 TOY 49 . SING C13 C23 no N 49 . 16604 TOY 50 . SING C13 O53 no N 50 . 16604 TOY 51 . SING C13 H13 no N 51 . 16604 TOY 52 . SING C23 O23 no N 52 . 16604 TOY 53 . SING C23 C33 no N 53 . 16604 TOY 54 . SING C23 H23 no N 54 . 16604 TOY 55 . SING O23 H23O no N 55 . 16604 TOY 56 . SING C33 N33 no N 56 . 16604 TOY 57 . SING C33 C43 no N 57 . 16604 TOY 58 . SING C33 H33 no N 58 . 16604 TOY 59 . SING N33 HN31 no N 59 . 16604 TOY 60 . SING N33 HN32 no N 60 . 16604 TOY 61 . SING C43 O43 no N 61 . 16604 TOY 62 . SING C43 C53 no N 62 . 16604 TOY 63 . SING C43 H43 no N 63 . 16604 TOY 64 . SING O43 H43O no N 64 . 16604 TOY 65 . SING C53 O53 no N 65 . 16604 TOY 66 . SING C53 C63 no N 66 . 16604 TOY 67 . SING C53 H53 no N 67 . 16604 TOY 68 . SING C63 O63 no N 68 . 16604 TOY 69 . SING C63 H631 no N 69 . 16604 TOY 70 . SING C63 H632 no N 70 . 16604 TOY 71 . SING O63 H63O no N 71 . 16604 TOY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16604 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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-Riboswitch . . 1.1 . . mM . . . . 16604 1 2 Tobramycin 'natural abundance' . . 2 $TOY . . 1.2 . . mM . . . . 16604 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16604 1 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16604 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16604 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16604 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16604 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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-Riboswitch . . 1.1 . . mM . . . . 16604 2 2 Tobramycin 'natural abundance' . . 2 $TOY . . 1.2 . . mM . . . . 16604 2 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16604 2 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16604 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16604 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16604 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16604 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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-Riboswitch . . 1.1 . . mM . . . . 16604 3 2 Tobramycin 'natural abundance' . . 2 $TOY . . 1.2 . . mM . . . . 16604 3 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16604 3 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16604 3 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16604 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16604 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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]-Ura-Ade' . . 1 $Neo-Riboswitch . . 1.2 . . mM . . . . 16604 4 2 Tobramycin 'natural abundance' . . 2 $TOY . . 1.3 . . mM . . . . 16604 4 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16604 4 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 16604 4 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16604 4 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 16604 _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 16604 1 pressure 1 . atm 16604 1 temperature 283 . K 16604 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 16604 _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 16604 2 pressure 1 . atm 16604 2 temperature 298 . K 16604 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16604 _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' . . 16604 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16604 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16604 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16604 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16604 2 'data analysis' 16604 2 'peak picking' 16604 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 16604 _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 16604 _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 16604 _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 16604 _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 16604 _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 16604 _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' . . 16604 1 2 spectrometer_2 Bruker Avance . 700 'cryogenic probehead' . . 16604 1 3 spectrometer_3 Bruker Avance . 800 'cryogenic probehead' . . 16604 1 4 spectrometer_4 Bruker Avance . 900 'cryogenic probehead' . . 16604 1 5 spectrometer_5 Bruker Avance . 950 'cryogenic probehead' . . 16604 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 16604 _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 . . . . . . . . . . . . . . . . 16604 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 16604 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $condition_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16604 1 4 '2D 1H-15N-HNN-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $condition_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16604 1 5 '2D 1H-13C-HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $condition_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16604 1 6 '2D 1H-13C H5(6)C5(6)C4N3H' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $condition_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16604 1 7 '2D 1H-15N HCN' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16604 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16604 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $condition_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16604 1 10 '3D HCCH-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $condition_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16604 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $condition_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16604 1 12 '3D 1H-1H NOESY-HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $condition_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16604 1 13 '3D 1H-1H NOESY-HMQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $condition_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16604 1 14 '2D 1H-1H HCCH-TOCSY (Adenine)' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $condition_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16604 1 15 '3D 1H-1H NOESY-HMQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $condition_2 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 16604 1 16 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $condition_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 16604 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16604 _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 external indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 16604 1 H 1 TSP 'methyl protons' . . . . ppm 0 external direct 1.00000000 . . . 1 $entry_citation . . 1 $entry_citation 16604 1 N 15 TSP 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 16604 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 16604 _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 $chemical_shift_reference_1 _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 0.10 _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 '1D 1H-HS11ECHO' . . . 16604 1 2 '2D 1H-1H NOESY' . . . 16604 1 3 '2D 1H-15N HSQC' . . . 16604 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 . . 16604 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 12.845 0.09 . 1 . . . . 1 G H1 . 16604 1 2 . 1 1 1 1 G N1 N 15 147.864 0.10 . 1 . . . . 1 G N1 . 16604 1 3 . 1 1 2 2 G H1 H 1 11.587 0.09 . 1 . . . . 2 G H1 . 16604 1 4 . 1 1 2 2 G H21 H 1 6.131 0.09 . 2 . . . . 2 G H21 . 16604 1 5 . 1 1 2 2 G N1 N 15 145.131 0.10 . 1 . . . . 2 G N1 . 16604 1 6 . 1 1 2 2 G N2 N 15 73.001 0.10 . 1 . . . . 2 G N2 . 16604 1 7 . 1 1 3 3 C H41 H 1 8.064 0.09 . 2 . . . . 3 C H41 . 16604 1 8 . 1 1 3 3 C H42 H 1 6.968 0.09 . 2 . . . . 3 C H42 . 16604 1 9 . 1 1 3 3 C N4 N 15 98.970 0.10 . 1 . . . . 3 C N4 . 16604 1 10 . 1 1 4 4 U H3 H 1 13.942 0.09 . 1 . . . . 4 U H3 . 16604 1 11 . 1 1 4 4 U N3 N 15 161.610 0.10 . 1 . . . . 4 U N3 . 16604 1 12 . 1 1 5 5 G H1 H 1 12.350 0.09 . 1 . . . . 5 G H1 . 16604 1 13 . 1 1 5 5 G N1 N 15 147.371 0.10 . 1 . . . . 5 G N1 . 16604 1 14 . 1 1 6 6 C H41 H 1 7.053 0.09 . 2 . . . . 6 C H41 . 16604 1 15 . 1 1 6 6 C N4 N 15 94.904 0.10 . 1 . . . . 6 C N4 . 16604 1 16 . 1 1 9 9 G H1 H 1 13.650 0.09 . 1 . . . . 9 G H1 . 16604 1 17 . 1 1 9 9 G H21 H 1 8.210 0.09 . 2 . . . . 9 G H21 . 16604 1 18 . 1 1 9 9 G H22 H 1 6.189 0.09 . 2 . . . . 9 G H22 . 16604 1 19 . 1 1 9 9 G N1 N 15 148.168 0.10 . 1 . . . . 9 G N1 . 16604 1 20 . 1 1 9 9 G N2 N 15 74.770 0.10 . 1 . . . . 9 G N2 . 16604 1 21 . 1 1 10 10 U H3 H 1 11.265 0.09 . 1 . . . . 10 U H3 . 16604 1 22 . 1 1 10 10 U N3 N 15 158.533 0.10 . 1 . . . . 10 U N3 . 16604 1 23 . 1 1 11 11 C H41 H 1 7.589 0.09 . 2 . . . . 11 C H41 . 16604 1 24 . 1 1 11 11 C H42 H 1 6.901 0.09 . 2 . . . . 11 C H42 . 16604 1 25 . 1 1 11 11 C N4 N 15 102.582 0.10 . 1 . . . . 11 C N4 . 16604 1 26 . 1 1 12 12 C H41 H 1 8.325 0.09 . 2 . . . . 12 C H41 . 16604 1 27 . 1 1 12 12 C H42 H 1 5.966 0.09 . 2 . . . . 12 C H42 . 16604 1 28 . 1 1 12 12 C N4 N 15 97.842 0.10 . 1 . . . . 12 C N4 . 16604 1 29 . 1 1 13 13 U H3 H 1 11.724 0.09 . 1 . . . . 13 U H3 . 16604 1 30 . 1 1 13 13 U N3 N 15 158.306 0.10 . 1 . . . . 13 U N3 . 16604 1 31 . 1 1 14 14 U H3 H 1 10.826 0.09 . 1 . . . . 14 U H3 . 16604 1 32 . 1 1 14 14 U HO2' H 1 8.906 0.09 . 1 . . . . 14 U 2'OH . 16604 1 33 . 1 1 14 14 U N3 N 15 158.457 0.10 . 1 . . . . 14 U N3 . 16604 1 34 . 1 1 18 18 U H3 H 1 10.480 0.09 . 1 . . . . 18 U H3 . 16604 1 35 . 1 1 18 18 U N3 N 15 156.445 0.10 . 1 . . . . 18 U N3 . 16604 1 36 . 1 1 19 19 G H1 H 1 12.651 0.09 . 1 . . . . 19 G H1 . 16604 1 37 . 1 1 19 19 G H21 H 1 8.467 0.09 . 2 . . . . 19 G H21 . 16604 1 38 . 1 1 19 19 G H22 H 1 6.332 0.09 . 2 . . . . 19 G H22 . 16604 1 39 . 1 1 19 19 G N1 N 15 147.864 0.10 . 1 . . . . 19 G N1 . 16604 1 40 . 1 1 19 19 G N2 N 15 76.010 0.10 . 1 . . . . 19 G N2 . 16604 1 41 . 1 1 20 20 G H1 H 1 12.893 0.09 . 1 . . . . 20 G H1 . 16604 1 42 . 1 1 20 20 G H21 H 1 8.076 0.09 . 2 . . . . 20 G H21 . 16604 1 43 . 1 1 20 20 G H22 H 1 5.686 0.09 . 2 . . . . 20 G H22 . 16604 1 44 . 1 1 20 20 G N1 N 15 149.725 0.10 . 1 . . . . 20 G N1 . 16604 1 45 . 1 1 20 20 G N2 N 15 73.716 0.10 . 1 . . . . 20 G N2 . 16604 1 46 . 1 1 21 21 U H3 H 1 9.306 0.09 . 1 . . . . 21 U H3 . 16604 1 47 . 1 1 21 21 U N3 N 15 158.533 0.10 . 1 . . . . 21 U N3 . 16604 1 48 . 1 1 22 22 C H41 H 1 8.297 0.09 . 2 . . . . 22 C H41 . 16604 1 49 . 1 1 22 22 C H42 H 1 7.703 0.09 . 2 . . . . 22 C H42 . 16604 1 50 . 1 1 22 22 C N4 N 15 102.891 0.10 . 1 . . . . 22 C N4 . 16604 1 51 . 1 1 23 23 C H41 H 1 8.275 0.09 . 2 . . . . 23 C H41 . 16604 1 52 . 1 1 23 23 C H42 H 1 7.245 0.09 . 2 . . . . 23 C H42 . 16604 1 53 . 1 1 23 23 C N4 N 15 100.670 0.10 . 1 . . . . 23 C N4 . 16604 1 54 . 1 1 25 25 G H1 H 1 13.617 0.09 . 1 . . . . 25 G H1 . 16604 1 55 . 1 1 25 25 G H21 H 1 8.434 0.09 . 2 . . . . 25 G H21 . 16604 1 56 . 1 1 25 25 G H22 H 1 6.159 0.09 . 2 . . . . 25 G H22 . 16604 1 57 . 1 1 25 25 G N1 N 15 148.700 0.10 . 1 . . . . 25 G N1 . 16604 1 58 . 1 1 25 25 G N2 N 15 75.711 0.10 . 1 . . . . 25 G N2 . 16604 1 59 . 1 1 26 26 U H3 H 1 12.123 0.09 . 1 . . . . 26 U H3 . 16604 1 60 . 1 1 26 26 U N3 N 15 158.951 0.10 . 1 . . . . 26 U N3 . 16604 1 61 . 1 1 27 27 C H41 H 1 8.529 0.09 . 2 . . . . 27 C H41 . 16604 1 62 . 1 1 27 27 C H42 H 1 6.921 0.09 . 2 . . . . 27 C H42 . 16604 1 63 . 1 1 27 27 C N4 N 15 98.946 0.10 . 1 . . . . 27 C N4 . 16604 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 16604 _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 $chemical_shift_reference_1 _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 0.10 _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 9 '2D 1H-13C HSQC' . . . 16604 2 10 '3D HCCH-COSY' . . . 16604 2 11 '3D HCCH-TOCSY' . . . 16604 2 12 '3D 1H-1H NOESY-HSQC' . . . 16604 2 13 '3D 1H-1H NOESY-HMQC' . . . 16604 2 14 '2D 1H-1H HCCH-TOCSY (Adenine)' . . . 16604 2 16 '2D 1H-13C HSQC' . . . 16604 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 H8 H 1 8.237 0.09 . 1 . . . . 1 G H8 . 16604 2 2 . 1 1 1 1 G C8 C 13 136.907 0.22 . 1 . . . . 1 G C8 . 16604 2 3 . 1 1 2 2 G H1' H 1 5.977 0.09 . 1 . . . . 2 G H1' . 16604 2 4 . 1 1 2 2 G H2' H 1 4.767 0.09 . 1 . . . . 2 G H2' . 16604 2 5 . 1 1 2 2 G H3' H 1 4.543 0.09 . 1 . . . . 2 G H3' . 16604 2 6 . 1 1 2 2 G H4' H 1 4.573 0.09 . 1 . . . . 2 G H4' . 16604 2 7 . 1 1 2 2 G H5' H 1 4.229 0.09 . 1 . . . . 2 G H5' . 16604 2 8 . 1 1 2 2 G H8 H 1 7.557 0.09 . 1 . . . . 2 G H8 . 16604 2 9 . 1 1 2 2 G C1' C 13 90.735 0.22 . 1 . . . . 2 G C1' . 16604 2 10 . 1 1 2 2 G C2' C 13 72.755 0.22 . 1 . . . . 2 G C2' . 16604 2 11 . 1 1 2 2 G C3' C 13 70.368 0.22 . 1 . . . . 2 G C3' . 16604 2 12 . 1 1 2 2 G C4' C 13 79.721 0.22 . 1 . . . . 2 G C4' . 16604 2 13 . 1 1 2 2 G C8 C 13 134.590 0.22 . 1 . . . . 2 G C8 . 16604 2 14 . 1 1 2 2 G N9 N 15 170.500 0.10 . 1 . . . . 2 G N9 . 16604 2 15 . 1 1 3 3 C H1' H 1 5.580 0.09 . 1 . . . . 3 C H1' . 16604 2 16 . 1 1 3 3 C H2' H 1 4.355 0.09 . 1 . . . . 3 C H2' . 16604 2 17 . 1 1 3 3 C H3' H 1 4.569 0.09 . 1 . . . . 3 C H3' . 16604 2 18 . 1 1 3 3 C H4' H 1 4.456 0.09 . 1 . . . . 3 C H4' . 16604 2 19 . 1 1 3 3 C H5 H 1 5.493 0.09 . 1 . . . . 3 C H5 . 16604 2 20 . 1 1 3 3 C H5' H 1 4.622 0.09 . 2 . . . . 3 C H5' . 16604 2 21 . 1 1 3 3 C H5'' H 1 4.137 0.09 . 2 . . . . 3 C H5'' . 16604 2 22 . 1 1 3 3 C H6 H 1 7.781 0.09 . 1 . . . . 3 C H6 . 16604 2 23 . 1 1 3 3 C C1' C 13 91.577 0.22 . 1 . . . . 3 C C1' . 16604 2 24 . 1 1 3 3 C C2' C 13 72.922 0.22 . 1 . . . . 3 C C2' . 16604 2 25 . 1 1 3 3 C C3' C 13 69.348 0.22 . 1 . . . . 3 C C3' . 16604 2 26 . 1 1 3 3 C C4' C 13 79.200 0.22 . 1 . . . . 3 C C4' . 16604 2 27 . 1 1 3 3 C C5 C 13 94.980 0.22 . 1 . . . . 3 C C5 . 16604 2 28 . 1 1 3 3 C C5' C 13 61.416 0.22 . 1 . . . . 3 C C5' . 16604 2 29 . 1 1 3 3 C C6 C 13 138.105 0.22 . 1 . . . . 3 C C6 . 16604 2 30 . 1 1 3 3 C N1 N 15 151.800 0.10 . 1 . . . . 3 C N1 . 16604 2 31 . 1 1 4 4 U H1' H 1 5.543 0.09 . 1 . . . . 4 U H1' . 16604 2 32 . 1 1 4 4 U H2' H 1 4.271 0.09 . 1 . . . . 4 U H2' . 16604 2 33 . 1 1 4 4 U H3' H 1 4.607 0.09 . 1 . . . . 4 U H3' . 16604 2 34 . 1 1 4 4 U H4' H 1 4.452 0.09 . 1 . . . . 4 U H4' . 16604 2 35 . 1 1 4 4 U H5 H 1 5.434 0.09 . 1 . . . . 4 U H5 . 16604 2 36 . 1 1 4 4 U H6 H 1 8.009 0.09 . 1 . . . . 4 U H6 . 16604 2 37 . 1 1 4 4 U C1' C 13 91.568 0.22 . 1 . . . . 4 U C1' . 16604 2 38 . 1 1 4 4 U C2' C 13 72.914 0.22 . 1 . . . . 4 U C2' . 16604 2 39 . 1 1 4 4 U C3' C 13 70.420 0.22 . 1 . . . . 4 U C3' . 16604 2 40 . 1 1 4 4 U C4' C 13 80.016 0.22 . 1 . . . . 4 U C4' . 16604 2 41 . 1 1 4 4 U C5 C 13 100.057 0.22 . 1 . . . . 4 U C5 . 16604 2 42 . 1 1 4 4 U C6 C 13 139.406 0.22 . 1 . . . . 4 U C6 . 16604 2 43 . 1 1 4 4 U N1 N 15 146.000 0.10 . 1 . . . . 4 U N1 . 16604 2 44 . 1 1 5 5 G H1' H 1 5.885 0.09 . 1 . . . . 5 G H1' . 16604 2 45 . 1 1 5 5 G H2' H 1 4.882 0.09 . 1 . . . . 5 G H2' . 16604 2 46 . 1 1 5 5 G H3' H 1 4.621 0.09 . 1 . . . . 5 G H3' . 16604 2 47 . 1 1 5 5 G H4' H 1 4.709 0.09 . 1 . . . . 5 G H4' . 16604 2 48 . 1 1 5 5 G H5' H 1 4.659 0.09 . 2 . . . . 5 G H5' . 16604 2 49 . 1 1 5 5 G H5'' H 1 4.241 0.09 . 2 . . . . 5 G H5'' . 16604 2 50 . 1 1 5 5 G H8 H 1 8.134 0.09 . 1 . . . . 5 G H8 . 16604 2 51 . 1 1 5 5 G C1' C 13 86.370 0.22 . 1 . . . . 5 G C1' . 16604 2 52 . 1 1 5 5 G C2' C 13 75.834 0.22 . 1 . . . . 5 G C2' . 16604 2 53 . 1 1 5 5 G C3' C 13 74.400 0.22 . 1 . . . . 5 G C3' . 16604 2 54 . 1 1 5 5 G C4' C 13 84.020 0.22 . 1 . . . . 5 G C4' . 16604 2 55 . 1 1 5 5 G C5' C 13 64.821 0.22 . 1 . . . . 5 G C5' . 16604 2 56 . 1 1 5 5 G C8 C 13 136.124 0.22 . 1 . . . . 5 G C8 . 16604 2 57 . 1 1 5 5 G N9 N 15 168.700 0.10 . 1 . . . . 5 G N9 . 16604 2 58 . 1 1 6 6 C H1' H 1 5.675 0.09 . 1 . . . . 6 C H1' . 16604 2 59 . 1 1 6 6 C H2' H 1 4.249 0.09 . 1 . . . . 6 C H2' . 16604 2 60 . 1 1 6 6 C H3' H 1 4.785 0.09 . 1 . . . . 6 C H3' . 16604 2 61 . 1 1 6 6 C H4' H 1 4.630 0.09 . 1 . . . . 6 C H4' . 16604 2 62 . 1 1 6 6 C H5 H 1 6.080 0.09 . 1 . . . . 6 C H5 . 16604 2 63 . 1 1 6 6 C H5' H 1 4.620 0.09 . 2 . . . . 6 C H5' . 16604 2 64 . 1 1 6 6 C H5'' H 1 4.300 0.09 . 2 . . . . 6 C H5'' . 16604 2 65 . 1 1 6 6 C H6 H 1 7.811 0.09 . 1 . . . . 6 C H6 . 16604 2 66 . 1 1 6 6 C C1' C 13 87.796 0.22 . 1 . . . . 6 C C1' . 16604 2 67 . 1 1 6 6 C C2' C 13 74.453 0.22 . 1 . . . . 6 C C2' . 16604 2 68 . 1 1 6 6 C C3' C 13 74.222 0.22 . 1 . . . . 6 C C3' . 16604 2 69 . 1 1 6 6 C C4' C 13 82.384 0.22 . 1 . . . . 6 C C4' . 16604 2 70 . 1 1 6 6 C C5 C 13 96.789 0.22 . 1 . . . . 6 C C5 . 16604 2 71 . 1 1 6 6 C C5' C 13 66.015 0.22 . 1 . . . . 6 C C5' . 16604 2 72 . 1 1 6 6 C C6 C 13 140.019 0.22 . 1 . . . . 6 C C6 . 16604 2 73 . 1 1 6 6 C N1 N 15 150.200 0.10 . 1 . . . . 6 C N1 . 16604 2 74 . 1 1 7 7 U H1' H 1 6.125 0.09 . 1 . . . . 7 U H1' . 16604 2 75 . 1 1 7 7 U H2' H 1 4.491 0.09 . 1 . . . . 7 U H2' . 16604 2 76 . 1 1 7 7 U H3' H 1 4.724 0.09 . 1 . . . . 7 U H3' . 16604 2 77 . 1 1 7 7 U H4' H 1 4.615 0.09 . 1 . . . . 7 U H4' . 16604 2 78 . 1 1 7 7 U H5 H 1 6.012 0.09 . 1 . . . . 7 U H5 . 16604 2 79 . 1 1 7 7 U H5' H 1 4.300 0.09 . 2 . . . . 7 U H5' . 16604 2 80 . 1 1 7 7 U H5'' H 1 4.230 0.09 . 2 . . . . 7 U H5'' . 16604 2 81 . 1 1 7 7 U H6 H 1 7.960 0.09 . 1 . . . . 7 U H6 . 16604 2 82 . 1 1 7 7 U C1' C 13 87.648 0.22 . 1 . . . . 7 U C1' . 16604 2 83 . 1 1 7 7 U C2' C 13 73.073 0.22 . 1 . . . . 7 U C2' . 16604 2 84 . 1 1 7 7 U C3' C 13 74.817 0.22 . 1 . . . . 7 U C3' . 16604 2 85 . 1 1 7 7 U C4' C 13 82.842 0.22 . 1 . . . . 7 U C4' . 16604 2 86 . 1 1 7 7 U C5 C 13 103.010 0.22 . 1 . . . . 7 U C5 . 16604 2 87 . 1 1 7 7 U C5' C 13 66.973 0.22 . 1 . . . . 7 U C5' . 16604 2 88 . 1 1 7 7 U C6 C 13 141.447 0.22 . 1 . . . . 7 U C6 . 16604 2 89 . 1 1 7 7 U N1 N 15 143.700 0.10 . 1 . . . . 7 U N1 . 16604 2 90 . 1 1 8 8 U H1' H 1 6.172 0.09 . 1 . . . . 8 U H1' . 16604 2 91 . 1 1 8 8 U H2' H 1 4.725 0.09 . 1 . . . . 8 U H2' . 16604 2 92 . 1 1 8 8 U H3' H 1 4.703 0.09 . 1 . . . . 8 U H3' . 16604 2 93 . 1 1 8 8 U H4' H 1 4.585 0.09 . 1 . . . . 8 U H4' . 16604 2 94 . 1 1 8 8 U H5 H 1 5.999 0.09 . 1 . . . . 8 U H5 . 16604 2 95 . 1 1 8 8 U H5' H 1 4.331 0.09 . 2 . . . . 8 U H5' . 16604 2 96 . 1 1 8 8 U H5'' H 1 4.366 0.09 . 2 . . . . 8 U H5'' . 16604 2 97 . 1 1 8 8 U H6 H 1 7.962 0.09 . 1 . . . . 8 U H6 . 16604 2 98 . 1 1 8 8 U C1' C 13 89.205 0.22 . 1 . . . . 8 U C1' . 16604 2 99 . 1 1 8 8 U C2' C 13 72.765 0.22 . 1 . . . . 8 U C2' . 16604 2 100 . 1 1 8 8 U C3' C 13 74.378 0.22 . 1 . . . . 8 U C3' . 16604 2 101 . 1 1 8 8 U C4' C 13 82.387 0.22 . 1 . . . . 8 U C4' . 16604 2 102 . 1 1 8 8 U C5 C 13 102.866 0.22 . 1 . . . . 8 U C5 . 16604 2 103 . 1 1 8 8 U C5' C 13 65.860 0.22 . 1 . . . . 8 U C5' . 16604 2 104 . 1 1 8 8 U C6 C 13 141.744 0.22 . 1 . . . . 8 U C6 . 16604 2 105 . 1 1 8 8 U N1 N 15 144.600 0.10 . 1 . . . . 8 U N1 . 16604 2 106 . 1 1 9 9 G H1' H 1 5.800 0.09 . 1 . . . . 9 G H1' . 16604 2 107 . 1 1 9 9 G H2' H 1 4.961 0.09 . 1 . . . . 9 G H2' . 16604 2 108 . 1 1 9 9 G H3' H 1 4.496 0.09 . 1 . . . . 9 G H3' . 16604 2 109 . 1 1 9 9 G H4' H 1 4.510 0.09 . 1 . . . . 9 G H4' . 16604 2 110 . 1 1 9 9 G H5' H 1 4.588 0.09 . 2 . . . . 9 G H5' . 16604 2 111 . 1 1 9 9 G H5'' H 1 4.214 0.09 . 2 . . . . 9 G H5'' . 16604 2 112 . 1 1 9 9 G H8 H 1 8.179 0.09 . 1 . . . . 9 G H8 . 16604 2 113 . 1 1 9 9 G C1' C 13 91.896 0.22 . 1 . . . . 9 G C1' . 16604 2 114 . 1 1 9 9 G C2' C 13 72.028 0.22 . 1 . . . . 9 G C2' . 16604 2 115 . 1 1 9 9 G C3' C 13 70.682 0.22 . 1 . . . . 9 G C3' . 16604 2 116 . 1 1 9 9 G C4' C 13 80.613 0.22 . 1 . . . . 9 G C4' . 16604 2 117 . 1 1 9 9 G C5' C 13 63.601 0.22 . 1 . . . . 9 G C5' . 16604 2 118 . 1 1 9 9 G C8 C 13 135.810 0.22 . 1 . . . . 9 G C8 . 16604 2 119 . 1 1 9 9 G N9 N 15 167.900 0.10 . 1 . . . . 9 G N9 . 16604 2 120 . 1 1 10 10 U H1' H 1 5.616 0.09 . 1 . . . . 10 U H1' . 16604 2 121 . 1 1 10 10 U H2' H 1 3.787 0.09 . 1 . . . . 10 U H2' . 16604 2 122 . 1 1 10 10 U H3' H 1 4.603 0.09 . 1 . . . . 10 U H3' . 16604 2 123 . 1 1 10 10 U H4' H 1 4.411 0.09 . 1 . . . . 10 U H4' . 16604 2 124 . 1 1 10 10 U H5 H 1 5.293 0.09 . 1 . . . . 10 U H5 . 16604 2 125 . 1 1 10 10 U H5' H 1 4.487 0.09 . 2 . . . . 10 U H5' . 16604 2 126 . 1 1 10 10 U H5'' H 1 4.127 0.09 . 2 . . . . 10 U H5'' . 16604 2 127 . 1 1 10 10 U H6 H 1 7.994 0.09 . 1 . . . . 10 U H6 . 16604 2 128 . 1 1 10 10 U C1' C 13 91.331 0.22 . 1 . . . . 10 U C1' . 16604 2 129 . 1 1 10 10 U C2' C 13 73.059 0.22 . 1 . . . . 10 U C2' . 16604 2 130 . 1 1 10 10 U C3' C 13 70.427 0.22 . 1 . . . . 10 U C3' . 16604 2 131 . 1 1 10 10 U C4' C 13 80.600 0.22 . 1 . . . . 10 U C4' . 16604 2 132 . 1 1 10 10 U C5 C 13 99.625 0.22 . 1 . . . . 10 U C5 . 16604 2 133 . 1 1 10 10 U C5' C 13 61.717 0.22 . 1 . . . . 10 U C5' . 16604 2 134 . 1 1 10 10 U C6 C 13 140.610 0.22 . 1 . . . . 10 U C6 . 16604 2 135 . 1 1 10 10 U N1 N 15 148.500 0.10 . 1 . . . . 10 U N1 . 16604 2 136 . 1 1 11 11 C H1' H 1 5.799 0.09 . 1 . . . . 11 C H1' . 16604 2 137 . 1 1 11 11 C H2' H 1 4.415 0.09 . 1 . . . . 11 C H2' . 16604 2 138 . 1 1 11 11 C H3' H 1 4.668 0.09 . 1 . . . . 11 C H3' . 16604 2 139 . 1 1 11 11 C H4' H 1 4.385 0.09 . 1 . . . . 11 C H4' . 16604 2 140 . 1 1 11 11 C H5 H 1 5.851 0.09 . 1 . . . . 11 C H5 . 16604 2 141 . 1 1 11 11 C H5' H 1 4.400 0.09 . 2 . . . . 11 C H5' . 16604 2 142 . 1 1 11 11 C H5'' H 1 4.084 0.09 . 2 . . . . 11 C H5'' . 16604 2 143 . 1 1 11 11 C H6 H 1 7.874 0.09 . 1 . . . . 11 C H6 . 16604 2 144 . 1 1 11 11 C C1' C 13 88.842 0.22 . 1 . . . . 11 C C1' . 16604 2 145 . 1 1 11 11 C C2' C 13 72.613 0.22 . 1 . . . . 11 C C2' . 16604 2 146 . 1 1 11 11 C C3' C 13 72.434 0.22 . 1 . . . . 11 C C3' . 16604 2 147 . 1 1 11 11 C C4' C 13 80.442 0.22 . 1 . . . . 11 C C4' . 16604 2 148 . 1 1 11 11 C C5 C 13 95.721 0.22 . 1 . . . . 11 C C5 . 16604 2 149 . 1 1 11 11 C C5' C 13 63.198 0.22 . 1 . . . . 11 C C5' . 16604 2 150 . 1 1 11 11 C C6 C 13 140.612 0.22 . 1 . . . . 11 C C6 . 16604 2 151 . 1 1 12 12 C H1' H 1 5.546 0.09 . 1 . . . . 12 C H1' . 16604 2 152 . 1 1 12 12 C H2' H 1 4.631 0.09 . 1 . . . . 12 C H2' . 16604 2 153 . 1 1 12 12 C H3' H 1 4.023 0.09 . 1 . . . . 12 C H3' . 16604 2 154 . 1 1 12 12 C H4' H 1 4.502 0.09 . 1 . . . . 12 C H4' . 16604 2 155 . 1 1 12 12 C H5 H 1 5.237 0.09 . 1 . . . . 12 C H5 . 16604 2 156 . 1 1 12 12 C H5' H 1 4.607 0.09 . 2 . . . . 12 C H5' . 16604 2 157 . 1 1 12 12 C H5'' H 1 4.232 0.09 . 2 . . . . 12 C H5'' . 16604 2 158 . 1 1 12 12 C H6 H 1 7.534 0.09 . 1 . . . . 12 C H6 . 16604 2 159 . 1 1 12 12 C C1' C 13 91.981 0.22 . 1 . . . . 12 C C1' . 16604 2 160 . 1 1 12 12 C C2' C 13 73.357 0.22 . 1 . . . . 12 C C2' . 16604 2 161 . 1 1 12 12 C C3' C 13 70.976 0.22 . 1 . . . . 12 C C3' . 16604 2 162 . 1 1 12 12 C C4' C 13 79.889 0.22 . 1 . . . . 12 C C4' . 16604 2 163 . 1 1 12 12 C C5 C 13 95.514 0.22 . 1 . . . . 12 C C5 . 16604 2 164 . 1 1 12 12 C C5' C 13 62.614 0.22 . 1 . . . . 12 C C5' . 16604 2 165 . 1 1 12 12 C C6 C 13 139.032 0.22 . 1 . . . . 12 C C6 . 16604 2 166 . 1 1 12 12 C N1 N 15 151.700 0.10 . 1 . . . . 12 C N1 . 16604 2 167 . 1 1 13 13 U H1' H 1 5.616 0.09 . 1 . . . . 13 U H1' . 16604 2 168 . 1 1 13 13 U H2' H 1 4.171 0.09 . 1 . . . . 13 U H2' . 16604 2 169 . 1 1 13 13 U H3' H 1 4.448 0.09 . 1 . . . . 13 U H3' . 16604 2 170 . 1 1 13 13 U H4' H 1 4.314 0.09 . 1 . . . . 13 U H4' . 16604 2 171 . 1 1 13 13 U H5 H 1 5.592 0.09 . 1 . . . . 13 U H5 . 16604 2 172 . 1 1 13 13 U H5' H 1 4.433 0.09 . 2 . . . . 13 U H5' . 16604 2 173 . 1 1 13 13 U H5'' H 1 4.095 0.09 . 2 . . . . 13 U H5'' . 16604 2 174 . 1 1 13 13 U H6 H 1 7.853 0.09 . 1 . . . . 13 U H6 . 16604 2 175 . 1 1 13 13 U C1' C 13 91.189 0.22 . 1 . . . . 13 U C1' . 16604 2 176 . 1 1 13 13 U C2' C 13 73.064 0.22 . 1 . . . . 13 U C2' . 16604 2 177 . 1 1 13 13 U C3' C 13 69.117 0.22 . 1 . . . . 13 U C3' . 16604 2 178 . 1 1 13 13 U C4' C 13 79.585 0.22 . 1 . . . . 13 U C4' . 16604 2 179 . 1 1 13 13 U C5 C 13 102.576 0.22 . 1 . . . . 13 U C5 . 16604 2 180 . 1 1 13 13 U C5' C 13 61.713 0.22 . 1 . . . . 13 U C5' . 16604 2 181 . 1 1 13 13 U C6 C 13 138.014 0.22 . 1 . . . . 13 U C6 . 16604 2 182 . 1 1 13 13 U N1 N 15 146.100 0.10 . 1 . . . . 13 U N1 . 16604 2 183 . 1 1 14 14 U H1' H 1 5.504 0.09 . 1 . . . . 14 U H1' . 16604 2 184 . 1 1 14 14 U H2' H 1 4.906 0.09 . 1 . . . . 14 U H2' . 16604 2 185 . 1 1 14 14 U H3' H 1 4.507 0.09 . 1 . . . . 14 U H3' . 16604 2 186 . 1 1 14 14 U H4' H 1 4.198 0.09 . 1 . . . . 14 U H4' . 16604 2 187 . 1 1 14 14 U H5 H 1 5.363 0.09 . 1 . . . . 14 U H5 . 16604 2 188 . 1 1 14 14 U H5' H 1 4.547 0.09 . 2 . . . . 14 U H5' . 16604 2 189 . 1 1 14 14 U H5'' H 1 4.052 0.09 . 2 . . . . 14 U H5'' . 16604 2 190 . 1 1 14 14 U H6 H 1 7.535 0.09 . 1 . . . . 14 U H6 . 16604 2 191 . 1 1 14 14 U C1' C 13 91.810 0.22 . 1 . . . . 14 U C1' . 16604 2 192 . 1 1 14 14 U C2' C 13 72.023 0.22 . 1 . . . . 14 U C2' . 16604 2 193 . 1 1 14 14 U C3' C 13 69.583 0.22 . 1 . . . . 14 U C3' . 16604 2 194 . 1 1 14 14 U C4' C 13 79.268 0.22 . 1 . . . . 14 U C4' . 16604 2 195 . 1 1 14 14 U C5 C 13 100.268 0.22 . 1 . . . . 14 U C5 . 16604 2 196 . 1 1 14 14 U C5' C 13 61.875 0.22 . 1 . . . . 14 U C5' . 16604 2 197 . 1 1 14 14 U C6 C 13 139.690 0.22 . 1 . . . . 14 U C6 . 16604 2 198 . 1 1 14 14 U N1 N 15 148.700 0.10 . 1 . . . . 14 U N1 . 16604 2 199 . 1 1 15 15 U H1' H 1 5.397 0.09 . 1 . . . . 15 U H1' . 16604 2 200 . 1 1 15 15 U H2' H 1 4.191 0.09 . 1 . . . . 15 U H2' . 16604 2 201 . 1 1 15 15 U H3' H 1 4.333 0.09 . 1 . . . . 15 U H3' . 16604 2 202 . 1 1 15 15 U H4' H 1 4.226 0.09 . 1 . . . . 15 U H4' . 16604 2 203 . 1 1 15 15 U H5 H 1 5.743 0.09 . 1 . . . . 15 U H5 . 16604 2 204 . 1 1 15 15 U H5' H 1 4.255 0.09 . 2 . . . . 15 U H5' . 16604 2 205 . 1 1 15 15 U H5'' H 1 4.020 0.09 . 2 . . . . 15 U H5'' . 16604 2 206 . 1 1 15 15 U H6 H 1 7.686 0.09 . 1 . . . . 15 U H6 . 16604 2 207 . 1 1 15 15 U C1' C 13 92.105 0.22 . 1 . . . . 15 U C1' . 16604 2 208 . 1 1 15 15 U C2' C 13 73.053 0.22 . 1 . . . . 15 U C2' . 16604 2 209 . 1 1 15 15 U C3' C 13 68.902 0.22 . 1 . . . . 15 U C3' . 16604 2 210 . 1 1 15 15 U C4' C 13 80.041 0.22 . 1 . . . . 15 U C4' . 16604 2 211 . 1 1 15 15 U C5 C 13 101.513 0.22 . 1 . . . . 15 U C5 . 16604 2 212 . 1 1 15 15 U C5' C 13 61.003 0.22 . 1 . . . . 15 U C5' . 16604 2 213 . 1 1 15 15 U C6 C 13 140.385 0.22 . 1 . . . . 15 U C6 . 16604 2 214 . 1 1 15 15 U N1 N 15 146.500 0.10 . 1 . . . . 15 U N1 . 16604 2 215 . 1 1 16 16 A H1' H 1 6.325 0.09 . 1 . . . . 16 A H1' . 16604 2 216 . 1 1 16 16 A H2 H 1 8.396 0.09 . 1 . . . . 16 A H2 . 16604 2 217 . 1 1 16 16 A H2' H 1 4.243 0.09 . 1 . . . . 16 A H2' . 16604 2 218 . 1 1 16 16 A H3' H 1 5.095 0.09 . 1 . . . . 16 A H3' . 16604 2 219 . 1 1 16 16 A H4' H 1 4.311 0.09 . 1 . . . . 16 A H4' . 16604 2 220 . 1 1 16 16 A H5' H 1 4.309 0.09 . 2 . . . . 16 A H5' . 16604 2 221 . 1 1 16 16 A H5'' H 1 4.042 0.09 . 2 . . . . 16 A H5'' . 16604 2 222 . 1 1 16 16 A H8 H 1 8.230 0.09 . 1 . . . . 16 A H8 . 16604 2 223 . 1 1 16 16 A C1' C 13 90.623 0.22 . 1 . . . . 16 A C1' . 16604 2 224 . 1 1 16 16 A C2 C 13 153.092 0.22 . 1 . . . . 16 A C2 . 16604 2 225 . 1 1 16 16 A C2' C 13 74.379 0.22 . 1 . . . . 16 A C2' . 16604 2 226 . 1 1 16 16 A C3' C 13 69.426 0.22 . 1 . . . . 16 A C3' . 16604 2 227 . 1 1 16 16 A C4' C 13 80.928 0.22 . 1 . . . . 16 A C4' . 16604 2 228 . 1 1 16 16 A C5' C 13 61.572 0.22 . 1 . . . . 16 A C5' . 16604 2 229 . 1 1 16 16 A C8 C 13 140.319 0.22 . 1 . . . . 16 A C8 . 16604 2 230 . 1 1 16 16 A N9 N 15 172.900 0.10 . 1 . . . . 16 A N9 . 16604 2 231 . 1 1 17 17 A H1' H 1 6.346 0.09 . 1 . . . . 17 A H1' . 16604 2 232 . 1 1 17 17 A H2 H 1 8.319 0.09 . 1 . . . . 17 A H2 . 16604 2 233 . 1 1 17 17 A H2' H 1 5.139 0.09 . 1 . . . . 17 A H2' . 16604 2 234 . 1 1 17 17 A H3' H 1 4.971 0.09 . 1 . . . . 17 A H3' . 16604 2 235 . 1 1 17 17 A H4' H 1 4.504 0.09 . 1 . . . . 17 A H4' . 16604 2 236 . 1 1 17 17 A H8 H 1 8.464 0.09 . 1 . . . . 17 A H8 . 16604 2 237 . 1 1 17 17 A C1' C 13 87.634 0.22 . 1 . . . . 17 A C1' . 16604 2 238 . 1 1 17 17 A C2 C 13 153.123 0.22 . 1 . . . . 17 A C2 . 16604 2 239 . 1 1 17 17 A C2' C 13 73.179 0.22 . 1 . . . . 17 A C2' . 16604 2 240 . 1 1 17 17 A C3' C 13 77.622 0.22 . 1 . . . . 17 A C3' . 16604 2 241 . 1 1 17 17 A C4' C 13 84.891 0.22 . 1 . . . . 17 A C4' . 16604 2 242 . 1 1 17 17 A C8 C 13 141.026 0.22 . 1 . . . . 17 A C8 . 16604 2 243 . 1 1 18 18 U H1' H 1 4.492 0.09 . 1 . . . . 18 U H1' . 16604 2 244 . 1 1 18 18 U H2' H 1 4.260 0.09 . 1 . . . . 18 U H2' . 16604 2 245 . 1 1 18 18 U H3' H 1 4.131 0.09 . 1 . . . . 18 U H3' . 16604 2 246 . 1 1 18 18 U H4' H 1 3.470 0.09 . 1 . . . . 18 U H4' . 16604 2 247 . 1 1 18 18 U H5 H 1 5.950 0.09 . 1 . . . . 18 U H5 . 16604 2 248 . 1 1 18 18 U H5' H 1 4.220 0.09 . 2 . . . . 18 U H5' . 16604 2 249 . 1 1 18 18 U H5'' H 1 3.892 0.09 . 2 . . . . 18 U H5'' . 16604 2 250 . 1 1 18 18 U H6 H 1 7.236 0.09 . 1 . . . . 18 U H6 . 16604 2 251 . 1 1 18 18 U C1' C 13 92.297 0.22 . 1 . . . . 18 U C1' . 16604 2 252 . 1 1 18 18 U C2' C 13 71.872 0.22 . 1 . . . . 18 U C2' . 16604 2 253 . 1 1 18 18 U C3' C 13 71.860 0.22 . 1 . . . . 18 U C3' . 16604 2 254 . 1 1 18 18 U C4' C 13 78.684 0.22 . 1 . . . . 18 U C4' . 16604 2 255 . 1 1 18 18 U C5 C 13 102.366 0.22 . 1 . . . . 18 U C5 . 16604 2 256 . 1 1 18 18 U C5' C 13 64.691 0.22 . 1 . . . . 18 U C5' . 16604 2 257 . 1 1 18 18 U C6 C 13 139.423 0.22 . 1 . . . . 18 U C6 . 16604 2 258 . 1 1 19 19 G H1' H 1 5.897 0.09 . 1 . . . . 19 G H1' . 16604 2 259 . 1 1 19 19 G H2' H 1 4.948 0.09 . 1 . . . . 19 G H2' . 16604 2 260 . 1 1 19 19 G H3' H 1 4.769 0.09 . 1 . . . . 19 G H3' . 16604 2 261 . 1 1 19 19 G H4' H 1 4.446 0.09 . 1 . . . . 19 G H4' . 16604 2 262 . 1 1 19 19 G H5' H 1 4.497 0.09 . 2 . . . . 19 G H5' . 16604 2 263 . 1 1 19 19 G H5'' H 1 4.143 0.09 . 2 . . . . 19 G H5'' . 16604 2 264 . 1 1 19 19 G H8 H 1 7.900 0.09 . 1 . . . . 19 G H8 . 16604 2 265 . 1 1 19 19 G C1' C 13 89.308 0.22 . 1 . . . . 19 G C1' . 16604 2 266 . 1 1 19 19 G C2' C 13 73.642 0.22 . 1 . . . . 19 G C2' . 16604 2 267 . 1 1 19 19 G C3' C 13 69.933 0.22 . 1 . . . . 19 G C3' . 16604 2 268 . 1 1 19 19 G C4' C 13 79.136 0.22 . 1 . . . . 19 G C4' . 16604 2 269 . 1 1 19 19 G C5' C 13 62.150 0.22 . 1 . . . . 19 G C5' . 16604 2 270 . 1 1 19 19 G C8 C 13 134.273 0.22 . 1 . . . . 19 G C8 . 16604 2 271 . 1 1 19 19 G N9 N 15 172.500 0.10 . 1 . . . . 19 G N9 . 16604 2 272 . 1 1 20 20 G H1' H 1 5.470 0.09 . 1 . . . . 20 G H1' . 16604 2 273 . 1 1 20 20 G H2' H 1 4.413 0.09 . 1 . . . . 20 G H2' . 16604 2 274 . 1 1 20 20 G H3' H 1 4.062 0.09 . 1 . . . . 20 G H3' . 16604 2 275 . 1 1 20 20 G H4' H 1 4.572 0.09 . 1 . . . . 20 G H4' . 16604 2 276 . 1 1 20 20 G H5' H 1 4.087 0.09 . 2 . . . . 20 G H5' . 16604 2 277 . 1 1 20 20 G H5'' H 1 4.260 0.09 . 2 . . . . 20 G H5'' . 16604 2 278 . 1 1 20 20 G H8 H 1 7.182 0.09 . 1 . . . . 20 G H8 . 16604 2 279 . 1 1 20 20 G C1' C 13 90.961 0.22 . 1 . . . . 20 G C1' . 16604 2 280 . 1 1 20 20 G C2' C 13 72.618 0.22 . 1 . . . . 20 G C2' . 16604 2 281 . 1 1 20 20 G C3' C 13 71.874 0.22 . 1 . . . . 20 G C3' . 16604 2 282 . 1 1 20 20 G C4' C 13 80.088 0.22 . 1 . . . . 20 G C4' . 16604 2 283 . 1 1 20 20 G C5' C 13 66.460 0.22 . 1 . . . . 20 G C5' . 16604 2 284 . 1 1 20 20 G C8 C 13 134.407 0.22 . 1 . . . . 20 G C8 . 16604 2 285 . 1 1 20 20 G N9 N 15 169.000 0.10 . 1 . . . . 20 G N9 . 16604 2 286 . 1 1 21 21 U H1' H 1 5.571 0.09 . 1 . . . . 21 U H1' . 16604 2 287 . 1 1 21 21 U H2' H 1 4.606 0.09 . 1 . . . . 21 U H2' . 16604 2 288 . 1 1 21 21 U H3' H 1 4.393 0.09 . 1 . . . . 21 U H3' . 16604 2 289 . 1 1 21 21 U H4' H 1 4.446 0.09 . 1 . . . . 21 U H4' . 16604 2 290 . 1 1 21 21 U H5 H 1 4.900 0.09 . 1 . . . . 21 U H5 . 16604 2 291 . 1 1 21 21 U H5' H 1 4.644 0.09 . 2 . . . . 21 U H5' . 16604 2 292 . 1 1 21 21 U H5'' H 1 4.127 0.09 . 2 . . . . 21 U H5'' . 16604 2 293 . 1 1 21 21 U H6 H 1 7.662 0.09 . 1 . . . . 21 U H6 . 16604 2 294 . 1 1 21 21 U C1' C 13 91.359 0.22 . 1 . . . . 21 U C1' . 16604 2 295 . 1 1 21 21 U C2' C 13 72.647 0.22 . 1 . . . . 21 U C2' . 16604 2 296 . 1 1 21 21 U C3' C 13 69.352 0.22 . 1 . . . . 21 U C3' . 16604 2 297 . 1 1 21 21 U C4' C 13 80.025 0.22 . 1 . . . . 21 U C4' . 16604 2 298 . 1 1 21 21 U C5 C 13 99.158 0.22 . 1 . . . . 21 U C5 . 16604 2 299 . 1 1 21 21 U C5' C 13 61.556 0.22 . 1 . . . . 21 U C5' . 16604 2 300 . 1 1 21 21 U C6 C 13 140.313 0.22 . 1 . . . . 21 U C6 . 16604 2 301 . 1 1 21 21 U N1 N 15 148.700 0.10 . 1 . . . . 21 U N1 . 16604 2 302 . 1 1 22 22 C H1' H 1 5.580 0.09 . 1 . . . . 22 C H1' . 16604 2 303 . 1 1 22 22 C H2' H 1 4.593 0.09 . 1 . . . . 22 C H2' . 16604 2 304 . 1 1 22 22 C H3' H 1 4.441 0.09 . 1 . . . . 22 C H3' . 16604 2 305 . 1 1 22 22 C H4' H 1 4.435 0.09 . 1 . . . . 22 C H4' . 16604 2 306 . 1 1 22 22 C H5 H 1 5.835 0.09 . 1 . . . . 22 C H5 . 16604 2 307 . 1 1 22 22 C H5' H 1 4.525 0.09 . 2 . . . . 22 C H5' . 16604 2 308 . 1 1 22 22 C H5'' H 1 4.159 0.09 . 2 . . . . 22 C H5'' . 16604 2 309 . 1 1 22 22 C H6 H 1 8.123 0.09 . 1 . . . . 22 C H6 . 16604 2 310 . 1 1 22 22 C C1' C 13 90.877 0.22 . 1 . . . . 22 C C1' . 16604 2 311 . 1 1 22 22 C C2' C 13 73.491 0.22 . 1 . . . . 22 C C2' . 16604 2 312 . 1 1 22 22 C C3' C 13 69.378 0.22 . 1 . . . . 22 C C3' . 16604 2 313 . 1 1 22 22 C C4' C 13 79.275 0.22 . 1 . . . . 22 C C4' . 16604 2 314 . 1 1 22 22 C C5 C 13 95.993 0.22 . 1 . . . . 22 C C5 . 16604 2 315 . 1 1 22 22 C C5' C 13 61.704 0.22 . 1 . . . . 22 C C5' . 16604 2 316 . 1 1 22 22 C C6 C 13 138.710 0.22 . 1 . . . . 22 C C6 . 16604 2 317 . 1 1 22 22 C N1 N 15 152.400 0.10 . 1 . . . . 22 C N1 . 16604 2 318 . 1 1 23 23 C H1' H 1 5.576 0.09 . 1 . . . . 23 C H1' . 16604 2 319 . 1 1 23 23 C H2' H 1 4.320 0.09 . 1 . . . . 23 C H2' . 16604 2 320 . 1 1 23 23 C H3' H 1 4.651 0.09 . 1 . . . . 23 C H3' . 16604 2 321 . 1 1 23 23 C H4' H 1 4.404 0.09 . 1 . . . . 23 C H4' . 16604 2 322 . 1 1 23 23 C H5 H 1 5.771 0.09 . 1 . . . . 23 C H5 . 16604 2 323 . 1 1 23 23 C H5' H 1 4.612 0.09 . 2 . . . . 23 C H5' . 16604 2 324 . 1 1 23 23 C H5'' H 1 4.163 0.09 . 2 . . . . 23 C H5'' . 16604 2 325 . 1 1 23 23 C H6 H 1 8.021 0.09 . 1 . . . . 23 C H6 . 16604 2 326 . 1 1 23 23 C C1' C 13 91.201 0.22 . 1 . . . . 23 C C1' . 16604 2 327 . 1 1 23 23 C C2' C 13 72.475 0.22 . 1 . . . . 23 C C2' . 16604 2 328 . 1 1 23 23 C C3' C 13 69.507 0.22 . 1 . . . . 23 C C3' . 16604 2 329 . 1 1 23 23 C C4' C 13 79.418 0.22 . 1 . . . . 23 C C4' . 16604 2 330 . 1 1 23 23 C C5 C 13 96.462 0.22 . 1 . . . . 23 C C5 . 16604 2 331 . 1 1 23 23 C C5' C 13 61.562 0.22 . 1 . . . . 23 C C5' . 16604 2 332 . 1 1 23 23 C C6 C 13 137.945 0.22 . 1 . . . . 23 C C6 . 16604 2 333 . 1 1 23 23 C N1 N 15 150.680 0.10 . 1 . . . . 23 C N1 . 16604 2 334 . 1 1 24 24 A H1' H 1 5.822 0.09 . 1 . . . . 24 A H1' . 16604 2 335 . 1 1 24 24 A H2 H 1 7.27 0.09 . 1 . . . . 24 A H2 . 16604 2 336 . 1 1 24 24 A H2' H 1 4.701 0.09 . 1 . . . . 24 A H2' . 16604 2 337 . 1 1 24 24 A H3' H 1 4.872 0.09 . 1 . . . . 24 A H3' . 16604 2 338 . 1 1 24 24 A H4' H 1 4.502 0.09 . 1 . . . . 24 A H4' . 16604 2 339 . 1 1 24 24 A H5' H 1 4.652 0.09 . 2 . . . . 24 A H5' . 16604 2 340 . 1 1 24 24 A H5'' H 1 4.197 0.09 . 2 . . . . 24 A H5'' . 16604 2 341 . 1 1 24 24 A H8 H 1 8.312 0.09 . 1 . . . . 24 A H8 . 16604 2 342 . 1 1 24 24 A C1' C 13 89.796 0.22 . 1 . . . . 24 A C1' . 16604 2 343 . 1 1 24 24 A C2 C 13 150.220 0.22 . 1 . . . . 24 A C2 . 16604 2 344 . 1 1 24 24 A C2' C 13 73.073 0.22 . 1 . . . . 24 A C2' . 16604 2 345 . 1 1 24 24 A C3' C 13 69.864 0.22 . 1 . . . . 24 A C3' . 16604 2 346 . 1 1 24 24 A C4' C 13 79.270 0.22 . 1 . . . . 24 A C4' . 16604 2 347 . 1 1 24 24 A C5' C 13 62.009 0.22 . 1 . . . . 24 A C5' . 16604 2 348 . 1 1 24 24 A C8 C 13 137.355 0.22 . 1 . . . . 24 A C8 . 16604 2 349 . 1 1 24 24 A N9 N 15 171.500 0.10 . 1 . . . . 24 A N9 . 16604 2 350 . 1 1 25 25 G H1' H 1 5.620 0.09 . 1 . . . . 25 G H1' . 16604 2 351 . 1 1 25 25 G H2' H 1 4.532 0.09 . 1 . . . . 25 G H2' . 16604 2 352 . 1 1 25 25 G H3' H 1 4.400 0.09 . 1 . . . . 25 G H3' . 16604 2 353 . 1 1 25 25 G H4' H 1 4.450 0.09 . 1 . . . . 25 G H4' . 16604 2 354 . 1 1 25 25 G H5' H 1 4.524 0.09 . 2 . . . . 25 G H5' . 16604 2 355 . 1 1 25 25 G H5'' H 1 4.108 0.09 . 2 . . . . 25 G H5'' . 16604 2 356 . 1 1 25 25 G H8 H 1 7.312 0.09 . 1 . . . . 25 G H8 . 16604 2 357 . 1 1 25 25 G C1' C 13 89.980 0.22 . 1 . . . . 25 G C1' . 16604 2 358 . 1 1 25 25 G C2' C 13 72.775 0.22 . 1 . . . . 25 G C2' . 16604 2 359 . 1 1 25 25 G C3' C 13 69.943 0.22 . 1 . . . . 25 G C3' . 16604 2 360 . 1 1 25 25 G C4' C 13 79.417 0.22 . 1 . . . . 25 G C4' . 16604 2 361 . 1 1 25 25 G C5' C 13 62.172 0.22 . 1 . . . . 25 G C5' . 16604 2 362 . 1 1 25 25 G C8 C 13 132.929 0.22 . 1 . . . . 25 G C8 . 16604 2 363 . 1 1 25 25 G N9 N 15 170.200 0.10 . 1 . . . . 25 G N9 . 16604 2 364 . 1 1 26 26 U H1' H 1 5.454 0.09 . 1 . . . . 26 U H1' . 16604 2 365 . 1 1 26 26 U H2' H 1 4.084 0.09 . 1 . . . . 26 U H2' . 16604 2 366 . 1 1 26 26 U H3' H 1 4.505 0.09 . 1 . . . . 26 U H3' . 16604 2 367 . 1 1 26 26 U H4' H 1 4.381 0.09 . 1 . . . . 26 U H4' . 16604 2 368 . 1 1 26 26 U H5 H 1 5.476 0.09 . 1 . . . . 26 U H5 . 16604 2 369 . 1 1 26 26 U H5' H 1 4.511 0.09 . 2 . . . . 26 U H5' . 16604 2 370 . 1 1 26 26 U H5'' H 1 4.068 0.09 . 2 . . . . 26 U H5'' . 16604 2 371 . 1 1 26 26 U H6 H 1 7.689 0.09 . 1 . . . . 26 U H6 . 16604 2 372 . 1 1 26 26 U C1' C 13 91.615 0.22 . 1 . . . . 26 U C1' . 16604 2 373 . 1 1 26 26 U C2' C 13 73.356 0.22 . 1 . . . . 26 U C2' . 16604 2 374 . 1 1 26 26 U C3' C 13 69.357 0.22 . 1 . . . . 26 U C3' . 16604 2 375 . 1 1 26 26 U C4' C 13 80.031 0.22 . 1 . . . . 26 U C4' . 16604 2 376 . 1 1 26 26 U C5 C 13 101.591 0.22 . 1 . . . . 26 U C5 . 16604 2 377 . 1 1 26 26 U C5' C 13 61.420 0.22 . 1 . . . . 26 U C5' . 16604 2 378 . 1 1 26 26 U C6 C 13 137.789 0.22 . 1 . . . . 26 U C6 . 16604 2 379 . 1 1 26 26 U N1 N 15 145.500 0.10 . 1 . . . . 26 U N1 . 16604 2 380 . 1 1 27 27 C H1' H 1 6.230 0.09 . 1 . . . . 27 C H1' . 16604 2 381 . 1 1 27 27 C H2' H 1 4.693 0.09 . 1 . . . . 27 C H2' . 16604 2 382 . 1 1 27 27 C H3' H 1 5.043 0.09 . 1 . . . . 27 C H3' . 16604 2 383 . 1 1 27 27 C H4' H 1 4.408 0.09 . 1 . . . . 27 C H4' . 16604 2 384 . 1 1 27 27 C H5 H 1 5.722 0.09 . 1 . . . . 27 C H5 . 16604 2 385 . 1 1 27 27 C H5' H 1 4.606 0.09 . 2 . . . . 27 C H5' . 16604 2 386 . 1 1 27 27 C H5'' H 1 4.122 0.09 . 2 . . . . 27 C H5'' . 16604 2 387 . 1 1 27 27 C H6 H 1 7.554 0.09 . 1 . . . . 27 C H6 . 16604 2 388 . 1 1 27 27 C C1' C 13 89.092 0.22 . 1 . . . . 27 C C1' . 16604 2 389 . 1 1 27 27 C C2' C 13 82.404 0.22 . 1 . . . . 27 C C2' . 16604 2 390 . 1 1 27 27 C C3' C 13 75.564 0.22 . 1 . . . . 27 C C3' . 16604 2 391 . 1 1 27 27 C C4' C 13 82.811 0.22 . 1 . . . . 27 C C4' . 16604 2 392 . 1 1 27 27 C C5 C 13 96.489 0.22 . 1 . . . . 27 C C5 . 16604 2 393 . 1 1 27 27 C C5' C 13 63.194 0.22 . 1 . . . . 27 C C5' . 16604 2 394 . 1 1 27 27 C C6 C 13 140.378 0.22 . 1 . . . . 27 C C6 . 16604 2 395 . 1 1 27 27 C N1 N 15 150.800 0.10 . 1 . . . . 27 C N1 . 16604 2 stop_ save_