data_15538 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15538 _Entry.Title ; Structure of a high affinity anti-NFkB RNA aptamer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-10-25 _Entry.Accession_date 2007-10-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Solution structure of a high affinity 29nt. anti-NFkB RNA aptamer' _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 Nicholas Reiter . J. . 15538 2 'L. James' Maher . . III 15538 3 Samuel Butcher . E. . 15538 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15538 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'asymmetric internal bulge' . 15538 RNA . 15538 'stem loop' . 15538 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15538 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 193 15538 '15N chemical shifts' 31 15538 '1H chemical shifts' 256 15538 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 3 . . 2009-05-27 2007-10-25 update BMRB 'Correct entry citation' 15538 2 . . 2008-07-28 2007-10-25 update BMRB 'complete entry citation' 15538 1 . . 2007-12-18 2007-10-25 original author 'original release' 15538 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1OOA 'Crystal structure of NF-kB (p50)2 bound to RNA' 15538 PDB 2JWV 'BMRB Entry Tracking System' 15538 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15538 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18160411 _Citation.Full_citation . _Citation.Title 'DNA mimicry by a high affinity anti-NF-kB RNA apatamer' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 36 _Citation.Journal_issue 4 _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 1227 _Citation.Page_last 1236 _Citation.Year 2008 _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 Nicholas Reiter . J. . 15538 1 2 'L. James' Maher . . III 15538 1 3 Samuel Butcher . E. . 15538 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 15538 1 'RNA aptamer' 15538 1 'RNA bending' 15538 1 Structure 15538 1 'transcription factor NF-kappa B' 15538 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15538 _Assembly.ID 1 _Assembly.Name 'RNA apatamer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 9309.8 _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 $RNA A . yes native no no . . . 15538 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1OOA . . X-ray 2.4 'nearly identical RNA molecule' 'Contains nearly identical RNA sequence yet is in the free (unbound) state.' 15538 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA _Entity.Sf_category entity _Entity.Sf_framecode RNA _Entity.Entry_ID 15538 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAUACUUGAAACUGUAAGGU UGGCGUAUC ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 132.116 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'A 29 polyribonucleic acid' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1OOA . 'Crystal structure of NF-kappa B with bound RNA' . . . . . . . . . . . . . . 15538 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'specifically binds the (p50)2 domain of NF-kappa B' 15538 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 . 15538 1 2 . A . 15538 1 3 . U . 15538 1 4 . A . 15538 1 5 . C . 15538 1 6 . U . 15538 1 7 . U . 15538 1 8 . G . 15538 1 9 . A . 15538 1 10 . A . 15538 1 11 . A . 15538 1 12 . C . 15538 1 13 . U . 15538 1 14 . G . 15538 1 15 . U . 15538 1 16 . A . 15538 1 17 . A . 15538 1 18 . G . 15538 1 19 . G . 15538 1 20 . U . 15538 1 21 . U . 15538 1 22 . G . 15538 1 23 . G . 15538 1 24 . C . 15538 1 25 . G . 15538 1 26 . U . 15538 1 27 . A . 15538 1 28 . U . 15538 1 29 . C . 15538 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 15538 1 . A 2 2 15538 1 . U 3 3 15538 1 . A 4 4 15538 1 . C 5 5 15538 1 . U 6 6 15538 1 . U 7 7 15538 1 . G 8 8 15538 1 . A 9 9 15538 1 . A 10 10 15538 1 . A 11 11 15538 1 . C 12 12 15538 1 . U 13 13 15538 1 . G 14 14 15538 1 . U 15 15 15538 1 . A 16 16 15538 1 . A 17 17 15538 1 . G 18 18 15538 1 . G 19 19 15538 1 . U 20 20 15538 1 . U 21 21 15538 1 . G 22 22 15538 1 . G 23 23 15538 1 . C 24 24 15538 1 . G 25 25 15538 1 . U 26 26 15538 1 . A 27 27 15538 1 . U 28 28 15538 1 . C 29 29 15538 1 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 15538 _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 $RNA . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . 'RNA aptamer was in vitro selected. RNA transcribed in vitro using a His-Tag T7 RNA polymerase.' . . 15538 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 15538 _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 $RNA . 'recombinant technology' 'not applicable' . . . . . . . . . . . . . . . . . . 'T7 RNA polymerase' . . 'T7 RNA polymerase' . . . . . . 15538 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15538 _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 RNA '[U-99% 13C; U-99% 15N]' . . 1 $RNA . . 1 . . mM 0.2 . . . 15538 1 2 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 15538 1 3 H20 'natural abundance' . . . . . . 90 . . % . . . . 15538 1 4 D2O . . . . . . . 10 . . % . . . . 15538 1 stop_ save_ save_Sample_D2O _Sample.Sf_category sample _Sample.Sf_framecode Sample_D2O _Sample.Entry_ID 15538 _Sample.ID 2 _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 RNA 'natural abundance' . . 1 $RNA . . 1 . . mM 0.2 . . . 15538 2 2 D2O . . . . . . . 100 . . % . . . . 15538 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15538 _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 'ionic strength' 0.05 0.005 M 15538 1 pH 7.0 . pH 15538 1 pressure 1 . atm 15538 1 temperature 298 . K 15538 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15538 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15538 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15538 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15538 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15538 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15538 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 15538 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15538 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 15538 _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 Varian INOVA . 900 . . . 15538 1 2 spectrometer_2 Bruker DMX . 750 . . . 15538 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 15538 _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 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $Sample_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15538 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15538 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $Sample_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15538 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15538 1 5 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15538 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15538 1 7 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15538 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 15538 _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 DSS 'methyl carbon' . . . . ppm 90 internal indirect 1.0 . . . . . . . . . 15538 1 H 1 DSS 'methyl protons' . . . . ppm 4.7 internal indirect 1.0 . . . . . . . . . 15538 1 N 15 DSS nitrogen . . . . ppm 140 internal indirect 1.0 . . . . . . . . . 15538 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 15538 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 15538 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 12.624 0.005 . . . . . . 1 G H1 . 15538 1 2 . 1 1 1 1 G H1' H 1 5.764 0.001 . . . . . . 1 G H1' . 15538 1 3 . 1 1 1 1 G H2' H 1 4.940 0.006 . . . . . . 1 G H2' . 15538 1 4 . 1 1 1 1 G H3' H 1 4.791 0.002 . . . . . . 1 G H3' . 15538 1 5 . 1 1 1 1 G H4' H 1 4.531 0.008 . . . . . . 1 G H4' . 15538 1 6 . 1 1 1 1 G H5' H 1 4.235 0.004 . . . . . . 1 G H5' . 15538 1 7 . 1 1 1 1 G H5'' H 1 4.145 0.008 . . . . . . 1 G H5'' . 15538 1 8 . 1 1 1 1 G H8 H 1 8.121 0.006 . . . . . . 1 G H8 . 15538 1 9 . 1 1 1 1 G C1' C 13 89.727 0.05 . . . . . . 1 G C1' . 15538 1 10 . 1 1 1 1 G C2' C 13 74.538 0.05 . . . . . . 1 G C2' . 15538 1 11 . 1 1 1 1 G C3' C 13 75.815 0.05 . . . . . . 1 G C3' . 15538 1 12 . 1 1 1 1 G C4' C 13 83.418 0.05 . . . . . . 1 G C4' . 15538 1 13 . 1 1 1 1 G C5' C 13 66.249 0.240 . . . . . . 1 G C5' . 15538 1 14 . 1 1 1 1 G C8 C 13 139.181 0.05 . . . . . . 1 G C8 . 15538 1 15 . 1 1 1 1 G N1 N 15 147.035 0.05 . . . . . . 1 G N1 . 15538 1 16 . 1 1 2 2 A H1' H 1 6.116 0.005 . . . . . . 2 A H1' . 15538 1 17 . 1 1 2 2 A H2 H 1 7.875 0.006 . . . . . . 2 A H2 . 15538 1 18 . 1 1 2 2 A H2' H 1 4.568 0.009 . . . . . . 2 A H2' . 15538 1 19 . 1 1 2 2 A H3' H 1 4.685 0.004 . . . . . . 2 A H3' . 15538 1 20 . 1 1 2 2 A H4' H 1 4.602 0.004 . . . . . . 2 A H4' . 15538 1 21 . 1 1 2 2 A H5' H 1 4.541 0.002 . . . . . . 2 A H5' . 15538 1 22 . 1 1 2 2 A H5'' H 1 4.372 0.004 . . . . . . 2 A H5'' . 15538 1 23 . 1 1 2 2 A H8 H 1 8.155 0.006 . . . . . . 2 A H8 . 15538 1 24 . 1 1 2 2 A H61 H 1 8.065 0.164 . . . . . . 2 A H61 . 15538 1 25 . 1 1 2 2 A H62 H 1 6.658 0.05 . . . . . . 2 A H62 . 15538 1 26 . 1 1 2 2 A C1' C 13 92.826 0.05 . . . . . . 2 A C1' . 15538 1 27 . 1 1 2 2 A C2 C 13 153.874 0.05 . . . . . . 2 A C2 . 15538 1 28 . 1 1 2 2 A C2' C 13 75.759 0.05 . . . . . . 2 A C2' . 15538 1 29 . 1 1 2 2 A C3' C 13 73.441 0.05 . . . . . . 2 A C3' . 15538 1 30 . 1 1 2 2 A C4' C 13 83.729 0.05 . . . . . . 2 A C4' . 15538 1 31 . 1 1 2 2 A C5 C 13 66.277 0.014 . . . . . . 2 A C5 . 15538 1 32 . 1 1 2 2 A C8 C 13 140.613 0.05 . . . . . . 2 A C8 . 15538 1 33 . 1 1 2 2 A N1 N 15 222.363 0.05 . . . . . . 2 A N1 . 15538 1 34 . 1 1 2 2 A N6 N 15 82.552 0.05 . . . . . . 2 A N6 . 15538 1 35 . 1 1 3 3 U H1' H 1 5.505 0.008 . . . . . . 3 U H1' . 15538 1 36 . 1 1 3 3 U H2' H 1 4.407 0.002 . . . . . . 3 U H2' . 15538 1 37 . 1 1 3 3 U H3 H 1 13.425 0.001 . . . . . . 3 U H3 . 15538 1 38 . 1 1 3 3 U H3' H 1 4.452 0.05 . . . . . . 3 U H3' . 15538 1 39 . 1 1 3 3 U H4' H 1 4.149 0.002 . . . . . . 3 U H4' . 15538 1 40 . 1 1 3 3 U H5 H 1 5.132 0.001 . . . . . . 3 U H5 . 15538 1 41 . 1 1 3 3 U H5' H 1 4.125 0.05 . . . . . . 3 U H5' . 15538 1 42 . 1 1 3 3 U H5'' H 1 4.126 0.05 . . . . . . 3 U H5'' . 15538 1 43 . 1 1 3 3 U H6 H 1 7.648 0.005 . . . . . . 3 U H6 . 15538 1 44 . 1 1 3 3 U C1' C 13 94.176 0.05 . . . . . . 3 U C1' . 15538 1 45 . 1 1 3 3 U C2' C 13 75.204 0.05 . . . . . . 3 U C2' . 15538 1 46 . 1 1 3 3 U C3' C 13 75.256 0.05 . . . . . . 3 U C3' . 15538 1 47 . 1 1 3 3 U C4' C 13 83.731 0.05 . . . . . . 3 U C4' . 15538 1 48 . 1 1 3 3 U C5 C 13 100.733 0.05 . . . . . . 3 U C5 . 15538 1 49 . 1 1 3 3 U C5' C 13 69.963 0.05 . . . . . . 3 U C5' . 15538 1 50 . 1 1 3 3 U C6 C 13 143.100 0.05 . . . . . . 3 U C6 . 15538 1 51 . 1 1 3 3 U N3 N 15 161.692 0.05 . . . . . . 3 U N3 . 15538 1 52 . 1 1 4 4 A H1' H 1 6.007 0.002 . . . . . . 4 A H1' . 15538 1 53 . 1 1 4 4 A H2 H 1 7.186 0.005 . . . . . . 4 A H2 . 15538 1 54 . 1 1 4 4 A H2' H 1 4.524 0.005 . . . . . . 4 A H2' . 15538 1 55 . 1 1 4 4 A H3' H 1 4.608 0.001 . . . . . . 4 A H3' . 15538 1 56 . 1 1 4 4 A H4' H 1 4.496 0.001 . . . . . . 4 A H4' . 15538 1 57 . 1 1 4 4 A H5' H 1 4.541 0.013 . . . . . . 4 A H5' . 15538 1 58 . 1 1 4 4 A H5'' H 1 4.162 0.001 . . . . . . 4 A H5'' . 15538 1 59 . 1 1 4 4 A H8 H 1 8.096 0.003 . . . . . . 4 A H8 . 15538 1 60 . 1 1 4 4 A H61 H 1 8.091 0.002 . . . . . . 4 A H61 . 15538 1 61 . 1 1 4 4 A H62 H 1 6.897 0.033 . . . . . . 4 A H62 . 15538 1 62 . 1 1 4 4 A C1' C 13 92.383 0.05 . . . . . . 4 A C1' . 15538 1 63 . 1 1 4 4 A C2 C 13 153.368 0.05 . . . . . . 4 A C2 . 15538 1 64 . 1 1 4 4 A C2' C 13 75.448 0.05 . . . . . . 4 A C2' . 15538 1 65 . 1 1 4 4 A C3' C 13 72.706 0.05 . . . . . . 4 A C3' . 15538 1 66 . 1 1 4 4 A C4' C 13 81.920 0.05 . . . . . . 4 A C4' . 15538 1 67 . 1 1 4 4 A C5' C 13 65.415 0.084 . . . . . . 4 A C5' . 15538 1 68 . 1 1 4 4 A C8 C 13 139.598 0.05 . . . . . . 4 A C8 . 15538 1 69 . 1 1 4 4 A N1 N 15 222.788 0.05 . . . . . . 4 A N1 . 15538 1 70 . 1 1 4 4 A N6 N 15 82.238 0.079 . . . . . . 4 A N6 . 15538 1 71 . 1 1 5 5 C H1' H 1 5.306 0.011 . . . . . . 5 C H1' . 15538 1 72 . 1 1 5 5 C H2' H 1 4.289 0.007 . . . . . . 5 C H2' . 15538 1 73 . 1 1 5 5 C H3' H 1 4.092 0.003 . . . . . . 5 C H3' . 15538 1 74 . 1 1 5 5 C H4' H 1 4.346 0.001 . . . . . . 5 C H4' . 15538 1 75 . 1 1 5 5 C H5 H 1 5.097 0.05 . . . . . . 5 C H5 . 15538 1 76 . 1 1 5 5 C H5' H 1 4.398 0.005 . . . . . . 5 C H5' . 15538 1 77 . 1 1 5 5 C H5'' H 1 4.024 0.022 . . . . . . 5 C H5'' . 15538 1 78 . 1 1 5 5 C H6 H 1 7.196 0.008 . . . . . . 5 C H6 . 15538 1 79 . 1 1 5 5 C H41 H 1 8.442 0.05 . . . . . . 5 C H41 . 15538 1 80 . 1 1 5 5 C H42 H 1 6.433 0.05 . . . . . . 5 C H42 . 15538 1 81 . 1 1 5 5 C C1' C 13 93.424 0.05 . . . . . . 5 C C1' . 15538 1 82 . 1 1 5 5 C C2' C 13 75.731 0.05 . . . . . . 5 C C2' . 15538 1 83 . 1 1 5 5 C C3' C 13 72.791 0.05 . . . . . . 5 C C3' . 15538 1 84 . 1 1 5 5 C C4' C 13 82.090 0.05 . . . . . . 5 C C4' . 15538 1 85 . 1 1 5 5 C C5 C 13 95.079 0.05 . . . . . . 5 C C5 . 15538 1 86 . 1 1 5 5 C C5' C 13 65.260 0.156 . . . . . . 5 C C5' . 15538 1 87 . 1 1 5 5 C C6 C 13 140.478 0.05 . . . . . . 5 C C6 . 15538 1 88 . 1 1 5 5 C N3 N 15 186.921 0.05 . . . . . . 5 C N3 . 15538 1 89 . 1 1 5 5 C N4 N 15 96.098 0.05 . . . . . . 5 C N4 . 15538 1 90 . 1 1 6 6 U H1' H 1 5.504 0.018 . . . . . . 6 U H1' . 15538 1 91 . 1 1 6 6 U H2' H 1 4.037 0.009 . . . . . . 6 U H2' . 15538 1 92 . 1 1 6 6 U H3' H 1 4.273 0.001 . . . . . . 6 U H3' . 15538 1 93 . 1 1 6 6 U H4' H 1 4.071 0.001 . . . . . . 6 U H4' . 15538 1 94 . 1 1 6 6 U H5 H 1 5.421 0.011 . . . . . . 6 U H5 . 15538 1 95 . 1 1 6 6 U H6 H 1 7.617 0.002 . . . . . . 6 U H6 . 15538 1 96 . 1 1 6 6 U C1' C 13 92.672 0.05 . . . . . . 6 U C1' . 15538 1 97 . 1 1 6 6 U C2' C 13 75.572 0.05 . . . . . . 6 U C2' . 15538 1 98 . 1 1 6 6 U C3' C 13 73.587 0.05 . . . . . . 6 U C3' . 15538 1 99 . 1 1 6 6 U C4' C 13 81.922 0.05 . . . . . . 6 U C4' . 15538 1 100 . 1 1 6 6 U C5 C 13 102.040 0.05 . . . . . . 6 U C5 . 15538 1 101 . 1 1 6 6 U C6 C 13 142.289 0.05 . . . . . . 6 U C6 . 15538 1 102 . 1 1 7 7 U H1' H 1 5.549 0.013 . . . . . . 7 U H1' . 15538 1 103 . 1 1 7 7 U H2' H 1 4.160 0.069 . . . . . . 7 U H2' . 15538 1 104 . 1 1 7 7 U H3' H 1 4.503 0.008 . . . . . . 7 U H3' . 15538 1 105 . 1 1 7 7 U H4' H 1 4.164 0.002 . . . . . . 7 U H4' . 15538 1 106 . 1 1 7 7 U H5 H 1 5.592 0.004 . . . . . . 7 U H5 . 15538 1 107 . 1 1 7 7 U H5' H 1 4.088 0.004 . . . . . . 7 U H5' . 15538 1 108 . 1 1 7 7 U H5'' H 1 3.960 0.005 . . . . . . 7 U H5'' . 15538 1 109 . 1 1 7 7 U H6 H 1 7.656 0.007 . . . . . . 7 U H6 . 15538 1 110 . 1 1 7 7 U C1' C 13 90.967 0.05 . . . . . . 7 U C1' . 15538 1 111 . 1 1 7 7 U C2' C 13 75.420 0.05 . . . . . . 7 U C2' . 15538 1 112 . 1 1 7 7 U C3' C 13 76.465 0.05 . . . . . . 7 U C3' . 15538 1 113 . 1 1 7 7 U C4' C 13 84.012 0.05 . . . . . . 7 U C4' . 15538 1 114 . 1 1 7 7 U C5 C 13 102.448 0.05 . . . . . . 7 U C5 . 15538 1 115 . 1 1 7 7 U C5' C 13 66.616 0.014 . . . . . . 7 U C5' . 15538 1 116 . 1 1 7 7 U C6 C 13 141.666 0.05 . . . . . . 7 U C6 . 15538 1 117 . 1 1 8 8 G H1' H 1 5.578 0.007 . . . . . . 8 G H1' . 15538 1 118 . 1 1 8 8 G H2' H 1 4.693 0.002 . . . . . . 8 G H2' . 15538 1 119 . 1 1 8 8 G H3' H 1 4.802 0.003 . . . . . . 8 G H3' . 15538 1 120 . 1 1 8 8 G H4' H 1 4.394 0.002 . . . . . . 8 G H4' . 15538 1 121 . 1 1 8 8 G H5' H 1 4.176 0.007 . . . . . . 8 G H5' . 15538 1 122 . 1 1 8 8 G H5'' H 1 4.098 0.003 . . . . . . 8 G H5'' . 15538 1 123 . 1 1 8 8 G H8 H 1 7.768 0.008 . . . . . . 8 G H8 . 15538 1 124 . 1 1 8 8 G C1' C 13 89.663 0.05 . . . . . . 8 G C1' . 15538 1 125 . 1 1 8 8 G C2' C 13 75.476 0.05 . . . . . . 8 G C2' . 15538 1 126 . 1 1 8 8 G C3' C 13 76.324 0.05 . . . . . . 8 G C3' . 15538 1 127 . 1 1 8 8 G C4' C 13 84.520 0.05 . . . . . . 8 G C4' . 15538 1 128 . 1 1 8 8 G C5' C 13 67.535 0.028 . . . . . . 8 G C5' . 15538 1 129 . 1 1 8 8 G C8 C 13 137.954 0.05 . . . . . . 8 G C8 . 15538 1 130 . 1 1 9 9 A H1' H 1 5.940 0.008 . . . . . . 9 A H1' . 15538 1 131 . 1 1 9 9 A H2 H 1 7.975 0.004 . . . . . . 9 A H2 . 15538 1 132 . 1 1 9 9 A H2' H 1 4.874 0.007 . . . . . . 9 A H2' . 15538 1 133 . 1 1 9 9 A H3' H 1 4.709 0.008 . . . . . . 9 A H3' . 15538 1 134 . 1 1 9 9 A H4' H 1 4.617 0.003 . . . . . . 9 A H4' . 15538 1 135 . 1 1 9 9 A H5' H 1 4.372 0.004 . . . . . . 9 A H5' . 15538 1 136 . 1 1 9 9 A H5'' H 1 4.270 0.006 . . . . . . 9 A H5'' . 15538 1 137 . 1 1 9 9 A H8 H 1 8.117 0.014 . . . . . . 9 A H8 . 15538 1 138 . 1 1 9 9 A H61 H 1 7.828 0.05 . . . . . . 9 A H61 . 15538 1 139 . 1 1 9 9 A H62 H 1 6.640 0.008 . . . . . . 9 A H62 . 15538 1 140 . 1 1 9 9 A C1' C 13 91.147 0.05 . . . . . . 9 A C1' . 15538 1 141 . 1 1 9 9 A C2 C 13 154.811 0.05 . . . . . . 9 A C2 . 15538 1 142 . 1 1 9 9 A C2' C 13 75.589 0.05 . . . . . . 9 A C2' . 15538 1 143 . 1 1 9 9 A C3' C 13 75.363 0.05 . . . . . . 9 A C3' . 15538 1 144 . 1 1 9 9 A C4' C 13 84.040 0.05 . . . . . . 9 A C4' . 15538 1 145 . 1 1 9 9 A C5' C 13 67.502 0.05 . . . . . . 9 A C5' . 15538 1 146 . 1 1 9 9 A C8 C 13 141.318 0.05 . . . . . . 9 A C8 . 15538 1 147 . 1 1 9 9 A N6 N 15 81.948 0.05 . . . . . . 9 A N6 . 15538 1 148 . 1 1 10 10 A H1' H 1 5.513 0.026 . . . . . . 10 A H1' . 15538 1 149 . 1 1 10 10 A H2 H 1 7.203 0.003 . . . . . . 10 A H2 . 15538 1 150 . 1 1 10 10 A H2' H 1 4.682 0.006 . . . . . . 10 A H2' . 15538 1 151 . 1 1 10 10 A H3' H 1 4.622 0.042 . . . . . . 10 A H3' . 15538 1 152 . 1 1 10 10 A H4' H 1 4.450 0.005 . . . . . . 10 A H4' . 15538 1 153 . 1 1 10 10 A H5' H 1 4.378 0.056 . . . . . . 10 A H5' . 15538 1 154 . 1 1 10 10 A H5'' H 1 4.046 0.05 . . . . . . 10 A H5'' . 15538 1 155 . 1 1 10 10 A H8 H 1 8.202 0.008 . . . . . . 10 A H8 . 15538 1 156 . 1 1 10 10 A H61 H 1 7.991 0.05 . . . . . . 10 A H61 . 15538 1 157 . 1 1 10 10 A H62 H 1 6.483 0.05 . . . . . . 10 A H62 . 15538 1 158 . 1 1 10 10 A C1' C 13 91.256 0.05 . . . . . . 10 A C1' . 15538 1 159 . 1 1 10 10 A C2 C 13 152.992 0.05 . . . . . . 10 A C2 . 15538 1 160 . 1 1 10 10 A C2' C 13 75.390 0.05 . . . . . . 10 A C2' . 15538 1 161 . 1 1 10 10 A C3' C 13 72.801 0.05 . . . . . . 10 A C3' . 15538 1 162 . 1 1 10 10 A C4' C 13 83.846 0.05 . . . . . . 10 A C4' . 15538 1 163 . 1 1 10 10 A C5' C 13 66.685 0.05 . . . . . . 10 A C5' . 15538 1 164 . 1 1 10 10 A C8 C 13 140.508 0.05 . . . . . . 10 A C8 . 15538 1 165 . 1 1 10 10 A N1 N 15 222.646 0.05 . . . . . . 10 A N1 . 15538 1 166 . 1 1 11 11 A H1' H 1 5.872 0.006 . . . . . . 11 A H1' . 15538 1 167 . 1 1 11 11 A H2 H 1 7.778 0.003 . . . . . . 11 A H2 . 15538 1 168 . 1 1 11 11 A H2' H 1 4.517 0.004 . . . . . . 11 A H2' . 15538 1 169 . 1 1 11 11 A H3' H 1 4.460 0.001 . . . . . . 11 A H3' . 15538 1 170 . 1 1 11 11 A H4' H 1 4.528 0.05 . . . . . . 11 A H4' . 15538 1 171 . 1 1 11 11 A H5' H 1 4.459 0.008 . . . . . . 11 A H5' . 15538 1 172 . 1 1 11 11 A H8 H 1 7.713 0.008 . . . . . . 11 A H8 . 15538 1 173 . 1 1 11 11 A H61 H 1 8.107 0.044 . . . . . . 11 A H61 . 15538 1 174 . 1 1 11 11 A H62 H 1 6.779 0.05 . . . . . . 11 A H62 . 15538 1 175 . 1 1 11 11 A C1' C 13 92.604 0.05 . . . . . . 11 A C1' . 15538 1 176 . 1 1 11 11 A C2 C 13 153.772 0.05 . . . . . . 11 A C2 . 15538 1 177 . 1 1 11 11 A C2' C 13 75.137 0.05 . . . . . . 11 A C2' . 15538 1 178 . 1 1 11 11 A C3' C 13 73.243 0.05 . . . . . . 11 A C3' . 15538 1 179 . 1 1 11 11 A C4' C 13 82.231 0.05 . . . . . . 11 A C4' . 15538 1 180 . 1 1 11 11 A C5' C 13 66.147 0.05 . . . . . . 11 A C5' . 15538 1 181 . 1 1 11 11 A C8 C 13 139.331 0.05 . . . . . . 11 A C8 . 15538 1 182 . 1 1 11 11 A N1 N 15 222.717 0.05 . . . . . . 11 A N1 . 15538 1 183 . 1 1 11 11 A N6 N 15 82.003 0.05 . . . . . . 11 A N6 . 15538 1 184 . 1 1 12 12 C H1' H 1 5.366 0.002 . . . . . . 12 C H1' . 15538 1 185 . 1 1 12 12 C H2' H 1 4.373 0.006 . . . . . . 12 C H2' . 15538 1 186 . 1 1 12 12 C H3' H 1 4.207 0.001 . . . . . . 12 C H3' . 15538 1 187 . 1 1 12 12 C H4' H 1 4.382 0.006 . . . . . . 12 C H4' . 15538 1 188 . 1 1 12 12 C H5 H 1 5.044 0.008 . . . . . . 12 C H5 . 15538 1 189 . 1 1 12 12 C H5' H 1 4.473 0.005 . . . . . . 12 C H5' . 15538 1 190 . 1 1 12 12 C H5'' H 1 4.042 0.012 . . . . . . 12 C H5'' . 15538 1 191 . 1 1 12 12 C H6 H 1 7.289 0.003 . . . . . . 12 C H6 . 15538 1 192 . 1 1 12 12 C H41 H 1 8.600 0.05 . . . . . . 12 C H41 . 15538 1 193 . 1 1 12 12 C H42 H 1 6.337 0.05 . . . . . . 12 C H42 . 15538 1 194 . 1 1 12 12 C C1' C 13 93.625 0.05 . . . . . . 12 C C1' . 15538 1 195 . 1 1 12 12 C C2' C 13 75.278 0.05 . . . . . . 12 C C2' . 15538 1 196 . 1 1 12 12 C C3' C 13 72.283 0.05 . . . . . . 12 C C3' . 15538 1 197 . 1 1 12 12 C C4' C 13 81.835 0.05 . . . . . . 12 C C4' . 15538 1 198 . 1 1 12 12 C C5 C 13 94.956 0.05 . . . . . . 12 C C5 . 15538 1 199 . 1 1 12 12 C C5' C 13 64.581 0.014 . . . . . . 12 C C5' . 15538 1 200 . 1 1 12 12 C C6 C 13 140.440 0.05 . . . . . . 12 C C6 . 15538 1 201 . 1 1 12 12 C N3 N 15 186.992 0.05 . . . . . . 12 C N3 . 15538 1 202 . 1 1 12 12 C N4 N 15 96.115 0.05 . . . . . . 12 C N4 . 15538 1 203 . 1 1 13 13 U H1' H 1 5.513 0.005 . . . . . . 13 U H1' . 15538 1 204 . 1 1 13 13 U H2' H 1 4.113 0.010 . . . . . . 13 U H2' . 15538 1 205 . 1 1 13 13 U H3 H 1 11.537 0.05 . . . . . . 13 U H3 . 15538 1 206 . 1 1 13 13 U H3' H 1 4.324 0.001 . . . . . . 13 U H3' . 15538 1 207 . 1 1 13 13 U H4' H 1 4.418 0.003 . . . . . . 13 U H4' . 15538 1 208 . 1 1 13 13 U H5 H 1 5.496 0.004 . . . . . . 13 U H5 . 15538 1 209 . 1 1 13 13 U H5' H 1 4.043 0.003 . . . . . . 13 U H5' . 15538 1 210 . 1 1 13 13 U H6 H 1 7.580 0.004 . . . . . . 13 U H6 . 15538 1 211 . 1 1 13 13 U C1' C 13 93.123 0.05 . . . . . . 13 U C1' . 15538 1 212 . 1 1 13 13 U C2' C 13 75.390 0.05 . . . . . . 13 U C2' . 15538 1 213 . 1 1 13 13 U C3' C 13 72.590 0.05 . . . . . . 13 U C3' . 15538 1 214 . 1 1 13 13 U C4' C 13 82.024 0.05 . . . . . . 13 U C4' . 15538 1 215 . 1 1 13 13 U C5 C 13 102.938 0.05 . . . . . . 13 U C5 . 15538 1 216 . 1 1 13 13 U C5' C 13 64.192 0.05 . . . . . . 13 U C5' . 15538 1 217 . 1 1 13 13 U C6 C 13 140.384 0.05 . . . . . . 13 U C6 . 15538 1 218 . 1 1 13 13 U N3 N 15 157.014 0.05 . . . . . . 13 U N3 . 15538 1 219 . 1 1 14 14 G H1 H 1 10.494 0.05 . . . . . . 14 G H1 . 15538 1 220 . 1 1 14 14 G H1' H 1 5.510 0.006 . . . . . . 14 G H1' . 15538 1 221 . 1 1 14 14 G H2' H 1 4.747 0.002 . . . . . . 14 G H2' . 15538 1 222 . 1 1 14 14 G H3' H 1 4.323 0.006 . . . . . . 14 G H3' . 15538 1 223 . 1 1 14 14 G H4' H 1 4.542 0.001 . . . . . . 14 G H4' . 15538 1 224 . 1 1 14 14 G H5' H 1 4.080 0.05 . . . . . . 14 G H5' . 15538 1 225 . 1 1 14 14 G H5'' H 1 4.059 0.008 . . . . . . 14 G H5'' . 15538 1 226 . 1 1 14 14 G H8 H 1 7.975 0.003 . . . . . . 14 G H8 . 15538 1 227 . 1 1 14 14 G H22 H 1 6.131 0.010 . . . . . . 14 G H22 . 15538 1 228 . 1 1 14 14 G C1' C 13 88.384 0.05 . . . . . . 14 G C1' . 15538 1 229 . 1 1 14 14 G C2' C 13 77.545 0.05 . . . . . . 14 G C2' . 15538 1 230 . 1 1 14 14 G C3' C 13 73.798 0.05 . . . . . . 14 G C3' . 15538 1 231 . 1 1 14 14 G C4' C 13 84.686 0.05 . . . . . . 14 G C4' . 15538 1 232 . 1 1 14 14 G C5' C 13 66.570 0.05 . . . . . . 14 G C5' . 15538 1 233 . 1 1 14 14 G C8 C 13 138.204 0.05 . . . . . . 14 G C8 . 15538 1 234 . 1 1 14 14 G N1 N 15 146.366 0.05 . . . . . . 14 G N1 . 15538 1 235 . 1 1 14 14 G N2 N 15 76.850 0.05 . . . . . . 14 G N2 . 15538 1 236 . 1 1 15 15 U H1' H 1 5.703 0.006 . . . . . . 15 U H1' . 15538 1 237 . 1 1 15 15 U H2' H 1 4.320 0.038 . . . . . . 15 U H2' . 15538 1 238 . 1 1 15 15 U H3' H 1 4.327 0.043 . . . . . . 15 U H3' . 15538 1 239 . 1 1 15 15 U H4' H 1 4.033 0.002 . . . . . . 15 U H4' . 15538 1 240 . 1 1 15 15 U H5 H 1 5.754 0.001 . . . . . . 15 U H5 . 15538 1 241 . 1 1 15 15 U H5' H 1 3.941 0.012 . . . . . . 15 U H5' . 15538 1 242 . 1 1 15 15 U H5'' H 1 3.922 0.003 . . . . . . 15 U H5'' . 15538 1 243 . 1 1 15 15 U H6 H 1 7.750 0.016 . . . . . . 15 U H6 . 15538 1 244 . 1 1 15 15 U C1' C 13 89.112 0.05 . . . . . . 15 U C1' . 15538 1 245 . 1 1 15 15 U C2' C 13 75.420 0.05 . . . . . . 15 U C2' . 15538 1 246 . 1 1 15 15 U C3' C 13 77.144 0.05 . . . . . . 15 U C3' . 15538 1 247 . 1 1 15 15 U C4' C 13 84.294 0.05 . . . . . . 15 U C4' . 15538 1 248 . 1 1 15 15 U C5 C 13 103.367 0.05 . . . . . . 15 U C5 . 15538 1 249 . 1 1 15 15 U C5' C 13 67.859 0.015 . . . . . . 15 U C5' . 15538 1 250 . 1 1 15 15 U C6 C 13 143.728 0.05 . . . . . . 15 U C6 . 15538 1 251 . 1 1 16 16 A H1' H 1 5.633 0.011 . . . . . . 16 A H1' . 15538 1 252 . 1 1 16 16 A H2 H 1 7.912 0.002 . . . . . . 16 A H2 . 15538 1 253 . 1 1 16 16 A H2' H 1 4.437 0.022 . . . . . . 16 A H2' . 15538 1 254 . 1 1 16 16 A H3' H 1 4.655 0.002 . . . . . . 16 A H3' . 15538 1 255 . 1 1 16 16 A H4' H 1 4.247 0.006 . . . . . . 16 A H4' . 15538 1 256 . 1 1 16 16 A H5' H 1 3.823 0.003 . . . . . . 16 A H5' . 15538 1 257 . 1 1 16 16 A H5'' H 1 3.610 0.005 . . . . . . 16 A H5'' . 15538 1 258 . 1 1 16 16 A H8 H 1 7.949 0.005 . . . . . . 16 A H8 . 15538 1 259 . 1 1 16 16 A C1' C 13 90.315 0.05 . . . . . . 16 A C1' . 15538 1 260 . 1 1 16 16 A C2 C 13 154.859 0.05 . . . . . . 16 A C2 . 15538 1 261 . 1 1 16 16 A C2' C 13 75.677 0.05 . . . . . . 16 A C2' . 15538 1 262 . 1 1 16 16 A C3' C 13 77.907 0.05 . . . . . . 16 A C3' . 15538 1 263 . 1 1 16 16 A C4' C 13 84.294 0.05 . . . . . . 16 A C4' . 15538 1 264 . 1 1 16 16 A C5' C 13 67.478 0.028 . . . . . . 16 A C5' . 15538 1 265 . 1 1 16 16 A C8 C 13 141.374 0.05 . . . . . . 16 A C8 . 15538 1 266 . 1 1 17 17 A H1' H 1 6.138 0.003 . . . . . . 17 A H1' . 15538 1 267 . 1 1 17 17 A H2 H 1 8.046 0.003 . . . . . . 17 A H2 . 15538 1 268 . 1 1 17 17 A H2' H 1 4.850 0.006 . . . . . . 17 A H2' . 15538 1 269 . 1 1 17 17 A H3' H 1 5.424 0.026 . . . . . . 17 A H3' . 15538 1 270 . 1 1 17 17 A H4' H 1 4.604 0.002 . . . . . . 17 A H4' . 15538 1 271 . 1 1 17 17 A H5' H 1 4.563 0.007 . . . . . . 17 A H5' . 15538 1 272 . 1 1 17 17 A H5'' H 1 4.336 0.003 . . . . . . 17 A H5'' . 15538 1 273 . 1 1 17 17 A H8 H 1 8.277 0.002 . . . . . . 17 A H8 . 15538 1 274 . 1 1 17 17 A C1' C 13 91.258 0.05 . . . . . . 17 A C1' . 15538 1 275 . 1 1 17 17 A C2 C 13 154.792 0.05 . . . . . . 17 A C2 . 15538 1 276 . 1 1 17 17 A C2' C 13 76.663 0.05 . . . . . . 17 A C2' . 15538 1 277 . 1 1 17 17 A C3' C 13 76.268 0.05 . . . . . . 17 A C3' . 15538 1 278 . 1 1 17 17 A C4' C 13 83.983 0.05 . . . . . . 17 A C4' . 15538 1 279 . 1 1 17 17 A C5' C 13 68.185 0.028 . . . . . . 17 A C5' . 15538 1 280 . 1 1 17 17 A C8 C 13 142.906 0.05 . . . . . . 17 A C8 . 15538 1 281 . 1 1 18 18 G H1 H 1 10.686 0.056 . . . . . . 18 G H1 . 15538 1 282 . 1 1 18 18 G H1' H 1 4.599 0.007 . . . . . . 18 G H1' . 15538 1 283 . 1 1 18 18 G H2' H 1 4.575 0.020 . . . . . . 18 G H2' . 15538 1 284 . 1 1 18 18 G H3' H 1 4.475 0.05 . . . . . . 18 G H3' . 15538 1 285 . 1 1 18 18 G H4' H 1 4.380 0.05 . . . . . . 18 G H4' . 15538 1 286 . 1 1 18 18 G H5' H 1 4.338 0.05 . . . . . . 18 G H5' . 15538 1 287 . 1 1 18 18 G H8 H 1 7.752 0.046 . . . . . . 18 G H8 . 15538 1 288 . 1 1 18 18 G H21 H 1 6.060 0.05 . . . . . . 18 G H21 . 15538 1 289 . 1 1 18 18 G H22 H 1 6.080 0.05 . . . . . . 18 G H22 . 15538 1 290 . 1 1 18 18 G C1' C 13 91.884 0.05 . . . . . . 18 G C1' . 15538 1 291 . 1 1 18 18 G C2' C 13 75.256 0.05 . . . . . . 18 G C2' . 15538 1 292 . 1 1 18 18 G C3' C 13 72.571 0.05 . . . . . . 18 G C3' . 15538 1 293 . 1 1 18 18 G C4' C 13 84.325 0.05 . . . . . . 18 G C4' . 15538 1 294 . 1 1 18 18 G C5' C 13 69.024 0.05 . . . . . . 18 G C5' . 15538 1 295 . 1 1 18 18 G C8 C 13 139.584 0.05 . . . . . . 18 G C8 . 15538 1 296 . 1 1 18 18 G N1 N 15 144.094 0.05 . . . . . . 18 G N1 . 15538 1 297 . 1 1 19 19 G H1 H 1 13.206 0.057 . . . . . . 19 G H1 . 15538 1 298 . 1 1 19 19 G H1' H 1 5.659 0.011 . . . . . . 19 G H1' . 15538 1 299 . 1 1 19 19 G H2' H 1 4.471 0.007 . . . . . . 19 G H2' . 15538 1 300 . 1 1 19 19 G H3' H 1 4.237 0.004 . . . . . . 19 G H3' . 15538 1 301 . 1 1 19 19 G H4' H 1 4.414 0.014 . . . . . . 19 G H4' . 15538 1 302 . 1 1 19 19 G H5' H 1 4.409 0.004 . . . . . . 19 G H5' . 15538 1 303 . 1 1 19 19 G H5'' H 1 4.053 0.001 . . . . . . 19 G H5'' . 15538 1 304 . 1 1 19 19 G H8 H 1 7.189 0.012 . . . . . . 19 G H8 . 15538 1 305 . 1 1 19 19 G H21 H 1 7.040 0.05 . . . . . . 19 G H21 . 15538 1 306 . 1 1 19 19 G H22 H 1 6.539 0.034 . . . . . . 19 G H22 . 15538 1 307 . 1 1 19 19 G C1' C 13 92.321 0.05 . . . . . . 19 G C1' . 15538 1 308 . 1 1 19 19 G C2' C 13 75.109 0.05 . . . . . . 19 G C2' . 15538 1 309 . 1 1 19 19 G C3' C 13 75.731 0.05 . . . . . . 19 G C3' . 15538 1 310 . 1 1 19 19 G C4' C 13 82.203 0.05 . . . . . . 19 G C4' . 15538 1 311 . 1 1 19 19 G C5' C 13 65.415 0.057 . . . . . . 19 G C5' . 15538 1 312 . 1 1 19 19 G C8 C 13 136.405 0.05 . . . . . . 19 G C8 . 15538 1 313 . 1 1 19 19 G N1 N 15 149.084 0.05 . . . . . . 19 G N1 . 15538 1 314 . 1 1 19 19 G N2 N 15 77.460 0.132 . . . . . . 19 G N2 . 15538 1 315 . 1 1 20 20 U H1' H 1 5.582 0.008 . . . . . . 20 U H1' . 15538 1 316 . 1 1 20 20 U H2' H 1 4.454 0.006 . . . . . . 20 U H2' . 15538 1 317 . 1 1 20 20 U H3 H 1 14.086 0.004 . . . . . . 20 U H3 . 15538 1 318 . 1 1 20 20 U H3' H 1 4.455 0.05 . . . . . . 20 U H3' . 15538 1 319 . 1 1 20 20 U H4' H 1 4.415 0.002 . . . . . . 20 U H4' . 15538 1 320 . 1 1 20 20 U H5 H 1 5.063 0.001 . . . . . . 20 U H5 . 15538 1 321 . 1 1 20 20 U H5' H 1 4.537 0.003 . . . . . . 20 U H5' . 15538 1 322 . 1 1 20 20 U H5'' H 1 4.073 0.001 . . . . . . 20 U H5'' . 15538 1 323 . 1 1 20 20 U H6 H 1 7.676 0.004 . . . . . . 20 U H6 . 15538 1 324 . 1 1 20 20 U C1' C 13 93.575 0.05 . . . . . . 20 U C1' . 15538 1 325 . 1 1 20 20 U C2' C 13 75.448 0.05 . . . . . . 20 U C2' . 15538 1 326 . 1 1 20 20 U C3' C 13 72.056 0.05 . . . . . . 20 U C3' . 15538 1 327 . 1 1 20 20 U C4' C 13 82.035 0.05 . . . . . . 20 U C4' . 15538 1 328 . 1 1 20 20 U C5 C 13 100.468 0.05 . . . . . . 20 U C5 . 15538 1 329 . 1 1 20 20 U C5' C 13 64.242 0.043 . . . . . . 20 U C5' . 15538 1 330 . 1 1 20 20 U C6 C 13 141.265 0.05 . . . . . . 20 U C6 . 15538 1 331 . 1 1 20 20 U N3 N 15 161.606 0.05 . . . . . . 20 U N3 . 15538 1 332 . 1 1 21 21 U H1' H 1 5.654 0.008 . . . . . . 21 U H1' . 15538 1 333 . 1 1 21 21 U H2' H 1 4.331 0.003 . . . . . . 21 U H2' . 15538 1 334 . 1 1 21 21 U H3 H 1 14.045 0.005 . . . . . . 21 U H3 . 15538 1 335 . 1 1 21 21 U H3' H 1 4.393 0.013 . . . . . . 21 U H3' . 15538 1 336 . 1 1 21 21 U H4' H 1 4.418 0.001 . . . . . . 21 U H4' . 15538 1 337 . 1 1 21 21 U H5 H 1 5.435 0.05 . . . . . . 21 U H5 . 15538 1 338 . 1 1 21 21 U H5' H 1 4.458 0.05 . . . . . . 21 U H5' . 15538 1 339 . 1 1 21 21 U H5'' H 1 4.109 0.05 . . . . . . 21 U H5'' . 15538 1 340 . 1 1 21 21 U H6 H 1 7.693 0.003 . . . . . . 21 U H6 . 15538 1 341 . 1 1 21 21 U C1' C 13 93.249 0.05 . . . . . . 21 U C1' . 15538 1 342 . 1 1 21 21 U C2' C 13 75.957 0.05 . . . . . . 21 U C2' . 15538 1 343 . 1 1 21 21 U C3' C 13 72.565 0.05 . . . . . . 21 U C3' . 15538 1 344 . 1 1 21 21 U C4' C 13 82.203 0.170 . . . . . . 21 U C4' . 15538 1 345 . 1 1 21 21 U C5 C 13 101.734 0.05 . . . . . . 21 U C5 . 15538 1 346 . 1 1 21 21 U C5' C 13 65.160 0.056 . . . . . . 21 U C5' . 15538 1 347 . 1 1 21 21 U C6 C 13 141.757 0.05 . . . . . . 21 U C6 . 15538 1 348 . 1 1 21 21 U N3 N 15 162.004 0.05 . . . . . . 21 U N3 . 15538 1 349 . 1 1 22 22 G H1 H 1 10.372 0.003 . . . . . . 22 G H1 . 15538 1 350 . 1 1 22 22 G H1' H 1 5.477 0.005 . . . . . . 22 G H1' . 15538 1 351 . 1 1 22 22 G H2' H 1 4.539 0.011 . . . . . . 22 G H2' . 15538 1 352 . 1 1 22 22 G H3' H 1 4.624 0.002 . . . . . . 22 G H3' . 15538 1 353 . 1 1 22 22 G H4' H 1 4.479 0.004 . . . . . . 22 G H4' . 15538 1 354 . 1 1 22 22 G H5' H 1 4.301 0.003 . . . . . . 22 G H5' . 15538 1 355 . 1 1 22 22 G H5'' H 1 4.109 0.002 . . . . . . 22 G H5'' . 15538 1 356 . 1 1 22 22 G H8 H 1 7.802 0.010 . . . . . . 22 G H8 . 15538 1 357 . 1 1 22 22 G H21 H 1 6.996 0.05 . . . . . . 22 G H21 . 15538 1 358 . 1 1 22 22 G H22 H 1 6.881 0.011 . . . . . . 22 G H22 . 15538 1 359 . 1 1 22 22 G C1' C 13 89.789 0.05 . . . . . . 22 G C1' . 15538 1 360 . 1 1 22 22 G C2' C 13 75.305 0.05 . . . . . . 22 G C2' . 15538 1 361 . 1 1 22 22 G C3' C 13 75.751 0.05 . . . . . . 22 G C3' . 15538 1 362 . 1 1 22 22 G C4' C 13 84.040 0.05 . . . . . . 22 G C4' . 15538 1 363 . 1 1 22 22 G C5' C 13 66.442 0.081 . . . . . . 22 G C5' . 15538 1 364 . 1 1 22 22 G C8 C 13 137.841 0.05 . . . . . . 22 G C8 . 15538 1 365 . 1 1 22 22 G N1 N 15 146.099 0.05 . . . . . . 22 G N1 . 15538 1 366 . 1 1 22 22 G N2 N 15 77.697 0.05 . . . . . . 22 G N2 . 15538 1 367 . 1 1 23 23 G H1' H 1 5.295 0.009 . . . . . . 23 G H1' . 15538 1 368 . 1 1 23 23 G H2' H 1 4.509 0.004 . . . . . . 23 G H2' . 15538 1 369 . 1 1 23 23 G H3' H 1 4.632 0.002 . . . . . . 23 G H3' . 15538 1 370 . 1 1 23 23 G H4' H 1 4.051 0.05 . . . . . . 23 G H4' . 15538 1 371 . 1 1 23 23 G H5' H 1 4.046 0.009 . . . . . . 23 G H5' . 15538 1 372 . 1 1 23 23 G H5'' H 1 4.027 0.005 . . . . . . 23 G H5'' . 15538 1 373 . 1 1 23 23 G H8 H 1 7.633 0.004 . . . . . . 23 G H8 . 15538 1 374 . 1 1 23 23 G H22 H 1 6.765 0.05 . . . . . . 23 G H22 . 15538 1 375 . 1 1 23 23 G C1' C 13 89.864 0.05 . . . . . . 23 G C1' . 15538 1 376 . 1 1 23 23 G C2' C 13 75.335 0.05 . . . . . . 23 G C2' . 15538 1 377 . 1 1 23 23 G C3' C 13 75.335 0.05 . . . . . . 23 G C3' . 15538 1 378 . 1 1 23 23 G C4' C 13 83.814 0.05 . . . . . . 23 G C4' . 15538 1 379 . 1 1 23 23 G C5' C 13 66.531 0.014 . . . . . . 23 G C5' . 15538 1 380 . 1 1 23 23 G C8 C 13 138.730 0.05 . . . . . . 23 G C8 . 15538 1 381 . 1 1 24 24 C H1' H 1 5.718 0.018 . . . . . . 24 C H1' . 15538 1 382 . 1 1 24 24 C H2' H 1 4.461 0.013 . . . . . . 24 C H2' . 15538 1 383 . 1 1 24 24 C H3' H 1 4.392 0.05 . . . . . . 24 C H3' . 15538 1 384 . 1 1 24 24 C H4' H 1 4.460 0.004 . . . . . . 24 C H4' . 15538 1 385 . 1 1 24 24 C H5 H 1 5.267 0.05 . . . . . . 24 C H5 . 15538 1 386 . 1 1 24 24 C H5' H 1 4.386 0.001 . . . . . . 24 C H5' . 15538 1 387 . 1 1 24 24 C H5'' H 1 4.209 0.05 . . . . . . 24 C H5'' . 15538 1 388 . 1 1 24 24 C H6 H 1 7.618 0.005 . . . . . . 24 C H6 . 15538 1 389 . 1 1 24 24 C C1' C 13 92.973 0.05 . . . . . . 24 C C1' . 15538 1 390 . 1 1 24 24 C C2' C 13 76.070 0.05 . . . . . . 24 C C2' . 15538 1 391 . 1 1 24 24 C C3' C 13 74.487 0.05 . . . . . . 24 C C3' . 15538 1 392 . 1 1 24 24 C C4' C 13 82.881 0.05 . . . . . . 24 C C4' . 15538 1 393 . 1 1 24 24 C C5 C 13 95.385 0.05 . . . . . . 24 C C5 . 15538 1 394 . 1 1 24 24 C C5' C 13 66.870 0.014 . . . . . . 24 C C5' . 15538 1 395 . 1 1 24 24 C C6 C 13 141.537 0.05 . . . . . . 24 C C6 . 15538 1 396 . 1 1 25 25 G H1 H 1 13.003 0.051 . . . . . . 25 G H1 . 15538 1 397 . 1 1 25 25 G H1' H 1 5.549 0.012 . . . . . . 25 G H1' . 15538 1 398 . 1 1 25 25 G H2' H 1 4.651 0.013 . . . . . . 25 G H2' . 15538 1 399 . 1 1 25 25 G H3' H 1 4.444 0.006 . . . . . . 25 G H3' . 15538 1 400 . 1 1 25 25 G H4' H 1 4.511 0.002 . . . . . . 25 G H4' . 15538 1 401 . 1 1 25 25 G H5' H 1 4.316 0.004 . . . . . . 25 G H5' . 15538 1 402 . 1 1 25 25 G H5'' H 1 4.191 0.05 . . . . . . 25 G H5'' . 15538 1 403 . 1 1 25 25 G H8 H 1 7.781 0.014 . . . . . . 25 G H8 . 15538 1 404 . 1 1 25 25 G H21 H 1 7.721 0.05 . . . . . . 25 G H21 . 15538 1 405 . 1 1 25 25 G H22 H 1 6.511 0.012 . . . . . . 25 G H22 . 15538 1 406 . 1 1 25 25 G C1' C 13 92.847 0.05 . . . . . . 25 G C1' . 15538 1 407 . 1 1 25 25 G C2' C 13 75.024 0.05 . . . . . . 25 G C2' . 15538 1 408 . 1 1 25 25 G C3' C 13 74.261 0.05 . . . . . . 25 G C3' . 15538 1 409 . 1 1 25 25 G C4' C 13 82.881 0.05 . . . . . . 25 G C4' . 15538 1 410 . 1 1 25 25 G C5' C 13 67.153 0.014 . . . . . . 25 G C5' . 15538 1 411 . 1 1 25 25 G C8 C 13 139.380 0.05 . . . . . . 25 G C8 . 15538 1 412 . 1 1 25 25 G N1 N 15 149.574 0.05 . . . . . . 25 G N1 . 15538 1 413 . 1 1 25 25 G N2 N 15 70.806 0.05 . . . . . . 25 G N2 . 15538 1 414 . 1 1 26 26 U H1' H 1 5.607 0.010 . . . . . . 26 U H1' . 15538 1 415 . 1 1 26 26 U H2' H 1 4.662 0.019 . . . . . . 26 U H2' . 15538 1 416 . 1 1 26 26 U H3 H 1 13.499 0.064 . . . . . . 26 U H3 . 15538 1 417 . 1 1 26 26 U H3' H 1 4.636 0.006 . . . . . . 26 U H3' . 15538 1 418 . 1 1 26 26 U H4' H 1 4.485 0.002 . . . . . . 26 U H4' . 15538 1 419 . 1 1 26 26 U H5 H 1 5.238 0.001 . . . . . . 26 U H5 . 15538 1 420 . 1 1 26 26 U H5' H 1 4.564 0.001 . . . . . . 26 U H5' . 15538 1 421 . 1 1 26 26 U H5'' H 1 4.162 0.001 . . . . . . 26 U H5'' . 15538 1 422 . 1 1 26 26 U H6 H 1 7.840 0.008 . . . . . . 26 U H6 . 15538 1 423 . 1 1 26 26 U C1' C 13 93.499 0.05 . . . . . . 26 U C1' . 15538 1 424 . 1 1 26 26 U C2' C 13 75.165 0.05 . . . . . . 26 U C2' . 15538 1 425 . 1 1 26 26 U C3' C 13 72.593 0.05 . . . . . . 26 U C3' . 15538 1 426 . 1 1 26 26 U C4' C 13 82.288 0.05 . . . . . . 26 U C4' . 15538 1 427 . 1 1 26 26 U C5 C 13 100.529 0.05 . . . . . . 26 U C5 . 15538 1 428 . 1 1 26 26 U C5' C 13 64.624 0.056 . . . . . . 26 U C5' . 15538 1 429 . 1 1 26 26 U C6 C 13 142.037 0.05 . . . . . . 26 U C6 . 15538 1 430 . 1 1 26 26 U N3 N 15 161.826 0.05 . . . . . . 26 U N3 . 15538 1 431 . 1 1 27 27 A H1' H 1 6.051 0.003 . . . . . . 27 A H1' . 15538 1 432 . 1 1 27 27 A H2 H 1 7.131 0.003 . . . . . . 27 A H2 . 15538 1 433 . 1 1 27 27 A H2' H 1 4.502 0.008 . . . . . . 27 A H2' . 15538 1 434 . 1 1 27 27 A H3' H 1 4.683 0.012 . . . . . . 27 A H3' . 15538 1 435 . 1 1 27 27 A H4' H 1 4.563 0.005 . . . . . . 27 A H4' . 15538 1 436 . 1 1 27 27 A H5' H 1 4.575 0.008 . . . . . . 27 A H5' . 15538 1 437 . 1 1 27 27 A H5'' H 1 4.205 0.002 . . . . . . 27 A H5'' . 15538 1 438 . 1 1 27 27 A H8 H 1 8.220 0.003 . . . . . . 27 A H8 . 15538 1 439 . 1 1 27 27 A H61 H 1 7.944 0.05 . . . . . . 27 A H61 . 15538 1 440 . 1 1 27 27 A H62 H 1 6.293 0.05 . . . . . . 27 A H62 . 15538 1 441 . 1 1 27 27 A C1' C 13 92.844 0.05 . . . . . . 27 A C1' . 15538 1 442 . 1 1 27 27 A C2 C 13 153.180 0.05 . . . . . . 27 A C2 . 15538 1 443 . 1 1 27 27 A C2' C 13 75.759 0.05 . . . . . . 27 A C2' . 15538 1 444 . 1 1 27 27 A C3' C 13 72.876 0.05 . . . . . . 27 A C3' . 15538 1 445 . 1 1 27 27 A C4' C 13 82.175 0.05 . . . . . . 27 A C4' . 15538 1 446 . 1 1 27 27 A C5' C 13 65.400 0.015 . . . . . . 27 A C5' . 15538 1 447 . 1 1 27 27 A C8 C 13 139.905 0.05 . . . . . . 27 A C8 . 15538 1 448 . 1 1 27 27 A N1 N 15 222.859 0.05 . . . . . . 27 A N1 . 15538 1 449 . 1 1 27 27 A N6 N 15 82.943 0.05 . . . . . . 27 A N6 . 15538 1 450 . 1 1 28 28 U H1' H 1 5.505 0.011 . . . . . . 28 U H1' . 15538 1 451 . 1 1 28 28 U H2' H 1 4.154 0.006 . . . . . . 28 U H2' . 15538 1 452 . 1 1 28 28 U H3 H 1 14.102 0.064 . . . . . . 28 U H3 . 15538 1 453 . 1 1 28 28 U H3' H 1 4.068 0.05 . . . . . . 28 U H3' . 15538 1 454 . 1 1 28 28 U H4' H 1 4.244 0.004 . . . . . . 28 U H4' . 15538 1 455 . 1 1 28 28 U H5 H 1 5.071 0.001 . . . . . . 28 U H5 . 15538 1 456 . 1 1 28 28 U H5' H 1 4.280 0.05 . . . . . . 28 U H5' . 15538 1 457 . 1 1 28 28 U H6 H 1 7.674 0.007 . . . . . . 28 U H6 . 15538 1 458 . 1 1 28 28 U C1' C 13 93.073 0.05 . . . . . . 28 U C1' . 15538 1 459 . 1 1 28 28 U C2' C 13 75.728 0.05 . . . . . . 28 U C2' . 15538 1 460 . 1 1 28 28 U C3' C 13 72.596 0.05 . . . . . . 28 U C3' . 15538 1 461 . 1 1 28 28 U C4' C 13 81.950 0.05 . . . . . . 28 U C4' . 15538 1 462 . 1 1 28 28 U C5 C 13 100.468 0.05 . . . . . . 28 U C5 . 15538 1 463 . 1 1 28 28 U C5' C 13 65.348 0.05 . . . . . . 28 U C5' . 15538 1 464 . 1 1 28 28 U C6 C 13 141.500 0.05 . . . . . . 28 U C6 . 15538 1 465 . 1 1 28 28 U N3 N 15 162.093 0.05 . . . . . . 28 U N3 . 15538 1 466 . 1 1 29 29 C H1' H 1 5.876 0.004 . . . . . . 29 C H1' . 15538 1 467 . 1 1 29 29 C H2' H 1 3.999 0.007 . . . . . . 29 C H2' . 15538 1 468 . 1 1 29 29 C H3' H 1 4.208 0.001 . . . . . . 29 C H3' . 15538 1 469 . 1 1 29 29 C H4' H 1 4.169 0.002 . . . . . . 29 C H4' . 15538 1 470 . 1 1 29 29 C H5 H 1 5.634 0.011 . . . . . . 29 C H5 . 15538 1 471 . 1 1 29 29 C H5' H 1 4.447 0.05 . . . . . . 29 C H5' . 15538 1 472 . 1 1 29 29 C H5'' H 1 4.027 0.001 . . . . . . 29 C H5'' . 15538 1 473 . 1 1 29 29 C H6 H 1 7.715 0.004 . . . . . . 29 C H6 . 15538 1 474 . 1 1 29 29 C C1' C 13 92.217 0.05 . . . . . . 29 C C1' . 15538 1 475 . 1 1 29 29 C C2' C 13 77.313 0.05 . . . . . . 29 C C2' . 15538 1 476 . 1 1 29 29 C C3' C 13 70.191 0.05 . . . . . . 29 C C3' . 15538 1 477 . 1 1 29 29 C C4' C 13 83.503 0.05 . . . . . . 29 C C4' . 15538 1 478 . 1 1 29 29 C C5 C 13 95.793 0.05 . . . . . . 29 C C5 . 15538 1 479 . 1 1 29 29 C C6 C 13 142.300 0.05 . . . . . . 29 C C6 . 15538 1 480 . 1 1 29 29 C N3 N 15 187.134 0.05 . . . . . . 29 C N3 . 15538 1 stop_ save_