data_30224 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30224 _Entry.Title ; Structure Effects of the Four-Adenine Loop of the Coliphage GA Replicase RNA Operator ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-03 _Entry.Accession_date 2017-01-03 _Entry.Last_release_date 2017-02-02 _Entry.Original_release_date 2017-02-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Chang A. T. . . 30224 2 M. Tran M. . . . 30224 3 E. DeJong E. . . . 30224 4 E. Nikonowicz E. P. . . 30224 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '(A-A)-U motif' . 30224 'RNA hairpin' . 30224 phage . 30224 tetraloop . 30224 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30224 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 158 30224 '15N chemical shifts' 49 30224 '1H chemical shifts' 196 30224 '31P chemical shifts' 21 30224 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-11-30 2017-01-03 update BMRB 'update entry citation' 30224 1 . . 2017-05-25 2017-01-03 original author 'original release' 30224 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5UF3 'BMRB Entry Tracking System' 30224 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30224 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28488852 _Citation.Full_citation . _Citation.Title ; Structure and Dynamics of the Tetra-A Loop and (A-A)-U Sequence Motif within the Coliphage GA Replicase RNA Operator ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 56 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2690 _Citation.Page_last 2700 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Chang A. T. . . 30224 1 2 M. Tran M. . . . 30224 1 3 E. Nikonowicz E. P. . . 30224 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30224 _Assembly.ID 1 _Assembly.Name 'phage GA operator RNA hairpin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30224 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30224 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'phage GA operator RNA hairpin' _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 ; GGACAUAAGGAAAACCUAUG UCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7394.496 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 G . 30224 1 2 2 G . 30224 1 3 3 A . 30224 1 4 4 C . 30224 1 5 5 A . 30224 1 6 6 U . 30224 1 7 7 A . 30224 1 8 8 A . 30224 1 9 9 G . 30224 1 10 10 G . 30224 1 11 11 A . 30224 1 12 12 A . 30224 1 13 13 A . 30224 1 14 14 A . 30224 1 15 15 C . 30224 1 16 16 C . 30224 1 17 17 U . 30224 1 18 18 A . 30224 1 19 19 U . 30224 1 20 20 G . 30224 1 21 21 U . 30224 1 22 22 C . 30224 1 23 23 C . 30224 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 30224 1 . G 2 2 30224 1 . A 3 3 30224 1 . C 4 4 30224 1 . A 5 5 30224 1 . U 6 6 30224 1 . A 7 7 30224 1 . A 8 8 30224 1 . G 9 9 30224 1 . G 10 10 30224 1 . A 11 11 30224 1 . A 12 12 30224 1 . A 13 13 30224 1 . A 14 14 30224 1 . C 15 15 30224 1 . C 16 16 30224 1 . U 17 17 30224 1 . A 18 18 30224 1 . U 19 19 30224 1 . G 20 20 30224 1 . U 21 21 30224 1 . C 22 22 30224 1 . C 23 23 30224 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 30224 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 12018 organism . 'Enterobacteria phage GA' 'Enterobacteria phage GA' . . Viruses . Levivirus 'Escherichia virus BZ13' . . . . . . . . . . . . . 30224 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 30224 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30224 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30224 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.3 mM [U-13C; U-15N] phage GA operator RNA hairpin, 10 mM potassium chloride, 10 mM potassium phosphate, 15 mg/mL Pf1 phage, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Pf1 phage' 'natural abundance' . . . . . . 15 . . mg/mL . . . . 30224 4 2 'phage GA operator RNA hairpin' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 0.3 . . mM 0.01 . . . 30224 4 3 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30224 4 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30224 4 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 30224 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 30224 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.2 mM 2H, 40%-85% phage GA operator RNA hairpin, 10 mM potassium chloride, 10 mM potassium phosphate, 0.02 mM EDTA, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EDTA 'natural abundance' . . . . . . 0.02 . . mM . . . . 30224 5 2 'phage GA operator RNA hairpin' '2H, 40%-85%' 1 $assembly 1 $entity_1 . . 1.2 . . mM . . . . 30224 5 3 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30224 5 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30224 5 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 30224 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 30224 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.1 mM 13C, 4%-20% phage GA operator RNA hairpin, 10 mM potassium chloride, 10 mM potassium phosphate, 0.02 mM na EDTA, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EDTA 'natural abundance' . . . . . . 0.02 . . mM . . . . 30224 6 2 'phage GA operator RNA hairpin' '13C, 4%-20%' 1 $assembly 1 $entity_1 . . 1.1 . . mM . . . . 30224 6 3 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30224 6 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30224 6 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 30224 6 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30224 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-13C; U-15N] phage GA operator RNA hairpin, 10 mM potassium phosphate, 10 mM potassium chloride, 0.02 mM EDTA, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EDTA 'natural abundance' . . . . . . 0.02 . . mM . . . . 30224 1 2 'phage GA operator RNA hairpin' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 1 . . mM 0.1 . . . 30224 1 3 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30224 1 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30224 1 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 30224 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30224 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.5 mM phage GA operator RNA hairpin, 10 mM potassium phosphate, 10 mM potassium chloride, 0.02 mM EDTA, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 EDTA 'natural abundance' . . . . . . 0.02 . . mM . . . . 30224 2 2 'phage GA operator RNA hairpin' 'natural abundance' 1 $assembly 1 $entity_1 . . 1.5 . . mM 0.1 . . . 30224 2 3 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30224 2 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30224 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 30224 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30224 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM [U-13C; U-15N] phage GA operator RNA hairpin, 10 mM potassium chloride, 10 mM potassium phosphate, 0.02 mM EDTA, 90% H2O/10% D2O ; _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 EDTA 'natural abundance' . . . . . . 0.02 . . mM . . . . 30224 3 2 'phage GA operator RNA hairpin' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 1 . . mM 0.1 . . . 30224 3 3 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 30224 3 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30224 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30224 3 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30224 3 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 30224 _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' 20 . mM 30224 1 pH 6.8 . pH 30224 1 pressure 1 . atm 30224 1 temperature 298 . K 30224 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30224 _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 'ionic strength' 20 . mM 30224 2 pH 6.8 . pH 30224 2 pressure 1 . atm 30224 2 temperature 285 . K 30224 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30224 _Software.ID 1 _Software.Type . _Software.Name Felix _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 30224 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30224 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30224 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.43 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30224 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30224 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30224 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30224 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 30224 _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 NMR_spectrometer_1 Varian INOVA . 600 . . . 30224 1 2 NMR_spectrometer_2 Varian INOVA . 500 . . . 30224 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 30224 _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_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30224 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30224 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30224 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30224 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30224 1 6 '2D 1H-31P HetCor' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30224 1 7 '2D 1H-13C CTEP' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30224 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30224 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30224 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30224 1 11 '2D 1H-13C H(N)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30224 1 12 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30224 1 13 '2D 1H-13C H(CN)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30224 1 14 '2D 1H-13C C(C)H-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30224 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30224 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30224 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 30224 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30224 1 P 31 TMP phosphorus . . . . ppm 0.000 external direct 1.0 . . . . . 30224 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30224 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.08 _Assigned_chem_shift_list.Chem_shift_15N_err 0.06 _Assigned_chem_shift_list.Chem_shift_31P_err 0.03 _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' . . . 30224 1 2 '3D 1H-13C NOESY' . . . 30224 1 3 '2D 1H-13C HSQC' . . . 30224 1 4 '3D HCCH-TOCSY' . . . 30224 1 5 '2D 1H-15N HSQC' . . . 30224 1 6 '2D 1H-31P HetCor' . . . 30224 1 7 '2D 1H-13C CTEP' . . . 30224 1 8 '2D 1H-13C HSQC' . . . 30224 1 9 '2D 1H-13C HSQC' . . . 30224 1 10 '3D 1H-15N NOESY' . . . 30224 1 11 '2D 1H-13C H(N)CO' . . . 30224 1 12 '2D 1H-15N HSQC' . . . 30224 1 13 '2D 1H-13C H(CN)CO' . . . 30224 1 14 '2D 1H-13C C(C)H-COSY' . . . 30224 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1 H 1 12.63 0.015 . . . . . . A 1 G H1 . 30224 1 2 . 1 1 1 1 G H1' H 1 5.77 0.015 . . . . . . A 1 G H1' . 30224 1 3 . 1 1 1 1 G H2' H 1 4.85 0.015 . . . . . . A 1 G H2' . 30224 1 4 . 1 1 1 1 G H3' H 1 4.68 0.015 . . . . . . A 1 G H3' . 30224 1 5 . 1 1 1 1 G H4' H 1 4.50 0.015 . . . . . . A 1 G H4' . 30224 1 6 . 1 1 1 1 G H8 H 1 8.16 0.015 . . . . . . A 1 G H8 . 30224 1 7 . 1 1 1 1 G C8 C 13 138.91 0.04 . . . . . . A 1 G C8 . 30224 1 8 . 1 1 1 1 G N1 N 15 146.11 0.03 . . . . . . A 1 G N1 . 30224 1 9 . 1 1 1 1 G N9 N 15 166.32 0.03 . . . . . . A 1 G N9 . 30224 1 10 . 1 1 1 1 G P P 31 -3.46 0.015 . . . . . . A 1 G P . 30224 1 11 . 1 1 2 2 G H1 H 1 12.43 0.015 . . . . . . A 2 G H1 . 30224 1 12 . 1 1 2 2 G H1' H 1 5.77 0.015 . . . . . . A 2 G H1' . 30224 1 13 . 1 1 2 2 G H2' H 1 4.65 0.015 . . . . . . A 2 G H2' . 30224 1 14 . 1 1 2 2 G H3' H 1 4.48 0.015 . . . . . . A 2 G H3' . 30224 1 15 . 1 1 2 2 G H4' H 1 4.54 0.015 . . . . . . A 2 G H4' . 30224 1 16 . 1 1 2 2 G H5' H 1 4.41 0.015 . . . . . . A 2 G H5' . 30224 1 17 . 1 1 2 2 G H5'' H 1 4.24 0.015 . . . . . . A 2 G H5'' . 30224 1 18 . 1 1 2 2 G H8 H 1 7.59 0.015 . . . . . . A 2 G H8 . 30224 1 19 . 1 1 2 2 G C1' C 13 92.79 0.015 . . . . . . A 2 G C1' . 30224 1 20 . 1 1 2 2 G C2' C 13 75.35 0.015 . . . . . . A 2 G C2' . 30224 1 21 . 1 1 2 2 G C3' C 13 73.08 0.015 . . . . . . A 2 G C3' . 30224 1 22 . 1 1 2 2 G C4' C 13 82.56 0.015 . . . . . . A 2 G C4' . 30224 1 23 . 1 1 2 2 G C5' C 13 66.72 0.015 . . . . . . A 2 G C5' . 30224 1 24 . 1 1 2 2 G C8 C 13 136.78 0.04 . . . . . . A 2 G C8 . 30224 1 25 . 1 1 2 2 G N1 N 15 146.40 0.015 . . . . . . A 2 G N1 . 30224 1 26 . 1 1 2 2 G N7 N 15 234.69 0.03 . . . . . . A 2 G N7 . 30224 1 27 . 1 1 2 2 G N9 N 15 169.67 0.03 . . . . . . A 2 G N9 . 30224 1 28 . 1 1 2 2 G P P 31 -3.99 0.015 . . . . . . A 2 G P . 30224 1 29 . 1 1 3 3 A H1' H 1 6.06 0.015 . . . . . . A 3 A H1' . 30224 1 30 . 1 1 3 3 A H2 H 1 7.77 0.015 . . . . . . A 3 A H2 . 30224 1 31 . 1 1 3 3 A H2' H 1 4.52 0.015 . . . . . . A 3 A H2' . 30224 1 32 . 1 1 3 3 A H3' H 1 4.62 0.015 . . . . . . A 3 A H3' . 30224 1 33 . 1 1 3 3 A H4' H 1 4.46 0.015 . . . . . . A 3 A H4' . 30224 1 34 . 1 1 3 3 A H5' H 1 4.55 0.015 . . . . . . A 3 A H5' . 30224 1 35 . 1 1 3 3 A H5'' H 1 4.12 0.015 . . . . . . A 3 A H5'' . 30224 1 36 . 1 1 3 3 A H8 H 1 7.91 0.015 . . . . . . A 3 A H8 . 30224 1 37 . 1 1 3 3 A H61 H 1 7.90 0.015 . . . . . . A 3 A H61 . 30224 1 38 . 1 1 3 3 A H62 H 1 6.98 0.015 . . . . . . A 3 A H62 . 30224 1 39 . 1 1 3 3 A C1' C 13 92.79 0.04 . . . . . . A 3 A C1' . 30224 1 40 . 1 1 3 3 A C2 C 13 153.77 0.04 . . . . . . A 3 A C2 . 30224 1 41 . 1 1 3 3 A C2' C 13 75.62 0.04 . . . . . . A 3 A C2' . 30224 1 42 . 1 1 3 3 A C3' C 13 72.56 0.04 . . . . . . A 3 A C3' . 30224 1 43 . 1 1 3 3 A C4' C 13 82.25 0.04 . . . . . . A 3 A C4' . 30224 1 44 . 1 1 3 3 A C5' C 13 64.40 0.04 . . . . . . A 3 A C5' . 30224 1 45 . 1 1 3 3 A C8 C 13 139.14 0.04 . . . . . . A 3 A C8 . 30224 1 46 . 1 1 3 3 A N1 N 15 223.55 0.03 . . . . . . A 3 A N1 . 30224 1 47 . 1 1 3 3 A N3 N 15 212.57 0.03 . . . . . . A 3 A N3 . 30224 1 48 . 1 1 3 3 A N7 N 15 230.23 0.03 . . . . . . A 3 A N7 . 30224 1 49 . 1 1 3 3 A N9 N 15 171.31 0.03 . . . . . . A 3 A N9 . 30224 1 50 . 1 1 3 3 A P P 31 -3.97 0.015 . . . . . . A 3 A P . 30224 1 51 . 1 1 4 4 C H1' H 1 5.38 0.015 . . . . . . A 4 C H1' . 30224 1 52 . 1 1 4 4 C H2' H 1 4.39 0.015 . . . . . . A 4 C H2' . 30224 1 53 . 1 1 4 4 C H3' H 1 4.37 0.015 . . . . . . A 4 C H3' . 30224 1 54 . 1 1 4 4 C H4' H 1 4.36 0.015 . . . . . . A 4 C H4' . 30224 1 55 . 1 1 4 4 C H5 H 1 5.33 0.015 . . . . . . A 4 C H5 . 30224 1 56 . 1 1 4 4 C H5' H 1 4.44 0.015 . . . . . . A 4 C H5' . 30224 1 57 . 1 1 4 4 C H5'' H 1 4.02 0.015 . . . . . . A 4 C H5'' . 30224 1 58 . 1 1 4 4 C H6 H 1 7.40 0.015 . . . . . . A 4 C H6 . 30224 1 59 . 1 1 4 4 C H41 H 1 8.21 0.015 . . . . . . A 4 C H41 . 30224 1 60 . 1 1 4 4 C H42 H 1 7.11 0.015 . . . . . . A 4 C H42 . 30224 1 61 . 1 1 4 4 C C1' C 13 93.55 0.04 . . . . . . A 4 C C1' . 30224 1 62 . 1 1 4 4 C C2 C 13 158.41 0.04 . . . . . . A 4 C C2 . 30224 1 63 . 1 1 4 4 C C2' C 13 75.47 0.04 . . . . . . A 4 C C2' . 30224 1 64 . 1 1 4 4 C C3' C 13 72.47 0.04 . . . . . . A 4 C C3' . 30224 1 65 . 1 1 4 4 C C4 C 13 168.18 0.04 . . . . . . A 4 C C4 . 30224 1 66 . 1 1 4 4 C C4' C 13 82.08 0.04 . . . . . . A 4 C C4' . 30224 1 67 . 1 1 4 4 C C5 C 13 97.63 0.04 . . . . . . A 4 C C5 . 30224 1 68 . 1 1 4 4 C C5' C 13 64.68 0.04 . . . . . . A 4 C C5' . 30224 1 69 . 1 1 4 4 C C6 C 13 140.14 0.04 . . . . . . A 4 C C6 . 30224 1 70 . 1 1 4 4 C N1 N 15 148.12 0.03 . . . . . . A 4 C N1 . 30224 1 71 . 1 1 4 4 C N4 N 15 95.35 0.03 . . . . . . A 4 C N4 . 30224 1 72 . 1 1 4 4 C P P 31 -3.96 0.015 . . . . . . A 4 C P . 30224 1 73 . 1 1 5 5 A H1' H 1 6.00 0.015 . . . . . . A 5 A H1' . 30224 1 74 . 1 1 5 5 A H2 H 1 7.31 0.015 . . . . . . A 5 A H2 . 30224 1 75 . 1 1 5 5 A H2' H 1 4.46 0.015 . . . . . . A 5 A H2' . 30224 1 76 . 1 1 5 5 A H3' H 1 4.54 0.015 . . . . . . A 5 A H3' . 30224 1 77 . 1 1 5 5 A H4' H 1 4.54 0.015 . . . . . . A 5 A H4' . 30224 1 78 . 1 1 5 5 A H5' H 1 4.48 0.015 . . . . . . A 5 A H5' . 30224 1 79 . 1 1 5 5 A H5'' H 1 4.08 0.015 . . . . . . A 5 A H5'' . 30224 1 80 . 1 1 5 5 A H8 H 1 8.03 0.015 . . . . . . A 5 A H8 . 30224 1 81 . 1 1 5 5 A H61 H 1 7.78 0.015 . . . . . . A 5 A H61 . 30224 1 82 . 1 1 5 5 A H62 H 1 6.47 0.015 . . . . . . A 5 A H62 . 30224 1 83 . 1 1 5 5 A C1' C 13 93.14 0.04 . . . . . . A 5 A C1' . 30224 1 84 . 1 1 5 5 A C2 C 13 152.92 0.04 . . . . . . A 5 A C2 . 30224 1 85 . 1 1 5 5 A C2' C 13 75.53 0.04 . . . . . . A 5 A C2' . 30224 1 86 . 1 1 5 5 A C3' C 13 72.85 0.04 . . . . . . A 5 A C3' . 30224 1 87 . 1 1 5 5 A C4' C 13 82.22 0.04 . . . . . . A 5 A C4' . 30224 1 88 . 1 1 5 5 A C5' C 13 65.10 0.04 . . . . . . A 5 A C5' . 30224 1 89 . 1 1 5 5 A C8 C 13 139.50 0.04 . . . . . . A 5 A C8 . 30224 1 90 . 1 1 5 5 A N1 N 15 222.36 0.03 . . . . . . A 5 A N1 . 30224 1 91 . 1 1 5 5 A N3 N 15 214.65 0.03 . . . . . . A 5 A N3 . 30224 1 92 . 1 1 5 5 A N7 N 15 231.42 0.03 . . . . . . A 5 A N7 . 30224 1 93 . 1 1 5 5 A N9 N 15 171.01 0.03 . . . . . . A 5 A N9 . 30224 1 94 . 1 1 5 5 A P P 31 -4.28 0.015 . . . . . . A 5 A P . 30224 1 95 . 1 1 6 6 U H1' H 1 5.53 0.015 . . . . . . A 6 U H1' . 30224 1 96 . 1 1 6 6 U H2' H 1 4.22 0.015 . . . . . . A 6 U H2' . 30224 1 97 . 1 1 6 6 U H3 H 1 13.06 0.015 . . . . . . A 6 U H3 . 30224 1 98 . 1 1 6 6 U H3' H 1 4.47 0.015 . . . . . . A 6 U H3' . 30224 1 99 . 1 1 6 6 U H4' H 1 4.36 0.015 . . . . . . A 6 U H4' . 30224 1 100 . 1 1 6 6 U H5 H 1 5.16 0.015 . . . . . . A 6 U H5 . 30224 1 101 . 1 1 6 6 U H5' H 1 4.46 0.015 . . . . . . A 6 U H5' . 30224 1 102 . 1 1 6 6 U H5'' H 1 4.04 0.015 . . . . . . A 6 U H5'' . 30224 1 103 . 1 1 6 6 U H6 H 1 7.60 0.015 . . . . . . A 6 U H6 . 30224 1 104 . 1 1 6 6 U C1' C 13 92.79 0.04 . . . . . . A 6 U C1' . 30224 1 105 . 1 1 6 6 U C2 C 13 152.16 0.04 . . . . . . A 6 U C2 . 30224 1 106 . 1 1 6 6 U C2' C 13 75.50 0.04 . . . . . . A 6 U C2' . 30224 1 107 . 1 1 6 6 U C3' C 13 72.76 0.04 . . . . . . A 6 U C3' . 30224 1 108 . 1 1 6 6 U C4 C 13 168.71 0.04 . . . . . . A 6 U C4 . 30224 1 109 . 1 1 6 6 U C4' C 13 82.45 0.04 . . . . . . A 6 U C4' . 30224 1 110 . 1 1 6 6 U C5 C 13 103.18 0.04 . . . . . . A 6 U C5 . 30224 1 111 . 1 1 6 6 U C5' C 13 64.76 0.04 . . . . . . A 6 U C5' . 30224 1 112 . 1 1 6 6 U C6 C 13 141.22 0.04 . . . . . . A 6 U C6 . 30224 1 113 . 1 1 6 6 U N1 N 15 142.95 0.03 . . . . . . A 6 U N1 . 30224 1 114 . 1 1 6 6 U N3 N 15 160.81 0.03 . . . . . . A 6 U N3 . 30224 1 115 . 1 1 6 6 U P P 31 -3.83 0.015 . . . . . . A 6 U P . 30224 1 116 . 1 1 7 7 A H1' H 1 6.04 0.015 . . . . . . A 7 A H1' . 30224 1 117 . 1 1 7 7 A H2 H 1 7.80 0.015 . . . . . . A 7 A H2 . 30224 1 118 . 1 1 7 7 A H2' H 1 4.46 0.015 . . . . . . A 7 A H2' . 30224 1 119 . 1 1 7 7 A H3' H 1 4.67 0.015 . . . . . . A 7 A H3' . 30224 1 120 . 1 1 7 7 A H4' H 1 4.44 0.015 . . . . . . A 7 A H4' . 30224 1 121 . 1 1 7 7 A H5' H 1 4.37 0.015 . . . . . . A 7 A H5' . 30224 1 122 . 1 1 7 7 A H5'' H 1 4.10 0.015 . . . . . . A 7 A H5'' . 30224 1 123 . 1 1 7 7 A H8 H 1 8.14 0.015 . . . . . . A 7 A H8 . 30224 1 124 . 1 1 7 7 A C1' C 13 91.25 0.04 . . . . . . A 7 A C1' . 30224 1 125 . 1 1 7 7 A C2' C 13 76.28 0.04 . . . . . . A 7 A C2' . 30224 1 126 . 1 1 7 7 A C3' C 13 74.56 0.04 . . . . . . A 7 A C3' . 30224 1 127 . 1 1 7 7 A C4' C 13 83.48 0.04 . . . . . . A 7 A C4' . 30224 1 128 . 1 1 7 7 A C5' C 13 66.29 0.04 . . . . . . A 7 A C5' . 30224 1 129 . 1 1 7 7 A C8 C 13 140.36 0.04 . . . . . . A 7 A C8 . 30224 1 130 . 1 1 7 7 A N7 N 15 232.61 0.03 . . . . . . A 7 A N7 . 30224 1 131 . 1 1 7 7 A N9 N 15 169.97 0.03 . . . . . . A 7 A N9 . 30224 1 132 . 1 1 7 7 A P P 31 -3.64 0.015 . . . . . . A 7 A P . 30224 1 133 . 1 1 8 8 A H1' H 1 6.02 0.015 . . . . . . A 8 A H1' . 30224 1 134 . 1 1 8 8 A H2' H 1 4.60 0.015 . . . . . . A 8 A H2' . 30224 1 135 . 1 1 8 8 A H3' H 1 4.53 0.015 . . . . . . A 8 A H3' . 30224 1 136 . 1 1 8 8 A H4' H 1 4.46 0.015 . . . . . . A 8 A H4' . 30224 1 137 . 1 1 8 8 A H5' H 1 4.35 0.015 . . . . . . A 8 A H5' . 30224 1 138 . 1 1 8 8 A H5'' H 1 4.12 0.015 . . . . . . A 8 A H5'' . 30224 1 139 . 1 1 8 8 A H8 H 1 7.98 0.015 . . . . . . A 8 A H8 . 30224 1 140 . 1 1 8 8 A C1' C 13 92.01 0.04 . . . . . . A 8 A C1' . 30224 1 141 . 1 1 8 8 A C2' C 13 75.62 0.04 . . . . . . A 8 A C2' . 30224 1 142 . 1 1 8 8 A C3' C 13 75.33 0.04 . . . . . . A 8 A C3' . 30224 1 143 . 1 1 8 8 A C4' C 13 83.25 0.04 . . . . . . A 8 A C4' . 30224 1 144 . 1 1 8 8 A C5' C 13 66.32 0.04 . . . . . . A 8 A C5' . 30224 1 145 . 1 1 8 8 A C8 C 13 140.86 0.04 . . . . . . A 8 A C8 . 30224 1 146 . 1 1 8 8 A P P 31 -3.71 0.015 . . . . . . A 8 A P . 30224 1 147 . 1 1 9 9 G H1 H 1 12.22 0.015 . . . . . . A 9 G H1 . 30224 1 148 . 1 1 9 9 G H1' H 1 5.62 0.015 . . . . . . A 9 G H1' . 30224 1 149 . 1 1 9 9 G H2' H 1 4.48 0.015 . . . . . . A 9 G H2' . 30224 1 150 . 1 1 9 9 G H3' H 1 4.34 0.015 . . . . . . A 9 G H3' . 30224 1 151 . 1 1 9 9 G H4' H 1 4.37 0.015 . . . . . . A 9 G H4' . 30224 1 152 . 1 1 9 9 G H5' H 1 4.30 0.015 . . . . . . A 9 G H5' . 30224 1 153 . 1 1 9 9 G H5'' H 1 4.04 0.015 . . . . . . A 9 G H5'' . 30224 1 154 . 1 1 9 9 G H8 H 1 7.11 0.015 . . . . . . A 9 G H8 . 30224 1 155 . 1 1 9 9 G C1' C 13 92.53 0.04 . . . . . . A 9 G C1' . 30224 1 156 . 1 1 9 9 G C2' C 13 74.25 0.04 . . . . . . A 9 G C2' . 30224 1 157 . 1 1 9 9 G C3' C 13 72.92 0.04 . . . . . . A 9 G C3' . 30224 1 158 . 1 1 9 9 G C4' C 13 82.35 0.04 . . . . . . A 9 G C4' . 30224 1 159 . 1 1 9 9 G C5' C 13 66.43 0.04 . . . . . . A 9 G C5' . 30224 1 160 . 1 1 9 9 G C8 C 13 135.78 0.04 . . . . . . A 9 G C8 . 30224 1 161 . 1 1 9 9 G N1 N 15 146.50 0.03 . . . . . . A 9 G N1 . 30224 1 162 . 1 1 9 9 G P P 31 -3.88 0.015 . . . . . . A 9 G P . 30224 1 163 . 1 1 10 10 G H1' H 1 5.70 0.015 . . . . . . A 10 G H1' . 30224 1 164 . 1 1 10 10 G H2' H 1 4.46 0.015 . . . . . . A 10 G H2' . 30224 1 165 . 1 1 10 10 G H3' H 1 4.50 0.015 . . . . . . A 10 G H3' . 30224 1 166 . 1 1 10 10 G H4' H 1 4.36 0.015 . . . . . . A 10 G H4' . 30224 1 167 . 1 1 10 10 G H5' H 1 4.34 0.015 . . . . . . A 10 G H5' . 30224 1 168 . 1 1 10 10 G H5'' H 1 4.03 0.015 . . . . . . A 10 G H5'' . 30224 1 169 . 1 1 10 10 G H8 H 1 7.30 0.015 . . . . . . A 10 G H8 . 30224 1 170 . 1 1 10 10 G C1' C 13 92.36 0.04 . . . . . . A 10 G C1' . 30224 1 171 . 1 1 10 10 G C2' C 13 75.79 0.04 . . . . . . A 10 G C2' . 30224 1 172 . 1 1 10 10 G C3' C 13 73.23 0.04 . . . . . . A 10 G C3' . 30224 1 173 . 1 1 10 10 G C4' C 13 82.91 0.04 . . . . . . A 10 G C4' . 30224 1 174 . 1 1 10 10 G C5' C 13 65.79 0.04 . . . . . . A 10 G C5' . 30224 1 175 . 1 1 10 10 G C8 C 13 136.28 0.04 . . . . . . A 10 G C8 . 30224 1 176 . 1 1 10 10 G P P 31 -3.47 0.015 . . . . . . A 10 G P . 30224 1 177 . 1 1 11 11 A H1' H 1 5.78 0.015 . . . . . . A 11 A H1' . 30224 1 178 . 1 1 11 11 A H2 H 1 7.90 0.015 . . . . . . A 11 A H2 . 30224 1 179 . 1 1 11 11 A H2' H 1 4.44 0.015 . . . . . . A 11 A H2' . 30224 1 180 . 1 1 11 11 A H3' H 1 4.49 0.015 . . . . . . A 11 A H3' . 30224 1 181 . 1 1 11 11 A H4' H 1 4.34 0.015 . . . . . . A 11 A H4' . 30224 1 182 . 1 1 11 11 A H5' H 1 4.25 0.015 . . . . . . A 11 A H5' . 30224 1 183 . 1 1 11 11 A H5'' H 1 4.03 0.015 . . . . . . A 11 A H5'' . 30224 1 184 . 1 1 11 11 A H8 H 1 7.81 0.015 . . . . . . A 11 A H8 . 30224 1 185 . 1 1 11 11 A C1' C 13 92.02 0.04 . . . . . . A 11 A C1' . 30224 1 186 . 1 1 11 11 A C2 C 13 153.87 0.04 . . . . . . A 11 A C2 . 30224 1 187 . 1 1 11 11 A C2' C 13 75.71 0.04 . . . . . . A 11 A C2' . 30224 1 188 . 1 1 11 11 A C3' C 13 75.35 0.04 . . . . . . A 11 A C3' . 30224 1 189 . 1 1 11 11 A C4' C 13 84.47 0.04 . . . . . . A 11 A C4' . 30224 1 190 . 1 1 11 11 A C5' C 13 66.30 0.04 . . . . . . A 11 A C5' . 30224 1 191 . 1 1 11 11 A P P 31 -3.74 0.015 . . . . . . A 11 A P . 30224 1 192 . 1 1 12 12 A H1' H 1 5.84 0.015 . . . . . . A 12 A H1' . 30224 1 193 . 1 1 12 12 A H2 H 1 7.86 0.015 . . . . . . A 12 A H2 . 30224 1 194 . 1 1 12 12 A H2' H 1 4.49 0.015 . . . . . . A 12 A H2' . 30224 1 195 . 1 1 12 12 A H3' H 1 4.55 0.015 . . . . . . A 12 A H3' . 30224 1 196 . 1 1 12 12 A H4' H 1 4.25 0.015 . . . . . . A 12 A H4' . 30224 1 197 . 1 1 12 12 A H5' H 1 4.02 0.015 . . . . . . A 12 A H5' . 30224 1 198 . 1 1 12 12 A H5'' H 1 4.08 0.015 . . . . . . A 12 A H5'' . 30224 1 199 . 1 1 12 12 A H8 H 1 8.22 0.015 . . . . . . A 12 A H8 . 30224 1 200 . 1 1 12 12 A C1' C 13 89.68 0.04 . . . . . . A 12 A C1' . 30224 1 201 . 1 1 12 12 A C2 C 13 154.77 0.04 . . . . . . A 12 A C2 . 30224 1 202 . 1 1 12 12 A C2' C 13 76.78 0.04 . . . . . . A 12 A C2' . 30224 1 203 . 1 1 12 12 A C3' C 13 75.41 0.04 . . . . . . A 12 A C3' . 30224 1 204 . 1 1 12 12 A C4' C 13 85.41 0.04 . . . . . . A 12 A C4' . 30224 1 205 . 1 1 12 12 A C5' C 13 67.46 0.04 . . . . . . A 12 A C5' . 30224 1 206 . 1 1 12 12 A C8 C 13 141.59 0.04 . . . . . . A 12 A C8 . 30224 1 207 . 1 1 12 12 A N7 N 15 232.31 0.03 . . . . . . A 12 A N7 . 30224 1 208 . 1 1 12 12 A N9 N 15 168.63 0.03 . . . . . . A 12 A N9 . 30224 1 209 . 1 1 12 12 A P P 31 -3.79 0.015 . . . . . . A 12 A P . 30224 1 210 . 1 1 13 13 A H1' H 1 5.80 0.015 . . . . . . A 13 A H1' . 30224 1 211 . 1 1 13 13 A H2 H 1 7.97 0.015 . . . . . . A 13 A H2 . 30224 1 212 . 1 1 13 13 A H2' H 1 4.56 0.015 . . . . . . A 13 A H2' . 30224 1 213 . 1 1 13 13 A H3' H 1 4.63 0.015 . . . . . . A 13 A H3' . 30224 1 214 . 1 1 13 13 A H4' H 1 4.39 0.015 . . . . . . A 13 A H4' . 30224 1 215 . 1 1 13 13 A H5' H 1 4.08 0.015 . . . . . . A 13 A H5' . 30224 1 216 . 1 1 13 13 A H5'' H 1 4.00 0.015 . . . . . . A 13 A H5'' . 30224 1 217 . 1 1 13 13 A H8 H 1 8.09 0.015 . . . . . . A 13 A H8 . 30224 1 218 . 1 1 13 13 A C1' C 13 91.13 0.04 . . . . . . A 13 A C1' . 30224 1 219 . 1 1 13 13 A C2 C 13 154.64 0.04 . . . . . . A 13 A C2 . 30224 1 220 . 1 1 13 13 A C2' C 13 76.08 0.04 . . . . . . A 13 A C2' . 30224 1 221 . 1 1 13 13 A C3' C 13 76.55 0.04 . . . . . . A 13 A C3' . 30224 1 222 . 1 1 13 13 A C4' C 13 84.77 0.04 . . . . . . A 13 A C4' . 30224 1 223 . 1 1 13 13 A C5' C 13 68.13 0.04 . . . . . . A 13 A C5' . 30224 1 224 . 1 1 13 13 A C8 C 13 141.27 0.04 . . . . . . A 13 A C8 . 30224 1 225 . 1 1 13 13 A N1 N 15 225.78 0.03 . . . . . . A 13 A N1 . 30224 1 226 . 1 1 13 13 A N3 N 15 217.32 0.03 . . . . . . A 13 A N3 . 30224 1 227 . 1 1 13 13 A N7 N 15 230.98 0.03 . . . . . . A 13 A N7 . 30224 1 228 . 1 1 13 13 A N9 N 15 169.38 0.03 . . . . . . A 13 A N9 . 30224 1 229 . 1 1 13 13 A P P 31 -3.76 0.015 . . . . . . A 13 A P . 30224 1 230 . 1 1 14 14 A H1' H 1 6.08 0.015 . . . . . . A 14 A H1' . 30224 1 231 . 1 1 14 14 A H2 H 1 8.19 0.015 . . . . . . A 14 A H2 . 30224 1 232 . 1 1 14 14 A H2' H 1 4.67 0.015 . . . . . . A 14 A H2' . 30224 1 233 . 1 1 14 14 A H3' H 1 4.76 0.015 . . . . . . A 14 A H3' . 30224 1 234 . 1 1 14 14 A H4' H 1 4.56 0.015 . . . . . . A 14 A H4' . 30224 1 235 . 1 1 14 14 A H5' H 1 4.33 0.015 . . . . . . A 14 A H5' . 30224 1 236 . 1 1 14 14 A H5'' H 1 4.23 0.015 . . . . . . A 14 A H5'' . 30224 1 237 . 1 1 14 14 A H8 H 1 8.35 0.015 . . . . . . A 14 A H8 . 30224 1 238 . 1 1 14 14 A H61 H 1 8.40 0.015 . . . . . . A 14 A H61 . 30224 1 239 . 1 1 14 14 A H62 H 1 7.14 0.015 . . . . . . A 14 A H62 . 30224 1 240 . 1 1 14 14 A C1' C 13 90.64 0.04 . . . . . . A 14 A C1' . 30224 1 241 . 1 1 14 14 A C2 C 13 155.18 0.04 . . . . . . A 14 A C2 . 30224 1 242 . 1 1 14 14 A C2' C 13 76.25 0.04 . . . . . . A 14 A C2' . 30224 1 243 . 1 1 14 14 A C3' C 13 76.34 0.04 . . . . . . A 14 A C3' . 30224 1 244 . 1 1 14 14 A C4' C 13 84.53 0.04 . . . . . . A 14 A C4' . 30224 1 245 . 1 1 14 14 A C5' C 13 67.84 0.04 . . . . . . A 14 A C5' . 30224 1 246 . 1 1 14 14 A C8 C 13 141.59 0.04 . . . . . . A 14 A C8 . 30224 1 247 . 1 1 14 14 A N1 N 15 226.08 0.03 . . . . . . A 14 A N1 . 30224 1 248 . 1 1 14 14 A N3 N 15 217.61 0.03 . . . . . . A 14 A N3 . 30224 1 249 . 1 1 14 14 A N7 N 15 233.20 0.03 . . . . . . A 14 A N7 . 30224 1 250 . 1 1 14 14 A N9 N 15 170.27 0.03 . . . . . . A 14 A N9 . 30224 1 251 . 1 1 14 14 A P P 31 -3.21 0.015 . . . . . . A 14 A P . 30224 1 252 . 1 1 15 15 C H1' H 1 5.64 0.015 . . . . . . A 15 C H1' . 30224 1 253 . 1 1 15 15 C H2' H 1 4.28 0.015 . . . . . . A 15 C H2' . 30224 1 254 . 1 1 15 15 C H3' H 1 4.13 0.015 . . . . . . A 15 C H3' . 30224 1 255 . 1 1 15 15 C H4' H 1 4.25 0.015 . . . . . . A 15 C H4' . 30224 1 256 . 1 1 15 15 C H5 H 1 6.00 0.015 . . . . . . A 15 C H5 . 30224 1 257 . 1 1 15 15 C H5' H 1 4.28 0.015 . . . . . . A 15 C H5' . 30224 1 258 . 1 1 15 15 C H5'' H 1 4.20 0.015 . . . . . . A 15 C H5'' . 30224 1 259 . 1 1 15 15 C H6 H 1 7.79 0.015 . . . . . . A 15 C H6 . 30224 1 260 . 1 1 15 15 C H41 H 1 8.40 0.015 . . . . . . A 15 C H41 . 30224 1 261 . 1 1 15 15 C H42 H 1 7.14 0.015 . . . . . . A 15 C H42 . 30224 1 262 . 1 1 15 15 C C1' C 13 92.56 0.04 . . . . . . A 15 C C1' . 30224 1 263 . 1 1 15 15 C C2 C 13 158.80 0.04 . . . . . . A 15 C C2 . 30224 1 264 . 1 1 15 15 C C2' C 13 75.21 0.04 . . . . . . A 15 C C2' . 30224 1 265 . 1 1 15 15 C C3' C 13 74.05 0.04 . . . . . . A 15 C C3' . 30224 1 266 . 1 1 15 15 C C4 C 13 168.66 0.04 . . . . . . A 15 C C4 . 30224 1 267 . 1 1 15 15 C C4' C 13 82.40 0.04 . . . . . . A 15 C C4' . 30224 1 268 . 1 1 15 15 C C5 C 13 98.59 0.04 . . . . . . A 15 C C5 . 30224 1 269 . 1 1 15 15 C C5' C 13 68.92 0.04 . . . . . . A 15 C C5' . 30224 1 270 . 1 1 15 15 C C6 C 13 141.95 0.04 . . . . . . A 15 C C6 . 30224 1 271 . 1 1 15 15 C N1 N 15 151.59 0.03 . . . . . . A 15 C N1 . 30224 1 272 . 1 1 15 15 C N4 N 15 95.26 0.03 . . . . . . A 15 C N4 . 30224 1 273 . 1 1 15 15 C P P 31 -4.38 0.015 . . . . . . A 15 C P . 30224 1 274 . 1 1 16 16 C H2' H 1 4.25 0.015 . . . . . . A 16 C H2' . 30224 1 275 . 1 1 16 16 C H3' H 1 4.43 0.015 . . . . . . A 16 C H3' . 30224 1 276 . 1 1 16 16 C H5 H 1 5.73 0.015 . . . . . . A 16 C H5 . 30224 1 277 . 1 1 16 16 C H6 H 1 7.88 0.015 . . . . . . A 16 C H6 . 30224 1 278 . 1 1 16 16 C C5 C 13 98.04 0.04 . . . . . . A 16 C C5 . 30224 1 279 . 1 1 16 16 C C6 C 13 141.50 0.04 . . . . . . A 16 C C6 . 30224 1 280 . 1 1 16 16 C N1 N 15 150.12 0.03 . . . . . . A 16 C N1 . 30224 1 281 . 1 1 16 16 C N4 N 15 95.26 0.03 . . . . . . A 16 C N4 . 30224 1 282 . 1 1 17 17 U H1' H 1 5.66 0.015 . . . . . . A 17 U H1' . 30224 1 283 . 1 1 17 17 U H2' H 1 4.46 0.015 . . . . . . A 17 U H2' . 30224 1 284 . 1 1 17 17 U H3 H 1 14.05 0.015 . . . . . . A 17 U H3 . 30224 1 285 . 1 1 17 17 U H3' H 1 4.47 0.015 . . . . . . A 17 U H3' . 30224 1 286 . 1 1 17 17 U H4' H 1 4.37 0.015 . . . . . . A 17 U H4' . 30224 1 287 . 1 1 17 17 U H5 H 1 5.60 0.015 . . . . . . A 17 U H5 . 30224 1 288 . 1 1 17 17 U H5' H 1 4.46 0.015 . . . . . . A 17 U H5' . 30224 1 289 . 1 1 17 17 U H5'' H 1 4.03 0.015 . . . . . . A 17 U H5'' . 30224 1 290 . 1 1 17 17 U H6 H 1 7.92 0.015 . . . . . . A 17 U H6 . 30224 1 291 . 1 1 17 17 U C1' C 13 93.93 0.04 . . . . . . A 17 U C1' . 30224 1 292 . 1 1 17 17 U C2' C 13 75.25 0.04 . . . . . . A 17 U C2' . 30224 1 293 . 1 1 17 17 U C3' C 13 72.68 0.04 . . . . . . A 17 U C3' . 30224 1 294 . 1 1 17 17 U C4 C 13 169.24 0.04 . . . . . . A 17 U C4 . 30224 1 295 . 1 1 17 17 U C4' C 13 82.55 0.04 . . . . . . A 17 U C4' . 30224 1 296 . 1 1 17 17 U C5 C 13 104.15 0.04 . . . . . . A 17 U C5 . 30224 1 297 . 1 1 17 17 U C5' C 13 64.38 0.04 . . . . . . A 17 U C5' . 30224 1 298 . 1 1 17 17 U C6 C 13 142.13 0.04 . . . . . . A 17 U C6 . 30224 1 299 . 1 1 17 17 U N1 N 15 143.87 0.03 . . . . . . A 17 U N1 . 30224 1 300 . 1 1 17 17 U P P 31 -3.81 0.015 . . . . . . A 17 U P . 30224 1 301 . 1 1 18 18 A H1' H 1 5.92 0.015 . . . . . . A 18 A H1' . 30224 1 302 . 1 1 18 18 A H2 H 1 7.10 0.015 . . . . . . A 18 A H2 . 30224 1 303 . 1 1 18 18 A H2' H 1 4.39 0.015 . . . . . . A 18 A H2' . 30224 1 304 . 1 1 18 18 A H3' H 1 4.50 0.015 . . . . . . A 18 A H3' . 30224 1 305 . 1 1 18 18 A H4' H 1 4.45 0.015 . . . . . . A 18 A H4' . 30224 1 306 . 1 1 18 18 A H5' H 1 4.45 0.015 . . . . . . A 18 A H5' . 30224 1 307 . 1 1 18 18 A H5'' H 1 4.14 0.015 . . . . . . A 18 A H5'' . 30224 1 308 . 1 1 18 18 A H8 H 1 8.23 0.015 . . . . . . A 18 A H8 . 30224 1 309 . 1 1 18 18 A H61 H 1 7.67 0.015 . . . . . . A 18 A H61 . 30224 1 310 . 1 1 18 18 A H62 H 1 6.56 0.015 . . . . . . A 18 A H62 . 30224 1 311 . 1 1 18 18 A C1' C 13 92.82 0.04 . . . . . . A 18 A C1' . 30224 1 312 . 1 1 18 18 A C2 C 13 152.96 0.04 . . . . . . A 18 A C2 . 30224 1 313 . 1 1 18 18 A C2' C 13 75.41 0.04 . . . . . . A 18 A C2' . 30224 1 314 . 1 1 18 18 A C3' C 13 73.02 0.04 . . . . . . A 18 A C3' . 30224 1 315 . 1 1 18 18 A C4' C 13 82.56 0.04 . . . . . . A 18 A C4' . 30224 1 316 . 1 1 18 18 A C5' C 13 65.55 0.04 . . . . . . A 18 A C5' . 30224 1 317 . 1 1 18 18 A C8 C 13 140.14 0.04 . . . . . . A 18 A C8 . 30224 1 318 . 1 1 18 18 A N1 N 15 223.26 0.03 . . . . . . A 18 A N1 . 30224 1 319 . 1 1 18 18 A N3 N 15 214.05 0.03 . . . . . . A 18 A N3 . 30224 1 320 . 1 1 18 18 A N7 N 15 231.12 0.03 . . . . . . A 18 A N7 . 30224 1 321 . 1 1 18 18 A N9 N 15 171.46 0.03 . . . . . . A 18 A N9 . 30224 1 322 . 1 1 18 18 A P P 31 -4.29 0.015 . . . . . . A 18 A P . 30224 1 323 . 1 1 19 19 U H1' H 1 5.39 0.015 . . . . . . A 19 U H1' . 30224 1 324 . 1 1 19 19 U H2' H 1 4.41 0.015 . . . . . . A 19 U H2' . 30224 1 325 . 1 1 19 19 U H3 H 1 13.24 0.015 . . . . . . A 19 U H3 . 30224 1 326 . 1 1 19 19 U H3' H 1 4.39 0.015 . . . . . . A 19 U H3' . 30224 1 327 . 1 1 19 19 U H4' H 1 4.31 0.015 . . . . . . A 19 U H4' . 30224 1 328 . 1 1 19 19 U H5 H 1 5.10 0.015 . . . . . . A 19 U H5 . 30224 1 329 . 1 1 19 19 U H5' H 1 4.42 0.015 . . . . . . A 19 U H5' . 30224 1 330 . 1 1 19 19 U H5'' H 1 4.01 0.015 . . . . . . A 19 U H5'' . 30224 1 331 . 1 1 19 19 U H6 H 1 7.58 0.015 . . . . . . A 19 U H6 . 30224 1 332 . 1 1 19 19 U C1' C 13 92.88 0.04 . . . . . . A 19 U C1' . 30224 1 333 . 1 1 19 19 U C2 C 13 152.16 0.04 . . . . . . A 19 U C2 . 30224 1 334 . 1 1 19 19 U C2' C 13 75.27 0.04 . . . . . . A 19 U C2' . 30224 1 335 . 1 1 19 19 U C3' C 13 72.41 0.04 . . . . . . A 19 U C3' . 30224 1 336 . 1 1 19 19 U C4 C 13 168.76 0.04 . . . . . . A 19 U C4 . 30224 1 337 . 1 1 19 19 U C4' C 13 82.11 0.04 . . . . . . A 19 U C4' . 30224 1 338 . 1 1 19 19 U C5 C 13 102.60 0.04 . . . . . . A 19 U C5 . 30224 1 339 . 1 1 19 19 U C5' C 13 64.56 0.04 . . . . . . A 19 U C5' . 30224 1 340 . 1 1 19 19 U C6 C 13 140.82 0.04 . . . . . . A 19 U C6 . 30224 1 341 . 1 1 19 19 U N1 N 15 142.56 0.03 . . . . . . A 19 U N1 . 30224 1 342 . 1 1 19 19 U N3 N 15 161.25 0.03 . . . . . . A 19 U N3 . 30224 1 343 . 1 1 19 19 U P P 31 -3.94 0.015 . . . . . . A 19 U P . 30224 1 344 . 1 1 20 20 G H1 H 1 12.42 0.015 . . . . . . A 20 G H1 . 30224 1 345 . 1 1 20 20 G H1' H 1 5.82 0.015 . . . . . . A 20 G H1' . 30224 1 346 . 1 1 20 20 G H2' H 1 4.46 0.015 . . . . . . A 20 G H2' . 30224 1 347 . 1 1 20 20 G H3' H 1 4.42 0.015 . . . . . . A 20 G H3' . 30224 1 348 . 1 1 20 20 G H4' H 1 4.41 0.015 . . . . . . A 20 G H4' . 30224 1 349 . 1 1 20 20 G H5' H 1 4.37 0.015 . . . . . . A 20 G H5' . 30224 1 350 . 1 1 20 20 G H5'' H 1 4.04 0.015 . . . . . . A 20 G H5'' . 30224 1 351 . 1 1 20 20 G H8 H 1 7.69 0.015 . . . . . . A 20 G H8 . 30224 1 352 . 1 1 20 20 G C1' C 13 92.65 0.04 . . . . . . A 20 G C1' . 30224 1 353 . 1 1 20 20 G C2' C 13 75.21 0.04 . . . . . . A 20 G C2' . 30224 1 354 . 1 1 20 20 G C3' C 13 73.02 0.04 . . . . . . A 20 G C3' . 30224 1 355 . 1 1 20 20 G C4' C 13 82.62 0.04 . . . . . . A 20 G C4' . 30224 1 356 . 1 1 20 20 G C5' C 13 65.97 0.04 . . . . . . A 20 G C5' . 30224 1 357 . 1 1 20 20 G C8 C 13 136.33 0.04 . . . . . . A 20 G C8 . 30224 1 358 . 1 1 20 20 G N1 N 15 146.83 0.03 . . . . . . A 20 G N1 . 30224 1 359 . 1 1 20 20 G N7 N 15 235.87 0.03 . . . . . . A 20 G N7 . 30224 1 360 . 1 1 20 20 G N9 N 15 169.67 0.03 . . . . . . A 20 G N9 . 30224 1 361 . 1 1 20 20 G P P 31 -4.57 0.015 . . . . . . A 20 G P . 30224 1 362 . 1 1 21 21 U H1' H 1 5.59 0.015 . . . . . . A 21 U H1' . 30224 1 363 . 1 1 21 21 U H2' H 1 4.45 0.015 . . . . . . A 21 U H2' . 30224 1 364 . 1 1 21 21 U H3 H 1 14.12 0.015 . . . . . . A 21 U H3 . 30224 1 365 . 1 1 21 21 U H3' H 1 4.29 0.015 . . . . . . A 21 U H3' . 30224 1 366 . 1 1 21 21 U H4' H 1 4.39 0.015 . . . . . . A 21 U H4' . 30224 1 367 . 1 1 21 21 U H5 H 1 5.09 0.015 . . . . . . A 21 U H5 . 30224 1 368 . 1 1 21 21 U H5' H 1 4.47 0.015 . . . . . . A 21 U H5' . 30224 1 369 . 1 1 21 21 U H5'' H 1 4.02 0.015 . . . . . . A 21 U H5'' . 30224 1 370 . 1 1 21 21 U H6 H 1 7.84 0.015 . . . . . . A 21 U H6 . 30224 1 371 . 1 1 21 21 U C1' C 13 93.64 0.04 . . . . . . A 21 U C1' . 30224 1 372 . 1 1 21 21 U C2 C 13 152.65 0.04 . . . . . . A 21 U C2 . 30224 1 373 . 1 1 21 21 U C2' C 13 75.12 0.04 . . . . . . A 21 U C2' . 30224 1 374 . 1 1 21 21 U C3' C 13 72.06 0.04 . . . . . . A 21 U C3' . 30224 1 375 . 1 1 21 21 U C4 C 13 168.42 0.04 . . . . . . A 21 U C4 . 30224 1 376 . 1 1 21 21 U C4' C 13 82.44 0.04 . . . . . . A 21 U C4' . 30224 1 377 . 1 1 21 21 U C5 C 13 103.04 0.04 . . . . . . A 21 U C5 . 30224 1 378 . 1 1 21 21 U C5' C 13 64.63 0.04 . . . . . . A 21 U C5' . 30224 1 379 . 1 1 21 21 U C6 C 13 141.86 0.04 . . . . . . A 21 U C6 . 30224 1 380 . 1 1 21 21 U N3 N 15 162.13 0.03 . . . . . . A 21 U N3 . 30224 1 381 . 1 1 21 21 U P P 31 -4.26 0.015 . . . . . . A 21 U P . 30224 1 382 . 1 1 22 22 C H1' H 1 5.65 0.015 . . . . . . A 22 C H1' . 30224 1 383 . 1 1 22 22 C H2' H 1 4.19 0.015 . . . . . . A 22 C H2' . 30224 1 384 . 1 1 22 22 C H3' H 1 4.49 0.015 . . . . . . A 22 C H3' . 30224 1 385 . 1 1 22 22 C H4' H 1 4.37 0.015 . . . . . . A 22 C H4' . 30224 1 386 . 1 1 22 22 C H5 H 1 5.68 0.015 . . . . . . A 22 C H5 . 30224 1 387 . 1 1 22 22 C H5' H 1 4.46 0.015 . . . . . . A 22 C H5' . 30224 1 388 . 1 1 22 22 C H5'' H 1 4.03 0.015 . . . . . . A 22 C H5'' . 30224 1 389 . 1 1 22 22 C H6 H 1 7.94 0.015 . . . . . . A 22 C H6 . 30224 1 390 . 1 1 22 22 C H41 H 1 8.42 0.015 . . . . . . A 22 C H41 . 30224 1 391 . 1 1 22 22 C H42 H 1 6.78 0.015 . . . . . . A 22 C H42 . 30224 1 392 . 1 1 22 22 C C1' C 13 94.16 0.04 . . . . . . A 22 C C1' . 30224 1 393 . 1 1 22 22 C C2 C 13 158.60 0.04 . . . . . . A 22 C C2 . 30224 1 394 . 1 1 22 22 C C2' C 13 75.59 0.04 . . . . . . A 22 C C2' . 30224 1 395 . 1 1 22 22 C C3' C 13 72.15 0.04 . . . . . . A 22 C C3' . 30224 1 396 . 1 1 22 22 C C4 C 13 168.27 0.04 . . . . . . A 22 C C4 . 30224 1 397 . 1 1 22 22 C C4' C 13 82.18 0.04 . . . . . . A 22 C C4' . 30224 1 398 . 1 1 22 22 C C5 C 13 97.31 0.04 . . . . . . A 22 C C5 . 30224 1 399 . 1 1 22 22 C C5' C 13 64.68 0.04 . . . . . . A 22 C C5' . 30224 1 400 . 1 1 22 22 C C6 C 13 141.63 0.04 . . . . . . A 22 C C6 . 30224 1 401 . 1 1 22 22 C N1 N 15 149.81 0.03 . . . . . . A 22 C N1 . 30224 1 402 . 1 1 22 22 C N4 N 15 95.65 0.03 . . . . . . A 22 C N4 . 30224 1 403 . 1 1 22 22 C P P 31 -4.17 0.015 . . . . . . A 22 C P . 30224 1 404 . 1 1 23 23 C H1' H 1 5.79 0.015 . . . . . . A 23 C H1' . 30224 1 405 . 1 1 23 23 C H2' H 1 3.95 0.015 . . . . . . A 23 C H2' . 30224 1 406 . 1 1 23 23 C H3' H 1 4.10 0.015 . . . . . . A 23 C H3' . 30224 1 407 . 1 1 23 23 C H4' H 1 4.13 0.015 . . . . . . A 23 C H4' . 30224 1 408 . 1 1 23 23 C H5 H 1 5.57 0.015 . . . . . . A 23 C H5 . 30224 1 409 . 1 1 23 23 C H5' H 1 4.45 0.015 . . . . . . A 23 C H5' . 30224 1 410 . 1 1 23 23 C H5'' H 1 3.96 0.015 . . . . . . A 23 C H5'' . 30224 1 411 . 1 1 23 23 C H6 H 1 7.70 0.015 . . . . . . A 23 C H6 . 30224 1 412 . 1 1 23 23 C H41 H 1 8.29 0.015 . . . . . . A 23 C H41 . 30224 1 413 . 1 1 23 23 C H42 H 1 6.98 0.015 . . . . . . A 23 C H42 . 30224 1 414 . 1 1 23 23 C C1' C 13 92.71 0.04 . . . . . . A 23 C C1' . 30224 1 415 . 1 1 23 23 C C2 C 13 159.70 0.04 . . . . . . A 23 C C2 . 30224 1 416 . 1 1 23 23 C C2' C 13 77.47 0.04 . . . . . . A 23 C C2' . 30224 1 417 . 1 1 23 23 C C3' C 13 70.22 0.04 . . . . . . A 23 C C3' . 30224 1 418 . 1 1 23 23 C C4 C 13 168.71 0.04 . . . . . . A 23 C C4 . 30224 1 419 . 1 1 23 23 C C4' C 13 83.78 0.04 . . . . . . A 23 C C4' . 30224 1 420 . 1 1 23 23 C C5 C 13 98.04 0.04 . . . . . . A 23 C C5 . 30224 1 421 . 1 1 23 23 C C5' C 13 65.15 0.04 . . . . . . A 23 C C5' . 30224 1 422 . 1 1 23 23 C C6 C 13 141.68 0.04 . . . . . . A 23 C C6 . 30224 1 423 . 1 1 23 23 C N1 N 15 150.50 0.03 . . . . . . A 23 C N1 . 30224 1 424 . 1 1 23 23 C N4 N 15 94.00 0.03 . . . . . . A 23 C N4 . 30224 1 stop_ save_