data_5170 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5170 _Entry.Title ; NMR Structure and Dynamics of the RNA Binding Site for the Histone mRNA Stem-Loop Binding Protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-10-03 _Entry.Accession_date 2001-10-03 _Entry.Last_release_date 2002-05-06 _Entry.Original_release_date 2002-05-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 E. DeJong . . . 5170 2 W. Marzluff . F. . 5170 3 E. Nikonowicz . P. . 5170 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5170 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 128 5170 '15N chemical shifts' 14 5170 '1H chemical shifts' 139 5170 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-05-06 2001-10-03 original author . 5170 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1JU7 'BMRB Entry Tracking System' 5170 PDB 1JWC 'BMRB Entry Tracking System' 5170 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5170 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21860383 _Citation.DOI . _Citation.PubMed_ID 11871662 _Citation.Full_citation . _Citation.Title ; NMR Structure and Dynamics of the RNA-binding Site for the Histone mRNA Stem-Loop Binding Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev RNA _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 83 _Citation.Page_last 96 _Citation.Year 2002 _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 E. DeJong . S. . 5170 1 2 W. Marzluff . F. . 5170 1 3 E. Nikonowicz . P. . 5170 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '3- stack' 5170 1 hairpin 5170 1 tetraloop 5170 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_RNA_HAIRPIN _Assembly.Sf_category assembly _Assembly.Sf_framecode system_RNA_HAIRPIN _Assembly.Entry_ID 5170 _Assembly.ID 1 _Assembly.Name 'Histone mRNA' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5170 1 stop_ 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 'Histone mRNA' 1 $RNA_HAIRPIN . . . native . . . . . 5170 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 . PDB 1JU7 . . . . . . 5170 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Histone mRNA' system 5170 1 SL16-RNA abbreviation 5170 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_HAIRPIN _Entity.Sf_category entity _Entity.Sf_framecode RNA_HAIRPIN _Entity.Entry_ID 5170 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Histone mRNA' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCCCUUUUCAGGGCCCAGG GCCACCCA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Histone mRNA' common 5170 1 SL16-RNA abbreviation 5170 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 . 5170 1 2 . G . 5170 1 3 . C . 5170 1 4 . C . 5170 1 5 . C . 5170 1 6 . U . 5170 1 7 . U . 5170 1 8 . U . 5170 1 9 . U . 5170 1 10 . C . 5170 1 11 . A . 5170 1 12 . G . 5170 1 13 . G . 5170 1 14 . G . 5170 1 15 . C . 5170 1 16 . C . 5170 1 17 . C . 5170 1 18 . A . 5170 1 19 . G . 5170 1 20 . G . 5170 1 21 . G . 5170 1 22 . C . 5170 1 23 . C . 5170 1 24 . A . 5170 1 25 . C . 5170 1 26 . C . 5170 1 27 . C . 5170 1 28 . A . 5170 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 5170 1 . G 2 2 5170 1 . C 3 3 5170 1 . C 4 4 5170 1 . C 5 5 5170 1 . U 6 6 5170 1 . U 7 7 5170 1 . U 8 8 5170 1 . U 9 9 5170 1 . C 10 10 5170 1 . A 11 11 5170 1 . G 12 12 5170 1 . G 13 13 5170 1 . G 14 14 5170 1 . C 15 15 5170 1 . C 16 16 5170 1 . C 17 17 5170 1 . A 18 18 5170 1 . G 19 19 5170 1 . G 20 20 5170 1 . G 21 21 5170 1 . C 22 22 5170 1 . C 23 23 5170 1 . A 24 24 5170 1 . C 25 25 5170 1 . C 26 26 5170 1 . C 27 27 5170 1 . A 28 28 5170 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 5170 _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_HAIRPIN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5170 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 5170 _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_HAIRPIN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5170 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5170 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Histone mRNA' [U-13C] . . 1 $RNA_HAIRPIN . . 2.3 . . mM . . . . 5170 1 2 KPi . . . . . . . 20 . . mM . . . . 5170 1 3 KCl . . . . . . . 20 . . mM . . . . 5170 1 4 EDTA . . . . . . . 0.02 . . mM . . . . 5170 1 5 D2O . . . . . . . 100 . . % . . . . 5170 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5170 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Histone mRNA' [U-15N] . . 1 $RNA_HAIRPIN . . 2.5 . . mM . . . . 5170 2 2 KPi . . . . . . . 20 . . mM . . . . 5170 2 3 KCl . . . . . . . 20 . . mM . . . . 5170 2 4 EDTA . . . . . . . 0.02 . . mM . . . . 5170 2 5 D2O . . . . . . . 10 . . % . . . . 5170 2 6 H2O . . . . . . . 90 . . % . . . . 5170 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5170 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Histone mRNA' '[U-13C], [U-2H]-H5',H5''' . . 1 $RNA_HAIRPIN . . 2.0 . . mM . . . . 5170 3 2 KPi . . . . . . . 20 . . mM . . . . 5170 3 3 KCl . . . . . . . 20 . . mM . . . . 5170 3 4 EDTA . . . . . . . 0.02 . . mM . . . . 5170 3 5 D2O . . . . . . . 100 . . % . . . . 5170 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 5170 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Histone mRNA' . . . 1 $RNA_HAIRPIN . . 2.8 . . mM . . . . 5170 4 2 KPi . . . . . . . 20 . . mM . . . . 5170 4 3 KCl . . . . . . . 20 . . mM . . . . 5170 4 4 EDTA . . . . . . . 0.02 . . mM . . . . 5170 4 5 D2O . . . . . . . 100 . . % . . . . 5170 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5170 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . n/a 5170 1 temperature 280 . K 5170 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5170 _Software.ID 1 _Software.Name FELIX _Software.Version 980 _Software.Details MSI-Biosym. loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5170 1 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5170 _Software.ID 2 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details 'Brunger, A.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5170 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5170 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5170 _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 Bruker AMX . 500 . . . 5170 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 5170 _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 NOESY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5170 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5170 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5170 1 4 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5170 1 5 HetCor . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5170 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5170 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5170 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5170 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5170 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5170 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HetCor _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5170 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm . external . . . . . 1 $entry_citation . . 1 $entry_citation 5170 1 H 1 H2O protons . . . . ppm 4.76 internal . . . . . 1 $entry_citation . . 1 $entry_citation 5170 1 N 15 NH4OH nitrogen . . . . ppm . external . . . . . 1 $entry_citation . . 1 $entry_citation 5170 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5170 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5170 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 5.85 0.02 . . . . . . . . . . 5170 1 2 . 1 1 1 1 G H2' H 1 4.97 0.02 . . . . . . . . . . 5170 1 3 . 1 1 1 1 G H3' H 1 4.79 0.02 . . . . . . . . . . 5170 1 4 . 1 1 1 1 G H4' H 1 4.59 0.02 . . . . . . . . . . 5170 1 5 . 1 1 1 1 G H5' H 1 4.41 0.02 . . . . . . . . . . 5170 1 6 . 1 1 1 1 G H5'' H 1 4.30 0.02 . . . . . . . . . . 5170 1 7 . 1 1 1 1 G H8 H 1 8.17 0.02 . . . . . . . . . . 5170 1 8 . 1 1 1 1 G H1 H 1 12.85 0.02 . . . . . . . . . . 5170 1 9 . 1 1 1 1 G C1' C 13 91.76 0.05 . . . . . . . . . . 5170 1 10 . 1 1 1 1 G C2' C 13 75.19 0.05 . . . . . . . . . . 5170 1 11 . 1 1 1 1 G C3' C 13 75.27 0.05 . . . . . . . . . . 5170 1 12 . 1 1 1 1 G C4' C 13 83.97 0.05 . . . . . . . . . . 5170 1 13 . 1 1 1 1 G C5' C 13 67.43 0.05 . . . . . . . . . . 5170 1 14 . 1 1 1 1 G C6 C 13 139.34 0.05 . . . . . . . . . . 5170 1 15 . 1 1 1 1 G C5 C 13 165.24 0.05 . . . . . . . . . . 5170 1 16 . 1 1 1 1 G C2 C 13 145.15 0.05 . . . . . . . . . . 5170 1 17 . 1 1 2 2 G H1' H 1 5.96 0.02 . . . . . . . . . . 5170 1 18 . 1 1 2 2 G H2' H 1 4.60 0.02 . . . . . . . . . . 5170 1 19 . 1 1 2 2 G H3' H 1 4.62 0.02 . . . . . . . . . . 5170 1 20 . 1 1 2 2 G H4' H 1 4.59 0.02 . . . . . . . . . . 5170 1 21 . 1 1 2 2 G H5' H 1 4.55 0.02 . . . . . . . . . . 5170 1 22 . 1 1 2 2 G H5'' H 1 4.35 0.02 . . . . . . . . . . 5170 1 23 . 1 1 2 2 G H8 H 1 7.65 0.02 . . . . . . . . . . 5170 1 24 . 1 1 2 2 G H1 H 1 13.44 0.02 . . . . . . . . . . 5170 1 25 . 1 1 2 2 G C1' C 13 93.24 0.05 . . . . . . . . . . 5170 1 26 . 1 1 2 2 G C2' C 13 75.58 0.05 . . . . . . . . . . 5170 1 27 . 1 1 2 2 G C3' C 13 73.17 0.05 . . . . . . . . . . 5170 1 28 . 1 1 2 2 G C4' C 13 82.80 0.05 . . . . . . . . . . 5170 1 29 . 1 1 2 2 G C5' C 13 66.49 0.05 . . . . . . . . . . 5170 1 30 . 1 1 2 2 G C6 C 13 137.44 0.05 . . . . . . . . . . 5170 1 31 . 1 1 2 2 G C5 C 13 166.63 0.05 . . . . . . . . . . 5170 1 32 . 1 1 2 2 G C2 C 13 145.75 0.05 . . . . . . . . . . 5170 1 33 . 1 1 3 3 C H1' H 1 5.62 0.02 . . . . . . . . . . 5170 1 34 . 1 1 3 3 C H2' H 1 4.47 0.02 . . . . . . . . . . 5170 1 35 . 1 1 3 3 C H3' H 1 4.50 0.02 . . . . . . . . . . 5170 1 36 . 1 1 3 3 C H4' H 1 4.49 0.02 . . . . . . . . . . 5170 1 37 . 1 1 3 3 C H5' H 1 4.59 0.02 . . . . . . . . . . 5170 1 38 . 1 1 3 3 C H5'' H 1 4.14 0.02 . . . . . . . . . . 5170 1 39 . 1 1 3 3 C H6 H 1 7.76 0.02 . . . . . . . . . . 5170 1 40 . 1 1 3 3 C H5 H 1 5.33 0.02 . . . . . . . . . . 5170 1 41 . 1 1 3 3 C H41 H 1 8.80 0.02 . . . . . . . . . . 5170 1 42 . 1 1 3 3 C C1' C 13 94.12 0.05 . . . . . . . . . . 5170 1 43 . 1 1 3 3 C C2' C 13 75.81 0.05 . . . . . . . . . . 5170 1 44 . 1 1 3 3 C C3' C 13 72.40 0.05 . . . . . . . . . . 5170 1 45 . 1 1 3 3 C C4' C 13 82.18 0.05 . . . . . . . . . . 5170 1 46 . 1 1 3 3 C C5' C 13 64.86 0.05 . . . . . . . . . . 5170 1 47 . 1 1 3 3 C C6 C 13 141.14 0.05 . . . . . . . . . . 5170 1 48 . 1 1 3 3 C C5 C 13 97.32 0.05 . . . . . . . . . . 5170 1 49 . 1 1 3 3 C C2 C 13 187.90 0.05 . . . . . . . . . . 5170 1 50 . 1 1 3 3 C N1 N 15 96.39 0.03 . . . . . . . . . . 5170 1 51 . 1 1 4 4 C H1' H 1 5.55 0.02 . . . . . . . . . . 5170 1 52 . 1 1 4 4 C H2' H 1 4.46 0.02 . . . . . . . . . . 5170 1 53 . 1 1 4 4 C H3' H 1 4.48 0.02 . . . . . . . . . . 5170 1 54 . 1 1 4 4 C H4' H 1 4.45 0.02 . . . . . . . . . . 5170 1 55 . 1 1 4 4 C H5' H 1 4.57 0.02 . . . . . . . . . . 5170 1 56 . 1 1 4 4 C H5'' H 1 4.11 0.02 . . . . . . . . . . 5170 1 57 . 1 1 4 4 C H6 H 1 7.80 0.02 . . . . . . . . . . 5170 1 58 . 1 1 4 4 C H5 H 1 5.59 0.02 . . . . . . . . . . 5170 1 59 . 1 1 4 4 C H41 H 1 8.69 0.02 . . . . . . . . . . 5170 1 60 . 1 1 4 4 C C1' C 13 94.49 0.05 . . . . . . . . . . 5170 1 61 . 1 1 4 4 C C2' C 13 75.50 0.05 . . . . . . . . . . 5170 1 62 . 1 1 4 4 C C3' C 13 72.47 0.05 . . . . . . . . . . 5170 1 63 . 1 1 4 4 C C4' C 13 82.18 0.05 . . . . . . . . . . 5170 1 64 . 1 1 4 4 C C5' C 13 65.02 0.05 . . . . . . . . . . 5170 1 65 . 1 1 4 4 C C6 C 13 141.48 0.05 . . . . . . . . . . 5170 1 66 . 1 1 4 4 C C5 C 13 98.59 0.05 . . . . . . . . . . 5170 1 67 . 1 1 4 4 C C2 C 13 187.75 0.05 . . . . . . . . . . 5170 1 68 . 1 1 4 4 C N1 N 15 95.52 0.03 . . . . . . . . . . 5170 1 69 . 1 1 5 5 C H1' H 1 5.54 0.02 . . . . . . . . . . 5170 1 70 . 1 1 5 5 C H2' H 1 4.40 0.02 . . . . . . . . . . 5170 1 71 . 1 1 5 5 C H3' H 1 4.49 0.02 . . . . . . . . . . 5170 1 72 . 1 1 5 5 C H4' H 1 4.43 0.02 . . . . . . . . . . 5170 1 73 . 1 1 5 5 C H5' H 1 4.58 0.02 . . . . . . . . . . 5170 1 74 . 1 1 5 5 C H5'' H 1 4.10 0.02 . . . . . . . . . . 5170 1 75 . 1 1 5 5 C H6 H 1 7.81 0.02 . . . . . . . . . . 5170 1 76 . 1 1 5 5 C H5 H 1 5.54 0.02 . . . . . . . . . . 5170 1 77 . 1 1 5 5 C H41 H 1 8.57 0.02 . . . . . . . . . . 5170 1 78 . 1 1 5 5 C C1' C 13 94.49 0.05 . . . . . . . . . . 5170 1 79 . 1 1 5 5 C C2' C 13 75.66 0.05 . . . . . . . . . . 5170 1 80 . 1 1 5 5 C C3' C 13 72.40 0.05 . . . . . . . . . . 5170 1 81 . 1 1 5 5 C C4' C 13 82.18 0.05 . . . . . . . . . . 5170 1 82 . 1 1 5 5 C C5' C 13 64.86 0.05 . . . . . . . . . . 5170 1 83 . 1 1 5 5 C C6 C 13 141.36 0.05 . . . . . . . . . . 5170 1 84 . 1 1 5 5 C C5 C 13 98.13 0.05 . . . . . . . . . . 5170 1 85 . 1 1 5 5 C C2 C 13 187.90 0.05 . . . . . . . . . . 5170 1 86 . 1 1 5 5 C N1 N 15 95.52 0.03 . . . . . . . . . . 5170 1 87 . 1 1 6 6 U H1' H 1 5.55 0.02 . . . . . . . . . . 5170 1 88 . 1 1 6 6 U H2' H 1 4.25 0.02 . . . . . . . . . . 5170 1 89 . 1 1 6 6 U H3' H 1 4.46 0.02 . . . . . . . . . . 5170 1 90 . 1 1 6 6 U H4' H 1 4.34 0.02 . . . . . . . . . . 5170 1 91 . 1 1 6 6 U H5' H 1 4.24 0.02 . . . . . . . . . . 5170 1 92 . 1 1 6 6 U H5'' H 1 4.03 0.02 . . . . . . . . . . 5170 1 93 . 1 1 6 6 U H6 H 1 7.71 0.02 . . . . . . . . . . 5170 1 94 . 1 1 6 6 U H5 H 1 5.48 0.02 . . . . . . . . . . 5170 1 95 . 1 1 6 6 U H3 H 1 13.68 0.02 . . . . . . . . . . 5170 1 96 . 1 1 6 6 U C1' C 13 92.63 0.05 . . . . . . . . . . 5170 1 97 . 1 1 6 6 U C2' C 13 75.50 0.05 . . . . . . . . . . 5170 1 98 . 1 1 6 6 U C3' C 13 75.50 0.05 . . . . . . . . . . 5170 1 99 . 1 1 6 6 U C4' C 13 84.51 0.05 . . . . . . . . . . 5170 1 100 . 1 1 6 6 U C5' C 13 66.96 0.05 . . . . . . . . . . 5170 1 101 . 1 1 6 6 U C6 C 13 141.95 0.05 . . . . . . . . . . 5170 1 102 . 1 1 6 6 U C5 C 13 104.17 0.05 . . . . . . . . . . 5170 1 103 . 1 1 6 6 U C2 C 13 183.20 0.05 . . . . . . . . . . 5170 1 104 . 1 1 6 6 U N3 N 15 158.96 0.03 . . . . . . . . . . 5170 1 105 . 1 1 7 7 U H1' H 1 5.76 0.02 . . . . . . . . . . 5170 1 106 . 1 1 7 7 U H2' H 1 4.48 0.02 . . . . . . . . . . 5170 1 107 . 1 1 7 7 U H3' H 1 4.53 0.02 . . . . . . . . . . 5170 1 108 . 1 1 7 7 U H4' H 1 4.40 0.02 . . . . . . . . . . 5170 1 109 . 1 1 7 7 U H5' H 1 4.50 0.02 . . . . . . . . . . 5170 1 110 . 1 1 7 7 U H5'' H 1 4.09 0.02 . . . . . . . . . . 5170 1 111 . 1 1 7 7 U H6 H 1 7.77 0.02 . . . . . . . . . . 5170 1 112 . 1 1 7 7 U H5 H 1 5.79 0.02 . . . . . . . . . . 5170 1 113 . 1 1 7 7 U C1' C 13 93.12 0.05 . . . . . . . . . . 5170 1 114 . 1 1 7 7 U C2' C 13 75.89 0.05 . . . . . . . . . . 5170 1 115 . 1 1 7 7 U C3' C 13 73.87 0.05 . . . . . . . . . . 5170 1 116 . 1 1 7 7 U C4' C 13 93.42 0.05 . . . . . . . . . . 5170 1 117 . 1 1 7 7 U C5' C 13 65.41 0.05 . . . . . . . . . . 5170 1 118 . 1 1 7 7 U C6 C 13 143.10 0.05 . . . . . . . . . . 5170 1 119 . 1 1 7 7 U C5 C 13 105.14 0.05 . . . . . . . . . . 5170 1 120 . 1 1 7 7 U C2 C 13 181.50 0.05 . . . . . . . . . . 5170 1 121 . 1 1 7 7 U N3 N 15 155.01 0.03 . . . . . . . . . . 5170 1 122 . 1 1 8 8 U H1' H 1 5.90 0.02 . . . . . . . . . . 5170 1 123 . 1 1 8 8 U H2' H 1 4.39 0.02 . . . . . . . . . . 5170 1 124 . 1 1 8 8 U H3' H 1 4.48 0.02 . . . . . . . . . . 5170 1 125 . 1 1 8 8 U H4' H 1 4.38 0.02 . . . . . . . . . . 5170 1 126 . 1 1 8 8 U H5' H 1 4.08 0.02 . . . . . . . . . . 5170 1 127 . 1 1 8 8 U H5'' H 1 3.99 0.02 . . . . . . . . . . 5170 1 128 . 1 1 8 8 U H6 H 1 7.78 0.02 . . . . . . . . . . 5170 1 129 . 1 1 8 8 U H5 H 1 5.88 0.02 . . . . . . . . . . 5170 1 130 . 1 1 8 8 U C1' C 13 89.52 0.05 . . . . . . . . . . 5170 1 131 . 1 1 8 8 U C2' C 13 75.35 0.05 . . . . . . . . . . 5170 1 132 . 1 1 8 8 U C3' C 13 78.07 0.05 . . . . . . . . . . 5170 1 133 . 1 1 8 8 U C4' C 13 86.22 0.05 . . . . . . . . . . 5170 1 134 . 1 1 8 8 U C5' C 13 67.97 0.05 . . . . . . . . . . 5170 1 135 . 1 1 8 8 U C6 C 13 143.62 0.05 . . . . . . . . . . 5170 1 136 . 1 1 8 8 U C5 C 13 105.84 0.05 . . . . . . . . . . 5170 1 137 . 1 1 8 8 U C2 C 13 179.57 0.05 . . . . . . . . . . 5170 1 138 . 1 1 8 8 U N3 N 15 154.93 0.03 . . . . . . . . . . 5170 1 139 . 1 1 9 9 U H1' H 1 5.55 0.02 . . . . . . . . . . 5170 1 140 . 1 1 9 9 U H2' H 1 4.18 0.02 . . . . . . . . . . 5170 1 141 . 1 1 9 9 U H3' H 1 4.52 0.02 . . . . . . . . . . 5170 1 142 . 1 1 9 9 U H4' H 1 3.99 0.02 . . . . . . . . . . 5170 1 143 . 1 1 9 9 U H5' H 1 3.97 0.02 . . . . . . . . . . 5170 1 144 . 1 1 9 9 U H5'' H 1 3.92 0.02 . . . . . . . . . . 5170 1 145 . 1 1 9 9 U H6 H 1 7.36 0.02 . . . . . . . . . . 5170 1 146 . 1 1 9 9 U H5 H 1 5.73 0.02 . . . . . . . . . . 5170 1 147 . 1 1 9 9 U H3 H 1 10.48 0.02 . . . . . . . . . . 5170 1 148 . 1 1 9 9 U C1' C 13 90.14 0.05 . . . . . . . . . . 5170 1 149 . 1 1 9 9 U C2' C 13 76.28 0.05 . . . . . . . . . . 5170 1 150 . 1 1 9 9 U C3' C 13 77.52 0.05 . . . . . . . . . . 5170 1 151 . 1 1 9 9 U C4' C 13 85.36 0.05 . . . . . . . . . . 5170 1 152 . 1 1 9 9 U C5' C 13 68.12 0.05 . . . . . . . . . . 5170 1 153 . 1 1 9 9 U C6 C 13 142.97 0.05 . . . . . . . . . . 5170 1 154 . 1 1 9 9 U C5 C 13 105.55 0.05 . . . . . . . . . . 5170 1 155 . 1 1 9 9 U C2 C 13 180.27 0.05 . . . . . . . . . . 5170 1 156 . 1 1 9 9 U N3 N 15 154.79 0.03 . . . . . . . . . . 5170 1 157 . 1 1 10 10 C H1' H 1 6.08 0.02 . . . . . . . . . . 5170 1 158 . 1 1 10 10 C H2' H 1 4.47 0.02 . . . . . . . . . . 5170 1 159 . 1 1 10 10 C H3' H 1 4.59 0.02 . . . . . . . . . . 5170 1 160 . 1 1 10 10 C H4' H 1 4.60 0.02 . . . . . . . . . . 5170 1 161 . 1 1 10 10 C H5' H 1 4.27 0.02 . . . . . . . . . . 5170 1 162 . 1 1 10 10 C H5'' H 1 4.15 0.02 . . . . . . . . . . 5170 1 163 . 1 1 10 10 C H6 H 1 7.88 0.02 . . . . . . . . . . 5170 1 164 . 1 1 10 10 C H5 H 1 6.00 0.02 . . . . . . . . . . 5170 1 165 . 1 1 10 10 C H41 H 1 7.16 0.02 . . . . . . . . . . 5170 1 166 . 1 1 10 10 C C1' C 13 91.26 0.05 . . . . . . . . . . 5170 1 167 . 1 1 10 10 C C2' C 13 76.20 0.05 . . . . . . . . . . 5170 1 168 . 1 1 10 10 C C3' C 13 76.82 0.05 . . . . . . . . . . 5170 1 169 . 1 1 10 10 C C4' C 13 84.59 0.05 . . . . . . . . . . 5170 1 170 . 1 1 10 10 C C5' C 13 67.97 0.05 . . . . . . . . . . 5170 1 171 . 1 1 10 10 C C6 C 13 143.56 0.05 . . . . . . . . . . 5170 1 172 . 1 1 10 10 C C5 C 13 99.45 0.05 . . . . . . . . . . 5170 1 173 . 1 1 10 10 C C2 C 13 187.13 0.05 . . . . . . . . . . 5170 1 174 . 1 1 10 10 C N1 N 15 91.76 0.03 . . . . . . . . . . 5170 1 175 . 1 1 11 11 A H1' H 1 6.00 0.02 . . . . . . . . . . 5170 1 176 . 1 1 11 11 A H2' H 1 4.81 0.02 . . . . . . . . . . 5170 1 177 . 1 1 11 11 A H3' H 1 4.66 0.02 . . . . . . . . . . 5170 1 178 . 1 1 11 11 A H4' H 1 4.61 0.02 . . . . . . . . . . 5170 1 179 . 1 1 11 11 A H5' H 1 4.44 0.02 . . . . . . . . . . 5170 1 180 . 1 1 11 11 A H5'' H 1 4.29 0.02 . . . . . . . . . . 5170 1 181 . 1 1 11 11 A H8 H 1 8.37 0.02 . . . . . . . . . . 5170 1 182 . 1 1 11 11 A H2 H 1 7.63 0.02 . . . . . . . . . . 5170 1 183 . 1 1 11 11 A C1' C 13 93.12 0.05 . . . . . . . . . . 5170 1 184 . 1 1 11 11 A C2' C 13 75.74 0.05 . . . . . . . . . . 5170 1 185 . 1 1 11 11 A C3' C 13 74.49 0.05 . . . . . . . . . . 5170 1 186 . 1 1 11 11 A C4' C 13 83.19 0.05 . . . . . . . . . . 5170 1 187 . 1 1 11 11 A C5' C 13 67.19 0.05 . . . . . . . . . . 5170 1 188 . 1 1 11 11 A C6 C 13 140.86 0.05 . . . . . . . . . . 5170 1 189 . 1 1 11 11 A C5 C 13 153.63 0.05 . . . . . . . . . . 5170 1 190 . 1 1 11 11 A C2 C 13 167.71 0.05 . . . . . . . . . . 5170 1 191 . 1 1 11 11 A N1 N 15 174.45 0.03 . . . . . . . . . . 5170 1 192 . 1 1 11 11 A N3 N 15 166.79 0.03 . . . . . . . . . . 5170 1 193 . 1 1 12 12 G H1' H 1 5.75 0.02 . . . . . . . . . . 5170 1 194 . 1 1 12 12 G H2' H 1 4.63 0.02 . . . . . . . . . . 5170 1 195 . 1 1 12 12 G H3' H 1 4.52 0.02 . . . . . . . . . . 5170 1 196 . 1 1 12 12 G H4' H 1 4.50 0.02 . . . . . . . . . . 5170 1 197 . 1 1 12 12 G H5' H 1 4.52 0.02 . . . . . . . . . . 5170 1 198 . 1 1 12 12 G H5'' H 1 4.18 0.02 . . . . . . . . . . 5170 1 199 . 1 1 12 12 G H8 H 1 7.42 0.02 . . . . . . . . . . 5170 1 200 . 1 1 12 12 G H21 H 1 8.50 0.02 . . . . . . . . . . 5170 1 201 . 1 1 12 12 G H1 H 1 12.57 0.02 . . . . . . . . . . 5170 1 202 . 1 1 12 12 G C1' C 13 92.75 0.05 . . . . . . . . . . 5170 1 203 . 1 1 12 12 G C2' C 13 75.74 0.05 . . . . . . . . . . 5170 1 204 . 1 1 12 12 G C3' C 13 73.25 0.05 . . . . . . . . . . 5170 1 205 . 1 1 12 12 G C4' C 13 82.26 0.05 . . . . . . . . . . 5170 1 206 . 1 1 12 12 G C5' C 13 66.18 0.05 . . . . . . . . . . 5170 1 207 . 1 1 12 12 G C6 C 13 136.76 0.05 . . . . . . . . . . 5170 1 208 . 1 1 12 12 G C5 C 13 167.24 0.05 . . . . . . . . . . 5170 1 209 . 1 1 12 12 G C2 C 13 144.41 0.05 . . . . . . . . . . 5170 1 210 . 1 1 12 12 G N3 N 15 84.73 0.03 . . . . . . . . . . 5170 1 211 . 1 1 13 13 G H1' H 1 5.84 0.02 . . . . . . . . . . 5170 1 212 . 1 1 13 13 G H2' H 1 4.66 0.02 . . . . . . . . . . 5170 1 213 . 1 1 13 13 G H3' H 1 4.53 0.02 . . . . . . . . . . 5170 1 214 . 1 1 13 13 G H4' H 1 4.52 0.02 . . . . . . . . . . 5170 1 215 . 1 1 13 13 G H5' H 1 4.53 0.02 . . . . . . . . . . 5170 1 216 . 1 1 13 13 G H5'' H 1 4.11 0.02 . . . . . . . . . . 5170 1 217 . 1 1 13 13 G H8 H 1 7.25 0.02 . . . . . . . . . . 5170 1 218 . 1 1 13 13 G H21 H 1 8.70 0.02 . . . . . . . . . . 5170 1 219 . 1 1 13 13 G H1 H 1 12.57 0.02 . . . . . . . . . . 5170 1 220 . 1 1 13 13 G C1' C 13 93.00 0.05 . . . . . . . . . . 5170 1 221 . 1 1 13 13 G C2' C 13 75.73 0.05 . . . . . . . . . . 5170 1 222 . 1 1 13 13 G C3' C 13 73.09 0.05 . . . . . . . . . . 5170 1 223 . 1 1 13 13 G C4' C 13 82.18 0.05 . . . . . . . . . . 5170 1 224 . 1 1 13 13 G C5' C 13 65.72 0.05 . . . . . . . . . . 5170 1 225 . 1 1 13 13 G C6 C 13 136.45 0.05 . . . . . . . . . . 5170 1 226 . 1 1 13 13 G C5 C 13 166.63 0.05 . . . . . . . . . . 5170 1 227 . 1 1 13 13 G C2 C 13 145.01 0.05 . . . . . . . . . . 5170 1 228 . 1 1 13 13 G N3 N 15 84.63 0.03 . . . . . . . . . . 5170 1 229 . 1 1 14 14 G H1' H 1 5.82 0.02 . . . . . . . . . . 5170 1 230 . 1 1 14 14 G H2' H 1 4.05 0.02 . . . . . . . . . . 5170 1 231 . 1 1 14 14 G H3' H 1 4.20 0.02 . . . . . . . . . . 5170 1 232 . 1 1 14 14 G H4' H 1 4.19 0.02 . . . . . . . . . . 5170 1 233 . 1 1 14 14 G H5' H 1 4.53 0.02 . . . . . . . . . . 5170 1 234 . 1 1 14 14 G H5'' H 1 4.06 0.02 . . . . . . . . . . 5170 1 235 . 1 1 14 14 G H8 H 1 7.26 0.02 . . . . . . . . . . 5170 1 236 . 1 1 14 14 G H21 H 1 8.58 0.02 . . . . . . . . . . 5170 1 237 . 1 1 14 14 G H1 H 1 13.08 0.02 . . . . . . . . . . 5170 1 238 . 1 1 14 14 G C1' C 13 93.12 0.05 . . . . . . . . . . 5170 1 239 . 1 1 14 14 G C2' C 13 77.83 0.05 . . . . . . . . . . 5170 1 240 . 1 1 14 14 G C3' C 13 69.83 0.05 . . . . . . . . . . 5170 1 241 . 1 1 14 14 G C4' C 13 83.50 0.05 . . . . . . . . . . 5170 1 242 . 1 1 14 14 G C5' C 13 65.33 0.05 . . . . . . . . . . 5170 1 243 . 1 1 14 14 G C6 C 13 136.45 0.05 . . . . . . . . . . 5170 1 244 . 1 1 14 14 G C5 C 13 166.24 0.05 . . . . . . . . . . 5170 1 245 . 1 1 14 14 G C2 C 13 146.03 0.05 . . . . . . . . . . 5170 1 246 . 1 1 14 14 G N3 N 15 84.63 0.03 . . . . . . . . . . 5170 1 247 . 1 1 15 15 C H1' H 1 5.82 0.02 . . . . . . . . . . 5170 1 248 . 1 1 15 15 C H2' H 1 4.57 0.02 . . . . . . . . . . 5170 1 249 . 1 1 15 15 C H3' H 1 4.50 0.02 . . . . . . . . . . 5170 1 250 . 1 1 15 15 C H4' H 1 4.51 0.02 . . . . . . . . . . 5170 1 251 . 1 1 15 15 C H5' H 1 4.52 0.02 . . . . . . . . . . 5170 1 252 . 1 1 15 15 C H5'' H 1 4.08 0.02 . . . . . . . . . . 5170 1 253 . 1 1 15 15 C H6 H 1 7.67 0.02 . . . . . . . . . . 5170 1 254 . 1 1 15 15 C H5 H 1 5.26 0.02 . . . . . . . . . . 5170 1 255 . 1 1 15 15 C H41 H 1 8.77 0.02 . . . . . . . . . . 5170 1 256 . 1 1 15 15 C C1' C 13 94.49 0.05 . . . . . . . . . . 5170 1 257 . 1 1 15 15 C C2' C 13 75.74 0.05 . . . . . . . . . . 5170 1 258 . 1 1 15 15 C C3' C 13 72.24 0.05 . . . . . . . . . . 5170 1 259 . 1 1 15 15 C C4' C 13 82.18 0.05 . . . . . . . . . . 5170 1 260 . 1 1 15 15 C C5' C 13 64.79 0.05 . . . . . . . . . . 5170 1 261 . 1 1 15 15 C C6 C 13 141.11 0.05 . . . . . . . . . . 5170 1 262 . 1 1 15 15 C C5 C 13 98.59 0.05 . . . . . . . . . . 5170 1 263 . 1 1 15 15 C C2 C 13 187.90 0.05 . . . . . . . . . . 5170 1 264 . 1 1 15 15 C N1 N 15 96.39 0.03 . . . . . . . . . . 5170 1 265 . 1 1 16 16 C H1' H 1 5.59 0.02 . . . . . . . . . . 5170 1 266 . 1 1 16 16 C H2' H 1 4.36 0.02 . . . . . . . . . . 5170 1 267 . 1 1 16 16 C H3' H 1 4.46 0.02 . . . . . . . . . . 5170 1 268 . 1 1 16 16 C H4' H 1 4.44 0.02 . . . . . . . . . . 5170 1 269 . 1 1 16 16 C H5' H 1 4.58 0.02 . . . . . . . . . . 5170 1 270 . 1 1 16 16 C H5'' H 1 4.07 0.02 . . . . . . . . . . 5170 1 271 . 1 1 16 16 C H6 H 1 7.73 0.02 . . . . . . . . . . 5170 1 272 . 1 1 16 16 C H5 H 1 5.61 0.02 . . . . . . . . . . 5170 1 273 . 1 1 16 16 C H41 H 1 8.50 0.02 . . . . . . . . . . 5170 1 274 . 1 1 16 16 C C1' C 13 93.25 0.05 . . . . . . . . . . 5170 1 275 . 1 1 16 16 C C2' C 13 75.50 0.05 . . . . . . . . . . 5170 1 276 . 1 1 16 16 C C3' C 13 73.02 0.05 . . . . . . . . . . 5170 1 277 . 1 1 16 16 C C4' C 13 82.64 0.05 . . . . . . . . . . 5170 1 278 . 1 1 16 16 C C5' C 13 65.64 0.05 . . . . . . . . . . 5170 1 279 . 1 1 16 16 C C6 C 13 141.76 0.05 . . . . . . . . . . 5170 1 280 . 1 1 16 16 C C5 C 13 99.45 0.05 . . . . . . . . . . 5170 1 281 . 1 1 16 16 C C2 C 13 189.36 0.05 . . . . . . . . . . 5170 1 stop_ save_