data_5553 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5553 _Entry.Title ; Solution structure of influenza A virus C4 promoter ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-10-10 _Entry.Accession_date 2002-10-10 _Entry.Last_release_date 2003-03-14 _Entry.Original_release_date 2003-03-14 _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 M.-K. Lee . . . 5553 2 S.-H. Bae . . . 5553 3 C.-J. Park . . . 5553 4 H.-K. Cheong . . . 5553 5 C. Cheong . . . 5553 6 B.-S. Choi . . . 5553 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5553 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 5553 '15N chemical shifts' 11 5553 '31P chemical shifts' 18 5553 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 . . 2003-03-14 2002-10-10 original author . 5553 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1MFY 'BMRB Entry Tracking System' 5553 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5553 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22470239 _Citation.DOI . _Citation.PubMed_ID 12582241 _Citation.Full_citation . _Citation.Title ; A Single-nucleotide Natural Variation (U4 to C4) in an Influenza A Virus Promoter Exhibits a Large Structural Change: Implications for Differential Viral RNA Synthesis by RNA-dependent RNA Polymerase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1216 _Citation.Page_last 1223 _Citation.Year 2003 _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 M.-K. Lee . . . 5553 1 2 S.-H. Bae . . . 5553 1 3 C.-J. Park . . . 5553 1 4 H.-K. Cheong . . . 5553 1 5 C. Cheong . . . 5553 1 6 B.-S. Choi . . . 5553 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID C4 5553 1 'Influenza A virus promoter' 5553 1 'internal loop' 5553 1 'natural variant' 5553 1 'single adenine bulge' 5553 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_C4_promoter _Assembly.Sf_category assembly _Assembly.Sf_framecode system_C4_promoter _Assembly.Entry_ID 5553 _Assembly.ID 1 _Assembly.Name 'C4 promoter of influneza A virus' _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 5553 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 'C4 promoter of influneza A virus' 1 $C4_promoter . . . . . . . . . 5553 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 1MFY . . . . . . 5553 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'C4 promoter of influneza A virus' abbreviation 5553 1 'C4 promoter of influneza A virus' system 5553 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C4_promoter _Entity.Sf_category entity _Entity.Sf_framecode C4_promoter _Entity.Entry_ID 5553 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'C4 promoter of influneza A virus' _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 ; AGUAGAAACAAGGCUUCGGC CUGCUUUCGCU ; _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 31 _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 'C4 promoter of influneza A virus' abbreviation 5553 1 'C4 promoter of influneza A virus' common 5553 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 . A . 5553 1 2 . G . 5553 1 3 . U . 5553 1 4 . A . 5553 1 5 . G . 5553 1 6 . A . 5553 1 7 . A . 5553 1 8 . A . 5553 1 9 . C . 5553 1 10 . A . 5553 1 11 . A . 5553 1 12 . G . 5553 1 13 . G . 5553 1 14 . C . 5553 1 15 . U . 5553 1 16 . U . 5553 1 17 . C . 5553 1 18 . G . 5553 1 19 . G . 5553 1 20 . C . 5553 1 21 . C . 5553 1 22 . U . 5553 1 23 . G . 5553 1 24 . C . 5553 1 25 . U . 5553 1 26 . U . 5553 1 27 . U . 5553 1 28 . C . 5553 1 29 . G . 5553 1 30 . C . 5553 1 31 . U . 5553 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 . A 1 1 5553 1 . G 2 2 5553 1 . U 3 3 5553 1 . A 4 4 5553 1 . G 5 5 5553 1 . A 6 6 5553 1 . A 7 7 5553 1 . A 8 8 5553 1 . C 9 9 5553 1 . A 10 10 5553 1 . A 11 11 5553 1 . G 12 12 5553 1 . G 13 13 5553 1 . C 14 14 5553 1 . U 15 15 5553 1 . U 16 16 5553 1 . C 17 17 5553 1 . G 18 18 5553 1 . G 19 19 5553 1 . C 20 20 5553 1 . C 21 21 5553 1 . U 22 22 5553 1 . G 23 23 5553 1 . C 24 24 5553 1 . U 25 25 5553 1 . U 26 26 5553 1 . U 27 27 5553 1 . C 28 28 5553 1 . G 29 29 5553 1 . C 30 30 5553 1 . U 31 31 5553 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 5553 _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 $C4_promoter . 197911 virus . 'Influenzavirus A' 'Influenzavirus A' . . Viruses . 'Influenzavirus A' . . . . . . . . . . . . . . . . . . . . . . 5553 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 5553 _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 $C4_promoter . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5553 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5553 _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 'C4 promoter of influneza A virus' . . . 1 $C4_promoter . . 1 . . mM . . . . 5553 1 2 H2O . . . . . . . 90 . . % . . . . 5553 1 3 D2O . . . . . . . 10 . . % . . . . 5553 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5553 _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 'C4 promoter of influneza A virus' . . . 1 $C4_promoter . . 1 . . mM . . . . 5553 2 2 D2O . . . . . . . 99.96 . . % . . . . 5553 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5553 _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 'C4 promoter of influneza A virus' '[U-13C; U-15N]' . . 1 $C4_promoter . . 1 . . mM . . . . 5553 3 2 H2O . . . . . . . 90 . . % . . . . 5553 3 3 D2O . . . . . . . 10 . . % . . . . 5553 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 5553 _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 'C4 promoter of influneza A virus' '[U-13C; U-15N]' . . 1 $C4_promoter . . 1 . . mM . . . . 5553 4 2 D2O . . . . . . . 99.96 . . % . . . . 5553 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 5553 _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 . . n/a 5553 1 temperature . . . 5553 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5553 _Software.ID 1 _Software.Name CNS _Software.Version 1.0 _Software.Details 'Brunger et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5553 1 'structure solution' 5553 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5553 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.1 _Software.Details 'Delaglio et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5553 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 5553 _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_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5553 _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 Varian INOVA . 600 . . . 5553 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 5553 _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 NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5553 1 2 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5553 1 3 '3D HCCH-COSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5553 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 5553 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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 5553 _NMR_spec_expt.ID 2 _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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5553 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D HCCH-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_ #################### # 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 5553 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5553 1 H 1 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5553 1 N 15 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5553 1 P 31 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5553 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 5553 _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 . . 3 $sample_3 . 5553 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 A H1' H 1 6.048 0.000 . . . . . . . . . . 5553 1 2 . 1 1 1 1 A H2 H 1 7.985 0.000 . . . . . . . . . . 5553 1 3 . 1 1 1 1 A C2 C 13 139.585 0.000 . . . . . . . . . . 5553 1 4 . 1 1 1 1 A C8 C 13 126.620 0.000 . . . . . . . . . . 5553 1 5 . 1 1 1 1 A H2' H 1 4.827 0.000 . . . . . . . . . . 5553 1 6 . 1 1 1 1 A H3' H 1 4.649 0.002 . . . . . . . . . . 5553 1 7 . 1 1 1 1 A H4' H 1 4.703 0.000 . . . . . . . . . . 5553 1 8 . 1 1 1 1 A H8 H 1 8.253 0.003 . . . . . . . . . . 5553 1 9 . 1 1 2 2 G H8 H 1 7.786 0.001 . . . . . . . . . . 5553 1 10 . 1 1 2 2 G C8 C 13 123.446 0.000 . . . . . . . . . . 5553 1 11 . 1 1 2 2 G H1' H 1 5.679 0.000 . . . . . . . . . . 5553 1 12 . 1 1 2 2 G H2' H 1 4.743 0.000 . . . . . . . . . . 5553 1 13 . 1 1 2 2 G H4' H 1 4.462 0.000 . . . . . . . . . . 5553 1 14 . 1 1 3 3 U H1' H 1 5.883 0.000 . . . . . . . . . . 5553 1 15 . 1 1 3 3 U H2' H 1 4.361 0.001 . . . . . . . . . . 5553 1 16 . 1 1 3 3 U H3' H 1 4.644 0.001 . . . . . . . . . . 5553 1 17 . 1 1 3 3 U H4' H 1 4.479 0.001 . . . . . . . . . . 5553 1 18 . 1 1 3 3 U H5 H 1 5.703 0.002 . . . . . . . . . . 5553 1 19 . 1 1 3 3 U H6 H 1 7.725 0.001 . . . . . . . . . . 5553 1 20 . 1 1 3 3 U C6 C 13 128.902 0.000 . . . . . . . . . . 5553 1 21 . 1 1 3 3 U N3 N 15 160.245 0.000 . . . . . . . . . . 5553 1 22 . 1 1 3 3 U P P 31 -3.824 0.000 . . . . . . . . . . 5553 1 23 . 1 1 4 4 A H2 H 1 8.123 0.000 . . . . . . . . . . 5553 1 24 . 1 1 4 4 A C2 C 13 140.468 0.000 . . . . . . . . . . 5553 1 25 . 1 1 4 4 A P P 31 -3.812 0.156 . . . . . . . . . . 5553 1 26 . 1 1 5 5 G H1 H 1 12.052 0.004 . . . . . . . . . . 5553 1 27 . 1 1 5 5 G H1' H 1 5.810 0.003 . . . . . . . . . . 5553 1 28 . 1 1 5 5 G H2' H 1 4.684 0.001 . . . . . . . . . . 5553 1 29 . 1 1 5 5 G H4' H 1 4.616 0.002 . . . . . . . . . . 5553 1 30 . 1 1 5 5 G H5' H 1 3.826 0.000 . . . . . . . . . . 5553 1 31 . 1 1 5 5 G C8 C 13 127.920 0.000 . . . . . . . . . . 5553 1 32 . 1 1 5 5 G H5'' H 1 3.762 0.000 . . . . . . . . . . 5553 1 33 . 1 1 5 5 G H8 H 1 8.186 0.000 . . . . . . . . . . 5553 1 34 . 1 1 5 5 G N1 N 15 146.537 0.000 . . . . . . . . . . 5553 1 35 . 1 1 6 6 A H61 H 1 6.706 0.007 . . . . . . . . . . 5553 1 36 . 1 1 6 6 A H62 H 1 7.736 0.003 . . . . . . . . . . 5553 1 37 . 1 1 6 6 A C2 C 13 137.906 0.000 . . . . . . . . . . 5553 1 38 . 1 1 6 6 A C8 C 13 124.528 0.000 . . . . . . . . . . 5553 1 39 . 1 1 6 6 A H1' H 1 5.903 0.001 . . . . . . . . . . 5553 1 40 . 1 1 6 6 A H2 H 1 7.127 0.000 . . . . . . . . . . 5553 1 41 . 1 1 6 6 A H2' H 1 4.608 0.001 . . . . . . . . . . 5553 1 42 . 1 1 6 6 A H3' H 1 4.543 0.001 . . . . . . . . . . 5553 1 43 . 1 1 6 6 A H4' H 1 4.674 0.002 . . . . . . . . . . 5553 1 44 . 1 1 6 6 A H5' H 1 4.492 0.001 . . . . . . . . . . 5553 1 45 . 1 1 6 6 A H8 H 1 7.750 0.000 . . . . . . . . . . 5553 1 46 . 1 1 7 7 A H61 H 1 6.743 0.001 . . . . . . . . . . 5553 1 47 . 1 1 7 7 A H62 H 1 7.915 0.007 . . . . . . . . . . 5553 1 48 . 1 1 7 7 A HO2' H 1 6.747 0.000 . . . . . . . . . . 5553 1 49 . 1 1 7 7 A C2 C 13 137.976 0.000 . . . . . . . . . . 5553 1 50 . 1 1 7 7 A C8 C 13 124.026 0.000 . . . . . . . . . . 5553 1 51 . 1 1 7 7 A H1' H 1 5.810 0.000 . . . . . . . . . . 5553 1 52 . 1 1 7 7 A H2 H 1 7.285 0.000 . . . . . . . . . . 5553 1 53 . 1 1 7 7 A H2' H 1 4.630 0.001 . . . . . . . . . . 5553 1 54 . 1 1 7 7 A H3' H 1 4.546 0.002 . . . . . . . . . . 5553 1 55 . 1 1 7 7 A H4' H 1 4.488 0.000 . . . . . . . . . . 5553 1 56 . 1 1 7 7 A H8 H 1 7.608 0.001 . . . . . . . . . . 5553 1 57 . 1 1 8 8 A C2 C 13 138.602 0.000 . . . . . . . . . . 5553 1 58 . 1 1 8 8 A C8 C 13 123.676 0.000 . . . . . . . . . . 5553 1 59 . 1 1 8 8 A P P 31 -4.035 0.000 . . . . . . . . . . 5553 1 60 . 1 1 8 8 A H1' H 1 5.676 0.001 . . . . . . . . . . 5553 1 61 . 1 1 8 8 A H2 H 1 7.804 0.000 . . . . . . . . . . 5553 1 62 . 1 1 8 8 A H2' H 1 4.531 0.001 . . . . . . . . . . 5553 1 63 . 1 1 8 8 A H4' H 1 4.268 0.000 . . . . . . . . . . 5553 1 64 . 1 1 8 8 A H8 H 1 7.408 0.000 . . . . . . . . . . 5553 1 65 . 1 1 9 9 C P P 31 -3.889 0.000 . . . . . . . . . . 5553 1 66 . 1 1 9 9 C H1' H 1 5.172 0.001 . . . . . . . . . . 5553 1 67 . 1 1 9 9 C H2' H 1 4.117 0.001 . . . . . . . . . . 5553 1 68 . 1 1 9 9 C H3' H 1 4.390 0.000 . . . . . . . . . . 5553 1 69 . 1 1 9 9 C H4' H 1 4.325 0.000 . . . . . . . . . . 5553 1 70 . 1 1 9 9 C H5 H 1 5.202 0.001 . . . . . . . . . . 5553 1 71 . 1 1 9 9 C H5' H 1 4.487 0.000 . . . . . . . . . . 5553 1 72 . 1 1 9 9 C H5'' H 1 4.269 0.000 . . . . . . . . . . 5553 1 73 . 1 1 9 9 C H6 H 1 7.350 0.000 . . . . . . . . . . 5553 1 74 . 1 1 10 10 A C2 C 13 139.460 0.000 . . . . . . . . . . 5553 1 75 . 1 1 10 10 A C8 C 13 125.791 0.000 . . . . . . . . . . 5553 1 76 . 1 1 10 10 A H1' H 1 5.851 0.000 . . . . . . . . . . 5553 1 77 . 1 1 10 10 A H2 H 1 7.567 0.000 . . . . . . . . . . 5553 1 78 . 1 1 10 10 A H2' H 1 4.562 0.001 . . . . . . . . . . 5553 1 79 . 1 1 10 10 A H3' H 1 4.607 0.000 . . . . . . . . . . 5553 1 80 . 1 1 10 10 A H4' H 1 4.480 0.000 . . . . . . . . . . 5553 1 81 . 1 1 10 10 A H5' H 1 4.408 0.000 . . . . . . . . . . 5553 1 82 . 1 1 10 10 A H8 H 1 7.979 0.001 . . . . . . . . . . 5553 1 83 . 1 1 11 11 A C2 C 13 138.553 0.000 . . . . . . . . . . 5553 1 84 . 1 1 11 11 A C8 C 13 125.233 0.000 . . . . . . . . . . 5553 1 85 . 1 1 11 11 A P P 31 -4.049 0.000 . . . . . . . . . . 5553 1 86 . 1 1 11 11 A H1' H 1 5.764 0.003 . . . . . . . . . . 5553 1 87 . 1 1 11 11 A H2 H 1 7.597 0.001 . . . . . . . . . . 5553 1 88 . 1 1 11 11 A H2' H 1 4.672 0.001 . . . . . . . . . . 5553 1 89 . 1 1 11 11 A H3' H 1 4.618 0.001 . . . . . . . . . . 5553 1 90 . 1 1 11 11 A H4' H 1 4.488 0.001 . . . . . . . . . . 5553 1 91 . 1 1 11 11 A H5' H 1 4.408 0.000 . . . . . . . . . . 5553 1 92 . 1 1 11 11 A H5'' H 1 4.212 0.000 . . . . . . . . . . 5553 1 93 . 1 1 11 11 A H8 H 1 8.072 0.004 . . . . . . . . . . 5553 1 94 . 1 1 12 12 G H1 H 1 12.742 0.005 . . . . . . . . . . 5553 1 95 . 1 1 12 12 G C8 C 13 121.193 0.000 . . . . . . . . . . 5553 1 96 . 1 1 12 12 G N1 N 15 147.419 0.000 . . . . . . . . . . 5553 1 97 . 1 1 12 12 G H1' H 1 5.519 0.001 . . . . . . . . . . 5553 1 98 . 1 1 12 12 G H2' H 1 4.530 0.001 . . . . . . . . . . 5553 1 99 . 1 1 12 12 G H3' H 1 4.371 0.002 . . . . . . . . . . 5553 1 100 . 1 1 12 12 G H4' H 1 4.330 0.000 . . . . . . . . . . 5553 1 101 . 1 1 12 12 G H5' H 1 4.121 0.000 . . . . . . . . . . 5553 1 102 . 1 1 12 12 G H8 H 1 7.162 0.002 . . . . . . . . . . 5553 1 103 . 1 1 13 13 G H1 H 1 13.406 0.003 . . . . . . . . . . 5553 1 104 . 1 1 13 13 G C8 C 13 121.153 0.000 . . . . . . . . . . 5553 1 105 . 1 1 13 13 G N1 N 15 148.606 0.000 . . . . . . . . . . 5553 1 106 . 1 1 13 13 G H1' H 1 5.803 0.001 . . . . . . . . . . 5553 1 107 . 1 1 13 13 G H2' H 1 4.527 0.000 . . . . . . . . . . 5553 1 108 . 1 1 13 13 G H3' H 1 4.497 0.000 . . . . . . . . . . 5553 1 109 . 1 1 13 13 G H4' H 1 4.457 0.000 . . . . . . . . . . 5553 1 110 . 1 1 13 13 G H5' H 1 4.285 0.000 . . . . . . . . . . 5553 1 111 . 1 1 13 13 G H5'' H 1 4.066 0.001 . . . . . . . . . . 5553 1 112 . 1 1 13 13 G H8 H 1 7.339 0.001 . . . . . . . . . . 5553 1 113 . 1 1 14 14 C H41 H 1 7.026 0.003 . . . . . . . . . . 5553 1 114 . 1 1 14 14 C H42 H 1 8.634 0.003 . . . . . . . . . . 5553 1 115 . 1 1 14 14 C P P 31 -4.195 0.000 . . . . . . . . . . 5553 1 116 . 1 1 14 14 C H1' H 1 5.512 0.000 . . . . . . . . . . 5553 1 117 . 1 1 14 14 C H2' H 1 4.523 0.001 . . . . . . . . . . 5553 1 118 . 1 1 14 14 C H3' H 1 4.221 0.001 . . . . . . . . . . 5553 1 119 . 1 1 14 14 C H4' H 1 4.428 0.000 . . . . . . . . . . 5553 1 120 . 1 1 14 14 C H5 H 1 5.205 0.001 . . . . . . . . . . 5553 1 121 . 1 1 14 14 C H5' H 1 4.408 0.000 . . . . . . . . . . 5553 1 122 . 1 1 14 14 C H5'' H 1 4.228 0.002 . . . . . . . . . . 5553 1 123 . 1 1 14 14 C H6 H 1 7.395 0.001 . . . . . . . . . . 5553 1 124 . 1 1 15 15 U HO2' H 1 6.679 0.005 . . . . . . . . . . 5553 1 125 . 1 1 15 15 U C6 C 13 125.749 0.000 . . . . . . . . . . 5553 1 126 . 1 1 15 15 U N3 N 15 160.170 0.000 . . . . . . . . . . 5553 1 127 . 1 1 15 15 U P P 31 -4.312 0.000 . . . . . . . . . . 5553 1 128 . 1 1 15 15 U H1' H 1 5.682 0.001 . . . . . . . . . . 5553 1 129 . 1 1 15 15 U H2' H 1 3.807 0.001 . . . . . . . . . . 5553 1 130 . 1 1 15 15 U H3' H 1 4.529 0.003 . . . . . . . . . . 5553 1 131 . 1 1 15 15 U H4' H 1 4.374 0.000 . . . . . . . . . . 5553 1 132 . 1 1 15 15 U H5 H 1 5.715 0.001 . . . . . . . . . . 5553 1 133 . 1 1 15 15 U H5'' H 1 4.089 0.003 . . . . . . . . . . 5553 1 134 . 1 1 15 15 U H6 H 1 7.772 0.002 . . . . . . . . . . 5553 1 135 . 1 1 16 16 U C6 C 13 129.724 0.000 . . . . . . . . . . 5553 1 136 . 1 1 16 16 U N3 N 15 158.343 0.000 . . . . . . . . . . 5553 1 137 . 1 1 16 16 U P P 31 -3.559 0.001 . . . . . . . . . . 5553 1 138 . 1 1 16 16 U H1' H 1 6.107 0.001 . . . . . . . . . . 5553 1 139 . 1 1 16 16 U H2' H 1 4.691 0.001 . . . . . . . . . . 5553 1 140 . 1 1 16 16 U H3' H 1 4.019 0.002 . . . . . . . . . . 5553 1 141 . 1 1 16 16 U H4' H 1 4.482 0.001 . . . . . . . . . . 5553 1 142 . 1 1 16 16 U H5 H 1 5.859 0.002 . . . . . . . . . . 5553 1 143 . 1 1 16 16 U H5'' H 1 4.237 0.001 . . . . . . . . . . 5553 1 144 . 1 1 16 16 U H6 H 1 8.030 0.002 . . . . . . . . . . 5553 1 145 . 1 1 17 17 C H1' H 1 5.965 0.002 . . . . . . . . . . 5553 1 146 . 1 1 17 17 C H2' H 1 4.099 0.001 . . . . . . . . . . 5553 1 147 . 1 1 17 17 C H3' H 1 4.476 0.000 . . . . . . . . . . 5553 1 148 . 1 1 17 17 C H4' H 1 3.791 0.002 . . . . . . . . . . 5553 1 149 . 1 1 17 17 C H5 H 1 6.135 0.002 . . . . . . . . . . 5553 1 150 . 1 1 17 17 C H5' H 1 3.603 0.002 . . . . . . . . . . 5553 1 151 . 1 1 17 17 C H5'' H 1 2.705 0.001 . . . . . . . . . . 5553 1 152 . 1 1 17 17 C H6 H 1 7.694 0.001 . . . . . . . . . . 5553 1 153 . 1 1 17 17 C H41 H 1 7.160 0.006 . . . . . . . . . . 5553 1 154 . 1 1 17 17 C H42 H 1 6.434 0.005 . . . . . . . . . . 5553 1 155 . 1 1 17 17 C P P 31 -5.127 0.004 . . . . . . . . . . 5553 1 156 . 1 1 18 18 G H1' H 1 5.958 0.001 . . . . . . . . . . 5553 1 157 . 1 1 18 18 G H2' H 1 4.849 0.001 . . . . . . . . . . 5553 1 158 . 1 1 18 18 G H3' H 1 5.629 0.001 . . . . . . . . . . 5553 1 159 . 1 1 18 18 G H4' H 1 4.396 0.002 . . . . . . . . . . 5553 1 160 . 1 1 18 18 G H5' H 1 4.178 0.002 . . . . . . . . . . 5553 1 161 . 1 1 18 18 G H5'' H 1 4.387 0.001 . . . . . . . . . . 5553 1 162 . 1 1 18 18 G H8 H 1 7.853 0.000 . . . . . . . . . . 5553 1 163 . 1 1 18 18 G H1 H 1 9.918 0.004 . . . . . . . . . . 5553 1 164 . 1 1 18 18 G C8 C 13 127.980 0.000 . . . . . . . . . . 5553 1 165 . 1 1 18 18 G N1 N 15 143.233 0.000 . . . . . . . . . . 5553 1 166 . 1 1 18 18 G P P 31 -5.064 0.000 . . . . . . . . . . 5553 1 167 . 1 1 19 19 G H1' H 1 4.451 0.001 . . . . . . . . . . 5553 1 168 . 1 1 19 19 G H2' H 1 4.435 0.001 . . . . . . . . . . 5553 1 169 . 1 1 19 19 G H3' H 1 4.244 0.000 . . . . . . . . . . 5553 1 170 . 1 1 19 19 G H4' H 1 4.262 0.000 . . . . . . . . . . 5553 1 171 . 1 1 19 19 G H5'' H 1 4.497 0.000 . . . . . . . . . . 5553 1 172 . 1 1 19 19 G H8 H 1 8.285 0.001 . . . . . . . . . . 5553 1 173 . 1 1 19 19 G H1 H 1 13.559 0.003 . . . . . . . . . . 5553 1 174 . 1 1 19 19 G H21 H 1 6.512 0.004 . . . . . . . . . . 5553 1 175 . 1 1 19 19 G H22 H 1 8.978 0.002 . . . . . . . . . . 5553 1 176 . 1 1 19 19 G C8 C 13 123.805 0.000 . . . . . . . . . . 5553 1 177 . 1 1 19 19 G N1 N 15 148.501 0.000 . . . . . . . . . . 5553 1 178 . 1 1 19 19 G P P 31 -2.584 0.003 . . . . . . . . . . 5553 1 179 . 1 1 20 20 C H2' H 1 4.457 0.003 . . . . . . . . . . 5553 1 180 . 1 1 20 20 C H3' H 1 4.407 0.000 . . . . . . . . . . 5553 1 181 . 1 1 20 20 C H5 H 1 5.262 0.001 . . . . . . . . . . 5553 1 182 . 1 1 20 20 C H6 H 1 7.678 0.001 . . . . . . . . . . 5553 1 183 . 1 1 20 20 C H41 H 1 6.972 0.004 . . . . . . . . . . 5553 1 184 . 1 1 20 20 C H42 H 1 8.830 0.004 . . . . . . . . . . 5553 1 185 . 1 1 20 20 C C6 C 13 127.835 0.000 . . . . . . . . . . 5553 1 186 . 1 1 20 20 C P P 31 -4.722 0.000 . . . . . . . . . . 5553 1 187 . 1 1 21 21 C H1' H 1 5.530 0.003 . . . . . . . . . . 5553 1 188 . 1 1 21 21 C H2' H 1 4.466 0.001 . . . . . . . . . . 5553 1 189 . 1 1 21 21 C H3' H 1 4.401 0.001 . . . . . . . . . . 5553 1 190 . 1 1 21 21 C H5 H 1 5.526 0.001 . . . . . . . . . . 5553 1 191 . 1 1 21 21 C H6 H 1 7.724 0.000 . . . . . . . . . . 5553 1 192 . 1 1 21 21 C H41 H 1 6.960 0.008 . . . . . . . . . . 5553 1 193 . 1 1 21 21 C H42 H 1 8.553 0.008 . . . . . . . . . . 5553 1 194 . 1 1 21 21 C C6 C 13 126.255 0.000 . . . . . . . . . . 5553 1 195 . 1 1 22 22 U H1' H 1 5.597 0.000 . . . . . . . . . . 5553 1 196 . 1 1 22 22 U H2' H 1 4.333 0.000 . . . . . . . . . . 5553 1 197 . 1 1 22 22 U H3' H 1 4.291 0.001 . . . . . . . . . . 5553 1 198 . 1 1 22 22 U H4' H 1 4.389 0.000 . . . . . . . . . . 5553 1 199 . 1 1 22 22 U H5 H 1 5.435 0.001 . . . . . . . . . . 5553 1 200 . 1 1 22 22 U H6 H 1 7.698 0.001 . . . . . . . . . . 5553 1 201 . 1 1 22 22 U C6 C 13 127.478 0.000 . . . . . . . . . . 5553 1 202 . 1 1 22 22 U P P 31 -3.934 0.000 . . . . . . . . . . 5553 1 203 . 1 1 23 23 G H1' H 1 5.587 0.001 . . . . . . . . . . 5553 1 204 . 1 1 23 23 G H2' H 1 4.551 0.000 . . . . . . . . . . 5553 1 205 . 1 1 23 23 G H3' H 1 4.479 0.012 . . . . . . . . . . 5553 1 206 . 1 1 23 23 G H4' H 1 4.622 0.000 . . . . . . . . . . 5553 1 207 . 1 1 23 23 G H5' H 1 4.138 0.000 . . . . . . . . . . 5553 1 208 . 1 1 23 23 G H8 H 1 7.893 0.001 . . . . . . . . . . 5553 1 209 . 1 1 23 23 G C8 C 13 123.438 0.000 . . . . . . . . . . 5553 1 210 . 1 1 23 23 G P P 31 -4.486 0.000 . . . . . . . . . . 5553 1 211 . 1 1 24 24 C H1' H 1 5.728 0.001 . . . . . . . . . . 5553 1 212 . 1 1 24 24 C H2' H 1 4.131 0.004 . . . . . . . . . . 5553 1 213 . 1 1 24 24 C H3' H 1 4.188 0.001 . . . . . . . . . . 5553 1 214 . 1 1 24 24 C H4' H 1 4.084 0.000 . . . . . . . . . . 5553 1 215 . 1 1 24 24 C H5 H 1 5.540 0.000 . . . . . . . . . . 5553 1 216 . 1 1 24 24 C H6 H 1 7.677 0.002 . . . . . . . . . . 5553 1 217 . 1 1 24 24 C P P 31 -4.444 0.000 . . . . . . . . . . 5553 1 218 . 1 1 25 25 U H1' H 1 5.567 0.001 . . . . . . . . . . 5553 1 219 . 1 1 25 25 U H2' H 1 4.494 0.000 . . . . . . . . . . 5553 1 220 . 1 1 25 25 U H3' H 1 4.401 0.001 . . . . . . . . . . 5553 1 221 . 1 1 25 25 U H4' H 1 4.535 0.000 . . . . . . . . . . 5553 1 222 . 1 1 25 25 U H5 H 1 5.562 0.000 . . . . . . . . . . 5553 1 223 . 1 1 25 25 U H5' H 1 4.113 0.002 . . . . . . . . . . 5553 1 224 . 1 1 25 25 U H6 H 1 7.838 0.001 . . . . . . . . . . 5553 1 225 . 1 1 25 25 U C6 C 13 127.370 0.000 . . . . . . . . . . 5553 1 226 . 1 1 26 26 U H1' H 1 5.635 0.000 . . . . . . . . . . 5553 1 227 . 1 1 26 26 U H2' H 1 4.496 0.000 . . . . . . . . . . 5553 1 228 . 1 1 26 26 U H3' H 1 4.449 0.000 . . . . . . . . . . 5553 1 229 . 1 1 26 26 U H5 H 1 5.630 0.000 . . . . . . . . . . 5553 1 230 . 1 1 26 26 U H6 H 1 7.947 0.001 . . . . . . . . . . 5553 1 231 . 1 1 26 26 U H3 H 1 13.435 0.003 . . . . . . . . . . 5553 1 232 . 1 1 26 26 U N3 N 15 162.763 0.000 . . . . . . . . . . 5553 1 233 . 1 1 27 27 U H1' H 1 5.636 0.001 . . . . . . . . . . 5553 1 234 . 1 1 27 27 U H2' H 1 4.498 0.000 . . . . . . . . . . 5553 1 235 . 1 1 27 27 U H3' H 1 4.389 0.001 . . . . . . . . . . 5553 1 236 . 1 1 27 27 U H4' H 1 4.467 0.000 . . . . . . . . . . 5553 1 237 . 1 1 27 27 U H5 H 1 5.562 0.000 . . . . . . . . . . 5553 1 238 . 1 1 27 27 U H6 H 1 7.998 0.001 . . . . . . . . . . 5553 1 239 . 1 1 27 27 U H3 H 1 13.787 0.010 . . . . . . . . . . 5553 1 240 . 1 1 27 27 U C6 C 13 127.709 0.000 . . . . . . . . . . 5553 1 241 . 1 1 27 27 U N3 N 15 163.057 0.000 . . . . . . . . . . 5553 1 242 . 1 1 27 27 U P P 31 -4.012 0.000 . . . . . . . . . . 5553 1 243 . 1 1 28 28 C H1' H 1 5.554 0.000 . . . . . . . . . . 5553 1 244 . 1 1 28 28 C H2' H 1 4.451 0.001 . . . . . . . . . . 5553 1 245 . 1 1 28 28 C H3' H 1 4.413 0.000 . . . . . . . . . . 5553 1 246 . 1 1 28 28 C H4' H 1 4.392 0.000 . . . . . . . . . . 5553 1 247 . 1 1 28 28 C H5 H 1 5.567 0.000 . . . . . . . . . . 5553 1 248 . 1 1 28 28 C H6 H 1 7.754 0.001 . . . . . . . . . . 5553 1 249 . 1 1 28 28 C H41 H 1 6.861 0.007 . . . . . . . . . . 5553 1 250 . 1 1 28 28 C H42 H 1 8.150 0.005 . . . . . . . . . . 5553 1 251 . 1 1 28 28 C P P 31 -4.231 0.000 . . . . . . . . . . 5553 1 252 . 1 1 29 29 G H1' H 1 5.625 0.000 . . . . . . . . . . 5553 1 253 . 1 1 29 29 G H2' H 1 4.407 0.001 . . . . . . . . . . 5553 1 254 . 1 1 29 29 G H3' H 1 4.484 0.000 . . . . . . . . . . 5553 1 255 . 1 1 29 29 G H8 H 1 7.540 0.000 . . . . . . . . . . 5553 1 256 . 1 1 29 29 G C8 C 13 122.255 0.000 . . . . . . . . . . 5553 1 257 . 1 1 29 29 G N1 N 15 146.268 0.000 . . . . . . . . . . 5553 1 258 . 1 1 29 29 G P P 31 -3.777 0.000 . . . . . . . . . . 5553 1 259 . 1 1 30 30 C H5 H 1 5.250 0.000 . . . . . . . . . . 5553 1 260 . 1 1 30 30 C H6 H 1 7.418 0.002 . . . . . . . . . . 5553 1 stop_ save_