data_15781 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15781 _Entry.Title ; NMR structure of uridine bulged RNA duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-05-26 _Entry.Accession_date 2008-05-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Lukasz Popenda . . . 15781 2 Lukasz Bielecki . . . 15781 3 Zofia Gdaniec . . . 15781 4 Ryszard Adamiak . W. . 15781 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 15781 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID duplex . 15781 NMR . 15781 RNA . 15781 'uridine bulge' . 15781 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15781 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 110 15781 '1H chemical shifts' 148 15781 '31P chemical shifts' 15 15781 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-05-19 2008-05-26 update BMRB 'update entry citation' 15781 1 . . 2008-09-02 2008-05-26 original author 'original release' 15781 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15780 5'-R(*GP*UP*CP*GP*AP*GP*CP*UP*G)-3' 15781 PDB 2K41 'BMRB Entry Tracking System' 15781 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15781 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18399645 _Citation.Full_citation . _Citation.Title 'Bulged adenosine influence on the RNA duplex conformation in solution.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 47 _Citation.Journal_issue 18 _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 5059 _Citation.Page_last 5067 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lukasz Popenda . . . 15781 1 2 Ryszard Adamiak . W. . 15781 1 3 Zofia Gdaniec . . . 15781 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15781 _Assembly.ID 1 _Assembly.Name 5'-R(*GP*UP*CP*GP*UP*GP*CP*UP*G)-3' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'RNA (5'-R(*GP*UP*CP*GP*UP*GP*CP*UP*G)-3')' 1 $RNA_(5'-R(*GP*UP*CP*GP*UP*GP*CP*UP*G)-3') A . yes native no no . . . 15781 1 2 'RNA (5'-R(*CP*AP*GP*CP*CP*GP*AP*C)-3')' 2 $RNA_(5'-R(*CP*AP*GP*CP*CP*GP*AP*C)-3') B . yes native no no . . . 15781 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(5'-R(*GP*UP*CP*GP*UP*GP*CP*UP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode RNA_(5'-R(*GP*UP*CP*GP*UP*GP*CP*UP*G)-3') _Entity.Entry_ID 15781 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(5'-R(*GP*UP*CP*GP*UP*GP*CP*UP*G)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GUCGUGCUG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2864.746 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 15781 1 2 . U . 15781 1 3 . C . 15781 1 4 . G . 15781 1 5 . U . 15781 1 6 . G . 15781 1 7 . C . 15781 1 8 . U . 15781 1 9 . G . 15781 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 15781 1 . U 2 2 15781 1 . C 3 3 15781 1 . G 4 4 15781 1 . U 5 5 15781 1 . G 6 6 15781 1 . C 7 7 15781 1 . U 8 8 15781 1 . G 9 9 15781 1 stop_ save_ save_RNA_(5'-R(*CP*AP*GP*CP*CP*GP*AP*C)-3') _Entity.Sf_category entity _Entity.Sf_framecode RNA_(5'-R(*CP*AP*GP*CP*CP*GP*AP*C)-3') _Entity.Entry_ID 15781 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name RNA_(5'-R(*CP*AP*GP*CP*CP*GP*AP*C)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CAGCCGAC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2524.609 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . C . 15781 2 2 . A . 15781 2 3 . G . 15781 2 4 . C . 15781 2 5 . C . 15781 2 6 . G . 15781 2 7 . A . 15781 2 8 . C . 15781 2 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 . C 1 1 15781 2 . A 2 2 15781 2 . G 3 3 15781 2 . C 4 4 15781 2 . C 5 5 15781 2 . G 6 6 15781 2 . A 7 7 15781 2 . C 8 8 15781 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 15781 _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_(5'-R(*GP*UP*CP*GP*UP*GP*CP*UP*G)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15781 1 2 2 $RNA_(5'-R(*CP*AP*GP*CP*CP*GP*AP*C)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15781 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 15781 _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_(5'-R(*GP*UP*CP*GP*UP*GP*CP*UP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15781 1 2 2 $RNA_(5'-R(*CP*AP*GP*CP*CP*GP*AP*C)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15781 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15781 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (5'-R(*GP*UP*CP*GP*UP*GP*CP*UP*G)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*GP*UP*CP*GP*UP*GP*CP*UP*G)-3') . . 1 . . mM . . . . 15781 1 2 'RNA (5'-R(*CP*AP*GP*CP*CP*GP*AP*C)-3')' 'natural abundance' . . 2 $RNA_(5'-R(*CP*AP*GP*CP*CP*GP*AP*C)-3') . . 1 . . mM . . . . 15781 1 3 NaCl . . . . . . . 50 . . mM . . . . 15781 1 4 'phosphate buffer' . . . . . . . 10 . . mM . . . . 15781 1 5 EDTA . . . . . . . 0.1 . . mM . . . . 15781 1 6 D2O . . . . . . . 100 . . % . . . . 15781 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15781 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA (5'-R(*GP*UP*CP*GP*UP*GP*CP*UP*G)-3')' 'natural abundance' . . 1 $RNA_(5'-R(*GP*UP*CP*GP*UP*GP*CP*UP*G)-3') . . 1 . . mM . . . . 15781 2 2 'RNA (5'-R(*CP*AP*GP*CP*CP*GP*AP*C)-3')' 'natural abundance' . . 2 $RNA_(5'-R(*CP*AP*GP*CP*CP*GP*AP*C)-3') . . 1 . . mM . . . . 15781 2 3 NaCl . . . . . . . 50 . . mM . . . . 15781 2 4 'phosphate buffer' . . . . . . . 10 . . mM . . . . 15781 2 5 EDTA . . . . . . . 0.1 . . mM . . . . 15781 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15781 2 7 D2O . . . . . . . 10 . . % . . . . 15781 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15781 _Sample_condition_list.ID 1 _Sample_condition_list.Details '50 mM NaCl, 10 mM phosphate buffer, 0.1 mM EDTA' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 15781 1 pH 6.8 . pH 15781 1 pressure 1 . atm 15781 1 temperature 298 . K 15781 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15781 _Sample_condition_list.ID 2 _Sample_condition_list.Details '50 mM NaCl, 10 mM phosphate buffer, 0.1 mM EDTA' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 15781 2 pH 6.8 . pH 15781 2 pressure 1 . atm 15781 2 temperature 283 . K 15781 2 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 15781 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 15781 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15781 1 'peak picking' 15781 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15781 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15781 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15781 2 processing 15781 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15781 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15781 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15781 3 'structure solution' 15781 3 stop_ save_ save_CURVES _Software.Sf_category software _Software.Sf_framecode CURVES _Software.Entry_ID 15781 _Software.ID 4 _Software.Name CURVES _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lavery and Sklenar' . . 15781 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15781 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15781 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15781 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 15781 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 15781 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15781 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15781 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15781 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15781 1 5 '2D 1H-31P HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15781 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15781 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15781 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0 na indirect 0.251449530 . . . . . . . . . 15781 1 H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1.0 . . . . . . . . . 15781 1 P 31 TMP phosphorus . . . . ppm 0 na indirect 0.404808688 . . . . . . . . . 15781 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15781 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 15781 1 2 '2D DQF-COSY' . . . 15781 1 3 '2D 1H-1H TOCSY' . . . 15781 1 4 '2D 1H-13C HSQC' . . . 15781 1 5 '2D 1H-31P HSQC' . . . 15781 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 5.69 0.01 . 1 . . . . 1 G H1' . 15781 1 2 . 1 1 1 1 G H2' H 1 4.78 0.01 . 1 . . . . 1 G H2' . 15781 1 3 . 1 1 1 1 G H3' H 1 4.55 0.01 . 1 . . . . 1 G H3' . 15781 1 4 . 1 1 1 1 G H4' H 1 4.34 0.01 . 1 . . . . 1 G H4' . 15781 1 5 . 1 1 1 1 G H5' H 1 4.02 0.01 . 2 . . . . 1 G H5' . 15781 1 6 . 1 1 1 1 G H5'' H 1 3.89 0.01 . 2 . . . . 1 G H5'' . 15781 1 7 . 1 1 1 1 G H8 H 1 8.02 0.01 . 1 . . . . 1 G H8 . 15781 1 8 . 1 1 1 1 G C1' C 13 92.52 0.05 . 1 . . . . 1 G C1' . 15781 1 9 . 1 1 1 1 G C2' C 13 74.92 0.05 . 1 . . . . 1 G C2' . 15781 1 10 . 1 1 1 1 G C3' C 13 74.39 0.05 . 1 . . . . 1 G C3' . 15781 1 11 . 1 1 1 1 G C4' C 13 85.10 0.05 . 1 . . . . 1 G C4' . 15781 1 12 . 1 1 1 1 G C5' C 13 62.56 0.05 . 1 . . . . 1 G C5' . 15781 1 13 . 1 1 1 1 G C8 C 13 138.99 0.05 . 1 . . . . 1 G C8 . 15781 1 14 . 1 1 2 2 U H1' H 1 5.70 0.01 . 1 . . . . 2 U H1' . 15781 1 15 . 1 1 2 2 U H2' H 1 4.65 0.01 . 1 . . . . 2 U H2' . 15781 1 16 . 1 1 2 2 U H3 H 1 14.72 0.01 . 1 . . . . 2 U H3 . 15781 1 17 . 1 1 2 2 U H3' H 1 4.56 0.01 . 1 . . . . 2 U H3' . 15781 1 18 . 1 1 2 2 U H4' H 1 4.51 0.01 . 1 . . . . 2 U H4' . 15781 1 19 . 1 1 2 2 U H5 H 1 5.16 0.01 . 1 . . . . 2 U H5 . 15781 1 20 . 1 1 2 2 U H5' H 1 4.56 0.01 . 2 . . . . 2 U H5' . 15781 1 21 . 1 1 2 2 U H5'' H 1 4.19 0.01 . 2 . . . . 2 U H5'' . 15781 1 22 . 1 1 2 2 U H6 H 1 8.00 0.01 . 1 . . . . 2 U H6 . 15781 1 23 . 1 1 2 2 U C1' C 13 93.92 0.05 . 1 . . . . 2 U C1' . 15781 1 24 . 1 1 2 2 U C2' C 13 75.34 0.05 . 1 . . . . 2 U C2' . 15781 1 25 . 1 1 2 2 U C3' C 13 72.60 0.05 . 1 . . . . 2 U C3' . 15781 1 26 . 1 1 2 2 U C4' C 13 82.54 0.05 . 1 . . . . 2 U C4' . 15781 1 27 . 1 1 2 2 U C5 C 13 102.65 0.05 . 1 . . . . 2 U C5 . 15781 1 28 . 1 1 2 2 U C5' C 13 65.02 0.05 . 1 . . . . 2 U C5' . 15781 1 29 . 1 1 2 2 U C6 C 13 142.74 0.05 . 1 . . . . 2 U C6 . 15781 1 30 . 1 1 2 2 U P P 31 -4.46 0.01 . 1 . . . . 2 U P . 15781 1 31 . 1 1 3 3 C H1' H 1 5.56 0.01 . 1 . . . . 3 C H1' . 15781 1 32 . 1 1 3 3 C H2' H 1 4.29 0.01 . 1 . . . . 3 C H2' . 15781 1 33 . 1 1 3 3 C H3' H 1 4.52 0.01 . 1 . . . . 3 C H3' . 15781 1 34 . 1 1 3 3 C H4' H 1 4.46 0.01 . 1 . . . . 3 C H4' . 15781 1 35 . 1 1 3 3 C H5 H 1 5.72 0.01 . 1 . . . . 3 C H5 . 15781 1 36 . 1 1 3 3 C H5' H 1 4.52 0.01 . 2 . . . . 3 C H5' . 15781 1 37 . 1 1 3 3 C H5'' H 1 4.15 0.01 . 2 . . . . 3 C H5'' . 15781 1 38 . 1 1 3 3 C H6 H 1 7.84 0.01 . 1 . . . . 3 C H6 . 15781 1 39 . 1 1 3 3 C H41 H 1 8.23 0.01 . 2 . . . . 3 C H41 . 15781 1 40 . 1 1 3 3 C H42 H 1 6.92 0.01 . 2 . . . . 3 C H42 . 15781 1 41 . 1 1 3 3 C C1' C 13 94.42 0.05 . 1 . . . . 3 C C1' . 15781 1 42 . 1 1 3 3 C C2' C 13 75.53 0.05 . 1 . . . . 3 C C2' . 15781 1 43 . 1 1 3 3 C C3' C 13 73.04 0.05 . 1 . . . . 3 C C3' . 15781 1 44 . 1 1 3 3 C C5 C 13 98.16 0.05 . 1 . . . . 3 C C5 . 15781 1 45 . 1 1 3 3 C C5' C 13 65.64 0.05 . 1 . . . . 3 C C5' . 15781 1 46 . 1 1 3 3 C C6 C 13 141.33 0.05 . 1 . . . . 3 C C6 . 15781 1 47 . 1 1 3 3 C P P 31 -4.04 0.01 . 1 . . . . 3 C P . 15781 1 48 . 1 1 4 4 G H1 H 1 12.60 0.01 . 1 . . . . 4 G H1 . 15781 1 49 . 1 1 4 4 G H1' H 1 5.82 0.01 . 1 . . . . 4 G H1' . 15781 1 50 . 1 1 4 4 G H2' H 1 4.45 0.01 . 1 . . . . 4 G H2' . 15781 1 51 . 1 1 4 4 G H3' H 1 4.74 0.01 . 1 . . . . 4 G H3' . 15781 1 52 . 1 1 4 4 G H4' H 1 4.49 0.01 . 1 . . . . 4 G H4' . 15781 1 53 . 1 1 4 4 G H5' H 1 4.51 0.01 . 2 . . . . 4 G H5' . 15781 1 54 . 1 1 4 4 G H5'' H 1 4.15 0.01 . 2 . . . . 4 G H5'' . 15781 1 55 . 1 1 4 4 G H8 H 1 7.67 0.01 . 1 . . . . 4 G H8 . 15781 1 56 . 1 1 4 4 G C1' C 13 89.83 0.05 . 1 . . . . 4 G C1' . 15781 1 57 . 1 1 4 4 G C2' C 13 77.61 0.05 . 1 . . . . 4 G C2' . 15781 1 58 . 1 1 4 4 G C3' C 13 76.69 0.05 . 1 . . . . 4 G C3' . 15781 1 59 . 1 1 4 4 G C4' C 13 84.90 0.05 . 1 . . . . 4 G C4' . 15781 1 60 . 1 1 4 4 G C5' C 13 66.73 0.05 . 1 . . . . 4 G C5' . 15781 1 61 . 1 1 4 4 G C8 C 13 137.28 0.05 . 1 . . . . 4 G C8 . 15781 1 62 . 1 1 4 4 G P P 31 -4.32 0.01 . 1 . . . . 4 G P . 15781 1 63 . 1 1 5 5 U H1' H 1 5.87 0.01 . 1 . . . . 5 U H1' . 15781 1 64 . 1 1 5 5 U H2' H 1 4.31 0.01 . 1 . . . . 5 U H2' . 15781 1 65 . 1 1 5 5 U H3' H 1 4.69 0.01 . 1 . . . . 5 U H3' . 15781 1 66 . 1 1 5 5 U H4' H 1 4.43 0.01 . 1 . . . . 5 U H4' . 15781 1 67 . 1 1 5 5 U H5 H 1 5.85 0.01 . 1 . . . . 5 U H5 . 15781 1 68 . 1 1 5 5 U H5' H 1 4.32 0.01 . 2 . . . . 5 U H5' . 15781 1 69 . 1 1 5 5 U H5'' H 1 4.17 0.01 . 2 . . . . 5 U H5'' . 15781 1 70 . 1 1 5 5 U H6 H 1 7.86 0.01 . 1 . . . . 5 U H6 . 15781 1 71 . 1 1 5 5 U C1' C 13 92.03 0.05 . 1 . . . . 5 U C1' . 15781 1 72 . 1 1 5 5 U C2' C 13 75.78 0.05 . 1 . . . . 5 U C2' . 15781 1 73 . 1 1 5 5 U C3' C 13 75.44 0.05 . 1 . . . . 5 U C3' . 15781 1 74 . 1 1 5 5 U C4' C 13 84.60 0.05 . 1 . . . . 5 U C4' . 15781 1 75 . 1 1 5 5 U C5 C 13 104.99 0.05 . 1 . . . . 5 U C5 . 15781 1 76 . 1 1 5 5 U C5' C 13 67.03 0.05 . 1 . . . . 5 U C5' . 15781 1 77 . 1 1 5 5 U C6 C 13 143.97 0.05 . 1 . . . . 5 U C6 . 15781 1 78 . 1 1 5 5 U P P 31 -3.74 0.01 . 1 . . . . 5 U P . 15781 1 79 . 1 1 6 6 G H1 H 1 13.19 0.01 . 1 . . . . 6 G H1 . 15781 1 80 . 1 1 6 6 G H1' H 1 5.72 0.01 . 1 . . . . 6 G H1' . 15781 1 81 . 1 1 6 6 G H2' H 1 4.79 0.01 . 1 . . . . 6 G H2' . 15781 1 82 . 1 1 6 6 G H3' H 1 4.48 0.01 . 1 . . . . 6 G H3' . 15781 1 83 . 1 1 6 6 G H4' H 1 4.53 0.01 . 1 . . . . 6 G H4' . 15781 1 84 . 1 1 6 6 G H5' H 1 4.30 0.01 . 2 . . . . 6 G H5' . 15781 1 85 . 1 1 6 6 G H5'' H 1 4.16 0.01 . 2 . . . . 6 G H5'' . 15781 1 86 . 1 1 6 6 G H8 H 1 7.72 0.01 . 1 . . . . 6 G H8 . 15781 1 87 . 1 1 6 6 G C1' C 13 92.59 0.05 . 1 . . . . 6 G C1' . 15781 1 88 . 1 1 6 6 G C2' C 13 74.62 0.05 . 1 . . . . 6 G C2' . 15781 1 89 . 1 1 6 6 G C3' C 13 73.02 0.05 . 1 . . . . 6 G C3' . 15781 1 90 . 1 1 6 6 G C4' C 13 83.75 0.05 . 1 . . . . 6 G C4' . 15781 1 91 . 1 1 6 6 G C5' C 13 67.67 0.05 . 1 . . . . 6 G C5' . 15781 1 92 . 1 1 6 6 G C8 C 13 137.64 0.05 . 1 . . . . 6 G C8 . 15781 1 93 . 1 1 6 6 G P P 31 -3.89 0.01 . 1 . . . . 6 G P . 15781 1 94 . 1 1 7 7 C H1' H 1 5.58 0.01 . 1 . . . . 7 C H1' . 15781 1 95 . 1 1 7 7 C H2' H 1 4.47 0.01 . 1 . . . . 7 C H2' . 15781 1 96 . 1 1 7 7 C H3' H 1 4.46 0.01 . 1 . . . . 7 C H3' . 15781 1 97 . 1 1 7 7 C H4' H 1 4.46 0.01 . 1 . . . . 7 C H4' . 15781 1 98 . 1 1 7 7 C H5 H 1 5.18 0.01 . 1 . . . . 7 C H5 . 15781 1 99 . 1 1 7 7 C H5' H 1 4.50 0.01 . 2 . . . . 7 C H5' . 15781 1 100 . 1 1 7 7 C H5'' H 1 4.18 0.01 . 2 . . . . 7 C H5'' . 15781 1 101 . 1 1 7 7 C H6 H 1 7.73 0.01 . 1 . . . . 7 C H6 . 15781 1 102 . 1 1 7 7 C H41 H 1 8.54 0.01 . 2 . . . . 7 C H41 . 15781 1 103 . 1 1 7 7 C H42 H 1 6.80 0.01 . 2 . . . . 7 C H42 . 15781 1 104 . 1 1 7 7 C C1' C 13 94.48 0.05 . 1 . . . . 7 C C1' . 15781 1 105 . 1 1 7 7 C C2' C 13 75.38 0.05 . 1 . . . . 7 C C2' . 15781 1 106 . 1 1 7 7 C C3' C 13 72.50 0.05 . 1 . . . . 7 C C3' . 15781 1 107 . 1 1 7 7 C C4' C 13 81.97 0.05 . 1 . . . . 7 C C4' . 15781 1 108 . 1 1 7 7 C C5 C 13 96.87 0.05 . 1 . . . . 7 C C5 . 15781 1 109 . 1 1 7 7 C C5' C 13 65.41 0.05 . 1 . . . . 7 C C5' . 15781 1 110 . 1 1 7 7 C C6 C 13 141.99 0.05 . 1 . . . . 7 C C6 . 15781 1 111 . 1 1 7 7 C P P 31 -4.32 0.01 . 1 . . . . 7 C P . 15781 1 112 . 1 1 8 8 U H1' H 1 5.57 0.01 . 1 . . . . 8 U H1' . 15781 1 113 . 1 1 8 8 U H2' H 1 4.42 0.01 . 1 . . . . 8 U H2' . 15781 1 114 . 1 1 8 8 U H3 H 1 13.83 0.01 . 1 . . . . 8 U H3 . 15781 1 115 . 1 1 8 8 U H3' H 1 4.55 0.01 . 1 . . . . 8 U H3' . 15781 1 116 . 1 1 8 8 U H4' H 1 4.42 0.01 . 1 . . . . 8 U H4' . 15781 1 117 . 1 1 8 8 U H5 H 1 5.42 0.01 . 1 . . . . 8 U H5 . 15781 1 118 . 1 1 8 8 U H5' H 1 4.54 0.01 . 2 . . . . 8 U H5' . 15781 1 119 . 1 1 8 8 U H5'' H 1 4.10 0.01 . 2 . . . . 8 U H5'' . 15781 1 120 . 1 1 8 8 U H6 H 1 7.82 0.01 . 1 . . . . 8 U H6 . 15781 1 121 . 1 1 8 8 U C1' C 13 93.83 0.05 . 1 . . . . 8 U C1' . 15781 1 122 . 1 1 8 8 U C2' C 13 75.44 0.10 . 1 . . . . 8 U C2' . 15781 1 123 . 1 1 8 8 U C3' C 13 72.49 0.05 . 1 . . . . 8 U C3' . 15781 1 124 . 1 1 8 8 U C4' C 13 82.17 0.05 . 1 . . . . 8 U C4' . 15781 1 125 . 1 1 8 8 U C5 C 13 103.82 0.05 . 1 . . . . 8 U C5 . 15781 1 126 . 1 1 8 8 U C5' C 13 64.73 0.05 . 1 . . . . 8 U C5' . 15781 1 127 . 1 1 8 8 U C6 C 13 141.51 0.05 . 1 . . . . 8 U C6 . 15781 1 128 . 1 1 8 8 U P P 31 -4.22 0.01 . 1 . . . . 8 U P . 15781 1 129 . 1 1 9 9 G H1' H 1 5.89 0.01 . 1 . . . . 9 G H1' . 15781 1 130 . 1 1 9 9 G H2' H 1 4.07 0.01 . 1 . . . . 9 G H2' . 15781 1 131 . 1 1 9 9 G H3' H 1 4.33 0.01 . 1 . . . . 9 G H3' . 15781 1 132 . 1 1 9 9 G H4' H 1 4.25 0.01 . 1 . . . . 9 G H4' . 15781 1 133 . 1 1 9 9 G H5' H 1 4.48 0.01 . 2 . . . . 9 G H5' . 15781 1 134 . 1 1 9 9 G H5'' H 1 4.07 0.01 . 2 . . . . 9 G H5'' . 15781 1 135 . 1 1 9 9 G H8 H 1 7.75 0.01 . 1 . . . . 9 G H8 . 15781 1 136 . 1 1 9 9 G C1' C 13 91.05 0.05 . 1 . . . . 9 G C1' . 15781 1 137 . 1 1 9 9 G C2' C 13 78.02 0.05 . 1 . . . . 9 G C2' . 15781 1 138 . 1 1 9 9 G C3' C 13 70.69 0.05 . 1 . . . . 9 G C3' . 15781 1 139 . 1 1 9 9 G C4' C 13 84.17 0.05 . 1 . . . . 9 G C4' . 15781 1 140 . 1 1 9 9 G C5' C 13 65.89 0.05 . 1 . . . . 9 G C5' . 15781 1 141 . 1 1 9 9 G C8 C 13 137.64 0.05 . 1 . . . . 9 G C8 . 15781 1 142 . 1 1 9 9 G P P 31 -4.04 0.01 . 1 . . . . 9 G P . 15781 1 143 . 2 2 1 1 C H1' H 1 5.50 0.01 . 1 . . . . 1 C H1' . 15781 1 144 . 2 2 1 1 C H2' H 1 4.52 0.01 . 1 . . . . 1 C H2' . 15781 1 145 . 2 2 1 1 C H3' H 1 4.58 0.01 . 1 . . . . 1 C H3' . 15781 1 146 . 2 2 1 1 C H4' H 1 4.32 0.01 . 1 . . . . 1 C H4' . 15781 1 147 . 2 2 1 1 C H5 H 1 5.98 0.01 . 1 . . . . 1 C H5 . 15781 1 148 . 2 2 1 1 C H5' H 1 4.05 0.01 . 2 . . . . 1 C H5' . 15781 1 149 . 2 2 1 1 C H5'' H 1 3.93 0.01 . 2 . . . . 1 C H5'' . 15781 1 150 . 2 2 1 1 C H6 H 1 8.07 0.01 . 1 . . . . 1 C H6 . 15781 1 151 . 2 2 1 1 C H41 H 1 8.33 0.01 . 2 . . . . 1 C H41 . 15781 1 152 . 2 2 1 1 C H42 H 1 7.12 0.01 . 2 . . . . 1 C H42 . 15781 1 153 . 2 2 1 1 C C1' C 13 93.98 0.05 . 1 . . . . 1 C C1' . 15781 1 154 . 2 2 1 1 C C2' C 13 75.46 0.10 . 1 . . . . 1 C C2' . 15781 1 155 . 2 2 1 1 C C3' C 13 73.61 0.05 . 1 . . . . 1 C C3' . 15781 1 156 . 2 2 1 1 C C4' C 13 84.38 0.05 . 1 . . . . 1 C C4' . 15781 1 157 . 2 2 1 1 C C5 C 13 98.84 0.05 . 1 . . . . 1 C C5 . 15781 1 158 . 2 2 1 1 C C5' C 13 61.98 0.05 . 1 . . . . 1 C C5' . 15781 1 159 . 2 2 1 1 C C6 C 13 143.01 0.05 . 1 . . . . 1 C C6 . 15781 1 160 . 2 2 2 2 A H1' H 1 5.99 0.01 . 1 . . . . 2 A H1' . 15781 1 161 . 2 2 2 2 A H2 H 1 7.31 0.01 . 1 . . . . 2 A H2 . 15781 1 162 . 2 2 2 2 A H2' H 1 4.75 0.01 . 1 . . . . 2 A H2' . 15781 1 163 . 2 2 2 2 A H3' H 1 4.84 0.01 . 1 . . . . 2 A H3' . 15781 1 164 . 2 2 2 2 A H4' H 1 4.54 0.01 . 1 . . . . 2 A H4' . 15781 1 165 . 2 2 2 2 A H5' H 1 4.56 0.01 . 2 . . . . 2 A H5' . 15781 1 166 . 2 2 2 2 A H5'' H 1 4.24 0.01 . 2 . . . . 2 A H5'' . 15781 1 167 . 2 2 2 2 A H8 H 1 8.23 0.01 . 1 . . . . 2 A H8 . 15781 1 168 . 2 2 2 2 A C1' C 13 92.43 0.05 . 1 . . . . 2 A C1' . 15781 1 169 . 2 2 2 2 A C2 C 13 153.00 0.05 . 1 . . . . 2 A C2 . 15781 1 170 . 2 2 2 2 A C2' C 13 75.81 0.05 . 1 . . . . 2 A C2' . 15781 1 171 . 2 2 2 2 A C3' C 13 73.21 0.05 . 1 . . . . 2 A C3' . 15781 1 172 . 2 2 2 2 A C4' C 13 82.27 0.05 . 1 . . . . 2 A C4' . 15781 1 173 . 2 2 2 2 A C5' C 13 65.51 0.05 . 1 . . . . 2 A C5' . 15781 1 174 . 2 2 2 2 A C8 C 13 139.99 0.05 . 1 . . . . 2 A C8 . 15781 1 175 . 2 2 2 2 A P P 31 -3.92 0.01 . 1 . . . . 2 A P . 15781 1 176 . 2 2 3 3 G H1 H 1 13.57 0.01 . 1 . . . . 3 G H1 . 15781 1 177 . 2 2 3 3 G H1' H 1 5.65 0.01 . 1 . . . . 3 G H1' . 15781 1 178 . 2 2 3 3 G H2' H 1 4.50 0.01 . 1 . . . . 3 G H2' . 15781 1 179 . 2 2 3 3 G H3' H 1 4.41 0.01 . 1 . . . . 3 G H3' . 15781 1 180 . 2 2 3 3 G H4' H 1 4.47 0.01 . 1 . . . . 3 G H4' . 15781 1 181 . 2 2 3 3 G H5' H 1 4.48 0.01 . 2 . . . . 3 G H5' . 15781 1 182 . 2 2 3 3 G H5'' H 1 4.14 0.01 . 2 . . . . 3 G H5'' . 15781 1 183 . 2 2 3 3 G H8 H 1 7.33 0.01 . 1 . . . . 3 G H8 . 15781 1 184 . 2 2 3 3 G C1' C 13 92.59 0.05 . 1 . . . . 3 G C1' . 15781 1 185 . 2 2 3 3 G C2' C 13 75.46 0.10 . 1 . . . . 3 G C2' . 15781 1 186 . 2 2 3 3 G C3' C 13 73.03 0.05 . 1 . . . . 3 G C3' . 15781 1 187 . 2 2 3 3 G C4' C 13 82.04 0.05 . 1 . . . . 3 G C4' . 15781 1 188 . 2 2 3 3 G C5' C 13 66.04 0.05 . 1 . . . . 3 G C5' . 15781 1 189 . 2 2 3 3 G C8 C 13 135.68 0.05 . 1 . . . . 3 G C8 . 15781 1 190 . 2 2 3 3 G P P 31 -3.99 0.01 . 1 . . . . 3 G P . 15781 1 191 . 2 2 4 4 C H1' H 1 5.44 0.01 . 1 . . . . 4 C H1' . 15781 1 192 . 2 2 4 4 C H2' H 1 4.41 0.01 . 1 . . . . 4 C H2' . 15781 1 193 . 2 2 4 4 C H3' H 1 4.31 0.01 . 1 . . . . 4 C H3' . 15781 1 194 . 2 2 4 4 C H4' H 1 4.40 0.01 . 1 . . . . 4 C H4' . 15781 1 195 . 2 2 4 4 C H5 H 1 5.23 0.01 . 1 . . . . 4 C H5 . 15781 1 196 . 2 2 4 4 C H5' H 1 4.48 0.01 . 2 . . . . 4 C H5' . 15781 1 197 . 2 2 4 4 C H5'' H 1 4.04 0.01 . 2 . . . . 4 C H5'' . 15781 1 198 . 2 2 4 4 C H6 H 1 7.36 0.01 . 1 . . . . 4 C H6 . 15781 1 199 . 2 2 4 4 C H41 H 1 8.36 0.01 . 2 . . . . 4 C H41 . 15781 1 200 . 2 2 4 4 C H42 H 1 6.91 0.01 . 2 . . . . 4 C H42 . 15781 1 201 . 2 2 4 4 C C1' C 13 94.26 0.05 . 1 . . . . 4 C C1' . 15781 1 202 . 2 2 4 4 C C2' C 13 75.49 0.10 . 1 . . . . 4 C C2' . 15781 1 203 . 2 2 4 4 C C3' C 13 72.25 0.05 . 1 . . . . 4 C C3' . 15781 1 204 . 2 2 4 4 C C4' C 13 81.98 0.05 . 1 . . . . 4 C C4' . 15781 1 205 . 2 2 4 4 C C5 C 13 97.59 0.05 . 1 . . . . 4 C C5 . 15781 1 206 . 2 2 4 4 C C5' C 13 64.72 0.05 . 1 . . . . 4 C C5' . 15781 1 207 . 2 2 4 4 C C6 C 13 140.22 0.05 . 1 . . . . 4 C C6 . 15781 1 208 . 2 2 4 4 C P P 31 -4.27 0.01 . 1 . . . . 4 C P . 15781 1 209 . 2 2 5 5 C H1' H 1 5.51 0.01 . 1 . . . . 5 C H1' . 15781 1 210 . 2 2 5 5 C H2' H 1 4.52 0.01 . 1 . . . . 5 C H2' . 15781 1 211 . 2 2 5 5 C H3' H 1 4.58 0.01 . 1 . . . . 5 C H3' . 15781 1 212 . 2 2 5 5 C H4' H 1 4.37 0.01 . 1 . . . . 5 C H4' . 15781 1 213 . 2 2 5 5 C H5 H 1 5.59 0.01 . 1 . . . . 5 C H5 . 15781 1 214 . 2 2 5 5 C H5' H 1 4.52 0.01 . 2 . . . . 5 C H5' . 15781 1 215 . 2 2 5 5 C H5'' H 1 4.09 0.01 . 2 . . . . 5 C H5'' . 15781 1 216 . 2 2 5 5 C H6 H 1 7.78 0.01 . 1 . . . . 5 C H6 . 15781 1 217 . 2 2 5 5 C H41 H 1 8.41 0.01 . 2 . . . . 5 C H41 . 15781 1 218 . 2 2 5 5 C H42 H 1 6.89 0.01 . 2 . . . . 5 C H42 . 15781 1 219 . 2 2 5 5 C C1' C 13 93.78 0.05 . 1 . . . . 5 C C1' . 15781 1 220 . 2 2 5 5 C C2' C 13 75.32 0.10 . 1 . . . . 5 C C2' . 15781 1 221 . 2 2 5 5 C C3' C 13 72.12 0.05 . 1 . . . . 5 C C3' . 15781 1 222 . 2 2 5 5 C C4' C 13 81.80 0.05 . 1 . . . . 5 C C4' . 15781 1 223 . 2 2 5 5 C C5 C 13 98.53 0.05 . 1 . . . . 5 C C5 . 15781 1 224 . 2 2 5 5 C C5' C 13 64.24 0.05 . 1 . . . . 5 C C5' . 15781 1 225 . 2 2 5 5 C C6 C 13 140.46 0.05 . 1 . . . . 5 C C6 . 15781 1 226 . 2 2 5 5 C P P 31 -4.34 0.01 . 1 . . . . 5 C P . 15781 1 227 . 2 2 6 6 G H1 H 1 12.55 0.01 . 1 . . . . 6 G H1 . 15781 1 228 . 2 2 6 6 G H1' H 1 5.61 0.01 . 1 . . . . 6 G H1' . 15781 1 229 . 2 2 6 6 G H2' H 1 4.51 0.01 . 1 . . . . 6 G H2' . 15781 1 230 . 2 2 6 6 G H3' H 1 4.62 0.01 . 1 . . . . 6 G H3' . 15781 1 231 . 2 2 6 6 G H4' H 1 4.46 0.01 . 1 . . . . 6 G H4' . 15781 1 232 . 2 2 6 6 G H5' H 1 4.47 0.01 . 2 . . . . 6 G H5' . 15781 1 233 . 2 2 6 6 G H5'' H 1 4.12 0.01 . 2 . . . . 6 G H5'' . 15781 1 234 . 2 2 6 6 G H8 H 1 7.55 0.01 . 1 . . . . 6 G H8 . 15781 1 235 . 2 2 6 6 G C1' C 13 92.71 0.05 . 1 . . . . 6 G C1' . 15781 1 236 . 2 2 6 6 G C2' C 13 75.46 0.10 . 1 . . . . 6 G C2' . 15781 1 237 . 2 2 6 6 G C3' C 13 72.85 0.05 . 1 . . . . 6 G C3' . 15781 1 238 . 2 2 6 6 G C5' C 13 65.43 0.05 . 1 . . . . 6 G C5' . 15781 1 239 . 2 2 6 6 G C8 C 13 136.03 0.05 . 1 . . . . 6 G C8 . 15781 1 240 . 2 2 6 6 G P P 31 -3.88 0.01 . 1 . . . . 6 G P . 15781 1 241 . 2 2 7 7 A H1' H 1 5.92 0.01 . 1 . . . . 7 A H1' . 15781 1 242 . 2 2 7 7 A H2 H 1 7.85 0.01 . 1 . . . . 7 A H2 . 15781 1 243 . 2 2 7 7 A H2' H 1 4.40 0.01 . 1 . . . . 7 A H2' . 15781 1 244 . 2 2 7 7 A H3' H 1 4.62 0.01 . 1 . . . . 7 A H3' . 15781 1 245 . 2 2 7 7 A H4' H 1 4.46 0.01 . 1 . . . . 7 A H4' . 15781 1 246 . 2 2 7 7 A H5' H 1 4.60 0.01 . 2 . . . . 7 A H5' . 15781 1 247 . 2 2 7 7 A H5'' H 1 4.10 0.01 . 2 . . . . 7 A H5'' . 15781 1 248 . 2 2 7 7 A H8 H 1 7.82 0.01 . 1 . . . . 7 A H8 . 15781 1 249 . 2 2 7 7 A C1' C 13 93.10 0.05 . 1 . . . . 7 A C1' . 15781 1 250 . 2 2 7 7 A C2 C 13 154.30 0.05 . 1 . . . . 7 A C2 . 15781 1 251 . 2 2 7 7 A C2' C 13 75.71 0.05 . 1 . . . . 7 A C2' . 15781 1 252 . 2 2 7 7 A C3' C 13 72.37 0.05 . 1 . . . . 7 A C3' . 15781 1 253 . 2 2 7 7 A C5' C 13 64.66 0.05 . 1 . . . . 7 A C5' . 15781 1 254 . 2 2 7 7 A C8 C 13 139.23 0.05 . 1 . . . . 7 A C8 . 15781 1 255 . 2 2 7 7 A P P 31 -4.24 0.01 . 1 . . . . 7 A P . 15781 1 256 . 2 2 8 8 C H1' H 1 5.65 0.01 . 1 . . . . 8 C H1' . 15781 1 257 . 2 2 8 8 C H2' H 1 3.90 0.01 . 1 . . . . 8 C H2' . 15781 1 258 . 2 2 8 8 C H3' H 1 4.04 0.01 . 1 . . . . 8 C H3' . 15781 1 259 . 2 2 8 8 C H4' H 1 4.13 0.01 . 1 . . . . 8 C H4' . 15781 1 260 . 2 2 8 8 C H5 H 1 5.19 0.01 . 1 . . . . 8 C H5 . 15781 1 261 . 2 2 8 8 C H5' H 1 4.45 0.01 . 2 . . . . 8 C H5' . 15781 1 262 . 2 2 8 8 C H5'' H 1 3.99 0.01 . 2 . . . . 8 C H5'' . 15781 1 263 . 2 2 8 8 C H6 H 1 7.33 0.01 . 1 . . . . 8 C H6 . 15781 1 264 . 2 2 8 8 C H41 H 1 8.21 0.01 . 2 . . . . 8 C H41 . 15781 1 265 . 2 2 8 8 C H42 H 1 7.07 0.01 . 2 . . . . 8 C H42 . 15781 1 266 . 2 2 8 8 C C1' C 13 92.68 0.05 . 1 . . . . 8 C C1' . 15781 1 267 . 2 2 8 8 C C2' C 13 77.55 0.05 . 1 . . . . 8 C C2' . 15781 1 268 . 2 2 8 8 C C3' C 13 69.79 0.05 . 1 . . . . 8 C C3' . 15781 1 269 . 2 2 8 8 C C4' C 13 83.30 0.05 . 1 . . . . 8 C C4' . 15781 1 270 . 2 2 8 8 C C5 C 13 97.70 0.05 . 1 . . . . 8 C C5 . 15781 1 271 . 2 2 8 8 C C5' C 13 65.14 0.05 . 1 . . . . 8 C C5' . 15781 1 272 . 2 2 8 8 C C6 C 13 141.04 0.05 . 1 . . . . 8 C C6 . 15781 1 273 . 2 2 8 8 C P P 31 -4.16 0.01 . 1 . . . . 8 C P . 15781 1 stop_ save_