data_25603 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25603 _Entry.Title ; Structure of murine tumour necrosis factor alpha CDE RNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-11 _Entry.Accession_date 2015-05-11 _Entry.Last_release_date 2015-08-03 _Entry.Original_release_date 2015-08-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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.ORCID _Entry_author.Entry_ID 1 Luca Codutti . . . . 25603 2 Katrin Leppek . . . . 25603 3 Jan Zalesak . . . . 25603 4 Volker Windeisen . . . . 25603 5 Pawel Masiewicz . . . . 25603 6 Georg Stoecklin . . . . 25603 7 Teresa Carlomagno . . . . 25603 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' . 25603 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CDE . 25603 NMR . 25603 RNA . 25603 murine . 25603 'wild type' . 25603 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25603 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 148 25603 '15N chemical shifts' 33 25603 '1H chemical shifts' 185 25603 '31P chemical shifts' 21 25603 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 . . 2016-08-24 2015-05-11 update BMRB 'update entry citation' 25603 1 . . 2015-08-03 2015-05-11 original author 'original release' 25603 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25604 'double base-pair inversion mutant of murine tumour necrosis factor alpha CDE-23 RNA' 25603 PDB 2N2O 'BMRB Entry Tracking System' 25603 PDB 2N2P 'double base-pair inversion mutant of murine tumour necrosis factor alpha CDE-23 RNA' 25603 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25603 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26165594 _Citation.Full_citation . _Citation.Title ; A Distinct, Sequence-Induced Conformation Is Required for Recognition of the Constitutive Decay Element RNA by Roquin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 8 _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 1437 _Citation.Page_last 1447 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Luca Codutti . . . . 25603 1 2 Katrin Leppek . . . . 25603 1 3 Jan Zalesak . . . . 25603 1 4 Volker Windeisen . . . . 25603 1 5 Pawel Masiewicz . . . . 25603 1 6 Georg Stoecklin . . . . 25603 1 7 Teresa Carlomagno . . . . 25603 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25603 _Assembly.ID 1 _Assembly.Name 'murine tumour necrosis factor alpha CDE RNA' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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(P*GP*CP*AP*UP*GP*UP*UP*UP*UP*CP*UP*GP*UP*GP*AP*AP*AP*AP*CP*GP*GP*UP*U)-3')" 1 $RNA_(5'-R(P*GP*CP*AP*UP*GP*UP*UP*UP*UP*CP*UP*GP*UP*GP*AP*AP*AP*AP*CP*GP*GP*UP*U)-3') A . yes native no no . . . 25603 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_(5'-R(P*GP*CP*AP*UP*GP*UP*UP*UP*UP*CP*UP*GP*UP*GP*AP*AP*AP*AP*CP*GP*GP*UP*U)-3') _Entity.Sf_category entity _Entity.Sf_framecode RNA_(5'-R(P*GP*CP*AP*UP*GP*UP*UP*UP*UP*CP*UP*GP*UP*GP*AP*AP*AP*AP*CP*GP*GP*UP*U)-3') _Entity.Entry_ID 25603 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_(5'-R(P*GP*CP*AP*UP*GP*UP*UP*UP*UP*CP*UP*GP*UP*GP*AP*AP*AP*AP*CP*GP*GP*UP*U)-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 ; GCAUGUUUUCUGUGAAAACG GUU ; _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 23 _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 7343.398 _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 . 25603 1 2 . C . 25603 1 3 . A . 25603 1 4 . U . 25603 1 5 . G . 25603 1 6 . U . 25603 1 7 . U . 25603 1 8 . U . 25603 1 9 . U . 25603 1 10 . C . 25603 1 11 . U . 25603 1 12 . G . 25603 1 13 . U . 25603 1 14 . G . 25603 1 15 . A . 25603 1 16 . A . 25603 1 17 . A . 25603 1 18 . A . 25603 1 19 . C . 25603 1 20 . G . 25603 1 21 . G . 25603 1 22 . U . 25603 1 23 . U . 25603 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 25603 1 . C 2 2 25603 1 . A 3 3 25603 1 . U 4 4 25603 1 . G 5 5 25603 1 . U 6 6 25603 1 . U 7 7 25603 1 . U 8 8 25603 1 . U 9 9 25603 1 . C 10 10 25603 1 . U 11 11 25603 1 . G 12 12 25603 1 . U 13 13 25603 1 . G 14 14 25603 1 . A 15 15 25603 1 . A 16 16 25603 1 . A 17 17 25603 1 . A 18 18 25603 1 . C 19 19 25603 1 . G 20 20 25603 1 . G 21 21 25603 1 . U 22 22 25603 1 . U 23 23 25603 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 25603 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $RNA_(5'-R(P*GP*CP*AP*UP*GP*UP*UP*UP*UP*CP*UP*GP*UP*GP*AP*AP*AP*AP*CP*GP*GP*UP*U)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25603 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 25603 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $RNA_(5'-R(P*GP*CP*AP*UP*GP*UP*UP*UP*UP*CP*UP*GP*UP*GP*AP*AP*AP*AP*CP*GP*GP*UP*U)-3') . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . 25603 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25603 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'main sample for chemical shift analysis' _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(P*GP*CP*AP*UP*GP*UP*UP*UP*UP*CP*UP*GP*UP*GP*AP*AP*AP*AP*CP*GP*GP*UP*U)-3')" '[U-100% 13C; U-100% 15N]' . . 1 $RNA_(5'-R(P*GP*CP*AP*UP*GP*UP*UP*UP*UP*CP*UP*GP*UP*GP*AP*AP*AP*AP*CP*GP*GP*UP*U)-3') . . 0.30 . . mM 0.05 . . . 25603 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 5 . . . 25603 1 3 D2O '[U-100% 2H]' . . . . . . 55 . . M . . . . 25603 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25603 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'water sample for immino analysis' _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(P*GP*CP*AP*UP*GP*UP*UP*UP*UP*CP*UP*GP*UP*GP*AP*AP*AP*AP*CP*GP*GP*UP*U)-3')" '[U-100% 13C; U-100% 15N]' . . 1 $RNA_(5'-R(P*GP*CP*AP*UP*GP*UP*UP*UP*UP*CP*UP*GP*UP*GP*AP*AP*AP*AP*CP*GP*GP*UP*U)-3') . . 0.30 . . mM 0.05 . . . 25603 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 5 . . . 25603 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25603 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'RDC sample' _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(P*GP*CP*AP*UP*GP*UP*UP*UP*UP*CP*UP*GP*UP*GP*AP*AP*AP*AP*CP*GP*GP*UP*U)-3')" '[U-100% 13C; U-100% 15N]' . . 1 $RNA_(5'-R(P*GP*CP*AP*UP*GP*UP*UP*UP*UP*CP*UP*GP*UP*GP*AP*AP*AP*AP*CP*GP*GP*UP*U)-3') . . 0.30 . . mM 0.05 . . . 25603 3 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 5 . . . 25603 3 3 'Pf1 phage' 'natural abundance' . . . . . . 30 . . mg/mL 5 . . . 25603 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25603 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'standard conditions' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 5 mM 25603 1 pH 6.5 0.1 pH 25603 1 pressure 1 . atm 25603 1 temperature 300 0.05 K 25603 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25603 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25603 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25603 1 'structure solution' 25603 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25603 _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' . . 25603 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25603 2 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 25603 _Software.ID 3 _Software.Name CCPN_Analysis _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25603 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25603 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25603 _Software.ID 4 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 25603 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25603 4 'structure solution' 25603 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 25603 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25603 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'cyoprobe platform' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25603 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'cyoprobe platform' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25603 _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 . 700 . . . 25603 1 2 spectrometer_2 Bruker Avance . 600 'cyoprobe platform' . . 25603 1 3 spectrometer_3 Bruker Avance . 800 'cyoprobe platform' . . 25603 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 25603 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25603 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25603 1 3 'immino-1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25603 1 4 3D-HCCH-COSY-TOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25603 1 5 '3D HsCNb/HbCNb' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25603 1 6 '2D HNN-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25603 1 7 '3D 13C-edited NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25603 1 8 '2D COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25603 1 9 '1H-31P HET-COR(P,H-COSY-H,C-HMQC)' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25603 1 10 'T1-13C-EDIT relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25603 1 11 'T1rho-13C-EDIT relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25603 1 12 '13C-base edited IPAP' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25603 1 13 '13C-sugar edited IPAP' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25603 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 25603 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . 25603 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 25603 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . 25603 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 'separate tube (no insert) similar to the experimental sample tube' . . . . 25603 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 25603 _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 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _Assigned_chem_shift_list.Chem_shift_31P_err 0.1 _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-15N HSQC' . . . 25603 1 2 '2D 1H-13C HSQC' . . . 25603 1 3 'immino-1H-1H NOESY' . . . 25603 1 4 3D-HCCH-COSY-TOCSY . . . 25603 1 5 '3D HsCNb/HbCNb' . . . 25603 1 6 '2D HNN-COSY' . . . 25603 1 8 '2D COSY' . . . 25603 1 9 '1H-31P HET-COR(P,H-COSY-H,C-HMQC)' . . . 25603 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 5.699 0.010 . 1 . . . A 1 G H1' . 25603 1 2 . 1 1 1 1 G H2' H 1 4.713 0.006 . 1 . . . A 1 G H2' . 25603 1 3 . 1 1 1 1 G H3' H 1 4.577 0.010 . 1 . . . A 1 G H3' . 25603 1 4 . 1 1 1 1 G H4' H 1 4.419 0.012 . 1 . . . A 1 G H4' . 25603 1 5 . 1 1 1 1 G H5' H 1 4.109 0.007 . 2 . . . A 1 G H5' . 25603 1 6 . 1 1 1 1 G H5'' H 1 4.268 0.010 . 2 . . . A 1 G H5'' . 25603 1 7 . 1 1 1 1 G H8 H 1 8.016 0.009 . 1 . . . A 1 G H8 . 25603 1 8 . 1 1 1 1 G C1' C 13 91.096 0.033 . 1 . . . A 1 G C1' . 25603 1 9 . 1 1 1 1 G C2' C 13 75.392 0.074 . 1 . . . A 1 G C2' . 25603 1 10 . 1 1 1 1 G C3' C 13 75.471 0.003 . 1 . . . A 1 G C3' . 25603 1 11 . 1 1 1 1 G C4' C 13 84.332 0.024 . 1 . . . A 1 G C4' . 25603 1 12 . 1 1 1 1 G C5' C 13 66.871 0.007 . 1 . . . A 1 G C5' . 25603 1 13 . 1 1 1 1 G C8 C 13 139.709 0.023 . 1 . . . A 1 G C8 . 25603 1 14 . 1 1 1 1 G N9 N 15 168.530 0.050 . 1 . . . A 1 G N9 . 25603 1 15 . 1 1 1 1 G P P 31 -3.748 0.000 . 1 . . . A 1 G P . 25603 1 16 . 1 1 2 2 C H1' H 1 5.660 0.014 . 1 . . . A 2 C H1' . 25603 1 17 . 1 1 2 2 C H2' H 1 4.247 0.006 . 1 . . . A 2 C H2' . 25603 1 18 . 1 1 2 2 C H3' H 1 4.495 0.007 . 1 . . . A 2 C H3' . 25603 1 19 . 1 1 2 2 C H4' H 1 4.313 0.008 . 1 . . . A 2 C H4' . 25603 1 20 . 1 1 2 2 C H5 H 1 5.521 0.020 . 1 . . . A 2 C H5 . 25603 1 21 . 1 1 2 2 C H5' H 1 4.054 0.002 . 2 . . . A 2 C H5' . 25603 1 22 . 1 1 2 2 C H5'' H 1 4.089 0.000 . 2 . . . A 2 C H5'' . 25603 1 23 . 1 1 2 2 C H6 H 1 7.555 0.046 . 1 . . . A 2 C H6 . 25603 1 24 . 1 1 2 2 C C1' C 13 92.819 0.081 . 1 . . . A 2 C C1' . 25603 1 25 . 1 1 2 2 C C2' C 13 75.825 0.035 . 1 . . . A 2 C C2' . 25603 1 26 . 1 1 2 2 C C3' C 13 74.686 0.029 . 1 . . . A 2 C C3' . 25603 1 27 . 1 1 2 2 C C4' C 13 83.526 0.026 . 1 . . . A 2 C C4' . 25603 1 28 . 1 1 2 2 C C5 C 13 98.087 0.032 . 1 . . . A 2 C C5 . 25603 1 29 . 1 1 2 2 C C6 C 13 142.287 0.031 . 1 . . . A 2 C C6 . 25603 1 30 . 1 1 2 2 C N1 N 15 151.245 0.011 . 1 . . . A 2 C N1 . 25603 1 31 . 1 1 3 3 A H1' H 1 5.866 0.005 . 1 . . . A 3 A H1' . 25603 1 32 . 1 1 3 3 A H2 H 1 7.678 0.014 . 1 . . . A 3 A H2 . 25603 1 33 . 1 1 3 3 A H2' H 1 4.540 0.015 . 1 . . . A 3 A H2' . 25603 1 34 . 1 1 3 3 A H3' H 1 4.549 0.012 . 1 . . . A 3 A H3' . 25603 1 35 . 1 1 3 3 A H4' H 1 4.394 0.006 . 1 . . . A 3 A H4' . 25603 1 36 . 1 1 3 3 A H5' H 1 4.059 0.004 . 2 . . . A 3 A H5' . 25603 1 37 . 1 1 3 3 A H5'' H 1 4.246 0.003 . 2 . . . A 3 A H5'' . 25603 1 38 . 1 1 3 3 A H8 H 1 8.102 0.007 . 1 . . . A 3 A H8 . 25603 1 39 . 1 1 3 3 A C1' C 13 91.058 0.087 . 1 . . . A 3 A C1' . 25603 1 40 . 1 1 3 3 A C2 C 13 154.896 0.010 . 1 . . . A 3 A C2 . 25603 1 41 . 1 1 3 3 A C2' C 13 76.006 0.072 . 1 . . . A 3 A C2' . 25603 1 42 . 1 1 3 3 A C3' C 13 75.877 0.075 . 1 . . . A 3 A C3' . 25603 1 43 . 1 1 3 3 A C4' C 13 84.264 0.022 . 1 . . . A 3 A C4' . 25603 1 44 . 1 1 3 3 A C8 C 13 140.918 0.020 . 1 . . . A 3 A C8 . 25603 1 45 . 1 1 3 3 A N9 N 15 168.946 0.024 . 1 . . . A 3 A N9 . 25603 1 46 . 1 1 3 3 A P P 31 -3.622 0.000 . 1 . . . A 3 A P . 25603 1 47 . 1 1 4 4 U H1' H 1 5.681 0.010 . 1 . . . A 4 U H1' . 25603 1 48 . 1 1 4 4 U H2' H 1 4.242 0.008 . 1 . . . A 4 U H2' . 25603 1 49 . 1 1 4 4 U H3' H 1 4.506 0.007 . 1 . . . A 4 U H3' . 25603 1 50 . 1 1 4 4 U H4' H 1 4.392 0.014 . 1 . . . A 4 U H4' . 25603 1 51 . 1 1 4 4 U H5 H 1 5.451 0.011 . 1 . . . A 4 U H5 . 25603 1 52 . 1 1 4 4 U H5'' H 1 3.920 0.000 . 1 . . . A 4 U H5'' . 25603 1 53 . 1 1 4 4 U H6 H 1 7.596 0.005 . 1 . . . A 4 U H6 . 25603 1 54 . 1 1 4 4 U C1' C 13 91.184 0.014 . 1 . . . A 4 U C1' . 25603 1 55 . 1 1 4 4 U C2' C 13 75.785 0.008 . 1 . . . A 4 U C2' . 25603 1 56 . 1 1 4 4 U C4' C 13 83.581 0.000 . 1 . . . A 4 U C4' . 25603 1 57 . 1 1 4 4 U C5 C 13 104.670 0.036 . 1 . . . A 4 U C5 . 25603 1 58 . 1 1 4 4 U C6 C 13 142.645 0.013 . 1 . . . A 4 U C6 . 25603 1 59 . 1 1 4 4 U N1 N 15 144.430 0.026 . 1 . . . A 4 U N1 . 25603 1 60 . 1 1 4 4 U P P 31 -3.880 0.000 . 1 . . . A 4 U P . 25603 1 61 . 1 1 5 5 G H1 H 1 12.752 0.029 . 1 . . . A 5 G H1 . 25603 1 62 . 1 1 5 5 G H1' H 1 5.616 0.007 . 1 . . . A 5 G H1' . 25603 1 63 . 1 1 5 5 G H2' H 1 4.595 0.048 . 1 . . . A 5 G H2' . 25603 1 64 . 1 1 5 5 G H3' H 1 4.427 0.006 . 1 . . . A 5 G H3' . 25603 1 65 . 1 1 5 5 G H4' H 1 4.229 0.003 . 1 . . . A 5 G H4' . 25603 1 66 . 1 1 5 5 G H5' H 1 4.238 0.001 . 2 . . . A 5 G H5' . 25603 1 67 . 1 1 5 5 G H5'' H 1 4.090 0.023 . 2 . . . A 5 G H5'' . 25603 1 68 . 1 1 5 5 G H8 H 1 7.857 0.003 . 1 . . . A 5 G H8 . 25603 1 69 . 1 1 5 5 G C1' C 13 92.202 0.047 . 1 . . . A 5 G C1' . 25603 1 70 . 1 1 5 5 G C2' C 13 74.707 0.096 . 1 . . . A 5 G C2' . 25603 1 71 . 1 1 5 5 G C3' C 13 83.338 0.019 . 1 . . . A 5 G C3' . 25603 1 72 . 1 1 5 5 G C4' C 13 83.426 0.011 . 1 . . . A 5 G C4' . 25603 1 73 . 1 1 5 5 G C5' C 13 67.290 0.043 . 1 . . . A 5 G C5' . 25603 1 74 . 1 1 5 5 G C8 C 13 138.146 0.006 . 1 . . . A 5 G C8 . 25603 1 75 . 1 1 5 5 G N1 N 15 147.461 0.001 . 1 . . . A 5 G N1 . 25603 1 76 . 1 1 5 5 G N9 N 15 168.195 0.000 . 1 . . . A 5 G N9 . 25603 1 77 . 1 1 5 5 G P P 31 -3.538 0.000 . 1 . . . A 5 G P . 25603 1 78 . 1 1 6 6 U H1' H 1 5.519 0.004 . 1 . . . A 6 U H1' . 25603 1 79 . 1 1 6 6 U H2' H 1 4.451 0.021 . 1 . . . A 6 U H2' . 25603 1 80 . 1 1 6 6 U H3 H 1 14.009 0.021 . 1 . . . A 6 U H3 . 25603 1 81 . 1 1 6 6 U H3' H 1 4.387 0.014 . 1 . . . A 6 U H3' . 25603 1 82 . 1 1 6 6 U H4' H 1 4.277 0.000 . 1 . . . A 6 U H4' . 25603 1 83 . 1 1 6 6 U H5 H 1 5.021 0.002 . 1 . . . A 6 U H5 . 25603 1 84 . 1 1 6 6 U H5' H 1 4.424 0.000 . 2 . . . A 6 U H5' . 25603 1 85 . 1 1 6 6 U H5'' H 1 4.076 0.005 . 2 . . . A 6 U H5'' . 25603 1 86 . 1 1 6 6 U H6 H 1 7.737 0.007 . 1 . . . A 6 U H6 . 25603 1 87 . 1 1 6 6 U C1' C 13 93.976 0.021 . 1 . . . A 6 U C1' . 25603 1 88 . 1 1 6 6 U C2' C 13 75.092 0.054 . 1 . . . A 6 U C2' . 25603 1 89 . 1 1 6 6 U C3' C 13 72.553 0.070 . 1 . . . A 6 U C3' . 25603 1 90 . 1 1 6 6 U C4' C 13 82.465 0.003 . 1 . . . A 6 U C4' . 25603 1 91 . 1 1 6 6 U C5 C 13 102.564 0.003 . 1 . . . A 6 U C5 . 25603 1 92 . 1 1 6 6 U C5' C 13 65.092 0.010 . 1 . . . A 6 U C5' . 25603 1 93 . 1 1 6 6 U C6 C 13 142.532 0.077 . 1 . . . A 6 U C6 . 25603 1 94 . 1 1 6 6 U N1 N 15 146.651 0.000 . 1 . . . A 6 U N1 . 25603 1 95 . 1 1 6 6 U N3 N 15 162.293 0.069 . 1 . . . A 6 U N3 . 25603 1 96 . 1 1 7 7 U H1' H 1 5.535 0.010 . 1 . . . A 7 U H1' . 25603 1 97 . 1 1 7 7 U H2' H 1 4.380 0.006 . 1 . . . A 7 U H2' . 25603 1 98 . 1 1 7 7 U H3 H 1 13.559 0.001 . 1 . . . A 7 U H3 . 25603 1 99 . 1 1 7 7 U H3' H 1 4.444 0.005 . 1 . . . A 7 U H3' . 25603 1 100 . 1 1 7 7 U H4' H 1 4.252 0.000 . 1 . . . A 7 U H4' . 25603 1 101 . 1 1 7 7 U H5 H 1 5.469 0.004 . 1 . . . A 7 U H5 . 25603 1 102 . 1 1 7 7 U H5' H 1 4.426 0.000 . 2 . . . A 7 U H5' . 25603 1 103 . 1 1 7 7 U H5'' H 1 4.014 0.002 . 2 . . . A 7 U H5'' . 25603 1 104 . 1 1 7 7 U H6 H 1 7.875 0.008 . 1 . . . A 7 U H6 . 25603 1 105 . 1 1 7 7 U C1' C 13 93.821 0.034 . 1 . . . A 7 U C1' . 25603 1 106 . 1 1 7 7 U C2' C 13 75.250 0.049 . 1 . . . A 7 U C2' . 25603 1 107 . 1 1 7 7 U C3' C 13 72.624 0.060 . 1 . . . A 7 U C3' . 25603 1 108 . 1 1 7 7 U C5 C 13 103.368 0.016 . 1 . . . A 7 U C5 . 25603 1 109 . 1 1 7 7 U C5' C 13 64.850 0.016 . 1 . . . A 7 U C5' . 25603 1 110 . 1 1 7 7 U C6 C 13 142.502 0.041 . 1 . . . A 7 U C6 . 25603 1 111 . 1 1 7 7 U N1 N 15 146.409 0.000 . 1 . . . A 7 U N1 . 25603 1 112 . 1 1 7 7 U N3 N 15 162.602 0.000 . 1 . . . A 7 U N3 . 25603 1 113 . 1 1 7 7 U P P 31 -4.252 0.000 . 1 . . . A 7 U P . 25603 1 114 . 1 1 8 8 U H1' H 1 5.459 0.003 . 1 . . . A 8 U H1' . 25603 1 115 . 1 1 8 8 U H2' H 1 4.211 0.007 . 1 . . . A 8 U H2' . 25603 1 116 . 1 1 8 8 U H3 H 1 13.494 0.008 . 1 . . . A 8 U H3 . 25603 1 117 . 1 1 8 8 U H3' H 1 4.343 0.000 . 1 . . . A 8 U H3' . 25603 1 118 . 1 1 8 8 U H4' H 1 4.033 0.000 . 1 . . . A 8 U H4' . 25603 1 119 . 1 1 8 8 U H5 H 1 5.472 0.015 . 1 . . . A 8 U H5 . 25603 1 120 . 1 1 8 8 U H5'' H 1 4.016 0.000 . 1 . . . A 8 U H5'' . 25603 1 121 . 1 1 8 8 U H6 H 1 7.878 0.012 . 1 . . . A 8 U H6 . 25603 1 122 . 1 1 8 8 U C1' C 13 93.959 0.037 . 1 . . . A 8 U C1' . 25603 1 123 . 1 1 8 8 U C2' C 13 75.204 0.024 . 1 . . . A 8 U C2' . 25603 1 124 . 1 1 8 8 U C3' C 13 72.424 0.015 . 1 . . . A 8 U C3' . 25603 1 125 . 1 1 8 8 U C4' C 13 82.229 0.029 . 1 . . . A 8 U C4' . 25603 1 126 . 1 1 8 8 U C5 C 13 103.438 0.000 . 1 . . . A 8 U C5 . 25603 1 127 . 1 1 8 8 U C6 C 13 142.626 0.000 . 1 . . . A 8 U C6 . 25603 1 128 . 1 1 8 8 U N3 N 15 162.608 0.011 . 1 . . . A 8 U N3 . 25603 1 129 . 1 1 8 8 U P P 31 -4.119 0.000 . 1 . . . A 8 U P . 25603 1 130 . 1 1 9 9 U H1' H 1 5.476 0.004 . 1 . . . A 9 U H1' . 25603 1 131 . 1 1 9 9 U H2' H 1 4.042 0.005 . 1 . . . A 9 U H2' . 25603 1 132 . 1 1 9 9 U H3 H 1 13.356 0.011 . 1 . . . A 9 U H3 . 25603 1 133 . 1 1 9 9 U H3' H 1 4.375 0.020 . 1 . . . A 9 U H3' . 25603 1 134 . 1 1 9 9 U H4' H 1 4.248 0.005 . 1 . . . A 9 U H4' . 25603 1 135 . 1 1 9 9 U H5 H 1 5.434 0.003 . 1 . . . A 9 U H5 . 25603 1 136 . 1 1 9 9 U H5'' H 1 3.965 0.000 . 1 . . . A 9 U H5'' . 25603 1 137 . 1 1 9 9 U H6 H 1 7.837 0.005 . 1 . . . A 9 U H6 . 25603 1 138 . 1 1 9 9 U C1' C 13 93.827 0.032 . 1 . . . A 9 U C1' . 25603 1 139 . 1 1 9 9 U C2' C 13 75.361 0.050 . 1 . . . A 9 U C2' . 25603 1 140 . 1 1 9 9 U C3' C 13 72.256 0.028 . 1 . . . A 9 U C3' . 25603 1 141 . 1 1 9 9 U C4' C 13 82.196 0.032 . 1 . . . A 9 U C4' . 25603 1 142 . 1 1 9 9 U C5 C 13 103.074 0.023 . 1 . . . A 9 U C5 . 25603 1 143 . 1 1 9 9 U C6 C 13 142.746 0.058 . 1 . . . A 9 U C6 . 25603 1 144 . 1 1 9 9 U N1 N 15 146.899 0.058 . 1 . . . A 9 U N1 . 25603 1 145 . 1 1 9 9 U N3 N 15 162.156 0.003 . 1 . . . A 9 U N3 . 25603 1 146 . 1 1 9 9 U P P 31 -4.083 0.000 . 1 . . . A 9 U P . 25603 1 147 . 1 1 10 10 C H1' H 1 5.617 0.006 . 1 . . . A 10 C H1' . 25603 1 148 . 1 1 10 10 C H2' H 1 4.164 0.012 . 1 . . . A 10 C H2' . 25603 1 149 . 1 1 10 10 C H3' H 1 4.424 0.004 . 1 . . . A 10 C H3' . 25603 1 150 . 1 1 10 10 C H4' H 1 4.253 0.012 . 1 . . . A 10 C H4' . 25603 1 151 . 1 1 10 10 C H5 H 1 5.436 0.002 . 1 . . . A 10 C H5 . 25603 1 152 . 1 1 10 10 C H5' H 1 4.069 0.000 . 2 . . . A 10 C H5' . 25603 1 153 . 1 1 10 10 C H5'' H 1 3.921 0.008 . 2 . . . A 10 C H5'' . 25603 1 154 . 1 1 10 10 C H6 H 1 7.566 0.049 . 1 . . . A 10 C H6 . 25603 1 155 . 1 1 10 10 C H41 H 1 7.931 0.000 . 1 . . . A 10 C H41 . 25603 1 156 . 1 1 10 10 C H42 H 1 6.762 0.000 . 1 . . . A 10 C H42 . 25603 1 157 . 1 1 10 10 C C1' C 13 91.891 0.031 . 1 . . . A 10 C C1' . 25603 1 158 . 1 1 10 10 C C2' C 13 75.833 0.056 . 1 . . . A 10 C C2' . 25603 1 159 . 1 1 10 10 C C3' C 13 75.746 0.008 . 1 . . . A 10 C C3' . 25603 1 160 . 1 1 10 10 C C4' C 13 83.416 0.041 . 1 . . . A 10 C C4' . 25603 1 161 . 1 1 10 10 C C5 C 13 98.086 0.006 . 1 . . . A 10 C C5 . 25603 1 162 . 1 1 10 10 C C5' C 13 66.629 0.004 . 1 . . . A 10 C C5' . 25603 1 163 . 1 1 10 10 C C6 C 13 142.166 0.013 . 1 . . . A 10 C C6 . 25603 1 164 . 1 1 10 10 C N1 N 15 150.197 0.001 . 1 . . . A 10 C N1 . 25603 1 165 . 1 1 10 10 C N3 N 15 195.532 0.000 . 1 . . . A 10 C N3 . 25603 1 166 . 1 1 10 10 C P P 31 -3.920 0.000 . 1 . . . A 10 C P . 25603 1 167 . 1 1 11 11 U H1' H 1 5.580 0.007 . 1 . . . A 11 U H1' . 25603 1 168 . 1 1 11 11 U H2' H 1 4.194 0.010 . 1 . . . A 11 U H2' . 25603 1 169 . 1 1 11 11 U H3' H 1 4.320 0.009 . 1 . . . A 11 U H3' . 25603 1 170 . 1 1 11 11 U H4' H 1 4.184 0.005 . 1 . . . A 11 U H4' . 25603 1 171 . 1 1 11 11 U H5 H 1 5.626 0.003 . 1 . . . A 11 U H5 . 25603 1 172 . 1 1 11 11 U H5' H 1 3.982 0.014 . 2 . . . A 11 U H5' . 25603 1 173 . 1 1 11 11 U H5'' H 1 3.875 0.012 . 2 . . . A 11 U H5'' . 25603 1 174 . 1 1 11 11 U H6 H 1 7.675 0.006 . 1 . . . A 11 U H6 . 25603 1 175 . 1 1 11 11 U C1' C 13 91.208 0.012 . 1 . . . A 11 U C1' . 25603 1 176 . 1 1 11 11 U C2' C 13 75.590 0.036 . 1 . . . A 11 U C2' . 25603 1 177 . 1 1 11 11 U C3' C 13 76.563 0.035 . 1 . . . A 11 U C3' . 25603 1 178 . 1 1 11 11 U C4' C 13 85.078 0.026 . 1 . . . A 11 U C4' . 25603 1 179 . 1 1 11 11 U C5 C 13 104.843 0.012 . 1 . . . A 11 U C5 . 25603 1 180 . 1 1 11 11 U C5' C 13 67.176 0.045 . 1 . . . A 11 U C5' . 25603 1 181 . 1 1 11 11 U C6 C 13 143.146 0.036 . 1 . . . A 11 U C6 . 25603 1 182 . 1 1 11 11 U N1 N 15 144.018 0.000 . 1 . . . A 11 U N1 . 25603 1 183 . 1 1 11 11 U P P 31 -3.883 0.000 . 1 . . . A 11 U P . 25603 1 184 . 1 1 12 12 G H1' H 1 5.289 0.006 . 1 . . . A 12 G H1' . 25603 1 185 . 1 1 12 12 G H2' H 1 4.309 0.005 . 1 . . . A 12 G H2' . 25603 1 186 . 1 1 12 12 G H3' H 1 4.440 0.006 . 1 . . . A 12 G H3' . 25603 1 187 . 1 1 12 12 G H4' H 1 3.929 0.007 . 1 . . . A 12 G H4' . 25603 1 188 . 1 1 12 12 G H5' H 1 3.839 0.010 . 2 . . . A 12 G H5' . 25603 1 189 . 1 1 12 12 G H5'' H 1 3.950 0.005 . 2 . . . A 12 G H5'' . 25603 1 190 . 1 1 12 12 G H8 H 1 7.671 0.007 . 1 . . . A 12 G H8 . 25603 1 191 . 1 1 12 12 G C1' C 13 89.437 0.032 . 1 . . . A 12 G C1' . 25603 1 192 . 1 1 12 12 G C2' C 13 76.624 0.026 . 1 . . . A 12 G C2' . 25603 1 193 . 1 1 12 12 G C3' C 13 77.596 0.056 . 1 . . . A 12 G C3' . 25603 1 194 . 1 1 12 12 G C4' C 13 85.956 0.023 . 1 . . . A 12 G C4' . 25603 1 195 . 1 1 12 12 G C5' C 13 67.887 0.007 . 1 . . . A 12 G C5' . 25603 1 196 . 1 1 12 12 G C8 C 13 140.127 0.048 . 1 . . . A 12 G C8 . 25603 1 197 . 1 1 12 12 G N9 N 15 168.003 0.022 . 1 . . . A 12 G N9 . 25603 1 198 . 1 1 12 12 G P P 31 -3.841 0.000 . 1 . . . A 12 G P . 25603 1 199 . 1 1 13 13 U H1' H 1 5.722 0.008 . 1 . . . A 13 U H1' . 25603 1 200 . 1 1 13 13 U H2' H 1 4.141 0.016 . 1 . . . A 13 U H2' . 25603 1 201 . 1 1 13 13 U H3' H 1 4.562 0.010 . 1 . . . A 13 U H3' . 25603 1 202 . 1 1 13 13 U H4' H 1 4.166 0.013 . 1 . . . A 13 U H4' . 25603 1 203 . 1 1 13 13 U H5 H 1 5.659 0.003 . 1 . . . A 13 U H5 . 25603 1 204 . 1 1 13 13 U H5' H 1 3.639 0.007 . 2 . . . A 13 U H5' . 25603 1 205 . 1 1 13 13 U H5'' H 1 3.762 0.009 . 2 . . . A 13 U H5'' . 25603 1 206 . 1 1 13 13 U H6 H 1 7.557 0.005 . 1 . . . A 13 U H6 . 25603 1 207 . 1 1 13 13 U C1' C 13 89.501 0.042 . 1 . . . A 13 U C1' . 25603 1 208 . 1 1 13 13 U C2' C 13 75.712 0.030 . 1 . . . A 13 U C2' . 25603 1 209 . 1 1 13 13 U C3' C 13 77.543 0.043 . 1 . . . A 13 U C3' . 25603 1 210 . 1 1 13 13 U C4' C 13 85.178 0.026 . 1 . . . A 13 U C4' . 25603 1 211 . 1 1 13 13 U C5 C 13 105.534 0.004 . 1 . . . A 13 U C5 . 25603 1 212 . 1 1 13 13 U C5' C 13 68.030 0.026 . 1 . . . A 13 U C5' . 25603 1 213 . 1 1 13 13 U C6 C 13 143.840 0.047 . 1 . . . A 13 U C6 . 25603 1 214 . 1 1 13 13 U N1 N 15 143.576 0.010 . 1 . . . A 13 U N1 . 25603 1 215 . 1 1 13 13 U P P 31 -3.071 0.000 . 1 . . . A 13 U P . 25603 1 216 . 1 1 14 14 G H1 H 1 11.988 0.044 . 1 . . . A 14 G H1 . 25603 1 217 . 1 1 14 14 G H1' H 1 5.624 0.008 . 1 . . . A 14 G H1' . 25603 1 218 . 1 1 14 14 G H2' H 1 4.756 0.008 . 1 . . . A 14 G H2' . 25603 1 219 . 1 1 14 14 G H3' H 1 4.550 0.006 . 1 . . . A 14 G H3' . 25603 1 220 . 1 1 14 14 G H4' H 1 4.418 0.007 . 1 . . . A 14 G H4' . 25603 1 221 . 1 1 14 14 G H5' H 1 4.091 0.005 . 2 . . . A 14 G H5' . 25603 1 222 . 1 1 14 14 G H5'' H 1 4.089 0.003 . 2 . . . A 14 G H5'' . 25603 1 223 . 1 1 14 14 G H8 H 1 7.940 0.003 . 1 . . . A 14 G H8 . 25603 1 224 . 1 1 14 14 G C1' C 13 88.547 0.021 . 1 . . . A 14 G C1' . 25603 1 225 . 1 1 14 14 G C2' C 13 74.619 0.046 . 1 . . . A 14 G C2' . 25603 1 226 . 1 1 14 14 G C3' C 13 76.128 0.064 . 1 . . . A 14 G C3' . 25603 1 227 . 1 1 14 14 G C4' C 13 84.263 0.040 . 1 . . . A 14 G C4' . 25603 1 228 . 1 1 14 14 G C5' C 13 69.064 0.006 . 1 . . . A 14 G C5' . 25603 1 229 . 1 1 14 14 G C8 C 13 138.131 0.006 . 1 . . . A 14 G C8 . 25603 1 230 . 1 1 14 14 G N1 N 15 146.915 0.035 . 1 . . . A 14 G N1 . 25603 1 231 . 1 1 14 14 G N9 N 15 166.724 0.000 . 1 . . . A 14 G N9 . 25603 1 232 . 1 1 14 14 G P P 31 -3.462 0.000 . 1 . . . A 14 G P . 25603 1 233 . 1 1 15 15 A H1' H 1 5.897 0.004 . 1 . . . A 15 A H1' . 25603 1 234 . 1 1 15 15 A H2 H 1 7.117 0.003 . 1 . . . A 15 A H2 . 25603 1 235 . 1 1 15 15 A H2' H 1 4.570 0.007 . 1 . . . A 15 A H2' . 25603 1 236 . 1 1 15 15 A H3' H 1 4.490 0.012 . 1 . . . A 15 A H3' . 25603 1 237 . 1 1 15 15 A H4' H 1 4.494 0.008 . 1 . . . A 15 A H4' . 25603 1 238 . 1 1 15 15 A H5'' H 1 4.335 0.007 . 1 . . . A 15 A H5'' . 25603 1 239 . 1 1 15 15 A H8 H 1 7.907 0.006 . 1 . . . A 15 A H8 . 25603 1 240 . 1 1 15 15 A C1' C 13 92.903 0.024 . 1 . . . A 15 A C1' . 25603 1 241 . 1 1 15 15 A C2 C 13 153.033 0.035 . 1 . . . A 15 A C2 . 25603 1 242 . 1 1 15 15 A C2' C 13 75.409 0.056 . 1 . . . A 15 A C2' . 25603 1 243 . 1 1 15 15 A C3' C 13 73.904 0.056 . 1 . . . A 15 A C3' . 25603 1 244 . 1 1 15 15 A C4' C 13 83.119 0.059 . 1 . . . A 15 A C4' . 25603 1 245 . 1 1 15 15 A C5' C 13 67.899 0.018 . 1 . . . A 15 A C5' . 25603 1 246 . 1 1 15 15 A C8 C 13 140.527 0.061 . 1 . . . A 15 A C8 . 25603 1 247 . 1 1 15 15 A N1 N 15 220.526 0.000 . 1 . . . A 15 A N1 . 25603 1 248 . 1 1 15 15 A N9 N 15 169.918 0.001 . 1 . . . A 15 A N9 . 25603 1 249 . 1 1 15 15 A P P 31 -2.905 0.000 . 1 . . . A 15 A P . 25603 1 250 . 1 1 16 16 A H1' H 1 5.737 0.018 . 1 . . . A 16 A H1' . 25603 1 251 . 1 1 16 16 A H2 H 1 6.999 0.004 . 1 . . . A 16 A H2 . 25603 1 252 . 1 1 16 16 A H2' H 1 4.374 0.006 . 1 . . . A 16 A H2' . 25603 1 253 . 1 1 16 16 A H3' H 1 4.536 0.005 . 1 . . . A 16 A H3' . 25603 1 254 . 1 1 16 16 A H4' H 1 4.355 0.041 . 1 . . . A 16 A H4' . 25603 1 255 . 1 1 16 16 A H5' H 1 4.250 0.002 . 2 . . . A 16 A H5' . 25603 1 256 . 1 1 16 16 A H5'' H 1 4.047 0.009 . 2 . . . A 16 A H5'' . 25603 1 257 . 1 1 16 16 A H8 H 1 7.592 0.004 . 1 . . . A 16 A H8 . 25603 1 258 . 1 1 16 16 A C1' C 13 92.502 0.018 . 1 . . . A 16 A C1' . 25603 1 259 . 1 1 16 16 A C2 C 13 152.796 0.031 . 1 . . . A 16 A C2 . 25603 1 260 . 1 1 16 16 A C2' C 13 75.627 0.027 . 1 . . . A 16 A C2' . 25603 1 261 . 1 1 16 16 A C3' C 13 75.625 0.003 . 1 . . . A 16 A C3' . 25603 1 262 . 1 1 16 16 A C4' C 13 81.910 0.000 . 1 . . . A 16 A C4' . 25603 1 263 . 1 1 16 16 A C5' C 13 66.537 0.016 . 1 . . . A 16 A C5' . 25603 1 264 . 1 1 16 16 A C8 C 13 139.163 0.043 . 1 . . . A 16 A C8 . 25603 1 265 . 1 1 16 16 A N1 N 15 220.341 0.000 . 1 . . . A 16 A N1 . 25603 1 266 . 1 1 16 16 A P P 31 -3.747 0.000 . 1 . . . A 16 A P . 25603 1 267 . 1 1 17 17 A H1' H 1 5.621 0.006 . 1 . . . A 17 A H1' . 25603 1 268 . 1 1 17 17 A H2 H 1 7.002 0.005 . 1 . . . A 17 A H2 . 25603 1 269 . 1 1 17 17 A H2' H 1 4.328 0.010 . 1 . . . A 17 A H2' . 25603 1 270 . 1 1 17 17 A H3' H 1 4.473 0.018 . 1 . . . A 17 A H3' . 25603 1 271 . 1 1 17 17 A H4' H 1 4.345 0.010 . 1 . . . A 17 A H4' . 25603 1 272 . 1 1 17 17 A H5' H 1 4.417 0.009 . 2 . . . A 17 A H5' . 25603 1 273 . 1 1 17 17 A H5'' H 1 3.988 0.012 . 2 . . . A 17 A H5'' . 25603 1 274 . 1 1 17 17 A H8 H 1 7.485 0.005 . 1 . . . A 17 A H8 . 25603 1 275 . 1 1 17 17 A H61 H 1 6.581 0.000 . 1 . . . A 17 A H61 . 25603 1 276 . 1 1 17 17 A C1' C 13 92.501 0.082 . 1 . . . A 17 A C1' . 25603 1 277 . 1 1 17 17 A C2 C 13 152.796 0.031 . 1 . . . A 17 A C2 . 25603 1 278 . 1 1 17 17 A C2' C 13 75.563 0.057 . 1 . . . A 17 A C2' . 25603 1 279 . 1 1 17 17 A C3' C 13 72.791 0.017 . 1 . . . A 17 A C3' . 25603 1 280 . 1 1 17 17 A C4' C 13 81.932 0.034 . 1 . . . A 17 A C4' . 25603 1 281 . 1 1 17 17 A C5' C 13 65.137 0.070 . 1 . . . A 17 A C5' . 25603 1 282 . 1 1 17 17 A C8 C 13 139.032 0.041 . 1 . . . A 17 A C8 . 25603 1 283 . 1 1 17 17 A N1 N 15 220.357 0.000 . 1 . . . A 17 A N1 . 25603 1 284 . 1 1 17 17 A N9 N 15 170.131 0.008 . 1 . . . A 17 A N9 . 25603 1 285 . 1 1 17 17 A P P 31 -3.547 0.000 . 1 . . . A 17 A P . 25603 1 286 . 1 1 18 18 A H1' H 1 5.732 0.004 . 1 . . . A 18 A H1' . 25603 1 287 . 1 1 18 18 A H2 H 1 7.621 0.002 . 1 . . . A 18 A H2 . 25603 1 288 . 1 1 18 18 A H2' H 1 4.332 0.010 . 1 . . . A 18 A H2' . 25603 1 289 . 1 1 18 18 A H3' H 1 4.390 0.008 . 1 . . . A 18 A H3' . 25603 1 290 . 1 1 18 18 A H4' H 1 4.354 0.000 . 1 . . . A 18 A H4' . 25603 1 291 . 1 1 18 18 A H5' H 1 4.427 0.001 . 2 . . . A 18 A H5' . 25603 1 292 . 1 1 18 18 A H5'' H 1 3.974 0.012 . 2 . . . A 18 A H5'' . 25603 1 293 . 1 1 18 18 A H8 H 1 7.583 0.009 . 1 . . . A 18 A H8 . 25603 1 294 . 1 1 18 18 A C1' C 13 92.501 0.020 . 1 . . . A 18 A C1' . 25603 1 295 . 1 1 18 18 A C2 C 13 153.930 0.035 . 1 . . . A 18 A C2 . 25603 1 296 . 1 1 18 18 A C2' C 13 75.532 0.046 . 1 . . . A 18 A C2' . 25603 1 297 . 1 1 18 18 A C3' C 13 72.528 0.065 . 1 . . . A 18 A C3' . 25603 1 298 . 1 1 18 18 A C4' C 13 81.896 0.011 . 1 . . . A 18 A C4' . 25603 1 299 . 1 1 18 18 A C5' C 13 65.049 0.029 . 1 . . . A 18 A C5' . 25603 1 300 . 1 1 18 18 A C8 C 13 138.870 0.032 . 1 . . . A 18 A C8 . 25603 1 301 . 1 1 18 18 A N1 N 15 221.549 0.000 . 1 . . . A 18 A N1 . 25603 1 302 . 1 1 18 18 A N9 N 15 170.604 0.054 . 1 . . . A 18 A N9 . 25603 1 303 . 1 1 18 18 A P P 31 -3.819 0.000 . 1 . . . A 18 A P . 25603 1 304 . 1 1 19 19 C H1' H 1 5.177 0.005 . 1 . . . A 19 C H1' . 25603 1 305 . 1 1 19 19 C H2' H 1 4.237 0.005 . 1 . . . A 19 C H2' . 25603 1 306 . 1 1 19 19 C H3' H 1 4.160 0.014 . 1 . . . A 19 C H3' . 25603 1 307 . 1 1 19 19 C H4' H 1 4.203 0.017 . 1 . . . A 19 C H4' . 25603 1 308 . 1 1 19 19 C H5 H 1 4.999 0.006 . 1 . . . A 19 C H5 . 25603 1 309 . 1 1 19 19 C H5' H 1 4.307 0.006 . 2 . . . A 19 C H5' . 25603 1 310 . 1 1 19 19 C H5'' H 1 3.891 0.008 . 2 . . . A 19 C H5'' . 25603 1 311 . 1 1 19 19 C H6 H 1 7.071 0.009 . 1 . . . A 19 C H6 . 25603 1 312 . 1 1 19 19 C H41 H 1 7.907 0.000 . 1 . . . A 19 C H41 . 25603 1 313 . 1 1 19 19 C H42 H 1 6.587 0.000 . 1 . . . A 19 C H42 . 25603 1 314 . 1 1 19 19 C C1' C 13 93.441 0.014 . 1 . . . A 19 C C1' . 25603 1 315 . 1 1 19 19 C C2' C 13 75.478 0.025 . 1 . . . A 19 C C2' . 25603 1 316 . 1 1 19 19 C C3' C 13 72.355 0.042 . 1 . . . A 19 C C3' . 25603 1 317 . 1 1 19 19 C C4' C 13 81.753 0.041 . 1 . . . A 19 C C4' . 25603 1 318 . 1 1 19 19 C C5 C 13 97.578 0.015 . 1 . . . A 19 C C5 . 25603 1 319 . 1 1 19 19 C C5' C 13 64.794 0.006 . 1 . . . A 19 C C5' . 25603 1 320 . 1 1 19 19 C C6 C 13 139.676 0.030 . 1 . . . A 19 C C6 . 25603 1 321 . 1 1 19 19 C N1 N 15 149.863 0.012 . 1 . . . A 19 C N1 . 25603 1 322 . 1 1 19 19 C N3 N 15 195.710 0.000 . 1 . . . A 19 C N3 . 25603 1 323 . 1 1 19 19 C P P 31 -4.078 0.000 . 1 . . . A 19 C P . 25603 1 324 . 1 1 20 20 G H1' H 1 5.577 0.010 . 1 . . . A 20 G H1' . 25603 1 325 . 1 1 20 20 G H2' H 1 4.191 0.012 . 1 . . . A 20 G H2' . 25603 1 326 . 1 1 20 20 G H3' H 1 4.437 0.016 . 1 . . . A 20 G H3' . 25603 1 327 . 1 1 20 20 G H4' H 1 4.235 0.012 . 1 . . . A 20 G H4' . 25603 1 328 . 1 1 20 20 G H5' H 1 3.926 0.008 . 2 . . . A 20 G H5' . 25603 1 329 . 1 1 20 20 G H5'' H 1 4.249 0.000 . 2 . . . A 20 G H5'' . 25603 1 330 . 1 1 20 20 G H8 H 1 7.383 0.008 . 1 . . . A 20 G H8 . 25603 1 331 . 1 1 20 20 G C1' C 13 92.568 0.049 . 1 . . . A 20 G C1' . 25603 1 332 . 1 1 20 20 G C2' C 13 75.644 0.048 . 1 . . . A 20 G C2' . 25603 1 333 . 1 1 20 20 G C3' C 13 73.475 0.023 . 1 . . . A 20 G C3' . 25603 1 334 . 1 1 20 20 G C4' C 13 82.796 0.027 . 1 . . . A 20 G C4' . 25603 1 335 . 1 1 20 20 G C5' C 13 65.513 0.017 . 1 . . . A 20 G C5' . 25603 1 336 . 1 1 20 20 G C8 C 13 136.919 0.014 . 1 . . . A 20 G C8 . 25603 1 337 . 1 1 20 20 G N9 N 15 169.466 0.026 . 1 . . . A 20 G N9 . 25603 1 338 . 1 1 20 20 G P P 31 -3.740 0.000 . 1 . . . A 20 G P . 25603 1 339 . 1 1 21 21 G H1' H 1 5.531 0.022 . 1 . . . A 21 G H1' . 25603 1 340 . 1 1 21 21 G H2' H 1 4.473 0.007 . 1 . . . A 21 G H2' . 25603 1 341 . 1 1 21 21 G H3' H 1 4.437 0.012 . 1 . . . A 21 G H3' . 25603 1 342 . 1 1 21 21 G H4' H 1 4.275 0.004 . 1 . . . A 21 G H4' . 25603 1 343 . 1 1 21 21 G H5' H 1 4.257 0.014 . 2 . . . A 21 G H5' . 25603 1 344 . 1 1 21 21 G H5'' H 1 3.939 0.010 . 2 . . . A 21 G H5'' . 25603 1 345 . 1 1 21 21 G H8 H 1 7.420 0.010 . 1 . . . A 21 G H8 . 25603 1 346 . 1 1 21 21 G C1' C 13 91.216 0.077 . 1 . . . A 21 G C1' . 25603 1 347 . 1 1 21 21 G C2' C 13 75.082 0.034 . 1 . . . A 21 G C2' . 25603 1 348 . 1 1 21 21 G C3' C 13 75.121 0.000 . 1 . . . A 21 G C3' . 25603 1 349 . 1 1 21 21 G C4' C 13 84.201 0.028 . 1 . . . A 21 G C4' . 25603 1 350 . 1 1 21 21 G C5' C 13 66.010 0.008 . 1 . . . A 21 G C5' . 25603 1 351 . 1 1 21 21 G C8 C 13 138.239 0.044 . 1 . . . A 21 G C8 . 25603 1 352 . 1 1 21 21 G N9 N 15 167.809 0.007 . 1 . . . A 21 G N9 . 25603 1 353 . 1 1 21 21 G P P 31 -3.954 0.000 . 1 . . . A 21 G P . 25603 1 354 . 1 1 22 22 U H1' H 1 5.630 0.012 . 1 . . . A 22 U H1' . 25603 1 355 . 1 1 22 22 U H2' H 1 4.083 0.010 . 1 . . . A 22 U H2' . 25603 1 356 . 1 1 22 22 U H3' H 1 4.412 0.005 . 1 . . . A 22 U H3' . 25603 1 357 . 1 1 22 22 U H4' H 1 4.242 0.008 . 1 . . . A 22 U H4' . 25603 1 358 . 1 1 22 22 U H5 H 1 5.424 0.009 . 1 . . . A 22 U H5 . 25603 1 359 . 1 1 22 22 U H5' H 1 3.923 0.008 . 2 . . . A 22 U H5' . 25603 1 360 . 1 1 22 22 U H5'' H 1 4.059 0.005 . 2 . . . A 22 U H5'' . 25603 1 361 . 1 1 22 22 U H6 H 1 7.510 0.003 . 1 . . . A 22 U H6 . 25603 1 362 . 1 1 22 22 U C1' C 13 91.020 0.031 . 1 . . . A 22 U C1' . 25603 1 363 . 1 1 22 22 U C2' C 13 75.767 0.056 . 1 . . . A 22 U C2' . 25603 1 364 . 1 1 22 22 U C3' C 13 75.716 0.050 . 1 . . . A 22 U C3' . 25603 1 365 . 1 1 22 22 U C4' C 13 84.345 0.027 . 1 . . . A 22 U C4' . 25603 1 366 . 1 1 22 22 U C5 C 13 104.837 0.035 . 1 . . . A 22 U C5 . 25603 1 367 . 1 1 22 22 U C5' C 13 66.887 0.000 . 1 . . . A 22 U C5' . 25603 1 368 . 1 1 22 22 U C6 C 13 142.401 0.040 . 1 . . . A 22 U C6 . 25603 1 369 . 1 1 22 22 U N1 N 15 144.128 0.015 . 1 . . . A 22 U N1 . 25603 1 370 . 1 1 22 22 U P P 31 -3.861 0.000 . 1 . . . A 22 U P . 25603 1 371 . 1 1 23 23 U H1' H 1 5.794 0.004 . 1 . . . A 23 U H1' . 25603 1 372 . 1 1 23 23 U H2' H 1 4.920 0.006 . 1 . . . A 23 U H2' . 25603 1 373 . 1 1 23 23 U H3' H 1 4.851 0.005 . 1 . . . A 23 U H3' . 25603 1 374 . 1 1 23 23 U H4' H 1 4.294 0.009 . 1 . . . A 23 U H4' . 25603 1 375 . 1 1 23 23 U H5 H 1 5.596 0.006 . 1 . . . A 23 U H5 . 25603 1 376 . 1 1 23 23 U H5' H 1 3.982 0.005 . 2 . . . A 23 U H5' . 25603 1 377 . 1 1 23 23 U H5'' H 1 4.126 0.007 . 2 . . . A 23 U H5'' . 25603 1 378 . 1 1 23 23 U H6 H 1 7.516 0.002 . 1 . . . A 23 U H6 . 25603 1 379 . 1 1 23 23 U C1' C 13 94.550 0.095 . 1 . . . A 23 U C1' . 25603 1 380 . 1 1 23 23 U C2' C 13 83.547 0.017 . 1 . . . A 23 U C2' . 25603 1 381 . 1 1 23 23 U C3' C 13 79.500 0.026 . 1 . . . A 23 U C3' . 25603 1 382 . 1 1 23 23 U C4' C 13 86.591 0.015 . 1 . . . A 23 U C4' . 25603 1 383 . 1 1 23 23 U C5 C 13 104.782 0.014 . 1 . . . A 23 U C5 . 25603 1 384 . 1 1 23 23 U C5' C 13 67.343 0.016 . 1 . . . A 23 U C5' . 25603 1 385 . 1 1 23 23 U C6 C 13 145.441 0.019 . 1 . . . A 23 U C6 . 25603 1 386 . 1 1 23 23 U N1 N 15 145.696 0.030 . 1 . . . A 23 U N1 . 25603 1 387 . 1 1 23 23 U P P 31 -4.079 0.000 . 1 . . . A 23 U P . 25603 1 stop_ save_