data_15417 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15417 _Entry.Title ; Solution Structure of the Frameshift-Inducing RNA Stem-Loop in SIV ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-08-04 _Entry.Accession_date 2007-08-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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 Ryan Marcheschi . J. . 15417 2 David Staple . W. . 15417 3 Samuel Butcher . E. . 15417 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' . 15417 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Frameshifting . 15417 HIV-2 . 15417 'RNA Stem-Loop' . 15417 SIV . 15417 Triloop . 15417 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15417 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 137 15417 '15N chemical shifts' 11 15417 '1H chemical shifts' 249 15417 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 3 . . 2009-06-18 2007-08-04 update BMRB 'added time domain data' 15417 2 . . 2008-07-03 2007-08-04 update BMRB 'complete entry citation' 15417 1 . . 2007-09-18 2007-08-04 original author 'original release' 15417 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JTP 'BMRB Entry Tracking System' 15417 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15417 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17868691 _Citation.Full_citation . _Citation.Title 'Programmed Ribosomal Frameshifting in SIV is Induced by a Highly Structured RNA Stem-Loop' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 373 _Citation.Journal_issue 3 _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 652 _Citation.Page_last 663 _Citation.Year 2007 _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 Ryan Marcheschi . J. . 15417 1 2 David Staple . W. . 15417 1 3 Samuel Butcher . E. . 15417 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15417 _Assembly.ID 1 _Assembly.Name 34mer_RNA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 1 $SIV_RNA_(34-MER) A . yes native no no . . . 15417 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SIV_RNA_(34-MER) _Entity.Sf_category entity _Entity.Sf_framecode SIV_RNA_(34-MER) _Entity.Entry_ID 15417 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SIV_RNA_(34-MER) _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 ; GGAUGGGGAAAGAAGCCCCG CAAUUUCCCCAUCC ; _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 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . 15417 1 2 . G . 15417 1 3 . A . 15417 1 4 . U . 15417 1 5 . G . 15417 1 6 . G . 15417 1 7 . G . 15417 1 8 . G . 15417 1 9 . A . 15417 1 10 . A . 15417 1 11 . A . 15417 1 12 . G . 15417 1 13 . A . 15417 1 14 . A . 15417 1 15 . G . 15417 1 16 . C . 15417 1 17 . C . 15417 1 18 . C . 15417 1 19 . C . 15417 1 20 . G . 15417 1 21 . C . 15417 1 22 . A . 15417 1 23 . A . 15417 1 24 . U . 15417 1 25 . U . 15417 1 26 . U . 15417 1 27 . C . 15417 1 28 . C . 15417 1 29 . C . 15417 1 30 . C . 15417 1 31 . A . 15417 1 32 . U . 15417 1 33 . C . 15417 1 34 . C . 15417 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 15417 1 . G 2 2 15417 1 . A 3 3 15417 1 . U 4 4 15417 1 . G 5 5 15417 1 . G 6 6 15417 1 . G 7 7 15417 1 . G 8 8 15417 1 . A 9 9 15417 1 . A 10 10 15417 1 . A 11 11 15417 1 . G 12 12 15417 1 . A 13 13 15417 1 . A 14 14 15417 1 . G 15 15 15417 1 . C 16 16 15417 1 . C 17 17 15417 1 . C 18 18 15417 1 . C 19 19 15417 1 . G 20 20 15417 1 . C 21 21 15417 1 . A 22 22 15417 1 . A 23 23 15417 1 . U 24 24 15417 1 . U 25 25 15417 1 . U 26 26 15417 1 . C 27 27 15417 1 . C 28 28 15417 1 . C 29 29 15417 1 . C 30 30 15417 1 . A 31 31 15417 1 . U 32 32 15417 1 . C 33 33 15417 1 . C 34 34 15417 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 15417 _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 $SIV_RNA_(34-MER) . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15417 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 15417 _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 $SIV_RNA_(34-MER) . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'In vitro transcription using purified T7 RNA polymerase and synthetic DNA oligonucleotides' . . 15417 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15417 _Sample.ID 1 _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 'SIV17-50 RNA (34-MER)' 'natural abundance' . . 1 $SIV_RNA_(34-MER) . . 1 . . mM . . . . 15417 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15417 1 3 D2O . . . . . . . 10 . . % . . . . 15417 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15417 _Sample.ID 2 _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 'SIV17-50 RNA (34-MER)' 'natural abundance' . . 1 $SIV_RNA_(34-MER) . . 1 . . mM . . . . 15417 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15417 2 3 D2O . . . . . . . 10 . . % . . . . 15417 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 15417 _Sample.ID 3 _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 'SIV17-50 RNA (34-MER)' '[U-100% 13C; U-100% 15N]' . . 1 $SIV_RNA_(34-MER) . . 1 . . mM . . . . 15417 3 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15417 3 3 D2O . . . . . . . 10 . . % . . . . 15417 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 15417 _Sample.ID 4 _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 'SIV17-50 RNA (34-MER)' '[U-100% 13C; U-100% 15N]' . . 1 $SIV_RNA_(34-MER) . . 1 . . mM . . . . 15417 4 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15417 4 3 D2O . . . . . . . 10 . . % . . . . 15417 4 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 15417 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 15417 1 pressure 1 . atm 15417 1 temperature 277 . K 15417 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 15417 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 15417 2 pressure 1 . atm 15417 2 temperature 283 . K 15417 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 15417 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 15417 3 pressure 1 . atm 15417 3 temperature 303 . K 15417 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 15417 _Sample_condition_list.ID 4 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 15417 4 pressure 1 . atm 15417 4 temperature 308 . K 15417 4 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15417 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15417 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15417 1 processing 15417 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15417 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.111 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15417 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15417 2 'peak picking' 15417 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15417 _Software.ID 3 _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' . . 15417 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15417 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15417 _Software.ID 4 _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' . . 15417 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15417 4 'structure solution' 15417 4 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15417 _Software.ID 5 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15417 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15417 5 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15417 _Software.ID 6 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15417 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15417 6 'peak picking' 15417 6 processing 15417 6 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 15417 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15417 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 15417 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 15417 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 15417 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_6 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_6 _NMR_spectrometer.Entry_ID 15417 _NMR_spectrometer.ID 6 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 15417 _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 DMX . 750 . . . 15417 1 2 spectrometer_2 Bruker DMX . 600 . . . 15417 1 3 spectrometer_3 Varian INOVA . 600 . . . 15417 1 4 spectrometer_4 Varian INOVA . 800 . . . 15417 1 5 spectrometer_5 Bruker DMX . 500 . . . 15417 1 6 spectrometer_6 Varian INOVA . 900 . . . 15417 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 15417 _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 TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15417 1 2 '2D 1H-1H NOESY' yes 1 . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15417 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15417 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15417 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15417 1 6 '3D 1H-13C-1H HCCH-TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15417 1 7 '3D NOESY-HMQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15417 1 8 'J-MODULATED 1H-13C CT-HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15417 1 9 'J-MODULATED 1H-13C CT-HSQC' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15417 1 10 '2D 1H-1H NOESY' yes 2 . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15417 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 15417 _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 water protons . . . . ppm 4.76 n/a indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 15417 1 H 1 water protons . . . . ppm 4.76 internal direct 1 . . . 1 $entry_citation . . 1 $entry_citation 15417 1 N 15 water protons . . . . ppm 4.76 n/a indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 15417 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 15417 _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 2 '2D 1H-1H NOESY' . . . 15417 1 4 '2D 1H-15N HSQC' . . . 15417 1 5 '2D 1H-13C HSQC' . . . 15417 1 10 '2D 1H-1H NOESY' . . . 15417 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 5.841 0.009 . 1 . . . . 17 G H1' . 15417 1 2 . 1 1 1 1 G H2' H 1 4.946 0.009 . 1 . . . . 17 G H2' . 15417 1 3 . 1 1 1 1 G H3' H 1 4.771 0.012 . 1 . . . . 17 G H3' . 15417 1 4 . 1 1 1 1 G H4' H 1 4.548 0.021 . 1 . . . . 17 G H4' . 15417 1 5 . 1 1 1 1 G H5' H 1 4.276 0.015 . 4 . . . . 17 G H5' . 15417 1 6 . 1 1 1 1 G H8 H 1 8.189 0.019 . 1 . . . . 17 G H8 . 15417 1 7 . 1 1 1 1 G C1' C 13 90.813 0.010 . 1 . . . . 17 G C1' . 15417 1 8 . 1 1 1 1 G C2' C 13 75.061 0.034 . 1 . . . . 17 G C2' . 15417 1 9 . 1 1 1 1 G C3' C 13 74.940 0.200 . 1 . . . . 17 G C3' . 15417 1 10 . 1 1 1 1 G C4' C 13 83.587 0.200 . 1 . . . . 17 G C4' . 15417 1 11 . 1 1 1 1 G C8 C 13 139.438 0.200 . 1 . . . . 17 G C8 . 15417 1 12 . 1 1 2 2 G H1 H 1 12.254 0.139 . 1 . . . . 18 G H1 . 15417 1 13 . 1 1 2 2 G H1' H 1 5.918 0.020 . 1 . . . . 18 G H1' . 15417 1 14 . 1 1 2 2 G H2' H 1 4.736 0.054 . 1 . . . . 18 G H2' . 15417 1 15 . 1 1 2 2 G H3' H 1 4.889 0.080 . 1 . . . . 18 G H3' . 15417 1 16 . 1 1 2 2 G H4' H 1 4.596 0.010 . 1 . . . . 18 G H4' . 15417 1 17 . 1 1 2 2 G H5' H 1 4.281 0.017 . 4 . . . . 18 G H5' . 15417 1 18 . 1 1 2 2 G H8 H 1 7.567 0.008 . 1 . . . . 18 G H8 . 15417 1 19 . 1 1 2 2 G H21 H 1 5.728 0.050 . 4 . . . . 18 G H21 . 15417 1 20 . 1 1 2 2 G H22 H 1 6.718 0.007 . 4 . . . . 18 G H22 . 15417 1 21 . 1 1 2 2 G C1' C 13 92.530 0.129 . 1 . . . . 18 G C1' . 15417 1 22 . 1 1 2 2 G C2' C 13 75.417 0.123 . 1 . . . . 18 G C2' . 15417 1 23 . 1 1 2 2 G C3' C 13 75.603 0.200 . 1 . . . . 18 G C3' . 15417 1 24 . 1 1 2 2 G C4' C 13 82.882 0.035 . 1 . . . . 18 G C4' . 15417 1 25 . 1 1 2 2 G C5' C 13 71.132 0.200 . 1 . . . . 18 G C5' . 15417 1 26 . 1 1 2 2 G C8 C 13 137.299 0.200 . 1 . . . . 18 G C8 . 15417 1 27 . 1 1 2 2 G N1 N 15 146.605 0.038 . 1 . . . . 18 G N1 . 15417 1 28 . 1 1 3 3 A H1' H 1 6.004 0.025 . 1 . . . . 19 A H1' . 15417 1 29 . 1 1 3 3 A H2 H 1 7.731 0.066 . 1 . . . . 19 A H2 . 15417 1 30 . 1 1 3 3 A H2' H 1 4.541 0.006 . 1 . . . . 19 A H2' . 15417 1 31 . 1 1 3 3 A H3' H 1 4.586 0.005 . 1 . . . . 19 A H3' . 15417 1 32 . 1 1 3 3 A H4' H 1 4.545 0.050 . 1 . . . . 19 A H4' . 15417 1 33 . 1 1 3 3 A H5' H 1 4.171 0.003 . 4 . . . . 19 A H5' . 15417 1 34 . 1 1 3 3 A H5'' H 1 4.159 0.002 . 4 . . . . 19 A H5'' . 15417 1 35 . 1 1 3 3 A H8 H 1 7.781 0.039 . 1 . . . . 19 A H8 . 15417 1 36 . 1 1 3 3 A H61 H 1 6.401 0.050 . 4 . . . . 19 A H61 . 15417 1 37 . 1 1 3 3 A H62 H 1 7.801 0.050 . 4 . . . . 19 A H62 . 15417 1 38 . 1 1 3 3 A C1' C 13 93.057 0.094 . 1 . . . . 19 A C1' . 15417 1 39 . 1 1 3 3 A C2 C 13 153.745 0.200 . 1 . . . . 19 A C2 . 15417 1 40 . 1 1 3 3 A C2' C 13 74.992 0.200 . 1 . . . . 19 A C2' . 15417 1 41 . 1 1 3 3 A C3' C 13 72.041 0.200 . 1 . . . . 19 A C3' . 15417 1 42 . 1 1 3 3 A C5' C 13 63.927 0.200 . 1 . . . . 19 A C5' . 15417 1 43 . 1 1 3 3 A C8 C 13 139.444 0.200 . 1 . . . . 19 A C8 . 15417 1 44 . 1 1 4 4 U H1' H 1 5.475 0.025 . 1 . . . . 20 U H1' . 15417 1 45 . 1 1 4 4 U H2' H 1 4.515 0.007 . 1 . . . . 20 U H2' . 15417 1 46 . 1 1 4 4 U H3 H 1 13.373 0.111 . 1 . . . . 20 U H3 . 15417 1 47 . 1 1 4 4 U H3' H 1 4.479 0.004 . 1 . . . . 20 U H3' . 15417 1 48 . 1 1 4 4 U H4' H 1 4.441 0.004 . 1 . . . . 20 U H4' . 15417 1 49 . 1 1 4 4 U H5 H 1 5.037 0.031 . 1 . . . . 20 U H5 . 15417 1 50 . 1 1 4 4 U H5' H 1 4.085 0.003 . 4 . . . . 20 U H5' . 15417 1 51 . 1 1 4 4 U H6 H 1 7.464 0.040 . 1 . . . . 20 U H6 . 15417 1 52 . 1 1 4 4 U C1' C 13 93.129 0.200 . 1 . . . . 20 U C1' . 15417 1 53 . 1 1 4 4 U C5 C 13 102.622 0.200 . 1 . . . . 20 U C5 . 15417 1 54 . 1 1 4 4 U C6 C 13 140.930 0.200 . 1 . . . . 20 U C6 . 15417 1 55 . 1 1 5 5 G H1 H 1 11.812 0.068 . 1 . . . . 21 G H1 . 15417 1 56 . 1 1 5 5 G H1' H 1 5.816 0.040 . 1 . . . . 21 G H1' . 15417 1 57 . 1 1 5 5 G H2' H 1 4.606 0.016 . 1 . . . . 21 G H2' . 15417 1 58 . 1 1 5 5 G H3' H 1 4.517 0.008 . 1 . . . . 21 G H3' . 15417 1 59 . 1 1 5 5 G H4' H 1 4.378 0.007 . 1 . . . . 21 G H4' . 15417 1 60 . 1 1 5 5 G H5' H 1 4.157 0.008 . 4 . . . . 21 G H5' . 15417 1 61 . 1 1 5 5 G H8 H 1 7.643 0.032 . 1 . . . . 21 G H8 . 15417 1 62 . 1 1 5 5 G H21 H 1 5.597 0.050 . 4 . . . . 21 G H21 . 15417 1 63 . 1 1 5 5 G H22 H 1 6.699 0.050 . 4 . . . . 21 G H22 . 15417 1 64 . 1 1 5 5 G C1' C 13 92.459 0.067 . 1 . . . . 21 G C1' . 15417 1 65 . 1 1 5 5 G C2' C 13 75.647 0.200 . 1 . . . . 21 G C2' . 15417 1 66 . 1 1 5 5 G C3' C 13 74.374 0.200 . 1 . . . . 21 G C3' . 15417 1 67 . 1 1 5 5 G C4' C 13 83.587 0.200 . 1 . . . . 21 G C4' . 15417 1 68 . 1 1 5 5 G C5' C 13 69.574 0.200 . 1 . . . . 21 G C5' . 15417 1 69 . 1 1 5 5 G C8 C 13 136.442 0.200 . 1 . . . . 21 G C8 . 15417 1 70 . 1 1 5 5 G N1 N 15 146.320 0.300 . 1 . . . . 21 G N1 . 15417 1 71 . 1 1 6 6 G H1 H 1 12.408 0.073 . 1 . . . . 22 G H1 . 15417 1 72 . 1 1 6 6 G H1' H 1 5.708 0.008 . 1 . . . . 22 G H1' . 15417 1 73 . 1 1 6 6 G H2' H 1 4.565 0.011 . 1 . . . . 22 G H2' . 15417 1 74 . 1 1 6 6 G H3' H 1 4.520 0.050 . 1 . . . . 22 G H3' . 15417 1 75 . 1 1 6 6 G H4' H 1 4.477 0.007 . 1 . . . . 22 G H4' . 15417 1 76 . 1 1 6 6 G H8 H 1 7.212 0.013 . 1 . . . . 22 G H8 . 15417 1 77 . 1 1 6 6 G H21 H 1 5.646 0.050 . 4 . . . . 22 G H21 . 15417 1 78 . 1 1 6 6 G H22 H 1 6.682 0.050 . 4 . . . . 22 G H22 . 15417 1 79 . 1 1 6 6 G C1' C 13 92.728 0.014 . 1 . . . . 22 G C1' . 15417 1 80 . 1 1 6 6 G C2' C 13 75.525 0.019 . 1 . . . . 22 G C2' . 15417 1 81 . 1 1 6 6 G C4' C 13 81.968 0.032 . 1 . . . . 22 G C4' . 15417 1 82 . 1 1 6 6 G C8 C 13 136.211 0.200 . 1 . . . . 22 G C8 . 15417 1 83 . 1 1 6 6 G N1 N 15 147.257 0.002 . 1 . . . . 22 G N1 . 15417 1 84 . 1 1 7 7 G H1 H 1 12.336 0.112 . 1 . . . . 23 G H1 . 15417 1 85 . 1 1 7 7 G H1' H 1 5.754 0.054 . 1 . . . . 23 G H1' . 15417 1 86 . 1 1 7 7 G H2' H 1 4.626 0.009 . 1 . . . . 23 G H2' . 15417 1 87 . 1 1 7 7 G H8 H 1 7.156 0.013 . 1 . . . . 23 G H8 . 15417 1 88 . 1 1 7 7 G H21 H 1 5.678 0.050 . 4 . . . . 23 G H21 . 15417 1 89 . 1 1 7 7 G H22 H 1 6.690 0.050 . 4 . . . . 23 G H22 . 15417 1 90 . 1 1 7 7 G C8 C 13 136.138 0.200 . 1 . . . . 23 G C8 . 15417 1 91 . 1 1 7 7 G N1 N 15 147.317 0.016 . 1 . . . . 23 G N1 . 15417 1 92 . 1 1 8 8 G H1 H 1 12.012 0.092 . 1 . . . . 24 G H1 . 15417 1 93 . 1 1 8 8 G H1' H 1 5.765 0.055 . 1 . . . . 24 G H1' . 15417 1 94 . 1 1 8 8 G H2' H 1 4.644 0.013 . 1 . . . . 24 G H2' . 15417 1 95 . 1 1 8 8 G H8 H 1 7.165 0.030 . 1 . . . . 24 G H8 . 15417 1 96 . 1 1 8 8 G H21 H 1 5.645 0.050 . 4 . . . . 24 G H21 . 15417 1 97 . 1 1 8 8 G H22 H 1 6.705 0.050 . 4 . . . . 24 G H22 . 15417 1 98 . 1 1 8 8 G C8 C 13 136.363 0.200 . 1 . . . . 24 G C8 . 15417 1 99 . 1 1 8 8 G N1 N 15 146.854 0.013 . 1 . . . . 24 G N1 . 15417 1 100 . 1 1 9 9 A H1' H 1 5.892 0.139 . 1 . . . . 25 A H1' . 15417 1 101 . 1 1 9 9 A H2 H 1 7.097 0.080 . 1 . . . . 25 A H2 . 15417 1 102 . 1 1 9 9 A H2' H 1 4.661 0.004 . 1 . . . . 25 A H2' . 15417 1 103 . 1 1 9 9 A H8 H 1 7.680 0.012 . 1 . . . . 25 A H8 . 15417 1 104 . 1 1 9 9 A H61 H 1 6.407 0.008 . 4 . . . . 25 A H61 . 15417 1 105 . 1 1 9 9 A H62 H 1 7.574 0.050 . 4 . . . . 25 A H62 . 15417 1 106 . 1 1 9 9 A C2 C 13 152.934 0.200 . 1 . . . . 25 A C2 . 15417 1 107 . 1 1 9 9 A C8 C 13 139.292 0.200 . 1 . . . . 25 A C8 . 15417 1 108 . 1 1 10 10 A H1' H 1 5.866 0.035 . 1 . . . . 26 A H1' . 15417 1 109 . 1 1 10 10 A H2 H 1 7.211 0.086 . 1 . . . . 26 A H2 . 15417 1 110 . 1 1 10 10 A H2' H 1 4.639 0.013 . 1 . . . . 26 A H2' . 15417 1 111 . 1 1 10 10 A H3' H 1 4.615 0.011 . 1 . . . . 26 A H3' . 15417 1 112 . 1 1 10 10 A H4' H 1 4.510 0.002 . 1 . . . . 26 A H4' . 15417 1 113 . 1 1 10 10 A H5' H 1 4.580 0.004 . 4 . . . . 26 A H5' . 15417 1 114 . 1 1 10 10 A H5'' H 1 4.146 0.004 . 4 . . . . 26 A H5'' . 15417 1 115 . 1 1 10 10 A H8 H 1 7.635 0.020 . 1 . . . . 26 A H8 . 15417 1 116 . 1 1 10 10 A H61 H 1 6.466 0.050 . 4 . . . . 26 A H61 . 15417 1 117 . 1 1 10 10 A H62 H 1 7.567 0.050 . 4 . . . . 26 A H62 . 15417 1 118 . 1 1 10 10 A C1' C 13 92.851 0.200 . 1 . . . . 26 A C1' . 15417 1 119 . 1 1 10 10 A C2 C 13 152.895 0.200 . 1 . . . . 26 A C2 . 15417 1 120 . 1 1 10 10 A C8 C 13 138.998 0.200 . 1 . . . . 26 A C8 . 15417 1 121 . 1 1 11 11 A H1' H 1 5.618 0.013 . 1 . . . . 27 A H1' . 15417 1 122 . 1 1 11 11 A H2 H 1 7.735 0.058 . 1 . . . . 27 A H2 . 15417 1 123 . 1 1 11 11 A H2' H 1 4.454 0.022 . 1 . . . . 27 A H2' . 15417 1 124 . 1 1 11 11 A H3' H 1 4.313 0.005 . 1 . . . . 27 A H3' . 15417 1 125 . 1 1 11 11 A H4' H 1 4.478 0.003 . 1 . . . . 27 A H4' . 15417 1 126 . 1 1 11 11 A H5'' H 1 4.108 0.001 . 4 . . . . 27 A H5'' . 15417 1 127 . 1 1 11 11 A H8 H 1 7.229 0.012 . 1 . . . . 27 A H8 . 15417 1 128 . 1 1 11 11 A H61 H 1 6.257 0.050 . 4 . . . . 27 A H61 . 15417 1 129 . 1 1 11 11 A H62 H 1 6.802 0.001 . 4 . . . . 27 A H62 . 15417 1 130 . 1 1 11 11 A C1' C 13 93.793 0.200 . 1 . . . . 27 A C1' . 15417 1 131 . 1 1 11 11 A C2 C 13 153.910 0.200 . 1 . . . . 27 A C2 . 15417 1 132 . 1 1 11 11 A C8 C 13 138.610 0.200 . 1 . . . . 27 A C8 . 15417 1 133 . 1 1 12 12 G H1 H 1 10.152 0.021 . 1 . . . . 28 G H1 . 15417 1 134 . 1 1 12 12 G H1' H 1 5.285 0.045 . 1 . . . . 28 G H1' . 15417 1 135 . 1 1 12 12 G H2' H 1 4.515 0.042 . 1 . . . . 28 G H2' . 15417 1 136 . 1 1 12 12 G H3' H 1 4.890 0.012 . 1 . . . . 28 G H3' . 15417 1 137 . 1 1 12 12 G H4' H 1 4.427 0.033 . 1 . . . . 28 G H4' . 15417 1 138 . 1 1 12 12 G H5' H 1 4.175 0.003 . 4 . . . . 28 G H5' . 15417 1 139 . 1 1 12 12 G H8 H 1 7.768 0.031 . 1 . . . . 28 G H8 . 15417 1 140 . 1 1 12 12 G H21 H 1 7.584 0.050 . 4 . . . . 28 G H21 . 15417 1 141 . 1 1 12 12 G H22 H 1 6.256 0.050 . 4 . . . . 28 G H22 . 15417 1 142 . 1 1 12 12 G C1' C 13 91.045 0.020 . 1 . . . . 28 G C1' . 15417 1 143 . 1 1 12 12 G C2' C 13 77.190 0.200 . 1 . . . . 28 G C2' . 15417 1 144 . 1 1 12 12 G C3' C 13 75.508 0.086 . 1 . . . . 28 G C3' . 15417 1 145 . 1 1 12 12 G C4' C 13 84.615 0.200 . 1 . . . . 28 G C4' . 15417 1 146 . 1 1 12 12 G C8 C 13 137.691 0.200 . 1 . . . . 28 G C8 . 15417 1 147 . 1 1 12 12 G N1 N 15 145.545 0.008 . 1 . . . . 28 G N1 . 15417 1 148 . 1 1 13 13 A H1' H 1 5.681 0.016 . 1 . . . . 29 A H1' . 15417 1 149 . 1 1 13 13 A H2 H 1 7.568 0.006 . 1 . . . . 29 A H2 . 15417 1 150 . 1 1 13 13 A H2' H 1 4.810 0.027 . 1 . . . . 29 A H2' . 15417 1 151 . 1 1 13 13 A H4' H 1 4.541 0.004 . 1 . . . . 29 A H4' . 15417 1 152 . 1 1 13 13 A H5' H 1 4.252 0.002 . 4 . . . . 29 A H5' . 15417 1 153 . 1 1 13 13 A H5'' H 1 4.260 0.003 . 4 . . . . 29 A H5'' . 15417 1 154 . 1 1 13 13 A H8 H 1 8.061 0.025 . 1 . . . . 29 A H8 . 15417 1 155 . 1 1 13 13 A C1' C 13 93.831 0.200 . 1 . . . . 29 A C1' . 15417 1 156 . 1 1 13 13 A C2 C 13 153.215 0.200 . 1 . . . . 29 A C2 . 15417 1 157 . 1 1 13 13 A C8 C 13 140.843 0.200 . 1 . . . . 29 A C8 . 15417 1 158 . 1 1 14 14 A H1' H 1 5.621 0.013 . 1 . . . . 30 A H1' . 15417 1 159 . 1 1 14 14 A H2 H 1 7.839 0.014 . 1 . . . . 30 A H2 . 15417 1 160 . 1 1 14 14 A H2' H 1 4.498 0.017 . 1 . . . . 30 A H2' . 15417 1 161 . 1 1 14 14 A H8 H 1 7.703 0.014 . 1 . . . . 30 A H8 . 15417 1 162 . 1 1 14 14 A C2 C 13 154.710 0.200 . 1 . . . . 30 A C2 . 15417 1 163 . 1 1 14 14 A C8 C 13 139.169 0.200 . 1 . . . . 30 A C8 . 15417 1 164 . 1 1 15 15 G H1 H 1 12.843 0.006 . 1 . . . . 31 G H1 . 15417 1 165 . 1 1 15 15 G H1' H 1 5.374 0.015 . 1 . . . . 31 G H1' . 15417 1 166 . 1 1 15 15 G H2' H 1 4.200 0.013 . 1 . . . . 31 G H2' . 15417 1 167 . 1 1 15 15 G H3' H 1 4.595 0.006 . 1 . . . . 31 G H3' . 15417 1 168 . 1 1 15 15 G H4' H 1 4.368 0.008 . 1 . . . . 31 G H4' . 15417 1 169 . 1 1 15 15 G H5' H 1 4.463 0.014 . 4 . . . . 31 G H5' . 15417 1 170 . 1 1 15 15 G H5'' H 1 4.122 0.012 . 4 . . . . 31 G H5'' . 15417 1 171 . 1 1 15 15 G H8 H 1 7.683 0.024 . 1 . . . . 31 G H8 . 15417 1 172 . 1 1 15 15 G H21 H 1 5.490 0.050 . 4 . . . . 31 G H21 . 15417 1 173 . 1 1 15 15 G H22 H 1 6.814 0.050 . 4 . . . . 31 G H22 . 15417 1 174 . 1 1 15 15 G C1' C 13 91.859 0.031 . 1 . . . . 31 G C1' . 15417 1 175 . 1 1 15 15 G C2' C 13 75.599 0.115 . 1 . . . . 31 G C2' . 15417 1 176 . 1 1 15 15 G C3' C 13 72.722 0.026 . 1 . . . . 31 G C3' . 15417 1 177 . 1 1 15 15 G C4' C 13 82.448 0.028 . 1 . . . . 31 G C4' . 15417 1 178 . 1 1 15 15 G C5' C 13 65.111 0.031 . 1 . . . . 31 G C5' . 15417 1 179 . 1 1 15 15 G C8 C 13 136.978 0.200 . 1 . . . . 31 G C8 . 15417 1 180 . 1 1 16 16 C H1' H 1 5.721 0.029 . 1 . . . . 32 C H1' . 15417 1 181 . 1 1 16 16 C H2' H 1 4.001 0.013 . 1 . . . . 32 C H2' . 15417 1 182 . 1 1 16 16 C H3' H 1 4.441 0.006 . 1 . . . . 32 C H3' . 15417 1 183 . 1 1 16 16 C H4' H 1 4.331 0.009 . 1 . . . . 32 C H4' . 15417 1 184 . 1 1 16 16 C H5 H 1 5.131 0.034 . 1 . . . . 32 C H5 . 15417 1 185 . 1 1 16 16 C H6 H 1 7.335 0.031 . 1 . . . . 32 C H6 . 15417 1 186 . 1 1 16 16 C H41 H 1 7.637 0.050 . 4 . . . . 32 C H41 . 15417 1 187 . 1 1 16 16 C H42 H 1 8.013 0.050 . 4 . . . . 32 C H42 . 15417 1 188 . 1 1 16 16 C C1' C 13 94.480 0.035 . 1 . . . . 32 C C1' . 15417 1 189 . 1 1 16 16 C C2' C 13 76.547 0.200 . 1 . . . . 32 C C2' . 15417 1 190 . 1 1 16 16 C C3' C 13 73.666 0.200 . 1 . . . . 32 C C3' . 15417 1 191 . 1 1 16 16 C C4' C 13 82.832 0.011 . 1 . . . . 32 C C4' . 15417 1 192 . 1 1 16 16 C C5 C 13 97.690 0.064 . 1 . . . . 32 C C5 . 15417 1 193 . 1 1 16 16 C C6 C 13 140.469 0.200 . 1 . . . . 32 C C6 . 15417 1 194 . 1 1 17 17 C H1' H 1 5.918 0.035 . 1 . . . . 33 C H1' . 15417 1 195 . 1 1 17 17 C H2' H 1 4.344 0.013 . 1 . . . . 33 C H2' . 15417 1 196 . 1 1 17 17 C H3' H 1 4.485 0.007 . 1 . . . . 33 C H3' . 15417 1 197 . 1 1 17 17 C H4' H 1 4.377 0.034 . 1 . . . . 33 C H4' . 15417 1 198 . 1 1 17 17 C H5 H 1 6.136 0.025 . 1 . . . . 33 C H5 . 15417 1 199 . 1 1 17 17 C H5' H 1 4.118 0.013 . 4 . . . . 33 C H5' . 15417 1 200 . 1 1 17 17 C H5'' H 1 4.025 0.013 . 4 . . . . 33 C H5'' . 15417 1 201 . 1 1 17 17 C H6 H 1 7.918 0.029 . 1 . . . . 33 C H6 . 15417 1 202 . 1 1 17 17 C C1' C 13 90.661 0.107 . 1 . . . . 33 C C1' . 15417 1 203 . 1 1 17 17 C C2' C 13 75.461 0.200 . 1 . . . . 33 C C2' . 15417 1 204 . 1 1 17 17 C C3' C 13 77.367 0.200 . 1 . . . . 33 C C3' . 15417 1 205 . 1 1 17 17 C C5 C 13 99.712 0.012 . 1 . . . . 33 C C5 . 15417 1 206 . 1 1 17 17 C C5' C 13 66.918 0.185 . 1 . . . . 33 C C5' . 15417 1 207 . 1 1 17 17 C C6 C 13 144.011 0.200 . 1 . . . . 33 C C6 . 15417 1 208 . 1 1 18 18 C H1' H 1 5.787 0.015 . 1 . . . . 34 C H1' . 15417 1 209 . 1 1 18 18 C H2' H 1 4.096 0.014 . 1 . . . . 34 C H2' . 15417 1 210 . 1 1 18 18 C H3' H 1 4.487 0.004 . 1 . . . . 34 C H3' . 15417 1 211 . 1 1 18 18 C H4' H 1 4.119 0.010 . 1 . . . . 34 C H4' . 15417 1 212 . 1 1 18 18 C H5 H 1 5.915 0.021 . 1 . . . . 34 C H5 . 15417 1 213 . 1 1 18 18 C H5' H 1 3.966 0.006 . 4 . . . . 34 C H5' . 15417 1 214 . 1 1 18 18 C H5'' H 1 3.881 0.008 . 4 . . . . 34 C H5'' . 15417 1 215 . 1 1 18 18 C H6 H 1 7.611 0.019 . 1 . . . . 34 C H6 . 15417 1 216 . 1 1 18 18 C C1' C 13 90.167 0.047 . 1 . . . . 34 C C1' . 15417 1 217 . 1 1 18 18 C C2' C 13 77.323 0.111 . 1 . . . . 34 C C2' . 15417 1 218 . 1 1 18 18 C C3' C 13 82.146 0.200 . 1 . . . . 34 C C3' . 15417 1 219 . 1 1 18 18 C C4' C 13 85.224 0.041 . 1 . . . . 34 C C4' . 15417 1 220 . 1 1 18 18 C C5 C 13 99.388 0.046 . 1 . . . . 34 C C5 . 15417 1 221 . 1 1 18 18 C C5' C 13 67.904 0.169 . 1 . . . . 34 C C5' . 15417 1 222 . 1 1 18 18 C C6 C 13 143.132 0.200 . 1 . . . . 34 C C6 . 15417 1 223 . 1 1 19 19 C H1' H 1 5.453 0.020 . 1 . . . . 35 C H1' . 15417 1 224 . 1 1 19 19 C H2' H 1 4.050 0.021 . 1 . . . . 35 C H2' . 15417 1 225 . 1 1 19 19 C H3' H 1 4.589 0.005 . 1 . . . . 35 C H3' . 15417 1 226 . 1 1 19 19 C H4' H 1 4.184 0.007 . 1 . . . . 35 C H4' . 15417 1 227 . 1 1 19 19 C H5 H 1 5.720 0.018 . 1 . . . . 35 C H5 . 15417 1 228 . 1 1 19 19 C H5' H 1 3.792 0.008 . 4 . . . . 35 C H5' . 15417 1 229 . 1 1 19 19 C H6 H 1 7.532 0.012 . 1 . . . . 35 C H6 . 15417 1 230 . 1 1 19 19 C C1' C 13 87.162 0.087 . 1 . . . . 35 C C1' . 15417 1 231 . 1 1 19 19 C C2' C 13 76.013 0.093 . 1 . . . . 35 C C2' . 15417 1 232 . 1 1 19 19 C C3' C 13 77.220 0.200 . 1 . . . . 35 C C3' . 15417 1 233 . 1 1 19 19 C C4' C 13 84.614 0.028 . 1 . . . . 35 C C4' . 15417 1 234 . 1 1 19 19 C C5 C 13 98.939 0.050 . 1 . . . . 35 C C5 . 15417 1 235 . 1 1 19 19 C C5' C 13 68.236 0.123 . 1 . . . . 35 C C5' . 15417 1 236 . 1 1 19 19 C C6 C 13 145.020 0.200 . 1 . . . . 35 C C6 . 15417 1 237 . 1 1 20 20 G H1 H 1 12.591 0.007 . 1 . . . . 36 G H1 . 15417 1 238 . 1 1 20 20 G H1' H 1 5.430 0.022 . 1 . . . . 36 G H1' . 15417 1 239 . 1 1 20 20 G H2' H 1 4.774 0.014 . 1 . . . . 36 G H2' . 15417 1 240 . 1 1 20 20 G H3' H 1 4.708 0.003 . 1 . . . . 36 G H3' . 15417 1 241 . 1 1 20 20 G H4' H 1 4.502 0.010 . 1 . . . . 36 G H4' . 15417 1 242 . 1 1 20 20 G H5' H 1 4.171 0.008 . 4 . . . . 36 G H5' . 15417 1 243 . 1 1 20 20 G H5'' H 1 4.061 0.006 . 4 . . . . 36 G H5'' . 15417 1 244 . 1 1 20 20 G H8 H 1 7.996 0.010 . 1 . . . . 36 G H8 . 15417 1 245 . 1 1 20 20 G H21 H 1 5.469 0.050 . 4 . . . . 36 G H21 . 15417 1 246 . 1 1 20 20 G H22 H 1 6.327 0.050 . 4 . . . . 36 G H22 . 15417 1 247 . 1 1 20 20 G C1' C 13 87.041 0.039 . 1 . . . . 36 G C1' . 15417 1 248 . 1 1 20 20 G C2' C 13 74.064 0.074 . 1 . . . . 36 G C2' . 15417 1 249 . 1 1 20 20 G C3' C 13 76.844 0.003 . 1 . . . . 36 G C3' . 15417 1 250 . 1 1 20 20 G C4' C 13 84.810 0.025 . 1 . . . . 36 G C4' . 15417 1 251 . 1 1 20 20 G C5' C 13 68.171 0.166 . 1 . . . . 36 G C5' . 15417 1 252 . 1 1 20 20 G C8 C 13 138.416 0.200 . 1 . . . . 36 G C8 . 15417 1 253 . 1 1 21 21 C H1' H 1 5.752 0.021 . 1 . . . . 37 C H1' . 15417 1 254 . 1 1 21 21 C H2' H 1 3.896 0.018 . 1 . . . . 37 C H2' . 15417 1 255 . 1 1 21 21 C H3' H 1 4.066 0.006 . 1 . . . . 37 C H3' . 15417 1 256 . 1 1 21 21 C H4' H 1 4.404 0.009 . 1 . . . . 37 C H4' . 15417 1 257 . 1 1 21 21 C H5 H 1 4.973 0.026 . 1 . . . . 37 C H5 . 15417 1 258 . 1 1 21 21 C H6 H 1 7.247 0.028 . 1 . . . . 37 C H6 . 15417 1 259 . 1 1 21 21 C H41 H 1 7.652 0.050 . 4 . . . . 37 C H41 . 15417 1 260 . 1 1 21 21 C H42 H 1 8.021 0.050 . 4 . . . . 37 C H42 . 15417 1 261 . 1 1 21 21 C C1' C 13 92.831 0.037 . 1 . . . . 37 C C1' . 15417 1 262 . 1 1 21 21 C C5 C 13 97.047 0.072 . 1 . . . . 37 C C5 . 15417 1 263 . 1 1 21 21 C C6 C 13 141.872 0.200 . 1 . . . . 37 C C6 . 15417 1 264 . 1 1 22 22 A H1' H 1 5.929 0.049 . 1 . . . . 38 A H1' . 15417 1 265 . 1 1 22 22 A H2 H 1 8.655 0.083 . 1 . . . . 38 A H2 . 15417 1 266 . 1 1 22 22 A H2' H 1 4.932 0.050 . 1 . . . . 38 A H2' . 15417 1 267 . 1 1 22 22 A H3' H 1 4.533 0.050 . 1 . . . . 38 A H3' . 15417 1 268 . 1 1 22 22 A H4' H 1 4.636 0.050 . 1 . . . . 38 A H4' . 15417 1 269 . 1 1 22 22 A H8 H 1 8.533 0.030 . 1 . . . . 38 A H8 . 15417 1 270 . 1 1 22 22 A C1' C 13 92.917 0.200 . 1 . . . . 38 A C1' . 15417 1 271 . 1 1 22 22 A C2 C 13 157.326 0.200 . 1 . . . . 38 A C2 . 15417 1 272 . 1 1 22 22 A C2' C 13 75.990 0.200 . 1 . . . . 38 A C2' . 15417 1 273 . 1 1 22 22 A C3' C 13 75.990 0.200 . 1 . . . . 38 A C3' . 15417 1 274 . 1 1 22 22 A C4' C 13 76.092 0.200 . 1 . . . . 38 A C4' . 15417 1 275 . 1 1 22 22 A C8 C 13 141.688 0.200 . 1 . . . . 38 A C8 . 15417 1 276 . 1 1 23 23 A H1' H 1 5.569 0.063 . 1 . . . . 39 A H1' . 15417 1 277 . 1 1 23 23 A H2 H 1 7.821 0.024 . 1 . . . . 39 A H2 . 15417 1 278 . 1 1 23 23 A H2' H 1 4.628 0.004 . 1 . . . . 39 A H2' . 15417 1 279 . 1 1 23 23 A H3' H 1 4.247 0.016 . 1 . . . . 39 A H3' . 15417 1 280 . 1 1 23 23 A H4' H 1 4.533 0.006 . 1 . . . . 39 A H4' . 15417 1 281 . 1 1 23 23 A H5' H 1 4.497 0.003 . 4 . . . . 39 A H5' . 15417 1 282 . 1 1 23 23 A H5'' H 1 4.223 0.007 . 4 . . . . 39 A H5'' . 15417 1 283 . 1 1 23 23 A H8 H 1 7.969 0.032 . 1 . . . . 39 A H8 . 15417 1 284 . 1 1 23 23 A C1' C 13 93.148 0.200 . 1 . . . . 39 A C1' . 15417 1 285 . 1 1 23 23 A C2 C 13 153.623 0.200 . 1 . . . . 39 A C2 . 15417 1 286 . 1 1 23 23 A C8 C 13 140.167 0.200 . 1 . . . . 39 A C8 . 15417 1 287 . 1 1 24 24 U H1' H 1 5.564 0.017 . 1 . . . . 40 U H1' . 15417 1 288 . 1 1 24 24 U H2' H 1 4.183 0.073 . 1 . . . . 40 U H2' . 15417 1 289 . 1 1 24 24 U H3 H 1 13.920 0.016 . 1 . . . . 40 U H3 . 15417 1 290 . 1 1 24 24 U H5 H 1 5.722 0.027 . 1 . . . . 40 U H5 . 15417 1 291 . 1 1 24 24 U H6 H 1 7.607 0.020 . 1 . . . . 40 U H6 . 15417 1 292 . 1 1 24 24 U C1' C 13 93.276 0.200 . 1 . . . . 40 U C1' . 15417 1 293 . 1 1 24 24 U C2' C 13 73.285 0.200 . 1 . . . . 40 U C2' . 15417 1 294 . 1 1 24 24 U C5 C 13 104.047 0.200 . 1 . . . . 40 U C5 . 15417 1 295 . 1 1 24 24 U C6 C 13 141.150 0.200 . 1 . . . . 40 U C6 . 15417 1 296 . 1 1 25 25 U H1' H 1 5.575 0.074 . 1 . . . . 41 U H1' . 15417 1 297 . 1 1 25 25 U H2' H 1 4.386 0.006 . 1 . . . . 41 U H2' . 15417 1 298 . 1 1 25 25 U H3 H 1 13.221 0.096 . 1 . . . . 41 U H3 . 15417 1 299 . 1 1 25 25 U H5 H 1 5.559 0.032 . 1 . . . . 41 U H5 . 15417 1 300 . 1 1 25 25 U H5' H 1 4.067 0.002 . 4 . . . . 41 U H5' . 15417 1 301 . 1 1 25 25 U H6 H 1 7.815 0.012 . 1 . . . . 41 U H6 . 15417 1 302 . 1 1 25 25 U C1' C 13 92.582 0.200 . 1 . . . . 41 U C1' . 15417 1 303 . 1 1 25 25 U C5 C 13 103.286 0.200 . 1 . . . . 41 U C5 . 15417 1 304 . 1 1 25 25 U C6 C 13 142.439 0.200 . 1 . . . . 41 U C6 . 15417 1 305 . 1 1 26 26 U H1' H 1 5.597 0.052 . 1 . . . . 42 U H1' . 15417 1 306 . 1 1 26 26 U H2' H 1 4.415 0.009 . 1 . . . . 42 U H2' . 15417 1 307 . 1 1 26 26 U H3 H 1 13.517 0.053 . 1 . . . . 42 U H3 . 15417 1 308 . 1 1 26 26 U H3' H 1 4.530 0.004 . 1 . . . . 42 U H3' . 15417 1 309 . 1 1 26 26 U H5 H 1 5.545 0.017 . 1 . . . . 42 U H5 . 15417 1 310 . 1 1 26 26 U H6 H 1 8.011 0.019 . 1 . . . . 42 U H6 . 15417 1 311 . 1 1 26 26 U C5 C 13 102.939 0.200 . 1 . . . . 42 U C5 . 15417 1 312 . 1 1 26 26 U C6 C 13 142.788 0.200 . 1 . . . . 42 U C6 . 15417 1 313 . 1 1 27 27 C H1' H 1 5.522 0.010 . 1 . . . . 43 C H1' . 15417 1 314 . 1 1 27 27 C H2' H 1 4.309 0.009 . 1 . . . . 43 C H2' . 15417 1 315 . 1 1 27 27 C H3' H 1 4.461 0.006 . 1 . . . . 43 C H3' . 15417 1 316 . 1 1 27 27 C H4' H 1 4.449 0.007 . 1 . . . . 43 C H4' . 15417 1 317 . 1 1 27 27 C H5 H 1 5.599 0.065 . 1 . . . . 43 C H5 . 15417 1 318 . 1 1 27 27 C H6 H 1 7.877 0.009 . 1 . . . . 43 C H6 . 15417 1 319 . 1 1 27 27 C H41 H 1 7.686 0.050 . 4 . . . . 43 C H41 . 15417 1 320 . 1 1 27 27 C H42 H 1 8.098 0.004 . 4 . . . . 43 C H42 . 15417 1 321 . 1 1 27 27 C C1' C 13 93.889 0.012 . 1 . . . . 43 C C1' . 15417 1 322 . 1 1 27 27 C C2' C 13 75.650 0.200 . 1 . . . . 43 C C2' . 15417 1 323 . 1 1 27 27 C C3' C 13 72.319 0.200 . 1 . . . . 43 C C3' . 15417 1 324 . 1 1 27 27 C C4' C 13 81.955 0.200 . 1 . . . . 43 C C4' . 15417 1 325 . 1 1 27 27 C C5 C 13 97.320 0.017 . 1 . . . . 43 C C5 . 15417 1 326 . 1 1 27 27 C C6 C 13 143.379 0.200 . 1 . . . . 43 C C6 . 15417 1 327 . 1 1 27 27 C N3 N 15 197.473 0.300 . 1 . . . . 43 C N3 . 15417 1 328 . 1 1 28 28 C H1' H 1 5.438 0.012 . 1 . . . . 44 C H1' . 15417 1 329 . 1 1 28 28 C H2' H 1 4.352 0.065 . 1 . . . . 44 C H2' . 15417 1 330 . 1 1 28 28 C H5 H 1 5.436 0.078 . 1 . . . . 44 C H5 . 15417 1 331 . 1 1 28 28 C H6 H 1 7.797 0.005 . 1 . . . . 44 C H6 . 15417 1 332 . 1 1 28 28 C H41 H 1 7.574 0.050 . 4 . . . . 44 C H41 . 15417 1 333 . 1 1 28 28 C H42 H 1 8.122 0.050 . 4 . . . . 44 C H42 . 15417 1 334 . 1 1 28 28 C C2' C 13 75.372 0.003 . 1 . . . . 44 C C2' . 15417 1 335 . 1 1 28 28 C C6 C 13 141.493 0.200 . 1 . . . . 44 C C6 . 15417 1 336 . 1 1 28 28 C N3 N 15 196.457 0.300 . 1 . . . . 44 C N3 . 15417 1 337 . 1 1 29 29 C H1' H 1 5.458 0.016 . 1 . . . . 45 C H1' . 15417 1 338 . 1 1 29 29 C H2' H 1 4.403 0.005 . 1 . . . . 45 C H2' . 15417 1 339 . 1 1 29 29 C H5 H 1 5.400 0.123 . 1 . . . . 45 C H5 . 15417 1 340 . 1 1 29 29 C H6 H 1 7.826 0.005 . 1 . . . . 45 C H6 . 15417 1 341 . 1 1 29 29 C H41 H 1 7.563 0.050 . 4 . . . . 45 C H41 . 15417 1 342 . 1 1 29 29 C H42 H 1 8.120 0.050 . 4 . . . . 45 C H42 . 15417 1 343 . 1 1 29 29 C C6 C 13 141.722 0.200 . 1 . . . . 45 C C6 . 15417 1 344 . 1 1 29 29 C N3 N 15 196.422 0.300 . 1 . . . . 45 C N3 . 15417 1 345 . 1 1 30 30 C H1' H 1 5.443 0.020 . 1 . . . . 46 C H1' . 15417 1 346 . 1 1 30 30 C H2' H 1 4.539 0.008 . 1 . . . . 46 C H2' . 15417 1 347 . 1 1 30 30 C H3' H 1 4.614 0.004 . 1 . . . . 46 C H3' . 15417 1 348 . 1 1 30 30 C H5 H 1 5.502 0.077 . 1 . . . . 46 C H5 . 15417 1 349 . 1 1 30 30 C H6 H 1 7.794 0.029 . 1 . . . . 46 C H6 . 15417 1 350 . 1 1 30 30 C H41 H 1 7.558 0.050 . 4 . . . . 46 C H41 . 15417 1 351 . 1 1 30 30 C H42 H 1 8.092 0.004 . 4 . . . . 46 C H42 . 15417 1 352 . 1 1 30 30 C C2' C 13 75.381 0.200 . 1 . . . . 46 C C2' . 15417 1 353 . 1 1 30 30 C C3' C 13 72.259 0.200 . 1 . . . . 46 C C3' . 15417 1 354 . 1 1 30 30 C C5 C 13 97.774 0.200 . 1 . . . . 46 C C5 . 15417 1 355 . 1 1 30 30 C C6 C 13 142.772 0.200 . 1 . . . . 46 C C6 . 15417 1 356 . 1 1 30 30 C N3 N 15 195.670 0.300 . 1 . . . . 46 C N3 . 15417 1 357 . 1 1 31 31 A H1' H 1 5.938 0.027 . 1 . . . . 47 A H1' . 15417 1 358 . 1 1 31 31 A H2 H 1 7.338 0.078 . 1 . . . . 47 A H2 . 15417 1 359 . 1 1 31 31 A H2' H 1 4.483 0.010 . 1 . . . . 47 A H2' . 15417 1 360 . 1 1 31 31 A H8 H 1 8.136 0.034 . 1 . . . . 47 A H8 . 15417 1 361 . 1 1 31 31 A H61 H 1 6.279 0.002 . 4 . . . . 47 A H61 . 15417 1 362 . 1 1 31 31 A H62 H 1 7.592 0.050 . 4 . . . . 47 A H62 . 15417 1 363 . 1 1 31 31 A C2 C 13 153.250 0.200 . 1 . . . . 47 A C2 . 15417 1 364 . 1 1 31 31 A C8 C 13 139.824 0.200 . 1 . . . . 47 A C8 . 15417 1 365 . 1 1 32 32 U H1' H 1 5.516 0.062 . 1 . . . . 48 U H1' . 15417 1 366 . 1 1 32 32 U H2' H 1 4.370 0.027 . 1 . . . . 48 U H2' . 15417 1 367 . 1 1 32 32 U H3 H 1 13.878 0.139 . 1 . . . . 48 U H3 . 15417 1 368 . 1 1 32 32 U H5 H 1 5.032 0.025 . 1 . . . . 48 U H5 . 15417 1 369 . 1 1 32 32 U H6 H 1 7.722 0.039 . 1 . . . . 48 U H6 . 15417 1 370 . 1 1 32 32 U C5 C 13 102.958 0.200 . 1 . . . . 48 U C5 . 15417 1 371 . 1 1 32 32 U C6 C 13 141.859 0.200 . 1 . . . . 48 U C6 . 15417 1 372 . 1 1 33 33 C H1' H 1 5.599 0.008 . 1 . . . . 49 C H1' . 15417 1 373 . 1 1 33 33 C H2' H 1 4.215 0.010 . 1 . . . . 49 C H2' . 15417 1 374 . 1 1 33 33 C H3' H 1 4.482 0.007 . 1 . . . . 49 C H3' . 15417 1 375 . 1 1 33 33 C H4' H 1 4.424 0.006 . 1 . . . . 49 C H4' . 15417 1 376 . 1 1 33 33 C H5 H 1 5.595 0.002 . 1 . . . . 49 C H5 . 15417 1 377 . 1 1 33 33 C H6 H 1 7.859 0.029 . 1 . . . . 49 C H6 . 15417 1 378 . 1 1 33 33 C H41 H 1 7.841 0.050 . 4 . . . . 49 C H41 . 15417 1 379 . 1 1 33 33 C H42 H 1 8.102 0.009 . 4 . . . . 49 C H42 . 15417 1 380 . 1 1 33 33 C C1' C 13 94.142 0.065 . 1 . . . . 49 C C1' . 15417 1 381 . 1 1 33 33 C C2' C 13 75.724 0.200 . 1 . . . . 49 C C2' . 15417 1 382 . 1 1 33 33 C C3' C 13 72.092 0.200 . 1 . . . . 49 C C3' . 15417 1 383 . 1 1 33 33 C C4' C 13 81.942 0.200 . 1 . . . . 49 C C4' . 15417 1 384 . 1 1 33 33 C C5 C 13 97.337 0.200 . 1 . . . . 49 C C5 . 15417 1 385 . 1 1 33 33 C C6 C 13 142.018 0.200 . 1 . . . . 49 C C6 . 15417 1 386 . 1 1 33 33 C N3 N 15 197.597 0.300 . 1 . . . . 49 C N3 . 15417 1 387 . 1 1 34 34 C H1' H 1 5.760 0.018 . 1 . . . . 50 C H1' . 15417 1 388 . 1 1 34 34 C H2' H 1 4.006 0.006 . 1 . . . . 50 C H2' . 15417 1 389 . 1 1 34 34 C H3' H 1 4.191 0.007 . 1 . . . . 50 C H3' . 15417 1 390 . 1 1 34 34 C H4' H 1 4.185 0.009 . 1 . . . . 50 C H4' . 15417 1 391 . 1 1 34 34 C H5 H 1 5.480 0.056 . 1 . . . . 50 C H5 . 15417 1 392 . 1 1 34 34 C H6 H 1 7.662 0.034 . 1 . . . . 50 C H6 . 15417 1 393 . 1 1 34 34 C C1' C 13 92.881 0.005 . 1 . . . . 50 C C1' . 15417 1 394 . 1 1 34 34 C C2' C 13 77.447 0.072 . 1 . . . . 50 C C2' . 15417 1 395 . 1 1 34 34 C C3' C 13 69.715 0.200 . 1 . . . . 50 C C3' . 15417 1 396 . 1 1 34 34 C C4' C 13 83.694 0.054 . 1 . . . . 50 C C4' . 15417 1 397 . 1 1 34 34 C C6 C 13 142.164 0.200 . 1 . . . . 50 C C6 . 15417 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 5 15417 1 2 17 15417 1 2 19 15417 1 2 20 15417 1 3 33 15417 1 3 34 15417 1 3 36 15417 1 3 37 15417 1 4 50 15417 1 5 60 15417 1 5 62 15417 1 5 63 15417 1 6 77 15417 1 6 78 15417 1 7 88 15417 1 7 89 15417 1 8 96 15417 1 8 97 15417 1 9 104 15417 1 9 105 15417 1 10 113 15417 1 10 114 15417 1 10 116 15417 1 10 117 15417 1 11 126 15417 1 11 128 15417 1 11 129 15417 1 11 138 15417 1 12 140 15417 1 12 141 15417 1 13 152 15417 1 13 153 15417 1 14 169 15417 1 14 170 15417 1 14 172 15417 1 14 173 15417 1 15 186 15417 1 15 187 15417 1 16 199 15417 1 16 200 15417 1 17 213 15417 1 17 214 15417 1 18 228 15417 1 19 242 15417 1 19 243 15417 1 19 245 15417 1 19 246 15417 1 20 259 15417 1 20 260 15417 1 21 281 15417 1 21 282 15417 1 22 300 15417 1 23 319 15417 1 23 320 15417 1 24 332 15417 1 24 333 15417 1 25 341 15417 1 25 342 15417 1 26 350 15417 1 26 351 15417 1 27 361 15417 1 27 362 15417 1 28 378 15417 1 28 379 15417 1 stop_ save_