data_17129 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17129 _Entry.Title ; Chemical shifts of the 25-mer oligonucleotide encompassing the variable region of a MUC1 DNA aptamer. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-14 _Entry.Accession_date 2010-08-14 _Entry.Last_release_date 2012-05-22 _Entry.Original_release_date 2012-05-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; The GCAGTTGATCCTTTGGATACCCTGG sequence constitutes the variable region of the DNA MUC1 aptamer, S1.3/S2.2, published by Ferreira et al (Tumor Biology, 27, 289-301, 2006). ; _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 Catherine 'Herve du Penhoat' . . . 17129 2 Edith Hantz . . . 17129 3 Sotiris Missailidis . . . 17129 4 Martial Piotto . . . 17129 5 Jean Cognet . . . 17129 6 Meriem Baouendi . . . 17129 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17129 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 139 17129 '1H chemical shifts' 254 17129 '31P chemical shifts' 25 17129 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-05-22 2010-08-14 original author . 17129 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17129 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22129448 _Citation.Full_citation . _Citation.Title 'Solution structure of a truncated anti-MUC1 DNA aptamer determined by mesoscale modeling and NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 279 _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 479 _Citation.Page_last 490 _Citation.Year 2012 _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 Meriem Baouendi . . . 17129 1 2 Jean Cognet . A.H. . 17129 1 3 Catia Ferreira . S.M. . 17129 1 4 Sotiris Missailidis . . . 17129 1 5 Jerome Coutant . . . 17129 1 6 Martial Piotto . . . 17129 1 7 Edith Hantz . . . 17129 1 8 Catherine 'Herve du Penhoat' . . . 17129 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '25-mer DNA oligomer' 17129 1 'MUC1 aptamer' 17129 1 NMR 17129 1 'structural study' 17129 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17129 _Assembly.ID 1 _Assembly.Name '25-mer DNA oligomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 '25-mer DNA' 1 $25-mer_oligodeoxyribonucleotide A . yes native no no . . . 17129 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_25-mer_oligodeoxyribonucleotide _Entity.Sf_category entity _Entity.Sf_framecode 25-mer_oligodeoxyribonucleotide _Entity.Entry_ID 17129 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 25-mer_oligodeoxyribonucleotide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCAGTTGATCCTTTGGATAC CCTGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq H2N-nhexyl-5'-pGpCpApGpTpTpGpApTpCpCpTpTpTpGpGpApTpApCpCpCpTpGpGp-3'T _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment '25-mer MUC1 DNA aptamer variable region' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8147.2 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'variable region of a 72 base-pair MUC1 DNA aptamer obtained by SELEX' 17129 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 17129 1 2 . DC . 17129 1 3 . DA . 17129 1 4 . DG . 17129 1 5 . DT . 17129 1 6 . DT . 17129 1 7 . DG . 17129 1 8 . DA . 17129 1 9 . DT . 17129 1 10 . DC . 17129 1 11 . DC . 17129 1 12 . DT . 17129 1 13 . DT . 17129 1 14 . DT . 17129 1 15 . DG . 17129 1 16 . DG . 17129 1 17 . DA . 17129 1 18 . DT . 17129 1 19 . DA . 17129 1 20 . DC . 17129 1 21 . DC . 17129 1 22 . DC . 17129 1 23 . DT . 17129 1 24 . DG . 17129 1 25 . DG . 17129 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 . DG 1 1 17129 1 . DC 2 2 17129 1 . DA 3 3 17129 1 . DG 4 4 17129 1 . DT 5 5 17129 1 . DT 6 6 17129 1 . DG 7 7 17129 1 . DA 8 8 17129 1 . DT 9 9 17129 1 . DC 10 10 17129 1 . DC 11 11 17129 1 . DT 12 12 17129 1 . DT 13 13 17129 1 . DT 14 14 17129 1 . DG 15 15 17129 1 . DG 16 16 17129 1 . DA 17 17 17129 1 . DT 18 18 17129 1 . DA 19 19 17129 1 . DC 20 20 17129 1 . DC 21 21 17129 1 . DC 22 22 17129 1 . DT 23 23 17129 1 . DG 24 24 17129 1 . DG 25 25 17129 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 17129 _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 $25-mer_oligodeoxyribonucleotide . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17129 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 17129 _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 $25-mer_oligodeoxyribonucleotide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17129 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17129 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mm Shigemi tube' _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 '25-mer oligodeoxyribonucleotide' 'natural abundance' . . 1 $25-mer_oligodeoxyribonucleotide . . 1 . . mM . . . . 17129 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17129 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17129 1 4 'sodium azide' 'natural abundance' . . . . . . 5 . . uM . . . . 17129 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17129 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17129 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17129 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mm Shigemi tube' _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 '25-mer oligodeoxyribonucleotide' 'natural abundance' . . 1 $25-mer_oligodeoxyribonucleotide . . 2 . . mM . . . . 17129 2 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17129 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17129 2 4 'sodium azide' 'natural abundance' . . . . . . 5 . . uM . . . . 17129 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17129 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17129 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.7 mm Wilmad capillary tubes' _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 '25-mer oligodeoxyribonucleotide' 'natural abundance' . . 1 $25-mer_oligodeoxyribonucleotide . . 1 . . mM . . . . 17129 3 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17129 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17129 3 4 'sodium azide' 'natural abundance' . . . . . . 5 . . uM . . . . 17129 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17129 3 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17129 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 17129 _Sample_condition_list.ID 1 _Sample_condition_list.Details '5 mm Shigemi tube' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 17129 1 pressure 1 . atm 17129 1 temperature 298 . K 17129 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 17129 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'Four 1.7 mm Wilmad glass capillary tubes placed in a 5 mm NMR tube' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 17129 2 pressure 1 . atm 17129 2 temperature 264.7 . K 17129 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 17129 _Sample_condition_list.ID 3 _Sample_condition_list.Details 'Four 1.7 mm Wilmad capillary tubes in a 5 mm Shigemi tube.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 17129 3 pressure 1 . atm 17129 3 temperature 261.1 . K 17129 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 17129 _Sample_condition_list.ID 4 _Sample_condition_list.Details '5 mm Shigemi tube' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 17129 4 pressure 1 . atm 17129 4 temperature 278.0 . K 17129 4 stop_ save_ ############################ # Computer software used # ############################ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 17129 _Software.ID 1 _Software.Name PROSA _Software.Version 6.0.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Guntert . . 17129 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17129 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17129 _Software.ID 2 _Software.Name NMRPipe _Software.Version 'PC Linux 2004' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17129 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17129 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17129 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17129 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17129 3 processing 17129 3 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17129 _Software.ID 4 _Software.Name XEASY _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17129 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17129 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 17129 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17129 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17129 _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 Varian UnityPlus . 500 . . . 17129 1 2 spectrometer_2 Bruker Avance . 500 . . . 17129 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 17129 _Experiment_list.ID 1 _Experiment_list.Details ; 1H 1D spectra were collected at numerous temperature 273 ? KSY spectra were acquired for the experiments with the 1.7 mm capillary tubes at several temperatures (low temperature range 261.1 to 274.0 K). 31P spectra were recorded in the low temperature range between 261.1 and 274.0 K. ; 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-13C HSQC' no . . . . . . . . . . 2 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17129 1 2 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17129 1 3 '2D 1H-31P HCOSYINV' no . . . . . . . . . . 2 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17129 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17129 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17129 1 6 'watergate 1H-1H NOESY' no . . . . . . . . . . 1 $sample_2 isotropic . . 4 $sample_conditions_4 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17129 1 7 'watergate 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_2 isotropic . . 4 $sample_conditions_4 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17129 1 8 'watergate 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17129 1 9 'g11 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17129 1 10 'watergate 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17129 1 11 '2D 1H-31P HSQC_TOCSY' no . . . . . . . . . . 2 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17129 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 17129 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'All nuclei are indirectedly referenced to DSS (5 mM in D2O)' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17129 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 na indirect 1.000000000 . . . . . . . . . 17129 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 17129 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 17129 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err 0.05 _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 'Digital resolution' _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-13C HSQC' . . . 17129 1 2 '2D DQF-COSY' . . . 17129 1 3 '2D 1H-31P HCOSYINV' . . . 17129 1 4 '2D 1H-1H NOESY' . . . 17129 1 5 '2D 1H-1H TOCSY' . . . 17129 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $XEASY . . 17129 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 DG H1' H 1 6.004 0.005 . 1 . . . . 1 G H1' . 17129 1 2 . 1 1 1 1 DG H2' H 1 2.626 0.005 . 1 . . . . 1 G H2' . 17129 1 3 . 1 1 1 1 DG H2'' H 1 2.747 0.005 . 1 . . . . 1 G H2'' . 17129 1 4 . 1 1 1 1 DG H3' H 1 4.890 0.005 . 1 . . . . 1 G H3' . 17129 1 5 . 1 1 1 1 DG H4' H 1 4.300 0.005 . 1 . . . . 1 G H4' . 17129 1 6 . 1 1 1 1 DG H5' H 1 3.983 0.005 . 2 . . . . 1 G H5' . 17129 1 7 . 1 1 1 1 DG H5'' H 1 3.886 0.005 . 2 . . . . 1 G H5'' . 17129 1 8 . 1 1 1 1 DG H8 H 1 7.865 0.005 . 1 . . . . 1 G H8 . 17129 1 9 . 1 1 1 1 DG C1' C 13 86.6 0.2 . 1 . . . . 1 G C1' . 17129 1 10 . 1 1 1 1 DG C2' C 13 39.5 0.2 . 1 . . . . 1 G C2' . 17129 1 11 . 1 1 1 1 DG C3' C 13 77.3 0.2 . 5 . . . . 1 G C3' . 17129 1 12 . 1 1 1 1 DG C4' C 13 86.5 0.2 . 5 . . . . 1 G C4' . 17129 1 13 . 1 1 1 1 DG C5' C 13 68.1 0.2 . 5 . . . . 1 G C5' . 17129 1 14 . 1 1 1 1 DG P P 31 -2.67 0.05 . 1 . . . . 1 G P . 17129 1 15 . 1 1 2 2 DC H1' H 1 5.359 0.005 . 1 . . . . 2 C H1' . 17129 1 16 . 1 1 2 2 DC H2' H 1 2.089 0.005 . 1 . . . . 2 C H2' . 17129 1 17 . 1 1 2 2 DC H2'' H 1 2.311 0.005 . 1 . . . . 2 C H2'' . 17129 1 18 . 1 1 2 2 DC H3' H 1 4.80 0.02 . 1 . . . . 2 C H3' . 17129 1 19 . 1 1 2 2 DC H4' H 1 4.131 0.005 . 1 . . . . 2 C H4' . 17129 1 20 . 1 1 2 2 DC H5 H 1 5.774 0.005 . 1 . . . . 2 C H5 . 17129 1 21 . 1 1 2 2 DC H5' H 1 4.032 0.005 . 1 . . . . 2 C H5' . 17129 1 22 . 1 1 2 2 DC H5'' H 1 4.032 0.005 . 1 . . . . 2 C H5'' . 17129 1 23 . 1 1 2 2 DC H6 H 1 7.538 0.005 . 1 . . . . 2 C H6 . 17129 1 24 . 1 1 2 2 DC H41 H 1 8.47 0.01 . 1 . . . . 2 C H41 . 17129 1 25 . 1 1 2 2 DC H42 H 1 6.95 0.01 . 1 . . . . 2 C H42 . 17129 1 26 . 1 1 2 2 DC C1' C 13 88.5 0.2 . 1 . . . . 2 C C1' . 17129 1 27 . 1 1 2 2 DC C2' C 13 39.1 0.2 . 1 . . . . 2 C C2' . 17129 1 28 . 1 1 2 2 DC C3' C 13 78.1 0.2 . 1 . . . . 2 C C3' . 17129 1 29 . 1 1 2 2 DC C4' C 13 85.4 0.2 . 5 . . . . 2 C C4' . 17129 1 30 . 1 1 2 2 DC C5 C 13 99.1 0.2 . 1 . . . . 2 C C5 . 17129 1 31 . 1 1 2 2 DC P P 31 -4.03 0.05 . 1 . . . . 2 C P . 17129 1 32 . 1 1 3 3 DA H1' H 1 6.021 0.005 . 1 . . . . 3 A H1' . 17129 1 33 . 1 1 3 3 DA H2 H 1 7.811 0.005 . 1 . . . . 3 A H2 . 17129 1 34 . 1 1 3 3 DA H2' H 1 2.781 0.005 . 1 . . . . 3 A H2' . 17129 1 35 . 1 1 3 3 DA H2'' H 1 2.842 0.005 . 1 . . . . 3 A H2'' . 17129 1 36 . 1 1 3 3 DA H3' H 1 5.032 0.005 . 1 . . . . 3 A H3' . 17129 1 37 . 1 1 3 3 DA H4' H 1 4.380 0.005 . 1 . . . . 3 A H4' . 17129 1 38 . 1 1 3 3 DA H5' H 1 4.104 0.005 . 2 . . . . 3 A H5' . 17129 1 39 . 1 1 3 3 DA H5'' H 1 3.992 0.005 . 2 . . . . 3 A H5'' . 17129 1 40 . 1 1 3 3 DA H8 H 1 8.246 0.005 . 1 . . . . 3 A H8 . 17129 1 41 . 1 1 3 3 DA H61 H 1 7.87 0.01 . 1 . . . . 3 A H61 . 17129 1 42 . 1 1 3 3 DA H62 H 1 6.59 0.01 . 1 . . . . 3 A H62 . 17129 1 43 . 1 1 3 3 DA C1' C 13 85.2 0.2 . 1 . . . . 3 A C1' . 17129 1 44 . 1 1 3 3 DA C2' C 13 39.7 0.2 . 1 . . . . 3 A C2' . 17129 1 45 . 1 1 3 3 DA C3' C 13 80.0 0.2 . 1 . . . . 3 A C3' . 17129 1 46 . 1 1 3 3 DA C4' C 13 87.8 0.2 . 5 . . . . 3 A C4' . 17129 1 47 . 1 1 3 3 DA C5' C 13 67.4 0.2 . 1 . . . . 3 A C5' . 17129 1 48 . 1 1 3 3 DA P P 31 -3.66 0.05 . 1 . . . . 3 A P . 17129 1 49 . 1 1 4 4 DG H1 H 1 12.92 0.01 . 1 . . . . 4 G H1 . 17129 1 50 . 1 1 4 4 DG H1' H 1 5.792 0.005 . 1 . . . . 4 G H1' . 17129 1 51 . 1 1 4 4 DG H2' H 1 2.422 0.005 . 1 . . . . 4 G H2' . 17129 1 52 . 1 1 4 4 DG H2'' H 1 2.510 0.005 . 1 . . . . 4 G H2'' . 17129 1 53 . 1 1 4 4 DG H3' H 1 4.908 0.005 . 1 . . . . 4 G H3' . 17129 1 54 . 1 1 4 4 DG H4' H 1 4.302 0.005 . 1 . . . . 4 G H4' . 17129 1 55 . 1 1 4 4 DG H5' H 1 4.219 0.01 . 1 . . . . 4 G H5' . 17129 1 56 . 1 1 4 4 DG H5'' H 1 4.219 0.01 . 1 . . . . 4 G H5'' . 17129 1 57 . 1 1 4 4 DG H8 H 1 7.689 0.005 . 1 . . . . 4 G H8 . 17129 1 58 . 1 1 4 4 DG C1' C 13 84.3 0.2 . 1 . . . . 4 G C1' . 17129 1 59 . 1 1 4 4 DG C2' C 13 40.9 0.2 . 1 . . . . 4 G C2' . 17129 1 60 . 1 1 4 4 DG C3' C 13 79.4 0.2 . 5 . . . . 4 G C3' . 17129 1 61 . 1 1 4 4 DG C4' C 13 88.0 0.2 . 5 . . . . 4 G C4' . 17129 1 62 . 1 1 4 4 DG P P 31 -4.04 0.05 . 1 . . . . 4 G P . 17129 1 63 . 1 1 5 5 DT H1' H 1 5.979 0.005 . 1 . . . . 5 T H1' . 17129 1 64 . 1 1 5 5 DT H2' H 1 2.004 0.005 . 1 . . . . 5 T H2' . 17129 1 65 . 1 1 5 5 DT H2'' H 1 2.375 0.005 . 1 . . . . 5 T H2'' . 17129 1 66 . 1 1 5 5 DT H3 H 1 11.98 0.01 . 5 . . . . 5 T H3 . 17129 1 67 . 1 1 5 5 DT H3' H 1 4.902 0.005 . 1 . . . . 5 T H3' . 17129 1 68 . 1 1 5 5 DT H4' H 1 4.142 0.005 . 1 . . . . 5 T H4' . 17129 1 69 . 1 1 5 5 DT H5' H 1 4.117 0.005 . 2 . . . . 5 T H5' . 17129 1 70 . 1 1 5 5 DT H5'' H 1 4.062 0.005 . 2 . . . . 5 T H5'' . 17129 1 71 . 1 1 5 5 DT H6 H 1 7.224 0.005 . 1 . . . . 5 T H6 . 17129 1 72 . 1 1 5 5 DT H71 H 1 1.161 0.005 . 1 . . . . 5 T H71 . 17129 1 73 . 1 1 5 5 DT H72 H 1 1.161 0.005 . 1 . . . . 5 T H72 . 17129 1 74 . 1 1 5 5 DT H73 H 1 1.161 0.005 . 1 . . . . 5 T H73 . 17129 1 75 . 1 1 5 5 DT C1' C 13 86.2 0.2 . 1 . . . . 5 T C1' . 17129 1 76 . 1 1 5 5 DT C2' C 13 39.3 0.2 . 1 . . . . 5 T C2' . 17129 1 77 . 1 1 5 5 DT C3' C 13 79.4 0.2 . 5 . . . . 5 T C3' . 17129 1 78 . 1 1 5 5 DT C6 C 13 138.5 0.2 . 1 . . . . 5 T C6 . 17129 1 79 . 1 1 5 5 DT C7 C 13 14.0 0.2 . 1 . . . . 5 T C7 . 17129 1 80 . 1 1 5 5 DT P P 31 -3.95 0.05 . 1 . . . . 5 T P . 17129 1 81 . 1 1 6 6 DT H1' H 1 5.703 0.005 . 1 . . . . 6 T H1' . 17129 1 82 . 1 1 6 6 DT H2' H 1 1.855 0.005 . 1 . . . . 6 T H2' . 17129 1 83 . 1 1 6 6 DT H2'' H 1 2.265 0.005 . 1 . . . . 6 T H2'' . 17129 1 84 . 1 1 6 6 DT H3 H 1 11.82 0.01 . 5 . . . . 6 T H3 . 17129 1 85 . 1 1 6 6 DT H3' H 1 4.79 0.02 . 1 . . . . 6 T H3' . 17129 1 86 . 1 1 6 6 DT H4' H 1 4.073 0.005 . 1 . . . . 6 T H4' . 17129 1 87 . 1 1 6 6 DT H5' H 1 4.005 0.005 . 1 . . . . 6 T H5' . 17129 1 88 . 1 1 6 6 DT H5'' H 1 4.005 0.005 . 1 . . . . 6 T H5'' . 17129 1 89 . 1 1 6 6 DT H6 H 1 7.134 0.005 . 1 . . . . 6 T H6 . 17129 1 90 . 1 1 6 6 DT H71 H 1 1.487 0.005 . 1 . . . . 6 T H71 . 17129 1 91 . 1 1 6 6 DT H72 H 1 1.487 0.005 . 1 . . . . 6 T H72 . 17129 1 92 . 1 1 6 6 DT H73 H 1 1.487 0.005 . 1 . . . . 6 T H73 . 17129 1 93 . 1 1 6 6 DT C2' C 13 38.8 0.2 . 1 . . . . 6 T C2' . 17129 1 94 . 1 1 6 6 DT C3' C 13 78.3 0.2 . 5 . . . . 6 T C3' . 17129 1 95 . 1 1 6 6 DT C4' C 13 86.2 0.2 . 1 . . . . 6 T C4' . 17129 1 96 . 1 1 6 6 DT C6 C 13 138.9 0.2 . 1 . . . . 6 T C6 . 17129 1 97 . 1 1 6 6 DT C7 C 13 14.3 0.2 . 1 . . . . 6 T C7 . 17129 1 98 . 1 1 6 6 DT P P 31 -4.28 0.05 . 1 . . . . 6 T P . 17129 1 99 . 1 1 7 7 DG H1 H 1 12.30 0.01 . 1 . . . . 7 G H1 . 17129 1 100 . 1 1 7 7 DG H1' H 1 5.627 0.005 . 1 . . . . 7 G H1' . 17129 1 101 . 1 1 7 7 DG H2' H 1 2.710 0.005 . 1 . . . . 7 G H2' . 17129 1 102 . 1 1 7 7 DG H2'' H 1 2.710 0.005 . 1 . . . . 7 G H2'' . 17129 1 103 . 1 1 7 7 DG H3' H 1 4.984 0.005 . 1 . . . . 7 G H3' . 17129 1 104 . 1 1 7 7 DG H4' H 1 4.318 0.005 . 1 . . . . 7 G H4' . 17129 1 105 . 1 1 7 7 DG H5' H 1 4.010 0.005 . 1 . . . . 7 G H5' . 17129 1 106 . 1 1 7 7 DG H5'' H 1 4.010 0.005 . 1 . . . . 7 G H5'' . 17129 1 107 . 1 1 7 7 DG H8 H 1 7.926 0.005 . 1 . . . . 7 G H8 . 17129 1 108 . 1 1 7 7 DG C1' C 13 84.9 0.2 . 1 . . . . 7 G C1' . 17129 1 109 . 1 1 7 7 DG C2' C 13 40.2 0.2 . 1 . . . . 7 G C2' . 17129 1 110 . 1 1 7 7 DG C3' C 13 79.4 0.2 . 5 . . . . 7 G C3' . 17129 1 111 . 1 1 7 7 DG C4' C 13 87.6 0.2 . 5 . . . . 7 G C4' . 17129 1 112 . 1 1 7 7 DG C5' C 13 68.5 0.2 . 1 . . . . 7 G C5' . 17129 1 113 . 1 1 7 7 DG P P 31 -4.22 0.05 . 1 . . . . 7 G P . 17129 1 114 . 1 1 8 8 DA H1' H 1 6.283 0.005 . 1 . . . . 8 A H1' . 17129 1 115 . 1 1 8 8 DA H2 H 1 7.824 0.005 . 1 . . . . 8 A H2 . 17129 1 116 . 1 1 8 8 DA H2' H 1 2.654 0.005 . 1 . . . . 8 A H2' . 17129 1 117 . 1 1 8 8 DA H2'' H 1 2.951 0.005 . 1 . . . . 8 A H2'' . 17129 1 118 . 1 1 8 8 DA H3' H 1 4.987 0.005 . 1 . . . . 8 A H3' . 17129 1 119 . 1 1 8 8 DA H4' H 1 4.462 0.005 . 1 . . . . 8 A H4' . 17129 1 120 . 1 1 8 8 DA H5' H 1 4.228 0.01 . 1 . . . . 8 A H5' . 17129 1 121 . 1 1 8 8 DA H5'' H 1 4.228 0.01 . 1 . . . . 8 A H5'' . 17129 1 122 . 1 1 8 8 DA H8 H 1 8.180 0.005 . 1 . . . . 8 A H8 . 17129 1 123 . 1 1 8 8 DA H61 H 1 7.73 0.01 . 1 . . . . 8 A H61 . 17129 1 124 . 1 1 8 8 DA H62 H 1 6.05 0.01 . 1 . . . . 8 A H62 . 17129 1 125 . 1 1 8 8 DA C1' C 13 85.8 0.2 . 1 . . . . 8 A C1' . 17129 1 126 . 1 1 8 8 DA C2' C 13 41.5 0.2 . 1 . . . . 8 A C2' . 17129 1 127 . 1 1 8 8 DA C3' C 13 79.1 0.2 . 5 . . . . 8 A C3' . 17129 1 128 . 1 1 8 8 DA C4' C 13 87.6 0.2 . 1 . . . . 8 A C4' . 17129 1 129 . 1 1 8 8 DA C5' C 13 68.5 0.2 . 1 . . . . 8 A C5' . 17129 1 130 . 1 1 8 8 DA C8 C 13 141.4 0.2 . 1 . . . . 8 A C8 . 17129 1 131 . 1 1 8 8 DA P P 31 -4.04 0.05 . 1 . . . . 8 A P . 17129 1 132 . 1 1 9 9 DT H1' H 1 5.927 0.005 . 1 . . . . 9 T H1' . 17129 1 133 . 1 1 9 9 DT H2' H 1 2.092 0.005 . 1 . . . . 9 T H2' . 17129 1 134 . 1 1 9 9 DT H2'' H 1 2.479 0.005 . 1 . . . . 9 T H2'' . 17129 1 135 . 1 1 9 9 DT H3 H 1 13.61 0.01 . 1 . . . . 9 T H3 . 17129 1 136 . 1 1 9 9 DT H3' H 1 4.867 0.005 . 1 . . . . 9 T H3' . 17129 1 137 . 1 1 9 9 DT H4' H 1 4.214 0.005 . 1 . . . . 9 T H4' . 17129 1 138 . 1 1 9 9 DT H5' H 1 4.291 0.005 . 1 . . . . 9 T H5' . 17129 1 139 . 1 1 9 9 DT H5'' H 1 4.291 0.005 . 1 . . . . 9 T H5'' . 17129 1 140 . 1 1 9 9 DT H6 H 1 7.210 0.005 . 1 . . . . 9 T H6 . 17129 1 141 . 1 1 9 9 DT H71 H 1 1.359 0.005 . 1 . . . . 9 T H71 . 17129 1 142 . 1 1 9 9 DT H72 H 1 1.359 0.005 . 1 . . . . 9 T H72 . 17129 1 143 . 1 1 9 9 DT H73 H 1 1.359 0.005 . 1 . . . . 9 T H73 . 17129 1 144 . 1 1 9 9 DT C1' C 13 87.1 0.2 . 1 . . . . 9 T C1' . 17129 1 145 . 1 1 9 9 DT C2' C 13 40.2 0.2 . 1 . . . . 9 T C2' . 17129 1 146 . 1 1 9 9 DT C3' C 13 78.7 0.2 . 1 . . . . 9 T C3' . 17129 1 147 . 1 1 9 9 DT C4' C 13 85.6 0.2 . 1 . . . . 9 T C4' . 17129 1 148 . 1 1 9 9 DT C5' C 13 66.8 0.2 . 1 . . . . 9 T C5' . 17129 1 149 . 1 1 9 9 DT C6 C 13 138.5 0.2 . 1 . . . . 9 T C6 . 17129 1 150 . 1 1 9 9 DT C7 C 13 14.1 0.2 . 1 . . . . 9 T C7 . 17129 1 151 . 1 1 9 9 DT P P 31 -4.33 0.05 . 1 . . . . 9 T P . 17129 1 152 . 1 1 10 10 DC H1' H 1 5.942 0.005 . 1 . . . . 10 C H1' . 17129 1 153 . 1 1 10 10 DC H2' H 1 2.110 0.005 . 1 . . . . 10 C H2' . 17129 1 154 . 1 1 10 10 DC H2'' H 1 2.425 0.005 . 1 . . . . 10 C H2'' . 17129 1 155 . 1 1 10 10 DC H3' H 1 4.77 0.02 . 1 . . . . 10 C H3' . 17129 1 156 . 1 1 10 10 DC H4' H 1 4.126 0.005 . 1 . . . . 10 C H4' . 17129 1 157 . 1 1 10 10 DC H5 H 1 5.605 0.005 . 1 . . . . 10 C H5 . 17129 1 158 . 1 1 10 10 DC H6 H 1 7.523 0.005 . 1 . . . . 10 C H6 . 17129 1 159 . 1 1 10 10 DC H41 H 1 8.41 0.01 . 1 . . . . 10 C H41 . 17129 1 160 . 1 1 10 10 DC H42 H 1 6.98 0.01 . 1 . . . . 10 C H42 . 17129 1 161 . 1 1 10 10 DC C1' C 13 87.2 0.2 . 1 . . . . 10 C C1' . 17129 1 162 . 1 1 10 10 DC C2' C 13 40.4 0.2 . 1 . . . . 10 C C2' . 17129 1 163 . 1 1 10 10 DC C3' C 13 79.1 0.2 . 1 . . . . 10 C C3' . 17129 1 164 . 1 1 10 10 DC C4' C 13 86.5 0.2 . 5 . . . . 10 C C4' . 17129 1 165 . 1 1 10 10 DC C5 C 13 98.9 0.2 . 1 . . . . 10 C C5 . 17129 1 166 . 1 1 10 10 DC C6 C 13 140.0 0.2 . 1 . . . . 10 C C6 . 17129 1 167 . 1 1 10 10 DC P P 31 -4.00 0.05 . 1 . . . . 10 C P . 17129 1 168 . 1 1 11 11 DC H1' H 1 6.102 0.005 . 1 . . . . 11 C H1' . 17129 1 169 . 1 1 11 11 DC H2' H 1 2.166 0.005 . 1 . . . . 11 C H2' . 17129 1 170 . 1 1 11 11 DC H2'' H 1 2.261 0.005 . 1 . . . . 11 C H2'' . 17129 1 171 . 1 1 11 11 DC H3' H 1 4.881 0.005 . 1 . . . . 11 C H3' . 17129 1 172 . 1 1 11 11 DC H4' H 1 4.223 0.005 . 1 . . . . 11 C H4' . 17129 1 173 . 1 1 11 11 DC H5 H 1 5.619 0.005 . 1 . . . . 11 C H5 . 17129 1 174 . 1 1 11 11 DC H6 H 1 7.551 0.005 . 1 . . . . 11 C H6 . 17129 1 175 . 1 1 11 11 DC H41 H 1 8.61 0.01 . 1 . . . . 11 C H41 . 17129 1 176 . 1 1 11 11 DC H42 H 1 7.03 0.01 . 1 . . . . 11 C H42 . 17129 1 177 . 1 1 11 11 DC C1' C 13 86.9 0.2 . 1 . . . . 11 C C1' . 17129 1 178 . 1 1 11 11 DC C2' C 13 40.6 0.2 . 1 . . . . 11 C C2' . 17129 1 179 . 1 1 11 11 DC C3' C 13 79.6 0.2 . 1 . . . . 11 C C3' . 17129 1 180 . 1 1 11 11 DC C4' C 13 87.5 0.2 . 5 . . . . 11 C C4' . 17129 1 181 . 1 1 11 11 DC C5 C 13 98.9 0.2 . 1 . . . . 11 C C5 . 17129 1 182 . 1 1 11 11 DC C6 C 13 139.8 0.2 . 1 . . . . 11 C C6 . 17129 1 183 . 1 1 11 11 DC P P 31 -3.96 0.05 . 5 . . . . 11 C P . 17129 1 184 . 1 1 12 12 DT H1' H 1 6.209 0.005 . 1 . . . . 12 T H1' . 17129 1 185 . 1 1 12 12 DT H2' H 1 2.087 0.005 . 1 . . . . 12 T H2' . 17129 1 186 . 1 1 12 12 DT H2'' H 1 2.368 0.005 . 1 . . . . 12 T H2'' . 17129 1 187 . 1 1 12 12 DT H3 H 1 11.05 0.15 . 1 . . . . 12 T H3 . 17129 1 188 . 1 1 12 12 DT H3' H 1 4.729 0.005 . 1 . . . . 12 T H3' . 17129 1 189 . 1 1 12 12 DT H4' H 1 4.310 0.005 . 1 . . . . 12 T H4' . 17129 1 190 . 1 1 12 12 DT H5' H 1 4.145 0.005 . 2 . . . . 12 T H5' . 17129 1 191 . 1 1 12 12 DT H5'' H 1 4.022 0.005 . 2 . . . . 12 T H5'' . 17129 1 192 . 1 1 12 12 DT H6 H 1 7.710 0.005 . 1 . . . . 12 T H6 . 17129 1 193 . 1 1 12 12 DT H71 H 1 1.897 0.005 . 1 . . . . 12 T H71 . 17129 1 194 . 1 1 12 12 DT H72 H 1 1.897 0.005 . 1 . . . . 12 T H72 . 17129 1 195 . 1 1 12 12 DT H73 H 1 1.897 0.005 . 1 . . . . 12 T H73 . 17129 1 196 . 1 1 12 12 DT C1' C 13 88.2 0.2 . 1 . . . . 12 T C1' . 17129 1 197 . 1 1 12 12 DT C2' C 13 41.3 0.2 . 1 . . . . 12 T C2' . 17129 1 198 . 1 1 12 12 DT C3' C 13 79.2 0.2 . 1 . . . . 12 T C3' . 17129 1 199 . 1 1 12 12 DT C4' C 13 87.6 0.2 . 5 . . . . 12 T C4' . 17129 1 200 . 1 1 12 12 DT C5' C 13 67.9 0.2 . 1 . . . . 12 T C5' . 17129 1 201 . 1 1 12 12 DT C6 C 13 139.6 0.2 . 1 . . . . 12 T C6 . 17129 1 202 . 1 1 12 12 DT C7 C 13 14.6 0.2 . 1 . . . . 12 T C7 . 17129 1 203 . 1 1 12 12 DT P P 31 -3.64 0.05 . 1 . . . . 12 T P . 17129 1 204 . 1 1 13 13 DT H1' H 1 5.836 0.005 . 1 . . . . 13 T H1' . 17129 1 205 . 1 1 13 13 DT H2' H 1 1.958 0.005 . 1 . . . . 13 T H2' . 17129 1 206 . 1 1 13 13 DT H2'' H 1 2.244 0.005 . 1 . . . . 13 T H2'' . 17129 1 207 . 1 1 13 13 DT H3 H 1 11.05 0.15 . 1 . . . . 13 T H3 . 17129 1 208 . 1 1 13 13 DT H3' H 1 4.622 0.005 . 1 . . . . 13 T H3' . 17129 1 209 . 1 1 13 13 DT H4' H 1 3.870 0.005 . 1 . . . . 13 T H4' . 17129 1 210 . 1 1 13 13 DT H5' H 1 3.958 0.005 . 2 . . . . 13 T H5' . 17129 1 211 . 1 1 13 13 DT H5'' H 1 3.909 0.005 . 2 . . . . 13 T H5'' . 17129 1 212 . 1 1 13 13 DT H6 H 1 7.546 0.005 . 1 . . . . 13 T H6 . 17129 1 213 . 1 1 13 13 DT H71 H 1 1.713 0.005 . 1 . . . . 13 T H71 . 17129 1 214 . 1 1 13 13 DT H72 H 1 1.713 0.005 . 1 . . . . 13 T H72 . 17129 1 215 . 1 1 13 13 DT H73 H 1 1.713 0.005 . 1 . . . . 13 T H73 . 17129 1 216 . 1 1 13 13 DT C1' C 13 87.8 0.2 . 1 . . . . 13 T C1' . 17129 1 217 . 1 1 13 13 DT C2' C 13 41.5 0.2 . 1 . . . . 13 T C2' . 17129 1 218 . 1 1 13 13 DT C3' C 13 79.1 0.2 . 5 . . . . 13 T C3' . 17129 1 219 . 1 1 13 13 DT C4' C 13 87.4 0.2 . 1 . . . . 13 T C4' . 17129 1 220 . 1 1 13 13 DT C5' C 13 68.1 0.2 . 5 . . . . 13 T C5' . 17129 1 221 . 1 1 13 13 DT C6 C 13 143.6 0.2 . 1 . . . . 13 T C6 . 17129 1 222 . 1 1 13 13 DT C7 C 13 14.7 0.2 . 1 . . . . 13 T C7 . 17129 1 223 . 1 1 13 13 DT P P 31 -4.46 0.05 . 1 . . . . 13 T P . 17129 1 224 . 1 1 14 14 DT H1' H 1 5.891 0.005 . 1 . . . . 14 T H1' . 17129 1 225 . 1 1 14 14 DT H2' H 1 1.998 0.005 . 1 . . . . 14 T H2' . 17129 1 226 . 1 1 14 14 DT H2'' H 1 2.212 0.005 . 1 . . . . 14 T H2'' . 17129 1 227 . 1 1 14 14 DT H3 H 1 11.05 0.15 . 1 . . . . 14 T H3 . 17129 1 228 . 1 1 14 14 DT H3' H 1 4.624 0.005 . 1 . . . . 14 T H3' . 17129 1 229 . 1 1 14 14 DT H4' H 1 3.768 0.005 . 1 . . . . 14 T H4' . 17129 1 230 . 1 1 14 14 DT H5' H 1 3.659 0.005 . 1 . . . . 14 T H5' . 17129 1 231 . 1 1 14 14 DT H5'' H 1 3.474 0.005 . 1 . . . . 14 T H5'' . 17129 1 232 . 1 1 14 14 DT H6 H 1 7.398 0.005 . 1 . . . . 14 T H6 . 17129 1 233 . 1 1 14 14 DT H71 H 1 1.666 0.005 . 1 . . . . 14 T H71 . 17129 1 234 . 1 1 14 14 DT H72 H 1 1.666 0.005 . 1 . . . . 14 T H72 . 17129 1 235 . 1 1 14 14 DT H73 H 1 1.666 0.005 . 1 . . . . 14 T H73 . 17129 1 236 . 1 1 14 14 DT C1' C 13 87.8 0.2 . 1 . . . . 14 T C1' . 17129 1 237 . 1 1 14 14 DT C2' C 13 40.7 0.2 . 1 . . . . 14 T C2' . 17129 1 238 . 1 1 14 14 DT C3' C 13 79.1 0.2 . 5 . . . . 14 T C3' . 17129 1 239 . 1 1 14 14 DT C4' C 13 86.9 0.2 . 1 . . . . 14 T C4' . 17129 1 240 . 1 1 14 14 DT C5' C 13 68.1 0.2 . 1 . . . . 14 T C5' . 17129 1 241 . 1 1 14 14 DT C6 C 13 139.7 0.2 . 1 . . . . 14 T C6 . 17129 1 242 . 1 1 14 14 DT C7 C 13 14.5 0.2 . 1 . . . . 14 T C7 . 17129 1 243 . 1 1 14 14 DT P P 31 -4.20 0.05 . 1 . . . . 14 T P . 17129 1 244 . 1 1 15 15 DG H1 H 1 13.23 0.01 . 1 . . . . 15 G H1 . 17129 1 245 . 1 1 15 15 DG H1' H 1 5.663 0.005 . 1 . . . . 15 G H1' . 17129 1 246 . 1 1 15 15 DG H2' H 1 2.673 0.005 . 1 . . . . 15 G H2' . 17129 1 247 . 1 1 15 15 DG H2'' H 1 2.848 0.005 . 1 . . . . 15 G H2'' . 17129 1 248 . 1 1 15 15 DG H3' H 1 4.836 0.005 . 1 . . . . 15 G H3' . 17129 1 249 . 1 1 15 15 DG H4' H 1 4.315 0.005 . 1 . . . . 15 G H4' . 17129 1 250 . 1 1 15 15 DG H5' H 1 4.028 0.005 . 2 . . . . 15 G H5' . 17129 1 251 . 1 1 15 15 DG H5'' H 1 3.917 0.005 . 2 . . . . 15 G H5'' . 17129 1 252 . 1 1 15 15 DG H8 H 1 7.912 0.005 . 1 . . . . 15 G H8 . 17129 1 253 . 1 1 15 15 DG C1' C 13 84.3 0.2 . 5 . . . . 15 G C1' . 17129 1 254 . 1 1 15 15 DG C2' C 13 39.3 0.2 . 1 . . . . 15 G C2' . 17129 1 255 . 1 1 15 15 DG C3' C 13 79.4 0.2 . 1 . . . . 15 G C3' . 17129 1 256 . 1 1 15 15 DG C4' C 13 87.6 0.2 . 5 . . . . 15 G C4' . 17129 1 257 . 1 1 15 15 DG C5' C 13 69.6 0.2 . 1 . . . . 15 G C5' . 17129 1 258 . 1 1 15 15 DG C8 C 13 140.2 0.2 . 1 . . . . 15 G C8 . 17129 1 259 . 1 1 15 15 DG P P 31 -4.06 0.05 . 1 . . . . 15 G P . 17129 1 260 . 1 1 16 16 DG H1 H 1 12.73 0.01 . 1 . . . . 16 G H1 . 17129 1 261 . 1 1 16 16 DG H1' H 1 5.695 0.005 . 1 . . . . 16 G H1' . 17129 1 262 . 1 1 16 16 DG H2' H 1 2.630 0.005 . 1 . . . . 16 G H2' . 17129 1 263 . 1 1 16 16 DG H2'' H 1 2.788 0.005 . 1 . . . . 16 G H2'' . 17129 1 264 . 1 1 16 16 DG H3' H 1 5.004 0.005 . 1 . . . . 16 G H3' . 17129 1 265 . 1 1 16 16 DG H4' H 1 4.390 0.005 . 1 . . . . 16 G H4' . 17129 1 266 . 1 1 16 16 DG H5' H 1 4.170 0.01 . 1 . . . . 16 G H5' . 17129 1 267 . 1 1 16 16 DG H5'' H 1 4.170 0.01 . 1 . . . . 16 G H5'' . 17129 1 268 . 1 1 16 16 DG H8 H 1 7.798 0.005 . 1 . . . . 16 G H8 . 17129 1 269 . 1 1 16 16 DG C1' C 13 84.9 0.2 . 1 . . . . 16 G C1' . 17129 1 270 . 1 1 16 16 DG C2' C 13 41.1 0.2 . 1 . . . . 16 G C2' . 17129 1 271 . 1 1 16 16 DG C3' C 13 78.9 0.2 . 5 . . . . 16 G C3' . 17129 1 272 . 1 1 16 16 DG C4' C 13 87.3 0.2 . 5 . . . . 16 G C4' . 17129 1 273 . 1 1 16 16 DG C5' C 13 68.7 0.2 . 1 . . . . 16 G C5' . 17129 1 274 . 1 1 16 16 DG P P 31 -4.08 0.05 . 1 . . . . 16 G P . 17129 1 275 . 1 1 17 17 DA H1' H 1 6.254 0.005 . 1 . . . . 17 A H1' . 17129 1 276 . 1 1 17 17 DA H2 H 1 7.874 0.005 . 1 . . . . 17 A H2 . 17129 1 277 . 1 1 17 17 DA H2' H 1 2.546 0.005 . 1 . . . . 17 A H2' . 17129 1 278 . 1 1 17 17 DA H2'' H 1 2.893 0.005 . 1 . . . . 17 A H2'' . 17129 1 279 . 1 1 17 17 DA H3' H 1 5.005 0.005 . 1 . . . . 17 A H3' . 17129 1 280 . 1 1 17 17 DA H4' H 1 4.395 0.005 . 1 . . . . 17 A H4' . 17129 1 281 . 1 1 17 17 DA H5' H 1 4.203 0.005 . 1 . . . . 17 A H5' . 17129 1 282 . 1 1 17 17 DA H5'' H 1 4.203 0.005 . 1 . . . . 17 A H5'' . 17129 1 283 . 1 1 17 17 DA H8 H 1 8.192 0.005 . 1 . . . . 17 A H8 . 17129 1 284 . 1 1 17 17 DA H61 H 1 7.69 0.01 . 1 . . . . 17 A H61 . 17129 1 285 . 1 1 17 17 DA H62 H 1 6.05 0.01 . 1 . . . . 17 A H62 . 17129 1 286 . 1 1 17 17 DA C1' C 13 85.2 0.2 . 1 . . . . 17 A C1' . 17129 1 287 . 1 1 17 17 DA C2' C 13 41.5 0.2 . 1 . . . . 17 A C2' . 17129 1 288 . 1 1 17 17 DA C3' C 13 78.2 0.2 . 5 . . . . 17 A C3' . 17129 1 289 . 1 1 17 17 DA C4' C 13 87.3 0.2 . 5 . . . . 17 A C4' . 17129 1 290 . 1 1 17 17 DA C5' C 13 68.5 0.2 . 1 . . . . 17 A C5' . 17129 1 291 . 1 1 17 17 DA P P 31 -3.90 0.05 . 1 . . . . 17 A P . 17129 1 292 . 1 1 18 18 DT H1' H 1 5.608 0.005 . 1 . . . . 18 T H1' . 17129 1 293 . 1 1 18 18 DT H2' H 1 1.571 0.005 . 1 . . . . 18 T H2' . 17129 1 294 . 1 1 18 18 DT H2'' H 1 1.945 0.005 . 1 . . . . 18 T H2'' . 17129 1 295 . 1 1 18 18 DT H3 H 1 13.18 0.01 . 1 . . . . 18 T H3 . 17129 1 296 . 1 1 18 18 DT H3' H 1 4.79 0.02 . 1 . . . . 18 T H3' . 17129 1 297 . 1 1 18 18 DT H4' H 1 4.036 0.005 . 1 . . . . 18 T H4' . 17129 1 298 . 1 1 18 18 DT H5' H 1 4.235 0.005 . 1 . . . . 18 T H5' . 17129 1 299 . 1 1 18 18 DT H5'' H 1 4.090 0.005 . 1 . . . . 18 T H5'' . 17129 1 300 . 1 1 18 18 DT H6 H 1 7.00 0.01 . 1 . . . . 18 T H6 . 17129 1 301 . 1 1 18 18 DT H71 H 1 1.367 0.005 . 1 . . . . 18 T H71 . 17129 1 302 . 1 1 18 18 DT H72 H 1 1.367 0.005 . 1 . . . . 18 T H72 . 17129 1 303 . 1 1 18 18 DT H73 H 1 1.367 0.005 . 1 . . . . 18 T H73 . 17129 1 304 . 1 1 18 18 DT C1' C 13 84.6 0.2 . 1 . . . . 18 T C1' . 17129 1 305 . 1 1 18 18 DT C2' C 13 38.9 0.2 . 1 . . . . 18 T C2' . 17129 1 306 . 1 1 18 18 DT C3' C 13 78.1 0.2 . 5 . . . . 18 T C3' . 17129 1 307 . 1 1 18 18 DT C4' C 13 85.3 0.2 . 5 . . . . 18 T C4' . 17129 1 308 . 1 1 18 18 DT C5' C 13 66.1 0.2 . 1 . . . . 18 T C5' . 17129 1 309 . 1 1 18 18 DT C6 C 13 138.5 0.2 . 1 . . . . 18 T C6 . 17129 1 310 . 1 1 18 18 DT P P 31 -4.27 0.05 . 1 . . . . 18 T P . 17129 1 311 . 1 1 19 19 DA H1' H 1 6.184 0.005 . 1 . . . . 19 A H1' . 17129 1 312 . 1 1 19 19 DA H2 H 1 7.875 0.005 . 1 . . . . 19 A H2 . 17129 1 313 . 1 1 19 19 DA H2' H 1 2.849 0.005 . 1 . . . . 19 A H2' . 17129 1 314 . 1 1 19 19 DA H2'' H 1 2.781 0.005 . 1 . . . . 19 A H2'' . 17129 1 315 . 1 1 19 19 DA H3' H 1 4.990 0.005 . 1 . . . . 19 A H3' . 17129 1 316 . 1 1 19 19 DA H4' H 1 4.411 0.005 . 1 . . . . 19 A H4' . 17129 1 317 . 1 1 19 19 DA H5' H 1 4.055 0.005 . 1 . . . . 19 A H5' . 17129 1 318 . 1 1 19 19 DA H5'' H 1 4.055 0.005 . 1 . . . . 19 A H5'' . 17129 1 319 . 1 1 19 19 DA H8 H 1 8.261 0.005 . 1 . . . . 19 A H8 . 17129 1 320 . 1 1 19 19 DA H61 H 1 7.89 0.01 . 1 . . . . 19 A H61 . 17129 1 321 . 1 1 19 19 DA H62 H 1 5.79 0.01 . 1 . . . . 19 A H62 . 17129 1 322 . 1 1 19 19 DA C1' C 13 85.8 0.2 . 1 . . . . 19 A C1' . 17129 1 323 . 1 1 19 19 DA C2' C 13 40.0 0.2 . 1 . . . . 19 A C2' . 17129 1 324 . 1 1 19 19 DA C3' C 13 79.6 0.2 . 5 . . . . 19 A C3' . 17129 1 325 . 1 1 19 19 DA C4' C 13 87.8 0.2 . 1 . . . . 19 A C4' . 17129 1 326 . 1 1 19 19 DA P P 31 -3.73 0.05 . 1 . . . . 19 A P . 17129 1 327 . 1 1 20 20 DC H1' H 1 5.951 0.005 . 1 . . . . 20 C H1' . 17129 1 328 . 1 1 20 20 DC H2' H 1 1.970 0.005 . 1 . . . . 20 C H2' . 17129 1 329 . 1 1 20 20 DC H2'' H 1 2.409 0.005 . 1 . . . . 20 C H2'' . 17129 1 330 . 1 1 20 20 DC H3' H 1 4.623 0.005 . 1 . . . . 20 C H3' . 17129 1 331 . 1 1 20 20 DC H4' H 1 4.200 0.005 . 1 . . . . 20 C H4' . 17129 1 332 . 1 1 20 20 DC H5 H 1 5.311 0.005 . 1 . . . . 20 C H5 . 17129 1 333 . 1 1 20 20 DC H5' H 1 4.261 0.005 . 1 . . . . 20 C H5' . 17129 1 334 . 1 1 20 20 DC H5'' H 1 4.261 0.005 . 1 . . . . 20 C H5'' . 17129 1 335 . 1 1 20 20 DC H6 H 1 7.343 0.005 . 1 . . . . 20 C H6 . 17129 1 336 . 1 1 20 20 DC C1' C 13 86.7 0.2 . 1 . . . . 20 C C1' . 17129 1 337 . 1 1 20 20 DC C2' C 13 40.8 0.2 . 1 . . . . 20 C C2' . 17129 1 338 . 1 1 20 20 DC C3' C 13 76.0 0.2 . 5 . . . . 20 C C3' . 17129 1 339 . 1 1 20 20 DC C4' C 13 85.8 0.2 . 1 . . . . 20 C C4' . 17129 1 340 . 1 1 20 20 DC C5 C 13 98.2 0.2 . 1 . . . . 20 C C5 . 17129 1 341 . 1 1 20 20 DC C5' C 13 67.4 0.2 . 1 . . . . 20 C C5' . 17129 1 342 . 1 1 20 20 DC C6 C 13 142.5 0.2 . 1 . . . . 20 C C6 . 17129 1 343 . 1 1 20 20 DC P P 31 -4.05 0.05 . 1 . . . . 20 C P . 17129 1 344 . 1 1 21 21 DC H1' H 1 6.061 0.005 . 1 . . . . 21 C H1' . 17129 1 345 . 1 1 21 21 DC H2' H 1 2.185 0.005 . 1 . . . . 21 C H2' . 17129 1 346 . 1 1 21 21 DC H2'' H 1 2.486 0.005 . 1 . . . . 21 C H2'' . 17129 1 347 . 1 1 21 21 DC H3' H 1 4.77 0.02 . 1 . . . . 21 C H3' . 17129 1 348 . 1 1 21 21 DC H4' H 1 4.236 0.005 . 1 . . . . 21 C H4' . 17129 1 349 . 1 1 21 21 DC H5 H 1 5.632 0.005 . 1 . . . . 21 C H5 . 17129 1 350 . 1 1 21 21 DC H6 H 1 7.551 0.005 . 1 . . . . 21 C H6 . 17129 1 351 . 1 1 21 21 DC C1' C 13 87.4 0.2 . 1 . . . . 21 C C1' . 17129 1 352 . 1 1 21 21 DC C2' C 13 39.7 0.2 . 1 . . . . 21 C C2' . 17129 1 353 . 1 1 21 21 DC C3' C 13 75.8 0.2 . 5 . . . . 21 C C3' . 17129 1 354 . 1 1 21 21 DC C4' C 13 86.4 0.2 . 1 . . . . 21 C C4' . 17129 1 355 . 1 1 21 21 DC C5 C 13 98.8 0.2 . 1 . . . . 21 C C5 . 17129 1 356 . 1 1 21 21 DC P P 31 -3.96 0.05 . 5 . . . . 21 C P . 17129 1 357 . 1 1 22 22 DC H1' H 1 5.928 0.005 . 1 . . . . 22 C H1' . 17129 1 358 . 1 1 22 22 DC H2' H 1 2.044 0.005 . 1 . . . . 22 C H2' . 17129 1 359 . 1 1 22 22 DC H2'' H 1 2.429 0.005 . 1 . . . . 22 C H2'' . 17129 1 360 . 1 1 22 22 DC H3' H 1 4.76 0.02 . 1 . . . . 22 C H3' . 17129 1 361 . 1 1 22 22 DC H4' H 1 4.128 0.005 . 1 . . . . 22 C H4' . 17129 1 362 . 1 1 22 22 DC H5 H 1 5.793 0.005 . 1 . . . . 22 C H5 . 17129 1 363 . 1 1 22 22 DC H5' H 1 4.122 0.005 . 2 . . . . 22 C H5' . 17129 1 364 . 1 1 22 22 DC H6 H 1 7.593 0.005 . 1 . . . . 22 C H6 . 17129 1 365 . 1 1 22 22 DC H41 H 1 8.36 0.01 . 1 . . . . 22 C H41 . 17129 1 366 . 1 1 22 22 DC H42 H 1 7.39 0.01 . 1 . . . . 22 C H42 . 17129 1 367 . 1 1 22 22 DC C1' C 13 85.4 0.2 . 1 . . . . 22 C C1' . 17129 1 368 . 1 1 22 22 DC C2' C 13 40.0 0.2 . 1 . . . . 22 C C2' . 17129 1 369 . 1 1 22 22 DC C3' C 13 77.4 0.2 . 5 . . . . 22 C C3' . 17129 1 370 . 1 1 22 22 DC C4' C 13 86.1 0.2 . 5 . . . . 22 C C4' . 17129 1 371 . 1 1 22 22 DC C5 C 13 99.9 0.2 . 1 . . . . 22 C C5 . 17129 1 372 . 1 1 22 22 DC P P 31 -4.26 0.05 . 1 . . . . 22 C P . 17129 1 373 . 1 1 23 23 DT H1' H 1 5.743 0.005 . 1 . . . . 23 T H1' . 17129 1 374 . 1 1 23 23 DT H2' H 1 1.821 0.005 . 1 . . . . 23 T H2' . 17129 1 375 . 1 1 23 23 DT H2'' H 1 2.187 0.005 . 1 . . . . 23 T H2'' . 17129 1 376 . 1 1 23 23 DT H3 H 1 14.28 0.01 . 1 . . . . 23 T H3 . 17129 1 377 . 1 1 23 23 DT H3' H 1 4.77 0.02 . 1 . . . . 23 T H3' . 17129 1 378 . 1 1 23 23 DT H4' H 1 4.036 0.005 . 1 . . . . 23 T H4' . 17129 1 379 . 1 1 23 23 DT H6 H 1 7.302 0.005 . 1 . . . . 23 T H6 . 17129 1 380 . 1 1 23 23 DT H71 H 1 1.687 0.005 . 1 . . . . 23 T H71 . 17129 1 381 . 1 1 23 23 DT H72 H 1 1.687 0.005 . 1 . . . . 23 T H72 . 17129 1 382 . 1 1 23 23 DT H73 H 1 1.687 0.005 . 1 . . . . 23 T H73 . 17129 1 383 . 1 1 23 23 DT C1' C 13 86.1 0.2 . 1 . . . . 23 T C1' . 17129 1 384 . 1 1 23 23 DT C2' C 13 39.1 0.2 . 1 . . . . 23 T C2' . 17129 1 385 . 1 1 23 23 DT C3' C 13 77.8 0.2 . 5 . . . . 23 T C3' . 17129 1 386 . 1 1 23 23 DT C4' C 13 86.1 0.2 . 5 . . . . 23 T C4' . 17129 1 387 . 1 1 23 23 DT C6 C 13 139.6 0.2 . 1 . . . . 23 T C6 . 17129 1 388 . 1 1 23 23 DT C7 C 13 14.9 0.2 . 1 . . . . 23 T C7 . 17129 1 389 . 1 1 23 23 DT P P 31 -4.29 0.05 . 1 . . . . 23 T P . 17129 1 390 . 1 1 24 24 DG H1 H 1 12.90 0.01 . 1 . . . . 24 G H1 . 17129 1 391 . 1 1 24 24 DG H1' H 1 5.841 0.005 . 1 . . . . 24 G H1' . 17129 1 392 . 1 1 24 24 DG H2' H 1 2.535 0.005 . 1 . . . . 24 G H2' . 17129 1 393 . 1 1 24 24 DG H2'' H 1 2.425 0.005 . 1 . . . . 24 G H2'' . 17129 1 394 . 1 1 24 24 DG H3' H 1 4.919 0.005 . 1 . . . . 24 G H3' . 17129 1 395 . 1 1 24 24 DG H4' H 1 4.231 0.005 . 1 . . . . 24 G H4' . 17129 1 396 . 1 1 24 24 DG H5' H 1 3.971 0.005 . 2 . . . . 24 G H5' . 17129 1 397 . 1 1 24 24 DG H5'' H 1 3.888 0.005 . 2 . . . . 24 G H5'' . 17129 1 398 . 1 1 24 24 DG H8 H 1 7.805 0.005 . 1 . . . . 24 G H8 . 17129 1 399 . 1 1 24 24 DG C1' C 13 84.9 0.2 . 1 . . . . 24 G C1' . 17129 1 400 . 1 1 24 24 DG C2' C 13 40.3 0.2 . 1 . . . . 24 G C2' . 17129 1 401 . 1 1 24 24 DG C3' C 13 79.3 0.2 . 5 . . . . 24 G C3' . 17129 1 402 . 1 1 24 24 DG C4' C 13 86.6 0.2 . 5 . . . . 24 G C4' . 17129 1 403 . 1 1 24 24 DG C5' C 13 68.1 0.2 . 5 . . . . 24 G C5' . 17129 1 404 . 1 1 24 24 DG P P 31 -4.15 0.05 . 1 . . . . 24 G P . 17129 1 405 . 1 1 25 25 DG H1' H 1 6.118 0.005 . 1 . . . . 25 G H1' . 17129 1 406 . 1 1 25 25 DG H2' H 1 2.831 0.005 . 2 . . . . 25 G H2' . 17129 1 407 . 1 1 25 25 DG H2'' H 1 2.638 0.005 . 2 . . . . 25 G H2'' . 17129 1 408 . 1 1 25 25 DG H3' H 1 5.012 0.005 . 1 . . . . 25 G H3' . 17129 1 409 . 1 1 25 25 DG H4' H 1 4.350 0.005 . 1 . . . . 25 G H4' . 17129 1 410 . 1 1 25 25 DG H5' H 1 4.125 0.005 . 1 . . . . 25 G H5' . 17129 1 411 . 1 1 25 25 DG H5'' H 1 4.125 0.005 . 1 . . . . 25 G H5'' . 17129 1 412 . 1 1 25 25 DG H8 H 1 7.933 0.005 . 1 . . . . 25 G H8 . 17129 1 413 . 1 1 25 25 DG C1' C 13 86.2 0.2 . 1 . . . . 25 G C1' . 17129 1 414 . 1 1 25 25 DG C2' C 13 40.6 0.2 . 1 . . . . 25 G C2' . 17129 1 415 . 1 1 25 25 DG C3' C 13 78.1 0.2 . 5 . . . . 25 G C3' . 17129 1 416 . 1 1 25 25 DG C4' C 13 87.3 0.2 . 1 . . . . 25 G C4' . 17129 1 417 . 1 1 25 25 DG C5' C 13 67.7 0.2 . 1 . . . . 25 G C5' . 17129 1 418 . 1 1 25 25 DG P P 31 -3.89 0.05 . 1 . . . . 25 G P . 17129 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 11 17129 1 1 60 17129 1 1 77 17129 1 1 401 17129 1 2 12 17129 1 2 61 17129 1 2 199 17129 1 3 13 17129 1 3 220 17129 1 3 403 17129 1 4 29 17129 1 4 164 17129 1 4 370 17129 1 5 46 17129 1 5 272 17129 1 5 289 17129 1 6 66 17129 1 6 84 17129 1 7 94 17129 1 7 306 17129 1 7 353 17129 1 7 369 17129 1 7 385 17129 1 8 110 17129 1 8 127 17129 1 8 324 17129 1 9 111 17129 1 9 256 17129 1 10 180 17129 1 10 402 17129 1 11 183 17129 1 11 356 17129 1 12 218 17129 1 12 238 17129 1 12 338 17129 1 13 271 17129 1 13 288 17129 1 13 415 17129 1 14 307 17129 1 14 386 17129 1 stop_ save_