data_34654 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34654 _Entry.Title ; Pre-catalytic complex of 10-23 DNAzyme with RNA target ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-08-07 _Entry.Accession_date 2021-08-07 _Entry.Last_release_date 2021-08-31 _Entry.Original_release_date 2021-08-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Etzkorn M. . . . 34654 2 J. Borggrafe J. . . . 34654 3 A. Viegas A. . . . 34654 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '10-23 DNAzyme' . 34654 'DNA-RNA HYBRID' . 34654 'RNA-cleaving DNAzyme' . 34654 'pre-catalytic complex' . 34654 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34654 spectral_peak_list 1 34654 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 118 34654 '15N chemical shifts' 6 34654 '1H chemical shifts' 423 34654 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-01-20 2021-08-07 update BMRB 'update entry citation' 34654 1 . . 2021-12-10 2021-08-07 original author 'original release' 34654 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7PDU 'BMRB Entry Tracking System' 34654 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34654 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34949858 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Time-resolved structural analysis of an RNA-cleaving DNA catalyst ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full Nature _Citation.Journal_volume 601 _Citation.Journal_issue 7891 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1476-4687 _Citation.Journal_CSD 0353 _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 144 _Citation.Page_last 149 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jan Borggrafe J. . . . 34654 1 2 Julian Victor J. . . . 34654 1 3 Hannah Rosenbach H. . . . 34654 1 4 Aldino Viegas A. . . . 34654 1 5 Christoph Gertzen . . . . 34654 1 6 Christine Wuebben C. . . . 34654 1 7 Helena Kovacs H. . . . 34654 1 8 Mohanraj Gopalswamy M. . . . 34654 1 9 Detlev Riesner D. . . . 34654 1 10 Gerhard Steger G. . . . 34654 1 11 Olav Schiemann O. . . . 34654 1 12 Holger Gohlke H. . . . 34654 1 13 Ingrid Span I. . . . 34654 1 14 Manuel Etzkorn M. . . . 34654 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34654 _Assembly.ID 1 _Assembly.Name '10-23 DNAzyme (33-MER), RNA target (19-MER)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 unit_1 1 $entity_1 A A yes . . . . . . 34654 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34654 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34654 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TTGGGGTAAGGCTCGCTACA ACGAGGTGCATGT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10266.592 _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 . DT . 34654 1 2 . DT . 34654 1 3 . DG . 34654 1 4 . DG . 34654 1 5 . DG . 34654 1 6 . DG . 34654 1 7 . DT . 34654 1 8 . DA . 34654 1 9 . DA . 34654 1 10 . DG . 34654 1 11 . DG . 34654 1 12 . DC . 34654 1 13 . DT . 34654 1 14 . DC . 34654 1 15 . DG . 34654 1 16 . DC . 34654 1 17 . DT . 34654 1 18 . DA . 34654 1 19 . DC . 34654 1 20 . DA . 34654 1 21 . DA . 34654 1 22 . DC . 34654 1 23 . DG . 34654 1 24 . DA . 34654 1 25 . DG . 34654 1 26 . DG . 34654 1 27 . DT . 34654 1 28 . DG . 34654 1 29 . DC . 34654 1 30 . DA . 34654 1 31 . DT . 34654 1 32 . DG . 34654 1 33 . DT . 34654 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 . DT 1 1 34654 1 . DT 2 2 34654 1 . DG 3 3 34654 1 . DG 4 4 34654 1 . DG 5 5 34654 1 . DG 6 6 34654 1 . DT 7 7 34654 1 . DA 8 8 34654 1 . DA 9 9 34654 1 . DG 10 10 34654 1 . DG 11 11 34654 1 . DC 12 12 34654 1 . DT 13 13 34654 1 . DC 14 14 34654 1 . DG 15 15 34654 1 . DC 16 16 34654 1 . DT 17 17 34654 1 . DA 18 18 34654 1 . DC 19 19 34654 1 . DA 20 20 34654 1 . DA 21 21 34654 1 . DC 22 22 34654 1 . DG 23 23 34654 1 . DA 24 24 34654 1 . DG 25 25 34654 1 . DG 26 26 34654 1 . DT 27 27 34654 1 . DG 28 28 34654 1 . DC 29 29 34654 1 . DA 30 30 34654 1 . DT 31 31 34654 1 . DG 32 32 34654 1 . DT 33 33 34654 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34654 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ACAUGCACCGUUACCCCAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5980.640 _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 34 A . 34654 2 2 35 C . 34654 2 3 36 A . 34654 2 4 37 U . 34654 2 5 38 G . 34654 2 6 39 C . 34654 2 7 40 A . 34654 2 8 41 C . 34654 2 9 42 C . 34654 2 10 43 G . 34654 2 11 44 U . 34654 2 12 45 U . 34654 2 13 46 A . 34654 2 14 47 C . 34654 2 15 48 C . 34654 2 16 49 C . 34654 2 17 50 C . 34654 2 18 51 A . 34654 2 19 52 A . 34654 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . A 1 1 34654 2 . C 2 2 34654 2 . A 3 3 34654 2 . U 4 4 34654 2 . G 5 5 34654 2 . C 6 6 34654 2 . A 7 7 34654 2 . C 8 8 34654 2 . C 9 9 34654 2 . G 10 10 34654 2 . U 11 11 34654 2 . U 12 12 34654 2 . A 13 13 34654 2 . C 14 14 34654 2 . C 15 15 34654 2 . C 16 16 34654 2 . C 17 17 34654 2 . A 18 18 34654 2 . A 19 19 34654 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34654 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34654 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34654 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 34654 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34654 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34654 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 500 uM 110-23 DNAzyme (33-MER), 500 uM RNA target (19-MER), 50 mM n.a. Tris-d11, 100 mM n.a. NaCl, 1 mM n.a. MgCl2, 90% H2O/10% D2O ; _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 '110-23 DNAzyme (33-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . . 500 . . uM . . . . 34654 1 2 'RNA target (19-MER)' 'natural abundance' 1 $assembly 2 $entity_2 . . 500 . . uM . . . . 34654 1 3 Tris-d11 'natural abundance' . . . . . . 50 . . mM . . . . 34654 1 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 34654 1 5 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 34654 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34654 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 750 uM 110-23 DNAzyme (33-MER), 750 uM RNA target (19-MER), 50 mM n.a. Tris-d11, 100 mM n.a. NaCl, 1 mM n.a. MgCl2, 90% H2O/10% D2O ; _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 '110-23 DNAzyme (33-MER)' 'natural abundance' 1 $assembly 1 $entity_1 . . 750 . . uM . . . . 34654 2 2 'RNA target (19-MER)' 'natural abundance' 1 $assembly 2 $entity_2 . . 750 . . uM . . . . 34654 2 3 Tris-d11 'natural abundance' . . . . . . 50 . . mM . . . . 34654 2 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 34654 2 5 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 34654 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34654 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 500 uM [U-13C; U-15N] 110-23 DNAzyme (33-MER), 500 uM RNA target (19-MER), 50 mM n.a. Tris-d11, 100 mM n.a. NaCl, 1 mM n.a. MgCl2, 90% H2O/10% D2O ; _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 '110-23 DNAzyme (33-MER)' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 500 . . uM . . . . 34654 3 2 'RNA target (19-MER)' 'natural abundance' 1 $assembly 2 $entity_2 . . 500 . . uM . . . . 34654 3 3 Tris-d11 'natural abundance' . . . . . . 50 . . mM . . . . 34654 3 4 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 34654 3 5 MgCl2 'natural abundance' . . . . . . 1 . . mM . . . . 34654 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 34654 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 133 . mM 34654 1 pH 7.5 . pH 34654 1 pressure 1 . atm 34654 1 temperature 310.12 . K 34654 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34654 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34654 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34654 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34654 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34654 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34654 2 'peak picking' . 34654 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34654 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34654 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34654 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34654 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.49 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34654 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34654 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34654 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34654 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34654 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34654 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 900 . . . 34654 1 2 NMR_spectrometer_2 Bruker 'AVANCE III HD' . 750 . . . 34654 1 3 NMR_spectrometer_3 Bruker 'AVANCE III HD' . 600 . . . 34654 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 34654 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34654 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34654 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34654 1 4 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34654 1 5 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34654 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34654 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34654 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34654 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Reference was acquired with same conditions but in absence of sample, to avoid RNA degradation' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . Hz 13.11 external direct 1.0 . . . . . 34654 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 34654 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Reference was acquired with same conditions but in absence of sample, to avoid RNA degradation' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . Hz -497.24 external indirect 0.251449530 . . . . . 34654 2 H 1 DSS 'methyl protons' . . . . Hz 22.18 external direct 1.0 . . . . . 34654 2 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34654 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34654 1 2 '2D 1H-1H TOCSY' . . . 34654 1 3 '2D 1H-13C HSQC aliphatic' . . . 34654 1 4 '2D 1H-13C HSQC-TOCSY' . . . 34654 1 5 '3D 1H-13C NOESY aliphatic' . . . 34654 1 6 '2D 1H-1H NOESY' . . . 34654 1 7 '2D 1H-1H TOCSY' . . . 34654 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 DT H1' H 1 6.122 0.020 . 1 . . . . A 1 DT H1' . 34654 1 2 . 1 . 1 1 1 DT H2' H 1 2.303 0.020 . 2 . . . . A 1 DT H2' . 34654 1 3 . 1 . 1 1 1 DT H2'' H 1 2.582 0.020 . 2 . . . . A 1 DT H2'' . 34654 1 4 . 1 . 1 1 1 DT H3' H 1 4.778 0.020 . 1 . . . . A 1 DT H3' . 34654 1 5 . 1 . 1 1 1 DT H4' H 1 4.177 0.020 . 1 . . . . A 1 DT H4' . 34654 1 6 . 1 . 1 1 1 DT H5' H 1 3.791 0.020 . 2 . . . . A 1 DT H5' . 34654 1 7 . 1 . 1 1 1 DT H5'' H 1 3.838 0.020 . 2 . . . . A 1 DT H5'' . 34654 1 8 . 1 . 1 1 1 DT H6 H 1 7.613 0.020 . 1 . . . . A 1 DT H6 . 34654 1 9 . 1 . 1 1 1 DT H71 H 1 1.741 0.020 . 1 . . . . A 1 DT H71 . 34654 1 10 . 1 . 1 1 1 DT H72 H 1 1.741 0.020 . 1 . . . . A 1 DT H72 . 34654 1 11 . 1 . 1 1 1 DT H73 H 1 1.741 0.020 . 1 . . . . A 1 DT H73 . 34654 1 12 . 1 . 1 1 1 DT C1' C 13 88.547 0.3 . 1 . . . . A 1 DT C1' . 34654 1 13 . 1 . 1 1 1 DT C2' C 13 40.301 0.3 . 1 . . . . A 1 DT C2' . 34654 1 14 . 1 . 1 1 1 DT C3' C 13 77.766 0.3 . 1 . . . . A 1 DT C3' . 34654 1 15 . 1 . 1 1 1 DT C4' C 13 88.496 0.3 . 1 . . . . A 1 DT C4' . 34654 1 16 . 1 . 1 1 1 DT C5' C 13 63.774 0.3 . 1 . . . . A 1 DT C5' . 34654 1 17 . 1 . 1 1 1 DT C7 C 13 14.217 0.3 . 1 . . . . A 1 DT C7 . 34654 1 18 . 1 . 1 2 2 DT H1' H 1 6.193 0.020 . 1 . . . . A 2 DT H1' . 34654 1 19 . 1 . 1 2 2 DT H2' H 1 2.434 0.020 . 2 . . . . A 2 DT H2' . 34654 1 20 . 1 . 1 2 2 DT H2'' H 1 2.649 0.020 . 2 . . . . A 2 DT H2'' . 34654 1 21 . 1 . 1 2 2 DT H3' H 1 4.941 0.020 . 1 . . . . A 2 DT H3' . 34654 1 22 . 1 . 1 2 2 DT H6 H 1 7.667 0.020 . 1 . . . . A 2 DT H6 . 34654 1 23 . 1 . 1 2 2 DT H71 H 1 1.863 0.020 . 1 . . . . A 2 DT H71 . 34654 1 24 . 1 . 1 2 2 DT H72 H 1 1.863 0.020 . 1 . . . . A 2 DT H72 . 34654 1 25 . 1 . 1 2 2 DT H73 H 1 1.863 0.020 . 1 . . . . A 2 DT H73 . 34654 1 26 . 1 . 1 2 2 DT C1' C 13 86.763 0.3 . 1 . . . . A 2 DT C1' . 34654 1 27 . 1 . 1 2 2 DT C2' C 13 39.942 0.3 . 1 . . . . A 2 DT C2' . 34654 1 28 . 1 . 1 2 2 DT C3' C 13 78.654 0.3 . 1 . . . . A 2 DT C3' . 34654 1 29 . 1 . 1 2 2 DT C7 C 13 14.344 0.3 . 1 . . . . A 2 DT C7 . 34654 1 30 . 1 . 1 3 3 DG H1' H 1 5.967 0.020 . 1 . . . . A 3 DG H1' . 34654 1 31 . 1 . 1 3 3 DG H2' H 1 2.725 0.020 . 1 . . . . A 3 DG H2' . 34654 1 32 . 1 . 1 3 3 DG H2'' H 1 2.725 0.020 . 1 . . . . A 3 DG H2'' . 34654 1 33 . 1 . 1 3 3 DG H3' H 1 4.875 0.020 . 1 . . . . A 3 DG H3' . 34654 1 34 . 1 . 1 3 3 DG H4' H 1 4.390 0.020 . 1 . . . . A 3 DG H4' . 34654 1 35 . 1 . 1 3 3 DG H5' H 1 4.232 0.020 . 1 . . . . A 3 DG H5' . 34654 1 36 . 1 . 1 3 3 DG H5'' H 1 4.232 0.020 . 1 . . . . A 3 DG H5'' . 34654 1 37 . 1 . 1 3 3 DG H8 H 1 7.832 0.020 . 1 . . . . A 3 DG H8 . 34654 1 38 . 1 . 1 3 3 DG C1' C 13 84.944 0.3 . 1 . . . . A 3 DG C1' . 34654 1 39 . 1 . 1 3 3 DG C2' C 13 41.594 0.3 . 1 . . . . A 3 DG C2' . 34654 1 40 . 1 . 1 3 3 DG C3' C 13 76.817 0.3 . 1 . . . . A 3 DG C3' . 34654 1 41 . 1 . 1 3 3 DG C4' C 13 86.364 0.3 . 1 . . . . A 3 DG C4' . 34654 1 42 . 1 . 1 4 4 DG H1' H 1 5.964 0.020 . 1 . . . . A 4 DG H1' . 34654 1 43 . 1 . 1 4 4 DG H2' H 1 2.678 0.020 . 1 . . . . A 4 DG H2' . 34654 1 44 . 1 . 1 4 4 DG H2'' H 1 2.678 0.020 . 1 . . . . A 4 DG H2'' . 34654 1 45 . 1 . 1 4 4 DG H3' H 1 4.752 0.020 . 1 . . . . A 4 DG H3' . 34654 1 46 . 1 . 1 4 4 DG H4' H 1 4.337 0.020 . 1 . . . . A 4 DG H4' . 34654 1 47 . 1 . 1 4 4 DG H8 H 1 7.439 0.020 . 1 . . . . A 4 DG H8 . 34654 1 48 . 1 . 1 4 4 DG C1' C 13 85.532 0.3 . 1 . . . . A 4 DG C1' . 34654 1 49 . 1 . 1 4 4 DG C2' C 13 42.011 0.3 . 1 . . . . A 4 DG C2' . 34654 1 50 . 1 . 1 4 4 DG C3' C 13 78.577 0.3 . 1 . . . . A 4 DG C3' . 34654 1 51 . 1 . 1 4 4 DG C4' C 13 85.806 0.3 . 1 . . . . A 4 DG C4' . 34654 1 52 . 1 . 1 5 5 DG H1' H 1 5.966 0.020 . 1 . . . . A 5 DG H1' . 34654 1 53 . 1 . 1 5 5 DG H2' H 1 2.691 0.020 . 1 . . . . A 5 DG H2' . 34654 1 54 . 1 . 1 5 5 DG H2'' H 1 2.691 0.020 . 1 . . . . A 5 DG H2'' . 34654 1 55 . 1 . 1 5 5 DG H3' H 1 4.667 0.020 . 1 . . . . A 5 DG H3' . 34654 1 56 . 1 . 1 5 5 DG H4' H 1 4.326 0.020 . 1 . . . . A 5 DG H4' . 34654 1 57 . 1 . 1 5 5 DG H8 H 1 7.267 0.020 . 1 . . . . A 5 DG H8 . 34654 1 58 . 1 . 1 5 5 DG C1' C 13 85.960 0.3 . 1 . . . . A 5 DG C1' . 34654 1 59 . 1 . 1 5 5 DG C2' C 13 42.018 0.3 . 1 . . . . A 5 DG C2' . 34654 1 60 . 1 . 1 6 6 DG H1' H 1 6.035 0.020 . 1 . . . . A 6 DG H1' . 34654 1 61 . 1 . 1 6 6 DG H2' H 1 2.581 0.020 . 2 . . . . A 6 DG H2' . 34654 1 62 . 1 . 1 6 6 DG H2'' H 1 2.737 0.020 . 2 . . . . A 6 DG H2'' . 34654 1 63 . 1 . 1 6 6 DG H3' H 1 4.734 0.020 . 1 . . . . A 6 DG H3' . 34654 1 64 . 1 . 1 6 6 DG H4' H 1 4.379 0.020 . 1 . . . . A 6 DG H4' . 34654 1 65 . 1 . 1 6 6 DG H8 H 1 7.416 0.020 . 1 . . . . A 6 DG H8 . 34654 1 66 . 1 . 1 6 6 DG C1' C 13 86.519 0.3 . 1 . . . . A 6 DG C1' . 34654 1 67 . 1 . 1 6 6 DG C2' C 13 41.767 0.3 . 1 . . . . A 6 DG C2' . 34654 1 68 . 1 . 1 6 6 DG C3' C 13 75.934 0.3 . 1 . . . . A 6 DG C3' . 34654 1 69 . 1 . 1 7 7 DT H1' H 1 6.083 0.020 . 1 . . . . A 7 DT H1' . 34654 1 70 . 1 . 1 7 7 DT H2' H 1 2.415 0.020 . 2 . . . . A 7 DT H2' . 34654 1 71 . 1 . 1 7 7 DT H2'' H 1 2.662 0.020 . 2 . . . . A 7 DT H2'' . 34654 1 72 . 1 . 1 7 7 DT H3' H 1 4.905 0.020 . 1 . . . . A 7 DT H3' . 34654 1 73 . 1 . 1 7 7 DT H4' H 1 4.325 0.020 . 1 . . . . A 7 DT H4' . 34654 1 74 . 1 . 1 7 7 DT H5' H 1 4.235 0.020 . 2 . . . . A 7 DT H5' . 34654 1 75 . 1 . 1 7 7 DT H5'' H 1 4.188 0.020 . 2 . . . . A 7 DT H5'' . 34654 1 76 . 1 . 1 7 7 DT H6 H 1 7.461 0.020 . 1 . . . . A 7 DT H6 . 34654 1 77 . 1 . 1 7 7 DT H71 H 1 1.264 0.020 . 1 . . . . A 7 DT H71 . 34654 1 78 . 1 . 1 7 7 DT H72 H 1 1.264 0.020 . 1 . . . . A 7 DT H72 . 34654 1 79 . 1 . 1 7 7 DT H73 H 1 1.264 0.020 . 1 . . . . A 7 DT H73 . 34654 1 80 . 1 . 1 7 7 DT C1' C 13 86.454 0.3 . 1 . . . . A 7 DT C1' . 34654 1 81 . 1 . 1 7 7 DT C2' C 13 40.765 0.3 . 1 . . . . A 7 DT C2' . 34654 1 82 . 1 . 1 7 7 DT C3' C 13 77.281 0.3 . 1 . . . . A 7 DT C3' . 34654 1 83 . 1 . 1 7 7 DT C7 C 13 13.890 0.3 . 1 . . . . A 7 DT C7 . 34654 1 84 . 1 . 1 8 8 DA H1' H 1 5.975 0.020 . 1 . . . . A 8 DA H1' . 34654 1 85 . 1 . 1 8 8 DA H2 H 1 6.880 0.020 . 1 . . . . A 8 DA H2 . 34654 1 86 . 1 . 1 8 8 DA H2' H 1 2.568 0.020 . 2 . . . . A 8 DA H2' . 34654 1 87 . 1 . 1 8 8 DA H2'' H 1 2.676 0.020 . 2 . . . . A 8 DA H2'' . 34654 1 88 . 1 . 1 8 8 DA H3' H 1 4.907 0.020 . 1 . . . . A 8 DA H3' . 34654 1 89 . 1 . 1 8 8 DA H4' H 1 4.379 0.020 . 1 . . . . A 8 DA H4' . 34654 1 90 . 1 . 1 8 8 DA H5' H 1 4.197 0.020 . 2 . . . . A 8 DA H5' . 34654 1 91 . 1 . 1 8 8 DA H5'' H 1 4.238 0.020 . 2 . . . . A 8 DA H5'' . 34654 1 92 . 1 . 1 8 8 DA H8 H 1 7.715 0.020 . 1 . . . . A 8 DA H8 . 34654 1 93 . 1 . 1 8 8 DA C1' C 13 85.505 0.3 . 1 . . . . A 8 DA C1' . 34654 1 94 . 1 . 1 8 8 DA C2' C 13 40.481 0.3 . 1 . . . . A 8 DA C2' . 34654 1 95 . 1 . 1 8 8 DA C3' C 13 78.661 0.3 . 1 . . . . A 8 DA C3' . 34654 1 96 . 1 . 1 9 9 DA H1' H 1 5.425 0.020 . 1 . . . . A 9 DA H1' . 34654 1 97 . 1 . 1 9 9 DA H2 H 1 7.556 0.020 . 1 . . . . A 9 DA H2 . 34654 1 98 . 1 . 1 9 9 DA H2' H 1 2.651 0.020 . 2 . . . . A 9 DA H2' . 34654 1 99 . 1 . 1 9 9 DA H2'' H 1 2.728 0.020 . 2 . . . . A 9 DA H2'' . 34654 1 100 . 1 . 1 9 9 DA H3' H 1 4.831 0.020 . 1 . . . . A 9 DA H3' . 34654 1 101 . 1 . 1 9 9 DA H8 H 1 7.411 0.020 . 1 . . . . A 9 DA H8 . 34654 1 102 . 1 . 1 9 9 DA C1' C 13 84.126 0.3 . 1 . . . . A 9 DA C1' . 34654 1 103 . 1 . 1 9 9 DA C2' C 13 41.504 0.3 . 1 . . . . A 9 DA C2' . 34654 1 104 . 1 . 1 9 9 DA C3' C 13 77.965 0.3 . 1 . . . . A 9 DA C3' . 34654 1 105 . 1 . 1 10 10 DG H1' H 1 5.957 0.020 . 1 . . . . A 10 DG H1' . 34654 1 106 . 1 . 1 10 10 DG H2' H 1 2.429 0.020 . 2 . . . . A 10 DG H2' . 34654 1 107 . 1 . 1 10 10 DG H2'' H 1 2.668 0.020 . 2 . . . . A 10 DG H2'' . 34654 1 108 . 1 . 1 10 10 DG H3' H 1 4.948 0.020 . 1 . . . . A 10 DG H3' . 34654 1 109 . 1 . 1 10 10 DG H8 H 1 8.016 0.020 . 1 . . . . A 10 DG H8 . 34654 1 110 . 1 . 1 10 10 DG C1' C 13 85.407 0.3 . 1 . . . . A 10 DG C1' . 34654 1 111 . 1 . 1 10 10 DG C2' C 13 42.015 0.3 . 1 . . . . A 10 DG C2' . 34654 1 112 . 1 . 1 10 10 DG C3' C 13 78.359 0.3 . 1 . . . . A 10 DG C3' . 34654 1 113 . 1 . 1 11 11 DG H1' H 1 5.876 0.020 . 1 . . . . A 11 DG H1' . 34654 1 114 . 1 . 1 11 11 DG H2' H 1 2.306 0.020 . 2 . . . . A 11 DG H2' . 34654 1 115 . 1 . 1 11 11 DG H2'' H 1 2.422 0.020 . 2 . . . . A 11 DG H2'' . 34654 1 116 . 1 . 1 11 11 DG H3' H 1 4.899 0.020 . 1 . . . . A 11 DG H3' . 34654 1 117 . 1 . 1 11 11 DG H4' H 1 4.297 0.020 . 1 . . . . A 11 DG H4' . 34654 1 118 . 1 . 1 11 11 DG H5' H 1 4.036 0.020 . 2 . . . . A 11 DG H5' . 34654 1 119 . 1 . 1 11 11 DG H5'' H 1 4.120 0.020 . 2 . . . . A 11 DG H5'' . 34654 1 120 . 1 . 1 11 11 DG H8 H 1 7.895 0.020 . 1 . . . . A 11 DG H8 . 34654 1 121 . 1 . 1 11 11 DG C1' C 13 84.758 0.3 . 1 . . . . A 11 DG C1' . 34654 1 122 . 1 . 1 11 11 DG C2' C 13 40.285 0.3 . 1 . . . . A 11 DG C2' . 34654 1 123 . 1 . 1 11 11 DG C3' C 13 78.217 0.3 . 1 . . . . A 11 DG C3' . 34654 1 124 . 1 . 1 12 12 DC H1' H 1 6.121 0.020 . 1 . . . . A 12 DC H1' . 34654 1 125 . 1 . 1 12 12 DC H2' H 1 2.098 0.020 . 2 . . . . A 12 DC H2' . 34654 1 126 . 1 . 1 12 12 DC H2'' H 1 2.541 0.020 . 2 . . . . A 12 DC H2'' . 34654 1 127 . 1 . 1 12 12 DC H3' H 1 4.812 0.020 . 1 . . . . A 12 DC H3' . 34654 1 128 . 1 . 1 12 12 DC H4' H 1 4.350 0.020 . 1 . . . . A 12 DC H4' . 34654 1 129 . 1 . 1 12 12 DC H5 H 1 5.705 0.020 . 1 . . . . A 12 DC H5 . 34654 1 130 . 1 . 1 12 12 DC H5' H 1 4.034 0.020 . 2 . . . . A 12 DC H5' . 34654 1 131 . 1 . 1 12 12 DC H5'' H 1 4.085 0.020 . 2 . . . . A 12 DC H5'' . 34654 1 132 . 1 . 1 12 12 DC H6 H 1 7.673 0.020 . 1 . . . . A 12 DC H6 . 34654 1 133 . 1 . 1 12 12 DC C1' C 13 87.812 0.3 . 1 . . . . A 12 DC C1' . 34654 1 134 . 1 . 1 12 12 DC C2' C 13 41.137 0.3 . 1 . . . . A 12 DC C2' . 34654 1 135 . 1 . 1 12 12 DC C3' C 13 79.092 0.3 . 1 . . . . A 12 DC C3' . 34654 1 136 . 1 . 1 13 13 DT H1' H 1 6.189 0.020 . 1 . . . . A 13 DT H1' . 34654 1 137 . 1 . 1 13 13 DT H2' H 1 2.200 0.020 . 2 . . . . A 13 DT H2' . 34654 1 138 . 1 . 1 13 13 DT H2'' H 1 2.488 0.020 . 2 . . . . A 13 DT H2'' . 34654 1 139 . 1 . 1 13 13 DT H3' H 1 4.854 0.020 . 1 . . . . A 13 DT H3' . 34654 1 140 . 1 . 1 13 13 DT H4' H 1 4.307 0.020 . 1 . . . . A 13 DT H4' . 34654 1 141 . 1 . 1 13 13 DT H5' H 1 4.040 0.020 . 2 . . . . A 13 DT H5' . 34654 1 142 . 1 . 1 13 13 DT H5'' H 1 4.107 0.020 . 2 . . . . A 13 DT H5'' . 34654 1 143 . 1 . 1 13 13 DT H6 H 1 7.661 0.020 . 1 . . . . A 13 DT H6 . 34654 1 144 . 1 . 1 13 13 DT H71 H 1 1.868 0.020 . 1 . . . . A 13 DT H71 . 34654 1 145 . 1 . 1 13 13 DT H72 H 1 1.868 0.020 . 1 . . . . A 13 DT H72 . 34654 1 146 . 1 . 1 13 13 DT H73 H 1 1.868 0.020 . 1 . . . . A 13 DT H73 . 34654 1 147 . 1 . 1 13 13 DT C1' C 13 87.163 0.3 . 1 . . . . A 13 DT C1' . 34654 1 148 . 1 . 1 13 13 DT C2' C 13 39.817 0.3 . 1 . . . . A 13 DT C2' . 34654 1 149 . 1 . 1 13 13 DT C3' C 13 79.580 0.3 . 1 . . . . A 13 DT C3' . 34654 1 150 . 1 . 1 13 13 DT C7 C 13 14.335 0.3 . 1 . . . . A 13 DT C7 . 34654 1 151 . 1 . 1 14 14 DC H1' H 1 5.748 0.020 . 1 . . . . A 14 DC H1' . 34654 1 152 . 1 . 1 14 14 DC H2' H 1 1.920 0.020 . 2 . . . . A 14 DC H2' . 34654 1 153 . 1 . 1 14 14 DC H2'' H 1 2.334 0.020 . 2 . . . . A 14 DC H2'' . 34654 1 154 . 1 . 1 14 14 DC H3' H 1 4.823 0.020 . 1 . . . . A 14 DC H3' . 34654 1 155 . 1 . 1 14 14 DC H5 H 1 5.758 0.020 . 1 . . . . A 14 DC H5 . 34654 1 156 . 1 . 1 14 14 DC H5' H 1 4.074 0.020 . 1 . . . . A 14 DC H5' . 34654 1 157 . 1 . 1 14 14 DC H5'' H 1 4.074 0.020 . 1 . . . . A 14 DC H5'' . 34654 1 158 . 1 . 1 14 14 DC H6 H 1 7.524 0.020 . 1 . . . . A 14 DC H6 . 34654 1 159 . 1 . 1 14 14 DC C1' C 13 87.290 0.3 . 1 . . . . A 14 DC C1' . 34654 1 160 . 1 . 1 14 14 DC C2' C 13 39.663 0.3 . 1 . . . . A 14 DC C2' . 34654 1 161 . 1 . 1 14 14 DC C3' C 13 77.967 0.3 . 1 . . . . A 14 DC C3' . 34654 1 162 . 1 . 1 15 15 DG H1' H 1 6.150 0.020 . 1 . . . . A 15 DG H1' . 34654 1 163 . 1 . 1 15 15 DG H2' H 1 2.695 0.020 . 2 . . . . A 15 DG H2' . 34654 1 164 . 1 . 1 15 15 DG H2'' H 1 2.593 0.020 . 2 . . . . A 15 DG H2'' . 34654 1 165 . 1 . 1 15 15 DG H3' H 1 4.935 0.020 . 1 . . . . A 15 DG H3' . 34654 1 166 . 1 . 1 15 15 DG H4' H 1 4.394 0.020 . 1 . . . . A 15 DG H4' . 34654 1 167 . 1 . 1 15 15 DG H8 H 1 7.959 0.020 . 1 . . . . A 15 DG H8 . 34654 1 168 . 1 . 1 15 15 DG C1' C 13 84.966 0.3 . 1 . . . . A 15 DG C1' . 34654 1 169 . 1 . 1 15 15 DG C2' C 13 40.521 0.3 . 1 . . . . A 15 DG C2' . 34654 1 170 . 1 . 1 15 15 DG C3' C 13 78.645 0.3 . 1 . . . . A 15 DG C3' . 34654 1 171 . 1 . 1 15 15 DG C4' C 13 87.815 0.3 . 1 . . . . A 15 DG C4' . 34654 1 172 . 1 . 1 16 16 DC H1' H 1 6.242 0.020 . 1 . . . . A 16 DC H1' . 34654 1 173 . 1 . 1 16 16 DC H2' H 1 2.250 0.020 . 2 . . . . A 16 DC H2' . 34654 1 174 . 1 . 1 16 16 DC H2'' H 1 2.547 0.020 . 2 . . . . A 16 DC H2'' . 34654 1 175 . 1 . 1 16 16 DC H3' H 1 4.872 0.020 . 1 . . . . A 16 DC H3' . 34654 1 176 . 1 . 1 16 16 DC H4' H 1 4.249 0.020 . 1 . . . . A 16 DC H4' . 34654 1 177 . 1 . 1 16 16 DC H5 H 1 5.968 0.020 . 1 . . . . A 16 DC H5 . 34654 1 178 . 1 . 1 16 16 DC H5' H 1 4.098 0.020 . 2 . . . . A 16 DC H5' . 34654 1 179 . 1 . 1 16 16 DC H5'' H 1 4.039 0.020 . 2 . . . . A 16 DC H5'' . 34654 1 180 . 1 . 1 16 16 DC H6 H 1 7.751 0.020 . 1 . . . . A 16 DC H6 . 34654 1 181 . 1 . 1 16 16 DC C1' C 13 88.294 0.3 . 1 . . . . A 16 DC C1' . 34654 1 182 . 1 . 1 16 16 DC C2' C 13 40.985 0.3 . 1 . . . . A 16 DC C2' . 34654 1 183 . 1 . 1 16 16 DC C3' C 13 77.506 0.3 . 1 . . . . A 16 DC C3' . 34654 1 184 . 1 . 1 17 17 DT H1' H 1 6.054 0.020 . 1 . . . . A 17 DT H1' . 34654 1 185 . 1 . 1 17 17 DT H2' H 1 1.903 0.020 . 2 . . . . A 17 DT H2' . 34654 1 186 . 1 . 1 17 17 DT H2'' H 1 2.290 0.020 . 2 . . . . A 17 DT H2'' . 34654 1 187 . 1 . 1 17 17 DT H3' H 1 4.757 0.020 . 1 . . . . A 17 DT H3' . 34654 1 188 . 1 . 1 17 17 DT H4' H 1 4.218 0.020 . 1 . . . . A 17 DT H4' . 34654 1 189 . 1 . 1 17 17 DT H5' H 1 4.019 0.020 . 2 . . . . A 17 DT H5' . 34654 1 190 . 1 . 1 17 17 DT H5'' H 1 4.051 0.020 . 2 . . . . A 17 DT H5'' . 34654 1 191 . 1 . 1 17 17 DT H6 H 1 7.400 0.020 . 1 . . . . A 17 DT H6 . 34654 1 192 . 1 . 1 17 17 DT H71 H 1 1.809 0.020 . 1 . . . . A 17 DT H71 . 34654 1 193 . 1 . 1 17 17 DT H72 H 1 1.809 0.020 . 1 . . . . A 17 DT H72 . 34654 1 194 . 1 . 1 17 17 DT H73 H 1 1.809 0.020 . 1 . . . . A 17 DT H73 . 34654 1 195 . 1 . 1 17 17 DT C1' C 13 87.252 0.3 . 1 . . . . A 17 DT C1' . 34654 1 196 . 1 . 1 17 17 DT C2' C 13 39.684 0.3 . 1 . . . . A 17 DT C2' . 34654 1 197 . 1 . 1 17 17 DT C3' C 13 75.376 0.3 . 1 . . . . A 17 DT C3' . 34654 1 198 . 1 . 1 17 17 DT C4' C 13 86.861 0.3 . 1 . . . . A 17 DT C4' . 34654 1 199 . 1 . 1 17 17 DT C7 C 13 14.433 0.3 . 1 . . . . A 17 DT C7 . 34654 1 200 . 1 . 1 18 18 DA H1' H 1 6.190 0.020 . 1 . . . . A 18 DA H1' . 34654 1 201 . 1 . 1 18 18 DA H2 H 1 8.015 0.020 . 1 . . . . A 18 DA H2 . 34654 1 202 . 1 . 1 18 18 DA H2' H 1 2.590 0.020 . 2 . . . . A 18 DA H2' . 34654 1 203 . 1 . 1 18 18 DA H2'' H 1 2.668 0.020 . 2 . . . . A 18 DA H2'' . 34654 1 204 . 1 . 1 18 18 DA H3' H 1 4.874 0.020 . 1 . . . . A 18 DA H3' . 34654 1 205 . 1 . 1 18 18 DA H4' H 1 4.316 0.020 . 1 . . . . A 18 DA H4' . 34654 1 206 . 1 . 1 18 18 DA H5' H 1 4.039 0.020 . 1 . . . . A 18 DA H5' . 34654 1 207 . 1 . 1 18 18 DA H5'' H 1 4.039 0.020 . 1 . . . . A 18 DA H5'' . 34654 1 208 . 1 . 1 18 18 DA H8 H 1 8.267 0.020 . 1 . . . . A 18 DA H8 . 34654 1 209 . 1 . 1 18 18 DA C1' C 13 85.942 0.3 . 1 . . . . A 18 DA C1' . 34654 1 210 . 1 . 1 18 18 DA C2' C 13 40.296 0.3 . 1 . . . . A 18 DA C2' . 34654 1 211 . 1 . 1 18 18 DA C3' C 13 78.526 0.3 . 1 . . . . A 18 DA C3' . 34654 1 212 . 1 . 1 19 19 DC H1' H 1 5.870 0.020 . 1 . . . . A 19 DC H1' . 34654 1 213 . 1 . 1 19 19 DC H2' H 1 1.586 0.020 . 2 . . . . A 19 DC H2' . 34654 1 214 . 1 . 1 19 19 DC H2'' H 1 2.080 0.020 . 2 . . . . A 19 DC H2'' . 34654 1 215 . 1 . 1 19 19 DC H3' H 1 4.603 0.020 . 1 . . . . A 19 DC H3' . 34654 1 216 . 1 . 1 19 19 DC H4' H 1 4.316 0.020 . 1 . . . . A 19 DC H4' . 34654 1 217 . 1 . 1 19 19 DC H5 H 1 5.614 0.020 . 1 . . . . A 19 DC H5 . 34654 1 218 . 1 . 1 19 19 DC H5' H 1 3.752 0.020 . 2 . . . . A 19 DC H5' . 34654 1 219 . 1 . 1 19 19 DC H5'' H 1 3.827 0.020 . 2 . . . . A 19 DC H5'' . 34654 1 220 . 1 . 1 19 19 DC H6 H 1 7.268 0.020 . 1 . . . . A 19 DC H6 . 34654 1 221 . 1 . 1 19 19 DC C1' C 13 87.341 0.3 . 1 . . . . A 19 DC C1' . 34654 1 222 . 1 . 1 19 19 DC C2' C 13 40.278 0.3 . 1 . . . . A 19 DC C2' . 34654 1 223 . 1 . 1 19 19 DC C3' C 13 77.824 0.3 . 1 . . . . A 19 DC C3' . 34654 1 224 . 1 . 1 19 19 DC C5' C 13 67.449 0.3 . 1 . . . . A 19 DC C5' . 34654 1 225 . 1 . 1 20 20 DA H1' H 1 5.853 0.020 . 1 . . . . A 20 DA H1' . 34654 1 226 . 1 . 1 20 20 DA H2 H 1 7.781 0.020 . 1 . . . . A 20 DA H2 . 34654 1 227 . 1 . 1 20 20 DA H2' H 1 2.547 0.020 . 2 . . . . A 20 DA H2' . 34654 1 228 . 1 . 1 20 20 DA H2'' H 1 2.610 0.020 . 2 . . . . A 20 DA H2'' . 34654 1 229 . 1 . 1 20 20 DA H3' H 1 4.874 0.020 . 1 . . . . A 20 DA H3' . 34654 1 230 . 1 . 1 20 20 DA H4' H 1 4.220 0.020 . 1 . . . . A 20 DA H4' . 34654 1 231 . 1 . 1 20 20 DA H5' H 1 3.872 0.020 . 2 . . . . A 20 DA H5' . 34654 1 232 . 1 . 1 20 20 DA H5'' H 1 3.948 0.020 . 2 . . . . A 20 DA H5'' . 34654 1 233 . 1 . 1 20 20 DA H8 H 1 8.057 0.020 . 1 . . . . A 20 DA H8 . 34654 1 234 . 1 . 1 20 20 DA C1' C 13 85.522 0.3 . 1 . . . . A 20 DA C1' . 34654 1 235 . 1 . 1 20 20 DA C2' C 13 39.238 0.3 . 1 . . . . A 20 DA C2' . 34654 1 236 . 1 . 1 20 20 DA C3' C 13 79.256 0.3 . 1 . . . . A 20 DA C3' . 34654 1 237 . 1 . 1 20 20 DA C4' C 13 87.652 0.3 . 1 . . . . A 20 DA C4' . 34654 1 238 . 1 . 1 21 21 DA H1' H 1 5.989 0.020 . 1 . . . . A 21 DA H1' . 34654 1 239 . 1 . 1 21 21 DA H2' H 1 2.580 0.020 . 1 . . . . A 21 DA H2' . 34654 1 240 . 1 . 1 21 21 DA H2'' H 1 2.580 0.020 . 1 . . . . A 21 DA H2'' . 34654 1 241 . 1 . 1 21 21 DA H3' H 1 4.912 0.020 . 1 . . . . A 21 DA H3' . 34654 1 242 . 1 . 1 21 21 DA H4' H 1 4.335 0.020 . 1 . . . . A 21 DA H4' . 34654 1 243 . 1 . 1 21 21 DA H5' H 1 4.096 0.020 . 1 . . . . A 21 DA H5' . 34654 1 244 . 1 . 1 21 21 DA H5'' H 1 4.096 0.020 . 1 . . . . A 21 DA H5'' . 34654 1 245 . 1 . 1 21 21 DA H8 H 1 8.167 0.020 . 1 . . . . A 21 DA H8 . 34654 1 246 . 1 . 1 21 21 DA C1' C 13 85.222 0.3 . 1 . . . . A 21 DA C1' . 34654 1 247 . 1 . 1 21 21 DA C2' C 13 40.222 0.3 . 1 . . . . A 21 DA C2' . 34654 1 248 . 1 . 1 21 21 DA C3' C 13 78.559 0.3 . 1 . . . . A 21 DA C3' . 34654 1 249 . 1 . 1 22 22 DC H1' H 1 5.538 0.020 . 1 . . . . A 22 DC H1' . 34654 1 250 . 1 . 1 22 22 DC H2' H 1 1.808 0.020 . 2 . . . . A 22 DC H2' . 34654 1 251 . 1 . 1 22 22 DC H2'' H 1 2.200 0.020 . 2 . . . . A 22 DC H2'' . 34654 1 252 . 1 . 1 22 22 DC H3' H 1 4.731 0.020 . 1 . . . . A 22 DC H3' . 34654 1 253 . 1 . 1 22 22 DC H4' H 1 4.334 0.020 . 1 . . . . A 22 DC H4' . 34654 1 254 . 1 . 1 22 22 DC H5 H 1 5.605 0.020 . 1 . . . . A 22 DC H5 . 34654 1 255 . 1 . 1 22 22 DC H5' H 1 4.005 0.020 . 2 . . . . A 22 DC H5' . 34654 1 256 . 1 . 1 22 22 DC H5'' H 1 4.086 0.020 . 2 . . . . A 22 DC H5'' . 34654 1 257 . 1 . 1 22 22 DC H6 H 1 7.341 0.020 . 1 . . . . A 22 DC H6 . 34654 1 258 . 1 . 1 22 22 DC C1' C 13 87.087 0.3 . 1 . . . . A 22 DC C1' . 34654 1 259 . 1 . 1 22 22 DC C2' C 13 39.387 0.3 . 1 . . . . A 22 DC C2' . 34654 1 260 . 1 . 1 22 22 DC C3' C 13 77.430 0.3 . 1 . . . . A 22 DC C3' . 34654 1 261 . 1 . 1 23 23 DG H1' H 1 5.523 0.020 . 1 . . . . A 23 DG H1' . 34654 1 262 . 1 . 1 23 23 DG H2' H 1 2.512 0.020 . 1 . . . . A 23 DG H2' . 34654 1 263 . 1 . 1 23 23 DG H2'' H 1 2.512 0.020 . 1 . . . . A 23 DG H2'' . 34654 1 264 . 1 . 1 23 23 DG H3' H 1 4.928 0.020 . 1 . . . . A 23 DG H3' . 34654 1 265 . 1 . 1 23 23 DG H4' H 1 4.263 0.020 . 1 . . . . A 23 DG H4' . 34654 1 266 . 1 . 1 23 23 DG H5' H 1 3.961 0.020 . 2 . . . . A 23 DG H5' . 34654 1 267 . 1 . 1 23 23 DG H5'' H 1 4.046 0.020 . 2 . . . . A 23 DG H5'' . 34654 1 268 . 1 . 1 23 23 DG H8 H 1 7.769 0.020 . 1 . . . . A 23 DG H8 . 34654 1 269 . 1 . 1 23 23 DG C1' C 13 84.682 0.3 . 1 . . . . A 23 DG C1' . 34654 1 270 . 1 . 1 23 23 DG C2' C 13 39.676 0.3 . 1 . . . . A 23 DG C2' . 34654 1 271 . 1 . 1 23 23 DG C3' C 13 79.100 0.3 . 1 . . . . A 23 DG C3' . 34654 1 272 . 1 . 1 24 24 DA H1' H 1 6.188 0.020 . 1 . . . . A 24 DA H1' . 34654 1 273 . 1 . 1 24 24 DA H2 H 1 7.901 0.020 . 1 . . . . A 24 DA H2 . 34654 1 274 . 1 . 1 24 24 DA H2' H 1 2.706 0.020 . 1 . . . . A 24 DA H2' . 34654 1 275 . 1 . 1 24 24 DA H2'' H 1 2.706 0.020 . 1 . . . . A 24 DA H2'' . 34654 1 276 . 1 . 1 24 24 DA H3' H 1 5.038 0.020 . 1 . . . . A 24 DA H3' . 34654 1 277 . 1 . 1 24 24 DA H4' H 1 4.420 0.020 . 1 . . . . A 24 DA H4' . 34654 1 278 . 1 . 1 24 24 DA H5' H 1 4.119 0.020 . 2 . . . . A 24 DA H5' . 34654 1 279 . 1 . 1 24 24 DA H5'' H 1 4.174 0.020 . 2 . . . . A 24 DA H5'' . 34654 1 280 . 1 . 1 24 24 DA H8 H 1 8.114 0.020 . 1 . . . . A 24 DA H8 . 34654 1 281 . 1 . 1 24 24 DA C1' C 13 85.239 0.3 . 1 . . . . A 24 DA C1' . 34654 1 282 . 1 . 1 24 24 DA C2' C 13 40.329 0.3 . 1 . . . . A 24 DA C2' . 34654 1 283 . 1 . 1 24 24 DA C3' C 13 78.433 0.3 . 1 . . . . A 24 DA C3' . 34654 1 284 . 1 . 1 24 24 DA C4' C 13 87.399 0.3 . 1 . . . . A 24 DA C4' . 34654 1 285 . 1 . 1 25 25 DG H1' H 1 6.002 0.020 . 1 . . . . A 25 DG H1' . 34654 1 286 . 1 . 1 25 25 DG H2' H 1 2.799 0.020 . 2 . . . . A 25 DG H2' . 34654 1 287 . 1 . 1 25 25 DG H2'' H 1 2.735 0.020 . 2 . . . . A 25 DG H2'' . 34654 1 288 . 1 . 1 25 25 DG H3' H 1 4.865 0.020 . 1 . . . . A 25 DG H3' . 34654 1 289 . 1 . 1 25 25 DG H4' H 1 4.392 0.020 . 1 . . . . A 25 DG H4' . 34654 1 290 . 1 . 1 25 25 DG H5' H 1 4.197 0.020 . 2 . . . . A 25 DG H5' . 34654 1 291 . 1 . 1 25 25 DG H5'' H 1 4.246 0.020 . 2 . . . . A 25 DG H5'' . 34654 1 292 . 1 . 1 25 25 DG H8 H 1 7.967 0.020 . 1 . . . . A 25 DG H8 . 34654 1 293 . 1 . 1 25 25 DG C1' C 13 85.103 0.3 . 1 . . . . A 25 DG C1' . 34654 1 294 . 1 . 1 25 25 DG C2' C 13 41.027 0.3 . 1 . . . . A 25 DG C2' . 34654 1 295 . 1 . 1 25 25 DG C3' C 13 77.489 0.3 . 1 . . . . A 25 DG C3' . 34654 1 296 . 1 . 1 25 25 DG C4' C 13 86.683 0.3 . 1 . . . . A 25 DG C4' . 34654 1 297 . 1 . 1 26 26 DG H1' H 1 5.952 0.020 . 1 . . . . A 26 DG H1' . 34654 1 298 . 1 . 1 26 26 DG H2' H 1 2.424 0.020 . 2 . . . . A 26 DG H2' . 34654 1 299 . 1 . 1 26 26 DG H2'' H 1 2.640 0.020 . 2 . . . . A 26 DG H2'' . 34654 1 300 . 1 . 1 26 26 DG H3' H 1 4.579 0.020 . 1 . . . . A 26 DG H3' . 34654 1 301 . 1 . 1 26 26 DG H4' H 1 4.280 0.020 . 1 . . . . A 26 DG H4' . 34654 1 302 . 1 . 1 26 26 DG H5' H 1 4.084 0.020 . 2 . . . . A 26 DG H5' . 34654 1 303 . 1 . 1 26 26 DG H5'' H 1 4.217 0.020 . 2 . . . . A 26 DG H5'' . 34654 1 304 . 1 . 1 26 26 DG H8 H 1 7.123 0.020 . 1 . . . . A 26 DG H8 . 34654 1 305 . 1 . 1 26 26 DG C1' C 13 85.881 0.3 . 1 . . . . A 26 DG C1' . 34654 1 306 . 1 . 1 26 26 DG C2' C 13 41.469 0.3 . 1 . . . . A 26 DG C2' . 34654 1 307 . 1 . 1 26 26 DG C3' C 13 75.027 0.3 . 1 . . . . A 26 DG C3' . 34654 1 308 . 1 . 1 27 27 DT H1' H 1 5.994 0.020 . 1 . . . . A 27 DT H1' . 34654 1 309 . 1 . 1 27 27 DT H2' H 1 2.156 0.020 . 2 . . . . A 27 DT H2' . 34654 1 310 . 1 . 1 27 27 DT H2'' H 1 2.536 0.020 . 2 . . . . A 27 DT H2'' . 34654 1 311 . 1 . 1 27 27 DT H3' H 1 4.839 0.020 . 1 . . . . A 27 DT H3' . 34654 1 312 . 1 . 1 27 27 DT H5' H 1 4.115 0.020 . 1 . . . . A 27 DT H5' . 34654 1 313 . 1 . 1 27 27 DT H5'' H 1 4.115 0.020 . 1 . . . . A 27 DT H5'' . 34654 1 314 . 1 . 1 27 27 DT H6 H 1 7.407 0.020 . 1 . . . . A 27 DT H6 . 34654 1 315 . 1 . 1 27 27 DT H71 H 1 1.157 0.020 . 1 . . . . A 27 DT H71 . 34654 1 316 . 1 . 1 27 27 DT H72 H 1 1.157 0.020 . 1 . . . . A 27 DT H72 . 34654 1 317 . 1 . 1 27 27 DT H73 H 1 1.157 0.020 . 1 . . . . A 27 DT H73 . 34654 1 318 . 1 . 1 27 27 DT C1' C 13 85.082 0.3 . 1 . . . . A 27 DT C1' . 34654 1 319 . 1 . 1 27 27 DT C2' C 13 40.621 0.3 . 1 . . . . A 27 DT C2' . 34654 1 320 . 1 . 1 27 27 DT C3' C 13 77.960 0.3 . 1 . . . . A 27 DT C3' . 34654 1 321 . 1 . 1 27 27 DT C7 C 13 13.646 0.3 . 1 . . . . A 27 DT C7 . 34654 1 322 . 1 . 1 28 28 DG H1 H 1 12.345 0.020 . 1 . . . . A 28 DG H1 . 34654 1 323 . 1 . 1 28 28 DG H1' H 1 5.988 0.020 . 1 . . . . A 28 DG H1' . 34654 1 324 . 1 . 1 28 28 DG H2' H 1 2.550 0.020 . 1 . . . . A 28 DG H2' . 34654 1 325 . 1 . 1 28 28 DG H2'' H 1 2.550 0.020 . 1 . . . . A 28 DG H2'' . 34654 1 326 . 1 . 1 28 28 DG H3' H 1 4.902 0.020 . 1 . . . . A 28 DG H3' . 34654 1 327 . 1 . 1 28 28 DG H4' H 1 4.262 0.020 . 1 . . . . A 28 DG H4' . 34654 1 328 . 1 . 1 28 28 DG H5' H 1 4.083 0.020 . 2 . . . . A 28 DG H5' . 34654 1 329 . 1 . 1 28 28 DG H5'' H 1 4.126 0.020 . 2 . . . . A 28 DG H5'' . 34654 1 330 . 1 . 1 28 28 DG H8 H 1 8.016 0.020 . 1 . . . . A 28 DG H8 . 34654 1 331 . 1 . 1 28 28 DG C1' C 13 85.503 0.3 . 1 . . . . A 28 DG C1' . 34654 1 332 . 1 . 1 28 28 DG C2' C 13 40.057 0.3 . 1 . . . . A 28 DG C2' . 34654 1 333 . 1 . 1 28 28 DG C3' C 13 77.337 0.3 . 1 . . . . A 28 DG C3' . 34654 1 334 . 1 . 1 28 28 DG N1 N 15 147.386 0.3 . 1 . . . . A 28 DG N1 . 34654 1 335 . 1 . 1 29 29 DC H1' H 1 5.929 0.020 . 1 . . . . A 29 DC H1' . 34654 1 336 . 1 . 1 29 29 DC H2' H 1 2.364 0.020 . 2 . . . . A 29 DC H2' . 34654 1 337 . 1 . 1 29 29 DC H2'' H 1 2.586 0.020 . 2 . . . . A 29 DC H2'' . 34654 1 338 . 1 . 1 29 29 DC H3' H 1 4.821 0.020 . 1 . . . . A 29 DC H3' . 34654 1 339 . 1 . 1 29 29 DC H4' H 1 4.272 0.020 . 1 . . . . A 29 DC H4' . 34654 1 340 . 1 . 1 29 29 DC H5 H 1 5.222 0.020 . 1 . . . . A 29 DC H5 . 34654 1 341 . 1 . 1 29 29 DC H5' H 1 4.194 0.020 . 1 . . . . A 29 DC H5' . 34654 1 342 . 1 . 1 29 29 DC H5'' H 1 4.194 0.020 . 1 . . . . A 29 DC H5'' . 34654 1 343 . 1 . 1 29 29 DC H6 H 1 7.419 0.020 . 1 . . . . A 29 DC H6 . 34654 1 344 . 1 . 1 29 29 DC H41 H 1 8.303 0.020 . 1 . . . . A 29 DC H41 . 34654 1 345 . 1 . 1 29 29 DC H42 H 1 6.502 0.020 . 1 . . . . A 29 DC H42 . 34654 1 346 . 1 . 1 29 29 DC C1' C 13 86.871 0.3 . 1 . . . . A 29 DC C1' . 34654 1 347 . 1 . 1 29 29 DC C2' C 13 41.016 0.3 . 1 . . . . A 29 DC C2' . 34654 1 348 . 1 . 1 29 29 DC C3' C 13 76.386 0.3 . 1 . . . . A 29 DC C3' . 34654 1 349 . 1 . 1 29 29 DC N4 N 15 98.150 0.3 . 1 . . . . A 29 DC N4 . 34654 1 350 . 1 . 1 30 30 DA H1' H 1 6.220 0.020 . 1 . . . . A 30 DA H1' . 34654 1 351 . 1 . 1 30 30 DA H2 H 1 7.470 0.020 . 1 . . . . A 30 DA H2 . 34654 1 352 . 1 . 1 30 30 DA H2' H 1 2.532 0.020 . 2 . . . . A 30 DA H2' . 34654 1 353 . 1 . 1 30 30 DA H2'' H 1 2.861 0.020 . 2 . . . . A 30 DA H2'' . 34654 1 354 . 1 . 1 30 30 DA H3' H 1 4.887 0.020 . 1 . . . . A 30 DA H3' . 34654 1 355 . 1 . 1 30 30 DA H8 H 1 8.002 0.020 . 1 . . . . A 30 DA H8 . 34654 1 356 . 1 . 1 30 30 DA C1' C 13 85.973 0.3 . 1 . . . . A 30 DA C1' . 34654 1 357 . 1 . 1 30 30 DA C2' C 13 42.094 0.3 . 1 . . . . A 30 DA C2' . 34654 1 358 . 1 . 1 30 30 DA C3' C 13 77.131 0.3 . 1 . . . . A 30 DA C3' . 34654 1 359 . 1 . 1 31 31 DT H1' H 1 5.992 0.020 . 1 . . . . A 31 DT H1' . 34654 1 360 . 1 . 1 31 31 DT H2' H 1 2.275 0.020 . 2 . . . . A 31 DT H2' . 34654 1 361 . 1 . 1 31 31 DT H2'' H 1 2.547 0.020 . 2 . . . . A 31 DT H2'' . 34654 1 362 . 1 . 1 31 31 DT H3' H 1 4.871 0.020 . 1 . . . . A 31 DT H3' . 34654 1 363 . 1 . 1 31 31 DT H4' H 1 4.275 0.020 . 1 . . . . A 31 DT H4' . 34654 1 364 . 1 . 1 31 31 DT H5' H 1 4.159 0.020 . 2 . . . . A 31 DT H5' . 34654 1 365 . 1 . 1 31 31 DT H5'' H 1 4.229 0.020 . 2 . . . . A 31 DT H5'' . 34654 1 366 . 1 . 1 31 31 DT H6 H 1 7.253 0.020 . 1 . . . . A 31 DT H6 . 34654 1 367 . 1 . 1 31 31 DT H71 H 1 1.312 0.020 . 1 . . . . A 31 DT H71 . 34654 1 368 . 1 . 1 31 31 DT H72 H 1 1.312 0.020 . 1 . . . . A 31 DT H72 . 34654 1 369 . 1 . 1 31 31 DT H73 H 1 1.312 0.020 . 1 . . . . A 31 DT H73 . 34654 1 370 . 1 . 1 31 31 DT C1' C 13 85.477 0.3 . 1 . . . . A 31 DT C1' . 34654 1 371 . 1 . 1 31 31 DT C2' C 13 40.289 0.3 . 1 . . . . A 31 DT C2' . 34654 1 372 . 1 . 1 31 31 DT C3' C 13 78.484 0.3 . 1 . . . . A 31 DT C3' . 34654 1 373 . 1 . 1 31 31 DT C7 C 13 13.937 0.3 . 1 . . . . A 31 DT C7 . 34654 1 374 . 1 . 1 32 32 DG H1' H 1 6.058 0.020 . 1 . . . . A 32 DG H1' . 34654 1 375 . 1 . 1 32 32 DG H2' H 1 2.468 0.020 . 2 . . . . A 32 DG H2' . 34654 1 376 . 1 . 1 32 32 DG H2'' H 1 2.689 0.020 . 2 . . . . A 32 DG H2'' . 34654 1 377 . 1 . 1 32 32 DG H3' H 1 4.866 0.020 . 1 . . . . A 32 DG H3' . 34654 1 378 . 1 . 1 32 32 DG H8 H 1 7.590 0.020 . 1 . . . . A 32 DG H8 . 34654 1 379 . 1 . 1 32 32 DG C1' C 13 85.214 0.3 . 1 . . . . A 32 DG C1' . 34654 1 380 . 1 . 1 32 32 DG C2' C 13 42.007 0.3 . 1 . . . . A 32 DG C2' . 34654 1 381 . 1 . 1 32 32 DG C3' C 13 78.551 0.3 . 1 . . . . A 32 DG C3' . 34654 1 382 . 1 . 1 32 32 DG C5' C 13 67.066 0.3 . 1 . . . . A 32 DG C5' . 34654 1 383 . 1 . 1 33 33 DT H1' H 1 6.264 0.020 . 1 . . . . A 33 DT H1' . 34654 1 384 . 1 . 1 33 33 DT H2' H 1 2.212 0.020 . 2 . . . . A 33 DT H2' . 34654 1 385 . 1 . 1 33 33 DT H2'' H 1 2.257 0.020 . 2 . . . . A 33 DT H2'' . 34654 1 386 . 1 . 1 33 33 DT H3' H 1 4.544 0.020 . 1 . . . . A 33 DT H3' . 34654 1 387 . 1 . 1 33 33 DT H4' H 1 4.367 0.020 . 1 . . . . A 33 DT H4' . 34654 1 388 . 1 . 1 33 33 DT H5' H 1 4.097 0.020 . 2 . . . . A 33 DT H5' . 34654 1 389 . 1 . 1 33 33 DT H5'' H 1 4.219 0.020 . 2 . . . . A 33 DT H5'' . 34654 1 390 . 1 . 1 33 33 DT H6 H 1 7.378 0.020 . 1 . . . . A 33 DT H6 . 34654 1 391 . 1 . 1 33 33 DT H71 H 1 1.326 0.020 . 1 . . . . A 33 DT H71 . 34654 1 392 . 1 . 1 33 33 DT H72 H 1 1.326 0.020 . 1 . . . . A 33 DT H72 . 34654 1 393 . 1 . 1 33 33 DT H73 H 1 1.326 0.020 . 1 . . . . A 33 DT H73 . 34654 1 394 . 1 . 1 33 33 DT C1' C 13 86.528 0.3 . 1 . . . . A 33 DT C1' . 34654 1 395 . 1 . 1 33 33 DT C2' C 13 41.565 0.3 . 1 . . . . A 33 DT C2' . 34654 1 396 . 1 . 1 33 33 DT C3' C 13 72.358 0.3 . 1 . . . . A 33 DT C3' . 34654 1 397 . 1 . 1 33 33 DT C4' C 13 86.499 0.3 . 1 . . . . A 33 DT C4' . 34654 1 398 . 1 . 1 33 33 DT C7 C 13 13.838 0.3 . 1 . . . . A 33 DT C7 . 34654 1 399 . 2 . 2 1 1 A H1' H 1 5.928 0.020 . 1 . . . . B 34 A H1' . 34654 1 400 . 2 . 2 1 1 A H2 H 1 8.020 0.020 . 1 . . . . B 34 A H2 . 34654 1 401 . 2 . 2 1 1 A H2' H 1 4.591 0.020 . 1 . . . . B 34 A H2' . 34654 1 402 . 2 . 2 1 1 A H3' H 1 4.852 0.020 . 1 . . . . B 34 A H3' . 34654 1 403 . 2 . 2 1 1 A H4' H 1 4.421 0.020 . 1 . . . . B 34 A H4' . 34654 1 404 . 2 . 2 1 1 A H5' H 1 3.940 0.020 . 2 . . . . B 34 A H5' . 34654 1 405 . 2 . 2 1 1 A H5'' H 1 4.080 0.020 . 2 . . . . B 34 A H5'' . 34654 1 406 . 2 . 2 1 1 A H8 H 1 8.373 0.020 . 1 . . . . B 34 A H8 . 34654 1 407 . 2 . 2 2 2 C H1' H 1 5.337 0.020 . 1 . . . . B 35 C H1' . 34654 1 408 . 2 . 2 2 2 C H2' H 1 4.500 0.020 . 1 . . . . B 35 C H2' . 34654 1 409 . 2 . 2 2 2 C H3' H 1 4.838 0.020 . 1 . . . . B 35 C H3' . 34654 1 410 . 2 . 2 2 2 C H5 H 1 5.413 0.020 . 1 . . . . B 35 C H5 . 34654 1 411 . 2 . 2 2 2 C H5' H 1 4.181 0.020 . 1 . . . . B 35 C H5' . 34654 1 412 . 2 . 2 2 2 C H5'' H 1 4.181 0.020 . 1 . . . . B 35 C H5'' . 34654 1 413 . 2 . 2 2 2 C H6 H 1 7.622 0.020 . 1 . . . . B 35 C H6 . 34654 1 414 . 2 . 2 3 3 A H1' H 1 5.938 0.020 . 1 . . . . B 36 A H1' . 34654 1 415 . 2 . 2 3 3 A H2' H 1 4.567 0.020 . 1 . . . . B 36 A H2' . 34654 1 416 . 2 . 2 3 3 A H3' H 1 4.671 0.020 . 1 . . . . B 36 A H3' . 34654 1 417 . 2 . 2 3 3 A H5' H 1 4.181 0.020 . 1 . . . . B 36 A H5' . 34654 1 418 . 2 . 2 3 3 A H5'' H 1 4.181 0.020 . 1 . . . . B 36 A H5'' . 34654 1 419 . 2 . 2 3 3 A H8 H 1 8.102 0.020 . 1 . . . . B 36 A H8 . 34654 1 420 . 2 . 2 4 4 U H1' H 1 5.426 0.020 . 1 . . . . B 37 U H1' . 34654 1 421 . 2 . 2 4 4 U H2' H 1 4.543 0.020 . 1 . . . . B 37 U H2' . 34654 1 422 . 2 . 2 4 4 U H3' H 1 4.642 0.020 . 1 . . . . B 37 U H3' . 34654 1 423 . 2 . 2 4 4 U H4' H 1 4.431 0.020 . 1 . . . . B 37 U H4' . 34654 1 424 . 2 . 2 4 4 U H5 H 1 5.117 0.020 . 1 . . . . B 37 U H5 . 34654 1 425 . 2 . 2 4 4 U H5' H 1 4.111 0.020 . 2 . . . . B 37 U H5' . 34654 1 426 . 2 . 2 4 4 U H5'' H 1 4.176 0.020 . 2 . . . . B 37 U H5'' . 34654 1 427 . 2 . 2 4 4 U H6 H 1 7.574 0.020 . 1 . . . . B 37 U H6 . 34654 1 428 . 2 . 2 5 5 G H1 H 1 12.498 0.020 . 1 . . . . B 38 G H1 . 34654 1 429 . 2 . 2 5 5 G H1' H 1 5.744 0.020 . 1 . . . . B 38 G H1' . 34654 1 430 . 2 . 2 5 5 G H2' H 1 4.445 0.020 . 1 . . . . B 38 G H2' . 34654 1 431 . 2 . 2 5 5 G H3' H 1 4.479 0.020 . 1 . . . . B 38 G H3' . 34654 1 432 . 2 . 2 5 5 G H5' H 1 4.126 0.020 . 1 . . . . B 38 G H5' . 34654 1 433 . 2 . 2 5 5 G H5'' H 1 4.126 0.020 . 1 . . . . B 38 G H5'' . 34654 1 434 . 2 . 2 5 5 G H8 H 1 7.693 0.020 . 1 . . . . B 38 G H8 . 34654 1 435 . 2 . 2 5 5 G N1 N 15 147.342 0.3 . 1 . . . . B 38 G N1 . 34654 1 436 . 2 . 2 6 6 C H1' H 1 5.342 0.020 . 1 . . . . B 39 C H1' . 34654 1 437 . 2 . 2 6 6 C H2' H 1 4.450 0.020 . 1 . . . . B 39 C H2' . 34654 1 438 . 2 . 2 6 6 C H3' H 1 4.714 0.020 . 1 . . . . B 39 C H3' . 34654 1 439 . 2 . 2 6 6 C H5 H 1 5.255 0.020 . 1 . . . . B 39 C H5 . 34654 1 440 . 2 . 2 6 6 C H6 H 1 7.657 0.020 . 1 . . . . B 39 C H6 . 34654 1 441 . 2 . 2 6 6 C H41 H 1 8.358 0.020 . 1 . . . . B 39 C H41 . 34654 1 442 . 2 . 2 6 6 C H42 H 1 6.685 0.020 . 1 . . . . B 39 C H42 . 34654 1 443 . 2 . 2 6 6 C N4 N 15 97.369 0.3 . 1 . . . . B 39 C N4 . 34654 1 444 . 2 . 2 7 7 A H1' H 1 5.900 0.020 . 1 . . . . B 40 A H1' . 34654 1 445 . 2 . 2 7 7 A H2 H 1 7.490 0.020 . 1 . . . . B 40 A H2 . 34654 1 446 . 2 . 2 7 7 A H2' H 1 4.464 0.020 . 1 . . . . B 40 A H2' . 34654 1 447 . 2 . 2 7 7 A H3' H 1 4.638 0.020 . 1 . . . . B 40 A H3' . 34654 1 448 . 2 . 2 7 7 A H4' H 1 4.423 0.020 . 1 . . . . B 40 A H4' . 34654 1 449 . 2 . 2 7 7 A H5' H 1 4.100 0.020 . 1 . . . . B 40 A H5' . 34654 1 450 . 2 . 2 7 7 A H5'' H 1 4.100 0.020 . 1 . . . . B 40 A H5'' . 34654 1 451 . 2 . 2 7 7 A H8 H 1 8.067 0.020 . 1 . . . . B 40 A H8 . 34654 1 452 . 2 . 2 8 8 C H1' H 1 5.391 0.020 . 1 . . . . B 41 C H1' . 34654 1 453 . 2 . 2 8 8 C H2' H 1 4.345 0.020 . 1 . . . . B 41 C H2' . 34654 1 454 . 2 . 2 8 8 C H3' H 1 4.513 0.020 . 1 . . . . B 41 C H3' . 34654 1 455 . 2 . 2 8 8 C H4' H 1 4.167 0.020 . 1 . . . . B 41 C H4' . 34654 1 456 . 2 . 2 8 8 C H5 H 1 5.242 0.020 . 1 . . . . B 41 C H5 . 34654 1 457 . 2 . 2 8 8 C H5' H 1 4.048 0.020 . 1 . . . . B 41 C H5' . 34654 1 458 . 2 . 2 8 8 C H5'' H 1 4.048 0.020 . 1 . . . . B 41 C H5'' . 34654 1 459 . 2 . 2 8 8 C H6 H 1 7.474 0.020 . 1 . . . . B 41 C H6 . 34654 1 460 . 2 . 2 8 8 C H41 H 1 8.244 0.020 . 1 . . . . B 41 C H41 . 34654 1 461 . 2 . 2 8 8 C H42 H 1 6.836 0.020 . 1 . . . . B 41 C H42 . 34654 1 462 . 2 . 2 9 9 C H1' H 1 5.569 0.020 . 1 . . . . B 42 C H1' . 34654 1 463 . 2 . 2 9 9 C H2' H 1 4.356 0.020 . 1 . . . . B 42 C H2' . 34654 1 464 . 2 . 2 9 9 C H3' H 1 4.629 0.020 . 1 . . . . B 42 C H3' . 34654 1 465 . 2 . 2 9 9 C H5 H 1 5.485 0.020 . 1 . . . . B 42 C H5 . 34654 1 466 . 2 . 2 9 9 C H5' H 1 4.056 0.020 . 1 . . . . B 42 C H5' . 34654 1 467 . 2 . 2 9 9 C H5'' H 1 4.056 0.020 . 1 . . . . B 42 C H5'' . 34654 1 468 . 2 . 2 9 9 C H6 H 1 7.601 0.020 . 1 . . . . B 42 C H6 . 34654 1 469 . 2 . 2 9 9 C H41 H 1 8.371 0.020 . 1 . . . . B 42 C H41 . 34654 1 470 . 2 . 2 9 9 C H42 H 1 6.792 0.020 . 1 . . . . B 42 C H42 . 34654 1 471 . 2 . 2 10 10 G H1' H 1 5.987 0.020 . 1 . . . . B 43 G H1' . 34654 1 472 . 2 . 2 10 10 G H2' H 1 5.195 0.020 . 1 . . . . B 43 G H2' . 34654 1 473 . 2 . 2 10 10 G H8 H 1 7.624 0.020 . 1 . . . . B 43 G H8 . 34654 1 474 . 2 . 2 11 11 U H1' H 1 5.513 0.020 . 1 . . . . B 44 U H1' . 34654 1 475 . 2 . 2 11 11 U H2' H 1 4.525 0.020 . 1 . . . . B 44 U H2' . 34654 1 476 . 2 . 2 11 11 U H4' H 1 4.389 0.020 . 1 . . . . B 44 U H4' . 34654 1 477 . 2 . 2 11 11 U H5 H 1 5.425 0.020 . 1 . . . . B 44 U H5 . 34654 1 478 . 2 . 2 11 11 U H6 H 1 7.660 0.020 . 1 . . . . B 44 U H6 . 34654 1 479 . 2 . 2 12 12 U H1' H 1 5.653 0.020 . 1 . . . . B 45 U H1' . 34654 1 480 . 2 . 2 12 12 U H2' H 1 4.518 0.020 . 1 . . . . B 45 U H2' . 34654 1 481 . 2 . 2 12 12 U H3' H 1 4.613 0.020 . 1 . . . . B 45 U H3' . 34654 1 482 . 2 . 2 12 12 U H4' H 1 4.445 0.020 . 1 . . . . B 45 U H4' . 34654 1 483 . 2 . 2 12 12 U H5 H 1 5.743 0.020 . 1 . . . . B 45 U H5 . 34654 1 484 . 2 . 2 12 12 U H5' H 1 4.207 0.020 . 1 . . . . B 45 U H5' . 34654 1 485 . 2 . 2 12 12 U H5'' H 1 4.207 0.020 . 1 . . . . B 45 U H5'' . 34654 1 486 . 2 . 2 12 12 U H6 H 1 8.008 0.020 . 1 . . . . B 45 U H6 . 34654 1 487 . 2 . 2 13 13 A H1' H 1 5.969 0.020 . 1 . . . . B 46 A H1' . 34654 1 488 . 2 . 2 13 13 A H2 H 1 7.242 0.020 . 1 . . . . B 46 A H2 . 34654 1 489 . 2 . 2 13 13 A H2' H 1 4.537 0.020 . 1 . . . . B 46 A H2' . 34654 1 490 . 2 . 2 13 13 A H3' H 1 4.647 0.020 . 1 . . . . B 46 A H3' . 34654 1 491 . 2 . 2 13 13 A H4' H 1 4.444 0.020 . 1 . . . . B 46 A H4' . 34654 1 492 . 2 . 2 13 13 A H5' H 1 4.215 0.020 . 1 . . . . B 46 A H5' . 34654 1 493 . 2 . 2 13 13 A H5'' H 1 4.215 0.020 . 1 . . . . B 46 A H5'' . 34654 1 494 . 2 . 2 13 13 A H8 H 1 8.222 0.020 . 1 . . . . B 46 A H8 . 34654 1 495 . 2 . 2 14 14 C H1' H 1 5.287 0.020 . 1 . . . . B 47 C H1' . 34654 1 496 . 2 . 2 14 14 C H2' H 1 4.311 0.020 . 1 . . . . B 47 C H2' . 34654 1 497 . 2 . 2 14 14 C H3' H 1 4.571 0.020 . 1 . . . . B 47 C H3' . 34654 1 498 . 2 . 2 14 14 C H4' H 1 4.385 0.020 . 1 . . . . B 47 C H4' . 34654 1 499 . 2 . 2 14 14 C H5 H 1 5.313 0.020 . 1 . . . . B 47 C H5 . 34654 1 500 . 2 . 2 14 14 C H5' H 1 4.242 0.020 . 1 . . . . B 47 C H5' . 34654 1 501 . 2 . 2 14 14 C H5'' H 1 4.242 0.020 . 1 . . . . B 47 C H5'' . 34654 1 502 . 2 . 2 14 14 C H6 H 1 7.537 0.020 . 1 . . . . B 47 C H6 . 34654 1 503 . 2 . 2 14 14 C H41 H 1 8.300 0.020 . 1 . . . . B 47 C H41 . 34654 1 504 . 2 . 2 14 14 C H42 H 1 6.855 0.020 . 1 . . . . B 47 C H42 . 34654 1 505 . 2 . 2 14 14 C N4 N 15 97.522 0.3 . 1 . . . . B 47 C N4 . 34654 1 506 . 2 . 2 15 15 C H1' H 1 5.497 0.020 . 1 . . . . B 48 C H1' . 34654 1 507 . 2 . 2 15 15 C H2' H 1 4.349 0.020 . 1 . . . . B 48 C H2' . 34654 1 508 . 2 . 2 15 15 C H3' H 1 4.462 0.020 . 1 . . . . B 48 C H3' . 34654 1 509 . 2 . 2 15 15 C H5 H 1 5.458 0.020 . 1 . . . . B 48 C H5 . 34654 1 510 . 2 . 2 15 15 C H6 H 1 7.757 0.020 . 1 . . . . B 48 C H6 . 34654 1 511 . 2 . 2 15 15 C H41 H 1 8.397 0.020 . 1 . . . . B 48 C H41 . 34654 1 512 . 2 . 2 15 15 C H42 H 1 6.764 0.020 . 1 . . . . B 48 C H42 . 34654 1 513 . 2 . 2 16 16 C H1' H 1 5.403 0.020 . 1 . . . . B 49 C H1' . 34654 1 514 . 2 . 2 16 16 C H2' H 1 4.360 0.020 . 1 . . . . B 49 C H2' . 34654 1 515 . 2 . 2 16 16 C H3' H 1 4.552 0.020 . 1 . . . . B 49 C H3' . 34654 1 516 . 2 . 2 16 16 C H5 H 1 5.489 0.020 . 1 . . . . B 49 C H5 . 34654 1 517 . 2 . 2 16 16 C H5' H 1 4.058 0.020 . 1 . . . . B 49 C H5' . 34654 1 518 . 2 . 2 16 16 C H5'' H 1 4.058 0.020 . 1 . . . . B 49 C H5'' . 34654 1 519 . 2 . 2 16 16 C H6 H 1 7.806 0.020 . 1 . . . . B 49 C H6 . 34654 1 520 . 2 . 2 16 16 C H41 H 1 8.389 0.020 . 1 . . . . B 49 C H41 . 34654 1 521 . 2 . 2 16 16 C H42 H 1 6.821 0.020 . 1 . . . . B 49 C H42 . 34654 1 522 . 2 . 2 17 17 C H1' H 1 5.408 0.020 . 1 . . . . B 50 C H1' . 34654 1 523 . 2 . 2 17 17 C H2' H 1 4.302 0.020 . 1 . . . . B 50 C H2' . 34654 1 524 . 2 . 2 17 17 C H3' H 1 4.524 0.020 . 1 . . . . B 50 C H3' . 34654 1 525 . 2 . 2 17 17 C H4' H 1 4.419 0.020 . 1 . . . . B 50 C H4' . 34654 1 526 . 2 . 2 17 17 C H5 H 1 5.542 0.020 . 1 . . . . B 50 C H5 . 34654 1 527 . 2 . 2 17 17 C H5' H 1 4.070 0.020 . 1 . . . . B 50 C H5' . 34654 1 528 . 2 . 2 17 17 C H5'' H 1 4.070 0.020 . 1 . . . . B 50 C H5'' . 34654 1 529 . 2 . 2 17 17 C H6 H 1 7.752 0.020 . 1 . . . . B 50 C H6 . 34654 1 530 . 2 . 2 17 17 C H41 H 1 8.311 0.020 . 1 . . . . B 50 C H41 . 34654 1 531 . 2 . 2 17 17 C H42 H 1 6.909 0.020 . 1 . . . . B 50 C H42 . 34654 1 532 . 2 . 2 17 17 C N4 N 15 97.593 0.3 . 1 . . . . B 50 C N4 . 34654 1 533 . 2 . 2 18 18 A H1' H 1 5.869 0.020 . 1 . . . . B 51 A H1' . 34654 1 534 . 2 . 2 18 18 A H2 H 1 7.312 0.020 . 1 . . . . B 51 A H2 . 34654 1 535 . 2 . 2 18 18 A H2' H 1 4.350 0.020 . 1 . . . . B 51 A H2' . 34654 1 536 . 2 . 2 18 18 A H3' H 1 4.681 0.020 . 1 . . . . B 51 A H3' . 34654 1 537 . 2 . 2 18 18 A H5' H 1 4.144 0.020 . 1 . . . . B 51 A H5' . 34654 1 538 . 2 . 2 18 18 A H5'' H 1 4.144 0.020 . 1 . . . . B 51 A H5'' . 34654 1 539 . 2 . 2 18 18 A H8 H 1 8.067 0.020 . 1 . . . . B 51 A H8 . 34654 1 540 . 2 . 2 19 19 A H1' H 1 5.917 0.020 . 1 . . . . B 52 A H1' . 34654 1 541 . 2 . 2 19 19 A H2 H 1 7.968 0.020 . 1 . . . . B 52 A H2 . 34654 1 542 . 2 . 2 19 19 A H2' H 1 4.332 0.020 . 1 . . . . B 52 A H2' . 34654 1 543 . 2 . 2 19 19 A H3' H 1 4.403 0.020 . 1 . . . . B 52 A H3' . 34654 1 544 . 2 . 2 19 19 A H4' H 1 4.268 0.020 . 1 . . . . B 52 A H4' . 34654 1 545 . 2 . 2 19 19 A H5' H 1 4.085 0.020 . 2 . . . . B 52 A H5' . 34654 1 546 . 2 . 2 19 19 A H5'' H 1 4.155 0.020 . 2 . . . . B 52 A H5'' . 34654 1 547 . 2 . 2 19 19 A H8 H 1 7.980 0.020 . 1 . . . . B 52 A H8 . 34654 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34654 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H1 #INAME 2 C13 1 2.080 40.278 0 U 0.000e+000 0.00e+000 - 0 4 141 0 # H2pp/C2p A:dC19 2 6.058 85.214 0 U 0.000e+000 0.00e+000 - 0 78 162 0 # H1p/C1p A:dG32 3 1.264 13.890 0 U 0.000e+000 0.00e+000 - 0 128 148 0 # Q7/C7 A:dT7 4 5.038 78.433 0 U 0.000e+000 0.00e+000 - 0 175 431 0 # H3p/C3p A:dA24 5 4.872 77.506 0 U 0.000e+000 0.00e+000 - 0 196 450 0 # H3p/C3p A:dC16 6 4.107 67.770 0 U 0.000e+000 0.00e+000 - 0 315 570 0 # H5pp/C5p A:dT13 7 4.232 67.729 0 U 0.000e+000 0.00e+000 - 0 396 544 0 # Q5p/C5p A:dG3 8 4.392 86.683 0 U 0.000e+000 0.00e+000 - 0 554 555 0 # H4p/C4p A:dG25 9 2.200 39.817 0 U 0.000e+000 0.00e+000 - 0 38 477 0 # H2p/C2p A:dT13 10 2.735 41.027 0 U 0.000e+000 0.00e+000 - 0 67 484 0 # H2pp/C2p A:dG25 11 5.929 86.871 0 U 0.000e+000 0.00e+000 - 0 90 168 0 # H1p/C1p A:dC29 12 5.605 99.008 0 U 0.000e+000 0.00e+000 - 0 135 589 0 # H5/C5 A:dC22 13 4.874 78.526 0 U 0.000e+000 0.00e+000 - 0 173 462 0 # H3p/C3p A:dA18 14 2.728 41.504 0 U 0.000e+000 0.00e+000 - 0 402 474 0 # H2pp/C2p A:dA9 15 4.316 87.291 0 U 0.000e+000 0.00e+000 - 0 561 562 0 # H4p/C4p A:dC19 16 2.668 42.015 0 U 0.000e+000 0.00e+000 - 0 49 475 0 # H2pp/C2p A:dG10 17 6.220 85.973 0 U 0.000e+000 0.00e+000 - 0 86 167 0 # H1p/C1p A:dA30 18 2.156 40.621 0 U 0.000e+000 0.00e+000 - 0 106 486 0 # H2p/C2p A:dT27 19 3.791 63.774 0 U 0.000e+000 0.00e+000 - 0 309 494 0 # H5p/C5p A:dT1 20 4.177 88.496 0 U 0.000e+000 0.00e+000 - 0 379 495 0 # H4p/C4p A:dT1 21 6.083 86.454 0 U 0.000e+000 0.00e+000 - 0 110 280 0 # H1p/C1p A:dT7 22 4.866 78.551 0 U 0.000e+000 0.00e+000 - 0 178 451 0 # H3p/C3p A:dG32 23 4.871 78.484 0 U 0.000e+000 0.00e+000 - 0 203 467 0 # H3p/C3p A:dT31 24 3.838 63.774 0 U 0.000e+000 0.00e+000 - 0 308 494 0 # H5pp/C5p A:dT1 25 4.096 67.555 0 U 0.000e+000 0.00e+000 - 0 420 522 0 # Q5p/C5p A:dA21 26 4.120 67.720 0 U 0.000e+000 0.00e+000 - 0 422 572 0 # H5pp/C5p A:dG11 27 4.831 77.965 0 U 0.000e+000 0.00e+000 - 0 469 470 0 # H3p/C3p A:dA9 28 4.235 67.031 0 U 0.000e+000 0.00e+000 - 0 519 521 0 # H5p/C5p A:dT7 29 5.975 85.505 0 U 0.000e+000 0.00e+000 - 0 119 287 0 # H1p/C1p A:dA8 30 4.778 77.766 0 U 0.000e+000 0.00e+000 - 0 181 444 0 # H3p/C3p A:dT1 31 4.019 67.441 0 U 0.000e+000 0.00e+000 - 0 318 565 0 # H5p/C5p A:dT17 32 4.046 67.664 0 U 0.000e+000 0.00e+000 - 0 384 557 0 # H5pp/C5p A:dG23 33 2.668 40.296 0 U 0.000e+000 0.00e+000 - 0 15 159 0 # H2pp/C2p A:dA18 34 5.748 87.290 0 U 0.000e+000 0.00e+000 - 0 32 156 0 # H1p/C1p A:dC14 35 2.424 41.469 0 U 0.000e+000 0.00e+000 - 0 72 485 0 # H2p/C2p A:dG26 36 2.725 41.594 0 U 0.000e+000 0.00e+000 - 0 103 169 0 # Q2p/C2p A:dG3 37 5.964 85.532 0 U 0.000e+000 0.00e+000 - 0 123 285 0 # H1p/C1p A:dG4 38 4.907 78.661 0 U 0.000e+000 0.00e+000 - 0 183 460 0 # H3p/C3p A:dA8 39 4.757 75.376 0 U 0.000e+000 0.00e+000 - 0 197 443 0 # H3p/C3p A:dT17 40 4.188 67.031 0 U 0.000e+000 0.00e+000 - 0 520 521 0 # H5pp/C5p A:dT7 41 4.098 67.872 0 U 0.000e+000 0.00e+000 - 0 628 535 0 # Q5p/C5p A:dG15 42 2.547 39.238 0 U 0.000e+000 0.00e+000 - 0 7 277 0 # H2p/C2p A:dA20 43 6.242 88.294 0 U 0.000e+000 0.00e+000 - 0 26 271 0 # H1p/C1p A:dC16 44 6.264 86.528 0 U 0.000e+000 0.00e+000 - 0 76 157 0 # H1p/C1p A:dT33 45 6.035 86.519 0 U 0.000e+000 0.00e+000 - 0 113 282 0 # H1p/C1p A:dG6 46 2.550 40.057 0 U 0.000e+000 0.00e+000 - 0 122 487 0 # Q2p/C2p A:dG28 47 4.579 75.027 0 U 0.000e+000 0.00e+000 - 0 201 465 0 # H3p/C3p A:dG26 48 3.948 68.070 0 U 0.000e+000 0.00e+000 - 0 306 491 0 # H5pp/C5p A:dA20 49 4.220 87.476 0 U 0.000e+000 0.00e+000 - 0 381 503 0 # H4p/C4p A:dA20 50 4.262 87.319 0 U 0.000e+000 0.00e+000 - 0 552 553 0 # H4p/C4p A:dG28 51 1.903 39.684 0 U 0.000e+000 0.00e+000 - 0 18 480 0 # H2p/C2p A:dT17 52 2.706 40.329 0 U 0.000e+000 0.00e+000 - 0 63 483 0 # Q2p/C2p A:dA24 53 5.988 85.503 0 U 0.000e+000 0.00e+000 - 0 121 291 0 # H1p/C1p A:dG28 54 4.865 77.489 0 U 0.000e+000 0.00e+000 - 0 184 464 0 # H3p/C3p A:dG25 55 5.900 86.914 0 U 0.000e+000 0.00e+000 - 0 331 278 0 # H1p/C1p B:rA7 56 4.367 86.443 0 U 0.000e+000 0.00e+000 - 0 378 498 0 # H4p/C4p A:dT33 57 2.610 39.238 0 U 0.000e+000 0.00e+000 - 0 8 277 0 # H2pp/C2p A:dA20 58 6.121 87.812 0 U 0.000e+000 0.00e+000 - 0 40 294 0 # H1p/C1p A:dC12 59 6.002 85.103 0 U 0.000e+000 0.00e+000 - 0 66 288 0 # H1p/C1p A:dG25 60 5.967 84.944 0 U 0.000e+000 0.00e+000 - 0 102 170 0 # H1p/C1p A:dG3 61 4.902 77.337 0 U 0.000e+000 0.00e+000 - 0 202 466 0 # H3p/C3p A:dG28 62 4.334 86.079 0 U 0.000e+000 0.00e+000 - 0 558 559 0 # H4p/C4p A:dC22 63 2.098 41.137 0 U 0.000e+000 0.00e+000 - 0 42 476 0 # H2p/C2p A:dC12 64 6.188 85.239 0 U 0.000e+000 0.00e+000 - 0 64 161 0 # H1p/C1p A:dA24 65 2.303 40.301 0 U 0.000e+000 0.00e+000 - 0 94 145 0 # H2p/C2p A:dT1 66 4.731 77.430 0 U 0.000e+000 0.00e+000 - 0 199 463 0 # H3p/C3p A:dC22 67 5.957 85.407 0 U 0.000e+000 0.00e+000 - 0 48 284 0 # H1p/C1p A:dG10 68 2.689 42.007 0 U 0.000e+000 0.00e+000 - 0 80 163 0 # H2pp/C2p A:dG32 69 2.676 40.481 0 U 0.000e+000 0.00e+000 - 0 118 473 0 # H2pp/C2p A:dA8 70 1.157 13.646 0 U 0.000e+000 0.00e+000 - 0 129 147 0 # Q7/C7 A:dT27 71 4.174 68.112 0 U 0.000e+000 0.00e+000 - 0 312 500 0 # H5pp/C5p A:dA24 72 4.217 67.457 0 U 0.000e+000 0.00e+000 - 0 391 501 0 # H5pp/C5p A:dG26 73 4.098 67.929 0 U 0.000e+000 0.00e+000 - 0 506 508 0 # H5p/C5p A:dC16 74 5.989 85.222 0 U 0.000e+000 0.00e+000 - 0 12 289 0 # H1p/C1p A:dA21 75 1.863 14.344 0 U 0.000e+000 0.00e+000 - 0 133 154 0 # Q7/C7 A:dT2 76 5.966 85.960 0 U 0.000e+000 0.00e+000 - 0 191 286 0 # H1p/C1p A:dG5 77 5.614 98.727 0 U 0.000e+000 0.00e+000 - 0 2 591 0 # H5/C5 A:dC19 78 2.306 40.285 0 U 0.000e+000 0.00e+000 - 0 45 166 0 # H2p/C2p A:dG11 79 2.547 40.289 0 U 0.000e+000 0.00e+000 - 0 83 488 0 # H2pp/C2p A:dT31 80 4.544 72.358 0 U 0.000e+000 0.00e+000 - 0 171 468 0 # H3p/C3p A:dT33 81 4.948 78.359 0 U 0.000e+000 0.00e+000 - 0 186 439 0 # H3p/C3p A:dG10 82 6.190 85.942 0 U 0.000e+000 0.00e+000 - 0 16 158 0 # H1p/C1p A:dA18 83 2.861 42.094 0 U 0.000e+000 0.00e+000 - 0 87 146 0 # H2pp/C2p A:dA30 84 4.854 79.580 0 U 0.000e+000 0.00e+000 - 0 194 461 0 # H3p/C3p A:dT13 85 1.808 39.387 0 U 0.000e+000 0.00e+000 - 0 56 274 0 # H2p/C2p A:dC22 86 2.581 41.767 0 U 0.000e+000 0.00e+000 - 0 115 299 0 # H2p/C2p A:dG6 87 4.734 75.934 0 U 0.000e+000 0.00e+000 - 0 179 448 0 # H3p/C3p A:dG6 88 4.928 79.100 0 U 0.000e+000 0.00e+000 - 0 200 442 0 # H3p/C3p A:dG23 89 4.040 67.770 0 U 0.000e+000 0.00e+000 - 0 316 570 0 # H5p/C5p A:dT13 90 4.325 86.100 0 U 0.000e+000 0.00e+000 - 0 517 518 0 # H4p/C4p A:dT7 91 2.695 40.521 0 U 0.000e+000 0.00e+000 - 0 29 478 0 # H2p/C2p A:dG15 92 2.799 41.027 0 U 0.000e+000 0.00e+000 - 0 68 484 0 # H2p/C2p A:dG25 93 2.586 41.016 0 U 0.000e+000 0.00e+000 - 0 91 155 0 # H2pp/C2p A:dC29 94 4.307 87.426 0 U 0.000e+000 0.00e+000 - 0 568 569 0 # H4p/C4p A:dT13 95 5.853 85.522 0 U 0.000e+000 0.00e+000 - 0 9 276 0 # H1p/C1p A:dA20 96 2.257 41.565 0 U 0.000e+000 0.00e+000 - 0 75 144 0 # H2pp/C2p A:dT33 97 5.994 85.082 0 U 0.000e+000 0.00e+000 - 0 107 292 0 # H1p/C1p A:dT27 98 5.705 98.715 0 U 0.000e+000 0.00e+000 - 0 139 590 0 # H5/C5 A:dC12 99 4.899 78.217 0 U 0.000e+000 0.00e+000 - 0 193 457 0 # H3p/C3p A:dG11 100 4.039 67.811 0 U 0.000e+000 0.00e+000 - 0 412 564 0 # Q5p/C5p A:dA18 101 4.249 86.577 0 U 0.000e+000 0.00e+000 - 0 509 510 0 # H4p/C4p A:dC16 102 5.870 87.341 0 U 0.000e+000 0.00e+000 - 0 5 164 0 # H1p/C1p A:dC19 103 2.593 40.521 0 U 0.000e+000 0.00e+000 - 0 30 478 0 # H2pp/C2p A:dG15 104 5.952 85.881 0 U 0.000e+000 0.00e+000 - 0 70 298 0 # H1p/C1p A:dG26 105 2.737 41.767 0 U 0.000e+000 0.00e+000 - 0 114 299 0 # H2pp/C2p A:dG6 106 5.222 97.961 0 U 0.000e+000 0.00e+000 - 0 136 586 0 # H5/C5 A:dC29 107 4.821 76.386 0 U 0.000e+000 0.00e+000 - 0 187 445 0 # H3p/C3p A:dC29 108 3.827 67.449 0 U 0.000e+000 0.00e+000 - 0 303 489 0 # H5pp/C5p A:dC19 109 4.005 67.777 0 U 0.000e+000 0.00e+000 - 0 410 560 0 # H5p/C5p A:dC22 110 4.039 67.929 0 U 0.000e+000 0.00e+000 - 0 507 508 0 # H5pp/C5p A:dC16 111 1.809 14.433 0 U 0.000e+000 0.00e+000 - 0 21 152 0 # Q7/C7 A:dT17 112 2.434 39.942 0 U 0.000e+000 0.00e+000 - 0 100 273 0 # H2p/C2p A:dT2 113 4.874 79.256 0 U 0.000e+000 0.00e+000 - 0 189 456 0 # H3p/C3p A:dA20 114 2.590 40.296 0 U 0.000e+000 0.00e+000 - 0 14 159 0 # H2p/C2p A:dA18 115 1.920 39.663 0 U 0.000e+000 0.00e+000 - 0 34 143 0 # H2p/C2p A:dC14 116 5.538 87.087 0 U 0.000e+000 0.00e+000 - 0 58 275 0 # H1p/C1p A:dC22 117 2.678 42.011 0 U 0.000e+000 0.00e+000 - 0 125 471 0 # Q2p/C2p A:dG4 118 5.425 84.126 0 U 0.000e+000 0.00e+000 - 0 206 433 0 # H1p/C1p A:dA9 119 3.752 67.449 0 U 0.000e+000 0.00e+000 - 0 305 489 0 # H5p/C5p A:dC19 120 4.350 86.904 0 U 0.000e+000 0.00e+000 - 0 382 497 0 # H4p/C4p A:dC12 121 6.150 84.966 0 U 0.000e+000 0.00e+000 - 0 28 295 0 # H1p/C1p A:dG15 122 2.468 42.007 0 U 0.000e+000 0.00e+000 - 0 79 163 0 # H2p/C2p A:dG32 123 6.193 86.763 0 U 0.000e+000 0.00e+000 - 0 98 272 0 # H1p/C1p A:dT2 124 1.326 13.838 0 U 0.000e+000 0.00e+000 - 0 130 150 0 # Q7/C7 A:dT33 125 4.667 78.560 0 U 0.000e+000 0.00e+000 - 0 192 459 0 # H3p/C3p A:dG5 126 4.036 67.720 0 U 0.000e+000 0.00e+000 - 0 423 572 0 # H5p/C5p A:dG11 127 4.275 85.680 0 U 0.000e+000 0.00e+000 - 0 525 526 0 # H4p/C4p A:dT31 128 4.379 85.984 0 U 0.000e+000 0.00e+000 - 0 576 577 0 # H4p/C4p A:dG6 129 4.272 85.641 0 U 0.000e+000 0.00e+000 - 0 548 549 0 # H4p/C4p A:dC29 130 4.034 68.265 0 U 0.000e+000 0.00e+000 - 0 625 542 0 # H5p/C5p A:dC12 131 2.250 40.985 0 U 0.000e+000 0.00e+000 - 0 24 479 0 # H2p/C2p A:dC16 132 2.582 40.301 0 U 0.000e+000 0.00e+000 - 0 95 145 0 # H2pp/C2p A:dT1 133 1.312 13.937 0 U 0.000e+000 0.00e+000 - 0 131 149 0 # Q7/C7 A:dT31 134 4.751 78.813 0 U 0.000e+000 0.00e+000 - 0 185 458 0 # H3p/C3p A:dG4 135 4.280 86.577 0 U 0.000e+000 0.00e+000 - 0 392 502 0 # H4p/C4p A:dG26 136 4.326 86.450 0 U 0.000e+000 0.00e+000 - 0 582 583 0 # H4p/C4p A:dG5 137 1.586 40.278 0 U 0.000e+000 0.00e+000 - 0 3 141 0 # H2p/C2p A:dC19 138 2.488 39.817 0 U 0.000e+000 0.00e+000 - 0 37 477 0 # H2pp/C2p A:dT13 139 2.275 40.289 0 U 0.000e+000 0.00e+000 - 0 82 488 0 # H2p/C2p A:dT31 140 2.532 42.094 0 U 0.000e+000 0.00e+000 - 0 88 146 0 # H2p/C2p A:dA30 141 1.868 14.335 0 U 0.000e+000 0.00e+000 - 0 134 153 0 # Q7/C7 A:dT13 142 4.941 78.654 0 U 0.000e+000 0.00e+000 - 0 174 441 0 # H3p/C3p A:dT2 143 2.651 41.504 0 U 0.000e+000 0.00e+000 - 0 205 474 0 # H2p/C2p A:dA9 144 4.051 67.441 0 U 0.000e+000 0.00e+000 - 0 317 565 0 # H5pp/C5p A:dT17 145 4.229 67.066 0 U 0.000e+000 0.00e+000 - 0 528 530 0 # H5pp/C5p A:dT31 146 4.194 67.270 0 U 0.000e+000 0.00e+000 - 0 550 551 0 # Q5p/C5p A:dC29 147 5.876 84.758 0 U 0.000e+000 0.00e+000 - 0 46 165 0 # H1p/C1p A:dG11 148 5.992 85.477 0 U 0.000e+000 0.00e+000 - 0 84 290 0 # H1p/C1p A:dT31 149 2.364 41.016 0 U 0.000e+000 0.00e+000 - 0 92 155 0 # H2p/C2p A:dC29 150 5.758 99.042 0 U 0.000e+000 0.00e+000 - 0 137 588 0 # H5/C5 A:dC14 151 4.887 77.131 0 U 0.000e+000 0.00e+000 - 0 172 449 0 # H3p/C3p A:dA30 152 4.875 76.817 0 U 0.000e+000 0.00e+000 - 0 190 455 0 # H3p/C3p A:dG3 153 4.086 67.777 0 U 0.000e+000 0.00e+000 - 0 409 560 0 # H5pp/C5p A:dC22 154 4.379 86.062 0 U 0.000e+000 0.00e+000 - 0 427 575 0 # H4p/C4p A:dA8 155 4.159 67.066 0 U 0.000e+000 0.00e+000 - 0 529 530 0 # H5p/C5p A:dT31 156 2.290 39.684 0 U 0.000e+000 0.00e+000 - 0 19 480 0 # H2pp/C2p A:dT17 157 2.429 42.015 0 U 0.000e+000 0.00e+000 - 0 50 475 0 # H2p/C2p A:dG10 158 2.415 40.765 0 U 0.000e+000 0.00e+000 - 0 109 281 0 # H2p/C2p A:dT7 159 4.935 78.645 0 U 0.000e+000 0.00e+000 - 0 176 440 0 # H3p/C3p A:dG15 160 4.119 68.112 0 U 0.000e+000 0.00e+000 - 0 314 500 0 # H5p/C5p A:dA24 161 4.316 87.016 0 U 0.000e+000 0.00e+000 - 0 413 563 0 # H4p/C4p A:dA18 162 4.394 87.815 0 U 0.000e+000 0.00e+000 - 0 532 534 0 # H4p/C4p A:dG15 163 6.054 87.252 0 U 0.000e+000 0.00e+000 - 0 22 293 0 # H1p/C1p A:dT17 164 2.200 39.387 0 U 0.000e+000 0.00e+000 - 0 57 274 0 # H2pp/C2p A:dC22 165 4.812 79.092 0 U 0.000e+000 0.00e+000 - 0 180 447 0 # H3p/C3p A:dC12 166 4.084 67.457 0 U 0.000e+000 0.00e+000 - 0 390 501 0 # H5p/C5p A:dG26 167 2.580 40.222 0 U 0.000e+000 0.00e+000 - 0 11 481 0 # Q2p/C2p A:dA21 168 2.547 40.985 0 U 0.000e+000 0.00e+000 - 0 25 479 0 # H2pp/C2p A:dC16 169 2.640 41.469 0 U 0.000e+000 0.00e+000 - 0 71 485 0 # H2pp/C2p A:dG26 170 2.691 42.018 0 U 0.000e+000 0.00e+000 - 0 126 472 0 # Q2p/C2p A:dG5 171 4.839 77.960 0 U 0.000e+000 0.00e+000 - 0 182 453 0 # H3p/C3p A:dT27 172 4.912 78.559 0 U 0.000e+000 0.00e+000 - 0 198 454 0 # H3p/C3p A:dA21 173 4.263 87.505 0 U 0.000e+000 0.00e+000 - 0 385 556 0 # H4p/C4p A:dG23 174 4.085 68.265 0 U 0.000e+000 0.00e+000 - 0 626 542 0 # H5pp/C5p A:dC12 175 2.334 39.663 0 U 0.000e+000 0.00e+000 - 0 33 143 0 # H2pp/C2p A:dC14 176 2.512 39.676 0 U 0.000e+000 0.00e+000 - 0 60 482 0 # Q2p/C2p A:dG23 177 2.662 40.765 0 U 0.000e+000 0.00e+000 - 0 111 281 0 # H2pp/C2p A:dT7 178 4.335 86.896 0 U 0.000e+000 0.00e+000 - 0 421 523 0 # H4p/C4p A:dA21 179 4.218 86.861 0 U 0.000e+000 0.00e+000 - 0 515 516 0 # H4p/C4p A:dT17 180 6.189 87.163 0 U 0.000e+000 0.00e+000 - 0 36 296 0 # H1p/C1p A:dT13 181 5.523 84.682 0 U 0.000e+000 0.00e+000 - 0 61 297 0 # H1p/C1p A:dG23 182 2.568 40.481 0 U 0.000e+000 0.00e+000 - 0 117 473 0 # H2p/C2p A:dA8 183 5.968 98.984 0 U 0.000e+000 0.00e+000 - 0 138 587 0 # H5/C5 A:dC16 184 4.905 77.281 0 U 0.000e+000 0.00e+000 - 0 177 446 0 # H3p/C3p A:dT7 185 4.823 77.967 0 U 0.000e+000 0.00e+000 - 0 195 452 0 # H3p/C3p A:dC14 186 4.420 87.399 0 U 0.000e+000 0.00e+000 - 0 311 499 0 # H4p/C4p A:dA24 187 2.212 41.565 0 U 0.000e+000 0.00e+000 - 0 74 144 0 # H2p/C2p A:dT33 188 2.536 40.621 0 U 0.000e+000 0.00e+000 - 0 105 486 0 # H2pp/C2p A:dT27 189 4.390 86.364 0 U 0.000e+000 0.00e+000 - 0 397 543 0 # H4p/C4p A:dG3 190 4.337 85.806 0 U 0.000e+000 0.00e+000 - 0 546 547 0 # H4p/C4p A:dG4 191 2.541 41.137 0 U 0.000e+000 0.00e+000 - 0 41 476 0 # H2pp/C2p A:dC12 192 6.122 88.547 0 U 0.000e+000 0.00e+000 - 0 96 160 0 # H1p/C1p A:dT1 193 3.872 68.070 0 U 0.000e+000 0.00e+000 - 0 307 491 0 # H5p/C5p A:dA20 194 3.961 67.664 0 U 0.000e+000 0.00e+000 - 0 383 557 0 # H5p/C5p A:dG23 195 4.297 87.465 0 U 0.000e+000 0.00e+000 - 0 424 571 0 # H4p/C4p A:dG11 196 4.115 67.296 0 U 0.000e+000 0.00e+000 - 0 629 540 0 # Q5p/C5p A:dT27 197 2.422 40.285 0 U 0.000e+000 0.00e+000 - 0 44 166 0 # H2pp/C2p A:dG11 198 2.649 39.942 0 U 0.000e+000 0.00e+000 - 0 99 273 0 # H2pp/C2p A:dT2 199 1.741 14.217 0 U 0.000e+000 0.00e+000 - 0 132 151 0 # Q7/C7 A:dT1 200 4.603 77.824 0 U 0.000e+000 0.00e+000 - 0 188 430 0 # H3p/C3p A:dC19 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C-aliphatic . . 100 ppm . . . 50 . . 34654 1 2 . . H 1 H-aliphatic . . 9.9973 ppm . . . 4.699 . . 34654 1 stop_ save_