data_30254 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30254 _Entry.Title ; Insights into Watson-Crick/Hoogsteen Breathing Dynamics and Damage Repair from the Solution Structure and Dynamic Ensemble of DNA Duplexes containing m1A - A6-DNA structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-26 _Entry.Accession_date 2017-02-26 _Entry.Last_release_date 2017-03-27 _Entry.Original_release_date 2017-03-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 B. Sathyamoorthy B. . . . 30254 2 H. Shi H. . . . 30254 3 Y. Xue Y. . . . 30254 4 H. Al-Hashimi H. M. . . 30254 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30254 'DNA structure and dynamics' . 30254 'Damage recognition and repair' . 30254 'Hoogsteen base pairs' . 30254 N1-methyladenine . 30254 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30254 spectral_peak_list 1 30254 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 115 30254 '15N chemical shifts' 10 30254 '1H chemical shifts' 161 30254 '31P chemical shifts' 22 30254 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2019-09-16 2017-02-26 update author 'update assignments' 30254 2 . . 2019-05-24 2017-02-26 update BMRB 'update entry citation' 30254 1 . . 2017-04-03 2017-02-26 original author 'original release' 30254 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30253 'DNA Duplexes containing m1A - A2-DNA structure' 30254 BMRB 30255 'DNA Duplexes containing m1A - A6-DNAm1A16 structure' 30254 PDB 5UZF 'BMRB Entry Tracking System' 30254 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30254 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/nar/gkx186 _Citation.PubMed_ID 28369571 _Citation.Full_citation . _Citation.Title ; Insights into Watson-Crick/Hoogsteen breathing dynamics and damage repair from the solution structure and dynamic ensemble of DNA duplexes containing m1A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 9 _Citation.Journal_ASTM NARHAD _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0389 _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 5586 _Citation.Page_last 5601 _Citation.Year 2017 _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 B. Sathyamoorthy B. . . . 30254 1 2 H. Shi H. . . . 30254 1 3 H. Zhou H. . . . 30254 1 4 Y. Xue Y. . . . 30254 1 5 A. Rangadurai A. . . . 30254 1 6 D. Merriman D. K. . . 30254 1 7 H. Al-Hashimi H. M. . . 30254 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30254 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*CP*GP*AP*TP*TP*TP*TP*TP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*AP*AP*AP*AP*AP*TP*CP*G)-3')" _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 entity_1 1 $entity_1 A A yes . . . . . . 30254 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30254 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30254 _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 ; CGATTTTTTGGC ; _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 12 _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 3659.387 _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 . DC . 30254 1 2 . DG . 30254 1 3 . DA . 30254 1 4 . DT . 30254 1 5 . DT . 30254 1 6 . DT . 30254 1 7 . DT . 30254 1 8 . DT . 30254 1 9 . DT . 30254 1 10 . DG . 30254 1 11 . DG . 30254 1 12 . DC . 30254 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 . DC 1 1 30254 1 . DG 2 2 30254 1 . DA 3 3 30254 1 . DT 4 4 30254 1 . DT 5 5 30254 1 . DT 6 6 30254 1 . DT 7 7 30254 1 . DT 8 8 30254 1 . DT 9 9 30254 1 . DG 10 10 30254 1 . DG 11 11 30254 1 . DC 12 12 30254 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30254 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCCAAAAAATCG ; _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 12 _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 3664.433 _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 . DG . 30254 2 2 . DC . 30254 2 3 . DC . 30254 2 4 . DA . 30254 2 5 . DA . 30254 2 6 . DA . 30254 2 7 . DA . 30254 2 8 . DA . 30254 2 9 . DA . 30254 2 10 . DT . 30254 2 11 . DC . 30254 2 12 . DG . 30254 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 . DG 1 1 30254 2 . DC 2 2 30254 2 . DC 3 3 30254 2 . DA 4 4 30254 2 . DA 5 5 30254 2 . DA 6 6 30254 2 . DA 7 7 30254 2 . DA 8 8 30254 2 . DA 9 9 30254 2 . DT 10 10 30254 2 . DC 11 11 30254 2 . DG 12 12 30254 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 30254 _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 organism . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30254 1 2 2 $entity_2 . 32630 organism . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30254 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 30254 _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' . . . . . . . . . . . . . . . . 30254 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30254 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30254 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "3.5 mM DNA (5'-D(*CP*GP*AP*TP*TP*TP*TP*TP*TP*GP*GP*C)-3'), 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 "DNA (5'-D(*CP*GP*AP*TP*TP*TP*TP*TP*TP*GP*GP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 3.5 . . mM 0.5 . . . 30254 1 2 "DNA (5'-D(*GP*CP*CP*AP*AP*AP*AP*AP*AP*TP*CP*G)-3')" 'natural abundance' 1 $assembly 2 $entity_2 . . 3.5 . . mM 0.5 . . . 30254 1 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 15 . . mM . . . . 30254 1 4 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 30254 1 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30254 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30254 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "3.5 mM DNA (5'-D(*GP*CP*CP*AP*AP*AP*AP*AP*AP*TP*CP*G)-3'), 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 "DNA (5'-D(*CP*GP*AP*TP*TP*TP*TP*TP*TP*GP*GP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 3.25 3 3.5 mM 0.25 . . . 30254 2 2 "DNA (5'-D(*GP*CP*CP*AP*AP*AP*AP*AP*AP*TP*CP*G)-3')" 'natural abundance' 1 $assembly 2 $entity_2 . . 3.25 3 3.5 mM 0.25 . . . 30254 2 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 15 . . mM . . . . 30254 2 4 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 30254 2 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30254 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30254 _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' 100 . mM 30254 1 pH 6.8 . pH 30254 1 pressure 1 . atm 30254 1 temperature 298 . K 30254 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 30254 _Sample_condition_list.ID 2 _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' 100 . mM 30254 2 pH 6.8 . pH 30254 2 pressure 1 . atm 30254 2 temperature 298 . K 30254 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30254 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30254 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30254 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30254 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version NMRFAM _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30254 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30254 2 . 'data analysis' 30254 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30254 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30254 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30254 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30254 _Software.ID 4 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30254 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30254 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30254 _Software.ID 5 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30254 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30254 5 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 30254 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30254 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _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 30254 _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 Varian INOVA . 800 . . . 30254 1 2 NMR_spectrometer_2 Bruker AvanceII . 600 . . . 30254 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 30254 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N SOFAST-HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30254 1 2 '2D 1H-13C SOFAST-HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30254 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30254 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30254 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30254 1 6 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30254 1 7 '2D 1H-31P HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30254 1 8 '2D 1H-13C TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30254 1 9 '2D 1H-13C TROSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30254 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 30254 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbons' . . . . ppm 14 external indirect 0.25144953 . . . . . 30254 1 H 1 TSP 'methyl protons' . . . . ppm -0.10 external direct 1 . . . . . 30254 1 N 15 TSP nitrogen . . . . ppm 155 external indirect 0.10136330 . . . . . 30254 1 P 31 'phosphoric acid (85%)' phosphorus . . . . ppm 0.10 external direct 1 . . . . . 30254 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_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 30254 _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 0.04 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err 0.04 _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N SOFAST-HMQC' . . . 30254 1 2 '2D 1H-13C SOFAST-HMQC' . . . 30254 1 3 '2D 1H-13C HSQC aliphatic' . . . 30254 1 4 '2D 1H-1H NOESY' . . . 30254 1 5 '2D 1H-1H TOCSY' . . . 30254 1 6 '2D DQF-COSY' . . . 30254 1 7 '2D 1H-31P HSQC' . . . 30254 1 8 '2D 1H-13C TROSY' . . . 30254 1 9 '2D 1H-13C TROSY' . . . 30254 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.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 DC H1' H 1 5.67 0.04 . 6 . . . . A 1 DC H1' . 30254 1 2 . 1 1 1 1 DC H2' H 1 2.32 0.04 . 6 . . . . A 1 DC H2' . 30254 1 3 . 1 1 1 1 DC H2'' H 1 1.8 0.04 . 6 . . . . A 1 DC H2'' . 30254 1 4 . 1 1 1 1 DC H4' H 1 4.01 0.04 . 6 . . . . A 1 DC H4' . 30254 1 5 . 1 1 1 1 DC H5 H 1 5.85 0.04 . 6 . . . . A 1 DC H5 . 30254 1 6 . 1 1 1 1 DC H6 H 1 7.56 0.04 . 6 . . . . A 1 DC H6 . 30254 1 7 . 1 1 1 1 DC C1' C 13 87.9 0.2 . 6 . . . . A 1 DC C1' . 30254 1 8 . 1 1 1 1 DC C2' C 13 40 0.2 . 6 . . . . A 1 DC C2' . 30254 1 9 . 1 1 1 1 DC C4' C 13 88.3 0.2 . 6 . . . . A 1 DC C4' . 30254 1 10 . 1 1 1 1 DC C5 C 13 99.8 0.2 . 6 . . . . A 1 DC C5 . 30254 1 11 . 1 1 1 1 DC C6 C 13 143.1 0.2 . 6 . . . . A 1 DC C6 . 30254 1 12 . 1 1 2 2 DG H1 H 1 12.82 0.04 . 6 . . . . A 2 DG H1 . 30254 1 13 . 1 1 2 2 DG H1' H 1 5.49 0.04 . 6 . . . . A 2 DG H1' . 30254 1 14 . 1 1 2 2 DG H2' H 1 2.78 0.04 . 6 . . . . A 2 DG H2' . 30254 1 15 . 1 1 2 2 DG H2'' H 1 2.69 0.04 . 6 . . . . A 2 DG H2'' . 30254 1 16 . 1 1 2 2 DG H4' H 1 4.3 0.04 . 6 . . . . A 2 DG H4' . 30254 1 17 . 1 1 2 2 DG H8 H 1 7.91 0.04 . 6 . . . . A 2 DG H8 . 30254 1 18 . 1 1 2 2 DG C1' C 13 84 0.2 . 6 . . . . A 2 DG C1' . 30254 1 19 . 1 1 2 2 DG C2' C 13 39.9 0.2 . 6 . . . . A 2 DG C2' . 30254 1 20 . 1 1 2 2 DG C4' C 13 87.4 0.2 . 6 . . . . A 2 DG C4' . 30254 1 21 . 1 1 2 2 DG C8 C 13 138.2 0.2 . 6 . . . . A 2 DG C8 . 30254 1 22 . 1 1 2 2 DG N1 N 15 147.3 0.2 . 6 . . . . A 2 DG N1 . 30254 1 23 . 1 1 2 2 DG P P 31 -0.39 0.04 . 6 . . . . A 2 DG P . 30254 1 24 . 1 1 3 3 DA H1' H 1 6.3 0.04 . 6 . . . . A 3 DA H1' . 30254 1 25 . 1 1 3 3 DA H2 H 1 7.83 0.04 . 6 . . . . A 3 DA H2 . 30254 1 26 . 1 1 3 3 DA H2' H 1 2.97 0.04 . 6 . . . . A 3 DA H2' . 30254 1 27 . 1 1 3 3 DA H2'' H 1 2.68 0.04 . 6 . . . . A 3 DA H2'' . 30254 1 28 . 1 1 3 3 DA H4' H 1 4.49 0.04 . 6 . . . . A 3 DA H4' . 30254 1 29 . 1 1 3 3 DA H8 H 1 8.24 0.04 . 6 . . . . A 3 DA H8 . 30254 1 30 . 1 1 3 3 DA C1' C 13 85 0.2 . 6 . . . . A 3 DA C1' . 30254 1 31 . 1 1 3 3 DA C2 C 13 155 0.2 . 6 . . . . A 3 DA C2 . 30254 1 32 . 1 1 3 3 DA C2' C 13 41.3 0.2 . 6 . . . . A 3 DA C2' . 30254 1 33 . 1 1 3 3 DA C4' C 13 87.8 0.2 . 6 . . . . A 3 DA C4' . 30254 1 34 . 1 1 3 3 DA C8 C 13 141.5 0.2 . 6 . . . . A 3 DA C8 . 30254 1 35 . 1 1 3 3 DA P P 31 -0.45 0.04 . 6 . . . . A 3 DA P . 30254 1 36 . 1 1 4 4 DT H1' H 1 5.94 0.04 . 6 . . . . A 4 DT H1' . 30254 1 37 . 1 1 4 4 DT H2' H 1 2.6 0.04 . 6 . . . . A 4 DT H2' . 30254 1 38 . 1 1 4 4 DT H2'' H 1 2.02 0.04 . 6 . . . . A 4 DT H2'' . 30254 1 39 . 1 1 4 4 DT H3 H 1 13.77 0.04 . 6 . . . . A 4 DT H3 . 30254 1 40 . 1 1 4 4 DT H4' H 1 4.21 0.04 . 6 . . . . A 4 DT H4' . 30254 1 41 . 1 1 4 4 DT H6 H 1 7.14 0.04 . 6 . . . . A 4 DT H6 . 30254 1 42 . 1 1 4 4 DT H71 H 1 1.34 0.04 . 6 . . . . A 4 DT H71 . 30254 1 43 . 1 1 4 4 DT H72 H 1 1.34 0.04 . 6 . . . . A 4 DT H72 . 30254 1 44 . 1 1 4 4 DT H73 H 1 1.34 0.04 . 6 . . . . A 4 DT H73 . 30254 1 45 . 1 1 4 4 DT C1' C 13 84.8 0.2 . 6 . . . . A 4 DT C1' . 30254 1 46 . 1 1 4 4 DT C2' C 13 39.1 0.2 . 6 . . . . A 4 DT C2' . 30254 1 47 . 1 1 4 4 DT C4' C 13 85.4 0.2 . 6 . . . . A 4 DT C4' . 30254 1 48 . 1 1 4 4 DT C6 C 13 138.4 0.2 . 6 . . . . A 4 DT C6 . 30254 1 49 . 1 1 4 4 DT C7 C 13 14 0.2 . 6 . . . . A 4 DT C7 . 30254 1 50 . 1 1 4 4 DT N3 N 15 159.3 0.2 . 6 . . . . A 4 DT N3 . 30254 1 51 . 1 1 4 4 DT P P 31 -0.85 0.04 . 6 . . . . A 4 DT P . 30254 1 52 . 1 1 5 5 DT H1' H 1 6.17 0.04 . 6 . . . . A 5 DT H1' . 30254 1 53 . 1 1 5 5 DT H2' H 1 2.65 0.04 . 6 . . . . A 5 DT H2' . 30254 1 54 . 1 1 5 5 DT H2'' H 1 2.23 0.04 . 6 . . . . A 5 DT H2'' . 30254 1 55 . 1 1 5 5 DT H3 H 1 14.06 0.04 . 6 . . . . A 5 DT H3 . 30254 1 56 . 1 1 5 5 DT H4' H 1 4.24 0.04 . 6 . . . . A 5 DT H4' . 30254 1 57 . 1 1 5 5 DT H6 H 1 7.42 0.04 . 6 . . . . A 5 DT H6 . 30254 1 58 . 1 1 5 5 DT H71 H 1 1.51 0.04 . 6 . . . . A 5 DT H71 . 30254 1 59 . 1 1 5 5 DT H72 H 1 1.51 0.04 . 6 . . . . A 5 DT H72 . 30254 1 60 . 1 1 5 5 DT H73 H 1 1.51 0.04 . 6 . . . . A 5 DT H73 . 30254 1 61 . 1 1 5 5 DT C1' C 13 85.2 0.2 . 6 . . . . A 5 DT C1' . 30254 1 62 . 1 1 5 5 DT C2' C 13 39 0.2 . 6 . . . . A 5 DT C2' . 30254 1 63 . 1 1 5 5 DT C4' C 13 85.9 0.2 . 6 . . . . A 5 DT C4' . 30254 1 64 . 1 1 5 5 DT C6 C 13 140.2 0.2 . 6 . . . . A 5 DT C6 . 30254 1 65 . 1 1 5 5 DT C7 C 13 14.4 0.2 . 6 . . . . A 5 DT C7 . 30254 1 66 . 1 1 5 5 DT N3 N 15 159.9 0.2 . 6 . . . . A 5 DT N3 . 30254 1 67 . 1 1 5 5 DT P P 31 -0.78 0.04 . 6 . . . . A 5 DT P . 30254 1 68 . 1 1 6 6 DT H1' H 1 6.17 0.04 . 6 . . . . A 6 DT H1' . 30254 1 69 . 1 1 6 6 DT H2' H 1 2.64 0.04 . 6 . . . . A 6 DT H2' . 30254 1 70 . 1 1 6 6 DT H2'' H 1 2.22 0.04 . 6 . . . . A 6 DT H2'' . 30254 1 71 . 1 1 6 6 DT H3 H 1 13.99 0.04 . 6 . . . . A 6 DT H3 . 30254 1 72 . 1 1 6 6 DT H4' H 1 4.21 0.04 . 6 . . . . A 6 DT H4' . 30254 1 73 . 1 1 6 6 DT H6 H 1 7.44 0.04 . 6 . . . . A 6 DT H6 . 30254 1 74 . 1 1 6 6 DT H71 H 1 1.59 0.04 . 6 . . . . A 6 DT H71 . 30254 1 75 . 1 1 6 6 DT H72 H 1 1.59 0.04 . 6 . . . . A 6 DT H72 . 30254 1 76 . 1 1 6 6 DT H73 H 1 1.59 0.04 . 6 . . . . A 6 DT H73 . 30254 1 77 . 1 1 6 6 DT C1' C 13 85.3 0.2 . 6 . . . . A 6 DT C1' . 30254 1 78 . 1 1 6 6 DT C2' C 13 39 0.2 . 6 . . . . A 6 DT C2' . 30254 1 79 . 1 1 6 6 DT C4' C 13 86 0.2 . 6 . . . . A 6 DT C4' . 30254 1 80 . 1 1 6 6 DT C6 C 13 140.3 0.2 . 6 . . . . A 6 DT C6 . 30254 1 81 . 1 1 6 6 DT C7 C 13 14.4 0.2 . 6 . . . . A 6 DT C7 . 30254 1 82 . 1 1 6 6 DT N3 N 15 159.9 0.2 . 6 . . . . A 6 DT N3 . 30254 1 83 . 1 1 6 6 DT P P 31 -0.84 0.04 . 6 . . . . A 6 DT P . 30254 1 84 . 1 1 7 7 DT H1' H 1 6.13 0.04 . 6 . . . . A 7 DT H1' . 30254 1 85 . 1 1 7 7 DT H2' H 1 2.67 0.04 . 6 . . . . A 7 DT H2' . 30254 1 86 . 1 1 7 7 DT H2'' H 1 2.2 0.04 . 6 . . . . A 7 DT H2'' . 30254 1 87 . 1 1 7 7 DT H3 H 1 13.82 0.04 . 6 . . . . A 7 DT H3 . 30254 1 88 . 1 1 7 7 DT H4' H 1 4.23 0.04 . 6 . . . . A 7 DT H4' . 30254 1 89 . 1 1 7 7 DT H6 H 1 7.43 0.04 . 6 . . . . A 7 DT H6 . 30254 1 90 . 1 1 7 7 DT H71 H 1 1.57 0.04 . 6 . . . . A 7 DT H71 . 30254 1 91 . 1 1 7 7 DT H72 H 1 1.57 0.04 . 6 . . . . A 7 DT H72 . 30254 1 92 . 1 1 7 7 DT H73 H 1 1.57 0.04 . 6 . . . . A 7 DT H73 . 30254 1 93 . 1 1 7 7 DT C1' C 13 85.2 0.2 . 6 . . . . A 7 DT C1' . 30254 1 94 . 1 1 7 7 DT C2' C 13 39 0.2 . 6 . . . . A 7 DT C2' . 30254 1 95 . 1 1 7 7 DT C4' C 13 86 0.2 . 6 . . . . A 7 DT C4' . 30254 1 96 . 1 1 7 7 DT C6 C 13 140.2 0.2 . 6 . . . . A 7 DT C6 . 30254 1 97 . 1 1 7 7 DT C7 C 13 14.4 0.2 . 6 . . . . A 7 DT C7 . 30254 1 98 . 1 1 7 7 DT N3 N 15 159.6 0.2 . 6 . . . . A 7 DT N3 . 30254 1 99 . 1 1 7 7 DT P P 31 -0.73 0.04 . 6 . . . . A 7 DT P . 30254 1 100 . 1 1 8 8 DT H1' H 1 6.06 0.04 . 6 . . . . A 8 DT H1' . 30254 1 101 . 1 1 8 8 DT H2' H 1 2.59 0.04 . 6 . . . . A 8 DT H2' . 30254 1 102 . 1 1 8 8 DT H2'' H 1 2.11 0.04 . 6 . . . . A 8 DT H2'' . 30254 1 103 . 1 1 8 8 DT H3 H 1 13.77 0.04 . 6 . . . . A 8 DT H3 . 30254 1 104 . 1 1 8 8 DT H4' H 1 4.18 0.04 . 6 . . . . A 8 DT H4' . 30254 1 105 . 1 1 8 8 DT H6 H 1 7.42 0.04 . 6 . . . . A 8 DT H6 . 30254 1 106 . 1 1 8 8 DT H71 H 1 1.61 0.04 . 6 . . . . A 8 DT H71 . 30254 1 107 . 1 1 8 8 DT H72 H 1 1.61 0.04 . 6 . . . . A 8 DT H72 . 30254 1 108 . 1 1 8 8 DT H73 H 1 1.61 0.04 . 6 . . . . A 8 DT H73 . 30254 1 109 . 1 1 8 8 DT C1' C 13 85.2 0.2 . 6 . . . . A 8 DT C1' . 30254 1 110 . 1 1 8 8 DT C2' C 13 38.8 0.2 . 6 . . . . A 8 DT C2' . 30254 1 111 . 1 1 8 8 DT C4' C 13 85.8 0.2 . 6 . . . . A 8 DT C4' . 30254 1 112 . 1 1 8 8 DT C6 C 13 140.2 0.2 . 6 . . . . A 8 DT C6 . 30254 1 113 . 1 1 8 8 DT C7 C 13 14.5 0.2 . 6 . . . . A 8 DT C7 . 30254 1 114 . 1 1 8 8 DT N3 N 15 159.4 0.2 . 6 . . . . A 8 DT N3 . 30254 1 115 . 1 1 8 8 DT P P 31 -0.7 0.04 . 6 . . . . A 8 DT P . 30254 1 116 . 1 1 9 9 DT H1' H 1 5.74 0.04 . 6 . . . . A 9 DT H1' . 30254 1 117 . 1 1 9 9 DT H2' H 1 2.36 0.04 . 6 . . . . A 9 DT H2' . 30254 1 118 . 1 1 9 9 DT H2'' H 1 1.97 0.04 . 6 . . . . A 9 DT H2'' . 30254 1 119 . 1 1 9 9 DT H3 H 1 13.74 0.04 . 6 . . . . A 9 DT H3 . 30254 1 120 . 1 1 9 9 DT H4' H 1 4.08 0.04 . 6 . . . . A 9 DT H4' . 30254 1 121 . 1 1 9 9 DT H6 H 1 7.23 0.04 . 6 . . . . A 9 DT H6 . 30254 1 122 . 1 1 9 9 DT H71 H 1 1.64 0.04 . 6 . . . . A 9 DT H71 . 30254 1 123 . 1 1 9 9 DT H72 H 1 1.64 0.04 . 6 . . . . A 9 DT H72 . 30254 1 124 . 1 1 9 9 DT H73 H 1 1.64 0.04 . 6 . . . . A 9 DT H73 . 30254 1 125 . 1 1 9 9 DT C1' C 13 85 0.2 . 6 . . . . A 9 DT C1' . 30254 1 126 . 1 1 9 9 DT C2' C 13 39.1 0.2 . 6 . . . . A 9 DT C2' . 30254 1 127 . 1 1 9 9 DT C4' C 13 85.3 0.2 . 6 . . . . A 9 DT C4' . 30254 1 128 . 1 1 9 9 DT C6 C 13 139.6 0.2 . 6 . . . . A 9 DT C6 . 30254 1 129 . 1 1 9 9 DT C7 C 13 14.6 0.2 . 6 . . . . A 9 DT C7 . 30254 1 130 . 1 1 9 9 DT N3 N 15 159.1 0.2 . 6 . . . . A 9 DT N3 . 30254 1 131 . 1 1 9 9 DT P P 31 -0.7 0.04 . 6 . . . . A 9 DT P . 30254 1 132 . 1 1 10 10 DG H1 H 1 12.84 0.04 . 6 . . . . A 10 DG H1 . 30254 1 133 . 1 1 10 10 DG H1' H 1 5.57 0.04 . 6 . . . . A 10 DG H1' . 30254 1 134 . 1 1 10 10 DG H2' H 1 2.68 0.04 . 6 . . . . A 10 DG H2' . 30254 1 135 . 1 1 10 10 DG H4' H 1 4.31 0.04 . 6 . . . . A 10 DG H4' . 30254 1 136 . 1 1 10 10 DG H8 H 1 7.84 0.04 . 6 . . . . A 10 DG H8 . 30254 1 137 . 1 1 10 10 DG C1' C 13 84.1 0.2 . 6 . . . . A 10 DG C1' . 30254 1 138 . 1 1 10 10 DG C2' C 13 40.2 0.2 . 6 . . . . A 10 DG C2' . 30254 1 139 . 1 1 10 10 DG C4' C 13 87.7 0.2 . 6 . . . . A 10 DG C4' . 30254 1 140 . 1 1 10 10 DG C8 C 13 138.5 0.2 . 6 . . . . A 10 DG C8 . 30254 1 141 . 1 1 10 10 DG N1 N 15 147.2 0.2 . 6 . . . . A 10 DG N1 . 30254 1 142 . 1 1 10 10 DG P P 31 -0.48 0.04 . 6 . . . . A 10 DG P . 30254 1 143 . 1 1 11 11 DG H1 H 1 13.06 0.04 . 6 . . . . A 11 DG H1 . 30254 1 144 . 1 1 11 11 DG H1' H 1 5.94 0.04 . 6 . . . . A 11 DG H1' . 30254 1 145 . 1 1 11 11 DG H2' H 1 2.69 0.04 . 6 . . . . A 11 DG H2' . 30254 1 146 . 1 1 11 11 DG H2'' H 1 2.51 0.04 . 6 . . . . A 11 DG H2'' . 30254 1 147 . 1 1 11 11 DG H4' H 1 4.34 0.04 . 6 . . . . A 11 DG H4' . 30254 1 148 . 1 1 11 11 DG H8 H 1 7.73 0.04 . 6 . . . . A 11 DG H8 . 30254 1 149 . 1 1 11 11 DG C1' C 13 84.9 0.2 . 6 . . . . A 11 DG C1' . 30254 1 150 . 1 1 11 11 DG C2' C 13 41.1 0.2 . 6 . . . . A 11 DG C2' . 30254 1 151 . 1 1 11 11 DG C4' C 13 86.9 0.2 . 6 . . . . A 11 DG C4' . 30254 1 152 . 1 1 11 11 DG C8 C 13 137.5 0.2 . 6 . . . . A 11 DG C8 . 30254 1 153 . 1 1 11 11 DG N1 N 15 147.4 0.2 . 6 . . . . A 11 DG N1 . 30254 1 154 . 1 1 11 11 DG P P 31 -0.22 0.04 . 6 . . . . A 11 DG P . 30254 1 155 . 1 1 12 12 DC H1' H 1 6.15 0.04 . 6 . . . . A 12 DC H1' . 30254 1 156 . 1 1 12 12 DC H2' H 1 2.14 0.04 . 6 . . . . A 12 DC H2' . 30254 1 157 . 1 1 12 12 DC H4' H 1 3.99 0.04 . 6 . . . . A 12 DC H4' . 30254 1 158 . 1 1 12 12 DC H5 H 1 5.41 0.04 . 6 . . . . A 12 DC H5 . 30254 1 159 . 1 1 12 12 DC H6 H 1 7.41 0.04 . 6 . . . . A 12 DC H6 . 30254 1 160 . 1 1 12 12 DC C1' C 13 86.5 0.2 . 6 . . . . A 12 DC C1' . 30254 1 161 . 1 1 12 12 DC C2' C 13 41.6 0.2 . 6 . . . . A 12 DC C2' . 30254 1 162 . 1 1 12 12 DC C4' C 13 86.6 0.2 . 6 . . . . A 12 DC C4' . 30254 1 163 . 1 1 12 12 DC C5 C 13 98.5 0.2 . 6 . . . . A 12 DC C5 . 30254 1 164 . 1 1 12 12 DC C6 C 13 143.2 0.2 . 6 . . . . A 12 DC C6 . 30254 1 165 . 1 1 12 12 DC P P 31 -0.41 0.04 . 6 . . . . A 12 DC P . 30254 1 166 . 2 2 1 1 DG H1' H 1 5.97 0.04 . 6 . . . . B 13 DG H1' . 30254 1 167 . 2 2 1 1 DG H2' H 1 2.75 0.04 . 6 . . . . B 13 DG H2' . 30254 1 168 . 2 2 1 1 DG H2'' H 1 2.62 0.04 . 6 . . . . B 13 DG H2'' . 30254 1 169 . 2 2 1 1 DG H4' H 1 4.22 0.04 . 6 . . . . B 13 DG H4' . 30254 1 170 . 2 2 1 1 DG H8 H 1 7.95 0.04 . 6 . . . . B 13 DG H8 . 30254 1 171 . 2 2 1 1 DG C1' C 13 85.3 0.2 . 6 . . . . B 13 DG C1' . 30254 1 172 . 2 2 1 1 DG C2' C 13 40.3 0.2 . 6 . . . . B 13 DG C2' . 30254 1 173 . 2 2 1 1 DG C4' C 13 89.1 0.2 . 6 . . . . B 13 DG C4' . 30254 1 174 . 2 2 1 1 DG C8 C 13 138.8 0.2 . 6 . . . . B 13 DG C8 . 30254 1 175 . 2 2 2 2 DC H1' H 1 6.02 0.04 . 6 . . . . B 14 DC H1' . 30254 1 176 . 2 2 2 2 DC H2' H 1 2.43 0.04 . 6 . . . . B 14 DC H2' . 30254 1 177 . 2 2 2 2 DC H2'' H 1 2.08 0.04 . 6 . . . . B 14 DC H2'' . 30254 1 178 . 2 2 2 2 DC H4' H 1 4.2 0.04 . 6 . . . . B 14 DC H4' . 30254 1 179 . 2 2 2 2 DC H5 H 1 5.37 0.04 . 6 . . . . B 14 DC H5 . 30254 1 180 . 2 2 2 2 DC H6 H 1 7.44 0.04 . 6 . . . . B 14 DC H6 . 30254 1 181 . 2 2 2 2 DC C1' C 13 86.7 0.2 . 6 . . . . B 14 DC C1' . 30254 1 182 . 2 2 2 2 DC C2' C 13 39.7 0.2 . 6 . . . . B 14 DC C2' . 30254 1 183 . 2 2 2 2 DC C4' C 13 86.1 0.2 . 6 . . . . B 14 DC C4' . 30254 1 184 . 2 2 2 2 DC C5 C 13 98.9 0.2 . 6 . . . . B 14 DC C5 . 30254 1 185 . 2 2 2 2 DC C6 C 13 142.8 0.2 . 6 . . . . B 14 DC C6 . 30254 1 186 . 2 2 2 2 DC P P 31 -0.61 0.04 . 6 . . . . B 14 DC P . 30254 1 187 . 2 2 3 3 DC H1' H 1 5.24 0.04 . 6 . . . . B 15 DC H1' . 30254 1 188 . 2 2 3 3 DC H2' H 1 2.18 0.04 . 6 . . . . B 15 DC H2' . 30254 1 189 . 2 2 3 3 DC H2'' H 1 1.9 0.04 . 6 . . . . B 15 DC H2'' . 30254 1 190 . 2 2 3 3 DC H4' H 1 4.01 0.04 . 6 . . . . B 15 DC H4' . 30254 1 191 . 2 2 3 3 DC H5 H 1 5.61 0.04 . 6 . . . . B 15 DC H5 . 30254 1 192 . 2 2 3 3 DC H6 H 1 7.41 0.04 . 6 . . . . B 15 DC H6 . 30254 1 193 . 2 2 3 3 DC C1' C 13 86.3 0.2 . 6 . . . . B 15 DC C1' . 30254 1 194 . 2 2 3 3 DC C2' C 13 39.3 0.2 . 6 . . . . B 15 DC C2' . 30254 1 195 . 2 2 3 3 DC C4' C 13 85.7 0.2 . 6 . . . . B 15 DC C4' . 30254 1 196 . 2 2 3 3 DC C5 C 13 99 0.2 . 6 . . . . B 15 DC C5 . 30254 1 197 . 2 2 3 3 DC C6 C 13 143.2 0.2 . 6 . . . . B 15 DC C6 . 30254 1 198 . 2 2 3 3 DC P P 31 -0.54 0.04 . 6 . . . . B 15 DC P . 30254 1 199 . 2 2 4 4 DA H1' H 1 5.68 0.04 . 6 . . . . B 16 DA H1' . 30254 1 200 . 2 2 4 4 DA H2 H 1 7.18 0.04 . 6 . . . . B 16 DA H2 . 30254 1 201 . 2 2 4 4 DA H2' H 1 2.75 0.04 . 6 . . . . B 16 DA H2' . 30254 1 202 . 2 2 4 4 DA H2'' H 1 2.67 0.04 . 6 . . . . B 16 DA H2'' . 30254 1 203 . 2 2 4 4 DA H4' H 1 4.31 0.04 . 6 . . . . B 16 DA H4' . 30254 1 204 . 2 2 4 4 DA H8 H 1 8.15 0.04 . 6 . . . . B 16 DA H8 . 30254 1 205 . 2 2 4 4 DA C1' C 13 84.5 0.2 . 6 . . . . B 16 DA C1' . 30254 1 206 . 2 2 4 4 DA C2 C 13 154.2 0.2 . 6 . . . . B 16 DA C2 . 30254 1 207 . 2 2 4 4 DA C2' C 13 40.1 0.2 . 6 . . . . B 16 DA C2' . 30254 1 208 . 2 2 4 4 DA C4' C 13 87.7 0.2 . 6 . . . . B 16 DA C4' . 30254 1 209 . 2 2 4 4 DA C8 C 13 141.5 0.2 . 6 . . . . B 16 DA C8 . 30254 1 210 . 2 2 4 4 DA P P 31 -0.24 0.04 . 6 . . . . B 16 DA P . 30254 1 211 . 2 2 5 5 DA H1' H 1 5.66 0.04 . 6 . . . . B 17 DA H1' . 30254 1 212 . 2 2 5 5 DA H2 H 1 6.95 0.04 . 6 . . . . B 17 DA H2 . 30254 1 213 . 2 2 5 5 DA H2' H 1 2.72 0.04 . 6 . . . . B 17 DA H2' . 30254 1 214 . 2 2 5 5 DA H2'' H 1 2.51 0.04 . 6 . . . . B 17 DA H2'' . 30254 1 215 . 2 2 5 5 DA H4' H 1 4.34 0.04 . 6 . . . . B 17 DA H4' . 30254 1 216 . 2 2 5 5 DA H8 H 1 8.02 0.04 . 6 . . . . B 17 DA H8 . 30254 1 217 . 2 2 5 5 DA C1' C 13 84 0.2 . 6 . . . . B 17 DA C1' . 30254 1 218 . 2 2 5 5 DA C2 C 13 153.7 0.2 . 6 . . . . B 17 DA C2 . 30254 1 219 . 2 2 5 5 DA C2' C 13 40.8 0.2 . 6 . . . . B 17 DA C2' . 30254 1 220 . 2 2 5 5 DA C4' C 13 87.1 0.2 . 6 . . . . B 17 DA C4' . 30254 1 221 . 2 2 5 5 DA C8 C 13 140.9 0.2 . 6 . . . . B 17 DA C8 . 30254 1 222 . 2 2 5 5 DA P P 31 -0.62 0.04 . 6 . . . . B 17 DA P . 30254 1 223 . 2 2 6 6 DA H1' H 1 5.71 0.04 . 6 . . . . B 18 DA H1' . 30254 1 224 . 2 2 6 6 DA H2 H 1 6.87 0.04 . 6 . . . . B 18 DA H2 . 30254 1 225 . 2 2 6 6 DA H2' H 1 2.77 0.04 . 6 . . . . B 18 DA H2' . 30254 1 226 . 2 2 6 6 DA H2'' H 1 2.46 0.04 . 6 . . . . B 18 DA H2'' . 30254 1 227 . 2 2 6 6 DA H4' H 1 4.35 0.04 . 6 . . . . B 18 DA H4' . 30254 1 228 . 2 2 6 6 DA H8 H 1 7.93 0.04 . 6 . . . . B 18 DA H8 . 30254 1 229 . 2 2 6 6 DA C1' C 13 84.2 0.2 . 6 . . . . B 18 DA C1' . 30254 1 230 . 2 2 6 6 DA C2 C 13 153.5 0.2 . 6 . . . . B 18 DA C2 . 30254 1 231 . 2 2 6 6 DA C2' C 13 41.3 0.2 . 6 . . . . B 18 DA C2' . 30254 1 232 . 2 2 6 6 DA C4' C 13 87.1 0.2 . 6 . . . . B 18 DA C4' . 30254 1 233 . 2 2 6 6 DA C8 C 13 140.9 0.2 . 6 . . . . B 18 DA C8 . 30254 1 234 . 2 2 6 6 DA P P 31 -0.64 0.04 . 6 . . . . B 18 DA P . 30254 1 235 . 2 2 7 7 DA H1' H 1 5.8 0.04 . 6 . . . . B 19 DA H1' . 30254 1 236 . 2 2 7 7 DA H2 H 1 6.88 0.04 . 6 . . . . B 19 DA H2 . 30254 1 237 . 2 2 7 7 DA H2' H 1 2.86 0.04 . 6 . . . . B 19 DA H2' . 30254 1 238 . 2 2 7 7 DA H2'' H 1 2.44 0.04 . 6 . . . . B 19 DA H2'' . 30254 1 239 . 2 2 7 7 DA H4' H 1 4.36 0.04 . 6 . . . . B 19 DA H4' . 30254 1 240 . 2 2 7 7 DA H8 H 1 7.88 0.04 . 6 . . . . B 19 DA H8 . 30254 1 241 . 2 2 7 7 DA C1' C 13 84.2 0.2 . 6 . . . . B 19 DA C1' . 30254 1 242 . 2 2 7 7 DA C2 C 13 153.4 0.2 . 6 . . . . B 19 DA C2 . 30254 1 243 . 2 2 7 7 DA C2' C 13 41.7 0.2 . 6 . . . . B 19 DA C2' . 30254 1 244 . 2 2 7 7 DA C4' C 13 87 0.2 . 6 . . . . B 19 DA C4' . 30254 1 245 . 2 2 7 7 DA C8 C 13 140.8 0.2 . 6 . . . . B 19 DA C8 . 30254 1 246 . 2 2 7 7 DA P P 31 -0.74 0.04 . 6 . . . . B 19 DA P . 30254 1 247 . 2 2 8 8 DA H1' H 1 5.87 0.04 . 6 . . . . B 20 DA H1' . 30254 1 248 . 2 2 8 8 DA H2 H 1 6.97 0.04 . 6 . . . . B 20 DA H2 . 30254 1 249 . 2 2 8 8 DA H2' H 1 2.88 0.04 . 6 . . . . B 20 DA H2' . 30254 1 250 . 2 2 8 8 DA H2'' H 1 2.46 0.04 . 6 . . . . B 20 DA H2'' . 30254 1 251 . 2 2 8 8 DA H4' H 1 4.41 0.04 . 6 . . . . B 20 DA H4' . 30254 1 252 . 2 2 8 8 DA H8 H 1 7.86 0.04 . 6 . . . . B 20 DA H8 . 30254 1 253 . 2 2 8 8 DA C1' C 13 84 0.2 . 6 . . . . B 20 DA C1' . 30254 1 254 . 2 2 8 8 DA C2 C 13 153.3 0.2 . 6 . . . . B 20 DA C2 . 30254 1 255 . 2 2 8 8 DA C2' C 13 41.9 0.2 . 6 . . . . B 20 DA C2' . 30254 1 256 . 2 2 8 8 DA C4' C 13 86.8 0.2 . 6 . . . . B 20 DA C4' . 30254 1 257 . 2 2 8 8 DA C8 C 13 140.7 0.2 . 6 . . . . B 20 DA C8 . 30254 1 258 . 2 2 8 8 DA P P 31 -0.78 0.04 . 6 . . . . B 20 DA P . 30254 1 259 . 2 2 9 9 DA H1' H 1 6.05 0.04 . 6 . . . . B 21 DA H1' . 30254 1 260 . 2 2 9 9 DA H2 H 1 7.61 0.04 . 6 . . . . B 21 DA H2 . 30254 1 261 . 2 2 9 9 DA H2' H 1 2.86 0.04 . 6 . . . . B 21 DA H2' . 30254 1 262 . 2 2 9 9 DA H2'' H 1 2.43 0.04 . 6 . . . . B 21 DA H2'' . 30254 1 263 . 2 2 9 9 DA H4' H 1 4.43 0.04 . 6 . . . . B 21 DA H4' . 30254 1 264 . 2 2 9 9 DA H8 H 1 7.93 0.04 . 6 . . . . B 21 DA H8 . 30254 1 265 . 2 2 9 9 DA C1' C 13 84.6 0.2 . 6 . . . . B 21 DA C1' . 30254 1 266 . 2 2 9 9 DA C2 C 13 154.5 0.2 . 6 . . . . B 21 DA C2 . 30254 1 267 . 2 2 9 9 DA C2' C 13 41.9 0.2 . 6 . . . . B 21 DA C2' . 30254 1 268 . 2 2 9 9 DA C4' C 13 86.8 0.2 . 6 . . . . B 21 DA C4' . 30254 1 269 . 2 2 9 9 DA C8 C 13 141 0.2 . 6 . . . . B 21 DA C8 . 30254 1 270 . 2 2 9 9 DA P P 31 -0.7 0.04 . 6 . . . . B 21 DA P . 30254 1 271 . 2 2 10 10 DT H1' H 1 5.89 0.04 . 6 . . . . B 22 DT H1' . 30254 1 272 . 2 2 10 10 DT H2' H 1 2.42 0.04 . 6 . . . . B 22 DT H2' . 30254 1 273 . 2 2 10 10 DT H2'' H 1 1.91 0.04 . 6 . . . . B 22 DT H2'' . 30254 1 274 . 2 2 10 10 DT H3 H 1 13.61 0.04 . 6 . . . . B 22 DT H3 . 30254 1 275 . 2 2 10 10 DT H4' H 1 4.18 0.04 . 6 . . . . B 22 DT H4' . 30254 1 276 . 2 2 10 10 DT H6 H 1 7.02 0.04 . 6 . . . . B 22 DT H6 . 30254 1 277 . 2 2 10 10 DT H71 H 1 1.16 0.04 . 6 . . . . B 22 DT H71 . 30254 1 278 . 2 2 10 10 DT H72 H 1 1.16 0.04 . 6 . . . . B 22 DT H72 . 30254 1 279 . 2 2 10 10 DT H73 H 1 1.16 0.04 . 6 . . . . B 22 DT H73 . 30254 1 280 . 2 2 10 10 DT C1' C 13 84.9 0.2 . 6 . . . . B 22 DT C1' . 30254 1 281 . 2 2 10 10 DT C2' C 13 39.5 0.2 . 6 . . . . B 22 DT C2' . 30254 1 282 . 2 2 10 10 DT C4' C 13 85.1 0.2 . 6 . . . . B 22 DT C4' . 30254 1 283 . 2 2 10 10 DT C6 C 13 138.5 0.2 . 6 . . . . B 22 DT C6 . 30254 1 284 . 2 2 10 10 DT C7 C 13 13.9 0.2 . 6 . . . . B 22 DT C7 . 30254 1 285 . 2 2 10 10 DT N3 N 15 159.3 0.2 . 6 . . . . B 22 DT N3 . 30254 1 286 . 2 2 10 10 DT P P 31 -0.76 0.04 . 6 . . . . B 22 DT P . 30254 1 287 . 2 2 11 11 DC H1' H 1 5.71 0.04 . 6 . . . . B 23 DC H1' . 30254 1 288 . 2 2 11 11 DC H2' H 1 2.35 0.04 . 6 . . . . B 23 DC H2' . 30254 1 289 . 2 2 11 11 DC H2'' H 1 1.97 0.04 . 6 . . . . B 23 DC H2'' . 30254 1 290 . 2 2 11 11 DC H4' H 1 4.1 0.04 . 6 . . . . B 23 DC H4' . 30254 1 291 . 2 2 11 11 DC H5 H 1 5.57 0.04 . 6 . . . . B 23 DC H5 . 30254 1 292 . 2 2 11 11 DC H6 H 1 7.41 0.04 . 6 . . . . B 23 DC H6 . 30254 1 293 . 2 2 11 11 DC C1' C 13 86.4 0.2 . 6 . . . . B 23 DC C1' . 30254 1 294 . 2 2 11 11 DC C2' C 13 39.5 0.2 . 6 . . . . B 23 DC C2' . 30254 1 295 . 2 2 11 11 DC C4' C 13 85.5 0.2 . 6 . . . . B 23 DC C4' . 30254 1 296 . 2 2 11 11 DC C5 C 13 98.7 0.2 . 6 . . . . B 23 DC C5 . 30254 1 297 . 2 2 11 11 DC C6 C 13 143.8 0.2 . 6 . . . . B 23 DC C6 . 30254 1 298 . 2 2 11 11 DC P P 31 -0.58 0.04 . 6 . . . . B 23 DC P . 30254 1 299 . 2 2 12 12 DG H1' H 1 6.14 0.04 . 6 . . . . B 24 DG H1' . 30254 1 300 . 2 2 12 12 DG H2' H 1 2.59 0.04 . 6 . . . . B 24 DG H2' . 30254 1 301 . 2 2 12 12 DG H2'' H 1 2.34 0.04 . 6 . . . . B 24 DG H2'' . 30254 1 302 . 2 2 12 12 DG H4' H 1 4.17 0.04 . 6 . . . . B 24 DG H4' . 30254 1 303 . 2 2 12 12 DG H8 H 1 7.91 0.04 . 6 . . . . B 24 DG H8 . 30254 1 304 . 2 2 12 12 DG C1' C 13 84.7 0.2 . 6 . . . . B 24 DG C1' . 30254 1 305 . 2 2 12 12 DG C2' C 13 41.9 0.2 . 6 . . . . B 24 DG C2' . 30254 1 306 . 2 2 12 12 DG C4' C 13 88.1 0.2 . 6 . . . . B 24 DG C4' . 30254 1 307 . 2 2 12 12 DG C8 C 13 139.3 0.2 . 6 . . . . B 24 DG C8 . 30254 1 308 . 2 2 12 12 DG P P 31 -0.21 0.04 . 6 . . . . B 24 DG P . 30254 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 30254 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 C1H1'-H6 5.673 7.559 C1H1'-G2H8 5.673 7.917 C1H2"-H1' 2.317 5.667 C1H2"-H6 2.315 7.559 C1H2"-G2H8 2.316 7.914 C1H2'-H1' 1.792 5.668 C1H2'-H5 1.794 5.852 C1H2'-H6 1.794 7.559 C1H2'-G2H8 1.794 7.916 C1H4'-H1' 4.009 5.668 C1H5-H6 5.856 7.559 C1H6-G2H8 7.561 7.916 G2H1'-H8 5.485 7.915 G2H1'-A3H8 5.485 8.240 G2H2"-H1' 2.774 5.489 G2H2"-H8 2.773 7.916 G2H2"-A3H8 2.774 8.240 G2H2'-H1' 2.683 5.491 G2H2'-H8 2.683 7.915 G2H2'-A3H8 2.682 8.240 G2H4'-H1' 4.307 5.488 G2H8-A3H8 7.915 8.240 A3H1'-H8 6.298 8.240 A3H1'-T4H6 6.298 7.147 A3H2"-H1' 2.963 6.298 A3H2"-H8 2.962 8.240 A3H2"-T4H6 2.963 7.147 A3H2'-H1' 2.675 6.298 A3H2'-H8 2.666 8.240 A3H2'-T4H6 2.675 7.147 A3H4'-H1' 4.507 6.298 T4H1'-H6 5.940 7.147 T4H1'-T5H6 5.938 7.417 T4H2"-H1' 2.593 5.937 T4H2"-H6 2.593 7.147 T4H2"-T5H6 2.593 7.421 T4H2'-H1' 2.024 5.937 T4H2'-H6 2.024 7.147 T4H2'-T5H6 2.025 7.420 T4H4'-H1' 4.218 5.937 T4H5#-A3H1' 1.332 6.298 T4H5#-A3H2" 1.332 2.971 T4H5#-A3H2' 1.332 2.674 T4H5#-A3H8 1.332 8.240 T4H5#-H6 1.332 7.147 T4H6-A3H8 7.148 8.240 T4H6-T5H6 7.147 7.420 T5H1'-H6 6.158 7.416 T5H2"-H1' 2.648 6.167 T5H2"-H6 2.651 7.421 T5H2'-H1' 2.226 6.168 T5H2'-H6 2.221 7.423 T5H4'-H1' 4.245 6.168 T5H5#-T4H1' 1.511 5.937 T5H5#-T4H2" 1.511 2.599 T5H5#-T4H2' 1.511 2.024 T5H5#-T4H6 1.511 7.147 T5H5#-H6 1.511 7.420 T6H1'-H6 6.168 7.441 T6H4'-H1' 4.239 6.167 T6H5#-T5H2" 1.587 2.650 T6H5#-T5H2' 1.584 2.212 T6H5#-H6 1.597 7.439 T7H1'-H6 6.129 7.434 T7H1'-T8H6 6.130 7.418 T7H2"-H1' 2.653 6.126 T7H2'-H1' 2.197 6.126 T7H4'-H1' 4.232 6.126 T7H5#-T6H1' 1.573 6.168 T7H5#-T6H1' 1.587 6.168 T7H5#-T6H2" 1.570 2.637 T7H5#-T6H2' 1.572 2.223 T7H5#-H6 1.580 7.439 T8H1'-H6 6.060 7.420 T8H1'-T9H6 6.060 7.228 T8H2"-H1' 2.586 6.059 T8H2"-T9H6 2.586 7.227 T8H2'-H1' 2.110 6.059 T8H2'-H6 2.118 7.417 T8H2'-T9H6 2.110 7.227 T8H4'-H1' 4.191 6.059 T8H5#-T7H1' 1.605 6.126 T8H5#-T7H2" 1.599 2.659 T8H5#-T7H2' 1.598 2.201 T8H5#-H6 1.574 7.420 T9H1'-H6 5.739 7.227 T9H1'-G10H8 5.736 7.839 T9H2"-H1' 2.357 5.730 T9H2"-H6 2.356 7.227 T9H2"-G10H8 2.356 7.839 T9H2'-H1' 1.959 5.733 T9H2'-H6 1.959 7.227 T9H2'-G10H8 1.960 7.839 T9H4'-H1' 4.073 5.733 T9H5#-T8H1' 1.640 6.059 T9H5#-T8H2" 1.640 2.591 T9H5#-T8H2' 1.640 2.110 T9H5#-T8H6 1.637 7.419 T9H5#-H6 1.640 7.227 T9H6-T8H6 7.226 7.421 T9H6-G10H8 7.228 7.839 G10H1'-H8 5.565 7.839 G10H1'-G11H8 5.566 7.726 G10H2'-H1' 2.676 5.562 G10H2'-H8 2.669 7.839 G10H2'-G11H8 2.670 7.727 G10H4'-H1' 4.337 5.562 G11H1'-H8 5.937 7.726 G11H1'-C12H6 5.934 7.417 G11H2"-H1' 2.683 5.934 G11H2"-H8 2.684 7.726 G11H2"-C12H5 2.684 5.416 G11H2"-C12H6 2.684 7.413 G11H2'-H1' 2.507 5.934 G11H2'-H8 2.507 7.726 G11H2'-C12H5 2.507 5.416 G11H2'-C12H6 2.507 7.414 G11H4'-H1' 4.349 5.934 G11H8-G10H8 7.727 7.839 C12H1'-H6 6.143 7.414 C12H2'-H1' 2.140 6.144 C12H2'-H5 2.128 5.415 C12H4'-H1' 3.989 6.144 C12H5-G11H8 5.408 7.726 C12H5-H6 5.408 7.414 C12H6-G11H8 7.414 7.726 G13H1'-H8 5.969 7.951 G13H1'-C14H6 5.969 7.446 G13H2"-H1' 2.744 5.966 G13H2"-H8 2.745 7.950 G13H2"-C14H5 2.744 5.374 G13H2"-C14H6 2.744 7.446 G13H2'-H1' 2.615 5.966 G13H2'-H8 2.613 7.951 G13H2'-C14H5 2.614 5.374 G13H2'-C14H6 2.611 7.445 G13H4'-H1' 4.222 5.966 C14H1'-H6 6.016 7.446 C14H1'-C15H6 6.017 7.404 C14H2"-H1' 2.431 6.015 C14H2"-H6 2.430 7.446 C14H2"-C15H5 2.432 5.609 C14H2"-C15H6 2.432 7.407 C14H2'-H1' 2.082 6.016 C14H2'-H5 2.080 5.374 C14H2'-H6 2.081 7.446 C14H2'-C15H5 2.080 5.609 C14H2'-C15H6 2.082 7.407 C14H4'-H1' 4.208 6.015 C14H5-G13H8 5.362 7.951 C14H5-H6 5.362 7.447 C14H6-G13H8 7.449 7.951 C15H1'-H6 5.226 7.405 C15H1'-A16H8 5.226 8.150 C15H2"-H1' 2.179 5.249 C15H2"-H6 2.183 7.405 C15H2"-A16H8 2.179 8.150 C15H2'-H1' 1.893 5.243 C15H2'-H5 1.892 5.610 C15H2'-H6 1.895 7.405 C15H2'-A16H8 1.892 8.150 C15H4'-H1' 4.006 5.249 C15H5-C14H6 5.613 7.446 C15H5-H6 5.613 7.404 C15H6-A16H8 7.404 8.151 A16H1'-H8 5.679 8.150 A16H1'-A17H8 5.679 8.022 A16H2"-H1' 2.743 5.672 A16H2"-H8 2.742 8.150 A16H2"-A17H8 2.742 8.021 A16H2'-H1' 2.659 5.673 A16H2'-H8 2.658 8.150 A16H2'-A17H8 2.660 8.023 A17H1'-H8 5.663 8.023 A17H1'-A18H8 5.658 7.934 A17H2-A16H2 6.953 7.179 A17H2"-H1' 2.712 5.654 A17H2"-H8 2.715 8.022 A17H2'-H1' 2.514 5.654 A17H2'-H8 2.513 8.023 A17H2'-A18H8 2.515 7.935 A17H4'-H1' 4.363 5.655 A17H8-A16H8 8.022 8.150 A18H1'-H8 5.718 7.934 A18H1'-A19H8 5.718 7.878 A18H2"-H1' 2.772 5.708 A18H2"-A19H8 2.771 7.879 A18H2'-H1' 2.454 5.708 A18H2'-H8 2.460 7.935 A18H4'-H1' 4.372 5.709 A19H1'-H8 5.799 7.878 A19H1'-A20H8 5.799 7.860 A19H2"-H1' 2.849 5.793 A19H2"-H8 2.848 7.877 A19H2"-A20H8 2.850 7.859 A19H2'-H1' 2.431 5.793 A19H2'-H8 2.435 7.878 A19H2'-A20H8 2.436 7.861 A19H4'-H1' 4.384 5.793 A20H1'-H8 5.873 7.859 A20H1'-A21H8 5.873 7.936 A20H2-A21H2 6.965 7.606 A20H2"-H1' 2.881 5.868 A20H2"-H8 2.871 7.858 A20H2"-A21H8 2.876 7.936 A20H2'-H1' 2.464 5.868 A20H2'-H8 2.463 7.861 A20H4'-H1' 4.423 5.868 A21H1'-H8 6.051 7.936 A21H1'-T22H6 6.051 7.025 A21H2-A3H2 7.607 7.835 A21H2"-H1' 2.862 6.050 A21H2"-H8 2.864 7.935 A21H2"-T22H6 2.861 7.025 A21H2'-H1' 2.415 6.050 A21H2'-H8 2.424 7.936 A21H2'-T22H6 2.417 7.023 A21H4'-H1' 4.450 6.051 T22H1'-H6 5.885 7.025 T22H1'-C23H6 5.886 7.409 T22H2"-H1' 2.407 5.881 T22H2"-H6 2.402 7.025 T22H2"-C23H5 2.409 5.569 T22H2"-C23H6 2.405 7.407 T22H2'-H1' 1.915 5.881 T22H2'-H6 1.915 7.025 T22H2'-C23H5 1.916 5.569 T22H4'-H1' 4.181 5.882 T22H5#-A21H1' 1.157 6.050 T22H5#-A21H2" 1.157 2.869 T22H5#-A21H2' 1.158 2.415 T22H5#-A21H8 1.157 7.936 T22H5#-H6 1.157 7.025 T22H5#-C23H5 1.157 5.569 T22H6-A21H8 7.025 7.936 T22H6-C23H6 7.026 7.409 C23H1'-H6 5.710 7.409 C23H1'-G24H8 5.710 7.915 C23H2"-H1' 2.349 5.706 C23H2"-H5 2.350 5.569 C23H2"-H6 2.348 7.410 C23H2"-G24H8 2.347 7.917 C23H2'-H1' 1.966 5.706 C23H2'-H5 1.963 5.569 C23H2'-H6 1.965 7.410 C23H2'-G24H8 1.966 7.916 C23H4'-H1' 4.100 5.705 C23H5-T22H6 5.572 7.025 C23H5-H6 5.571 7.410 C23H6-G24H8 7.411 7.917 G24H1'-H8 6.142 7.916 G24H2"-H1' 2.588 6.143 G24H2"-H8 2.589 7.916 G24H2'-H1' 2.337 6.142 ; 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 . . H 1 H . . 22 ppm . . . 4.76 . . 30254 1 2 . . H 1 H . . 22 ppm . . . 4.76 . . 30254 1 stop_ save_