data_30253 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30253 _Entry.Title ; Insights into Watson-Crick/Hoogsteen Breathing Dynamics and Damage Repair from the Solution Structure and Dynamic Ensemble of DNA Duplexes containing m1A - A2-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 3.2.0.16 _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. . . . 30253 2 H. Shi H. . . . 30253 3 Y. Xue Y. . . . 30253 4 H. Al-Hashimi H. M. . . 30253 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30253 'DNA structure and dynamics' . 30253 'Damage recognition and repair' . 30253 'Hoogsteen base pairs' . 30253 N1-methyladenine . 30253 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30253 spectral_peak_list 1 30253 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 113 30253 '15N chemical shifts' 10 30253 '1H chemical shifts' 155 30253 '31P chemical shifts' 22 30253 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 . . 2019-05-24 2017-02-26 update BMRB 'update entry citation' 30253 1 . . 2017-04-03 2017-02-26 original author 'original release' 30253 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30254 'DNA Duplexes containing m1A - A6-DNA structure' 30253 BMRB 30255 'DNA Duplexes containing m1A - A6-DNAm1A16 structure' 30253 PDB 5UZD 'BMRB Entry Tracking System' 30253 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30253 _Citation.ID 1 _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. . . . 30253 1 2 H. Shi H. . . . 30253 1 3 H. Zhou H. . . . 30253 1 4 Y. Xue Y. . . . 30253 1 5 A. Rangadurai A. . . . 30253 1 6 D. Merriman D. K. . . 30253 1 7 H. Al-Hashimi H. M. . . 30253 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30253 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*GP*CP*AP*TP*CP*GP*AP*TP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*AP*TP*CP*GP*AP*TP*GP*C)-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 . . . . . . 30253 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30253 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30253 _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 ; GCATCGATTGGC ; _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 3678.403 _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 . 30253 1 2 . DC . 30253 1 3 . DA . 30253 1 4 . DT . 30253 1 5 . DC . 30253 1 6 . DG . 30253 1 7 . DA . 30253 1 8 . DT . 30253 1 9 . DT . 30253 1 10 . DG . 30253 1 11 . DG . 30253 1 12 . DC . 30253 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 30253 1 . DC 2 2 30253 1 . DA 3 3 30253 1 . DT 4 4 30253 1 . DC 5 5 30253 1 . DG 6 6 30253 1 . DA 7 7 30253 1 . DT 8 8 30253 1 . DT 9 9 30253 1 . DG 10 10 30253 1 . DG 11 11 30253 1 . DC 12 12 30253 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30253 _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 ; GCCAATCGATGC ; _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 3647.393 _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 . 30253 2 2 . DC . 30253 2 3 . DC . 30253 2 4 . DA . 30253 2 5 . DA . 30253 2 6 . DT . 30253 2 7 . DC . 30253 2 8 . DG . 30253 2 9 . DA . 30253 2 10 . DT . 30253 2 11 . DG . 30253 2 12 . DC . 30253 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 30253 2 . DC 2 2 30253 2 . DC 3 3 30253 2 . DA 4 4 30253 2 . DA 5 5 30253 2 . DT 6 6 30253 2 . DC 7 7 30253 2 . DG 8 8 30253 2 . DA 9 9 30253 2 . DT 10 10 30253 2 . DG 11 11 30253 2 . DC 12 12 30253 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 30253 _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' . . . . . . . . . . . . . . . . . . . . 30253 1 2 2 $entity_2 . 32630 organism . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30253 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 30253 _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' . . . . . . . . . . . . . . . . 30253 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30253 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30253 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details "3.5 mM DNA (5'-D(*GP*CP*AP*TP*CP*GP*AP*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(*GP*CP*AP*TP*CP*GP*AP*TP*TP*GP*GP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 3.25 3 3.5 mM 0.25 . . . 30253 1 2 "DNA (5'-D(*GP*CP*CP*AP*AP*TP*CP*GP*AP*TP*GP*C)-3')" 'natural abundance' 1 $assembly 2 $entity_2 . . 3.25 3 3.5 mM 0.25 . . . 30253 1 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 15 . . mM . . . . 30253 1 4 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 30253 1 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30253 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30253 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details "3.5 mM DNA (5'-D(*GP*CP*CP*AP*AP*TP*CP*GP*AP*TP*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(*GP*CP*AP*TP*CP*GP*AP*TP*TP*GP*GP*C)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 3.25 3 3.5 mM 0.25 . . . 30253 2 2 "DNA (5'-D(*GP*CP*CP*AP*AP*TP*CP*GP*AP*TP*GP*C)-3')" 'natural abundance' 1 $assembly 2 $entity_2 . . 3.25 3 3.5 mM 0.25 . . . 30253 2 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 15 . . mM . . . . 30253 2 4 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 30253 2 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 30253 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 30253 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 30253 1 pH 6.8 0.1 pH 30253 1 pressure 1 . atm 30253 1 temperature 298 1 K 30253 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 30253 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 30253 2 pH 6.8 . pH 30253 2 pressure 1 . atm 30253 2 temperature 298 . K 30253 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30253 _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' . . 30253 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30253 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30253 _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 . . 30253 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30253 2 'peak picking' 30253 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30253 _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' . . 30253 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30253 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30253 _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 . . 30253 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30253 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30253 _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' . . 30253 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30253 5 'structure calculation' 30253 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 30253 _NMR_spectrometer.ID 1 _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 30253 _NMR_spectrometer.ID 2 _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 30253 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 800 . . . 30253 1 2 NMR_spectrometer_2 Bruker AvanceII . 600 . . . 30253 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 30253 _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 . . . . . . . . . . . . . . . . 30253 1 2 '2D 1H-13C SOFAST-HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30253 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30253 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30253 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30253 1 6 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30253 1 7 '2D 1H-31P HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30253 1 8 '2D 1H-13C TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30253 1 9 '2D 1H-13C TROSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30253 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 30253 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbons' . . . . ppm 14 external indirect 0.25144953 . . . . . 30253 1 H 1 TSP 'methyl protons' . . . . ppm 4.76 external direct 1 . . . . . 30253 1 N 15 TSP nitrogen . . . . ppm 155 external indirect 0.10136330 . . . . . 30253 1 P 31 'phosphoric acid' phosphorus . . . . ppm 0.1 external direct 1 . . . . . 30253 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 30253 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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-15N SOFAST-HMQC' . . . 30253 1 2 '2D 1H-13C SOFAST-HMQC' . . . 30253 1 3 '2D 1H-13C HSQC aliphatic' . . . 30253 1 4 '2D 1H-1H NOESY' . . . 30253 1 5 '2D 1H-1H TOCSY' . . . 30253 1 6 '2D DQF-COSY' . . . 30253 1 7 '2D 1H-31P HSQC' . . . 30253 1 8 '2D 1H-13C TROSY' . . . 30253 1 9 '2D 1H-13C TROSY' . . . 30253 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 DG H1' H 1 5.96 0.04 . 6 . . . . A 1 DG H1' . 30253 1 2 . 1 1 1 1 DG H2' H 1 2.74 0.04 . 6 . . . . A 1 DG H2' . 30253 1 3 . 1 1 1 1 DG H2'' H 1 2.61 0.04 . 6 . . . . A 1 DG H2'' . 30253 1 4 . 1 1 1 1 DG H4' H 1 4.2 0.04 . 6 . . . . A 1 DG H4' . 30253 1 5 . 1 1 1 1 DG H8 H 1 7.93 0.04 . 6 . . . . A 1 DG H8 . 30253 1 6 . 1 1 1 1 DG C1' C 13 85.3 0.2 . 6 . . . . A 1 DG C1' . 30253 1 7 . 1 1 1 1 DG C2' C 13 40.3 0.2 . 6 . . . . A 1 DG C2' . 30253 1 8 . 1 1 1 1 DG C4' C 13 89.2 0.2 . 6 . . . . A 1 DG C4' . 30253 1 9 . 1 1 1 1 DG C8 C 13 138.8 0.2 . 6 . . . . A 1 DG C8 . 30253 1 10 . 1 1 2 2 DC H1' H 1 5.65 0.04 . 6 . . . . A 2 DC H1' . 30253 1 11 . 1 1 2 2 DC H2' H 1 2.46 0.04 . 6 . . . . A 2 DC H2' . 30253 1 12 . 1 1 2 2 DC H2'' H 1 2.16 0.04 . 6 . . . . A 2 DC H2'' . 30253 1 13 . 1 1 2 2 DC H4' H 1 4.2 0.04 . 6 . . . . A 2 DC H4' . 30253 1 14 . 1 1 2 2 DC H5 H 1 5.42 0.04 . 6 . . . . A 2 DC H5 . 30253 1 15 . 1 1 2 2 DC H6 H 1 7.44 0.04 . 6 . . . . A 2 DC H6 . 30253 1 16 . 1 1 2 2 DC C1' C 13 86.4 0.2 . 6 . . . . A 2 DC C1' . 30253 1 17 . 1 1 2 2 DC C2' C 13 39.7 0.2 . 6 . . . . A 2 DC C2' . 30253 1 18 . 1 1 2 2 DC C4' C 13 86 0.2 . 6 . . . . A 2 DC C4' . 30253 1 19 . 1 1 2 2 DC C5 C 13 98.5 0.2 . 6 . . . . A 2 DC C5 . 30253 1 20 . 1 1 2 2 DC C6 C 13 142.8 0.2 . 6 . . . . A 2 DC C6 . 30253 1 21 . 1 1 2 2 DC P P 31 -0.61 0.04 . 6 . . . . A 2 DC P . 30253 1 22 . 1 1 3 3 DA H1' H 1 6.28 0.04 . 6 . . . . A 3 DA H1' . 30253 1 23 . 1 1 3 3 DA H2 H 1 7.68 0.04 . 6 . . . . A 3 DA H2 . 30253 1 24 . 1 1 3 3 DA H2' H 1 2.94 0.04 . 6 . . . . A 3 DA H2' . 30253 1 25 . 1 1 3 3 DA H2'' H 1 2.68 0.04 . 6 . . . . A 3 DA H2'' . 30253 1 26 . 1 1 3 3 DA H4' H 1 4.42 0.04 . 6 . . . . A 3 DA H4' . 30253 1 27 . 1 1 3 3 DA H8 H 1 8.32 0.04 . 6 . . . . A 3 DA H8 . 30253 1 28 . 1 1 3 3 DA C1' C 13 85.2 0.2 . 6 . . . . A 3 DA C1' . 30253 1 29 . 1 1 3 3 DA C2 C 13 154.6 0.2 . 6 . . . . A 3 DA C2 . 30253 1 30 . 1 1 3 3 DA C2' C 13 40.8 0.2 . 6 . . . . A 3 DA C2' . 30253 1 31 . 1 1 3 3 DA C4' C 13 87.7 0.2 . 6 . . . . A 3 DA C4' . 30253 1 32 . 1 1 3 3 DA C8 C 13 141.8 0.2 . 6 . . . . A 3 DA C8 . 30253 1 33 . 1 1 3 3 DA P P 31 -0.26 0.04 . 6 . . . . A 3 DA P . 30253 1 34 . 1 1 4 4 DT H1' H 1 5.85 0.04 . 6 . . . . A 4 DT H1' . 30253 1 35 . 1 1 4 4 DT H2' H 1 2.39 0.04 . 6 . . . . A 4 DT H2' . 30253 1 36 . 1 1 4 4 DT H2'' H 1 1.97 0.04 . 6 . . . . A 4 DT H2'' . 30253 1 37 . 1 1 4 4 DT H3 H 1 13.49 0.04 . 6 . . . . A 4 DT H3 . 30253 1 38 . 1 1 4 4 DT H4' H 1 4.14 0.04 . 6 . . . . A 4 DT H4' . 30253 1 39 . 1 1 4 4 DT H6 H 1 7.11 0.04 . 6 . . . . A 4 DT H6 . 30253 1 40 . 1 1 4 4 DT H71 H 1 1.37 0.04 . 6 . . . . A 4 DT H71 . 30253 1 41 . 1 1 4 4 DT H72 H 1 1.37 0.04 . 6 . . . . A 4 DT H72 . 30253 1 42 . 1 1 4 4 DT H73 H 1 1.37 0.04 . 6 . . . . A 4 DT H73 . 30253 1 43 . 1 1 4 4 DT C1' C 13 85 0.2 . 6 . . . . A 4 DT C1' . 30253 1 44 . 1 1 4 4 DT C2' C 13 39.1 0.2 . 6 . . . . A 4 DT C2' . 30253 1 45 . 1 1 4 4 DT C4' C 13 85.1 0.2 . 6 . . . . A 4 DT C4' . 30253 1 46 . 1 1 4 4 DT C6 C 13 138.3 0.2 . 6 . . . . A 4 DT C6 . 30253 1 47 . 1 1 4 4 DT C7 C 13 14.2 0.2 . 6 . . . . A 4 DT C7 . 30253 1 48 . 1 1 4 4 DT N3 N 15 158.9 0.2 . 6 . . . . A 4 DT N3 . 30253 1 49 . 1 1 4 4 DT P P 31 -0.78 0.04 . 6 . . . . A 4 DT P . 30253 1 50 . 1 1 5 5 DC H1' H 1 5.54 0.04 . 6 . . . . A 5 DC H1' . 30253 1 51 . 1 1 5 5 DC H2' H 1 2.32 0.04 . 6 . . . . A 5 DC H2' . 30253 1 52 . 1 1 5 5 DC H2'' H 1 1.92 0.04 . 6 . . . . A 5 DC H2'' . 30253 1 53 . 1 1 5 5 DC H4' H 1 4.06 0.04 . 6 . . . . A 5 DC H4' . 30253 1 54 . 1 1 5 5 DC H5 H 1 5.51 0.04 . 6 . . . . A 5 DC H5 . 30253 1 55 . 1 1 5 5 DC H6 H 1 7.34 0.04 . 6 . . . . A 5 DC H6 . 30253 1 56 . 1 1 5 5 DC C1' C 13 86.4 0.2 . 6 . . . . A 5 DC C1' . 30253 1 57 . 1 1 5 5 DC C2' C 13 39.6 0.2 . 6 . . . . A 5 DC C2' . 30253 1 58 . 1 1 5 5 DC C4' C 13 85.5 0.2 . 6 . . . . A 5 DC C4' . 30253 1 59 . 1 1 5 5 DC C5 C 13 98.8 0.2 . 6 . . . . A 5 DC C5 . 30253 1 60 . 1 1 5 5 DC C6 C 13 143.5 0.2 . 6 . . . . A 5 DC C6 . 30253 1 61 . 1 1 5 5 DC P P 31 -0.54 0.04 . 6 . . . . A 5 DC P . 30253 1 62 . 1 1 6 6 DG H1 H 1 12.48 0.04 . 6 . . . . A 6 DG H1 . 30253 1 63 . 1 1 6 6 DG H1' H 1 5.61 0.04 . 6 . . . . A 6 DG H1' . 30253 1 64 . 1 1 6 6 DG H2' H 1 2.77 0.04 . 6 . . . . A 6 DG H2' . 30253 1 65 . 1 1 6 6 DG H2'' H 1 2.66 0.04 . 6 . . . . A 6 DG H2'' . 30253 1 66 . 1 1 6 6 DG H4' H 1 4.31 0.04 . 6 . . . . A 6 DG H4' . 30253 1 67 . 1 1 6 6 DG H8 H 1 7.84 0.04 . 6 . . . . A 6 DG H8 . 30253 1 68 . 1 1 6 6 DG C1' C 13 83.9 0.2 . 6 . . . . A 6 DG C1' . 30253 1 69 . 1 1 6 6 DG C2' C 13 40.5 0.2 . 6 . . . . A 6 DG C2' . 30253 1 70 . 1 1 6 6 DG C4' C 13 87.2 0.2 . 6 . . . . A 6 DG C4' . 30253 1 71 . 1 1 6 6 DG C8 C 13 138.2 0.2 . 6 . . . . A 6 DG C8 . 30253 1 72 . 1 1 6 6 DG N1 N 15 146.9 0.2 . 6 . . . . A 6 DG N1 . 30253 1 73 . 1 1 6 6 DG P P 31 -0.37 0.04 . 6 . . . . A 6 DG P . 30253 1 74 . 1 1 7 7 DA H1' H 1 6.17 0.04 . 6 . . . . A 7 DA H1' . 30253 1 75 . 1 1 7 7 DA H2 H 1 7.65 0.04 . 6 . . . . A 7 DA H2 . 30253 1 76 . 1 1 7 7 DA H2' H 1 2.89 0.04 . 6 . . . . A 7 DA H2' . 30253 1 77 . 1 1 7 7 DA H2'' H 1 2.59 0.04 . 6 . . . . A 7 DA H2'' . 30253 1 78 . 1 1 7 7 DA H4' H 1 4.42 0.04 . 6 . . . . A 7 DA H4' . 30253 1 79 . 1 1 7 7 DA H8 H 1 8.1 0.04 . 6 . . . . A 7 DA H8 . 30253 1 80 . 1 1 7 7 DA C1' C 13 85.1 0.2 . 6 . . . . A 7 DA C1' . 30253 1 81 . 1 1 7 7 DA C2 C 13 154.6 0.2 . 6 . . . . A 7 DA C2 . 30253 1 82 . 1 1 7 7 DA C2' C 13 41.6 0.2 . 6 . . . . A 7 DA C2' . 30253 1 83 . 1 1 7 7 DA C4' C 13 87.4 0.2 . 6 . . . . A 7 DA C4' . 30253 1 84 . 1 1 7 7 DA C8 C 13 141.2 0.2 . 6 . . . . A 7 DA C8 . 30253 1 85 . 1 1 7 7 DA P P 31 -0.66 0.04 . 6 . . . . A 7 DA P . 30253 1 86 . 1 1 8 8 DT H1' H 1 5.87 0.04 . 6 . . . . A 8 DT H1' . 30253 1 87 . 1 1 8 8 DT H2' H 1 2.46 0.04 . 6 . . . . A 8 DT H2' . 30253 1 88 . 1 1 8 8 DT H2'' H 1 1.91 0.04 . 6 . . . . A 8 DT H2'' . 30253 1 89 . 1 1 8 8 DT H3 H 1 13.63 0.04 . 6 . . . . A 8 DT H3 . 30253 1 90 . 1 1 8 8 DT H4' H 1 4.13 0.04 . 6 . . . . A 8 DT H4' . 30253 1 91 . 1 1 8 8 DT H6 H 1 7.09 0.04 . 6 . . . . A 8 DT H6 . 30253 1 92 . 1 1 8 8 DT H71 H 1 1.26 0.04 . 6 . . . . A 8 DT H71 . 30253 1 93 . 1 1 8 8 DT H72 H 1 1.26 0.04 . 6 . . . . A 8 DT H72 . 30253 1 94 . 1 1 8 8 DT H73 H 1 1.26 0.04 . 6 . . . . A 8 DT H73 . 30253 1 95 . 1 1 8 8 DT C1' C 13 85.1 0.2 . 6 . . . . A 8 DT C1' . 30253 1 96 . 1 1 8 8 DT C2' C 13 39.1 0.2 . 6 . . . . A 8 DT C2' . 30253 1 97 . 1 1 8 8 DT C4' C 13 85.2 0.2 . 6 . . . . A 8 DT C4' . 30253 1 98 . 1 1 8 8 DT C6 C 13 138.3 0.2 . 6 . . . . A 8 DT C6 . 30253 1 99 . 1 1 8 8 DT C7 C 13 14 0.2 . 6 . . . . A 8 DT C7 . 30253 1 100 . 1 1 8 8 DT N3 N 15 159.1 0.2 . 6 . . . . A 8 DT N3 . 30253 1 101 . 1 1 8 8 DT P P 31 -0.78 0.04 . 6 . . . . A 8 DT P . 30253 1 102 . 1 1 9 9 DT H1' H 1 5.75 0.04 . 6 . . . . A 9 DT H1' . 30253 1 103 . 1 1 9 9 DT H2' H 1 2.35 0.04 . 6 . . . . A 9 DT H2' . 30253 1 104 . 1 1 9 9 DT H2'' H 1 1.98 0.04 . 6 . . . . A 9 DT H2'' . 30253 1 105 . 1 1 9 9 DT H3 H 1 13.75 0.04 . 6 . . . . A 9 DT H3 . 30253 1 106 . 1 1 9 9 DT H4' H 1 4.07 0.04 . 6 . . . . A 9 DT H4' . 30253 1 107 . 1 1 9 9 DT H6 H 1 7.2 0.04 . 6 . . . . A 9 DT H6 . 30253 1 108 . 1 1 9 9 DT H71 H 1 1.55 0.04 . 6 . . . . A 9 DT H71 . 30253 1 109 . 1 1 9 9 DT H72 H 1 1.55 0.04 . 6 . . . . A 9 DT H72 . 30253 1 110 . 1 1 9 9 DT H73 H 1 1.55 0.04 . 6 . . . . A 9 DT H73 . 30253 1 111 . 1 1 9 9 DT C1' C 13 85.3 0.2 . 6 . . . . A 9 DT C1' . 30253 1 112 . 1 1 9 9 DT C2' C 13 39 0.2 . 6 . . . . A 9 DT C2' . 30253 1 113 . 1 1 9 9 DT C4' C 13 85.5 0.2 . 6 . . . . A 9 DT C4' . 30253 1 114 . 1 1 9 9 DT C6 C 13 139.5 0.2 . 6 . . . . A 9 DT C6 . 30253 1 115 . 1 1 9 9 DT C7 C 13 14.6 0.2 . 6 . . . . A 9 DT C7 . 30253 1 116 . 1 1 9 9 DT N3 N 15 159.2 0.2 . 6 . . . . A 9 DT N3 . 30253 1 117 . 1 1 9 9 DT P P 31 -0.78 0.04 . 6 . . . . A 9 DT P . 30253 1 118 . 1 1 10 10 DG H1 H 1 12.81 0.04 . 6 . . . . A 10 DG H1 . 30253 1 119 . 1 1 10 10 DG H1' H 1 5.58 0.04 . 6 . . . . A 10 DG H1' . 30253 1 120 . 1 1 10 10 DG H2' H 1 2.69 0.04 . 6 . . . . A 10 DG H2' . 30253 1 121 . 1 1 10 10 DG H2'' H 1 2.64 0.04 . 6 . . . . A 10 DG H2'' . 30253 1 122 . 1 1 10 10 DG H4' H 1 4.32 0.04 . 6 . . . . A 10 DG H4' . 30253 1 123 . 1 1 10 10 DG H8 H 1 7.8 0.04 . 6 . . . . A 10 DG H8 . 30253 1 124 . 1 1 10 10 DG C1' C 13 84.1 0.2 . 6 . . . . A 10 DG C1' . 30253 1 125 . 1 1 10 10 DG C2' C 13 40.2 0.2 . 6 . . . . A 10 DG C2' . 30253 1 126 . 1 1 10 10 DG C4' C 13 87.1 0.2 . 6 . . . . A 10 DG C4' . 30253 1 127 . 1 1 10 10 DG C8 C 13 138.4 0.2 . 6 . . . . A 10 DG C8 . 30253 1 128 . 1 1 10 10 DG N1 N 15 147.3 0.2 . 6 . . . . A 10 DG N1 . 30253 1 129 . 1 1 10 10 DG P P 31 -0.49 0.04 . 6 . . . . A 10 DG P . 30253 1 130 . 1 1 11 11 DG H1 H 1 13.06 0.04 . 6 . . . . A 11 DG H1 . 30253 1 131 . 1 1 11 11 DG H1' H 1 5.93 0.04 . 6 . . . . A 11 DG H1' . 30253 1 132 . 1 1 11 11 DG H2' H 1 2.69 0.04 . 6 . . . . A 11 DG H2' . 30253 1 133 . 1 1 11 11 DG H2'' H 1 2.51 0.04 . 6 . . . . A 11 DG H2'' . 30253 1 134 . 1 1 11 11 DG H4' H 1 4.35 0.04 . 6 . . . . A 11 DG H4' . 30253 1 135 . 1 1 11 11 DG H8 H 1 7.71 0.04 . 6 . . . . A 11 DG H8 . 30253 1 136 . 1 1 11 11 DG C1' C 13 84.7 0.2 . 6 . . . . A 11 DG C1' . 30253 1 137 . 1 1 11 11 DG C2' C 13 41 0.2 . 6 . . . . A 11 DG C2' . 30253 1 138 . 1 1 11 11 DG C4' C 13 86.8 0.2 . 6 . . . . A 11 DG C4' . 30253 1 139 . 1 1 11 11 DG C8 C 13 137.5 0.2 . 6 . . . . A 11 DG C8 . 30253 1 140 . 1 1 11 11 DG N1 N 15 147.6 0.2 . 6 . . . . A 11 DG N1 . 30253 1 141 . 1 1 11 11 DG P P 31 -0.24 0.04 . 6 . . . . A 11 DG P . 30253 1 142 . 1 1 12 12 DC H1' H 1 6.15 0.04 . 6 . . . . A 12 DC H1' . 30253 1 143 . 1 1 12 12 DC H2' H 1 2.14 0.04 . 6 . . . . A 12 DC H2' . 30253 1 144 . 1 1 12 12 DC H4' H 1 4 0.04 . 6 . . . . A 12 DC H4' . 30253 1 145 . 1 1 12 12 DC H5 H 1 5.41 0.04 . 6 . . . . A 12 DC H5 . 30253 1 146 . 1 1 12 12 DC H6 H 1 7.4 0.04 . 6 . . . . A 12 DC H6 . 30253 1 147 . 1 1 12 12 DC C1' C 13 86.5 0.2 . 6 . . . . A 12 DC C1' . 30253 1 148 . 1 1 12 12 DC C2' C 13 41.6 0.2 . 6 . . . . A 12 DC C2' . 30253 1 149 . 1 1 12 12 DC C4' C 13 86.6 0.2 . 6 . . . . A 12 DC C4' . 30253 1 150 . 1 1 12 12 DC C5 C 13 98.5 0.2 . 6 . . . . A 12 DC C5 . 30253 1 151 . 1 1 12 12 DC C6 C 13 143.2 0.2 . 6 . . . . A 12 DC C6 . 30253 1 152 . 1 1 12 12 DC P P 31 -0.39 0.04 . 6 . . . . A 12 DC P . 30253 1 153 . 2 2 1 1 DG H1' H 1 5.96 0.04 . 6 . . . . B 13 DG H1' . 30253 1 154 . 2 2 1 1 DG H2' H 1 2.76 0.04 . 6 . . . . B 13 DG H2' . 30253 1 155 . 2 2 1 1 DG H2'' H 1 2.59 0.04 . 6 . . . . B 13 DG H2'' . 30253 1 156 . 2 2 1 1 DG H4' H 1 4.21 0.04 . 6 . . . . B 13 DG H4' . 30253 1 157 . 2 2 1 1 DG H8 H 1 7.92 0.04 . 6 . . . . B 13 DG H8 . 30253 1 158 . 2 2 1 1 DG C1' C 13 85.2 0.2 . 6 . . . . B 13 DG C1' . 30253 1 159 . 2 2 1 1 DG C2' C 13 40.1 0.2 . 6 . . . . B 13 DG C2' . 30253 1 160 . 2 2 1 1 DG C4' C 13 89.1 0.2 . 6 . . . . B 13 DG C4' . 30253 1 161 . 2 2 1 1 DG C8 C 13 138.7 0.2 . 6 . . . . B 13 DG C8 . 30253 1 162 . 2 2 2 2 DC H1' H 1 6.02 0.04 . 6 . . . . B 14 DC H1' . 30253 1 163 . 2 2 2 2 DC H2' H 1 2.44 0.04 . 6 . . . . B 14 DC H2' . 30253 1 164 . 2 2 2 2 DC H2'' H 1 2.1 0.04 . 6 . . . . B 14 DC H2'' . 30253 1 165 . 2 2 2 2 DC H4' H 1 4.2 0.04 . 6 . . . . B 14 DC H4' . 30253 1 166 . 2 2 2 2 DC H5 H 1 5.36 0.04 . 6 . . . . B 14 DC H5 . 30253 1 167 . 2 2 2 2 DC H6 H 1 7.43 0.04 . 6 . . . . B 14 DC H6 . 30253 1 168 . 2 2 2 2 DC C1' C 13 86.7 0.2 . 6 . . . . B 14 DC C1' . 30253 1 169 . 2 2 2 2 DC C2' C 13 39.7 0.2 . 6 . . . . B 14 DC C2' . 30253 1 170 . 2 2 2 2 DC C4' C 13 86.1 0.2 . 6 . . . . B 14 DC C4' . 30253 1 171 . 2 2 2 2 DC C5 C 13 98.9 0.2 . 6 . . . . B 14 DC C5 . 30253 1 172 . 2 2 2 2 DC C6 C 13 142.8 0.2 . 6 . . . . B 14 DC C6 . 30253 1 173 . 2 2 2 2 DC P P 31 -0.61 0.04 . 6 . . . . B 14 DC P . 30253 1 174 . 2 2 3 3 DC H1' H 1 5.33 0.04 . 6 . . . . B 15 DC H1' . 30253 1 175 . 2 2 3 3 DC H2' H 1 2.3 0.04 . 6 . . . . B 15 DC H2' . 30253 1 176 . 2 2 3 3 DC H2'' H 1 2 0.04 . 6 . . . . B 15 DC H2'' . 30253 1 177 . 2 2 3 3 DC H4' H 1 4.06 0.04 . 6 . . . . B 15 DC H4' . 30253 1 178 . 2 2 3 3 DC H5 H 1 5.6 0.04 . 6 . . . . B 15 DC H5 . 30253 1 179 . 2 2 3 3 DC H6 H 1 7.43 0.04 . 6 . . . . B 15 DC H6 . 30253 1 180 . 2 2 3 3 DC C1' C 13 86.3 0.2 . 6 . . . . B 15 DC C1' . 30253 1 181 . 2 2 3 3 DC C2' C 13 39.3 0.2 . 6 . . . . B 15 DC C2' . 30253 1 182 . 2 2 3 3 DC C4' C 13 85.5 0.2 . 6 . . . . B 15 DC C4' . 30253 1 183 . 2 2 3 3 DC C5 C 13 98.9 0.2 . 6 . . . . B 15 DC C5 . 30253 1 184 . 2 2 3 3 DC C6 C 13 143.3 0.2 . 6 . . . . B 15 DC C6 . 30253 1 185 . 2 2 3 3 DC P P 31 -0.53 0.04 . 6 . . . . B 15 DC P . 30253 1 186 . 2 2 4 4 DA H1' H 1 5.93 0.04 . 6 . . . . B 16 DA H1' . 30253 1 187 . 2 2 4 4 DA H2 H 1 7.19 0.04 . 6 . . . . B 16 DA H2 . 30253 1 188 . 2 2 4 4 DA H2' H 1 2.9 0.04 . 6 . . . . B 16 DA H2' . 30253 1 189 . 2 2 4 4 DA H2'' H 1 2.76 0.04 . 6 . . . . B 16 DA H2'' . 30253 1 190 . 2 2 4 4 DA H4' H 1 4.39 0.04 . 6 . . . . B 16 DA H4' . 30253 1 191 . 2 2 4 4 DA H8 H 1 8.22 0.04 . 6 . . . . B 16 DA H8 . 30253 1 192 . 2 2 4 4 DA C1' C 13 84.6 0.2 . 6 . . . . B 16 DA C1' . 30253 1 193 . 2 2 4 4 DA C2 C 13 154 0.2 . 6 . . . . B 16 DA C2 . 30253 1 194 . 2 2 4 4 DA C2' C 13 40.5 0.2 . 6 . . . . B 16 DA C2' . 30253 1 195 . 2 2 4 4 DA C4' C 13 87.6 0.2 . 6 . . . . B 16 DA C4' . 30253 1 196 . 2 2 4 4 DA C8 C 13 141.6 0.2 . 6 . . . . B 16 DA C8 . 30253 1 197 . 2 2 4 4 DA P P 31 -0.22 0.04 . 6 . . . . B 16 DA P . 30253 1 198 . 2 2 5 5 DA H1' H 1 6.13 0.04 . 6 . . . . B 17 DA H1' . 30253 1 199 . 2 2 5 5 DA H2 H 1 7.57 0.04 . 6 . . . . B 17 DA H2 . 30253 1 200 . 2 2 5 5 DA H2' H 1 2.86 0.04 . 6 . . . . B 17 DA H2' . 30253 1 201 . 2 2 5 5 DA H2'' H 1 2.52 0.04 . 6 . . . . B 17 DA H2'' . 30253 1 202 . 2 2 5 5 DA H4' H 1 4.43 0.04 . 6 . . . . B 17 DA H4' . 30253 1 203 . 2 2 5 5 DA H8 H 1 8.13 0.04 . 6 . . . . B 17 DA H8 . 30253 1 204 . 2 2 5 5 DA C1' C 13 84.7 0.2 . 6 . . . . B 17 DA C1' . 30253 1 205 . 2 2 5 5 DA C2 C 13 154.5 0.2 . 6 . . . . B 17 DA C2 . 30253 1 206 . 2 2 5 5 DA C2' C 13 41.2 0.2 . 6 . . . . B 17 DA C2' . 30253 1 207 . 2 2 5 5 DA C4' C 13 87 0.2 . 6 . . . . B 17 DA C4' . 30253 1 208 . 2 2 5 5 DA C8 C 13 141.1 0.2 . 6 . . . . B 17 DA C8 . 30253 1 209 . 2 2 5 5 DA P P 31 -0.55 0.04 . 6 . . . . B 17 DA P . 30253 1 210 . 2 2 6 6 DT H1' H 1 5.77 0.04 . 6 . . . . B 18 DT H1' . 30253 1 211 . 2 2 6 6 DT H2' H 1 2.37 0.04 . 6 . . . . B 18 DT H2' . 30253 1 212 . 2 2 6 6 DT H2'' H 1 1.93 0.04 . 6 . . . . B 18 DT H2'' . 30253 1 213 . 2 2 6 6 DT H3 H 1 13.46 0.04 . 6 . . . . B 18 DT H3 . 30253 1 214 . 2 2 6 6 DT H4' H 1 4.11 0.04 . 6 . . . . B 18 DT H4' . 30253 1 215 . 2 2 6 6 DT H6 H 1 7.02 0.04 . 6 . . . . B 18 DT H6 . 30253 1 216 . 2 2 6 6 DT H71 H 1 1.27 0.04 . 6 . . . . B 18 DT H71 . 30253 1 217 . 2 2 6 6 DT H72 H 1 1.27 0.04 . 6 . . . . B 18 DT H72 . 30253 1 218 . 2 2 6 6 DT H73 H 1 1.27 0.04 . 6 . . . . B 18 DT H73 . 30253 1 219 . 2 2 6 6 DT C1' C 13 85 0.2 . 6 . . . . B 18 DT C1' . 30253 1 220 . 2 2 6 6 DT C2' C 13 39.3 0.2 . 6 . . . . B 18 DT C2' . 30253 1 221 . 2 2 6 6 DT C4' C 13 85.2 0.2 . 6 . . . . B 18 DT C4' . 30253 1 222 . 2 2 6 6 DT C6 C 13 138.3 0.2 . 6 . . . . B 18 DT C6 . 30253 1 223 . 2 2 6 6 DT C7 C 13 14 0.2 . 6 . . . . B 18 DT C7 . 30253 1 224 . 2 2 6 6 DT N3 N 15 159.1 0.2 . 6 . . . . B 18 DT N3 . 30253 1 225 . 2 2 6 6 DT P P 31 -0.77 0.04 . 6 . . . . B 18 DT P . 30253 1 226 . 2 2 7 7 DC H1' H 1 5.59 0.04 . 6 . . . . B 19 DC H1' . 30253 1 227 . 2 2 7 7 DC H2' H 1 2.32 0.04 . 6 . . . . B 19 DC H2' . 30253 1 228 . 2 2 7 7 DC H2'' H 1 1.91 0.04 . 6 . . . . B 19 DC H2'' . 30253 1 229 . 2 2 7 7 DC H4' H 1 4.06 0.04 . 6 . . . . B 19 DC H4' . 30253 1 230 . 2 2 7 7 DC H5 H 1 5.47 0.04 . 6 . . . . B 19 DC H5 . 30253 1 231 . 2 2 7 7 DC H6 H 1 7.31 0.04 . 6 . . . . B 19 DC H6 . 30253 1 232 . 2 2 7 7 DC C1' C 13 86.4 0.2 . 6 . . . . B 19 DC C1' . 30253 1 233 . 2 2 7 7 DC C2' C 13 39.7 0.2 . 6 . . . . B 19 DC C2' . 30253 1 234 . 2 2 7 7 DC C4' C 13 85.7 0.2 . 6 . . . . B 19 DC C4' . 30253 1 235 . 2 2 7 7 DC C5 C 13 98.7 0.2 . 6 . . . . B 19 DC C5 . 30253 1 236 . 2 2 7 7 DC C6 C 13 143.5 0.2 . 6 . . . . B 19 DC C6 . 30253 1 237 . 2 2 7 7 DC P P 31 -0.59 0.04 . 6 . . . . B 19 DC P . 30253 1 238 . 2 2 8 8 DG H1 H 1 12.52 0.04 . 6 . . . . B 20 DG H1 . 30253 1 239 . 2 2 8 8 DG H1' H 1 5.57 0.04 . 6 . . . . B 20 DG H1' . 30253 1 240 . 2 2 8 8 DG H2' H 1 2.75 0.04 . 6 . . . . B 20 DG H2' . 30253 1 241 . 2 2 8 8 DG H2'' H 1 2.64 0.04 . 6 . . . . B 20 DG H2'' . 30253 1 242 . 2 2 8 8 DG H4' H 1 4.3 0.04 . 6 . . . . B 20 DG H4' . 30253 1 243 . 2 2 8 8 DG H8 H 1 7.83 0.04 . 6 . . . . B 20 DG H8 . 30253 1 244 . 2 2 8 8 DG C1' C 13 83.9 0.2 . 6 . . . . B 20 DG C1' . 30253 1 245 . 2 2 8 8 DG C2' C 13 40.5 0.2 . 6 . . . . B 20 DG C2' . 30253 1 246 . 2 2 8 8 DG C4' C 13 87.3 0.2 . 6 . . . . B 20 DG C4' . 30253 1 247 . 2 2 8 8 DG C8 C 13 138.2 0.2 . 6 . . . . B 20 DG C8 . 30253 1 248 . 2 2 8 8 DG N1 N 15 147 0.2 . 6 . . . . B 20 DG N1 . 30253 1 249 . 2 2 8 8 DG P P 31 -0.44 0.04 . 6 . . . . B 20 DG P . 30253 1 250 . 2 2 9 9 DA H1' H 1 6.17 0.04 . 6 . . . . B 21 DA H1' . 30253 1 251 . 2 2 9 9 DA H2 H 1 7.7 0.04 . 6 . . . . B 21 DA H2 . 30253 1 252 . 2 2 9 9 DA H2' H 1 2.87 0.04 . 6 . . . . B 21 DA H2' . 30253 1 253 . 2 2 9 9 DA H2'' H 1 2.56 0.04 . 6 . . . . B 21 DA H2'' . 30253 1 254 . 2 2 9 9 DA H4' H 1 4.41 0.04 . 6 . . . . B 21 DA H4' . 30253 1 255 . 2 2 9 9 DA H8 H 1 8.12 0.04 . 6 . . . . B 21 DA H8 . 30253 1 256 . 2 2 9 9 DA C1' C 13 85 0.2 . 6 . . . . B 21 DA C1' . 30253 1 257 . 2 2 9 9 DA C2 C 13 154.7 0.2 . 6 . . . . B 21 DA C2 . 30253 1 258 . 2 2 9 9 DA C2' C 13 41.4 0.2 . 6 . . . . B 21 DA C2' . 30253 1 259 . 2 2 9 9 DA C4' C 13 87.4 0.2 . 6 . . . . B 21 DA C4' . 30253 1 260 . 2 2 9 9 DA C8 C 13 141.1 0.2 . 6 . . . . B 21 DA C8 . 30253 1 261 . 2 2 9 9 DA P P 31 -0.56 0.04 . 6 . . . . B 21 DA P . 30253 1 262 . 2 2 10 10 DT H1' H 1 5.71 0.04 . 6 . . . . B 22 DT H1' . 30253 1 263 . 2 2 10 10 DT H2' H 1 2.31 0.04 . 6 . . . . B 22 DT H2' . 30253 1 264 . 2 2 10 10 DT H2'' H 1 1.9 0.04 . 6 . . . . B 22 DT H2'' . 30253 1 265 . 2 2 10 10 DT H3 H 1 13.49 0.04 . 6 . . . . B 22 DT H3 . 30253 1 266 . 2 2 10 10 DT H4' H 1 4.09 0.04 . 6 . . . . B 22 DT H4' . 30253 1 267 . 2 2 10 10 DT H6 H 1 7.01 0.04 . 6 . . . . B 22 DT H6 . 30253 1 268 . 2 2 10 10 DT H71 H 1 1.34 0.04 . 6 . . . . B 22 DT H71 . 30253 1 269 . 2 2 10 10 DT H72 H 1 1.34 0.04 . 6 . . . . B 22 DT H72 . 30253 1 270 . 2 2 10 10 DT H73 H 1 1.34 0.04 . 6 . . . . B 22 DT H73 . 30253 1 271 . 2 2 10 10 DT C1' C 13 84.9 0.2 . 6 . . . . B 22 DT C1' . 30253 1 272 . 2 2 10 10 DT C2' C 13 39.5 0.2 . 6 . . . . B 22 DT C2' . 30253 1 273 . 2 2 10 10 DT C4' C 13 85 0.2 . 6 . . . . B 22 DT C4' . 30253 1 274 . 2 2 10 10 DT C6 C 13 138 0.2 . 6 . . . . B 22 DT C6 . 30253 1 275 . 2 2 10 10 DT C7 C 13 14.2 0.2 . 6 . . . . B 22 DT C7 . 30253 1 276 . 2 2 10 10 DT N3 N 15 159 0.2 . 6 . . . . B 22 DT N3 . 30253 1 277 . 2 2 10 10 DT P P 31 -0.74 0.04 . 6 . . . . B 22 DT P . 30253 1 278 . 2 2 11 11 DG H1 H 1 12.75 0.04 . 6 . . . . B 23 DG H1 . 30253 1 279 . 2 2 11 11 DG H1' H 1 5.89 0.04 . 6 . . . . B 23 DG H1' . 30253 1 280 . 2 2 11 11 DG H2' H 1 2.66 0.04 . 6 . . . . B 23 DG H2' . 30253 1 281 . 2 2 11 11 DG H2'' H 1 2.56 0.04 . 6 . . . . B 23 DG H2'' . 30253 1 282 . 2 2 11 11 DG H4' H 1 4.32 0.04 . 6 . . . . B 23 DG H4' . 30253 1 283 . 2 2 11 11 DG H8 H 1 7.81 0.04 . 6 . . . . B 23 DG H8 . 30253 1 284 . 2 2 11 11 DG C1' C 13 84.5 0.2 . 6 . . . . B 23 DG C1' . 30253 1 285 . 2 2 11 11 DG C2' C 13 40.5 0.2 . 6 . . . . B 23 DG C2' . 30253 1 286 . 2 2 11 11 DG C4' C 13 86.9 0.2 . 6 . . . . B 23 DG C4' . 30253 1 287 . 2 2 11 11 DG C8 C 13 138.2 0.2 . 6 . . . . B 23 DG C8 . 30253 1 288 . 2 2 11 11 DG N1 N 15 147.7 0.2 . 6 . . . . B 23 DG N1 . 30253 1 289 . 2 2 11 11 DG P P 31 -0.55 0.04 . 6 . . . . B 23 DG P . 30253 1 290 . 2 2 12 12 DC H1' H 1 6.16 0.04 . 6 . . . . B 24 DC H1' . 30253 1 291 . 2 2 12 12 DC H2' H 1 2.16 0.04 . 6 . . . . B 24 DC H2' . 30253 1 292 . 2 2 12 12 DC H4' H 1 4.03 0.04 . 6 . . . . B 24 DC H4' . 30253 1 293 . 2 2 12 12 DC H5 H 1 5.43 0.04 . 6 . . . . B 24 DC H5 . 30253 1 294 . 2 2 12 12 DC H6 H 1 7.43 0.04 . 6 . . . . B 24 DC H6 . 30253 1 295 . 2 2 12 12 DC C1' C 13 86.6 0.2 . 6 . . . . B 24 DC C1' . 30253 1 296 . 2 2 12 12 DC C2' C 13 41.6 0.2 . 6 . . . . B 24 DC C2' . 30253 1 297 . 2 2 12 12 DC C4' C 13 86.7 0.2 . 6 . . . . B 24 DC C4' . 30253 1 298 . 2 2 12 12 DC C5 C 13 98.5 0.2 . 6 . . . . B 24 DC C5 . 30253 1 299 . 2 2 12 12 DC C6 C 13 143.3 0.2 . 6 . . . . B 24 DC C6 . 30253 1 300 . 2 2 12 12 DC P P 31 -0.3 0.04 . 6 . . . . B 24 DC P . 30253 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 30253 _Spectral_peak_list.ID 1 _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 ATOM1 ATOM2 NOTE G1H1'-H8 1 G H1' 1 G H8 G1H1'-C2H6 1 G H1' 2 C H6 G1H2"-H1' 1 G H2" 1 G H1' G1H2"-H8 1 G H2" 1 G H8 G1H2"-C2H5 1 G H2" 2 C H5 G1H2"-C2H6 1 G H2" 2 C H6 G1H2'-H1' 1 G H2' 1 G H1' G1H2'-H8 1 G H2' 1 G H8 G1H2'-C2H5 1 G H2' 2 C H5 G1H2'-C2H6 1 G H2' 2 C H6 G1H4'-H1' 1 G H4' 1 G H1' C2H1'-H6 2 C H1' 2 C H6 C2H1'-A3H8 2 C H1' 3 A H8 C2H2"-H1' 2 C H2" 2 C H1' C2H2"-H6 2 C H2" 2 C H6 C2H2"-A3H8 2 C H2" 3 A H8 C2H2'-H1' 2 C H2' 2 C H1' C2H2'-H5 2 C H2' 2 C H5 C2H2'-H6 2 C H2' 2 C H6 C2H2'-A3H8 2 C H2' 3 A H8 C2H4'-H1' 2 C H4' 2 C H1' C2H6-G1H8 2 C H6 1 G H8 C2H6-A3H8 2 C H6 3 A H8 A3H1'-H2 3 A H1' 3 A H2 A3H1'-H8 3 A H1' 3 A H8 A3H1'-T4H6 3 A H1' 4 T H6 A3H2"-H1' 3 A H2" 3 A H1' A3H2"-H8 3 A H2" 3 A H8 A3H2"-T4H6 3 A H2" 4 T H6 A3H2'-H1' 3 A H2' 3 A H1' A3H2'-H8 3 A H2' 3 A H8 A3H2'-T4H6 3 A H2' 4 T H6 A3H4'-H1' 3 A H4' 3 A H1' T4H1'-A3H2 4 T H1' 3 A H2 T4H1'-H6 4 T H1' 4 T H6 T4H1'-C5H6 4 T H1' 5 C H6 T4H2"-H1' 4 T H2" 4 T H1' T4H2"-H6 4 T H2" 4 T H6 T4H2"-C5H5 4 T H2" 5 C H5 T4H2"-C5H6 4 T H2" 5 C H6 T4H2'-H1' 4 T H2' 4 T H1' T4H2'-H6 4 T H2' 4 T H6 T4H2'-C5H5 4 T H2' 5 C H5 T4H2'-C5H6 4 T H2' 5 C H6 T4H4'-H1' 4 T H4' 4 T H1' T4H5#-A3H1' 4 T H5# 3 A H1' T4H5#-A3H2" 4 T H5# 3 A H2" T4H5#-A3H2' 4 T H5# 3 A H2' T4H5#-A3H8 4 T H5# 3 A H8 T4H5#-H2' 4 T H5# 4 T H2' T4H5#-H6 4 T H5# 4 T H6 T4H5#-C5H1' 4 T H5# 5 C H1' T4H6-A3H8 4 T H6 3 A H8 T4H6-C5H6 4 T H6 5 C H6 C5H1'-H6 5 C H1' 5 C H6 C5H1'-G6H8 5 C H1' 6 G H8 C5H2"-H1' 5 C H2" 5 C H1' C5H2"-H6 5 C H2" 5 C H6 C5H2"-G6H8 5 C H2" 6 G H8 C5H2'-H1' 5 C H2' 5 C H1' C5H2'-H5 5 C H2' 5 C H5 C5H2'-H6 5 C H2' 5 C H6 C5H2'-G6H8 5 C H2' 6 G H8 C5H4'-H1' 5 C H4' 5 C H1' C5H5-H6 5 C H5 5 C H6 C5H6-G6H8 5 C H6 6 G H8 G6H1'-H8 6 G H1' 6 G H8 G6H1'-A7H2 6 G H1' 7 A H2 G6H1'-A7H8 6 G H1' 7 A H8 G6H2"-H1' 6 G H2" 6 G H1' G6H2"-H8 6 G H2" 6 G H8 G6H2"-A7H8 6 G H2" 7 A H8 G6H2'-H1' 6 G H2' 6 G H1' G6H2'-H8 6 G H2' 6 G H8 G6H2'-A7H8 6 G H2' 7 A H8 G6H4'-H1' 6 G H4' 6 G H1' G6H8-A7H8 6 G H8 7 A H8 A7H1'-H2 7 A H1' 7 A H2 A7H1'-H8 7 A H1' 7 A H8 A7H1'-T8H6 7 A H1' 8 T H6 A7H2"-H1' 7 A H2" 7 A H1' A7H2"-H8 7 A H2" 7 A H8 A7H2"-T8H6 7 A H2" 8 T H6 A7H2'-H1' 7 A H2' 7 A H1' A7H2'-H8 7 A H2' 7 A H8 A7H2'-T8H6 7 A H2' 8 T H6 A7H4'-H1' 7 A H4' 7 A H1' T8H1'-A7H2 8 T H1' 7 A H2 T8H1'-H6 8 T H1' 8 T H6 T8H1'-T9H6 8 T H1' 9 T H6 T8H2"-H1' 8 T H2" 8 T H1' T8H2"-H6 8 T H2" 8 T H6 T8H2"-T9H6 8 T H2" 9 T H6 T8H2'-H1' 8 T H2' 8 T H1' T8H2'-H6 8 T H2' 8 T H6 T8H2'-T9H6 8 T H2' 9 T H6 T8H4'-H1' 8 T H4' 8 T H1' T8H5#-A7H1' 8 T H5# 7 A H1' T8H5#-A7H2" 8 T H5# 7 A H2" T8H5#-A7H2' 8 T H5# 7 A H2' T8H5#-A7H8 8 T H5# 7 A H8 T8H5#-H2' 8 T H5# 8 T H2' T8H5#-H6 8 T H5# 8 T H6 T8H6-A7H8 8 T H6 7 A H8 T8H6-T9H6 8 T H6 9 T H6 T9H1'-H6 9 T H1' 9 T H6 T9H1'-G10H8 9 T H1' 10 G H8 T9H2"-H1' 9 T H2" 9 T H1' T9H2"-H6 9 T H2" 9 T H6 T9H2"-G10H8 9 T H2" 10 G H8 T9H2'-H1' 9 T H2' 9 T H1' T9H2'-H6 9 T H2' 9 T H6 T9H2'-G10H8 9 T H2' 10 G H8 T9H4'-H1' 9 T H4' 9 T H1' T9H5#-T8H1' 9 T H5# 8 T H1' T9H5#-T8H2" 9 T H5# 8 T H2" T9H5#-T8H2' 9 T H5# 8 T H2' T9H5#-T8H6 9 T H5# 8 T H6 T9H5#-H2' 9 T H5# 9 T H2' T9H5#-H6 9 T H5# 9 T H6 T9H6-G10H8 9 T H6 10 G H8 G10H1'-H8 10 G H1' 10 G H8 G10H1'-G11H8 10 G H1' 11 G H8 G10H2"-H1' 10 G H2" 10 G H1' G10H2"-H8 10 G H2" 10 G H8 G10H2"-G11H8 10 G H2" 11 G H8 G10H2'-H1' 10 G H2' 10 G H1' G10H2'-H8 10 G H2' 10 G H8 G10H2'-G11H8 10 G H2' 11 G H8 G11H1'-H8 11 G H1' 11 G H8 G11H1'-C12H6 11 G H1' 12 C H6 G11H2"-H1' 11 G H2" 11 G H1' G11H2"-H8 11 G H2" 11 G H8 G11H2"-C12H5 11 G H2" 12 C H5 G11H2"-C12H6 11 G H2" 12 C H6 G11H2'-H1' 11 G H2' 11 G H1' G11H2'-H8 11 G H2' 11 G H8 G11H2'-C12H5 11 G H2' 12 C H5 G11H2'-C12H6 11 G H2' 12 C H6 G11H4'-H1' 11 G H4' 11 G H1' G11H8-G10H8 11 G H8 10 G H8 C12H1'-H6 12 C H1' 12 C H6 C12H2'-H1' 12 C H2' 12 C H1' C12H2'-H5 12 C H2' 12 C H5 C12H2'-H6 12 C H2' 12 C H6 C12H4'-H1' 12 C H4' 12 C H1' C12H5-H6 12 C H5 12 C H6 C12H6-G11H8 12 C H6 11 G H8 G13H1'-H8 13 G H1' 13 G H8 G13H1'-C14H6 13 G H1' 14 C H6 G13H2"-H1' 13 G H2" 13 G H1' G13H2"-H8 13 G H2" 13 G H8 G13H2"-C14H5 13 G H2" 14 C H5 G13H2"-C14H6 13 G H2" 14 C H6 G13H2'-H1' 13 G H2' 13 G H1' G13H2'-H8 13 G H2' 13 G H8 G13H2'-C14H5 13 G H2' 14 C H5 G13H2'-C14H6 13 G H2' 14 C H6 G13H4'-H1' 13 G H4' 13 G H1' C14H1'-H6 14 C H1' 14 C H6 C14H2"-H1' 14 C H2" 14 C H1' C14H2"-H6 14 C H2" 14 C H6 C14H2"-C15H5 14 C H2" 15 C H5 C14H2'-H1' 14 C H2' 14 C H1' C14H2'-H5 14 C H2' 14 C H5 C14H2'-H6 14 C H2' 14 C H6 C14H2'-C15H5 14 C H2' 15 C H5 C14H4'-H1' 14 C H4' 14 C H1' C14H5-H6 14 C H5 14 C H6 C14H6-G13H8 14 C H6 13 G H8 C15H1'-A16H8 15 C H1' 16 A H8 C15H2"-H1' 15 C H2" 15 C H1' C15H2"-H6 15 C H2" 15 C H6 C15H2"-A16H8 15 C H2" 16 A H8 C15H2'-H1' 15 C H2' 15 C H1' C15H2'-H5 15 C H2' 15 C H5 C15H2'-H6 15 C H2' 15 C H6 C15H2'-A16H8 15 C H2' 16 A H8 C15H4'-H1' 15 C H4' 15 C H1' C15H5-H6 15 C H5 15 C H6 C15H6-A16H8 15 C H6 16 A H8 A16H1'-H8 16 A H1' 16 A H8 A16H1'-A17H8 16 A H1' 17 A H8 A16H2-A17H2 16 A H2 17 A H2 A16H2"-H1' 16 A H2" 16 A H1' A16H2"-H8 16 A H2" 16 A H8 A16H2"-A17H8 16 A H2" 17 A H8 A16H2'-H1' 16 A H2' 16 A H1' A16H2'-H8 16 A H2' 16 A H8 A16H2'-A17H8 16 A H2' 17 A H8 A16H4'-H1' 16 A H4' 16 A H1' A17H1'-A16H2 17 A H1' 16 A H2 A17H1'-H2 17 A H1' 17 A H2 A17H1'-H8 17 A H1' 17 A H8 A17H1'-T18H6 17 A H1' 18 T H6 A17H2"-H1' 17 A H2" 17 A H1' A17H2"-H8 17 A H2" 17 A H8 A17H2"-T18H6 17 A H2" 18 T H6 A17H2'-H1' 17 A H2' 17 A H1' A17H2'-H8 17 A H2' 17 A H8 A17H2'-T18H6 17 A H2' 18 T H6 A17H4'-H1' 17 A H4' 17 A H1' A17H8-A16H8 17 A H8 16 A H8 T18H1'-A17H2 18 T H1' 17 A H2 T18H1'-H6 18 T H1' 18 T H6 T18H1'-C19H6 18 T H1' 19 C H6 T18H2"-H1' 18 T H2" 18 T H1' T18H2"-H6 18 T H2" 18 T H6 T18H2"-C19H5 18 T H2" 19 C H5 T18H2"-C19H6 18 T H2" 19 C H6 T18H2'-H1' 18 T H2' 18 T H1' T18H2'-H6 18 T H2' 18 T H6 T18H2'-C19H5 18 T H2' 19 C H5 T18H2'-C19H6 18 T H2' 19 C H6 T18H4'-H1' 18 T H4' 18 T H1' T18H5#-A17H1' 18 T H5# 17 A H1' T18H5#-A17H2" 18 T H5# 17 A H2" T18H5#-A17H2' 18 T H5# 17 A H2' T18H5#-A17H8 18 T H5# 17 A H8 T18H5#-H2' 18 T H5# 18 T H2' T18H5#-H6 18 T H5# 18 T H6 T18H5#-C19H5 18 T H5# 19 C H5 T18H6-A17H8 18 T H6 17 A H8 T18H6-C19H6 18 T H6 19 C H6 C19H1'-H6 19 C H1' 19 C H6 C19H1'-G20H8 19 C H1' 20 G H8 C19H2"-H1' 19 C H2" 19 C H1' C19H2"-H5 19 C H2" 19 C H5 C19H2"-H6 19 C H2" 19 C H6 C19H2"-G20H8 19 C H2" 20 G H8 C19H2'-H1' 19 C H2' 19 C H1' C19H2'-H6 19 C H2' 19 C H6 C19H2'-G20H8 19 C H2' 20 G H8 C19H4'-H1' 19 C H4' 19 C H1' C19H5-H6 19 C H5 19 C H6 C19H6-G20H8 19 C H6 20 G H8 G20H1'-H8 20 G H1' 20 G H8 G20H1'-A21H8 20 G H1' 21 A H8 G20H2"-H1' 20 G H2" 20 G H1' G20H2"-A21H8 20 G H2" 21 A H8 G20H2'-H1' 20 G H2' 20 G H1' G20H2'-A21H8 20 G H2' 21 A H8 G20H4'-H1' 20 G H4' 20 G H1' G20H8-A21H8 20 G H8 21 A H8 A21H1'-H2 21 A H1' 21 A H2 A21H1'-H8 21 A H1' 21 A H8 A21H1'-T22H6 21 A H1' 22 T H6 A21H2"-H1' 21 A H2" 21 A H1' A21H2"-H8 21 A H2" 21 A H8 A21H2"-T22H6 21 A H2" 22 T H6 A21H2'-H1' 21 A H2' 21 A H1' A21H2'-H8 21 A H2' 21 A H8 A21H2'-T22H6 21 A H2' 22 T H6 A21H4'-H1' 21 A H4' 21 A H1' T22H1'-A21H2 22 T H1' 21 A H2 T22H1'-H6 22 T H1' 22 T H6 T22H1'-G23H8 22 T H1' 23 G H8 T22H2"-H1' 22 T H2" 22 T H1' T22H2"-H6 22 T H2" 22 T H6 T22H2"-G23H8 22 T H2" 23 G H8 T22H2'-H1' 22 T H2' 22 T H1' T22H2'-H6 22 T H2' 22 T H6 T22H2'-G23H8 22 T H2' 23 G H8 T22H4'-H1' 22 T H4' 22 T H1' T22H5#-A21H1' 22 T H5# 21 A H1' T22H5#-A21H2" 22 T H5# 21 A H2" T22H5#-A21H2' 22 T H5# 21 A H2' T22H5#-A21H8 22 T H5# 21 A H8 T22H5#-H2' 22 T H5# 22 T H2' T22H5#-H6 22 T H5# 22 T H6 T22H6-A21H8 22 T H6 21 A H8 T22H6-G23H8 22 T H6 23 G H8 G23H1'-H8 23 G H1' 23 G H8 G23H1'-C24H6 23 G H1' 24 C H6 G23H2"-H1' 23 G H2" 23 G H1' G23H2"-H8 23 G H2" 23 G H8 G23H2"-C24H5 23 G H2" 24 C H5 G23H2"-C24H6 23 G H2" 24 C H6 G23H2'-H1' 23 G H2' 23 G H1' G23H2'-C24H5 23 G H2' 24 C H5 G23H4'-H1' 23 G H4' 23 G H1' C24H1'-H6 24 C H1' 24 C H6 C24H2'-H1' 24 C H2' 24 C H1' C24H2'-H5 24 C H2' 24 C H5 C24H4'-H1' 24 C H4' 24 C H1' C24H5-H6 24 C H5 24 C H6 C24H6-G23H8 24 C H6 23 G H8 ; 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 . . 30253 1 2 . . H 1 H . . 22 ppm . . . 4.76 . . 30253 1 stop_ save_