data_16834 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16834 _Entry.Title ; NMR structure of fully methylated GATC site ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-04 _Entry.Accession_date 2010-04-04 _Entry.Last_release_date 2010-07-27 _Entry.Original_release_date 2010-07-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.125 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jongchul Bang . . . 16834 2 Sung-Hun Bae . . . 16834 3 Chin-Ju Park . . . 16834 4 Joon-Hwa Lee . . . 16834 5 Byong-Seok Choi . . . 16834 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16834 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GATC . 16834 'N6-methylated adenine' . 16834 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16834 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 137 16834 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-07-27 2010-04-04 original author . 16834 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KAL 'BMRB Entry Tracking System' 16834 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16834 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19108701 _Citation.Full_citation . _Citation.Title 'Structural and dynamics study of DNA dodecamer duplexes that contain un-, hemi-, or fully methylated GATC sites.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 130 _Citation.Journal_issue 52 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 17688 _Citation.Page_last 17696 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jongchul Bang . . . 16834 1 2 Sung-Hun Bae . . . 16834 1 3 Chin-Ju Park . . . 16834 1 4 Joon-Hwa Lee . . . 16834 1 5 Byong-Seok Choi . . . 16834 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16834 _Assembly.ID 1 _Assembly.Name 5'-D(*DGP*DCP*DGP*DAP*DGP*(6MT)P*DTP*DCP*DTP*DGP*DCP*DG)-3' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'DNA GCGAGATCTGCG' 1 $DNA_1 A . yes native no no . . . 16834 1 2 'DNA CGCAGATCTCGC' 2 $DNA_2 B . yes native no no . . . 16834 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_1 _Entity.Sf_category entity _Entity.Sf_framecode DNA_1 _Entity.Entry_ID 16834 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_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 GCGAGATCTGCG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _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 . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3717.473 _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 . 16834 1 2 . DC . 16834 1 3 . DG . 16834 1 4 . DA . 16834 1 5 . DG . 16834 1 6 . DA . 16834 1 7 . DT . 16834 1 8 . DC . 16834 1 9 . DT . 16834 1 10 . DG . 16834 1 11 . DC . 16834 1 12 . DG . 16834 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 16834 1 . DC 2 2 16834 1 . DG 3 3 16834 1 . DA 4 4 16834 1 . DG 5 5 16834 1 . DA 6 6 16834 1 . DT 7 7 16834 1 . DC 8 8 16834 1 . DT 9 9 16834 1 . DG 10 10 16834 1 . DC 11 11 16834 1 . DG 12 12 16834 1 stop_ save_ save_DNA_2 _Entity.Sf_category entity _Entity.Sf_framecode DNA_2 _Entity.Entry_ID 16834 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_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 CGCAGATCTCGC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _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 . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3637.424 _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 13 DC . 16834 2 2 14 DG . 16834 2 3 15 DC . 16834 2 4 16 DA . 16834 2 5 17 DG . 16834 2 6 18 DA . 16834 2 7 19 DT . 16834 2 8 20 DC . 16834 2 9 21 DT . 16834 2 10 22 DC . 16834 2 11 23 DG . 16834 2 12 24 DC . 16834 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 . DC 1 1 16834 2 . DG 2 2 16834 2 . DC 3 3 16834 2 . DA 4 4 16834 2 . DG 5 5 16834 2 . DA 6 6 16834 2 . DT 7 7 16834 2 . DC 8 8 16834 2 . DT 9 9 16834 2 . DC 10 10 16834 2 . DG 11 11 16834 2 . DC 12 12 16834 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 16834 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 16834 1 2 2 $DNA_2 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 16834 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 16834 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_1 . 'recombinant technology' 'chemical synthesis' . . . chemical synthesis . . . . . . . . . . . . . 'not applicable' . . 'not applicable' . . . . . . 16834 1 2 2 $DNA_2 . 'recombinant technology' 'chemical synthesis' . . . chemical synthesis . . . . . . . . . . . . . 'not applicable' . . 'not applicable' . . . . . . 16834 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_dynamics _Sample.Sf_category sample _Sample.Sf_framecode dynamics _Sample.Entry_ID 16834 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA GCGAGATCTGCG' 'natural abundance' . . 1 $DNA_1 . . . 0.5 1.0 mM . . . . 16834 1 2 'DNA CGCAGATCTCGC' 'natural abundance' . . 2 $DNA_2 . . . 0.5 1.0 mM . . . . 16834 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16834 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16834 1 stop_ save_ save_structure _Sample.Sf_category sample _Sample.Sf_framecode structure _Sample.Entry_ID 16834 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA GCGAGATCTGCG' 'natural abundance' . . 1 $DNA_1 . . . 0.5 1.0 mM . . . . 16834 2 2 'DNA CGCAGATCTCGC' 'natural abundance' . . 2 $DNA_2 . . . 0.5 1.0 mM . . . . 16834 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16834 2 stop_ save_ ####################### # Sample conditions # ####################### save_structure_14c _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode structure_14c _Sample_condition_list.Entry_ID 16834 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . pH 16834 1 temperature 287 . K 16834 1 stop_ save_ save_structure_35c _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode structure_35c _Sample_condition_list.Entry_ID 16834 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . pH 16834 2 temperature 308 . K 16834 2 stop_ save_ save_structure_30c _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode structure_30c _Sample_condition_list.Entry_ID 16834 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . pH 16834 3 temperature 303 . K 16834 3 stop_ save_ save_structure_15c _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode structure_15c _Sample_condition_list.Entry_ID 16834 _Sample_condition_list.ID 4 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.8 . pH 16834 4 temperature 288 . K 16834 4 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16834 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16834 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16834 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16834 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16834 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16834 2 'peak picking' 16834 2 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 16834 _Software.ID 3 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 16834 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16834 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16834 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16834 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16834 4 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 16834 _Software.ID 5 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16834 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16834 5 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 16834 _Software.ID 6 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16834 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16834 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16834 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16834 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16834 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 16834 1 2 spectrometer_2 Varian INOVA . 900 . . . 16834 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 16834 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $structure isotropic . . 1 $structure_14c . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16834 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 2 $structure isotropic . . 1 $structure_14c . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16834 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $structure isotropic . . 1 $structure_14c . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16834 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $structure isotropic . . 3 $structure_30c . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16834 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $structure anisotropic . . 3 $structure_30c . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16834 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $dynamics isotropic . . 4 $structure_15c . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16834 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $dynamics isotropic . . 2 $structure_35c . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16834 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16834 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16834 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16834 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $structure_14c _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 16834 1 2 '2D 1H-1H COSY' . . . 16834 1 3 '2D 1H-1H TOCSY' . . . 16834 1 4 '2D 1H-13C HSQC' . . . 16834 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DG H1' H 1 5.96 0.0005 . 1 . . . . 1 G H1' . 16834 1 2 . 1 1 1 1 DG H2' H 1 2.532 0.0011 . 1 . . . . 1 G H2' . 16834 1 3 . 1 1 1 1 DG H2'' H 1 2.592 0.0026 . 2 . . . . 1 G H2'' . 16834 1 4 . 1 1 1 1 DG H3' H 1 4.766 0.0015 . 1 . . . . 1 G H3' . 16834 1 5 . 1 1 1 1 DG H8 H 1 7.881 0.0017 . 1 . . . . 1 G H8 . 16834 1 6 . 1 1 2 2 DC H1' H 1 5.403 0.001 . 1 . . . . 2 C H1' . 16834 1 7 . 1 1 2 2 DC H2' H 1 2.071 0.001 . 1 . . . . 2 C H2' . 16834 1 8 . 1 1 2 2 DC H2'' H 1 2.313 0.0035 . 2 . . . . 2 C H2'' . 16834 1 9 . 1 1 2 2 DC H3' H 1 4.796 0.004 . 1 . . . . 2 C H3' . 16834 1 10 . 1 1 2 2 DC H5 H 1 5.633 0.0013 . 1 . . . . 2 C H5 . 16834 1 11 . 1 1 2 2 DC H6 H 1 7.489 0.0021 . 1 . . . . 2 C H6 . 16834 1 12 . 1 1 3 3 DG H1' H 1 5.245 0.0056 . 1 . . . . 3 G H1' . 16834 1 13 . 1 1 3 3 DG H2' H 1 2.671 0.0012 . 1 . . . . 3 G H2' . 16834 1 14 . 1 1 3 3 DG H3' H 1 4.958 0.0014 . 1 . . . . 3 G H3' . 16834 1 15 . 1 1 3 3 DG H8 H 1 7.909 0.0007 . 1 . . . . 3 G H8 . 16834 1 16 . 1 1 4 4 DA H1' H 1 6.04 0.0017 . 1 . . . . 4 A H1' . 16834 1 17 . 1 1 4 4 DA H2' H 1 2.703 0.0029 . 1 . . . . 4 A H2' . 16834 1 18 . 1 1 4 4 DA H2'' H 1 2.882 0.0027 . 2 . . . . 4 A H2'' . 16834 1 19 . 1 1 4 4 DA H3' H 1 5.053 0.003 . 1 . . . . 4 A H3' . 16834 1 20 . 1 1 4 4 DA H4' H 1 4.423 0.0017 . 1 . . . . 4 A H4' . 16834 1 21 . 1 1 4 4 DA H8 H 1 8.106 0.0015 . 1 . . . . 4 A H8 . 16834 1 22 . 1 1 5 5 DG H1' H 1 5.64 0.0025 . 1 . . . . 5 G H1' . 16834 1 23 . 1 1 5 5 DG H2' H 1 2.527 0.0007 . 1 . . . . 5 G H2' . 16834 1 24 . 1 1 5 5 DG H2'' H 1 2.66 0.001 . 2 . . . . 5 G H2'' . 16834 1 25 . 1 1 5 5 DG H3' H 1 4.983 0.0017 . 1 . . . . 5 G H3' . 16834 1 26 . 1 1 5 5 DG H4' H 1 4.441 0.0016 . 1 . . . . 5 G H4' . 16834 1 27 . 1 1 5 5 DG H8 H 1 7.644 0.0021 . 1 . . . . 5 G H8 . 16834 1 28 . 1 1 6 6 DA H1' H 1 6.221 0.0026 . 1 . . . . 6 A H1' . 16834 1 29 . 1 1 6 6 DA H2' H 1 2.549 0.0031 . 1 . . . . 6 A H2' . 16834 1 30 . 1 1 6 6 DA H2'' H 1 2.945 0.0017 . 2 . . . . 6 A H2'' . 16834 1 31 . 1 1 6 6 DA H3' H 1 4.963 0.0016 . 1 . . . . 6 A H3' . 16834 1 32 . 1 1 6 6 DA H8 H 1 7.978 0.0014 . 1 . . . . 6 A H8 . 16834 1 33 . 1 1 7 7 DT H1' H 1 5.947 0.0016 . 1 . . . . 7 T H1' . 16834 1 34 . 1 1 7 7 DT H2' H 1 2.108 0.0026 . 1 . . . . 7 T H2' . 16834 1 35 . 1 1 7 7 DT H2'' H 1 2.531 0.0027 . 2 . . . . 7 T H2'' . 16834 1 36 . 1 1 7 7 DT H3' H 1 4.867 0.0015 . 1 . . . . 7 T H3' . 16834 1 37 . 1 1 7 7 DT H6 H 1 7.157 0.0008 . 1 . . . . 7 T H6 . 16834 1 38 . 1 1 7 7 DT H71 H 1 1.254 0.0012 . 1 . . . . 7 T H71 . 16834 1 39 . 1 1 7 7 DT H72 H 1 1.254 0.0012 . 1 . . . . 7 T H72 . 16834 1 40 . 1 1 7 7 DT H73 H 1 1.254 0.0012 . 1 . . . . 7 T H73 . 16834 1 41 . 1 1 8 8 DC H1' H 1 6.026 0.0035 . 1 . . . . 8 C H1' . 16834 1 42 . 1 1 8 8 DC H2' H 1 2.117 0.0028 . 1 . . . . 8 C H2' . 16834 1 43 . 1 1 8 8 DC H2'' H 1 2.532 0.0032 . 2 . . . . 8 C H2'' . 16834 1 44 . 1 1 8 8 DC H3' H 1 4.783 0.0019 . 1 . . . . 8 C H3' . 16834 1 45 . 1 1 8 8 DC H5 H 1 5.5 0.0021 . 1 . . . . 8 C H5 . 16834 1 46 . 1 1 8 8 DC H6 H 1 7.56 0.0038 . 1 . . . . 8 C H6 . 16834 1 47 . 1 1 9 9 DT H1' H 1 5.745 0.0015 . 1 . . . . 9 T H1' . 16834 1 48 . 1 1 9 9 DT H2' H 1 2.08 0.0037 . 1 . . . . 9 T H2' . 16834 1 49 . 1 1 9 9 DT H2'' H 1 2.429 0.0022 . 2 . . . . 9 T H2'' . 16834 1 50 . 1 1 9 9 DT H3' H 1 4.882 0.0026 . 1 . . . . 9 T H3' . 16834 1 51 . 1 1 9 9 DT H6 H 1 7.309 0.001 . 1 . . . . 9 T H6 . 16834 1 52 . 1 1 9 9 DT H71 H 1 1.609 0.0013 . 1 . . . . 9 T H71 . 16834 1 53 . 1 1 9 9 DT H72 H 1 1.609 0.0013 . 1 . . . . 9 T H72 . 16834 1 54 . 1 1 9 9 DT H73 H 1 1.609 0.0013 . 1 . . . . 9 T H73 . 16834 1 55 . 1 1 10 10 DG H1' H 1 5.827 0.0005 . 1 . . . . 10 G H1' . 16834 1 56 . 1 1 10 10 DG H2'' H 1 2.653 0.0026 . 2 . . . . 10 G H2'' . 16834 1 57 . 1 1 10 10 DG H3' H 1 4.974 0.0013 . 1 . . . . 10 G H3' . 16834 1 58 . 1 1 10 10 DG H4' H 1 4.353 0.0012 . 1 . . . . 10 G H4' . 16834 1 59 . 1 1 10 10 DG H8 H 1 7.926 0.002 . 1 . . . . 10 G H8 . 16834 1 60 . 1 1 11 11 DC H1' H 1 5.88 0.0006 . 1 . . . . 11 C H1' . 16834 1 61 . 1 1 11 11 DC H2' H 1 1.988 0.0021 . 1 . . . . 11 C H2' . 16834 1 62 . 1 1 11 11 DC H2'' H 1 2.424 0.0011 . 2 . . . . 11 C H2'' . 16834 1 63 . 1 1 11 11 DC H3' H 1 4.776 0.0009 . 1 . . . . 11 C H3' . 16834 1 64 . 1 1 11 11 DC H5 H 1 5.482 0.0005 . 1 . . . . 11 C H5 . 16834 1 65 . 1 1 11 11 DC H6 H 1 7.409 0.0021 . 1 . . . . 11 C H6 . 16834 1 66 . 1 1 12 12 DG H1' H 1 6.117 0.0005 . 1 . . . . 12 G H1' . 16834 1 67 . 1 1 12 12 DG H2' H 1 2.341 0.0017 . 1 . . . . 12 G H2' . 16834 1 68 . 1 1 12 12 DG H2'' H 1 2.669 0.0015 . 2 . . . . 12 G H2'' . 16834 1 69 . 1 1 12 12 DG H3' H 1 4.663 0.0005 . 1 . . . . 12 G H3' . 16834 1 70 . 1 1 12 12 DG H8 H 1 7.909 0.0012 . 1 . . . . 12 G H8 . 16834 1 71 . 2 2 1 1 DC H1' H 1 5.82 0.0017 . 1 . . . . 13 C H1' . 16834 1 72 . 2 2 1 1 DC H2' H 1 1.915 0.0012 . 1 . . . . 13 C H2' . 16834 1 73 . 2 2 1 1 DC H2'' H 1 2.414 0.0014 . 2 . . . . 13 C H2'' . 16834 1 74 . 2 2 1 1 DC H3' H 1 4.683 0.001 . 1 . . . . 13 C H3' . 16834 1 75 . 2 2 1 1 DC H5 H 1 5.985 0.0028 . 1 . . . . 13 C H5 . 16834 1 76 . 2 2 1 1 DC H6 H 1 7.786 0.0018 . 1 . . . . 13 C H6 . 16834 1 77 . 2 2 2 2 DG H1' H 1 5.92 0.0006 . 1 . . . . 14 G H1' . 16834 1 78 . 2 2 2 2 DG H2' H 1 2.713 0.0017 . 1 . . . . 14 G H2' . 16834 1 79 . 2 2 2 2 DG H3' H 1 4.954 0.0021 . 1 . . . . 14 G H3' . 16834 1 80 . 2 2 2 2 DG H4' H 1 4.359 0.0009 . 1 . . . . 14 G H4' . 16834 1 81 . 2 2 2 2 DG H8 H 1 8.004 0.0011 . 1 . . . . 14 G H8 . 16834 1 82 . 2 2 3 3 DC H1' H 1 5.488 0.002 . 1 . . . . 15 C H1' . 16834 1 83 . 2 2 3 3 DC H2' H 1 1.916 0.002 . 1 . . . . 15 C H2' . 16834 1 84 . 2 2 3 3 DC H2'' H 1 2.294 0.0021 . 2 . . . . 15 C H2'' . 16834 1 85 . 2 2 3 3 DC H5 H 1 5.486 0.0005 . 1 . . . . 15 C H5 . 16834 1 86 . 2 2 3 3 DC H6 H 1 7.389 0.0017 . 1 . . . . 15 C H6 . 16834 1 87 . 2 2 4 4 DA H1' H 1 5.999 0.0022 . 1 . . . . 16 A H1' . 16834 1 88 . 2 2 4 4 DA H2' H 1 2.726 0.0023 . 1 . . . . 16 A H2' . 16834 1 89 . 2 2 4 4 DA H2'' H 1 2.884 0.0029 . 2 . . . . 16 A H2'' . 16834 1 90 . 2 2 4 4 DA H3' H 1 5.035 0.0015 . 1 . . . . 16 A H3' . 16834 1 91 . 2 2 4 4 DA H4' H 1 4.384 0.0023 . 1 . . . . 16 A H4' . 16834 1 92 . 2 2 4 4 DA H8 H 1 8.156 0.0026 . 1 . . . . 16 A H8 . 16834 1 93 . 2 2 5 5 DG H1' H 1 5.619 0.0015 . 1 . . . . 17 G H1' . 16834 1 94 . 2 2 5 5 DG H2' H 1 2.536 0.0017 . 1 . . . . 17 G H2' . 16834 1 95 . 2 2 5 5 DG H2'' H 1 2.66 0.0015 . 2 . . . . 17 G H2'' . 16834 1 96 . 2 2 5 5 DG H3' H 1 4.98 0.0019 . 1 . . . . 17 G H3' . 16834 1 97 . 2 2 5 5 DG H4' H 1 4.39 0.0007 . 1 . . . . 17 G H4' . 16834 1 98 . 2 2 5 5 DG H8 H 1 7.684 0.0013 . 1 . . . . 17 G H8 . 16834 1 99 . 2 2 6 6 DA H1' H 1 6.218 0.0028 . 1 . . . . 18 A H1' . 16834 1 100 . 2 2 6 6 DA H2 H 1 7.647 0.0012 . 1 . . . . 18 A H2 . 16834 1 101 . 2 2 6 6 DA H2' H 1 2.539 0 . 1 . . . . 18 A H2' . 16834 1 102 . 2 2 6 6 DA H2'' H 1 2.941 0.0019 . 2 . . . . 18 A H2'' . 16834 1 103 . 2 2 6 6 DA H3' H 1 4.96 0.0023 . 1 . . . . 18 A H3' . 16834 1 104 . 2 2 6 6 DA H8 H 1 7.981 0.0015 . 1 . . . . 18 A H8 . 16834 1 105 . 2 2 7 7 DT H1' H 1 5.946 0.001 . 1 . . . . 19 T H1' . 16834 1 106 . 2 2 7 7 DT H2' H 1 2.105 0.0024 . 1 . . . . 19 T H2' . 16834 1 107 . 2 2 7 7 DT H3' H 1 4.868 0.002 . 1 . . . . 19 T H3' . 16834 1 108 . 2 2 7 7 DT H6 H 1 7.158 0.0006 . 1 . . . . 19 T H6 . 16834 1 109 . 2 2 7 7 DT H71 H 1 1.269 0.0008 . 1 . . . . 19 T H71 . 16834 1 110 . 2 2 7 7 DT H72 H 1 1.269 0.0008 . 1 . . . . 19 T H72 . 16834 1 111 . 2 2 7 7 DT H73 H 1 1.269 0.0008 . 1 . . . . 19 T H73 . 16834 1 112 . 2 2 8 8 DC H1' H 1 6.03 0.0025 . 1 . . . . 20 C H1' . 16834 1 113 . 2 2 8 8 DC H2'' H 1 2.542 0.0034 . 2 . . . . 20 C H2'' . 16834 1 114 . 2 2 8 8 DC H5 H 1 5.503 0.0012 . 1 . . . . 20 C H5 . 16834 1 115 . 2 2 8 8 DC H6 H 1 7.563 0.0009 . 1 . . . . 20 C H6 . 16834 1 116 . 2 2 9 9 DT H2'' H 1 4.874 0.0031 . 2 . . . . 21 T H2'' . 16834 1 117 . 2 2 9 9 DT H3 H 1 2.123 0.0012 . 2 . . . . 21 T H3 . 16834 1 118 . 2 2 9 9 DT H3' H 1 4.874 0.0011 . 2 . . . . 21 T H3' . 16834 1 119 . 2 2 9 9 DT H6 H 1 7.421 0.001 . 2 . . . . 21 T H6 . 16834 1 120 . 2 2 9 9 DT H71 H 1 1.269 0.0029 . 2 . . . . 21 T H71 . 16834 1 121 . 2 2 9 9 DT H72 H 1 1.269 0.0029 . 2 . . . . 21 T H72 . 16834 1 122 . 2 2 9 9 DT H73 H 1 1.269 0.0029 . 2 . . . . 21 T H73 . 16834 1 123 . 2 2 10 10 DC H1' H 1 5.437 0.003 . 1 . . . . 22 C H1' . 16834 1 124 . 2 2 10 10 DC H2' H 1 2.144 0.0036 . 1 . . . . 22 C H2' . 16834 1 125 . 2 2 10 10 DC H2'' H 1 2.395 0.0032 . 2 . . . . 22 C H2'' . 16834 1 126 . 2 2 10 10 DC H5 H 1 5.707 0.0003 . 1 . . . . 22 C H5 . 16834 1 127 . 2 2 10 10 DC H6 H 1 7.566 0.002 . 1 . . . . 22 C H6 . 16834 1 128 . 2 2 11 11 DG H1' H 1 6.098 0.001 . 1 . . . . 23 G H1' . 16834 1 129 . 2 2 11 11 DG H2' H 1 2.655 0.0022 . 1 . . . . 23 G H2' . 16834 1 130 . 2 2 11 11 DG H2'' H 1 2.79 0.0016 . 2 . . . . 23 G H2'' . 16834 1 131 . 2 2 11 11 DG H3' H 1 5.008 0.0008 . 1 . . . . 23 G H3' . 16834 1 132 . 2 2 11 11 DG H8 H 1 7.971 0.0022 . 1 . . . . 23 G H8 . 16834 1 133 . 2 2 12 12 DC H1' H 1 6.223 0.0004 . 1 . . . . 24 C H1' . 16834 1 134 . 2 2 12 12 DC H2' H 1 2.275 0.0033 . 1 . . . . 24 C H2' . 16834 1 135 . 2 2 12 12 DC H2'' H 1 2.345 0.0015 . 2 . . . . 24 C H2'' . 16834 1 136 . 2 2 12 12 DC H5 H 1 5.777 0.0013 . 1 . . . . 24 C H5 . 16834 1 137 . 2 2 12 12 DC H6 H 1 7.787 0.001 . 1 . . . . 24 C H6 . 16834 1 stop_ save_