data_15027 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15027 _Entry.Title ; NMR Structure of the B-DNA Dodecamer CTCGGCGCCATC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-11-13 _Entry.Accession_date 2006-11-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 F. Wang F. . . 15027 2 N. DeMuro N. E. . 15027 3 C. Elmquist C. E. . 15027 4 J. Stover J. S. . 15027 5 C. Rizzo C. J. . 15027 6 M. Stone M. P. . 15027 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Adduct, HCA, DNA' . 15027 Anneal . 15027 COSY . 15027 IQ . 15027 Nar1IQ3 . 15027 'NMR Structure' . 15027 NOESY . 15027 Refinement . 15027 'rMD calculations' . 15027 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15027 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 203 15027 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 . . 2010-07-15 2006-11-13 update BMRB 'update DNA residue label to two-letter code' 15027 1 . . 2009-10-09 2006-11-13 original author 'original release' 15027 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15026 'IQ-modified Dodecame' 15027 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15027 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16881637 _Citation.Full_citation . _Citation.Title 'Base-displaced intercalated structure of the food mutagen 2-amino-3-methylimidazo[4,5-f]quinoline in the recognition sequence of the NarI restriction enzyme, a hotspot for -2 bp deletions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 128 _Citation.Journal_issue . _Citation.Journal_ASTM JACSAT _Citation.Journal_ISSN 0002-7863 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 10085 _Citation.Page_last 10095 _Citation.Year 2006 _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 F. Wang F. . . 15027 1 2 N. DeMuro N. E. . 15027 1 3 C. Elmquist C. E. . 15027 1 4 J. Stover J. S. . 15027 1 5 C. Rizzo C. J. . 15027 1 6 M. Stone M. P. . 15027 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15027 _Assembly.ID 1 _Assembly.Name 'Nar1 Duplex' _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 . _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 'subunit 1' 1 $5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' A . yes native no no . . . 15027 1 2 'subunit 2' 2 $5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' B . yes native no no . . . 15027 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' _Entity.Sf_category entity _Entity.Sf_framecode 5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' _Entity.Entry_ID 15027 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' _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 CTCGGCGCCATC _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 no _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 available' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 15027 1 2 . DT . 15027 1 3 . DC . 15027 1 4 . DG . 15027 1 5 . DG . 15027 1 6 . DC . 15027 1 7 . DG . 15027 1 8 . DC . 15027 1 9 . DC . 15027 1 10 . DA . 15027 1 11 . DT . 15027 1 12 . DC . 15027 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 15027 1 . DT 2 2 15027 1 . DC 3 3 15027 1 . DG 4 4 15027 1 . DG 5 5 15027 1 . DC 6 6 15027 1 . DG 7 7 15027 1 . DC 8 8 15027 1 . DC 9 9 15027 1 . DA 10 10 15027 1 . DT 11 11 15027 1 . DC 12 12 15027 1 stop_ save_ save_5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' _Entity.Sf_category entity _Entity.Sf_framecode 5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' _Entity.Entry_ID 15027 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' _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 GATGGCGCCGAG _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 no _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 available' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . 15027 2 2 . DA . 15027 2 3 . DT . 15027 2 4 . DG . 15027 2 5 . DG . 15027 2 6 . DC . 15027 2 7 . DG . 15027 2 8 . DC . 15027 2 9 . DC . 15027 2 10 . DG . 15027 2 11 . DA . 15027 2 12 . DG . 15027 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 15027 2 . DA 2 2 15027 2 . DT 3 3 15027 2 . DG 4 4 15027 2 . DG 5 5 15027 2 . DC 6 6 15027 2 . DG 7 7 15027 2 . DC 8 8 15027 2 . DC 9 9 15027 2 . DG 10 10 15027 2 . DA 11 11 15027 2 . DG 12 12 15027 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 15027 _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 $5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 15027 1 2 2 $5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 15027 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 15027 _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 $5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . "The unmodified oligodeoxynucleotides 5'-d(CTCGGCGCCATC)-3' and 5'-d(GATGGCGCCGAG)-3' were obtained from the Midland Certified Reagent Company, and had been purified by anion exchange chromatography." . . 15027 1 2 2 $5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15027 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15027 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM Oligodeoxynucleotide duplex, 0.1 M NaCl, 10 mM phosphate buffer, and 50 uM Na2EDTA (pH 7.0), 99.996% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '0.1 M NaCl, 10 mM phosphate buffer, and 50 uM Na2EDTA (pH 7.0), 99.996% 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 5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' . . . 1 $5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' . . 0.7 . . mM . . . . 15027 1 2 5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' . . . 2 $5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' . . 0.7 . . mM . . . . 15027 1 3 'potassium phosphate' . . . . . . . 10 . . mM . . . . 15027 1 4 'sodium chloride' . . . . . . . 100 . . mM . . . . 15027 1 5 D2O . . . . . . . 99.996 . . % . . . . 15027 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15027 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.7 mM Oligodeoxynucleotide duplex, 0.1 M NaCl, 10 mM phosphate buffer, and 50 uM Na2EDTA (pH 7.0), 90% H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '0.1 M NaCl, 10 mM phosphate buffer, and 50 uM Na2EDTA (pH 7.0), 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 5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' . . . 1 $5'-D(*CP*TP*CP*GP*GP*CP*GP*CP*CP*AP*TP*C)-3' . . 0.7 . . mM . . . . 15027 2 2 5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' . . . 2 $5'-D(*GP*AP*TP*GP*GP*CP*GP*CP*CP*GP*AP*G)-3' . . 0.7 . . mM . . . . 15027 2 3 'potassium phosphate' . . . . . . . 10 . . mM . . . . 15027 2 4 'sodium chloride' . . . . . . . 100 . . mM . . . . 15027 2 5 D2O . . . . . . . 10 . . % . . . . 15027 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 15027 _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' 0.1 . M 15027 1 pH 7.0 . pH 15027 1 pressure 1 . atm 15027 1 temperature 288 . K 15027 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 15027 _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' 0.1 . M 15027 2 pH 7.0 . pH 15027 2 pressure 1 . atm 15027 2 temperature 298 . K 15027 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 15027 _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 'ionic strength' 0.1 . M 15027 3 pH 7.0 . pH 15027 3 pressure 1 . atm 15027 3 temperature 278 . K 15027 3 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 15027 _Software.ID 1 _Software.Name FELIX _Software.Version 95.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Biosym/MSI . . 15027 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15027 1 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 15027 _Software.ID 2 _Software.Name CORMA _Software.Version 5.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Keepers . . 15027 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 15027 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 15027 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 15027 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15027 3 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 15027 _Software.ID 4 _Software.Name MARDIGRAS _Software.Version 5.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Borgias . . 15027 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'iterative matrix relaxation' 15027 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15027 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model CPTCI _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15027 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'TXI-Z, CP' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 15027 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model TXI _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_600 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 600 _NMR_spectrometer_list.Entry_ID 15027 _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 Bruker CP-TCI . 800 . . . 15027 1 2 spectrometer_2 Bruker QXI . 600 . . . 15027 1 3 spectrometer_3 Bruker 'TXI-Z, CP' . 500 . . . 15027 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 15027 _Experiment_list.ID 1 _Experiment_list.Details 'This structure was determined using standard 2D homonuclear techniques' 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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15027 1 2 'Magnitude COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15027 1 3 E-COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 15027 1 4 DQF-COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 15027 1 5 P-COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 15027 1 6 '2D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . . . . . . . . . . . . . . . . . . . 15027 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 15027 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '4.866 ppm for HDO was used for calibration at 288.15K' 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 water protons . . . . ppm 4.866 internal direct 1.0 . . . 1 $citations . . 1 $citations 15027 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 15027 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 NOESY' . . . 15027 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 DC H5 H 1 5.90 . . . . . . . 1 C H5 . 15027 1 2 . 1 1 1 1 DC H6 H 1 7.87 . . . . . . . 1 C H6 . 15027 1 3 . 1 1 1 1 DC H1' H 1 5.75 . . . . . . . 1 C H1' . 15027 1 4 . 1 1 1 1 DC H2' H 1 2.56 . . . . . . . 1 C H2' . 15027 1 5 . 1 1 1 1 DC H3' H 1 4.63 . . . . . . . 1 C H3' . 15027 1 6 . 1 1 1 1 DC H4' H 1 4.07 . . . . . . . 1 C H4' . 15027 1 7 . 1 1 1 1 DC H5' H 1 3.77 . . . . . . . 1 C H5' . 15027 1 8 . 1 1 1 1 DC H2'' H 1 2.22 . . . . . . . 1 C H2'' . 15027 1 9 . 1 1 1 1 DC H5'' H 1 4.41 . . . . . . . 1 C H5'' . 15027 1 10 . 1 1 2 2 DT H6 H 1 7.64 . . . . . . . 2 T H6 . 15027 1 11 . 1 1 2 2 DT H1' H 1 6.07 . . . . . . . 2 T H1' . 15027 1 12 . 1 1 2 2 DT H2' H 1 2.21 . . . . . . . 2 T H2' . 15027 1 13 . 1 1 2 2 DT H3' H 1 4.89 . . . . . . . 2 T H3' . 15027 1 14 . 1 1 2 2 DT H4' H 1 4.25 . . . . . . . 2 T H4' . 15027 1 15 . 1 1 2 2 DT H5' H 1 4.04 . . . . . . . 2 T H5' . 15027 1 16 . 1 1 2 2 DT H2'' H 1 2.53 . . . . . . . 2 T H2'' . 15027 1 17 . 1 1 2 2 DT H5'' H 1 4.61 . . . . . . . 2 T H5'' . 15027 1 18 . 1 1 3 3 DC H5 H 1 5.69 . . . . . . . 3 C H5 . 15027 1 19 . 1 1 3 3 DC H6 H 1 7.46 . . . . . . . 3 C H6 . 15027 1 20 . 1 1 3 3 DC H1' H 1 5.56 . . . . . . . 3 C H1' . 15027 1 21 . 1 1 3 3 DC H2' H 1 1.99 . . . . . . . 3 C H2' . 15027 1 22 . 1 1 3 3 DC H3' H 1 4.83 . . . . . . . 3 C H3' . 15027 1 23 . 1 1 3 3 DC H4' H 1 4.83 . . . . . . . 3 C H4' . 15027 1 24 . 1 1 3 3 DC H5' H 1 4.09 . . . . . . . 3 C H5' . 15027 1 25 . 1 1 3 3 DC H2'' H 1 2.35 . . . . . . . 3 C H2'' . 15027 1 26 . 1 1 3 3 DC H5'' H 1 4.05 . . . . . . . 3 C H5'' . 15027 1 27 . 1 1 4 4 DG H8 H 1 7.86 . . . . . . . 4 G H8 . 15027 1 28 . 1 1 4 4 DG H1' H 1 5.49 . . . . . . . 4 G H1' . 15027 1 29 . 1 1 4 4 DG H2' H 1 2.43 . . . . . . . 4 G H2' . 15027 1 30 . 1 1 4 4 DG H3' H 1 4.95 . . . . . . . 4 G H3' . 15027 1 31 . 1 1 4 4 DG H4' H 1 4.30 . . . . . . . 4 G H4' . 15027 1 32 . 1 1 4 4 DG H5' H 1 4.09 . . . . . . . 4 G H5' . 15027 1 33 . 1 1 4 4 DG H2'' H 1 2.41 . . . . . . . 4 G H2'' . 15027 1 34 . 1 1 4 4 DG H5'' H 1 4.01 . . . . . . . 4 G H5'' . 15027 1 35 . 1 1 5 5 DG H8 H 1 7.73 . . . . . . . 5 G H8 . 15027 1 36 . 1 1 5 5 DG H1' H 1 5.77 . . . . . . . 5 G H1' . 15027 1 37 . 1 1 5 5 DG H2' H 1 2.68 . . . . . . . 5 G H2' . 15027 1 38 . 1 1 5 5 DG H3' H 1 4.94 . . . . . . . 5 G H3' . 15027 1 39 . 1 1 5 5 DG H4' H 1 4.35 . . . . . . . 5 G H4' . 15027 1 40 . 1 1 5 5 DG H5' H 1 4.14 . . . . . . . 5 G H5' . 15027 1 41 . 1 1 5 5 DG H2'' H 1 2.50 . . . . . . . 5 G H2'' . 15027 1 42 . 1 1 5 5 DG H5'' H 1 4.31 . . . . . . . 5 G H5'' . 15027 1 43 . 1 1 6 6 DC H5 H 1 5.24 . . . . . . . 6 C H5 . 15027 1 44 . 1 1 6 6 DC H6 H 1 7.22 . . . . . . . 6 C H6 . 15027 1 45 . 1 1 6 6 DC H1' H 1 5.55 . . . . . . . 6 C H1' . 15027 1 46 . 1 1 6 6 DC H2' H 1 1.90 . . . . . . . 6 C H2' . 15027 1 47 . 1 1 6 6 DC H3' H 1 4.94 . . . . . . . 6 C H3' . 15027 1 48 . 1 1 6 6 DC H4' H 1 4.36 . . . . . . . 6 C H4' . 15027 1 49 . 1 1 6 6 DC H5' H 1 4.09 . . . . . . . 6 C H5' . 15027 1 50 . 1 1 6 6 DC H2'' H 1 2.32 . . . . . . . 6 C H2'' . 15027 1 51 . 1 1 6 6 DC H5'' H 1 4.15 . . . . . . . 6 C H5'' . 15027 1 52 . 1 1 7 7 DG H8 H 1 7.85 . . . . . . . 7 G H8 . 15027 1 53 . 1 1 7 7 DG H1' H 1 5.76 . . . . . . . 7 G H1' . 15027 1 54 . 1 1 7 7 DG H2' H 1 2.68 . . . . . . . 7 G H2' . 15027 1 55 . 1 1 7 7 DG H3' H 1 4.97 . . . . . . . 7 G H3' . 15027 1 56 . 1 1 7 7 DG H4' H 1 4.31 . . . . . . . 7 G H4' . 15027 1 57 . 1 1 7 7 DG H5' H 1 4.06 . . . . . . . 7 G H5' . 15027 1 58 . 1 1 7 7 DG H2'' H 1 2.58 . . . . . . . 7 G H2'' . 15027 1 59 . 1 1 7 7 DG H5'' H 1 3.98 . . . . . . . 7 G H5'' . 15027 1 60 . 1 1 8 8 DC H5 H 1 5.26 . . . . . . . 8 C H5 . 15027 1 61 . 1 1 8 8 DC H6 H 1 7.32 . . . . . . . 8 C H6 . 15027 1 62 . 1 1 8 8 DC H1' H 1 5.81 . . . . . . . 8 C H1' . 15027 1 63 . 1 1 8 8 DC H2' H 1 2.01 . . . . . . . 8 C H2' . 15027 1 64 . 1 1 8 8 DC H3' H 1 4.93 . . . . . . . 8 C H3' . 15027 1 65 . 1 1 8 8 DC H4' H 1 4.15 . . . . . . . 8 C H4' . 15027 1 66 . 1 1 8 8 DC H5' H 1 4.33 . . . . . . . 8 C H5' . 15027 1 67 . 1 1 8 8 DC H2'' H 1 2.41 . . . . . . . 8 C H2'' . 15027 1 68 . 1 1 8 8 DC H5'' H 1 4.07 . . . . . . . 8 C H5'' . 15027 1 69 . 1 1 9 9 DC H5 H 1 5.57 . . . . . . . 9 C H5 . 15027 1 70 . 1 1 9 9 DC H6 H 1 7.49 . . . . . . . 9 C H6 . 15027 1 71 . 1 1 9 9 DC H1' H 1 5.33 . . . . . . . 9 C H1' . 15027 1 72 . 1 1 9 9 DC H2' H 1 2.09 . . . . . . . 9 C H2' . 15027 1 73 . 1 1 9 9 DC H3' H 1 4.87 . . . . . . . 9 C H3' . 15027 1 74 . 1 1 9 9 DC H4' H 1 4.09 . . . . . . . 9 C H4' . 15027 1 75 . 1 1 9 9 DC H5' H 1 4.06 . . . . . . . 9 C H5' . 15027 1 76 . 1 1 9 9 DC H2'' H 1 2.39 . . . . . . . 9 C H2'' . 15027 1 77 . 1 1 9 9 DC H5'' H 1 4.04 . . . . . . . 9 C H5'' . 15027 1 78 . 1 1 10 10 DA H2 H 1 7.73 . . . . . . . 10 A H2 . 15027 1 79 . 1 1 10 10 DA H8 H 1 8.32 . . . . . . . 10 A H8 . 15027 1 80 . 1 1 10 10 DA H1' H 1 6.20 . . . . . . . 10 A H1' . 15027 1 81 . 1 1 10 10 DA H2' H 1 2.93 . . . . . . . 10 A H2' . 15027 1 82 . 1 1 10 10 DA H3' H 1 5.01 . . . . . . . 10 A H3' . 15027 1 83 . 1 1 10 10 DA H4' H 1 4.14 . . . . . . . 10 A H4' . 15027 1 84 . 1 1 10 10 DA H5' H 1 4.41 . . . . . . . 10 A H5' . 15027 1 85 . 1 1 10 10 DA H2'' H 1 2.62 . . . . . . . 10 A H2'' . 15027 1 86 . 1 1 10 10 DA H5'' H 1 4.07 . . . . . . . 10 A H5'' . 15027 1 87 . 1 1 11 11 DT H6 H 1 7.18 . . . . . . . 11 T H6 . 15027 1 88 . 1 1 11 11 DT H1' H 1 5.89 . . . . . . . 11 T H1' . 15027 1 89 . 1 1 11 11 DT H2' H 1 1.97 . . . . . . . 11 T H2' . 15027 1 90 . 1 1 11 11 DT H3' H 1 4.99 . . . . . . . 11 T H3' . 15027 1 91 . 1 1 11 11 DT H4' H 1 4.26 . . . . . . . 11 T H4' . 15027 1 92 . 1 1 11 11 DT H5' H 1 4.11 . . . . . . . 11 T H5' . 15027 1 93 . 1 1 11 11 DT H2'' H 1 2.40 . . . . . . . 11 T H2'' . 15027 1 94 . 1 1 11 11 DT H5'' H 1 4.13 . . . . . . . 11 T H5'' . 15027 1 95 . 1 1 12 12 DC H5 H 1 5.58 . . . . . . . 12 C H5 . 15027 1 96 . 1 1 12 12 DC H6 H 1 7.52 . . . . . . . 12 C H6 . 15027 1 97 . 1 1 12 12 DC H1' H 1 6.13 . . . . . . . 12 C H1' . 15027 1 98 . 1 1 12 12 DC H2' H 1 2.22 . . . . . . . 12 C H2' . 15027 1 99 . 1 1 12 12 DC H3' H 1 4.52 . . . . . . . 12 C H3' . 15027 1 100 . 1 1 12 12 DC H4' H 1 4.15 . . . . . . . 12 C H4' . 15027 1 101 . 1 1 12 12 DC H5' H 1 3.99 . . . . . . . 12 C H5' . 15027 1 102 . 1 1 12 12 DC H2'' H 1 2.22 . . . . . . . 12 C H2'' . 15027 1 103 . 1 1 12 12 DC H5'' H 1 4.52 . . . . . . . 12 C H5'' . 15027 1 104 . 2 2 1 1 DG H8 H 1 7.89 . . . . . . . 13 G H8 . 15027 1 105 . 2 2 1 1 DG H1' H 1 5.56 . . . . . . . 13 G H1' . 15027 1 106 . 2 2 1 1 DG H2' H 1 2.55 . . . . . . . 13 G H2' . 15027 1 107 . 2 2 1 1 DG H3' H 1 4.82 . . . . . . . 13 G H3' . 15027 1 108 . 2 2 1 1 DG H4' H 1 3.66 . . . . . . . 13 G H4' . 15027 1 109 . 2 2 1 1 DG H5' H 1 4.52 . . . . . . . 13 G H5' . 15027 1 110 . 2 2 1 1 DG H2'' H 1 2.73 . . . . . . . 13 G H2'' . 15027 1 111 . 2 2 1 1 DG H5'' H 1 4.43 . . . . . . . 13 G H5'' . 15027 1 112 . 2 2 2 2 DA H2 H 1 7.92 . . . . . . . 14 A H2 . 15027 1 113 . 2 2 2 2 DA H8 H 1 8.30 . . . . . . . 14 A H8 . 15027 1 114 . 2 2 2 2 DA H1' H 1 6.20 . . . . . . . 14 A H1' . 15027 1 115 . 2 2 2 2 DA H2' H 1 2.72 . . . . . . . 14 A H2' . 15027 1 116 . 2 2 2 2 DA H3' H 1 5.03 . . . . . . . 14 A H3' . 15027 1 117 . 2 2 2 2 DA H4' H 1 4.11 . . . . . . . 14 A H4' . 15027 1 118 . 2 2 2 2 DA H5' H 1 4.55 . . . . . . . 14 A H5' . 15027 1 119 . 2 2 2 2 DA H2'' H 1 2.95 . . . . . . . 14 A H2'' . 15027 1 120 . 2 2 2 2 DA H5'' H 1 4.10 . . . . . . . 14 A H5'' . 15027 1 121 . 2 2 3 3 DT H6 H 1 7.08 . . . . . . . 15 T H6 . 15027 1 122 . 2 2 3 3 DT H1' H 1 5.61 . . . . . . . 15 T H1' . 15027 1 123 . 2 2 3 3 DT H2' H 1 1.90 . . . . . . . 15 T H2' . 15027 1 124 . 2 2 3 3 DT H3' H 1 4.82 . . . . . . . 15 T H3' . 15027 1 125 . 2 2 3 3 DT H4' H 1 4.31 . . . . . . . 15 T H4' . 15027 1 126 . 2 2 3 3 DT H5' H 1 4.12 . . . . . . . 15 T H5' . 15027 1 127 . 2 2 3 3 DT H2'' H 1 2.34 . . . . . . . 15 T H2'' . 15027 1 128 . 2 2 3 3 DT H5'' H 1 4.23 . . . . . . . 15 T H5'' . 15027 1 129 . 2 2 4 4 DG H8 H 1 7.79 . . . . . . . 16 G H8 . 15027 1 130 . 2 2 4 4 DG H1' H 1 5.54 . . . . . . . 16 G H1' . 15027 1 131 . 2 2 4 4 DG H2' H 1 2.60 . . . . . . . 16 G H2' . 15027 1 132 . 2 2 4 4 DG H3' H 1 4.87 . . . . . . . 16 G H3' . 15027 1 133 . 2 2 4 4 DG H4' H 1 4.31 . . . . . . . 16 G H4' . 15027 1 134 . 2 2 4 4 DG H5' H 1 4.34 . . . . . . . 16 G H5' . 15027 1 135 . 2 2 4 4 DG H2'' H 1 2.67 . . . . . . . 16 G H2'' . 15027 1 136 . 2 2 4 4 DG H5'' H 1 4.14 . . . . . . . 16 G H5'' . 15027 1 137 . 2 2 5 5 DG H8 H 1 7.71 . . . . . . . 17 G H8 . 15027 1 138 . 2 2 5 5 DG H1' H 1 5.67 . . . . . . . 17 G H1' . 15027 1 139 . 2 2 5 5 DG H2' H 1 2.65 . . . . . . . 17 G H2' . 15027 1 140 . 2 2 5 5 DG H3' H 1 4.94 . . . . . . . 17 G H3' . 15027 1 141 . 2 2 5 5 DG H4' H 1 4.36 . . . . . . . 17 G H4' . 15027 1 142 . 2 2 5 5 DG H5' H 1 4.14 . . . . . . . 17 G H5' . 15027 1 143 . 2 2 5 5 DG H2'' H 1 2.51 . . . . . . . 17 G H2'' . 15027 1 144 . 2 2 5 5 DG H5'' H 1 4.31 . . . . . . . 17 G H5'' . 15027 1 145 . 2 2 6 6 DC H5 H 1 5.24 . . . . . . . 18 C H5 . 15027 1 146 . 2 2 6 6 DC H6 H 1 7.23 . . . . . . . 18 C H6 . 15027 1 147 . 2 2 6 6 DC H1' H 1 5.56 . . . . . . . 18 C H1' . 15027 1 148 . 2 2 6 6 DC H2' H 1 1.91 . . . . . . . 18 C H2' . 15027 1 149 . 2 2 6 6 DC H3' H 1 4.94 . . . . . . . 18 C H3' . 15027 1 150 . 2 2 6 6 DC H4' H 1 4.36 . . . . . . . 18 C H4' . 15027 1 151 . 2 2 6 6 DC H5' H 1 4.08 . . . . . . . 18 C H5' . 15027 1 152 . 2 2 6 6 DC H2'' H 1 2.33 . . . . . . . 18 C H2'' . 15027 1 153 . 2 2 6 6 DC H5'' H 1 4.15 . . . . . . . 18 C H5'' . 15027 1 154 . 2 2 7 7 DG H8 H 1 7.86 . . . . . . . 19 G H8 . 15027 1 155 . 2 2 7 7 DG H1' H 1 5.76 . . . . . . . 19 G H1' . 15027 1 156 . 2 2 7 7 DG H2' H 1 2.67 . . . . . . . 19 G H2' . 15027 1 157 . 2 2 7 7 DG H3' H 1 4.96 . . . . . . . 19 G H3' . 15027 1 158 . 2 2 7 7 DG H4' H 1 4.30 . . . . . . . 19 G H4' . 15027 1 159 . 2 2 7 7 DG H5' H 1 4.05 . . . . . . . 19 G H5' . 15027 1 160 . 2 2 7 7 DG H2'' H 1 2.60 . . . . . . . 19 G H2'' . 15027 1 161 . 2 2 7 7 DG H5'' H 1 3.97 . . . . . . . 19 G H5'' . 15027 1 162 . 2 2 8 8 DC H5 H 1 5.29 . . . . . . . 20 C H5 . 15027 1 163 . 2 2 8 8 DC H6 H 1 7.33 . . . . . . . 20 C H6 . 15027 1 164 . 2 2 8 8 DC H1' H 1 5.83 . . . . . . . 20 C H1' . 15027 1 165 . 2 2 8 8 DC H2' H 1 2.01 . . . . . . . 20 C H2' . 15027 1 166 . 2 2 8 8 DC H3' H 1 4.93 . . . . . . . 20 C H3' . 15027 1 167 . 2 2 8 8 DC H4' H 1 4.15 . . . . . . . 20 C H4' . 15027 1 168 . 2 2 8 8 DC H5' H 1 4.33 . . . . . . . 20 C H5' . 15027 1 169 . 2 2 8 8 DC H2'' H 1 2.41 . . . . . . . 20 C H2'' . 15027 1 170 . 2 2 8 8 DC H5'' H 1 4.07 . . . . . . . 20 C H5'' . 15027 1 171 . 2 2 9 9 DC H5 H 1 5.56 . . . . . . . 21 C H5 . 15027 1 172 . 2 2 9 9 DC H6 H 1 7.38 . . . . . . . 21 C H6 . 15027 1 173 . 2 2 9 9 DC H1' H 1 5.35 . . . . . . . 21 C H1' . 15027 1 174 . 2 2 9 9 DC H2' H 1 1.91 . . . . . . . 21 C H2' . 15027 1 175 . 2 2 9 9 DC H3' H 1 4.87 . . . . . . . 21 C H3' . 15027 1 176 . 2 2 9 9 DC H4' H 1 4.39 . . . . . . . 21 C H4' . 15027 1 177 . 2 2 9 9 DC H5' H 1 4.01 . . . . . . . 21 C H5' . 15027 1 178 . 2 2 9 9 DC H2'' H 1 2.25 . . . . . . . 21 C H2'' . 15027 1 179 . 2 2 9 9 DC H5'' H 1 4.01 . . . . . . . 21 C H5'' . 15027 1 180 . 2 2 10 10 DG H8 H 1 7.89 . . . . . . . 22 G H8 . 15027 1 181 . 2 2 10 10 DG H1' H 1 5.34 . . . . . . . 22 G H1' . 15027 1 182 . 2 2 10 10 DG H2' H 1 2.66 . . . . . . . 22 G H2' . 15027 1 183 . 2 2 10 10 DG H3' H 1 4.96 . . . . . . . 22 G H3' . 15027 1 184 . 2 2 10 10 DG H4' H 1 4.27 . . . . . . . 22 G H4' . 15027 1 185 . 2 2 10 10 DG H5' H 1 3.93 . . . . . . . 22 G H5' . 15027 1 186 . 2 2 10 10 DG H2'' H 1 2.71 . . . . . . . 22 G H2'' . 15027 1 187 . 2 2 11 11 DA H2 H 1 7.80 . . . . . . . 23 A H2 . 15027 1 188 . 2 2 11 11 DA H8 H 1 8.09 . . . . . . . 23 A H8 . 15027 1 189 . 2 2 11 11 DA H1' H 1 6.09 . . . . . . . 23 A H1' . 15027 1 190 . 2 2 11 11 DA H2' H 1 2.63 . . . . . . . 23 A H2' . 15027 1 191 . 2 2 11 11 DA H3' H 1 5.00 . . . . . . . 23 A H3' . 15027 1 192 . 2 2 11 11 DA H4' H 1 4.25 . . . . . . . 23 A H4' . 15027 1 193 . 2 2 11 11 DA H5' H 1 4.40 . . . . . . . 23 A H5' . 15027 1 194 . 2 2 11 11 DA H2'' H 1 2.82 . . . . . . . 23 A H2'' . 15027 1 195 . 2 2 11 11 DA H5'' H 1 4.12 . . . . . . . 23 A H5'' . 15027 1 196 . 2 2 12 12 DG H8 H 1 7.60 . . . . . . . 24 G H8 . 15027 1 197 . 2 2 12 12 DG H1' H 1 5.88 . . . . . . . 24 G H1' . 15027 1 198 . 2 2 12 12 DG H2' H 1 2.35 . . . . . . . 24 G H2' . 15027 1 199 . 2 2 12 12 DG H3' H 1 5.01 . . . . . . . 24 G H3' . 15027 1 200 . 2 2 12 12 DG H4' H 1 4.58 . . . . . . . 24 G H4' . 15027 1 201 . 2 2 12 12 DG H5' H 1 4.11 . . . . . . . 24 G H5' . 15027 1 202 . 2 2 12 12 DG H2'' H 1 2.22 . . . . . . . 24 G H2'' . 15027 1 203 . 2 2 12 12 DG H5'' H 1 4.22 . . . . . . . 24 G H5'' . 15027 1 stop_ save_