data_30113 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30113 _Entry.Title ; Structural impact of single ribonucleotides in DNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-16 _Entry.Accession_date 2016-06-16 _Entry.Last_release_date 2016-08-22 _Entry.Original_release_date 2016-08-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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.ORCID _Entry_author.Entry_ID 1 M. Evich M. . . . 30113 2 A. Spring-Connell A. M. . . 30113 3 F. Storici F. . . . 30113 4 M. Germann M. W. . . 30113 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30113 RNA . 30113 Ribonucleotides . 30113 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30113 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 128 30113 '31P chemical shifts' 16 30113 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 . . 2017-02-23 2016-06-16 update BMRB 'update entry citation' 30113 1 . . 2016-08-22 2016-06-16 original author 'original release' 30113 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30105 "DNA/RNA (5'-D(*AP*TP*GP*GP*A)-R(P*G)-D(P*CP*TP*C)-3'), DNA (5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3')" 30113 BMRB 30111 "DNA (5'-D(*AP*TP*CP*CP*GP*GP*TP*AP*G)-3'), DNA (5'-D(*CP*TP*AP*CP*CP*GP*GP*AP*T)-3')" 30113 BMRB 30112 "DNA (5'-D(*TP*TP*AP*GP*GP*CP*CP*TP*G)-3'), DNA (5'-D(*CP*AP*GP*GP*CP*CP*TP*AP*A)-3')" 30113 BMRB 30114 "DNA/RNA (5'-D(*TP*TP*AP*G)-R(P*G)-D(P*CP*CP*TP*G)-3'), DNA (5'-D(*CP*AP*GP*GP*CP*CP*TP*AP*A)-3')" 30113 BMRB 30115 "DNA/RNA (5'-D(*AP*TP*GP*GP*A)-R(P*G)-D(P*CP*TP*C)-3'), DNA (5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3')" 30113 BMRB 30116 "DNA/RNA (5'-D(*AP*TP*CP*C)-R(P*G)-D(P*GP*TP*AP*G)-3'), DNA (5'-D(*CP*TP*AP*CP*CP*GP*GP*AP*T)-3')" 30113 BMRB 30117 "DNA/RNA (5'-D(*TP*TP*AP*G)-R(P*G)-D(P*CP*CP*TP*G)-3'), DNA (5'-D(*CP*AP*GP*GP*CP*CP*TP*AP*A)-3')" 30113 PDB 5KI7 'BMRB Entry Tracking System' 30113 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30113 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/cbic.201600385 _Citation.PubMed_ID 27504600 _Citation.Full_citation . _Citation.Title ; Structural impact of single ribonucleotides in DNA. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1439-7633 _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 1968 _Citation.Page_last 1977 _Citation.Year 2016 _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 M. Evich M. . . . 30113 1 2 A. Spring-Connell A. M. . . 30113 1 3 F. Storici F. . . . 30113 1 4 M. Germann M. W. . . 30113 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30113 _Assembly.ID 1 _Assembly.Name "DNA/RNA (5'-D(*AP*TP*CP*C)-R(P*G)-D(P*GP*TP*AP*G)-3'), DNA (5'-D(*CP*TP*AP*CP*CP*GP*GP*AP*T)-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 . . . . . . 30113 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30113 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30113 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type 'DNA/RNA hybrid' _Entity.Polymer_type 'polydeoxyribonucleotide/polyribonucleotide hybrid' _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ATCCGGTAG ; _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 9 _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 2771.823 _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 . DA . 30113 1 2 . DT . 30113 1 3 . DC . 30113 1 4 . DC . 30113 1 5 . G . 30113 1 6 . DG . 30113 1 7 . DT . 30113 1 8 . DA . 30113 1 9 . DG . 30113 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 . DA 1 1 30113 1 . DT 2 2 30113 1 . DC 3 3 30113 1 . DC 4 4 30113 1 . G 5 5 30113 1 . DG 6 6 30113 1 . DT 7 7 30113 1 . DA 8 8 30113 1 . DG 9 9 30113 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30113 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type DNA _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 ; CTACCGGAT ; _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 9 _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 2715.799 _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 . 30113 2 2 . DT . 30113 2 3 . DA . 30113 2 4 . DC . 30113 2 5 . DC . 30113 2 6 . DG . 30113 2 7 . DG . 30113 2 8 . DA . 30113 2 9 . DT . 30113 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 30113 2 . DT 2 2 30113 2 . DA 3 3 30113 2 . DC 4 4 30113 2 . DC 5 5 30113 2 . DG 6 6 30113 2 . DG 7 7 30113 2 . DA 8 8 30113 2 . DT 9 9 30113 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 30113 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30113 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30113 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 30113 _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' . . . . . . . . . . . . . . . . 30113 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30113 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30113 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1 mM DNA/RNA (5'-D(*AP*TP*CP*C)-R(P*G)-D(P*GP*TP*AP*G)-3'), 1 mM DNA (5'-D(*CP*TP*AP*CP*CP*GP*GP*AP*T)-3'), 100 % 100% deuterium D2O, 100 mM sodium chloride, 10 mM sodium phosphate, 100% D2O ; _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 D2O '100% deuterium' . . . . . . 100 . . % . . . . 30113 1 2 "DNA (5'-D(*CP*TP*AP*CP*CP*GP*GP*AP*T)-3')" 'natural abundance' 1 $assembly 2 $entity_2 . . 1 . . mM . . . . 30113 1 3 "DNA/RNA (5'-D(*AP*TP*CP*C)-R(P*G)-D(P*GP*TP*AP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 30113 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30113 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30113 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30113 _Sample.ID 2 _Sample.Type solid _Sample.Sub_type . _Sample.Details ; 1 mM DNA/RNA (5'-D(*AP*TP*CP*C)-R(P*G)-D(P*GP*TP*AP*G)-3'), 1 mM DNA (5'-D(*CP*TP*AP*CP*CP*GP*GP*AP*T)-3'), 100 mM sodium chloride, 10 mM sodium phosphate, 10 % 100% deuterium D2O, 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 D2O '100% deuterium' . . . . . . 10 . . % . . . . 30113 2 2 "DNA (5'-D(*CP*TP*AP*CP*CP*GP*GP*AP*T)-3')" 'natural abundance' 1 $assembly 2 $entity_2 . . 1 . . mM . . . . 30113 2 3 "DNA/RNA (5'-D(*AP*TP*CP*C)-R(P*G)-D(P*GP*TP*AP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 30113 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30113 2 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30113 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 30113 _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' 110 . mM 30113 1 pH 6.6 . pH* 30113 1 pressure 1 . atm 30113 1 temperature 294 . K 30113 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 30113 _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' 110 . mM 30113 2 pH 7.0 . pH 30113 2 pressure 1 . atm 30113 2 temperature 294 . K 30113 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30113 _Software.ID 1 _Software.Name AMBER _Software.Version 9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 30113 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30113 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30113 _Software.ID 2 _Software.Name CORMA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Thomas James' . . 30113 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30113 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30113 _Software.ID 3 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Thomas James' . . 30113 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30113 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30113 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.33 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30113 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30113 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30113 _Software.ID 5 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30113 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30113 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 30113 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30113 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 30113 _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 Bruker Avance . 600 . . . 30113 1 2 NMR_spectrometer_2 Bruker AvanceIII . 850 . . . 30113 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 30113 _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 NOESY 250 ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30113 1 2 '2D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30113 1 3 '2D Low Flip COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30113 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30113 1 5 '2D 1H-31P CORR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30113 1 6 '2D constant time NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30113 1 7 '2D NOESY 150 ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30113 1 8 '1D 1H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30113 1 9 '1D 1H 1-1 jump and return' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30113 1 10 '1D 31P' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30113 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 30113 _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30113 1 P 31 'phosphoric acid' phosphorus . . . . ppm 0.000 external direct 1.0 . . . . . 30113 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 30113 _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 NOESY 250 ms' . . . 30113 1 5 '2D 1H-31P CORR' . . . 30113 1 7 '2D NOESY 150 ms' . . . 30113 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 30113 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 DA H1' H 1 6.272 0.002 32 . . . . A 1 DA H1' . 30113 1 2 . 1 1 1 1 DA H2 H 1 8.042 0.002 12 . . . . A 1 DA H2 . 30113 1 3 . 1 1 1 1 DA H2' H 1 2.760 0.004 28 . . . . A 1 DA H2' . 30113 1 4 . 1 1 1 1 DA H2'' H 1 2.915 0.004 28 . . . . A 1 DA H2'' . 30113 1 5 . 1 1 1 1 DA H3' H 1 4.884 0.007 30 . . . . A 1 DA H3' . 30113 1 6 . 1 1 1 1 DA H4' H 1 4.299 0.004 21 . . . . A 1 DA H4' . 30113 1 7 . 1 1 1 1 DA H8 H 1 8.297 0.002 28 . . . . A 1 DA H8 . 30113 1 8 . 1 1 2 2 DT H1' H 1 6.071 0.004 28 . . . . A 2 DT H1' . 30113 1 9 . 1 1 2 2 DT H2' H 1 2.241 0.004 32 . . . . A 2 DT H2' . 30113 1 10 . 1 1 2 2 DT H2'' H 1 2.544 0.004 32 . . . . A 2 DT H2'' . 30113 1 11 . 1 1 2 2 DT H3' H 1 4.905 0.006 30 . . . . A 2 DT H3' . 30113 1 12 . 1 1 2 2 DT H4' H 1 4.301 0.006 22 . . . . A 2 DT H4' . 30113 1 13 . 1 1 2 2 DT H6 H 1 7.446 0.003 48 . . . . A 2 DT H6 . 30113 1 14 . 1 1 2 2 DT H71 H 1 1.357 0.002 40 . . . . A 2 DT H71 . 30113 1 15 . 1 1 2 2 DT H72 H 1 1.357 0.002 40 . . . . A 2 DT H71 . 30113 1 16 . 1 1 2 2 DT H73 H 1 1.357 0.002 40 . . . . A 2 DT H71 . 30113 1 17 . 1 1 2 2 DT P P 31 -0.77 . . . . . . A 2 DT P . 30113 1 18 . 1 1 3 3 DC H1' H 1 6.025 0.004 24 . . . . A 3 DC H1' . 30113 1 19 . 1 1 3 3 DC H2' H 1 2.210 0.004 28 . . . . A 3 DC H2' . 30113 1 20 . 1 1 3 3 DC H2'' H 1 2.501 0.004 28 . . . . A 3 DC H2'' . 30113 1 21 . 1 1 3 3 DC H3' H 1 4.855 0.005 6 . . . . A 3 DC H3' . 30113 1 22 . 1 1 3 3 DC H4' H 1 4.234 0.006 22 . . . . A 3 DC H4' . 30113 1 23 . 1 1 3 3 DC H5 H 1 5.623 0.002 32 . . . . A 3 DC H5 . 30113 1 24 . 1 1 3 3 DC H6 H 1 7.596 0.003 40 . . . . A 3 DC H6 . 30113 1 25 . 1 1 3 3 DC P P 31 -0.63 . . . . . . A 3 DC P . 30113 1 26 . 1 1 4 4 DC H1' H 1 5.744 0.002 28 . . . . A 4 DC H1' . 30113 1 27 . 1 1 4 4 DC H2' H 1 2.083 0.003 28 . . . . A 4 DC H2' . 30113 1 28 . 1 1 4 4 DC H2'' H 1 2.392 0.005 32 . . . . A 4 DC H2'' . 30113 1 29 . 1 1 4 4 DC H3' H 1 4.884 0.002 25 . . . . A 4 DC H3' . 30113 1 30 . 1 1 4 4 DC H4' H 1 4.171 0.044 22 . . . . A 4 DC H4' . 30113 1 31 . 1 1 4 4 DC H5 H 1 5.580 0.002 24 . . . . A 4 DC H5 . 30113 1 32 . 1 1 4 4 DC H6 H 1 7.398 0.002 40 . . . . A 4 DC H6 . 30113 1 33 . 1 1 4 4 DC P P 31 -0.42 . . . . . . A 4 DC P . 30113 1 34 . 1 1 5 5 G H1' H 1 5.405 0.003 20 . . . . A 5 G H1' . 30113 1 35 . 1 1 5 5 G H2' H 1 4.782 0.003 12 . . . . A 5 G H2' . 30113 1 36 . 1 1 5 5 G H3' H 1 4.723 0.005 18 . . . . A 5 G H3' . 30113 1 37 . 1 1 5 5 G H4' H 1 4.396 0.003 17 . . . . A 5 G H4' . 30113 1 38 . 1 1 5 5 G H8 H 1 7.881 0.002 36 . . . . A 5 G H8 . 30113 1 39 . 1 1 5 5 G P P 31 -0.50 . . . . . . A 5 G P . 30113 1 40 . 1 1 6 6 DG H1' H 1 5.992 0.003 28 . . . . A 6 DG H1' . 30113 1 41 . 1 1 6 6 DG H2' H 1 2.549 0.005 28 . . . . A 6 DG H2' . 30113 1 42 . 1 1 6 6 DG H2'' H 1 2.761 0.001 28 . . . . A 6 DG H2'' . 30113 1 43 . 1 1 6 6 DG H3' H 1 4.773 0.005 30 . . . . A 6 DG H3' . 30113 1 44 . 1 1 6 6 DG H4' H 1 4.371 0.005 22 . . . . A 6 DG H4' . 30113 1 45 . 1 1 6 6 DG H8 H 1 7.809 0.003 36 . . . . A 6 DG H8 . 30113 1 46 . 1 1 6 6 DG P P 31 0.85 . . . . . . A 6 DG P . 30113 1 47 . 1 1 7 7 DT H1' H 1 5.703 0.003 20 . . . . A 7 DT H1' . 30113 1 48 . 1 1 7 7 DT H2' H 1 2.063 0.005 24 . . . . A 7 DT H2' . 30113 1 49 . 1 1 7 7 DT H2'' H 1 2.406 0.002 24 . . . . A 7 DT H2'' . 30113 1 50 . 1 1 7 7 DT H3' H 1 4.831 0.003 6 . . . . A 7 DT H3' . 30113 1 51 . 1 1 7 7 DT H4' H 1 4.187 0.005 22 . . . . A 7 DT H4' . 30113 1 52 . 1 1 7 7 DT H6 H 1 7.402 0.003 44 . . . . A 7 DT H6 . 30113 1 53 . 1 1 7 7 DT H71 H 1 1.410 0.002 32 . . . . A 7 DT H71 . 30113 1 54 . 1 1 7 7 DT H72 H 1 1.410 0.002 32 . . . . A 7 DT H71 . 30113 1 55 . 1 1 7 7 DT H73 H 1 1.410 0.002 32 . . . . A 7 DT H71 . 30113 1 56 . 1 1 7 7 DT P P 31 -1.07 . . . . . . A 7 DT P . 30113 1 57 . 1 1 8 8 DA H1' H 1 6.096 0.002 28 . . . . A 8 DA H1' . 30113 1 58 . 1 1 8 8 DA H2 H 1 7.513 0.002 8 . . . . A 8 DA H2 . 30113 1 59 . 1 1 8 8 DA H2' H 1 2.678 0.008 24 . . . . A 8 DA H2' . 30113 1 60 . 1 1 8 8 DA H2'' H 1 2.884 0.004 24 . . . . A 8 DA H2'' . 30113 1 61 . 1 1 8 8 DA H3' H 1 5.020 0.006 26 . . . . A 8 DA H3' . 30113 1 62 . 1 1 8 8 DA H4' H 1 4.401 0.007 22 . . . . A 8 DA H4' . 30113 1 63 . 1 1 8 8 DA H8 H 1 8.209 0.002 40 . . . . A 8 DA H8 . 30113 1 64 . 1 1 8 8 DA P P 31 -0.69 . . . . . . A 8 DA P . 30113 1 65 . 1 1 9 9 DG H1' H 1 6.034 0.004 24 . . . . A 9 DG H1' . 30113 1 66 . 1 1 9 9 DG H2' H 1 2.276 0.003 20 . . . . A 9 DG H2' . 30113 1 67 . 1 1 9 9 DG H2'' H 1 2.424 0.006 20 . . . . A 9 DG H2'' . 30113 1 68 . 1 1 9 9 DG H3' H 1 4.632 0.002 21 . . . . A 9 DG H3' . 30113 1 69 . 1 1 9 9 DG H4' H 1 4.185 0.002 21 . . . . A 9 DG H4' . 30113 1 70 . 1 1 9 9 DG H8 H 1 7.713 0.002 40 . . . . A 9 DG H8 . 30113 1 71 . 1 1 9 9 DG P P 31 -0.54 . . . . . . A 9 DG P . 30113 1 72 . 2 2 1 1 DC H1' H 1 5.895 0.003 28 . . . . B 10 DC H1' . 30113 1 73 . 2 2 1 1 DC H2' H 1 2.214 0.004 28 . . . . B 10 DC H2' . 30113 1 74 . 2 2 1 1 DC H2'' H 1 2.574 0.003 28 . . . . B 10 DC H2'' . 30113 1 75 . 2 2 1 1 DC H3' H 1 4.681 0.006 30 . . . . B 10 DC H3' . 30113 1 76 . 2 2 1 1 DC H4' H 1 4.119 0.004 21 . . . . B 10 DC H4' . 30113 1 77 . 2 2 1 1 DC H5 H 1 5.969 0.002 8 . . . . B 10 DC H5 . 30113 1 78 . 2 2 1 1 DC H6 H 1 7.897 0.003 28 . . . . B 10 DC H6 . 30113 1 79 . 2 2 2 2 DT H1' H 1 5.763 0.001 24 . . . . B 11 DT H1' . 30113 1 80 . 2 2 2 2 DT H2' H 1 2.263 0.004 28 . . . . B 11 DT H2' . 30113 1 81 . 2 2 2 2 DT H2'' H 1 2.566 0.002 28 . . . . B 11 DT H2'' . 30113 1 82 . 2 2 2 2 DT H3' H 1 4.922 0.005 26 . . . . B 11 DT H3' . 30113 1 83 . 2 2 2 2 DT H4' H 1 4.217 0.005 22 . . . . B 11 DT H4' . 30113 1 84 . 2 2 2 2 DT H6 H 1 7.611 0.001 44 . . . . B 11 DT H6 . 30113 1 85 . 2 2 2 2 DT H71 H 1 1.752 0.002 36 . . . . B 11 DT H71 . 30113 1 86 . 2 2 2 2 DT H72 H 1 1.752 0.002 36 . . . . B 11 DT H71 . 30113 1 87 . 2 2 2 2 DT H73 H 1 1.752 0.002 36 . . . . B 11 DT H71 . 30113 1 88 . 2 2 2 2 DT P P 31 -0.73 . . . . . . B 11 DT P . 30113 1 89 . 2 2 3 3 DA H1' H 1 6.253 0.004 28 . . . . B 12 DA H1' . 30113 1 90 . 2 2 3 3 DA H2 H 1 7.564 0.001 8 . . . . B 12 DA H2 . 30113 1 91 . 2 2 3 3 DA H2' H 1 2.748 0.005 28 . . . . B 12 DA H2' . 30113 1 92 . 2 2 3 3 DA H2'' H 1 2.918 0.004 28 . . . . B 12 DA H2'' . 30113 1 93 . 2 2 3 3 DA H3' H 1 5.054 0.005 26 . . . . B 12 DA H3' . 30113 1 94 . 2 2 3 3 DA H4' H 1 4.456 0.006 22 . . . . B 12 DA H4' . 30113 1 95 . 2 2 3 3 DA H8 H 1 8.332 0.002 48 . . . . B 12 DA H8 . 30113 1 96 . 2 2 3 3 DA P P 31 -0.52 . . . . . . B 12 DA P . 30113 1 97 . 2 2 4 4 DC H1' H 1 5.805 0.002 28 . . . . B 13 DC H1' . 30113 1 98 . 2 2 4 4 DC H2' H 1 2.009 0.005 32 . . . . B 13 DC H2' . 30113 1 99 . 2 2 4 4 DC H2'' H 1 2.410 0.003 32 . . . . B 13 DC H2'' . 30113 1 100 . 2 2 4 4 DC H3' H 1 4.740 0.005 30 . . . . B 13 DC H3' . 30113 1 101 . 2 2 4 4 DC H4' H 1 4.214 0.003 21 . . . . B 13 DC H4' . 30113 1 102 . 2 2 4 4 DC H5 H 1 5.297 0.002 24 . . . . B 13 DC H5 . 30113 1 103 . 2 2 4 4 DC H6 H 1 7.299 0.002 48 . . . . B 13 DC H6 . 30113 1 104 . 2 2 4 4 DC P P 31 -0.66 . . . . . . B 13 DC P . 30113 1 105 . 2 2 5 5 DC H1' H 1 5.505 0.003 24 . . . . B 14 DC H1' . 30113 1 106 . 2 2 5 5 DC H2' H 1 1.974 0.004 24 . . . . B 14 DC H2' . 30113 1 107 . 2 2 5 5 DC H2'' H 1 2.314 0.003 24 . . . . B 14 DC H2'' . 30113 1 108 . 2 2 5 5 DC H3' H 1 4.795 0.005 26 . . . . B 14 DC H3' . 30113 1 109 . 2 2 5 5 DC H4' H 1 4.056 0.006 22 . . . . B 14 DC H4' . 30113 1 110 . 2 2 5 5 DC H5 H 1 5.497 0.003 20 . . . . B 14 DC H5 . 30113 1 111 . 2 2 5 5 DC H6 H 1 7.370 0.003 44 . . . . B 14 DC H6 . 30113 1 112 . 2 2 5 5 DC P P 31 -0.50 . . . . . . B 14 DC P . 30113 1 113 . 2 2 6 6 DG H1' H 1 5.593 0.002 24 . . . . B 15 DG H1' . 30113 1 114 . 2 2 6 6 DG H2' H 1 2.620 0.004 24 . . . . B 15 DG H2' . 30113 1 115 . 2 2 6 6 DG H2'' H 1 2.731 0.004 24 . . . . B 15 DG H2'' . 30113 1 116 . 2 2 6 6 DG H3' H 1 4.970 0.005 26 . . . . B 15 DG H3' . 30113 1 117 . 2 2 6 6 DG H4' H 1 4.321 0.005 22 . . . . B 15 DG H4' . 30113 1 118 . 2 2 6 6 DG H8 H 1 7.773 0.002 40 . . . . B 15 DG H8 . 30113 1 119 . 2 2 6 6 DG P P 31 -0.40 . . . . . . B 15 DG P . 30113 1 120 . 2 2 7 7 DG H1' H 1 5.677 0.001 24 . . . . B 16 DG H1' . 30113 1 121 . 2 2 7 7 DG H2' H 1 2.603 0.004 24 . . . . B 16 DG H2' . 30113 1 122 . 2 2 7 7 DG H2'' H 1 2.746 0.002 24 . . . . B 16 DG H2'' . 30113 1 123 . 2 2 7 7 DG H3' H 1 5.001 0.005 26 . . . . B 16 DG H3' . 30113 1 124 . 2 2 7 7 DG H4' H 1 4.377 0.003 21 . . . . B 16 DG H4' . 30113 1 125 . 2 2 7 7 DG H8 H 1 7.718 0.001 40 . . . . B 16 DG H8 . 30113 1 126 . 2 2 7 7 DG P P 31 -0.48 . . . . . . B 16 DG P . 30113 1 127 . 2 2 8 8 DA H1' H 1 6.278 0.002 32 . . . . B 17 DA H1' . 30113 1 128 . 2 2 8 8 DA H2 H 1 8.010 0.002 12 . . . . B 17 DA H2 . 30113 1 129 . 2 2 8 8 DA H2' H 1 2.631 0.004 28 . . . . B 17 DA H2' . 30113 1 130 . 2 2 8 8 DA H2'' H 1 2.891 0.003 28 . . . . B 17 DA H2'' . 30113 1 131 . 2 2 8 8 DA H3' H 1 4.975 0.004 30 . . . . B 17 DA H3' . 30113 1 132 . 2 2 8 8 DA H4' H 1 4.440 0.003 21 . . . . B 17 DA H4' . 30113 1 133 . 2 2 8 8 DA H8 H 1 8.178 0.002 48 . . . . B 17 DA H8 . 30113 1 134 . 2 2 8 8 DA P P 31 -0.48 . . . . . . B 17 DA P . 30113 1 135 . 2 2 9 9 DT H1' H 1 6.124 0.001 20 . . . . B 18 DT H1' . 30113 1 136 . 2 2 9 9 DT H2' H 1 2.139 0.003 20 . . . . B 18 DT H2' . 30113 1 137 . 2 2 9 9 DT H2'' H 1 2.139 0.003 20 . . . . B 18 DT H2'' . 30113 1 138 . 2 2 9 9 DT H3' H 1 4.513 0.002 20 . . . . B 18 DT H3' . 30113 1 139 . 2 2 9 9 DT H4' H 1 4.021 0.003 17 . . . . B 18 DT H4' . 30113 1 140 . 2 2 9 9 DT H6 H 1 7.225 0.001 40 . . . . B 18 DT H6 . 30113 1 141 . 2 2 9 9 DT H71 H 1 1.451 0.001 31 . . . . B 18 DT H71 . 30113 1 142 . 2 2 9 9 DT H72 H 1 1.451 0.001 31 . . . . B 18 DT H71 . 30113 1 143 . 2 2 9 9 DT H73 H 1 1.451 0.001 31 . . . . B 18 DT H71 . 30113 1 144 . 2 2 9 9 DT P P 31 -0.67 . . . . . . B 18 DT P . 30113 1 stop_ save_