data_25686 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25686 _Entry.Title ; Structure of a G-quadruplex in the Long Terminal Repeat of the proviral HIV-1 genome ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-02 _Entry.Accession_date 2015-07-02 _Entry.Last_release_date 2016-06-27 _Entry.Original_release_date 2016-06-27 _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 Beatrice 'De Nicola' . . . . 25686 2 'Christopher Jacques' Lech . . . . 25686 3 Sagar Regmi . . . . 25686 4 Brahim Heddi . . . . 25686 5 Sara Richter . . . . 25686 6 'Anh Tuan' Phan . . . . 25686 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 1 'not applicable' 'not applicable' . 25686 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 25686 G-quadruplex . 25686 HIV-1 . 25686 'Long Terminal Repeat of HIV-1 genome' . 25686 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25686 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 209 25686 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 . . 2016-08-12 2015-07-02 update BMRB 'update entry citation' 25686 1 . . 2016-06-27 2015-07-02 original author 'original release' 25686 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N4Y 'BMRB Entry Tracking System' 25686 stop_ save_ ############### # Citations # ############### save_citation1 _Citation.Sf_category citations _Citation.Sf_framecode citation1 _Citation.Entry_ID 25686 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27298260 _Citation.Full_citation . _Citation.Title ; Structure of a G-quadruplex in the Long Terminal Repeat of the proviral HIV-1 genome ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 13 _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 6442 _Citation.Page_last 6451 _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 Beatrice 'de Nicola' . . . . 25686 1 2 'Christopher Jacques' Lech . . . . 25686 1 3 Sagar Regmi . . . . 25686 1 4 Brahim Heddi . . . . 25686 1 5 Sara Richter . . . . 25686 1 6 'Anh Tuan' Phan . . . . 25686 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25686 _Assembly.ID 1 _Assembly.Name 'G-quadruplex in the Long Terminal Repeat of the proviral HIV-1 genome' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 (5'-D(*CP*TP*GP*GP*GP*CP*GP*GP*GP*AP*CP*TP*GP*GP*GP*GP*AP*GP*TP*GP*GP*T)-3')" 1 $DNA_(5'-D(*CP*TP*GP*GP*GP*CP*GP*GP*GP*AP*CP*TP*GP*GP*GP*GP*AP*GP*TP*GP*GP*T)-3') A . yes native no no . . . 25686 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*CP*TP*GP*GP*GP*CP*GP*GP*GP*AP*CP*TP*GP*GP*GP*GP*AP*GP*TP*GP*GP*T)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*TP*GP*GP*GP*CP*GP*GP*GP*AP*CP*TP*GP*GP*GP*GP*AP*GP*TP*GP*GP*T)-3') _Entity.Entry_ID 25686 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*TP*GP*GP*GP*CP*GP*GP*GP*AP*CP*TP*GP*GP*GP*GP*AP*GP*TP*GP*GP*T)-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 ; CTGGGCGGGACTGGGGAGTG GT ; _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 22 _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 6945.505 _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 1 DC . 25686 1 2 2 DT . 25686 1 3 3 DG . 25686 1 4 4 DG . 25686 1 5 5 DG . 25686 1 6 6 DC . 25686 1 7 7 DG . 25686 1 8 8 DG . 25686 1 9 9 DG . 25686 1 10 10 DA . 25686 1 11 11 DC . 25686 1 12 12 DT . 25686 1 13 13 DG . 25686 1 14 14 DG . 25686 1 15 15 DG . 25686 1 16 16 DG . 25686 1 17 17 DA . 25686 1 18 18 DG . 25686 1 19 19 DT . 25686 1 20 20 DG . 25686 1 21 21 DG . 25686 1 22 22 DT . 25686 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 25686 1 . DT 2 2 25686 1 . DG 3 3 25686 1 . DG 4 4 25686 1 . DG 5 5 25686 1 . DC 6 6 25686 1 . DG 7 7 25686 1 . DG 8 8 25686 1 . DG 9 9 25686 1 . DA 10 10 25686 1 . DC 11 11 25686 1 . DT 12 12 25686 1 . DG 13 13 25686 1 . DG 14 14 25686 1 . DG 15 15 25686 1 . DG 16 16 25686 1 . DA 17 17 25686 1 . DG 18 18 25686 1 . DT 19 19 25686 1 . DG 20 20 25686 1 . DG 21 21 25686 1 . DT 22 22 25686 1 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 25686 _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 $DNA_(5'-D(*CP*TP*GP*GP*GP*CP*GP*GP*GP*AP*CP*TP*GP*GP*GP*GP*AP*GP*TP*GP*GP*T)-3') . 12721 virus . HIV viruses . . Viruses . Lentivirus . . . . . . . . . . . . . . 25686 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 25686 _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 $DNA_(5'-D(*CP*TP*GP*GP*GP*CP*GP*GP*GP*AP*CP*TP*GP*GP*GP*GP*AP*GP*TP*GP*GP*T)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . 25686 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25686 _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 (5'-D(*CP*TP*GP*GP*GP*CP*GP*GP*GP*AP*CP*TP*GP*GP*GP*GP*AP*GP*TP*GP*GP*T)-3')" 'natural abundance' . . 1 $DNA_(5'-D(*CP*TP*GP*GP*GP*CP*GP*GP*GP*AP*CP*TP*GP*GP*GP*GP*AP*GP*TP*GP*GP*T)-3') . . . 0.1 1 mM . . . . 25686 1 2 K+ 'natural abundance' . . . . . . 10 . . mM . . . . 25686 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25686 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25686 1 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 25686 _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' 90 . mM 25686 1 pH 7.0 . pH 25686 1 pressure 1 . atm 25686 1 temperature 298 . K 25686 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25686 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25686 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25686 1 'data analysis' 25686 1 'peak picking' 25686 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25686 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25686 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25686 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25686 _Software.ID 3 _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' . . 25686 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25686 3 'structure solution' 25686 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25686 _Software.ID 4 _Software.Name AMBER _Software.Version . _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' . . 25686 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25686 4 'structure solution' 25686 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 25686 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25686 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 25686 _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 Avance . 600 . . . 25686 1 2 spectrometer_2 Bruker Avance . 700 . . . 25686 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 25686 _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 . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25686 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25686 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25686 1 4 '1D JR-HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25686 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 25686 _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 0.00 internal direct 1.000000000 . . . . . 25686 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 25686 _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 1H-1H NOESY' . . . 25686 1 2 '2D 1H-1H TOCSY' . . . 25686 1 4 '1D JR-HMQC' . . . 25686 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 1 $SPARKY . . 25686 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 H1' H 1 5.882 0.05 . 1 . . . A 1 DC H1' . 25686 1 2 . 1 1 1 1 DC H2' H 1 1.926 0.05 . 1 . . . A 1 DC H2' . 25686 1 3 . 1 1 1 1 DC H2'' H 1 2.422 0.05 . 1 . . . A 1 DC H2'' . 25686 1 4 . 1 1 1 1 DC H3' H 1 4.594 0.05 . 1 . . . A 1 DC H3' . 25686 1 5 . 1 1 1 1 DC H4' H 1 3.972 0.05 . 1 . . . A 1 DC H4' . 25686 1 6 . 1 1 1 1 DC H5 H 1 5.737 0.05 . 1 . . . A 1 DC H5 . 25686 1 7 . 1 1 1 1 DC H5' H 1 3.566 0.05 . 2 . . . A 1 DC H5' . 25686 1 8 . 1 1 1 1 DC H5'' H 1 3.566 0.05 . 2 . . . A 1 DC H5'' . 25686 1 9 . 1 1 1 1 DC H6 H 1 7.561 0.05 . 1 . . . A 1 DC H6 . 25686 1 10 . 1 1 2 2 DT H1' H 1 5.802 0.05 . 1 . . . A 2 DT H1' . 25686 1 11 . 1 1 2 2 DT H2' H 1 2.091 0.05 . 1 . . . A 2 DT H2' . 25686 1 12 . 1 1 2 2 DT H2'' H 1 2.398 0.05 . 1 . . . A 2 DT H2'' . 25686 1 13 . 1 1 2 2 DT H3' H 1 4.734 0.05 . 1 . . . A 2 DT H3' . 25686 1 14 . 1 1 2 2 DT H4' H 1 4.030 0.05 . 1 . . . A 2 DT H4' . 25686 1 15 . 1 1 2 2 DT H5' H 1 3.793 0.05 . 1 . . . A 2 DT H5' . 25686 1 16 . 1 1 2 2 DT H5'' H 1 3.585 0.05 . 1 . . . A 2 DT H5'' . 25686 1 17 . 1 1 2 2 DT H6 H 1 7.344 0.05 . 1 . . . A 2 DT H6 . 25686 1 18 . 1 1 2 2 DT H71 H 1 1.483 0.05 . 2 . . . A 2 DT H71 . 25686 1 19 . 1 1 2 2 DT H72 H 1 1.483 0.05 . 2 . . . A 2 DT H72 . 25686 1 20 . 1 1 2 2 DT H73 H 1 1.483 0.05 . 2 . . . A 2 DT H73 . 25686 1 21 . 1 1 3 3 DG H1 H 1 12.034 0.05 . 1 . . . A 3 DG H1 . 25686 1 22 . 1 1 3 3 DG H1' H 1 6.171 0.05 . 1 . . . A 3 DG H1' . 25686 1 23 . 1 1 3 3 DG H2' H 1 2.867 0.05 . 1 . . . A 3 DG H2' . 25686 1 24 . 1 1 3 3 DG H2'' H 1 3.102 0.05 . 1 . . . A 3 DG H2'' . 25686 1 25 . 1 1 3 3 DG H3' H 1 4.999 0.05 . 1 . . . A 3 DG H3' . 25686 1 26 . 1 1 3 3 DG H4' H 1 4.467 0.05 . 1 . . . A 3 DG H4' . 25686 1 27 . 1 1 3 3 DG H5' H 1 4.113 0.05 . 2 . . . A 3 DG H5' . 25686 1 28 . 1 1 3 3 DG H5'' H 1 4.113 0.05 . 2 . . . A 3 DG H5'' . 25686 1 29 . 1 1 3 3 DG H8 H 1 8.147 0.05 . 1 . . . A 3 DG H8 . 25686 1 30 . 1 1 4 4 DG H1 H 1 11.393 0.05 . 1 . . . A 4 DG H1 . 25686 1 31 . 1 1 4 4 DG H1' H 1 6.216 0.05 . 1 . . . A 4 DG H1' . 25686 1 32 . 1 1 4 4 DG H2' H 1 2.706 0.05 . 1 . . . A 4 DG H2' . 25686 1 33 . 1 1 4 4 DG H2'' H 1 2.961 0.05 . 1 . . . A 4 DG H2'' . 25686 1 34 . 1 1 4 4 DG H3' H 1 5.017 0.05 . 1 . . . A 4 DG H3' . 25686 1 35 . 1 1 4 4 DG H4' H 1 4.586 0.05 . 1 . . . A 4 DG H4' . 25686 1 36 . 1 1 4 4 DG H5' H 1 4.333 0.05 . 1 . . . A 4 DG H5' . 25686 1 37 . 1 1 4 4 DG H5'' H 1 4.366 0.05 . 2 . . . A 4 DG H5'' . 25686 1 38 . 1 1 4 4 DG H8 H 1 7.802 0.05 . 1 . . . A 4 DG H8 . 25686 1 39 . 1 1 4 4 DG H21 H 1 6.815 0.05 . 1 . . . A 4 DG H21 . 25686 1 40 . 1 1 4 4 DG H22 H 1 9.260 0.05 . 1 . . . A 4 DG H22 . 25686 1 41 . 1 1 5 5 DG H1 H 1 11.206 0.05 . 1 . . . A 5 DG H1 . 25686 1 42 . 1 1 5 5 DG H1' H 1 6.460 0.05 . 1 . . . A 5 DG H1' . 25686 1 43 . 1 1 5 5 DG H2' H 1 2.688 0.05 . 1 . . . A 5 DG H2' . 25686 1 44 . 1 1 5 5 DG H2'' H 1 2.585 0.05 . 1 . . . A 5 DG H2'' . 25686 1 45 . 1 1 5 5 DG H3' H 1 5.104 0.05 . 1 . . . A 5 DG H3' . 25686 1 46 . 1 1 5 5 DG H4' H 1 4.663 0.05 . 1 . . . A 5 DG H4' . 25686 1 47 . 1 1 5 5 DG H5' H 1 4.309 0.05 . 2 . . . A 5 DG H5' . 25686 1 48 . 1 1 5 5 DG H5'' H 1 4.309 0.05 . 2 . . . A 5 DG H5'' . 25686 1 49 . 1 1 5 5 DG H8 H 1 7.808 0.05 . 1 . . . A 5 DG H8 . 25686 1 50 . 1 1 6 6 DC H1' H 1 6.507 0.05 . 1 . . . A 6 DC H1' . 25686 1 51 . 1 1 6 6 DC H2' H 1 2.413 0.05 . 1 . . . A 6 DC H2' . 25686 1 52 . 1 1 6 6 DC H2'' H 1 2.748 0.05 . 1 . . . A 6 DC H2'' . 25686 1 53 . 1 1 6 6 DC H3' H 1 5.118 0.05 . 1 . . . A 6 DC H3' . 25686 1 54 . 1 1 6 6 DC H4' H 1 4.657 0.05 . 1 . . . A 6 DC H4' . 25686 1 55 . 1 1 6 6 DC H5 H 1 6.191 0.05 . 1 . . . A 6 DC H5 . 25686 1 56 . 1 1 6 6 DC H5' H 1 4.382 0.05 . 1 . . . A 6 DC H5' . 25686 1 57 . 1 1 6 6 DC H5'' H 1 4.300 0.05 . 1 . . . A 6 DC H5'' . 25686 1 58 . 1 1 6 6 DC H6 H 1 8.027 0.05 . 1 . . . A 6 DC H6 . 25686 1 59 . 1 1 7 7 DG H1 H 1 11.617 0.05 . 1 . . . A 7 DG H1 . 25686 1 60 . 1 1 7 7 DG H1' H 1 6.179 0.05 . 1 . . . A 7 DG H1' . 25686 1 61 . 1 1 7 7 DG H2' H 1 2.499 0.05 . 1 . . . A 7 DG H2' . 25686 1 62 . 1 1 7 7 DG H2'' H 1 2.924 0.05 . 1 . . . A 7 DG H2'' . 25686 1 63 . 1 1 7 7 DG H3' H 1 5.175 0.05 . 1 . . . A 7 DG H3' . 25686 1 64 . 1 1 7 7 DG H4' H 1 4.484 0.05 . 1 . . . A 7 DG H4' . 25686 1 65 . 1 1 7 7 DG H5' H 1 4.363 0.05 . 1 . . . A 7 DG H5' . 25686 1 66 . 1 1 7 7 DG H5'' H 1 4.288 0.05 . 1 . . . A 7 DG H5'' . 25686 1 67 . 1 1 7 7 DG H8 H 1 8.042 0.05 . 1 . . . A 7 DG H8 . 25686 1 68 . 1 1 8 8 DG H1 H 1 11.689 0.05 . 1 . . . A 8 DG H1 . 25686 1 69 . 1 1 8 8 DG H1' H 1 6.021 0.05 . 1 . . . A 8 DG H1' . 25686 1 70 . 1 1 8 8 DG H2' H 1 2.658 0.05 . 1 . . . A 8 DG H2' . 25686 1 71 . 1 1 8 8 DG H2'' H 1 2.681 0.05 . 1 . . . A 8 DG H2'' . 25686 1 72 . 1 1 8 8 DG H3' H 1 4.956 0.05 . 1 . . . A 8 DG H3' . 25686 1 73 . 1 1 8 8 DG H4' H 1 4.483 0.05 . 1 . . . A 8 DG H4' . 25686 1 74 . 1 1 8 8 DG H5' H 1 4.274 0.05 . 2 . . . A 8 DG H5' . 25686 1 75 . 1 1 8 8 DG H5'' H 1 4.274 0.05 . 2 . . . A 8 DG H5'' . 25686 1 76 . 1 1 8 8 DG H8 H 1 7.995 0.05 . 1 . . . A 8 DG H8 . 25686 1 77 . 1 1 9 9 DG H1 H 1 11.344 0.05 . 1 . . . A 9 DG H1 . 25686 1 78 . 1 1 9 9 DG H1' H 1 6.302 0.05 . 1 . . . A 9 DG H1' . 25686 1 79 . 1 1 9 9 DG H2' H 1 2.488 0.05 . 2 . . . A 9 DG H2' . 25686 1 80 . 1 1 9 9 DG H2'' H 1 2.488 0.05 . 2 . . . A 9 DG H2'' . 25686 1 81 . 1 1 9 9 DG H3' H 1 4.798 0.05 . 1 . . . A 9 DG H3' . 25686 1 82 . 1 1 9 9 DG H4' H 1 4.000 0.05 . 1 . . . A 9 DG H4' . 25686 1 83 . 1 1 9 9 DG H5' H 1 3.299 0.05 . 1 . . . A 9 DG H5' . 25686 1 84 . 1 1 9 9 DG H5'' H 1 3.555 0.05 . 1 . . . A 9 DG H5'' . 25686 1 85 . 1 1 9 9 DG H8 H 1 7.736 0.05 . 1 . . . A 9 DG H8 . 25686 1 86 . 1 1 10 10 DA H1' H 1 6.436 0.05 . 1 . . . A 10 DA H1' . 25686 1 87 . 1 1 10 10 DA H2 H 1 8.183 0.05 . 1 . . . A 10 DA H2 . 25686 1 88 . 1 1 10 10 DA H2' H 1 2.974 0.05 . 1 . . . A 10 DA H2' . 25686 1 89 . 1 1 10 10 DA H2'' H 1 2.845 0.05 . 1 . . . A 10 DA H2'' . 25686 1 90 . 1 1 10 10 DA H3' H 1 5.021 0.05 . 1 . . . A 10 DA H3' . 25686 1 91 . 1 1 10 10 DA H4' H 1 4.440 0.05 . 1 . . . A 10 DA H4' . 25686 1 92 . 1 1 10 10 DA H5' H 1 4.203 0.05 . 1 . . . A 10 DA H5' . 25686 1 93 . 1 1 10 10 DA H5'' H 1 4.120 0.05 . 1 . . . A 10 DA H5'' . 25686 1 94 . 1 1 10 10 DA H8 H 1 8.419 0.05 . 1 . . . A 10 DA H8 . 25686 1 95 . 1 1 11 11 DC H1' H 1 6.347 0.05 . 1 . . . A 11 DC H1' . 25686 1 96 . 1 1 11 11 DC H2' H 1 2.384 0.05 . 1 . . . A 11 DC H2' . 25686 1 97 . 1 1 11 11 DC H2'' H 1 2.637 0.05 . 1 . . . A 11 DC H2'' . 25686 1 98 . 1 1 11 11 DC H3' H 1 4.913 0.05 . 1 . . . A 11 DC H3' . 25686 1 99 . 1 1 11 11 DC H4' H 1 4.467 0.05 . 1 . . . A 11 DC H4' . 25686 1 100 . 1 1 11 11 DC H5 H 1 6.090 0.05 . 1 . . . A 11 DC H5 . 25686 1 101 . 1 1 11 11 DC H5' H 1 4.171 0.05 . 2 . . . A 11 DC H5' . 25686 1 102 . 1 1 11 11 DC H5'' H 1 4.171 0.05 . 2 . . . A 11 DC H5'' . 25686 1 103 . 1 1 11 11 DC H6 H 1 7.965 0.05 . 1 . . . A 11 DC H6 . 25686 1 104 . 1 1 12 12 DT H1' H 1 6.124 0.05 . 1 . . . A 12 DT H1' . 25686 1 105 . 1 1 12 12 DT H2' H 1 1.817 0.05 . 1 . . . A 12 DT H2' . 25686 1 106 . 1 1 12 12 DT H2'' H 1 2.297 0.05 . 1 . . . A 12 DT H2'' . 25686 1 107 . 1 1 12 12 DT H3' H 1 4.745 0.05 . 1 . . . A 12 DT H3' . 25686 1 108 . 1 1 12 12 DT H4' H 1 4.219 0.05 . 1 . . . A 12 DT H4' . 25686 1 109 . 1 1 12 12 DT H5' H 1 4.022 0.05 . 2 . . . A 12 DT H5' . 25686 1 110 . 1 1 12 12 DT H5'' H 1 4.022 0.05 . 2 . . . A 12 DT H5'' . 25686 1 111 . 1 1 12 12 DT H6 H 1 7.578 0.05 . 1 . . . A 12 DT H6 . 25686 1 112 . 1 1 12 12 DT H71 H 1 1.917 0.05 . 1 . . . A 12 DT H71 . 25686 1 113 . 1 1 12 12 DT H72 H 1 1.917 0.05 . 1 . . . A 12 DT H72 . 25686 1 114 . 1 1 12 12 DT H73 H 1 1.917 0.05 . 1 . . . A 12 DT H73 . 25686 1 115 . 1 1 13 13 DG H1' H 1 6.067 0.05 . 1 . . . A 13 DG H1' . 25686 1 116 . 1 1 13 13 DG H2' H 1 2.889 0.05 . 1 . . . A 13 DG H2' . 25686 1 117 . 1 1 13 13 DG H2'' H 1 2.765 0.05 . 1 . . . A 13 DG H2'' . 25686 1 118 . 1 1 13 13 DG H3' H 1 5.047 0.05 . 1 . . . A 13 DG H3' . 25686 1 119 . 1 1 13 13 DG H4' H 1 4.356 0.05 . 1 . . . A 13 DG H4' . 25686 1 120 . 1 1 13 13 DG H5' H 1 3.980 0.05 . 2 . . . A 13 DG H5' . 25686 1 121 . 1 1 13 13 DG H5'' H 1 3.980 0.05 . 2 . . . A 13 DG H5'' . 25686 1 122 . 1 1 13 13 DG H8 H 1 7.898 0.05 . 1 . . . A 13 DG H8 . 25686 1 123 . 1 1 14 14 DG H1 H 1 11.959 0.05 . 1 . . . A 14 DG H1 . 25686 1 124 . 1 1 14 14 DG H1' H 1 6.213 0.05 . 1 . . . A 14 DG H1' . 25686 1 125 . 1 1 14 14 DG H2' H 1 2.821 0.05 . 1 . . . A 14 DG H2' . 25686 1 126 . 1 1 14 14 DG H2'' H 1 3.113 0.05 . 1 . . . A 14 DG H2'' . 25686 1 127 . 1 1 14 14 DG H3' H 1 5.081 0.05 . 1 . . . A 14 DG H3' . 25686 1 128 . 1 1 14 14 DG H4' H 1 4.496 0.05 . 1 . . . A 14 DG H4' . 25686 1 129 . 1 1 14 14 DG H5' H 1 4.156 0.05 . 1 . . . A 14 DG H5' . 25686 1 130 . 1 1 14 14 DG H5'' H 1 4.155 0.05 . 2 . . . A 14 DG H5'' . 25686 1 131 . 1 1 14 14 DG H8 H 1 8.178 0.05 . 1 . . . A 14 DG H8 . 25686 1 132 . 1 1 15 15 DG H1 H 1 11.355 0.05 . 1 . . . A 15 DG H1 . 25686 1 133 . 1 1 15 15 DG H1' H 1 6.260 0.05 . 1 . . . A 15 DG H1' . 25686 1 134 . 1 1 15 15 DG H2' H 1 2.733 0.05 . 1 . . . A 15 DG H2' . 25686 1 135 . 1 1 15 15 DG H2'' H 1 2.997 0.05 . 1 . . . A 15 DG H2'' . 25686 1 136 . 1 1 15 15 DG H3' H 1 5.078 0.05 . 1 . . . A 15 DG H3' . 25686 1 137 . 1 1 15 15 DG H4' H 1 4.616 0.05 . 1 . . . A 15 DG H4' . 25686 1 138 . 1 1 15 15 DG H5' H 1 4.338 0.05 . 1 . . . A 15 DG H5' . 25686 1 139 . 1 1 15 15 DG H5'' H 1 4.338 0.05 . 1 . . . A 15 DG H5'' . 25686 1 140 . 1 1 15 15 DG H8 H 1 7.878 0.05 . 1 . . . A 15 DG H8 . 25686 1 141 . 1 1 15 15 DG H21 H 1 7.010 0.05 . 1 . . . A 15 DG H21 . 25686 1 142 . 1 1 15 15 DG H22 H 1 9.530 0.05 . 1 . . . A 15 DG H22 . 25686 1 143 . 1 1 16 16 DG H1 H 1 11.086 0.05 . 1 . . . A 16 DG H1 . 25686 1 144 . 1 1 16 16 DG H1' H 1 6.521 0.05 . 1 . . . A 16 DG H1' . 25686 1 145 . 1 1 16 16 DG H2' H 1 2.673 0.05 . 1 . . . A 16 DG H2' . 25686 1 146 . 1 1 16 16 DG H2'' H 1 2.611 0.05 . 1 . . . A 16 DG H2'' . 25686 1 147 . 1 1 16 16 DG H3' H 1 5.120 0.05 . 1 . . . A 16 DG H3' . 25686 1 148 . 1 1 16 16 DG H4' H 1 4.735 0.05 . 1 . . . A 16 DG H4' . 25686 1 149 . 1 1 16 16 DG H5' H 1 4.478 0.05 . 1 . . . A 16 DG H5' . 25686 1 150 . 1 1 16 16 DG H5'' H 1 4.478 0.05 . 1 . . . A 16 DG H5'' . 25686 1 151 . 1 1 16 16 DG H8 H 1 7.802 0.05 . 1 . . . A 16 DG H8 . 25686 1 152 . 1 1 17 17 DA H1' H 1 6.653 0.05 . 1 . . . A 17 DA H1' . 25686 1 153 . 1 1 17 17 DA H2 H 1 8.136 0.05 . 1 . . . A 17 DA H2 . 25686 1 154 . 1 1 17 17 DA H2' H 1 2.680 0.05 . 1 . . . A 17 DA H2' . 25686 1 155 . 1 1 17 17 DA H2'' H 1 2.943 0.05 . 1 . . . A 17 DA H2'' . 25686 1 156 . 1 1 17 17 DA H3' H 1 5.287 0.05 . 1 . . . A 17 DA H3' . 25686 1 157 . 1 1 17 17 DA H4' H 1 4.528 0.05 . 1 . . . A 17 DA H4' . 25686 1 158 . 1 1 17 17 DA H5' H 1 4.337 0.05 . 1 . . . A 17 DA H5' . 25686 1 159 . 1 1 17 17 DA H5'' H 1 4.410 0.05 . 1 . . . A 17 DA H5'' . 25686 1 160 . 1 1 17 17 DA H8 H 1 8.454 0.05 . 1 . . . A 17 DA H8 . 25686 1 161 . 1 1 18 18 DG H1 H 1 11.579 0.05 . 1 . . . A 18 DG H1 . 25686 1 162 . 1 1 18 18 DG H1' H 1 6.305 0.05 . 1 . . . A 18 DG H1' . 25686 1 163 . 1 1 18 18 DG H2' H 1 2.917 0.05 . 1 . . . A 18 DG H2' . 25686 1 164 . 1 1 18 18 DG H2'' H 1 2.730 0.05 . 1 . . . A 18 DG H2'' . 25686 1 165 . 1 1 18 18 DG H3' H 1 5.046 0.05 . 1 . . . A 18 DG H3' . 25686 1 166 . 1 1 18 18 DG H4' H 1 4.794 0.05 . 1 . . . A 18 DG H4' . 25686 1 167 . 1 1 18 18 DG H5' H 1 4.440 0.05 . 2 . . . A 18 DG H5' . 25686 1 168 . 1 1 18 18 DG H5'' H 1 4.440 0.05 . 2 . . . A 18 DG H5'' . 25686 1 169 . 1 1 18 18 DG H8 H 1 8.175 0.05 . 1 . . . A 18 DG H8 . 25686 1 170 . 1 1 19 19 DT H1' H 1 5.715 0.05 . 1 . . . A 19 DT H1' . 25686 1 171 . 1 1 19 19 DT H2' H 1 2.055 0.05 . 1 . . . A 19 DT H2' . 25686 1 172 . 1 1 19 19 DT H2'' H 1 2.501 0.05 . 1 . . . A 19 DT H2'' . 25686 1 173 . 1 1 19 19 DT H3' H 1 4.711 0.05 . 1 . . . A 19 DT H3' . 25686 1 174 . 1 1 19 19 DT H4' H 1 4.323 0.05 . 1 . . . A 19 DT H4' . 25686 1 175 . 1 1 19 19 DT H5' H 1 4.038 0.05 . 2 . . . A 19 DT H5' . 25686 1 176 . 1 1 19 19 DT H5'' H 1 4.038 0.05 . 2 . . . A 19 DT H5'' . 25686 1 177 . 1 1 19 19 DT H6 H 1 7.137 0.05 . 1 . . . A 19 DT H6 . 25686 1 178 . 1 1 19 19 DT H71 H 1 1.819 0.05 . 1 . . . A 19 DT H71 . 25686 1 179 . 1 1 19 19 DT H72 H 1 1.819 0.05 . 1 . . . A 19 DT H72 . 25686 1 180 . 1 1 19 19 DT H73 H 1 1.819 0.05 . 1 . . . A 19 DT H73 . 25686 1 181 . 1 1 20 20 DG H1 H 1 11.519 0.05 . 1 . . . A 20 DG H1 . 25686 1 182 . 1 1 20 20 DG H1' H 1 6.110 0.05 . 1 . . . A 20 DG H1' . 25686 1 183 . 1 1 20 20 DG H2' H 1 2.602 0.05 . 1 . . . A 20 DG H2' . 25686 1 184 . 1 1 20 20 DG H2'' H 1 2.791 0.05 . 1 . . . A 20 DG H2'' . 25686 1 185 . 1 1 20 20 DG H3' H 1 5.068 0.05 . 1 . . . A 20 DG H3' . 25686 1 186 . 1 1 20 20 DG H4' H 1 4.537 0.05 . 1 . . . A 20 DG H4' . 25686 1 187 . 1 1 20 20 DG H5' H 1 4.265 0.05 . 2 . . . A 20 DG H5' . 25686 1 188 . 1 1 20 20 DG H5'' H 1 4.265 0.05 . 2 . . . A 20 DG H5'' . 25686 1 189 . 1 1 20 20 DG H8 H 1 7.613 0.05 . 1 . . . A 20 DG H8 . 25686 1 190 . 1 1 21 21 DG H1 H 1 11.324 0.05 . 1 . . . A 21 DG H1 . 25686 1 191 . 1 1 21 21 DG H1' H 1 6.262 0.05 . 1 . . . A 21 DG H1' . 25686 1 192 . 1 1 21 21 DG H2' H 1 2.588 0.05 . 1 . . . A 21 DG H2' . 25686 1 193 . 1 1 21 21 DG H2'' H 1 2.848 0.05 . 1 . . . A 21 DG H2'' . 25686 1 194 . 1 1 21 21 DG H3' H 1 4.968 0.05 . 1 . . . A 21 DG H3' . 25686 1 195 . 1 1 21 21 DG H4' H 1 4.550 0.05 . 1 . . . A 21 DG H4' . 25686 1 196 . 1 1 21 21 DG H5' H 1 4.240 0.05 . 2 . . . A 21 DG H5' . 25686 1 197 . 1 1 21 21 DG H5'' H 1 4.240 0.05 . 2 . . . A 21 DG H5'' . 25686 1 198 . 1 1 21 21 DG H8 H 1 7.919 0.05 . 1 . . . A 21 DG H8 . 25686 1 199 . 1 1 22 22 DT H1' H 1 5.969 0.05 . 1 . . . A 22 DT H1' . 25686 1 200 . 1 1 22 22 DT H2' H 1 2.112 0.05 . 2 . . . A 22 DT H2' . 25686 1 201 . 1 1 22 22 DT H2'' H 1 2.112 0.05 . 2 . . . A 22 DT H2'' . 25686 1 202 . 1 1 22 22 DT H3' H 1 4.471 0.05 . 1 . . . A 22 DT H3' . 25686 1 203 . 1 1 22 22 DT H4' H 1 3.999 0.05 . 1 . . . A 22 DT H4' . 25686 1 204 . 1 1 22 22 DT H5' H 1 4.248 0.05 . 1 . . . A 22 DT H5' . 25686 1 205 . 1 1 22 22 DT H5'' H 1 4.096 0.05 . 1 . . . A 22 DT H5'' . 25686 1 206 . 1 1 22 22 DT H6 H 1 7.188 0.05 . 1 . . . A 22 DT H6 . 25686 1 207 . 1 1 22 22 DT H71 H 1 1.545 0.05 . 1 . . . A 22 DT H71 . 25686 1 208 . 1 1 22 22 DT H72 H 1 1.545 0.05 . 1 . . . A 22 DT H72 . 25686 1 209 . 1 1 22 22 DT H73 H 1 1.545 0.05 . 1 . . . A 22 DT H73 . 25686 1 stop_ save_