data_18279 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18279 _Entry.Title ; human CEB25 minisatellite G-quadruplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-02-20 _Entry.Accession_date 2012-02-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 Samir Amrane . . . 18279 2 Michael Adrian . . . 18279 3 Brahim Heddi . . . 18279 4 Alexandre Serero . . . 18279 5 Alain Nicolas . . . 18279 6 Jean-Louis Mergny . . . 18279 7 'Anh Tuan' Phan . . . 18279 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' . 18279 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID G-quadruplex . 18279 'human minisatellite' . 18279 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18279 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 56 18279 '1H chemical shifts' 233 18279 '31P chemical shifts' 25 18279 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 . . 2013-02-12 2012-02-20 update BMRB 'update entry citation' 18279 1 . . 2012-03-22 2012-02-20 original author 'original release' 18279 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KYO . 18279 PDB 2LPW 'BMRB Entry Tracking System' 18279 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18279 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22376028 _Citation.Full_citation . _Citation.Title 'Formation of pearl-necklace monomorphic G-quadruplexes in the human CEB25 minisatellite.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 134 _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 5807 _Citation.Page_last 5816 _Citation.Year 2012 _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 Samir Amrane . . . 18279 1 2 Michael Adrian . . . 18279 1 3 Brahim Heddi . . . 18279 1 4 Alexandre Serero . . . 18279 1 5 Alain Nicolas . . . 18279 1 6 Jean-Louis Mergny . . . 18279 1 7 'Anh Tuan' Phan . . . 18279 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18279 _Assembly.ID 1 _Assembly.Name 'human CEB25 minisatellite G-quadruplex' _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 (26-MER)' 1 $DNA_(26-MER) A . yes native no no . . . 18279 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(26-MER) _Entity.Sf_category entity _Entity.Sf_framecode DNA_(26-MER) _Entity.Entry_ID 18279 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(26-MER) _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 ; AAGGGTGGGTGTAAGTGTGG GTGGGT ; _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 26 _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 8275.375 _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 DA . 18279 1 2 2 DA . 18279 1 3 3 DG . 18279 1 4 4 DG . 18279 1 5 5 DG . 18279 1 6 6 DT . 18279 1 7 7 DG . 18279 1 8 8 DG . 18279 1 9 9 DG . 18279 1 10 10 DT . 18279 1 11 11 DG . 18279 1 12 12 DT . 18279 1 13 13 DA . 18279 1 14 14 DA . 18279 1 15 15 DG . 18279 1 16 16 DT . 18279 1 17 17 DG . 18279 1 18 18 DT . 18279 1 19 19 DG . 18279 1 20 20 DG . 18279 1 21 21 DG . 18279 1 22 22 DT . 18279 1 23 23 DG . 18279 1 24 24 DG . 18279 1 25 25 DG . 18279 1 26 26 DT . 18279 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 18279 1 . DA 2 2 18279 1 . DG 3 3 18279 1 . DG 4 4 18279 1 . DG 5 5 18279 1 . DT 6 6 18279 1 . DG 7 7 18279 1 . DG 8 8 18279 1 . DG 9 9 18279 1 . DT 10 10 18279 1 . DG 11 11 18279 1 . DT 12 12 18279 1 . DA 13 13 18279 1 . DA 14 14 18279 1 . DG 15 15 18279 1 . DT 16 16 18279 1 . DG 17 17 18279 1 . DT 18 18 18279 1 . DG 19 19 18279 1 . DG 20 20 18279 1 . DG 21 21 18279 1 . DT 22 22 18279 1 . DG 23 23 18279 1 . DG 24 24 18279 1 . DG 25 25 18279 1 . DT 26 26 18279 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 18279 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_(26-MER) . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18279 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 18279 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_(26-MER) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18279 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18279 _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 (26-MER)' 'natural abundance' . . 1 $DNA_(26-MER) . . . 0.2 2 mM . . . . 18279 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18279 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18279 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 18279 _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 18279 1 pH 7.00 . pH 18279 1 pressure 1 . atm 18279 1 temperature 298 . K 18279 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18279 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.30 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 18279 1 Goddard . . 18279 1 'Schwieters, Kuszewski, Tjandra and Clore' . . 18279 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18279 1 'data analysis' 18279 1 'structure solution' 18279 1 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 18279 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18279 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 18279 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 18279 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18279 _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 AMX . 400 . . . 18279 1 2 spectrometer_2 Bruker AMX . 600 . . . 18279 1 3 spectrometer_3 Bruker AMX . 700 . . . 18279 1 4 spectrometer_4 Bruker AMX . 800 . . . 18279 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 18279 _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 . . . . . . . . . . . . . . . . . . . . . 18279 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18279 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18279 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18279 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18279 1 6 '2D 1H-31P-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18279 1 7 '2D 1H-13C-HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18279 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 18279 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18279 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18279 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18279 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 18279 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 18279 _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' . . . 18279 1 2 '2D 1H-1H TOCSY' . . . 18279 1 3 '2D 1H-13C HSQC' . . . 18279 1 3 '2D 1H-13C HSQC' . . . 18279 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 5.620 0.01 1 . . . . A 1 DA H1' . 18279 1 2 . 1 1 1 1 DA H2 H 1 7.733 0.01 1 . . . . A 1 DA H2 . 18279 1 3 . 1 1 1 1 DA H2' H 1 1.603 0.01 1 . . . . A 1 DA H2' . 18279 1 4 . 1 1 1 1 DA H2'' H 1 1.961 0.01 1 . . . . A 1 DA H2'' . 18279 1 5 . 1 1 1 1 DA H3' H 1 4.470 0.01 1 . . . . A 1 DA H3' . 18279 1 6 . 1 1 1 1 DA H4' H 1 3.983 0.01 1 . . . . A 1 DA H4' . 18279 1 7 . 1 1 1 1 DA H5' H 1 3.442 0.01 1 . . . . A 1 DA H5' . 18279 1 8 . 1 1 1 1 DA H5'' H 1 3.444 0.01 1 . . . . A 1 DA H5'' . 18279 1 9 . 1 1 1 1 DA H8 H 1 7.733 0.01 1 . . . . A 1 DA H8 . 18279 1 10 . 1 1 1 1 DA C1' C 13 91.903 0.01 1 . . . . A 1 DA C1' . 18279 1 11 . 1 1 1 1 DA C2 C 13 158.438 0.01 1 . . . . A 1 DA C2 . 18279 1 12 . 1 1 1 1 DA C8 C 13 142.366 0.01 1 . . . . A 1 DA C8 . 18279 1 13 . 1 1 2 2 DA H1' H 1 5.362 0.01 1 . . . . A 2 DA H1' . 18279 1 14 . 1 1 2 2 DA H2 H 1 7.820 0.01 1 . . . . A 2 DA H2 . 18279 1 15 . 1 1 2 2 DA H2' H 1 2.679 0.01 1 . . . . A 2 DA H2' . 18279 1 16 . 1 1 2 2 DA H2'' H 1 2.620 0.01 1 . . . . A 2 DA H2'' . 18279 1 17 . 1 1 2 2 DA H3' H 1 4.880 0.01 1 . . . . A 2 DA H3' . 18279 1 18 . 1 1 2 2 DA H4' H 1 4.167 0.01 1 . . . . A 2 DA H4' . 18279 1 19 . 1 1 2 2 DA H5' H 1 3.844 0.01 1 . . . . A 2 DA H5' . 18279 1 20 . 1 1 2 2 DA H5'' H 1 3.937 0.01 1 . . . . A 2 DA H5'' . 18279 1 21 . 1 1 2 2 DA H8 H 1 7.966 0.01 1 . . . . A 2 DA H8 . 18279 1 22 . 1 1 2 2 DA C1' C 13 86.663 0.01 1 . . . . A 2 DA C1' . 18279 1 23 . 1 1 2 2 DA C2 C 13 158.360 0.01 1 . . . . A 2 DA C2 . 18279 1 24 . 1 1 2 2 DA C8 C 13 139.996 0.01 1 . . . . A 2 DA C8 . 18279 1 25 . 1 1 2 2 DA P P 31 -0.389 0.02 1 . . . . A 2 DA P . 18279 1 26 . 1 1 3 3 DG H1 H 1 11.754 0.01 1 . . . . A 3 DG H1 . 18279 1 27 . 1 1 3 3 DG H1' H 1 6.220 0.01 1 . . . . A 3 DG H1' . 18279 1 28 . 1 1 3 3 DG H2' H 1 2.946 0.01 1 . . . . A 3 DG H2' . 18279 1 29 . 1 1 3 3 DG H2'' H 1 3.137 0.01 1 . . . . A 3 DG H2'' . 18279 1 30 . 1 1 3 3 DG H3' H 1 5.092 0.01 1 . . . . A 3 DG H3' . 18279 1 31 . 1 1 3 3 DG H4' H 1 4.504 0.01 1 . . . . A 3 DG H4' . 18279 1 32 . 1 1 3 3 DG H5' H 1 4.054 0.01 1 . . . . A 3 DG H5' . 18279 1 33 . 1 1 3 3 DG H5'' H 1 4.128 0.01 1 . . . . A 3 DG H5'' . 18279 1 34 . 1 1 3 3 DG H8 H 1 8.098 0.01 1 . . . . A 3 DG H8 . 18279 1 35 . 1 1 3 3 DG C1' C 13 83.484 0.01 1 . . . . A 3 DG C1' . 18279 1 36 . 1 1 3 3 DG C8 C 13 136.935 0.01 1 . . . . A 3 DG C8 . 18279 1 37 . 1 1 3 3 DG P P 31 0.827 0.02 1 . . . . A 3 DG P . 18279 1 38 . 1 1 4 4 DG H1 H 1 11.266 0.01 1 . . . . A 4 DG H1 . 18279 1 39 . 1 1 4 4 DG H1' H 1 6.162 0.01 1 . . . . A 4 DG H1' . 18279 1 40 . 1 1 4 4 DG H2' H 1 2.636 0.01 1 . . . . A 4 DG H2' . 18279 1 41 . 1 1 4 4 DG H2'' H 1 2.943 0.01 1 . . . . A 4 DG H2'' . 18279 1 42 . 1 1 4 4 DG H3' H 1 5.013 0.01 1 . . . . A 4 DG H3' . 18279 1 43 . 1 1 4 4 DG H4' H 1 4.557 0.01 1 . . . . A 4 DG H4' . 18279 1 44 . 1 1 4 4 DG H5' H 1 4.322 0.01 1 . . . . A 4 DG H5' . 18279 1 45 . 1 1 4 4 DG H8 H 1 7.683 0.01 1 . . . . A 4 DG H8 . 18279 1 46 . 1 1 4 4 DG C1' C 13 91.068 0.01 1 . . . . A 4 DG C1' . 18279 1 47 . 1 1 4 4 DG C8 C 13 135.307 0.01 1 . . . . A 4 DG C8 . 18279 1 48 . 1 1 4 4 DG P P 31 -0.669 0.02 1 . . . . A 4 DG P . 18279 1 49 . 1 1 5 5 DG H1 H 1 11.126 0.01 1 . . . . A 5 DG H1 . 18279 1 50 . 1 1 5 5 DG H1' H 1 6.424 0.01 1 . . . . A 5 DG H1' . 18279 1 51 . 1 1 5 5 DG H2' H 1 2.654 0.01 1 . . . . A 5 DG H2' . 18279 1 52 . 1 1 5 5 DG H2'' H 1 2.552 0.01 1 . . . . A 5 DG H2'' . 18279 1 53 . 1 1 5 5 DG H3' H 1 5.105 0.01 1 . . . . A 5 DG H3' . 18279 1 54 . 1 1 5 5 DG H4' H 1 4.640 0.01 1 . . . . A 5 DG H4' . 18279 1 55 . 1 1 5 5 DG H5' H 1 4.419 0.01 1 . . . . A 5 DG H5' . 18279 1 56 . 1 1 5 5 DG H5'' H 1 4.306 0.01 1 . . . . A 5 DG H5'' . 18279 1 57 . 1 1 5 5 DG H8 H 1 7.703 0.01 1 . . . . A 5 DG H8 . 18279 1 58 . 1 1 5 5 DG C1' C 13 86.044 0.01 1 . . . . A 5 DG C1' . 18279 1 59 . 1 1 5 5 DG C8 C 13 136.469 0.01 1 . . . . A 5 DG C8 . 18279 1 60 . 1 1 5 5 DG P P 31 -1.109 0.02 1 . . . . A 5 DG P . 18279 1 61 . 1 1 6 6 DT H1' H 1 6.546 0.01 1 . . . . A 6 DT H1' . 18279 1 62 . 1 1 6 6 DT H2' H 1 2.470 0.01 1 . . . . A 6 DT H2' . 18279 1 63 . 1 1 6 6 DT H2'' H 1 2.685 0.01 1 . . . . A 6 DT H2'' . 18279 1 64 . 1 1 6 6 DT H3' H 1 5.137 0.01 1 . . . . A 6 DT H3' . 18279 1 65 . 1 1 6 6 DT H4' H 1 4.629 0.01 1 . . . . A 6 DT H4' . 18279 1 66 . 1 1 6 6 DT H6 H 1 7.861 0.01 1 . . . . A 6 DT H6 . 18279 1 67 . 1 1 6 6 DT H71 H 1 1.980 0.01 1 . . . . A 6 DT H71 . 18279 1 68 . 1 1 6 6 DT H72 H 1 1.980 0.01 1 . . . . A 6 DT H72 . 18279 1 69 . 1 1 6 6 DT H73 H 1 1.980 0.01 1 . . . . A 6 DT H73 . 18279 1 70 . 1 1 6 6 DT C1' C 13 92.218 0.01 1 . . . . A 6 DT C1' . 18279 1 71 . 1 1 6 6 DT C6 C 13 138.940 0.01 1 . . . . A 6 DT C6 . 18279 1 72 . 1 1 6 6 DT P P 31 -2.069 0.02 1 . . . . A 6 DT P . 18279 1 73 . 1 1 7 7 DG H1 H 1 11.706 0.01 1 . . . . A 7 DG H1 . 18279 1 74 . 1 1 7 7 DG H1' H 1 6.151 0.01 1 . . . . A 7 DG H1' . 18279 1 75 . 1 1 7 7 DG H2' H 1 2.406 0.01 1 . . . . A 7 DG H2' . 18279 1 76 . 1 1 7 7 DG H2'' H 1 2.911 0.01 1 . . . . A 7 DG H2'' . 18279 1 77 . 1 1 7 7 DG H3' H 1 5.172 0.01 1 . . . . A 7 DG H3' . 18279 1 78 . 1 1 7 7 DG H4' H 1 4.479 0.01 1 . . . . A 7 DG H4' . 18279 1 79 . 1 1 7 7 DG H5' H 1 4.279 0.01 1 . . . . A 7 DG H5' . 18279 1 80 . 1 1 7 7 DG H5'' H 1 4.357 0.01 1 . . . . A 7 DG H5'' . 18279 1 81 . 1 1 7 7 DG H8 H 1 8.039 0.01 1 . . . . A 7 DG H8 . 18279 1 82 . 1 1 7 7 DG C1' C 13 90.856 0.01 1 . . . . A 7 DG C1' . 18279 1 83 . 1 1 7 7 DG C8 C 13 136.049 0.01 1 . . . . A 7 DG C8 . 18279 1 84 . 1 1 7 7 DG P P 31 0.159 0.02 1 . . . . A 7 DG P . 18279 1 85 . 1 1 8 8 DG H1 H 1 11.598 0.01 1 . . . . A 8 DG H1 . 18279 1 86 . 1 1 8 8 DG H1' H 1 6.033 0.01 1 . . . . A 8 DG H1' . 18279 1 87 . 1 1 8 8 DG H2' H 1 2.541 0.01 1 . . . . A 8 DG H2' . 18279 1 88 . 1 1 8 8 DG H2'' H 1 2.716 0.01 1 . . . . A 8 DG H2'' . 18279 1 89 . 1 1 8 8 DG H3' H 1 5.065 0.01 1 . . . . A 8 DG H3' . 18279 1 90 . 1 1 8 8 DG H4' H 1 4.394 0.01 1 . . . . A 8 DG H4' . 18279 1 91 . 1 1 8 8 DG H8 H 1 7.973 0.01 1 . . . . A 8 DG H8 . 18279 1 92 . 1 1 8 8 DG C1' C 13 82.519 0.01 1 . . . . A 8 DG C1' . 18279 1 93 . 1 1 8 8 DG C8 C 13 136.934 0.01 1 . . . . A 8 DG C8 . 18279 1 94 . 1 1 8 8 DG P P 31 0.037 0.02 1 . . . . A 8 DG P . 18279 1 95 . 1 1 9 9 DG H1 H 1 11.329 0.01 1 . . . . A 9 DG H1 . 18279 1 96 . 1 1 9 9 DG H1' H 1 6.316 0.01 1 . . . . A 9 DG H1' . 18279 1 97 . 1 1 9 9 DG H2' H 1 1.776 0.01 1 . . . . A 9 DG H2' . 18279 1 98 . 1 1 9 9 DG H2'' H 1 2.532 0.01 1 . . . . A 9 DG H2'' . 18279 1 99 . 1 1 9 9 DG H3' H 1 4.865 0.01 1 . . . . A 9 DG H3' . 18279 1 100 . 1 1 9 9 DG H4' H 1 4.431 0.01 1 . . . . A 9 DG H4' . 18279 1 101 . 1 1 9 9 DG H5' H 1 4.199 0.01 1 . . . . A 9 DG H5' . 18279 1 102 . 1 1 9 9 DG H5'' H 1 4.196 0.01 1 . . . . A 9 DG H5'' . 18279 1 103 . 1 1 9 9 DG H8 H 1 7.748 0.01 1 . . . . A 9 DG H8 . 18279 1 104 . 1 1 9 9 DG C1' C 13 85.850 0.01 1 . . . . A 9 DG C1' . 18279 1 105 . 1 1 9 9 DG C8 C 13 136.241 0.01 1 . . . . A 9 DG C8 . 18279 1 106 . 1 1 9 9 DG P P 31 -0.476 0.02 1 . . . . A 9 DG P . 18279 1 107 . 1 1 10 10 DT H1' H 1 6.094 0.01 1 . . . . A 10 DT H1' . 18279 1 108 . 1 1 10 10 DT H2' H 1 1.989 0.01 1 . . . . A 10 DT H2' . 18279 1 109 . 1 1 10 10 DT H2'' H 1 2.292 0.01 1 . . . . A 10 DT H2'' . 18279 1 110 . 1 1 10 10 DT H3' H 1 4.734 0.01 1 . . . . A 10 DT H3' . 18279 1 111 . 1 1 10 10 DT H4' H 1 4.063 0.01 1 . . . . A 10 DT H4' . 18279 1 112 . 1 1 10 10 DT H5' H 1 3.832 0.01 1 . . . . A 10 DT H5' . 18279 1 113 . 1 1 10 10 DT H5'' H 1 3.920 0.01 1 . . . . A 10 DT H5'' . 18279 1 114 . 1 1 10 10 DT H6 H 1 7.383 0.01 1 . . . . A 10 DT H6 . 18279 1 115 . 1 1 10 10 DT H71 H 1 1.776 0.01 1 . . . . A 10 DT H71 . 18279 1 116 . 1 1 10 10 DT H72 H 1 1.776 0.01 1 . . . . A 10 DT H72 . 18279 1 117 . 1 1 10 10 DT H73 H 1 1.776 0.01 1 . . . . A 10 DT H73 . 18279 1 118 . 1 1 10 10 DT C1' C 13 91.306 0.01 1 . . . . A 10 DT C1' . 18279 1 119 . 1 1 10 10 DT C6 C 13 138.280 0.01 1 . . . . A 10 DT C6 . 18279 1 120 . 1 1 10 10 DT P P 31 -0.538 0.02 1 . . . . A 10 DT P . 18279 1 121 . 1 1 11 11 DG H1' H 1 6.090 0.01 1 . . . . A 11 DG H1' . 18279 1 122 . 1 1 11 11 DG H2' H 1 2.812 0.01 1 . . . . A 11 DG H2' . 18279 1 123 . 1 1 11 11 DG H2'' H 1 2.638 0.01 1 . . . . A 11 DG H2'' . 18279 1 124 . 1 1 11 11 DG H3' H 1 4.944 0.01 1 . . . . A 11 DG H3' . 18279 1 125 . 1 1 11 11 DG H4' H 1 4.365 0.01 1 . . . . A 11 DG H4' . 18279 1 126 . 1 1 11 11 DG H8 H 1 7.971 0.01 1 . . . . A 11 DG H8 . 18279 1 127 . 1 1 11 11 DG C1' C 13 88.318 0.01 1 . . . . A 11 DG C1' . 18279 1 128 . 1 1 11 11 DG C8 C 13 139.249 0.01 1 . . . . A 11 DG C8 . 18279 1 129 . 1 1 11 11 DG P P 31 -0.476 0.02 1 . . . . A 11 DG P . 18279 1 130 . 1 1 12 12 DT H1' H 1 5.883 0.01 1 . . . . A 12 DT H1' . 18279 1 131 . 1 1 12 12 DT H2' H 1 1.694 0.01 1 . . . . A 12 DT H2' . 18279 1 132 . 1 1 12 12 DT H2'' H 1 2.061 0.01 1 . . . . A 12 DT H2'' . 18279 1 133 . 1 1 12 12 DT H3' H 1 4.694 0.01 1 . . . . A 12 DT H3' . 18279 1 134 . 1 1 12 12 DT H4' H 1 3.888 0.01 1 . . . . A 12 DT H4' . 18279 1 135 . 1 1 12 12 DT H5' H 1 3.841 0.01 1 . . . . A 12 DT H5' . 18279 1 136 . 1 1 12 12 DT H5'' H 1 3.889 0.01 1 . . . . A 12 DT H5'' . 18279 1 137 . 1 1 12 12 DT H6 H 1 7.198 0.01 1 . . . . A 12 DT H6 . 18279 1 138 . 1 1 12 12 DT H71 H 1 1.684 0.01 1 . . . . A 12 DT H71 . 18279 1 139 . 1 1 12 12 DT H72 H 1 1.684 0.01 1 . . . . A 12 DT H72 . 18279 1 140 . 1 1 12 12 DT H73 H 1 1.684 0.01 1 . . . . A 12 DT H73 . 18279 1 141 . 1 1 12 12 DT C1' C 13 88.762 0.01 1 . . . . A 12 DT C1' . 18279 1 142 . 1 1 12 12 DT C6 C 13 137.791 0.01 1 . . . . A 12 DT C6 . 18279 1 143 . 1 1 12 12 DT P P 31 -0.538 0.02 1 . . . . A 12 DT P . 18279 1 144 . 1 1 13 13 DA H1' H 1 5.874 0.01 1 . . . . A 13 DA H1' . 18279 1 145 . 1 1 13 13 DA H2 H 1 7.924 0.01 1 . . . . A 13 DA H2 . 18279 1 146 . 1 1 13 13 DA H2' H 1 2.533 0.01 1 . . . . A 13 DA H2' . 18279 1 147 . 1 1 13 13 DA H2'' H 1 2.619 0.01 1 . . . . A 13 DA H2'' . 18279 1 148 . 1 1 13 13 DA H3' H 1 4.885 0.01 1 . . . . A 13 DA H3' . 18279 1 149 . 1 1 13 13 DA H4' H 1 4.240 0.01 1 . . . . A 13 DA H4' . 18279 1 150 . 1 1 13 13 DA H5' H 1 3.889 0.01 1 . . . . A 13 DA H5' . 18279 1 151 . 1 1 13 13 DA H5'' H 1 3.960 0.01 1 . . . . A 13 DA H5'' . 18279 1 152 . 1 1 13 13 DA H8 H 1 8.096 0.01 1 . . . . A 13 DA H8 . 18279 1 153 . 1 1 13 13 DA C1' C 13 87.134 0.01 1 . . . . A 13 DA C1' . 18279 1 154 . 1 1 13 13 DA C2 C 13 159.328 0.01 1 . . . . A 13 DA C2 . 18279 1 155 . 1 1 13 13 DA C8 C 13 141.670 0.01 1 . . . . A 13 DA C8 . 18279 1 156 . 1 1 13 13 DA P P 31 -0.669 0.02 1 . . . . A 13 DA P . 18279 1 157 . 1 1 14 14 DA H1' H 1 5.893 0.01 1 . . . . A 14 DA H1' . 18279 1 158 . 1 1 14 14 DA H2 H 1 7.797 0.01 1 . . . . A 14 DA H2 . 18279 1 159 . 1 1 14 14 DA H2' H 1 2.494 0.01 1 . . . . A 14 DA H2' . 18279 1 160 . 1 1 14 14 DA H2'' H 1 2.617 0.01 1 . . . . A 14 DA H2'' . 18279 1 161 . 1 1 14 14 DA H3' H 1 4.941 0.01 1 . . . . A 14 DA H3' . 18279 1 162 . 1 1 14 14 DA H4' H 1 4.348 0.01 1 . . . . A 14 DA H4' . 18279 1 163 . 1 1 14 14 DA H5' H 1 4.100 0.01 1 . . . . A 14 DA H5' . 18279 1 164 . 1 1 14 14 DA H8 H 1 8.085 0.01 1 . . . . A 14 DA H8 . 18279 1 165 . 1 1 14 14 DA C1' C 13 85.006 0.01 1 . . . . A 14 DA C1' . 18279 1 166 . 1 1 14 14 DA C2 C 13 158.950 0.01 1 . . . . A 14 DA C2 . 18279 1 167 . 1 1 14 14 DA C8 C 13 141.099 0.01 1 . . . . A 14 DA C8 . 18279 1 168 . 1 1 14 14 DA P P 31 -0.771 0.02 1 . . . . A 14 DA P . 18279 1 169 . 1 1 15 15 DG H1' H 1 5.807 0.01 1 . . . . A 15 DG H1' . 18279 1 170 . 1 1 15 15 DG H2' H 1 2.569 0.01 1 . . . . A 15 DG H2' . 18279 1 171 . 1 1 15 15 DG H2'' H 1 2.530 0.01 1 . . . . A 15 DG H2'' . 18279 1 172 . 1 1 15 15 DG H3' H 1 4.895 0.01 1 . . . . A 15 DG H3' . 18279 1 173 . 1 1 15 15 DG H4' H 1 4.336 0.01 1 . . . . A 15 DG H4' . 18279 1 174 . 1 1 15 15 DG H5' H 1 4.114 0.01 1 . . . . A 15 DG H5' . 18279 1 175 . 1 1 15 15 DG H5'' H 1 4.181 0.01 1 . . . . A 15 DG H5'' . 18279 1 176 . 1 1 15 15 DG H8 H 1 7.826 0.01 1 . . . . A 15 DG H8 . 18279 1 177 . 1 1 15 15 DG C1' C 13 85.083 0.01 1 . . . . A 15 DG C1' . 18279 1 178 . 1 1 15 15 DG C8 C 13 137.721 0.01 1 . . . . A 15 DG C8 . 18279 1 179 . 1 1 15 15 DG P P 31 -0.669 0.02 1 . . . . A 15 DG P . 18279 1 180 . 1 1 16 16 DT H1' H 1 5.957 0.01 1 . . . . A 16 DT H1' . 18279 1 181 . 1 1 16 16 DT H2' H 1 1.850 0.01 1 . . . . A 16 DT H2' . 18279 1 182 . 1 1 16 16 DT H2'' H 1 2.284 0.01 1 . . . . A 16 DT H2'' . 18279 1 183 . 1 1 16 16 DT H3' H 1 4.739 0.01 1 . . . . A 16 DT H3' . 18279 1 184 . 1 1 16 16 DT H4' H 1 4.162 0.01 1 . . . . A 16 DT H4' . 18279 1 185 . 1 1 16 16 DT H5' H 1 4.006 0.01 1 . . . . A 16 DT H5' . 18279 1 186 . 1 1 16 16 DT H5'' H 1 4.089 0.01 1 . . . . A 16 DT H5'' . 18279 1 187 . 1 1 16 16 DT H6 H 1 7.204 0.01 1 . . . . A 16 DT H6 . 18279 1 188 . 1 1 16 16 DT H71 H 1 1.548 0.01 1 . . . . A 16 DT H71 . 18279 1 189 . 1 1 16 16 DT H72 H 1 1.548 0.01 1 . . . . A 16 DT H72 . 18279 1 190 . 1 1 16 16 DT H73 H 1 1.548 0.01 1 . . . . A 16 DT H73 . 18279 1 191 . 1 1 16 16 DT C1' C 13 89.699 0.01 1 . . . . A 16 DT C1' . 18279 1 192 . 1 1 16 16 DT C6 C 13 137.791 0.01 1 . . . . A 16 DT C6 . 18279 1 193 . 1 1 16 16 DT P P 31 -0.592 0.02 1 . . . . A 16 DT P . 18279 1 194 . 1 1 17 17 DG H1' H 1 6.204 0.01 1 . . . . A 17 DG H1' . 18279 1 195 . 1 1 17 17 DG H2' H 1 2.747 0.01 1 . . . . A 17 DG H2' . 18279 1 196 . 1 1 17 17 DG H2'' H 1 2.593 0.01 1 . . . . A 17 DG H2'' . 18279 1 197 . 1 1 17 17 DG H3' H 1 4.972 0.01 1 . . . . A 17 DG H3' . 18279 1 198 . 1 1 17 17 DG H4' H 1 4.341 0.01 1 . . . . A 17 DG H4' . 18279 1 199 . 1 1 17 17 DG H5' H 1 4.078 0.01 1 . . . . A 17 DG H5' . 18279 1 200 . 1 1 17 17 DG H8 H 1 7.956 0.01 1 . . . . A 17 DG H8 . 18279 1 201 . 1 1 17 17 DG C1' C 13 87.540 0.01 1 . . . . A 17 DG C1' . 18279 1 202 . 1 1 17 17 DG C8 C 13 138.840 0.01 1 . . . . A 17 DG C8 . 18279 1 203 . 1 1 17 17 DG P P 31 -0.476 0.02 1 . . . . A 17 DG P . 18279 1 204 . 1 1 18 18 DT H1' H 1 5.714 0.01 1 . . . . A 18 DT H1' . 18279 1 205 . 1 1 18 18 DT H2' H 1 2.430 0.01 1 . . . . A 18 DT H2' . 18279 1 206 . 1 1 18 18 DT H2'' H 1 2.429 0.01 1 . . . . A 18 DT H2'' . 18279 1 207 . 1 1 18 18 DT H3' H 1 4.804 0.01 1 . . . . A 18 DT H3' . 18279 1 208 . 1 1 18 18 DT H4' H 1 4.181 0.01 1 . . . . A 18 DT H4' . 18279 1 209 . 1 1 18 18 DT H5' H 1 3.994 0.01 1 . . . . A 18 DT H5' . 18279 1 210 . 1 1 18 18 DT H5'' H 1 4.028 0.01 1 . . . . A 18 DT H5'' . 18279 1 211 . 1 1 18 18 DT H6 H 1 7.414 0.01 1 . . . . A 18 DT H6 . 18279 1 212 . 1 1 18 18 DT H71 H 1 1.311 0.01 1 . . . . A 18 DT H71 . 18279 1 213 . 1 1 18 18 DT H72 H 1 1.311 0.01 1 . . . . A 18 DT H72 . 18279 1 214 . 1 1 18 18 DT H73 H 1 1.311 0.01 1 . . . . A 18 DT H73 . 18279 1 215 . 1 1 18 18 DT C1' C 13 88.704 0.01 1 . . . . A 18 DT C1' . 18279 1 216 . 1 1 18 18 DT C6 C 13 137.433 0.01 1 . . . . A 18 DT C6 . 18279 1 217 . 1 1 18 18 DT P P 31 0.259 0.02 1 . . . . A 18 DT P . 18279 1 218 . 1 1 19 19 DG H1 H 1 11.929 0.01 1 . . . . A 19 DG H1 . 18279 1 219 . 1 1 19 19 DG H1' H 1 6.273 0.01 1 . . . . A 19 DG H1' . 18279 1 220 . 1 1 19 19 DG H2' H 1 3.009 0.01 1 . . . . A 19 DG H2' . 18279 1 221 . 1 1 19 19 DG H2'' H 1 3.189 0.01 1 . . . . A 19 DG H2'' . 18279 1 222 . 1 1 19 19 DG H3' H 1 5.142 0.01 1 . . . . A 19 DG H3' . 18279 1 223 . 1 1 19 19 DG H4' H 1 4.469 0.01 1 . . . . A 19 DG H4' . 18279 1 224 . 1 1 19 19 DG H5' H 1 4.045 0.01 1 . . . . A 19 DG H5' . 18279 1 225 . 1 1 19 19 DG H5'' H 1 4.099 0.01 1 . . . . A 19 DG H5'' . 18279 1 226 . 1 1 19 19 DG H8 H 1 8.221 0.01 1 . . . . A 19 DG H8 . 18279 1 227 . 1 1 19 19 DG C1' C 13 85.170 0.01 1 . . . . A 19 DG C1' . 18279 1 228 . 1 1 19 19 DG C8 C 13 137.292 0.01 1 . . . . A 19 DG C8 . 18279 1 229 . 1 1 19 19 DG P P 31 0.444 0.02 1 . . . . A 19 DG P . 18279 1 230 . 1 1 20 20 DG H1 H 1 11.290 0.01 1 . . . . A 20 DG H1 . 18279 1 231 . 1 1 20 20 DG H1' H 1 6.214 0.01 1 . . . . A 20 DG H1' . 18279 1 232 . 1 1 20 20 DG H2' H 1 2.726 0.01 1 . . . . A 20 DG H2' . 18279 1 233 . 1 1 20 20 DG H2'' H 1 2.982 0.01 1 . . . . A 20 DG H2'' . 18279 1 234 . 1 1 20 20 DG H3' H 1 5.097 0.01 1 . . . . A 20 DG H3' . 18279 1 235 . 1 1 20 20 DG H4' H 1 4.599 0.01 1 . . . . A 20 DG H4' . 18279 1 236 . 1 1 20 20 DG H5' H 1 4.380 0.01 1 . . . . A 20 DG H5' . 18279 1 237 . 1 1 20 20 DG H8 H 1 7.783 0.01 1 . . . . A 20 DG H8 . 18279 1 238 . 1 1 20 20 DG C1' C 13 84.833 0.01 1 . . . . A 20 DG C1' . 18279 1 239 . 1 1 20 20 DG C8 C 13 135.474 0.01 1 . . . . A 20 DG C8 . 18279 1 240 . 1 1 20 20 DG P P 31 -0.616 0.02 1 . . . . A 20 DG P . 18279 1 241 . 1 1 21 21 DG H1 H 1 11.013 0.01 1 . . . . A 21 DG H1 . 18279 1 242 . 1 1 21 21 DG H1' H 1 6.451 0.01 1 . . . . A 21 DG H1' . 18279 1 243 . 1 1 21 21 DG H2' H 1 2.674 0.01 1 . . . . A 21 DG H2' . 18279 1 244 . 1 1 21 21 DG H2'' H 1 2.569 0.01 1 . . . . A 21 DG H2'' . 18279 1 245 . 1 1 21 21 DG H3' H 1 5.117 0.01 1 . . . . A 21 DG H3' . 18279 1 246 . 1 1 21 21 DG H4' H 1 4.661 0.01 1 . . . . A 21 DG H4' . 18279 1 247 . 1 1 21 21 DG H5' H 1 4.443 0.01 1 . . . . A 21 DG H5' . 18279 1 248 . 1 1 21 21 DG H5'' H 1 4.324 0.01 1 . . . . A 21 DG H5'' . 18279 1 249 . 1 1 21 21 DG H8 H 1 7.779 0.01 1 . . . . A 21 DG H8 . 18279 1 250 . 1 1 21 21 DG C1' C 13 86.106 0.01 1 . . . . A 21 DG C1' . 18279 1 251 . 1 1 21 21 DG C8 C 13 136.532 0.01 1 . . . . A 21 DG C8 . 18279 1 252 . 1 1 21 21 DG P P 31 -1.050 0.02 1 . . . . A 21 DG P . 18279 1 253 . 1 1 22 22 DT H1' H 1 6.550 0.01 1 . . . . A 22 DT H1' . 18279 1 254 . 1 1 22 22 DT H2' H 1 2.485 0.01 1 . . . . A 22 DT H2' . 18279 1 255 . 1 1 22 22 DT H2'' H 1 2.699 0.01 1 . . . . A 22 DT H2'' . 18279 1 256 . 1 1 22 22 DT H3' H 1 5.153 0.01 1 . . . . A 22 DT H3' . 18279 1 257 . 1 1 22 22 DT H4' H 1 4.623 0.01 1 . . . . A 22 DT H4' . 18279 1 258 . 1 1 22 22 DT H6 H 1 7.873 0.01 1 . . . . A 22 DT H6 . 18279 1 259 . 1 1 22 22 DT H71 H 1 1.995 0.01 1 . . . . A 22 DT H71 . 18279 1 260 . 1 1 22 22 DT H72 H 1 1.995 0.01 1 . . . . A 22 DT H72 . 18279 1 261 . 1 1 22 22 DT H73 H 1 1.995 0.01 1 . . . . A 22 DT H73 . 18279 1 262 . 1 1 22 22 DT C1' C 13 92.218 0.01 1 . . . . A 22 DT C1' . 18279 1 263 . 1 1 22 22 DT C6 C 13 138.960 0.01 1 . . . . A 22 DT C6 . 18279 1 264 . 1 1 22 22 DT P P 31 -2.069 0.02 1 . . . . A 22 DT P . 18279 1 265 . 1 1 23 23 DG H1 H 1 10.761 0.01 1 . . . . A 23 DG H1 . 18279 1 266 . 1 1 23 23 DG H1' H 1 6.174 0.01 1 . . . . A 23 DG H1' . 18279 1 267 . 1 1 23 23 DG H2' H 1 2.405 0.01 1 . . . . A 23 DG H2' . 18279 1 268 . 1 1 23 23 DG H2'' H 1 2.882 0.01 1 . . . . A 23 DG H2'' . 18279 1 269 . 1 1 23 23 DG H3' H 1 5.159 0.01 1 . . . . A 23 DG H3' . 18279 1 270 . 1 1 23 23 DG H4' H 1 4.494 0.01 1 . . . . A 23 DG H4' . 18279 1 271 . 1 1 23 23 DG H5' H 1 4.292 0.01 1 . . . . A 23 DG H5' . 18279 1 272 . 1 1 23 23 DG H5'' H 1 4.357 0.01 1 . . . . A 23 DG H5'' . 18279 1 273 . 1 1 23 23 DG H8 H 1 8.035 0.01 1 . . . . A 23 DG H8 . 18279 1 274 . 1 1 23 23 DG C1' C 13 83.498 0.01 1 . . . . A 23 DG C1' . 18279 1 275 . 1 1 23 23 DG C8 C 13 135.750 0.01 1 . . . . A 23 DG C8 . 18279 1 276 . 1 1 23 23 DG P P 31 0.159 0.02 1 . . . . A 23 DG P . 18279 1 277 . 1 1 24 24 DG H1 H 1 11.455 0.01 1 . . . . A 24 DG H1 . 18279 1 278 . 1 1 24 24 DG H1' H 1 5.992 0.01 1 . . . . A 24 DG H1' . 18279 1 279 . 1 1 24 24 DG H2' H 1 2.716 0.01 1 . . . . A 24 DG H2' . 18279 1 280 . 1 1 24 24 DG H2'' H 1 2.660 0.01 1 . . . . A 24 DG H2'' . 18279 1 281 . 1 1 24 24 DG H3' H 1 5.083 0.01 1 . . . . A 24 DG H3' . 18279 1 282 . 1 1 24 24 DG H4' H 1 4.527 0.01 1 . . . . A 24 DG H4' . 18279 1 283 . 1 1 24 24 DG H5' H 1 4.205 0.01 1 . . . . A 24 DG H5' . 18279 1 284 . 1 1 24 24 DG H5'' H 1 4.275 0.01 1 . . . . A 24 DG H5'' . 18279 1 285 . 1 1 24 24 DG H8 H 1 7.976 0.01 1 . . . . A 24 DG H8 . 18279 1 286 . 1 1 24 24 DG C1' C 13 82.166 0.01 1 . . . . A 24 DG C1' . 18279 1 287 . 1 1 24 24 DG C8 C 13 136.934 0.01 1 . . . . A 24 DG C8 . 18279 1 288 . 1 1 24 24 DG P P 31 -0.024 0.02 1 . . . . A 24 DG P . 18279 1 289 . 1 1 25 25 DG H1 H 1 11.250 0.01 1 . . . . A 25 DG H1 . 18279 1 290 . 1 1 25 25 DG H1' H 1 6.212 0.01 1 . . . . A 25 DG H1' . 18279 1 291 . 1 1 25 25 DG H2' H 1 2.780 0.01 1 . . . . A 25 DG H2' . 18279 1 292 . 1 1 25 25 DG H2'' H 1 2.592 0.01 1 . . . . A 25 DG H2'' . 18279 1 293 . 1 1 25 25 DG H3' H 1 4.849 0.01 1 . . . . A 25 DG H3' . 18279 1 294 . 1 1 25 25 DG H4' H 1 4.508 0.01 1 . . . . A 25 DG H4' . 18279 1 295 . 1 1 25 25 DG H5' H 1 4.269 0.01 1 . . . . A 25 DG H5' . 18279 1 296 . 1 1 25 25 DG H5'' H 1 4.270 0.01 1 . . . . A 25 DG H5'' . 18279 1 297 . 1 1 25 25 DG H8 H 1 7.676 0.01 1 . . . . A 25 DG H8 . 18279 1 298 . 1 1 25 25 DG C1' C 13 85.807 0.01 1 . . . . A 25 DG C1' . 18279 1 299 . 1 1 25 25 DG C8 C 13 135.178 0.01 1 . . . . A 25 DG C8 . 18279 1 300 . 1 1 25 25 DG P P 31 -0.170 0.02 1 . . . . A 25 DG P . 18279 1 301 . 1 1 26 26 DT H1' H 1 5.871 0.01 1 . . . . A 26 DT H1' . 18279 1 302 . 1 1 26 26 DT H2' H 1 2.019 0.01 1 . . . . A 26 DT H2' . 18279 1 303 . 1 1 26 26 DT H2'' H 1 2.036 0.01 1 . . . . A 26 DT H2'' . 18279 1 304 . 1 1 26 26 DT H3' H 1 4.398 0.01 1 . . . . A 26 DT H3' . 18279 1 305 . 1 1 26 26 DT H4' H 1 3.938 0.01 1 . . . . A 26 DT H4' . 18279 1 306 . 1 1 26 26 DT H5' H 1 4.049 0.01 1 . . . . A 26 DT H5' . 18279 1 307 . 1 1 26 26 DT H5'' H 1 4.217 0.01 1 . . . . A 26 DT H5'' . 18279 1 308 . 1 1 26 26 DT H6 H 1 7.115 0.01 1 . . . . A 26 DT H6 . 18279 1 309 . 1 1 26 26 DT H71 H 1 1.453 0.01 1 . . . . A 26 DT H71 . 18279 1 310 . 1 1 26 26 DT H72 H 1 1.453 0.01 1 . . . . A 26 DT H72 . 18279 1 311 . 1 1 26 26 DT H73 H 1 1.453 0.01 1 . . . . A 26 DT H73 . 18279 1 312 . 1 1 26 26 DT C1' C 13 89.312 0.01 1 . . . . A 26 DT C1' . 18279 1 313 . 1 1 26 26 DT C6 C 13 137.183 0.01 1 . . . . A 26 DT C6 . 18279 1 314 . 1 1 26 26 DT P P 31 -0.538 0.02 1 . . . . A 26 DT P . 18279 1 stop_ save_