data_6430 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6430 _Entry.Title ; 1H and 31P chemical shift assignments for HIV-1 integrase inhibitor 93del ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-12-13 _Entry.Accession_date 2004-12-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 'Anh Tuan' Phan . . . 6430 2 Vitaly Kuryavyi . . . 6430 3 Jin-Biao Ma . . . 6430 4 Aurelie Faure . . . 6430 5 Marie-Line Andreola . . . 6430 6 Dinshaw Patel . J. . 6430 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6430 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 148 6430 '31P chemical shifts' 15 6430 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-07-15 2004-12-13 update BMRB 'update DNA residue label to two-letter code' 6430 1 . . 2009-07-06 2004-12-13 original author 'original release' 6430 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6430 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; An interlocked dimeric parallel-stranded DNA quadruplex: a potent inhibitor of HIV-1 integrase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 102 _Citation.Journal_issue 3 _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 634 _Citation.Page_last 639 _Citation.Year 2005 _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 'Anh Tuan' Phan . . . 6430 1 2 Vitaly Kuryavyi . . . 6430 1 3 Jin-Biao Ma . . . 6430 1 4 Aurelie Faure . . . 6430 1 5 Marie-Line Andreola . . . 6430 1 6 Dinshaw Patel . J. . 6430 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'dimeric G-quadruplex' 6430 1 'DNA aptamer' 6430 1 'HIV-1 integrase' 6430 1 'inhibitor design' 6430 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_93del _Assembly.Sf_category assembly _Assembly.Sf_framecode system_93del _Assembly.Entry_ID 6430 _Assembly.ID 1 _Assembly.Name 'HIV-1 integrase inhibitor, 93del' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 6430 1 stop_ 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 '93del subunit 1' 1 $93del . . . native . . . . . 6430 1 2 '93del subunit 2' 1 $93del . . . native . . . . . 6430 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1Y8D . . . . . . 6430 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 93del abbreviation 6430 1 'HIV-1 integrase inhibitor, 93del' system 6430 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'HIV-1 integrase inhibitor' 6430 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_93del _Entity.Sf_category entity _Entity.Sf_framecode 93del _Entity.Entry_ID 6430 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HIV-1 integrase inhibitor' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGGGTGGGAGGAGGGT _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; 93del is a potent nanomolar inhibitor of HIV-1 integrase. This guanine-rich DNA sequence adopts an unusually stable dimeric quadruplex in K+ solution involving six continuously stacked G-tetrads. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 93del abbreviation 6430 1 'HIV-1 integrase inhibitor' common 6430 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 6430 1 2 . DG . 6430 1 3 . DG . 6430 1 4 . DG . 6430 1 5 . DT . 6430 1 6 . DG . 6430 1 7 . DG . 6430 1 8 . DG . 6430 1 9 . DA . 6430 1 10 . DG . 6430 1 11 . DG . 6430 1 12 . DA . 6430 1 13 . DG . 6430 1 14 . DG . 6430 1 15 . DG . 6430 1 16 . DT . 6430 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 6430 1 . DG 2 2 6430 1 . DG 3 3 6430 1 . DG 4 4 6430 1 . DT 5 5 6430 1 . DG 6 6 6430 1 . DG 7 7 6430 1 . DG 8 8 6430 1 . DA 9 9 6430 1 . DG 10 10 6430 1 . DG 11 11 6430 1 . DA 12 12 6430 1 . DG 13 13 6430 1 . DG 14 14 6430 1 . DG 15 15 6430 1 . DT 16 16 6430 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 6430 _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 $93del . . . . . . . . unclassified . . . . . . . . . . . . . . . . . . . . . . . . 6430 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 6430 _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 $93del . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6430 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6430 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'HIV-1 integrase inhibitor' . . . 1 $93del . . 2.0 1.5 2.5 mM . . . . 6430 1 2 K+ . . . . . . . 0.09 . . M . . . . 6430 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6430 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'HIV-1 integrase inhibitor' . . . 1 $93del . . 9.0 8.5 9.5 mM . . . . 6430 2 2 K+ . . . . . . . 0.09 . . M . . . . 6430 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 6430 _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 6430 1 pH 7.0 0.2 n/a 6430 1 temperature 298 2 K 6430 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 6430 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . 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 6430 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity INOVA' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6430 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity INOVA' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 6430 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6430 _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 Varian 'Unity INOVA' . 500 . . . 6430 1 2 NMR_spectrometer_2 Varian 'Unity INOVA' . 600 . . . 6430 1 3 NMR_spectrometer_3 Bruker AVANCE . 600 . . . 6430 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 6430 _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 '1H-15N JRHMQC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 6430 1 2 '1H-15N HMBC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 6430 1 3 '1H-13C JRHMBC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 6430 1 4 '1H-13C HMBC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 6430 1 5 '1H-13C HSQC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 6430 1 6 '1H-13C sHMBC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 6430 1 7 '1H-31P TOCSY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 6430 1 8 '1H-31P HSQC' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 6430 1 9 '1H-1H COSY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 6430 1 10 '1H-1H TOCSY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 6430 1 11 '1H-1H JRNOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 6430 1 12 '1H-1H NOESY' . . . . . . . . . . . . . . . . 1 $condition_1 . . . . . . . . . . . . . . . . . . . . . 6430 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6430 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N JRHMQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6430 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-15N HMBC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6430 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-13C JRHMBC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6430 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-13C HMBC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6430 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6430 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-13C sHMBC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6430 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H-31P TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6430 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '1H-31P HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6430 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '1H-1H COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6430 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 6430 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '1H-1H JRNOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 6430 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6430 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6430 1 P 31 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.404808636 . . . . . . . . . 6430 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6430 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6430 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DG H8 H 1 6.07 0.05 . 1 . . . . . . . . 6430 1 2 . 1 1 1 1 DG H1 H 1 11.39 0.05 . 1 . . . . . . . . 6430 1 3 . 1 1 1 1 DG H1' H 1 4.1 0.05 . 1 . . . . . . . . 6430 1 4 . 1 1 1 1 DG H2' H 1 2.04 0.05 . 1 . . . . . . . . 6430 1 5 . 1 1 1 1 DG H2'' H 1 2.7 0.05 . 1 . . . . . . . . 6430 1 6 . 1 1 1 1 DG H3' H 1 4.83 0.05 . 1 . . . . . . . . 6430 1 7 . 1 1 1 1 DG H4' H 1 4.3 0.05 . 1 . . . . . . . . 6430 1 8 . 1 1 1 1 DG H5' H 1 4.37 0.05 . 2 . . . . . . . . 6430 1 9 . 1 1 1 1 DG H5'' H 1 3.87 0.05 . 2 . . . . . . . . 6430 1 10 . 1 1 2 2 DG H8 H 1 7.81 0.05 . 1 . . . . . . . . 6430 1 11 . 1 1 2 2 DG H1 H 1 11.45 0.05 . 1 . . . . . . . . 6430 1 12 . 1 1 2 2 DG H1' H 1 5.84 0.05 . 1 . . . . . . . . 6430 1 13 . 1 1 2 2 DG H2' H 1 2.47 0.05 . 1 . . . . . . . . 6430 1 14 . 1 1 2 2 DG H2'' H 1 2.71 0.05 . 1 . . . . . . . . 6430 1 15 . 1 1 2 2 DG H3' H 1 5.07 0.05 . 1 . . . . . . . . 6430 1 16 . 1 1 2 2 DG H4' H 1 4.29 0.05 . 1 . . . . . . . . 6430 1 17 . 1 1 2 2 DG H5' H 1 4.3 0.05 . 2 . . . . . . . . 6430 1 18 . 1 1 2 2 DG H5'' H 1 3.4 0.05 . 2 . . . . . . . . 6430 1 19 . 1 1 2 2 DG P P 31 -4.36 0.05 . 1 . . . . . . . . 6430 1 20 . 1 1 3 3 DG H8 H 1 7.68 0.05 . 1 . . . . . . . . 6430 1 21 . 1 1 3 3 DG H1 H 1 11.35 0.05 . 1 . . . . . . . . 6430 1 22 . 1 1 3 3 DG H1' H 1 6.19 0.05 . 1 . . . . . . . . 6430 1 23 . 1 1 3 3 DG H2' H 1 2.68 0.05 . 1 . . . . . . . . 6430 1 24 . 1 1 3 3 DG H2'' H 1 2.94 0.05 . 1 . . . . . . . . 6430 1 25 . 1 1 3 3 DG H3' H 1 5.03 0.05 . 1 . . . . . . . . 6430 1 26 . 1 1 3 3 DG H4' H 1 4.64 0.05 . 1 . . . . . . . . 6430 1 27 . 1 1 3 3 DG H5' H 1 4.38 0.05 . 2 . . . . . . . . 6430 1 28 . 1 1 3 3 DG H5'' H 1 4.39 0.05 . 2 . . . . . . . . 6430 1 29 . 1 1 3 3 DG P P 31 -3.92 0.05 . 1 . . . . . . . . 6430 1 30 . 1 1 4 4 DG H8 H 1 7.82 0.05 . 1 . . . . . . . . 6430 1 31 . 1 1 4 4 DG H1 H 1 11.37 0.05 . 1 . . . . . . . . 6430 1 32 . 1 1 4 4 DG H1' H 1 6.42 0.05 . 1 . . . . . . . . 6430 1 33 . 1 1 4 4 DG H2' H 1 2.7 0.05 . 1 . . . . . . . . 6430 1 34 . 1 1 4 4 DG H2'' H 1 2.55 0.05 . 1 . . . . . . . . 6430 1 35 . 1 1 4 4 DG H3' H 1 5.12 0.05 . 1 . . . . . . . . 6430 1 36 . 1 1 4 4 DG H4' H 1 4.63 0.05 . 1 . . . . . . . . 6430 1 37 . 1 1 4 4 DG H5' H 1 4.27 0.05 . 2 . . . . . . . . 6430 1 38 . 1 1 4 4 DG H5'' H 1 4.36 0.05 . 2 . . . . . . . . 6430 1 39 . 1 1 4 4 DG P P 31 -4.62 0.05 . 1 . . . . . . . . 6430 1 40 . 1 1 5 5 DT H6 H 1 7.88 0.05 . 1 . . . . . . . . 6430 1 41 . 1 1 5 5 DT H71 H 1 2.01 0.05 . 1 . . . . . . . . 6430 1 42 . 1 1 5 5 DT H72 H 1 2.01 0.05 . 1 . . . . . . . . 6430 1 43 . 1 1 5 5 DT H73 H 1 2.01 0.05 . 1 . . . . . . . . 6430 1 44 . 1 1 5 5 DT H1' H 1 6.56 0.05 . 1 . . . . . . . . 6430 1 45 . 1 1 5 5 DT H2' H 1 2.5 0.05 . 1 . . . . . . . . 6430 1 46 . 1 1 5 5 DT H2'' H 1 2.71 0.05 . 1 . . . . . . . . 6430 1 47 . 1 1 5 5 DT H3' H 1 5.08 0.05 . 1 . . . . . . . . 6430 1 48 . 1 1 5 5 DT H4' H 1 4.6 0.05 . 1 . . . . . . . . 6430 1 49 . 1 1 5 5 DT H5' H 1 4.26 0.05 . 2 . . . . . . . . 6430 1 50 . 1 1 5 5 DT H5'' H 1 4.36 0.05 . 2 . . . . . . . . 6430 1 51 . 1 1 5 5 DT P P 31 -5.65 0.05 . 1 . . . . . . . . 6430 1 52 . 1 1 6 6 DG H8 H 1 7.61 0.05 . 1 . . . . . . . . 6430 1 53 . 1 1 6 6 DG H1 H 1 10.90 0.05 . 1 . . . . . . . . 6430 1 54 . 1 1 6 6 DG H1' H 1 6.03 0.05 . 1 . . . . . . . . 6430 1 55 . 1 1 6 6 DG H2' H 1 2.55 0.05 . 1 . . . . . . . . 6430 1 56 . 1 1 6 6 DG H2'' H 1 2.89 0.05 . 1 . . . . . . . . 6430 1 57 . 1 1 6 6 DG H3' H 1 4.95 0.05 . 1 . . . . . . . . 6430 1 58 . 1 1 6 6 DG H4' H 1 4.57 0.05 . 1 . . . . . . . . 6430 1 59 . 1 1 6 6 DG H5' H 1 4.35 0.05 . 2 . . . . . . . . 6430 1 60 . 1 1 6 6 DG H5'' H 1 4.4 0.05 . 2 . . . . . . . . 6430 1 61 . 1 1 6 6 DG P P 31 -3.08 0.05 . 1 . . . . . . . . 6430 1 62 . 1 1 7 7 DG H8 H 1 7.92 0.05 . 1 . . . . . . . . 6430 1 63 . 1 1 7 7 DG H1 H 1 11.03 0.05 . 1 . . . . . . . . 6430 1 64 . 1 1 7 7 DG H1' H 1 6.27 0.05 . 1 . . . . . . . . 6430 1 65 . 1 1 7 7 DG H2' H 1 2.75 0.05 . 1 . . . . . . . . 6430 1 66 . 1 1 7 7 DG H2'' H 1 2.92 0.05 . 1 . . . . . . . . 6430 1 67 . 1 1 7 7 DG H3' H 1 5.1 0.05 . 1 . . . . . . . . 6430 1 68 . 1 1 7 7 DG H4' H 1 4.71 0.05 . 1 . . . . . . . . 6430 1 69 . 1 1 7 7 DG H5' H 1 4.35 0.05 . 2 . . . . . . . . 6430 1 70 . 1 1 7 7 DG H5'' H 1 4.37 0.05 . 2 . . . . . . . . 6430 1 71 . 1 1 7 7 DG P P 31 -4.04 0.05 . 1 . . . . . . . . 6430 1 72 . 1 1 8 8 DG H8 H 1 7.55 0.05 . 1 . . . . . . . . 6430 1 73 . 1 1 8 8 DG H1 H 1 11.32 0.05 . 1 . . . . . . . . 6430 1 74 . 1 1 8 8 DG H1' H 1 6.17 0.05 . 1 . . . . . . . . 6430 1 75 . 1 1 8 8 DG H2' H 1 2.3 0.05 . 1 . . . . . . . . 6430 1 76 . 1 1 8 8 DG H2'' H 1 2.3 0.05 . 1 . . . . . . . . 6430 1 77 . 1 1 8 8 DG H3' H 1 4.74 0.05 . 1 . . . . . . . . 6430 1 78 . 1 1 8 8 DG H4' H 1 3.01 0.05 . 1 . . . . . . . . 6430 1 79 . 1 1 8 8 DG H5' H 1 3.79 0.05 . 2 . . . . . . . . 6430 1 80 . 1 1 8 8 DG H5'' H 1 3.8 0.05 . 2 . . . . . . . . 6430 1 81 . 1 1 8 8 DG P P 31 -4.74 0.05 . 1 . . . . . . . . 6430 1 82 . 1 1 9 9 DA H8 H 1 9.1 0.05 . 1 . . . . . . . . 6430 1 83 . 1 1 9 9 DA H2 H 1 8.5 0.05 . 1 . . . . . . . . 6430 1 84 . 1 1 9 9 DA H1' H 1 6.66 0.05 . 1 . . . . . . . . 6430 1 85 . 1 1 9 9 DA H2' H 1 3.19 0.05 . 1 . . . . . . . . 6430 1 86 . 1 1 9 9 DA H2'' H 1 3.32 0.05 . 1 . . . . . . . . 6430 1 87 . 1 1 9 9 DA H3' H 1 5.53 0.05 . 1 . . . . . . . . 6430 1 88 . 1 1 9 9 DA H4' H 1 4.41 0.05 . 1 . . . . . . . . 6430 1 89 . 1 1 9 9 DA H5' H 1 3.98 0.05 . 2 . . . . . . . . 6430 1 90 . 1 1 9 9 DA H5'' H 1 4.17 0.05 . 2 . . . . . . . . 6430 1 91 . 1 1 9 9 DA P P 31 -2.96 0.05 . 1 . . . . . . . . 6430 1 92 . 1 1 10 10 DG H8 H 1 7.77 0.05 . 1 . . . . . . . . 6430 1 93 . 1 1 10 10 DG H1 H 1 10.93 0.05 . 1 . . . . . . . . 6430 1 94 . 1 1 10 10 DG H1' H 1 6.16 0.05 . 1 . . . . . . . . 6430 1 95 . 1 1 10 10 DG H2' H 1 2.49 0.05 . 1 . . . . . . . . 6430 1 96 . 1 1 10 10 DG H2'' H 1 2.81 0.05 . 1 . . . . . . . . 6430 1 97 . 1 1 10 10 DG H3' H 1 4.99 0.05 . 1 . . . . . . . . 6430 1 98 . 1 1 10 10 DG H4' H 1 4.43 0.05 . 1 . . . . . . . . 6430 1 99 . 1 1 10 10 DG H5' H 1 4.37 0.05 . 2 . . . . . . . . 6430 1 100 . 1 1 10 10 DG H5'' H 1 3.87 0.05 . 2 . . . . . . . . 6430 1 101 . 1 1 10 10 DG P P 31 -3.15 0.05 . 1 . . . . . . . . 6430 1 102 . 1 1 11 11 DG H8 H 1 8.04 0.05 . 1 . . . . . . . . 6430 1 103 . 1 1 11 11 DG H1 H 1 10.92 0.05 . 1 . . . . . . . . 6430 1 104 . 1 1 11 11 DG H1' H 1 6.48 0.05 . 1 . . . . . . . . 6430 1 105 . 1 1 11 11 DG H2' H 1 2.72 0.05 . 1 . . . . . . . . 6430 1 106 . 1 1 11 11 DG H2'' H 1 2.51 0.05 . 1 . . . . . . . . 6430 1 107 . 1 1 11 11 DG H3' H 1 5.07 0.05 . 1 . . . . . . . . 6430 1 108 . 1 1 11 11 DG H4' H 1 4.67 0.05 . 1 . . . . . . . . 6430 1 109 . 1 1 11 11 DG H5' H 1 4.23 0.05 . 2 . . . . . . . . 6430 1 110 . 1 1 11 11 DG H5'' H 1 4.34 0.05 . 2 . . . . . . . . 6430 1 111 . 1 1 11 11 DG P P 31 -4.51 0.05 . 1 . . . . . . . . 6430 1 112 . 1 1 12 12 DA H8 H 1 8.53 0.05 . 1 . . . . . . . . 6430 1 113 . 1 1 12 12 DA H2 H 1 8.33 0.05 . 1 . . . . . . . . 6430 1 114 . 1 1 12 12 DA H1' H 1 6.69 0.05 . 1 . . . . . . . . 6430 1 115 . 1 1 12 12 DA H2' H 1 2.92 0.05 . 1 . . . . . . . . 6430 1 116 . 1 1 12 12 DA H2'' H 1 2.92 0.05 . 1 . . . . . . . . 6430 1 117 . 1 1 12 12 DA H3' H 1 5.16 0.05 . 1 . . . . . . . . 6430 1 118 . 1 1 12 12 DA H4' H 1 4.76 0.05 . 1 . . . . . . . . 6430 1 119 . 1 1 12 12 DA H5' H 1 4.23 0.05 . 2 . . . . . . . . 6430 1 120 . 1 1 12 12 DA H5'' H 1 4.31 0.05 . 2 . . . . . . . . 6430 1 121 . 1 1 12 12 DA P P 31 -5.43 0.05 . 1 . . . . . . . . 6430 1 122 . 1 1 13 13 DG H8 H 1 7.56 0.05 . 1 . . . . . . . . 6430 1 123 . 1 1 13 13 DG H1 H 1 10.91 0.05 . 1 . . . . . . . . 6430 1 124 . 1 1 13 13 DG H1' H 1 5.93 0.05 . 1 . . . . . . . . 6430 1 125 . 1 1 13 13 DG H2' H 1 2.39 0.05 . 1 . . . . . . . . 6430 1 126 . 1 1 13 13 DG H2'' H 1 2.76 0.05 . 1 . . . . . . . . 6430 1 127 . 1 1 13 13 DG H3' H 1 5 0.05 . 1 . . . . . . . . 6430 1 128 . 1 1 13 13 DG H4' H 1 4.5 0.05 . 1 . . . . . . . . 6430 1 129 . 1 1 13 13 DG H5' H 1 4.3 0.05 . 2 . . . . . . . . 6430 1 130 . 1 1 13 13 DG H5'' H 1 4.41 0.05 . 2 . . . . . . . . 6430 1 131 . 1 1 13 13 DG P P 31 -2.72 0.05 . 1 . . . . . . . . 6430 1 132 . 1 1 14 14 DG H8 H 1 7.96 0.05 . 1 . . . . . . . . 6430 1 133 . 1 1 14 14 DG H1 H 1 11.07 0.05 . 1 . . . . . . . . 6430 1 134 . 1 1 14 14 DG H1' H 1 6.05 0.05 . 1 . . . . . . . . 6430 1 135 . 1 1 14 14 DG H2' H 1 2.7 0.05 . 1 . . . . . . . . 6430 1 136 . 1 1 14 14 DG H2'' H 1 2.78 0.05 . 1 . . . . . . . . 6430 1 137 . 1 1 14 14 DG H3' H 1 5.09 0.05 . 1 . . . . . . . . 6430 1 138 . 1 1 14 14 DG H4' H 1 4.53 0.05 . 1 . . . . . . . . 6430 1 139 . 1 1 14 14 DG H5' H 1 4.22 0.05 . 2 . . . . . . . . 6430 1 140 . 1 1 14 14 DG H5'' H 1 4.3 0.05 . 2 . . . . . . . . 6430 1 141 . 1 1 14 14 DG P P 31 -3.89 0.05 . 1 . . . . . . . . 6430 1 142 . 1 1 15 15 DG H8 H 1 7.72 0.05 . 1 . . . . . . . . 6430 1 143 . 1 1 15 15 DG H1 H 1 11.14 0.05 . 1 . . . . . . . . 6430 1 144 . 1 1 15 15 DG H1' H 1 6.22 0.05 . 1 . . . . . . . . 6430 1 145 . 1 1 15 15 DG H2' H 1 2.59 0.05 . 1 . . . . . . . . 6430 1 146 . 1 1 15 15 DG H2'' H 1 2.81 0.05 . 1 . . . . . . . . 6430 1 147 . 1 1 15 15 DG H3' H 1 4.99 0.05 . 1 . . . . . . . . 6430 1 148 . 1 1 15 15 DG H4' H 1 4.53 0.05 . 1 . . . . . . . . 6430 1 149 . 1 1 15 15 DG H5' H 1 4.18 0.05 . 2 . . . . . . . . 6430 1 150 . 1 1 15 15 DG H5'' H 1 4.34 0.05 . 2 . . . . . . . . 6430 1 151 . 1 1 15 15 DG P P 31 -4.21 0.05 . 1 . . . . . . . . 6430 1 152 . 1 1 16 16 DT H6 H 1 7.2 0.05 . 1 . . . . . . . . 6430 1 153 . 1 1 16 16 DT H71 H 1 1.53 0.05 . 1 . . . . . . . . 6430 1 154 . 1 1 16 16 DT H72 H 1 1.53 0.05 . 1 . . . . . . . . 6430 1 155 . 1 1 16 16 DT H73 H 1 1.53 0.05 . 1 . . . . . . . . 6430 1 156 . 1 1 16 16 DT H1' H 1 5.97 0.05 . 1 . . . . . . . . 6430 1 157 . 1 1 16 16 DT H2' H 1 2.13 0.05 . 1 . . . . . . . . 6430 1 158 . 1 1 16 16 DT H2'' H 1 2.13 0.05 . 1 . . . . . . . . 6430 1 159 . 1 1 16 16 DT H3' H 1 4.47 0.05 . 1 . . . . . . . . 6430 1 160 . 1 1 16 16 DT H4' H 1 4.01 0.05 . 1 . . . . . . . . 6430 1 161 . 1 1 16 16 DT H5' H 1 4.09 0.05 . 2 . . . . . . . . 6430 1 162 . 1 1 16 16 DT H5'' H 1 4.25 0.05 . 2 . . . . . . . . 6430 1 163 . 1 1 16 16 DT P P 31 -4.16 0.05 . 1 . . . . . . . . 6430 1 stop_ save_