data_6009 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6009 _Entry.Title ; NMR structure of the thrombin-binding DNA aptamer stabilized by Sr2+ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-11-18 _Entry.Accession_date 2003-11-18 _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 X. Mao . . . 6009 2 L. Marky . A. . 6009 3 W. Gmeiner . H. . 6009 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6009 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '31P chemical shifts' 14 6009 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 . . 2004-08-30 . original author 'original release' 6009 1 . . 2010-07-16 . update BMRB 'update DNA residue label to two-letter code' 6009 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1RDE 'BMRB Entry Tracking System' 6009 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6009 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15214802 _Citation.Full_citation . _Citation.Title 'NMR structure of the thrombin-binding DNA aptamer stabilized by Sr2+' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. Struct. Dyn.' _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 1 _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 25 _Citation.Page_last 33 _Citation.Year 2004 _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 X. Mao . . . 6009 1 2 L. Marky . A. . 6009 1 3 W. Gmeiner . H. . 6009 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID quadruplex 6009 1 Sr2+ 6009 1 'thrombin-binding DNA' 6009 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TBA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TBA _Assembly.Entry_ID 6009 _Assembly.ID 1 _Assembly.Name 'Thrombin-binding DNA aptamer' _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 monomer 6009 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 'Thrombin-binding DNA aptamer' 1 $TBA . . . native . . . . . 6009 1 2 'Strontium (II) ion' 2 $SR . . . native . . . . . 6009 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 1RDE . . . . . . 6009 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID TBA abbreviation 6009 1 'Thrombin-binding DNA aptamer' system 6009 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'potential thrombin inhibitor' 6009 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TBA _Entity.Sf_category entity _Entity.Sf_framecode TBA _Entity.Entry_ID 6009 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'thrombin binding 15mer DNA aptamer' _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 GGTTGGTGTGGTTGG _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 15 _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 4600 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The quadruplex conformation is stabilized by metal ions.' _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 TBA abbreviation 6009 1 'thrombin binding 15mer DNA aptamer' common 6009 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 . 6009 1 2 . DG . 6009 1 3 . DT . 6009 1 4 . DT . 6009 1 5 . DG . 6009 1 6 . DG . 6009 1 7 . DT . 6009 1 8 . DG . 6009 1 9 . DT . 6009 1 10 . DG . 6009 1 11 . DG . 6009 1 12 . DT . 6009 1 13 . DT . 6009 1 14 . DG . 6009 1 15 . DG . 6009 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 6009 1 . DG 2 2 6009 1 . DT 3 3 6009 1 . DT 4 4 6009 1 . DG 5 5 6009 1 . DG 6 6 6009 1 . DT 7 7 6009 1 . DG 8 8 6009 1 . DT 9 9 6009 1 . DG 10 10 6009 1 . DG 11 11 6009 1 . DT 12 12 6009 1 . DT 13 13 6009 1 . DG 14 14 6009 1 . DG 15 15 6009 1 stop_ save_ save_SR _Entity.Sf_category entity _Entity.Sf_framecode SR _Entity.Entry_ID 6009 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name SR _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID SR _Entity.Nonpolymer_comp_label $chem_comp_SR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SR . 6009 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6009 _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 $TBA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Not available' . . 6009 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 6009 _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 $TBA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6009 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SR _Chem_comp.Entry_ID 6009 _Chem_comp.ID SR _Chem_comp.Provenance . _Chem_comp.Name 'STRONTIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code SR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Sr _Chem_comp.Formula_weight 87.620 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 11:43:03 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Sr/q+2 InChI InChI 1.03 6009 SR PWYYWQHXAPXYMF-UHFFFAOYSA-N InChIKey InChI 1.03 6009 SR [Sr++] SMILES CACTVS 3.341 6009 SR [Sr++] SMILES_CANONICAL CACTVS 3.341 6009 SR [Sr+2] SMILES ACDLabs 10.04 6009 SR [Sr+2] SMILES 'OpenEye OEToolkits' 1.5.0 6009 SR [Sr+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6009 SR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID strontium 'SYSTEMATIC NAME' ACDLabs 10.04 6009 SR 'strontium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6009 SR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID SR . SR . . SR . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6009 SR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6009 _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 'thrombin binding 15mer DNA aptamer' . . . 1 $TBA . . 1 . . mM . . . . 6009 1 2 'SRONTIUM (II) ION' . . . 2 $SR . . . 1 1.3 mM . . . . 6009 1 3 D2O . . . . . . . 100 . . % . . . . 6009 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6009 _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 'thrombin binding 15mer DNA aptamer' . . . 1 $TBA . . 1 . . mM . . . . 6009 2 2 'SRONTIUM (II) ION' . . . 2 $SR . . . 1 1.3 mM . . . . 6009 2 3 H2O . . . . . . . 90 . . % . . . . 6009 2 4 D2O . . . . . . . 10 . . % . . . . 6009 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6009 _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' 3 . mM 6009 1 pH 4.7 0.1 n/a 6009 1 pressure 1 . atm 6009 1 temperature 288 0.5 K 6009 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6009 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details 'Brunger, A.T.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6009 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6009 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6009 _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 Bruker AVANCE . 600 . . . 6009 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 6009 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6009 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6009 1 3 E-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6009 1 4 'P31-H1 COSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6009 1 5 ROESY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6009 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 6009 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 $CNS _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 6009 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 $CNS _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 6009 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name E-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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 $CNS _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 6009 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 'P31-H1 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 $CNS _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 6009 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name ROESY _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 $CNS _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 6009 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; The chemical shifts of HDO referenced to TSP were first determined at different temperatures, and then HDO was used as reference for real samples. ; 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 HDO protons . . . . ppm 4.875 internal direct 1.0 internal cylindrical parallel 1 $entry_citation . . 1 $entry_citation 6009 1 P 31 H3PO4 phosphorus . . . . ppm . external indirect 1.0 external cylindrical parallel 1 $entry_citation . . 1 $entry_citation 6009 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6009 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_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 . 6009 1 . . 2 $sample_2 . 6009 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 H1 H 1 11.80 0.004 . 1 . . . . . . . . 6009 1 2 . 1 1 1 1 DG H21 H 1 9.89 0.004 . 1 . . . . . . . . 6009 1 3 . 1 1 1 1 DG H22 H 1 6.82 0.004 . 1 . . . . . . . . 6009 1 4 . 1 1 1 1 DG H8 H 1 7.57 0.004 . 1 . . . . . . . . 6009 1 5 . 1 1 1 1 DG H1' H 1 6.11 0.004 . 1 . . . . . . . . 6009 1 6 . 1 1 1 1 DG H2' H 1 2.96 0.004 . 1 . . . . . . . . 6009 1 7 . 1 1 1 1 DG H2'' H 1 3.07 0.004 . 1 . . . . . . . . 6009 1 8 . 1 1 1 1 DG H3' H 1 4.95 0.004 . 1 . . . . . . . . 6009 1 9 . 1 1 1 1 DG H4' H 1 4.20 0.004 . 1 . . . . . . . . 6009 1 10 . 1 1 1 1 DG H5' H 1 4.05 0.004 . 2 . . . . . . . . 6009 1 11 . 1 1 1 1 DG H5'' H 1 4.41 0.004 . 2 . . . . . . . . 6009 1 12 . 1 1 2 2 DG H1 H 1 12.29 0.004 . 1 . . . . . . . . 6009 1 13 . 1 1 2 2 DG H21 H 1 10.16 0.004 . 1 . . . . . . . . 6009 1 14 . 1 1 2 2 DG H22 H 1 7.07 0.004 . 1 . . . . . . . . 6009 1 15 . 1 1 2 2 DG H8 H 1 8.44 0.004 . 1 . . . . . . . . 6009 1 16 . 1 1 2 2 DG H1' H 1 6.03 0.004 . 1 . . . . . . . . 6009 1 17 . 1 1 2 2 DG H2' H 1 3.07 0.004 . 1 . . . . . . . . 6009 1 18 . 1 1 2 2 DG H2'' H 1 2.47 0.004 . 1 . . . . . . . . 6009 1 19 . 1 1 2 2 DG H3' H 1 5.16 0.004 . 1 . . . . . . . . 6009 1 20 . 1 1 2 2 DG H4' H 1 4.44 0.004 . 1 . . . . . . . . 6009 1 21 . 1 1 2 2 DG H5' H 1 4.28 0.004 . 2 . . . . . . . . 6009 1 22 . 1 1 2 2 DG H5'' H 1 4.30 0.004 . 2 . . . . . . . . 6009 1 23 . 1 1 2 2 DG P P 31 -2.59 0.004 . 1 . . . . . . . . 6009 1 24 . 1 1 3 3 DT H6 H 1 7.88 0.004 . 1 . . . . . . . . 6009 1 25 . 1 1 3 3 DT H71 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 26 . 1 1 3 3 DT H72 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 27 . 1 1 3 3 DT H73 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 28 . 1 1 3 3 DT H1' H 1 6.12 0.004 . 1 . . . . . . . . 6009 1 29 . 1 1 3 3 DT H2' H 1 2.15 0.004 . 1 . . . . . . . . 6009 1 30 . 1 1 3 3 DT H2'' H 1 2.55 0.004 . 1 . . . . . . . . 6009 1 31 . 1 1 3 3 DT H3' H 1 4.84 0.004 . 1 . . . . . . . . 6009 1 32 . 1 1 3 3 DT H4' H 1 4.22 0.004 . 1 . . . . . . . . 6009 1 33 . 1 1 3 3 DT H5' H 1 3.99 0.004 . 2 . . . . . . . . 6009 1 34 . 1 1 3 3 DT H5'' H 1 4.18 0.004 . 2 . . . . . . . . 6009 1 35 . 1 1 3 3 DT P P 31 -0.81 0.004 . 1 . . . . . . . . 6009 1 36 . 1 1 4 4 DT H6 H 1 7.09 0.004 . 1 . . . . . . . . 6009 1 37 . 1 1 4 4 DT H71 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 38 . 1 1 4 4 DT H72 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 39 . 1 1 4 4 DT H73 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 40 . 1 1 4 4 DT H1' H 1 6.12 0.004 . 1 . . . . . . . . 6009 1 41 . 1 1 4 4 DT H2' H 1 2.15 0.004 . 1 . . . . . . . . 6009 1 42 . 1 1 4 4 DT H2'' H 1 2.55 0.004 . 1 . . . . . . . . 6009 1 43 . 1 1 4 4 DT H3' H 1 4.87 0.004 . 1 . . . . . . . . 6009 1 44 . 1 1 4 4 DT H4' H 1 4.24 0.004 . 1 . . . . . . . . 6009 1 45 . 1 1 4 4 DT H5' H 1 3.87 0.004 . 2 . . . . . . . . 6009 1 46 . 1 1 4 4 DT H5'' H 1 4.15 0.004 . 2 . . . . . . . . 6009 1 47 . 1 1 4 4 DT P P 31 -1.44 0.004 . 1 . . . . . . . . 6009 1 48 . 1 1 5 5 DG H1 H 1 11.65 0.004 . 1 . . . . . . . . 6009 1 49 . 1 1 5 5 DG H21 H 1 9.87 0.004 . 1 . . . . . . . . 6009 1 50 . 1 1 5 5 DG H22 H 1 7.21 0.004 . 1 . . . . . . . . 6009 1 51 . 1 1 5 5 DG H8 H 1 7.55 0.004 . 1 . . . . . . . . 6009 1 52 . 1 1 5 5 DG H1' H 1 6.07 0.004 . 1 . . . . . . . . 6009 1 53 . 1 1 5 5 DG H2' H 1 3.27 0.004 . 1 . . . . . . . . 6009 1 54 . 1 1 5 5 DG H2'' H 1 2.89 0.004 . 1 . . . . . . . . 6009 1 55 . 1 1 5 5 DG H3' H 1 4.84 0.004 . 1 . . . . . . . . 6009 1 56 . 1 1 5 5 DG H4' H 1 4.44 0.004 . 1 . . . . . . . . 6009 1 57 . 1 1 5 5 DG H5' H 1 4.26 0.004 . 2 . . . . . . . . 6009 1 58 . 1 1 5 5 DG H5'' H 1 4.35 0.004 . 2 . . . . . . . . 6009 1 59 . 1 1 5 5 DG P P 31 -1.61 0.004 . 1 . . . . . . . . 6009 1 60 . 1 1 6 6 DG H1 H 1 12.01 0.004 . 1 . . . . . . . . 6009 1 61 . 1 1 6 6 DG H21 H 1 10.48 0.004 . 1 . . . . . . . . 6009 1 62 . 1 1 6 6 DG H22 H 1 7.05 0.004 . 1 . . . . . . . . 6009 1 63 . 1 1 6 6 DG H8 H 1 7.72 0.004 . 1 . . . . . . . . 6009 1 64 . 1 1 6 6 DG H1' H 1 5.98 0.004 . 1 . . . . . . . . 6009 1 65 . 1 1 6 6 DG H2' H 1 2.81 0.004 . 1 . . . . . . . . 6009 1 66 . 1 1 6 6 DG H2'' H 1 2.61 0.004 . 1 . . . . . . . . 6009 1 67 . 1 1 6 6 DG H3' H 1 5.13 0.004 . 1 . . . . . . . . 6009 1 68 . 1 1 6 6 DG H4' H 1 4.48 0.004 . 1 . . . . . . . . 6009 1 69 . 1 1 6 6 DG H5' H 1 4.26 0.004 . 2 . . . . . . . . 6009 1 70 . 1 1 6 6 DG H5'' H 1 4.34 0.004 . 2 . . . . . . . . 6009 1 71 . 1 1 6 6 DG P P 31 -2.64 0.004 . 1 . . . . . . . . 6009 1 72 . 1 1 7 7 DT H6 H 1 7.95 0.004 . 1 . . . . . . . . 6009 1 73 . 1 1 7 7 DT H71 H 1 1.97 0.004 . 1 . . . . . . . . 6009 1 74 . 1 1 7 7 DT H72 H 1 1.97 0.004 . 1 . . . . . . . . 6009 1 75 . 1 1 7 7 DT H73 H 1 1.97 0.004 . 1 . . . . . . . . 6009 1 76 . 1 1 7 7 DT H1' H 1 6.49 0.004 . 1 . . . . . . . . 6009 1 77 . 1 1 7 7 DT H2' H 1 2.53 0.004 . 1 . . . . . . . . 6009 1 78 . 1 1 7 7 DT H2'' H 1 2.61 0.004 . 1 . . . . . . . . 6009 1 79 . 1 1 7 7 DT H3' H 1 4.88 0.004 . 1 . . . . . . . . 6009 1 80 . 1 1 7 7 DT H4' H 1 4.43 0.004 . 1 . . . . . . . . 6009 1 81 . 1 1 7 7 DT H5' H 1 4.20 0.004 . 2 . . . . . . . . 6009 1 82 . 1 1 7 7 DT H5'' H 1 4.31 0.004 . 2 . . . . . . . . 6009 1 83 . 1 1 7 7 DT P P 31 -1.44 0.004 . 1 . . . . . . . . 6009 1 84 . 1 1 8 8 DG H8 H 1 7.54 0.004 . 1 . . . . . . . . 6009 1 85 . 1 1 8 8 DG H1' H 1 5.73 0.004 . 1 . . . . . . . . 6009 1 86 . 1 1 8 8 DG H2' H 1 1.96 0.004 . 1 . . . . . . . . 6009 1 87 . 1 1 8 8 DG H2'' H 1 2.28 0.004 . 1 . . . . . . . . 6009 1 88 . 1 1 8 8 DG H3' H 1 4.83 0.004 . 1 . . . . . . . . 6009 1 89 . 1 1 8 8 DG H4' H 1 3.83 0.004 . 1 . . . . . . . . 6009 1 90 . 1 1 8 8 DG H5' H 1 3.96 0.004 . 2 . . . . . . . . 6009 1 91 . 1 1 8 8 DG H5'' H 1 4.13 0.004 . 2 . . . . . . . . 6009 1 92 . 1 1 8 8 DG P P 31 -2.08 0.004 . 1 . . . . . . . . 6009 1 93 . 1 1 9 9 DT H6 H 1 7.22 0.004 . 1 . . . . . . . . 6009 1 94 . 1 1 9 9 DT H71 H 1 1.90 0.004 . 1 . . . . . . . . 6009 1 95 . 1 1 9 9 DT H72 H 1 1.90 0.004 . 1 . . . . . . . . 6009 1 96 . 1 1 9 9 DT H73 H 1 1.90 0.004 . 1 . . . . . . . . 6009 1 97 . 1 1 9 9 DT H1' H 1 5.72 0.004 . 1 . . . . . . . . 6009 1 98 . 1 1 9 9 DT H2' H 1 2.03 0.004 . 1 . . . . . . . . 6009 1 99 . 1 1 9 9 DT H2'' H 1 2.49 0.004 . 1 . . . . . . . . 6009 1 100 . 1 1 9 9 DT H3' H 1 4.65 0.004 . 1 . . . . . . . . 6009 1 101 . 1 1 9 9 DT H4' H 1 3.87 0.004 . 1 . . . . . . . . 6009 1 102 . 1 1 9 9 DT H5' H 1 2.97 0.004 . 2 . . . . . . . . 6009 1 103 . 1 1 9 9 DT H5'' H 1 3.61 0.004 . 2 . . . . . . . . 6009 1 104 . 1 1 9 9 DT P P 31 -2.19 0.004 . 1 . . . . . . . . 6009 1 105 . 1 1 10 10 DG H1 H 1 11.68 0.004 . 1 . . . . . . . . 6009 1 106 . 1 1 10 10 DG H21 H 1 9.78 0.004 . 1 . . . . . . . . 6009 1 107 . 1 1 10 10 DG H22 H 1 7.15 0.004 . 1 . . . . . . . . 6009 1 108 . 1 1 10 10 DG H8 H 1 7.65 0.004 . 1 . . . . . . . . 6009 1 109 . 1 1 10 10 DG H1' H 1 6.12 0.004 . 1 . . . . . . . . 6009 1 110 . 1 1 10 10 DG H2' H 1 3.71 0.004 . 1 . . . . . . . . 6009 1 111 . 1 1 10 10 DG H2'' H 1 2.94 0.004 . 1 . . . . . . . . 6009 1 112 . 1 1 10 10 DG H3' H 1 4.91 0.004 . 1 . . . . . . . . 6009 1 113 . 1 1 10 10 DG H4' H 1 4.46 0.004 . 1 . . . . . . . . 6009 1 114 . 1 1 10 10 DG H5' H 1 4.16 0.004 . 2 . . . . . . . . 6009 1 115 . 1 1 10 10 DG H5'' H 1 4.30 0.004 . 2 . . . . . . . . 6009 1 116 . 1 1 10 10 DG P P 31 -3.14 0.004 . 1 . . . . . . . . 6009 1 117 . 1 1 11 11 DG H1 H 1 12.22 0.004 . 1 . . . . . . . . 6009 1 118 . 1 1 11 11 DG H21 H 1 10.19 0.004 . 1 . . . . . . . . 6009 1 119 . 1 1 11 11 DG H22 H 1 7.08 0.004 . 1 . . . . . . . . 6009 1 120 . 1 1 11 11 DG H8 H 1 8.44 0.004 . 1 . . . . . . . . 6009 1 121 . 1 1 11 11 DG H1' H 1 6.02 0.004 . 1 . . . . . . . . 6009 1 122 . 1 1 11 11 DG H2' H 1 3.03 0.004 . 1 . . . . . . . . 6009 1 123 . 1 1 11 11 DG H2'' H 1 2.40 0.004 . 1 . . . . . . . . 6009 1 124 . 1 1 11 11 DG H3' H 1 5.16 0.004 . 1 . . . . . . . . 6009 1 125 . 1 1 11 11 DG H4' H 1 4.42 0.004 . 1 . . . . . . . . 6009 1 126 . 1 1 11 11 DG H5' H 1 4.31 0.004 . 2 . . . . . . . . 6009 1 127 . 1 1 11 11 DG H5'' H 1 4.33 0.004 . 2 . . . . . . . . 6009 1 128 . 1 1 11 11 DG P P 31 -2.78 0.004 . 1 . . . . . . . . 6009 1 129 . 1 1 12 12 DT H6 H 1 7.88 0.004 . 1 . . . . . . . . 6009 1 130 . 1 1 12 12 DT H71 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 131 . 1 1 12 12 DT H72 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 132 . 1 1 12 12 DT H73 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 133 . 1 1 12 12 DT H1' H 1 6.11 0.004 . 1 . . . . . . . . 6009 1 134 . 1 1 12 12 DT H2' H 1 2.14 0.004 . 1 . . . . . . . . 6009 1 135 . 1 1 12 12 DT H2'' H 1 2.54 0.004 . 1 . . . . . . . . 6009 1 136 . 1 1 12 12 DT H3' H 1 4.85 0.004 . 1 . . . . . . . . 6009 1 137 . 1 1 12 12 DT H4' H 1 4.23 0.004 . 1 . . . . . . . . 6009 1 138 . 1 1 12 12 DT H5' H 1 4.20 0.004 . 2 . . . . . . . . 6009 1 139 . 1 1 12 12 DT H5'' H 1 4.32 0.004 . 2 . . . . . . . . 6009 1 140 . 1 1 12 12 DT P P 31 -0.74 0.004 . 1 . . . . . . . . 6009 1 141 . 1 1 13 13 DT H6 H 1 7.19 0.004 . 1 . . . . . . . . 6009 1 142 . 1 1 13 13 DT H71 H 1 0.65 0.004 . 1 . . . . . . . . 6009 1 143 . 1 1 13 13 DT H72 H 1 0.65 0.004 . 1 . . . . . . . . 6009 1 144 . 1 1 13 13 DT H73 H 1 0.65 0.004 . 1 . . . . . . . . 6009 1 145 . 1 1 13 13 DT H1' H 1 6.03 0.004 . 1 . . . . . . . . 6009 1 146 . 1 1 13 13 DT H2' H 1 2.10 0.004 . 1 . . . . . . . . 6009 1 147 . 1 1 13 13 DT H2'' H 1 2.66 0.004 . 1 . . . . . . . . 6009 1 148 . 1 1 13 13 DT H3' H 1 4.89 0.004 . 1 . . . . . . . . 6009 1 149 . 1 1 13 13 DT H4' H 1 4.19 0.004 . 1 . . . . . . . . 6009 1 150 . 1 1 13 13 DT H5' H 1 3.88 0.004 . 2 . . . . . . . . 6009 1 151 . 1 1 13 13 DT H5'' H 1 4.21 0.004 . 2 . . . . . . . . 6009 1 152 . 1 1 13 13 DT P P 31 -1.42 0.004 . 1 . . . . . . . . 6009 1 153 . 1 1 14 14 DG H1 H 1 11.52 0.004 . 1 . . . . . . . . 6009 1 154 . 1 1 14 14 DG H21 H 1 10.13 0.004 . 1 . . . . . . . . 6009 1 155 . 1 1 14 14 DG H22 H 1 7.33 0.004 . 1 . . . . . . . . 6009 1 156 . 1 1 14 14 DG H8 H 1 7.56 0.004 . 1 . . . . . . . . 6009 1 157 . 1 1 14 14 DG H1' H 1 6.09 0.004 . 1 . . . . . . . . 6009 1 158 . 1 1 14 14 DG H2' H 1 3.37 0.004 . 1 . . . . . . . . 6009 1 159 . 1 1 14 14 DG H2'' H 1 2.95 0.004 . 1 . . . . . . . . 6009 1 160 . 1 1 14 14 DG H3' H 1 4.90 0.004 . 1 . . . . . . . . 6009 1 161 . 1 1 14 14 DG H4' H 1 4.34 0.004 . 1 . . . . . . . . 6009 1 162 . 1 1 14 14 DG H5' H 1 3.88 0.004 . 2 . . . . . . . . 6009 1 163 . 1 1 14 14 DG H5'' H 1 4.47 0.004 . 2 . . . . . . . . 6009 1 164 . 1 1 14 14 DG P P 31 -1.66 0.004 . 1 . . . . . . . . 6009 1 165 . 1 1 15 15 DG H1 H 1 12.23 0.004 . 1 . . . . . . . . 6009 1 166 . 1 1 15 15 DG H21 H 1 9.89 0.004 . 1 . . . . . . . . 6009 1 167 . 1 1 15 15 DG H22 H 1 7.10 0.004 . 1 . . . . . . . . 6009 1 168 . 1 1 15 15 DG H8 H 1 8.22 0.004 . 1 . . . . . . . . 6009 1 169 . 1 1 15 15 DG H1' H 1 6.20 0.004 . 1 . . . . . . . . 6009 1 170 . 1 1 15 15 DG H2' H 1 2.67 0.004 . 1 . . . . . . . . 6009 1 171 . 1 1 15 15 DG H2'' H 1 2.47 0.004 . 1 . . . . . . . . 6009 1 172 . 1 1 15 15 DG H3' H 1 4.80 0.004 . 1 . . . . . . . . 6009 1 173 . 1 1 15 15 DG H4' H 1 4.25 0.004 . 1 . . . . . . . . 6009 1 174 . 1 1 15 15 DG H5' H 1 4.19 0.004 . 2 . . . . . . . . 6009 1 175 . 1 1 15 15 DG H5'' H 1 4.34 0.004 . 2 . . . . . . . . 6009 1 176 . 1 1 15 15 DG P P 31 -2.37 0.004 . 1 . . . . . . . . 6009 1 stop_ save_