data_18781 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18781 _Entry.Title ; DNA duplex containing mispair-aligned O6G-heptylene-O6G interstrand cross-link ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-11 _Entry.Accession_date 2012-10-11 _Entry.Last_release_date 2013-10-14 _Entry.Original_release_date 2013-10-14 _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 Alexey Denisov . Y. . 18781 2 Francis McManus . P. . 18781 3 Anne Noronha . M. . 18781 4 Christopher Wilds . J. . 18781 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' . 18781 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA DUPLEX' . 18781 'INTERSTRAND CROSS-LINK' . 18781 NMR . 18781 'SOLUTION STRUCTURE' . 18781 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18781 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 88 18781 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 1 . . 2013-10-14 2012-10-11 original author . 18781 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1N4B . 18781 PDB 1S37 . 18781 PDB 1XCI . 18781 PDB 2LZV . 18781 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18781 _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 'Solution structures of DNA duplexes containing mispair-aligned O4U-heptylene-O4U and O6G-heptylene-O6G interstrand cross-links' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Alexey Denisov . Y. . 18781 1 2 Francis McManus . P. . 18781 1 3 Derek O'Flaherty . K . 18781 1 4 Anne Noronha . M. . 18781 1 5 Christopher Wilds . J. . 18781 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18781 _Assembly.ID 1 _Assembly.Name DNA _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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_1 1 $DNA A . yes native no no . . . 18781 1 2 DNA_2 1 $DNA B . yes native no no . . . 18781 1 3 HEPTANE 2 $entity_HP6 C . yes native no no . . . 18781 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA _Entity.Sf_category entity _Entity.Sf_framecode DNA _Entity.Entry_ID 18781 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGAAAGTTTCG _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 11 _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 3373.250 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DC . 18781 1 2 2 DG . 18781 1 3 3 DA . 18781 1 4 4 DA . 18781 1 5 5 DA . 18781 1 6 6 DG . 18781 1 7 7 DT . 18781 1 8 8 DT . 18781 1 9 9 DT . 18781 1 10 10 DC . 18781 1 11 11 DG . 18781 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 18781 1 . DG 2 2 18781 1 . DA 3 3 18781 1 . DA 4 4 18781 1 . DA 5 5 18781 1 . DG 6 6 18781 1 . DT 7 7 18781 1 . DT 8 8 18781 1 . DT 9 9 18781 1 . DC 10 10 18781 1 . DG 11 11 18781 1 stop_ save_ save_entity_HP6 _Entity.Sf_category entity _Entity.Sf_framecode entity_HP6 _Entity.Entry_ID 18781 _Entity.ID 2 _Entity.BMRB_code HP6 _Entity.Name HEPTANE _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HP6 _Entity.Nonpolymer_comp_label $chem_comp_HP6 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 100.202 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 HEPTANE BMRB 18781 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID HEPTANE BMRB 18781 2 HP6 'Three letter code' 18781 2 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 1 HP6 $chem_comp_HP6 18781 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 HP6 C20 18781 2 2 1 HP6 C21 18781 2 3 1 HP6 C22 18781 2 4 1 HP6 C23 18781 2 5 1 HP6 C24 18781 2 6 1 HP6 C25 18781 2 7 1 HP6 C26 18781 2 8 1 HP6 H201 18781 2 9 1 HP6 H202 18781 2 10 1 HP6 H203 18781 2 11 1 HP6 H211 18781 2 12 1 HP6 H212 18781 2 13 1 HP6 H221 18781 2 14 1 HP6 H222 18781 2 15 1 HP6 H231 18781 2 16 1 HP6 H232 18781 2 17 1 HP6 H241 18781 2 18 1 HP6 H242 18781 2 19 1 HP6 H251 18781 2 20 1 HP6 H252 18781 2 21 1 HP6 H261 18781 2 22 1 HP6 H262 18781 2 23 1 HP6 H263 18781 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 18781 _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 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18781 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 18781 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18781 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HP6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HP6 _Chem_comp.Entry_ID 18781 _Chem_comp.ID HP6 _Chem_comp.Provenance PDB _Chem_comp.Name HEPTANE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HP6 _Chem_comp.PDB_code HP6 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HP6 _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 _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 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H16' _Chem_comp.Formula_weight 100.202 _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 2ALG _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CCCCCCC SMILES ACDLabs 10.04 18781 HP6 CCCCCCC SMILES CACTVS 3.341 18781 HP6 CCCCCCC SMILES 'OpenEye OEToolkits' 1.5.0 18781 HP6 CCCCCCC SMILES_CANONICAL CACTVS 3.341 18781 HP6 CCCCCCC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18781 HP6 IMNFDUFMRHMDMM-UHFFFAOYSA-N InChIKey InChI 1.03 18781 HP6 InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 InChI InChI 1.03 18781 HP6 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 heptane 'SYSTEMATIC NAME' ACDLabs 10.04 18781 HP6 heptane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18781 HP6 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 C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -14.133 . 31.030 . -7.776 . 3.748 0.371 0.000 1 . 18781 HP6 C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -13.716 . 31.560 . -6.402 . 2.498 -0.512 0.000 2 . 18781 HP6 C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -12.484 . 30.822 . -5.875 . 1.249 0.371 0.000 3 . 18781 HP6 C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -12.089 . 31.368 . -4.502 . 0.000 -0.512 0.000 4 . 18781 HP6 C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . -10.741 . 30.810 . -4.043 . -1.249 0.371 0.000 5 . 18781 HP6 C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . -10.242 . 31.568 . -2.812 . -2.498 -0.512 0.000 6 . 18781 HP6 C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . -8.862 . 31.063 . -2.384 . -3.748 0.371 0.000 7 . 18781 HP6 H201 H201 H201 1H20 . H . . N 0 . . . 0 no no . . . . -14.292 . 29.927 . -7.759 . 3.748 1.001 0.889 8 . 18781 HP6 H202 H202 H202 2H20 . H . . N 0 . . . 0 no no . . . . -15.031 . 31.568 . -8.160 . 4.638 -0.258 0.000 9 . 18781 HP6 H203 H203 H203 3H20 . H . . N 0 . . . 0 no no . . . . -13.289 . 31.069 . -8.504 . 3.748 1.000 -0.891 10 . 18781 HP6 H211 H211 H211 1H21 . H . . N 0 . . . 0 no no . . . . -14.560 . 31.521 . -5.674 . 2.498 -1.142 -0.889 11 . 18781 HP6 H212 H212 H212 2H21 . H . . N 0 . . . 0 no no . . . . -13.557 . 32.663 . -6.419 . 2.498 -1.141 0.891 12 . 18781 HP6 H221 H221 H221 1H22 . H . . N 0 . . . 0 no no . . . . -11.636 . 30.858 . -6.598 . 1.249 1.001 0.889 13 . 18781 HP6 H222 H222 H222 2H22 . H . . N 0 . . . 0 no no . . . . -12.636 . 29.718 . -5.856 . 1.249 1.000 -0.891 14 . 18781 HP6 H231 H231 H231 1H23 . H . . N 0 . . . 0 no no . . . . -12.886 . 31.183 . -3.745 . 0.000 -1.142 -0.889 15 . 18781 HP6 H232 H232 H232 2H23 . H . . N 0 . . . 0 no no . . . . -12.094 . 32.483 . -4.489 . 0.000 -1.141 0.891 16 . 18781 HP6 H241 H241 H241 1H24 . H . . N 0 . . . 0 no no . . . . -9.988 . 30.813 . -4.866 . -1.249 1.001 0.889 17 . 18781 HP6 H242 H242 H242 2H24 . H . . N 0 . . . 0 no no . . . . -10.786 . 29.710 . -3.864 . -1.249 1.000 -0.891 18 . 18781 HP6 H251 H251 H251 1H25 . H . . N 0 . . . 0 no no . . . . -10.976 . 31.522 . -1.974 . -2.498 -1.142 -0.889 19 . 18781 HP6 H252 H252 H252 2H25 . H . . N 0 . . . 0 no no . . . . -10.244 . 32.671 . -2.978 . -2.498 -1.141 0.891 20 . 18781 HP6 H261 H261 H261 1H26 . H . . N 0 . . . 0 no no . . . . -8.128 . 31.109 . -3.222 . -4.638 -0.258 0.000 21 . 18781 HP6 H262 H262 H262 2H26 . H . . N 0 . . . 0 no no . . . . -8.498 . 31.616 . -1.486 . -3.748 1.001 0.889 22 . 18781 HP6 H263 H263 H263 3H26 . H . . N 0 . . . 0 no no . . . . -8.860 . 29.960 . -2.218 . -3.748 1.000 -0.891 23 . 18781 HP6 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C20 C21 no N 1 . 18781 HP6 2 . SING C20 H201 no N 2 . 18781 HP6 3 . SING C20 H202 no N 3 . 18781 HP6 4 . SING C20 H203 no N 4 . 18781 HP6 5 . SING C21 C22 no N 5 . 18781 HP6 6 . SING C21 H211 no N 6 . 18781 HP6 7 . SING C21 H212 no N 7 . 18781 HP6 8 . SING C22 C23 no N 8 . 18781 HP6 9 . SING C22 H221 no N 9 . 18781 HP6 10 . SING C22 H222 no N 10 . 18781 HP6 11 . SING C23 C24 no N 11 . 18781 HP6 12 . SING C23 H231 no N 12 . 18781 HP6 13 . SING C23 H232 no N 13 . 18781 HP6 14 . SING C24 C25 no N 14 . 18781 HP6 15 . SING C24 H241 no N 15 . 18781 HP6 16 . SING C24 H242 no N 16 . 18781 HP6 17 . SING C25 C26 no N 17 . 18781 HP6 18 . SING C25 H251 no N 18 . 18781 HP6 19 . SING C25 H252 no N 19 . 18781 HP6 20 . SING C26 H261 no N 20 . 18781 HP6 21 . SING C26 H262 no N 21 . 18781 HP6 22 . SING C26 H263 no N 22 . 18781 HP6 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18781 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA 'natural abundance' . . 1 $DNA . . 1 . . mM . . . . 18781 1 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18781 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18781 _Sample.ID 2 _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 'natural abundance' . . 1 $DNA . . 1 . . mM . . . . 18781 2 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18781 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18781 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18781 _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' 0.1 . M 18781 1 pH 7.5 . pH 18781 1 pressure 1 . atm 18781 1 temperature 298 . K 18781 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18781 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 18781 2 pH 7.5 . pH 18781 2 pressure 1 . atm 18781 2 temperature 273 . K 18781 2 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18781 _Software.ID 1 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18781 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18781 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18781 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18781 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18781 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18781 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18781 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18781 3 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18781 _Software.ID 4 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18781 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18781 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18781 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18781 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18781 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 18781 _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 Varian 'Unity Inova' . 500 . . . 18781 1 2 spectrometer_2 Varian 'Unity Inova' . 800 . . . 18781 1 3 spectrometer_3 Varian VNMRS . 500 . . . 18781 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 18781 _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' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18781 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18781 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18781 1 4 '2D 1H-31P HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18781 1 5 '2D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 18781 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 18781 _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 0.00 internal direct 1.000000000 . . . . . . . . . 18781 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 18781 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 18781 1 2 '2D TOCSY' . . . 18781 1 3 '2D DQF-COSY' . . . 18781 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DC H1' H 1 5.59 . . 1 . . . B 1 DC H1' . 18781 1 2 . 1 1 1 1 DC H2' H 1 1.69 . . 1 . . . B 1 DC H2' . 18781 1 3 . 1 1 1 1 DC H2'' H 1 2.20 . . 1 . . . B 1 DC H2'' . 18781 1 4 . 1 1 1 1 DC H3' H 1 4.55 . . 1 . . . B 1 DC H3' . 18781 1 5 . 1 1 1 1 DC H4' H 1 3.93 . . 1 . . . B 1 DC H4' . 18781 1 6 . 1 1 1 1 DC H5 H 1 5.79 . . 1 . . . B 1 DC H5 . 18781 1 7 . 1 1 1 1 DC H6 H 1 7.48 . . 1 . . . B 1 DC H6 . 18781 1 8 . 1 1 2 2 DG H1' H 1 5.17 . . 1 . . . B 2 DG H1' . 18781 1 9 . 1 1 2 2 DG H2' H 1 2.54 . . 1 . . . B 2 DG H2' . 18781 1 10 . 1 1 2 2 DG H2'' H 1 2.57 . . 1 . . . B 2 DG H2'' . 18781 1 11 . 1 1 2 2 DG H3' H 1 4.85 . . 1 . . . B 2 DG H3' . 18781 1 12 . 1 1 2 2 DG H4' H 1 4.15 . . 1 . . . B 2 DG H4' . 18781 1 13 . 1 1 2 2 DG H8 H 1 7.81 . . 1 . . . B 2 DG H8 . 18781 1 14 . 1 1 3 3 DA H1' H 1 5.75 . . 1 . . . B 3 DA H1' . 18781 1 15 . 1 1 3 3 DA H2 H 1 7.22 . . 1 . . . B 3 DA H2 . 18781 1 16 . 1 1 3 3 DA H2' H 1 2.58 . . 1 . . . B 3 DA H2' . 18781 1 17 . 1 1 3 3 DA H2'' H 1 2.74 . . 1 . . . B 3 DA H2'' . 18781 1 18 . 1 1 3 3 DA H3' H 1 4.94 . . 1 . . . B 3 DA H3' . 18781 1 19 . 1 1 3 3 DA H4' H 1 4.30 . . 1 . . . B 3 DA H4' . 18781 1 20 . 1 1 3 3 DA H8 H 1 8.05 . . 1 . . . B 3 DA H8 . 18781 1 21 . 1 1 4 4 DA H1' H 1 5.74 . . 1 . . . B 4 DA H1' . 18781 1 22 . 1 1 4 4 DA H2 H 1 7.21 . . 1 . . . B 4 DA H2 . 18781 1 23 . 1 1 4 4 DA H2' H 1 2.35 . . 1 . . . B 4 DA H2' . 18781 1 24 . 1 1 4 4 DA H2'' H 1 2.59 . . 1 . . . B 4 DA H2'' . 18781 1 25 . 1 1 4 4 DA H3' H 1 4.89 . . 1 . . . B 4 DA H3' . 18781 1 26 . 1 1 4 4 DA H4' H 1 4.27 . . 1 . . . B 4 DA H4' . 18781 1 27 . 1 1 4 4 DA H8 H 1 7.87 . . 1 . . . B 4 DA H8 . 18781 1 28 . 1 1 5 5 DA H1' H 1 5.26 . . 1 . . . B 5 DA H1' . 18781 1 29 . 1 1 5 5 DA H2 H 1 7.52 . . 1 . . . B 5 DA H2 . 18781 1 30 . 1 1 5 5 DA H2' H 1 2.23 . . 1 . . . B 5 DA H2' . 18781 1 31 . 1 1 5 5 DA H2'' H 1 2.13 . . 1 . . . B 5 DA H2'' . 18781 1 32 . 1 1 5 5 DA H3' H 1 4.74 . . 1 . . . B 5 DA H3' . 18781 1 33 . 1 1 5 5 DA H4' H 1 4.20 . . 1 . . . B 5 DA H4' . 18781 1 34 . 1 1 5 5 DA H8 H 1 7.72 . . 1 . . . B 5 DA H8 . 18781 1 35 . 1 1 6 6 DG H1' H 1 6.03 . . 1 . . . B 6 DG H1' . 18781 1 36 . 1 1 6 6 DG H2' H 1 2.65 . . 1 . . . B 6 DG H2' . 18781 1 37 . 1 1 6 6 DG H2'' H 1 2.74 . . 1 . . . B 6 DG H2'' . 18781 1 38 . 1 1 6 6 DG H3' H 1 4.88 . . 1 . . . B 6 DG H3' . 18781 1 39 . 1 1 6 6 DG H4' H 1 4.33 . . 1 . . . B 6 DG H4' . 18781 1 40 . 1 1 6 6 DG H8 H 1 7.90 . . 1 . . . B 6 DG H8 . 18781 1 41 . 1 1 7 7 DT H1' H 1 5.84 . . 1 . . . B 7 DT H1' . 18781 1 42 . 1 1 7 7 DT H2' H 1 1.98 . . 1 . . . B 7 DT H2' . 18781 1 43 . 1 1 7 7 DT H2'' H 1 2.48 . . 1 . . . B 7 DT H2'' . 18781 1 44 . 1 1 7 7 DT H3' H 1 4.61 . . 1 . . . B 7 DT H3' . 18781 1 45 . 1 1 7 7 DT H4' H 1 4.16 . . 1 . . . B 7 DT H4' . 18781 1 46 . 1 1 7 7 DT H6 H 1 6.97 . . 1 . . . B 7 DT H6 . 18781 1 47 . 1 1 7 7 DT H71 H 1 1.07 . . 1 . . . B 7 DT H71 . 18781 1 48 . 1 1 7 7 DT H72 H 1 1.07 . . 1 . . . B 7 DT H72 . 18781 1 49 . 1 1 7 7 DT H73 H 1 1.07 . . 1 . . . B 7 DT H73 . 18781 1 50 . 1 1 8 8 DT H1' H 1 6.10 . . 1 . . . B 8 DT H1' . 18781 1 51 . 1 1 8 8 DT H2' H 1 2.15 . . 1 . . . B 8 DT H2' . 18781 1 52 . 1 1 8 8 DT H2'' H 1 2.55 . . 1 . . . B 8 DT H2'' . 18781 1 53 . 1 1 8 8 DT H3' H 1 4.82 . . 1 . . . B 8 DT H3' . 18781 1 54 . 1 1 8 8 DT H4' H 1 4.19 . . 1 . . . B 8 DT H4' . 18781 1 55 . 1 1 8 8 DT H6 H 1 7.47 . . 1 . . . B 8 DT H6 . 18781 1 56 . 1 1 8 8 DT H71 H 1 1.51 . . 1 . . . B 8 DT H71 . 18781 1 57 . 1 1 8 8 DT H72 H 1 1.51 . . 1 . . . B 8 DT H72 . 18781 1 58 . 1 1 8 8 DT H73 H 1 1.51 . . 1 . . . B 8 DT H73 . 18781 1 59 . 1 1 9 9 DT H1' H 1 5.98 . . 1 . . . B 9 DT H1' . 18781 1 60 . 1 1 9 9 DT H2' H 1 2.04 . . 1 . . . B 9 DT H2' . 18781 1 61 . 1 1 9 9 DT H2'' H 1 2.40 . . 1 . . . B 9 DT H2'' . 18781 1 62 . 1 1 9 9 DT H3' H 1 4.79 . . 1 . . . B 9 DT H3' . 18781 1 63 . 1 1 9 9 DT H4' H 1 4.09 . . 1 . . . B 9 DT H4' . 18781 1 64 . 1 1 9 9 DT H6 H 1 7.37 . . 1 . . . B 9 DT H6 . 18781 1 65 . 1 1 9 9 DT H71 H 1 1.60 . . 1 . . . B 9 DT H71 . 18781 1 66 . 1 1 9 9 DT H72 H 1 1.60 . . 1 . . . B 9 DT H72 . 18781 1 67 . 1 1 9 9 DT H73 H 1 1.60 . . 1 . . . B 9 DT H73 . 18781 1 68 . 1 1 10 10 DC H1' H 1 5.57 . . 1 . . . B 10 DC H1' . 18781 1 69 . 1 1 10 10 DC H2' H 1 1.91 . . 1 . . . B 10 DC H2' . 18781 1 70 . 1 1 10 10 DC H2'' H 1 2.25 . . 1 . . . B 10 DC H2'' . 18781 1 71 . 1 1 10 10 DC H3' H 1 4.74 . . 1 . . . B 10 DC H3' . 18781 1 72 . 1 1 10 10 DC H4' H 1 4.03 . . 1 . . . B 10 DC H4' . 18781 1 73 . 1 1 10 10 DC H5 H 1 5.65 . . 1 . . . B 10 DC H5 . 18781 1 74 . 1 1 10 10 DC H6 H 1 7.42 . . 1 . . . B 10 DC H6 . 18781 1 75 . 1 1 11 11 DG H1' H 1 6.06 . . 1 . . . B 11 DG H1' . 18781 1 76 . 1 1 11 11 DG H2' H 1 2.52 . . 1 . . . B 11 DG H2' . 18781 1 77 . 1 1 11 11 DG H2'' H 1 2.26 . . 1 . . . B 11 DG H2'' . 18781 1 78 . 1 1 11 11 DG H3' H 1 4.58 . . 1 . . . B 11 DG H3' . 18781 1 79 . 1 1 11 11 DG H4' H 1 4.07 . . 1 . . . B 11 DG H4' . 18781 1 80 . 1 1 11 11 DG H8 H 1 7.85 . . 1 . . . B 11 DG H8 . 18781 1 81 . 2 2 1 1 HP6 H201 H 1 3.55 . . 1 . . . B 1 HP6 H201 . 18781 1 82 . 2 2 1 1 HP6 H202 H 1 3.88 . . 1 . . . B 1 HP6 H202 . 18781 1 83 . 2 2 1 1 HP6 H211 H 1 1.23 . . 1 . . . B 1 HP6 H211 . 18781 1 84 . 2 2 1 1 HP6 H212 H 1 1.42 . . 1 . . . B 1 HP6 H212 . 18781 1 85 . 2 2 1 1 HP6 H221 H 1 1.09 . . 1 . . . B 1 HP6 H221 . 18781 1 86 . 2 2 1 1 HP6 H222 H 1 1.09 . . 1 . . . B 1 HP6 H222 . 18781 1 87 . 2 2 1 1 HP6 H231 H 1 1.01 . . 1 . . . B 1 HP6 H231 . 18781 1 88 . 2 2 1 1 HP6 H232 H 1 1.01 . . 1 . . . B 1 HP6 H232 . 18781 1 stop_ save_