data_34378 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34378 _Entry.Title ; Structure of kiteplatinated dsDNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-13 _Entry.Accession_date 2019-03-13 _Entry.Last_release_date 2019-10-22 _Entry.Original_release_date 2019-10-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34378 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 N. Margiotta N. . . . 34378 2 P. Papadia P. . . . 34378 3 K. Kubicek K. . . . 34378 4 M. Krejcikova M. . . . 34378 5 K. Gkionis K. . . . 34378 6 J. Sponer J. . . . 34378 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34378 kiteplatin . 34378 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34378 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 200 34378 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 . . 2020-03-27 . original BMRB . 34378 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6R14 . 34378 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34378 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural characterization of kiteplatinated DNA ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Krejcikova M. . . . 34378 1 2 P. Papadia P. . . . 34378 1 3 K. Gkionis K. . . . 34378 1 4 J. Plats J. . . . 34378 1 5 E. Petruzzella E. . . . 34378 1 6 S. Savino S. . . . 34378 1 7 J. Hoeschelle J. D. . . 34378 1 8 G. Natile G. . . . 34378 1 9 J. Sponer J. . . . 34378 1 10 K. Kubicek K. . . . 34378 1 11 N. Margiotta N. . . . 34378 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34378 _Assembly.ID 1 _Assembly.Name 'Kiteplatinated DNA oligomer' _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 . _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 entity_1 1 $entity_1 A A yes . . . . . . 34378 1 2 entity_2 2 $entity_2 B B yes . . . . . . 34378 1 3 entity_3 3 $entity_LN8 C A no . . . . . . 34378 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34378 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CCTCAGGCCTCC ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3559.319 _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 . DC . 34378 1 2 . DC . 34378 1 3 . DT . 34378 1 4 . DC . 34378 1 5 . DA . 34378 1 6 . DG . 34378 1 7 . DG . 34378 1 8 . DC . 34378 1 9 . DC . 34378 1 10 . DT . 34378 1 11 . DC . 34378 1 12 . DC . 34378 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 34378 1 . DC 2 2 34378 1 . DT 3 3 34378 1 . DC 4 4 34378 1 . DA 5 5 34378 1 . DG 6 6 34378 1 . DG 7 7 34378 1 . DC 8 8 34378 1 . DC 9 9 34378 1 . DT 10 10 34378 1 . DC 11 11 34378 1 . DC 12 12 34378 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34378 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGAGGCCTGAGG ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3768.453 _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 . DG . 34378 2 2 . DG . 34378 2 3 . DA . 34378 2 4 . DG . 34378 2 5 . DG . 34378 2 6 . DC . 34378 2 7 . DC . 34378 2 8 . DT . 34378 2 9 . DG . 34378 2 10 . DA . 34378 2 11 . DG . 34378 2 12 . DG . 34378 2 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 34378 2 . DG 2 2 34378 2 . DA 3 3 34378 2 . DG 4 4 34378 2 . DG 5 5 34378 2 . DC 6 6 34378 2 . DC 7 7 34378 2 . DT 8 8 34378 2 . DG 9 9 34378 2 . DA 10 10 34378 2 . DG 11 11 34378 2 . DG 12 12 34378 2 stop_ save_ save_entity_LN8 _Entity.Sf_category entity _Entity.Sf_framecode entity_LN8 _Entity.Entry_ID 34378 _Entity.ID 3 _Entity.BMRB_code LN8 _Entity.Name entity_LN8 _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 LN8 _Entity.Nonpolymer_comp_label $chem_comp_LN8 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 380.173 _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 Kiteplatin BMRB 34378 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID Kiteplatin BMRB 34378 3 LN8 'Three letter code' 34378 3 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 LN8 $chem_comp_LN8 34378 3 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 34378 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34378 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34378 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 34378 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34378 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34378 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LN8 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LN8 _Chem_comp.Entry_ID 34378 _Chem_comp.ID LN8 _Chem_comp.Provenance PDB _Chem_comp.Name Kiteplatin _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code LN8 _Chem_comp.PDB_code LN8 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-08-29 _Chem_comp.Modified_date 2019-08-29 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LN8 _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H14N2.2ClH.Pt/c7-5-1-2-6(8)4-3-5;;;/h5-6H,1-4,7-8H2;2*1H;/q;;;+4/p-2/t5-,6+;;; _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 'C6 H14 Cl2 N2 Pt' _Chem_comp.Formula_weight 380.173 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6R14 _Chem_comp.Processing_site PDBE _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 C1CC2CCC1[NH2+][Pt]([NH2+]2)(Cl)Cl SMILES 'OpenEye OEToolkits' 2.0.7 34378 LN8 C1CC2CCC1[NH2+][Pt]([NH2+]2)(Cl)Cl SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 34378 LN8 CPGREGRXVKABHL-UOXVPMNTSA-L InChIKey InChI 1.03 34378 LN8 InChI=1S/C6H14N2.2ClH.Pt/c7-5-1-2-6(8)4-3-5;;;/h5-6H,1-4,7-8H2;2*1H;/q;;;+4/p-2/t5-,6+;;; InChI InChI 1.03 34378 LN8 NC1CCC(N)CC1.Cl[Pt]Cl SMILES CACTVS 3.385 34378 LN8 NC1CCC(N)CC1.Cl[Pt]Cl SMILES_CANONICAL CACTVS 3.385 34378 LN8 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 3,3-bis(chloranyl)-2,4-diazonia-3$l^{4}-platinabicyclo[3.2.2]nonane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 34378 LN8 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 C10 C10 C10 C1 . C . . N 0 . . . 1 no no . . . . -2.600 . 2.278 . 0.863 . 2.979 1.126 0.655 1 . 34378 LN8 C11 C11 C11 C2 . C . . N 0 . . . 1 no no . . . . -2.193 . 3.608 . 0.199 . 3.011 0.940 -0.848 2 . 34378 LN8 C12 C12 C12 C3 . C . . N 0 . . . 1 no no . . . . -1.617 . 4.605 . 1.211 . 1.954 0.072 -1.445 3 . 34378 LN8 C13 C13 C13 C4 . C . . N 0 . . . 1 no no . . . . -2.641 . 4.971 . 2.294 . 1.663 -1.178 -0.631 4 . 34378 LN8 C15 C15 C15 C6 . C . . N 0 . . . 1 no no . . . . -3.119 . 2.443 . 2.299 . 1.998 0.325 1.398 5 . 34378 LN8 N1 N1 N1 N11 . N . . N 1 . . . 1 no no . . . . -0.371 . 4.082 . 1.796 . 0.652 0.779 -1.663 6 . 34378 LN8 C14 C14 C14 C5 . C . . N 0 . . . 1 no no . . . . -3.667 . 3.851 . 2.554 . 1.981 -1.103 0.845 7 . 34378 LN8 H7 H7 H7 H1 . H . . N 0 . . . 1 no no . . . . -3.393 . 1.815 . 0.257 . 3.970 0.891 1.045 8 . 34378 LN8 H8 H8 H8 H2 . H . . N 0 . . . 1 no no . . . . -1.721 . 1.616 . 0.884 . 2.780 2.177 0.860 9 . 34378 LN8 H9 H9 H9 H3 . H . . N 0 . . . 1 no no . . . . -1.433 . 3.403 . -0.569 . 2.938 1.925 -1.310 10 . 34378 LN8 H10 H10 H10 H4 . H . . N 0 . . . 1 no no . . . . -3.080 . 4.055 . -0.273 . 3.981 0.520 -1.115 11 . 34378 LN8 H11 H11 H11 H5 . H . . N 0 . . . 1 no no . . . . -1.376 . 5.527 . 0.662 . 2.312 -0.264 -2.418 12 . 34378 LN8 H13 H13 H13 H6 . H . . N 0 . . . 1 no no . . . . -2.102 . 5.178 . 3.231 . 0.604 -1.413 -0.738 13 . 34378 LN8 H12 H12 H12 H7 . H . . N 0 . . . 1 no no . . . . -3.181 . 5.874 . 1.975 . 2.233 -2.002 -1.060 14 . 34378 LN8 N2 N2 N2 N10 . N . . N 1 . . . 1 no no . . . . -2.113 . 2.044 . 3.305 . 0.647 0.796 1.644 15 . 34378 LN8 H16 H16 H16 H9 . H . . N 0 . . . 1 no no . . . . -3.970 . 1.754 . 2.403 . 2.430 0.213 2.393 16 . 34378 LN8 H15 H15 H15 H13 . H . . N 0 . . . 1 no no . . . . -3.990 . 3.913 . 3.604 . 1.236 -1.680 1.392 17 . 34378 LN8 H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -4.532 . 4.012 . 1.894 . 2.959 -1.554 1.014 18 . 34378 LN8 CL2 CL2 CL2 CL2 . CL . . N 0 . . . 0 no yes . . . . . . . . . . -2.645 1.028 -0.004 19 . 34378 LN8 CL1 CL1 CL1 CL1 . CL . . N 0 . . . 0 no yes . . . . . . . . . . -0.596 -2.272 0.016 20 . 34378 LN8 PT1 PT1 PT1 PT1 . PT . . N 0 . . . 0 no no . . . . . . . . . . -0.482 0.085 0.000 21 . 34378 LN8 H3 H3 H3 H11 . H . . N 0 . . . 1 no no . . . . -1.610 . 2.802 . 3.720 . 0.293 0.411 2.506 22 . 34378 LN8 H4 H4 H4 H12 . H . . N 0 . . . 1 no no . . . . -2.455 . 1.438 . 4.023 . 0.627 1.804 1.673 23 . 34378 LN8 H2 H2 H2 H15 . H . . N 0 . . . 1 no no . . . . 0.409 . 4.655 . 1.545 . 0.772 1.780 -1.628 24 . 34378 LN8 H1 H1 H1 H16 . H . . N 0 . . . 1 no no . . . . -0.439 . 4.029 . 2.792 . 0.228 0.497 -2.534 25 . 34378 LN8 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 C11 C10 no N 1 . 34378 LN8 2 . SING C11 C12 no N 2 . 34378 LN8 3 . SING C10 C15 no N 3 . 34378 LN8 4 . SING C12 N1 no N 4 . 34378 LN8 5 . SING C12 C13 no N 5 . 34378 LN8 6 . SING C13 C14 no N 6 . 34378 LN8 7 . SING C15 C14 no N 7 . 34378 LN8 8 . SING C10 H7 no N 8 . 34378 LN8 9 . SING C10 H8 no N 9 . 34378 LN8 10 . SING C11 H9 no N 10 . 34378 LN8 11 . SING C11 H10 no N 11 . 34378 LN8 12 . SING C12 H11 no N 12 . 34378 LN8 13 . SING C13 H13 no N 13 . 34378 LN8 14 . SING C13 H12 no N 14 . 34378 LN8 15 . SING C15 N2 no N 15 . 34378 LN8 16 . SING C15 H16 no N 16 . 34378 LN8 17 . SING C14 H15 no N 17 . 34378 LN8 18 . SING C14 H14 no N 18 . 34378 LN8 19 . SING N2 PT1 no N 19 . 34378 LN8 20 . SING N1 PT1 no N 20 . 34378 LN8 21 . SING CL2 PT1 no N 21 . 34378 LN8 22 . SING CL1 PT1 no N 22 . 34378 LN8 23 . SING N2 H3 no N 23 . 34378 LN8 24 . SING N2 H4 no N 24 . 34378 LN8 25 . SING N1 H2 no N 25 . 34378 LN8 26 . SING N1 H1 no N 26 . 34378 LN8 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34378 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM NA- kiteplatin, 90% H2O/10% D2O' _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 entity_1 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34378 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 1 . . mM . . . . 34378 1 3 kiteplatin 'natural abundance' . . 3 $entity_LN8 . . 1 . . mM . . . . 34378 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34378 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 100 . mM 34378 1 pH 7.0 0.1 pH 34378 1 pressure 1 . atm 34378 1 temperature 273 0.1 K 34378 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 34378 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 100 . mM 34378 2 pH 7.0 . pH 34378 2 pressure 1 . atm 34378 2 temperature 298 . K 34378 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34378 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34378 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34378 1 . 'structure calculation' 34378 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34378 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34378 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34378 2 . 'peak picking' 34378 2 stop_ 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 34378 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'QCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34378 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34378 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 34378 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Bruker 'AVANCE III' . 600 . . . 34378 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 850 . . . 34378 1 3 NMR_spectrometer_3 Bruker 'AVANCE III' . 950 . . . 34378 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 34378 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34378 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34378 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34378 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34378 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34378 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34378 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34378 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34378 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 34378 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34378 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC aliphatic' . . . 34378 1 2 '2D 1H-1H NOESY' . . . 34378 1 3 '2D DQF-COSY' . . . 34378 1 4 '2D 1H-15N HSQC' . . . 34378 1 5 '2D 1H-1H TOCSY' . . . 34378 1 6 '2D 1H-1H NOESY' . . . 34378 1 7 '2D 1H-15N HSQC' . . . 34378 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 6.021 0.05 . 1 . . . . A 1 DC H1' . 34378 1 2 . 1 . 1 1 1 DC H2' H 1 2.263 0.05 . 1 . . . . A 1 DC H2' . 34378 1 3 . 1 . 1 1 1 DC H2'' H 1 2.585 0.05 . 1 . . . . A 1 DC H2'' . 34378 1 4 . 1 . 1 1 1 DC H3' H 1 4.705 0.05 . 1 . . . . A 1 DC H3' . 34378 1 5 . 1 . 1 1 1 DC H4' H 1 4.152 0.05 . 1 . . . . A 1 DC H4' . 34378 1 6 . 1 . 1 1 1 DC H5 H 1 5.997 0.05 . 1 . . . . A 1 DC H5 . 34378 1 7 . 1 . 1 1 1 DC H5' H 1 3.826 0.05 . 1 . . . . A 1 DC H5' . 34378 1 8 . 1 . 1 1 1 DC H5'' H 1 3.794 0.05 . 1 . . . . A 1 DC H5'' . 34378 1 9 . 1 . 1 1 1 DC H6 H 1 7.831 0.05 . 1 . . . . A 1 DC H6 . 34378 1 10 . 1 . 1 2 2 DC H1' H 1 6.051 0.05 . 1 . . . . A 2 DC H1' . 34378 1 11 . 1 . 1 2 2 DC H2' H 1 2.209 0.05 . 1 . . . . A 2 DC H2' . 34378 1 12 . 1 . 1 2 2 DC H2'' H 1 2.532 0.05 . 1 . . . . A 2 DC H2'' . 34378 1 13 . 1 . 1 2 2 DC H3' H 1 4.840 0.05 . 1 . . . . A 2 DC H3' . 34378 1 14 . 1 . 1 2 2 DC H4' H 1 4.222 0.05 . 1 . . . . A 2 DC H4' . 34378 1 15 . 1 . 1 2 2 DC H5 H 1 5.707 0.05 . 1 . . . . A 2 DC H5 . 34378 1 16 . 1 . 1 2 2 DC H6 H 1 7.693 0.05 . 1 . . . . A 2 DC H6 . 34378 1 17 . 1 . 1 3 3 DT H1' H 1 6.058 0.05 . 1 . . . . A 3 DT H1' . 34378 1 18 . 1 . 1 3 3 DT H2' H 1 2.178 0.05 . 1 . . . . A 3 DT H2' . 34378 1 19 . 1 . 1 3 3 DT H2'' H 1 2.473 0.05 . 1 . . . . A 3 DT H2'' . 34378 1 20 . 1 . 1 3 3 DT H3 H 1 13.840 0.05 . 1 . . . . A 3 DT H3 . 34378 1 21 . 1 . 1 3 3 DT H3' H 1 4.889 0.05 . 1 . . . . A 3 DT H3' . 34378 1 22 . 1 . 1 3 3 DT H4' H 1 4.113 0.05 . 1 . . . . A 3 DT H4' . 34378 1 23 . 1 . 1 3 3 DT H6 H 1 7.453 0.05 . 1 . . . . A 3 DT H6 . 34378 1 24 . 1 . 1 3 3 DT H71 H 1 1.674 0.05 . 1 . . . . A 3 DT H71 . 34378 1 25 . 1 . 1 3 3 DT H72 H 1 1.674 0.05 . 1 . . . . A 3 DT H72 . 34378 1 26 . 1 . 1 3 3 DT H73 H 1 1.674 0.05 . 1 . . . . A 3 DT H73 . 34378 1 27 . 1 . 1 4 4 DC H1' H 1 5.270 0.05 . 1 . . . . A 4 DC H1' . 34378 1 28 . 1 . 1 4 4 DC H2' H 1 2.066 0.05 . 1 . . . . A 4 DC H2' . 34378 1 29 . 1 . 1 4 4 DC H2'' H 1 2.208 0.05 . 1 . . . . A 4 DC H2'' . 34378 1 30 . 1 . 1 4 4 DC H3' H 1 4.781 0.05 . 1 . . . . A 4 DC H3' . 34378 1 31 . 1 . 1 4 4 DC H4' H 1 4.103 0.05 . 1 . . . . A 4 DC H4' . 34378 1 32 . 1 . 1 4 4 DC H5 H 1 5.729 0.05 . 1 . . . . A 4 DC H5 . 34378 1 33 . 1 . 1 4 4 DC H6 H 1 7.538 0.05 . 1 . . . . A 4 DC H6 . 34378 1 34 . 1 . 1 5 5 DA H1' H 1 6.198 0.05 . 1 . . . . A 5 DA H1' . 34378 1 35 . 1 . 1 5 5 DA H2 H 1 7.801 0.05 . 1 . . . . A 5 DA H2 . 34378 1 36 . 1 . 1 5 5 DA H2' H 1 2.671 0.05 . 1 . . . . A 5 DA H2' . 34378 1 37 . 1 . 1 5 5 DA H2'' H 1 2.824 0.05 . 1 . . . . A 5 DA H2'' . 34378 1 38 . 1 . 1 5 5 DA H3' H 1 5.008 0.05 . 1 . . . . A 5 DA H3' . 34378 1 39 . 1 . 1 5 5 DA H4' H 1 4.346 0.05 . 1 . . . . A 5 DA H4' . 34378 1 40 . 1 . 1 5 5 DA H5' H 1 4.293 0.05 . 1 . . . . A 5 DA H5' . 34378 1 41 . 1 . 1 5 5 DA H5'' H 1 4.096 0.05 . 1 . . . . A 5 DA H5'' . 34378 1 42 . 1 . 1 5 5 DA H8 H 1 8.151 0.05 . 1 . . . . A 5 DA H8 . 34378 1 43 . 1 . 1 6 6 DG H1' H 1 5.719 0.05 . 1 . . . . A 6 DG H1' . 34378 1 44 . 1 . 1 6 6 DG H2' H 1 2.208 0.05 . 1 . . . . A 6 DG H2' . 34378 1 45 . 1 . 1 6 6 DG H2'' H 1 2.680 0.05 . 1 . . . . A 6 DG H2'' . 34378 1 46 . 1 . 1 6 6 DG H3' H 1 4.826 0.05 . 1 . . . . A 6 DG H3' . 34378 1 47 . 1 . 1 6 6 DG H4' H 1 4.273 0.05 . 1 . . . . A 6 DG H4' . 34378 1 48 . 1 . 1 6 6 DG H5' H 1 4.228 0.05 . 1 . . . . A 6 DG H5' . 34378 1 49 . 1 . 1 6 6 DG H5'' H 1 4.135 0.05 . 1 . . . . A 6 DG H5'' . 34378 1 50 . 1 . 1 6 6 DG H8 H 1 8.320 0.05 . 1 . . . . A 6 DG H8 . 34378 1 51 . 1 . 1 7 7 DG H1' H 1 5.469 0.05 . 1 . . . . A 7 DG H1' . 34378 1 52 . 1 . 1 7 7 DG H2' H 1 2.210 0.05 . 1 . . . . A 7 DG H2' . 34378 1 53 . 1 . 1 7 7 DG H2'' H 1 2.362 0.05 . 1 . . . . A 7 DG H2'' . 34378 1 54 . 1 . 1 7 7 DG H3' H 1 4.773 0.05 . 1 . . . . A 7 DG H3' . 34378 1 55 . 1 . 1 7 7 DG H4' H 1 4.134 0.05 . 1 . . . . A 7 DG H4' . 34378 1 56 . 1 . 1 7 7 DG H5' H 1 4.070 0.05 . 1 . . . . A 7 DG H5' . 34378 1 57 . 1 . 1 7 7 DG H5'' H 1 3.935 0.05 . 1 . . . . A 7 DG H5'' . 34378 1 58 . 1 . 1 7 7 DG H8 H 1 7.993 0.05 . 1 . . . . A 7 DG H8 . 34378 1 59 . 1 . 1 8 8 DC H1' H 1 6.133 0.05 . 1 . . . . A 8 DC H1' . 34378 1 60 . 1 . 1 8 8 DC H2' H 1 2.257 0.05 . 1 . . . . A 8 DC H2' . 34378 1 61 . 1 . 1 8 8 DC H2'' H 1 2.562 0.05 . 1 . . . . A 8 DC H2'' . 34378 1 62 . 1 . 1 8 8 DC H3' H 1 4.840 0.05 . 1 . . . . A 8 DC H3' . 34378 1 63 . 1 . 1 8 8 DC H4' H 1 4.250 0.05 . 1 . . . . A 8 DC H4' . 34378 1 64 . 1 . 1 8 8 DC H5 H 1 5.316 0.05 . 1 . . . . A 8 DC H5 . 34378 1 65 . 1 . 1 8 8 DC H6 H 1 7.535 0.05 . 1 . . . . A 8 DC H6 . 34378 1 66 . 1 . 1 9 9 DC H1' H 1 5.951 0.05 . 1 . . . . A 9 DC H1' . 34378 1 67 . 1 . 1 9 9 DC H2' H 1 2.162 0.05 . 1 . . . . A 9 DC H2' . 34378 1 68 . 1 . 1 9 9 DC H2'' H 1 2.546 0.05 . 1 . . . . A 9 DC H2'' . 34378 1 69 . 1 . 1 9 9 DC H3' H 1 4.796 0.05 . 1 . . . . A 9 DC H3' . 34378 1 70 . 1 . 1 9 9 DC H4' H 1 4.170 0.05 . 1 . . . . A 9 DC H4' . 34378 1 71 . 1 . 1 9 9 DC H5 H 1 5.564 0.05 . 1 . . . . A 9 DC H5 . 34378 1 72 . 1 . 1 9 9 DC H6 H 1 7.568 0.05 . 1 . . . . A 9 DC H6 . 34378 1 73 . 1 . 1 10 10 DT H1' H 1 6.089 0.05 . 1 . . . . A 10 DT H1' . 34378 1 74 . 1 . 1 10 10 DT H2' H 1 2.214 0.05 . 1 . . . . A 10 DT H2' . 34378 1 75 . 1 . 1 10 10 DT H2'' H 1 2.555 0.05 . 1 . . . . A 10 DT H2'' . 34378 1 76 . 1 . 1 10 10 DT H3 H 1 13.870 0.05 . 1 . . . . A 10 DT H3 . 34378 1 77 . 1 . 1 10 10 DT H3' H 1 4.903 0.05 . 1 . . . . A 10 DT H3' . 34378 1 78 . 1 . 1 10 10 DT H4' H 1 4.219 0.05 . 1 . . . . A 10 DT H4' . 34378 1 79 . 1 . 1 10 10 DT H5'' H 1 4.122 0.05 . 1 . . . . A 10 DT H5'' . 34378 1 80 . 1 . 1 10 10 DT H6 H 1 7.480 0.05 . 1 . . . . A 10 DT H6 . 34378 1 81 . 1 . 1 10 10 DT H71 H 1 1.669 0.05 . 1 . . . . A 10 DT H71 . 34378 1 82 . 1 . 1 10 10 DT H72 H 1 1.669 0.05 . 1 . . . . A 10 DT H72 . 34378 1 83 . 1 . 1 10 10 DT H73 H 1 1.669 0.05 . 1 . . . . A 10 DT H73 . 34378 1 84 . 1 . 1 11 11 DC H1' H 1 6.117 0.05 . 1 . . . . A 11 DC H1' . 34378 1 85 . 1 . 1 11 11 DC H2' H 1 2.264 0.05 . 1 . . . . A 11 DC H2' . 34378 1 86 . 1 . 1 11 11 DC H2'' H 1 2.502 0.05 . 1 . . . . A 11 DC H2'' . 34378 1 87 . 1 . 1 11 11 DC H3' H 1 4.864 0.05 . 1 . . . . A 11 DC H3' . 34378 1 88 . 1 . 1 11 11 DC H4' H 1 4.197 0.05 . 1 . . . . A 11 DC H4' . 34378 1 89 . 1 . 1 11 11 DC H5 H 1 5.812 0.05 . 1 . . . . A 11 DC H5 . 34378 1 90 . 1 . 1 11 11 DC H5'' H 1 4.128 0.05 . 1 . . . . A 11 DC H5'' . 34378 1 91 . 1 . 1 11 11 DC H6 H 1 7.632 0.05 . 1 . . . . A 11 DC H6 . 34378 1 92 . 1 . 1 12 12 DC H1' H 1 6.268 0.05 . 1 . . . . A 12 DC H1' . 34378 1 93 . 1 . 1 12 12 DC H2' H 1 2.285 0.05 . 1 . . . . A 12 DC H2' . 34378 1 94 . 1 . 1 12 12 DC H2'' H 1 2.310 0.05 . 1 . . . . A 12 DC H2'' . 34378 1 95 . 1 . 1 12 12 DC H3' H 1 4.584 0.05 . 1 . . . . A 12 DC H3' . 34378 1 96 . 1 . 1 12 12 DC H4' H 1 4.071 0.05 . 1 . . . . A 12 DC H4' . 34378 1 97 . 1 . 1 12 12 DC H5 H 1 5.886 0.05 . 1 . . . . A 12 DC H5 . 34378 1 98 . 1 . 1 12 12 DC H5'' H 1 4.179 0.05 . 1 . . . . A 12 DC H5'' . 34378 1 99 . 1 . 1 12 12 DC H6 H 1 7.717 0.05 . 1 . . . . A 12 DC H6 . 34378 1 100 . 2 . 2 1 1 DG H1' H 1 5.610 0.05 . 1 . . . . B 13 DG H1' . 34378 1 101 . 2 . 2 1 1 DG H2' H 1 2.462 0.05 . 1 . . . . B 13 DG H2' . 34378 1 102 . 2 . 2 1 1 DG H2'' H 1 2.625 0.05 . 1 . . . . B 13 DG H2'' . 34378 1 103 . 2 . 2 1 1 DG H3' H 1 5.012 0.05 . 1 . . . . B 13 DG H3' . 34378 1 104 . 2 . 2 1 1 DG H4' H 1 4.159 0.05 . 1 . . . . B 13 DG H4' . 34378 1 105 . 2 . 2 1 1 DG H5'' H 1 3.660 0.05 . 1 . . . . B 13 DG H5'' . 34378 1 106 . 2 . 2 1 1 DG H8 H 1 7.841 0.05 . 1 . . . . B 13 DG H8 . 34378 1 107 . 2 . 2 2 2 DG H1 H 1 12.890 0.05 . 1 . . . . B 14 DG H1 . 34378 1 108 . 2 . 2 2 2 DG H1' H 1 5.516 0.05 . 1 . . . . B 14 DG H1' . 34378 1 109 . 2 . 2 2 2 DG H2' H 1 2.692 0.05 . 1 . . . . B 14 DG H2' . 34378 1 110 . 2 . 2 2 2 DG H2'' H 1 2.783 0.05 . 1 . . . . B 14 DG H2'' . 34378 1 111 . 2 . 2 2 2 DG H3' H 1 5.012 0.05 . 1 . . . . B 14 DG H3' . 34378 1 112 . 2 . 2 2 2 DG H4' H 1 4.357 0.05 . 1 . . . . B 14 DG H4' . 34378 1 113 . 2 . 2 2 2 DG H5' H 1 4.133 0.05 . 1 . . . . B 14 DG H5' . 34378 1 114 . 2 . 2 2 2 DG H5'' H 1 4.046 0.05 . 1 . . . . B 14 DG H5'' . 34378 1 115 . 2 . 2 2 2 DG H8 H 1 7.857 0.05 . 1 . . . . B 14 DG H8 . 34378 1 116 . 2 . 2 3 3 DA H1' H 1 6.081 0.05 . 1 . . . . B 15 DA H1' . 34378 1 117 . 2 . 2 3 3 DA H2 H 1 7.789 0.05 . 1 . . . . B 15 DA H2 . 34378 1 118 . 2 . 2 3 3 DA H2' H 1 2.707 0.05 . 1 . . . . B 15 DA H2' . 34378 1 119 . 2 . 2 3 3 DA H2'' H 1 2.916 0.05 . 1 . . . . B 15 DA H2'' . 34378 1 120 . 2 . 2 3 3 DA H3' H 1 5.096 0.05 . 1 . . . . B 15 DA H3' . 34378 1 121 . 2 . 2 3 3 DA H4' H 1 4.458 0.05 . 1 . . . . B 15 DA H4' . 34378 1 122 . 2 . 2 3 3 DA H5' H 1 4.232 0.05 . 1 . . . . B 15 DA H5' . 34378 1 123 . 2 . 2 3 3 DA H5'' H 1 4.155 0.05 . 1 . . . . B 15 DA H5'' . 34378 1 124 . 2 . 2 3 3 DA H8 H 1 8.125 0.05 . 1 . . . . B 15 DA H8 . 34378 1 125 . 2 . 2 4 4 DG H1 H 1 12.960 0.05 . 1 . . . . B 16 DG H1 . 34378 1 126 . 2 . 2 4 4 DG H1' H 1 5.655 0.05 . 1 . . . . B 16 DG H1' . 34378 1 127 . 2 . 2 4 4 DG H2' H 1 2.620 0.05 . 1 . . . . B 16 DG H2' . 34378 1 128 . 2 . 2 4 4 DG H2'' H 1 2.662 0.05 . 1 . . . . B 16 DG H2'' . 34378 1 129 . 2 . 2 4 4 DG H3' H 1 5.014 0.05 . 1 . . . . B 16 DG H3' . 34378 1 130 . 2 . 2 4 4 DG H4' H 1 4.421 0.05 . 1 . . . . B 16 DG H4' . 34378 1 131 . 2 . 2 4 4 DG H8 H 1 7.643 0.05 . 1 . . . . B 16 DG H8 . 34378 1 132 . 2 . 2 5 5 DG H1' H 1 6.021 0.05 . 1 . . . . B 17 DG H1' . 34378 1 133 . 2 . 2 5 5 DG H2' H 1 2.595 0.05 . 1 . . . . B 17 DG H2' . 34378 1 134 . 2 . 2 5 5 DG H2'' H 1 2.759 0.05 . 1 . . . . B 17 DG H2'' . 34378 1 135 . 2 . 2 5 5 DG H3' H 1 4.879 0.05 . 1 . . . . B 17 DG H3' . 34378 1 136 . 2 . 2 5 5 DG H4' H 1 4.402 0.05 . 1 . . . . B 17 DG H4' . 34378 1 137 . 2 . 2 5 5 DG H5'' H 1 4.262 0.05 . 1 . . . . B 17 DG H5'' . 34378 1 138 . 2 . 2 5 5 DG H8 H 1 7.624 0.05 . 1 . . . . B 17 DG H8 . 34378 1 139 . 2 . 2 6 6 DC H1' H 1 5.948 0.05 . 1 . . . . B 18 DC H1' . 34378 1 140 . 2 . 2 6 6 DC H2' H 1 2.123 0.05 . 1 . . . . B 18 DC H2' . 34378 1 141 . 2 . 2 6 6 DC H2'' H 1 2.503 0.05 . 1 . . . . B 18 DC H2'' . 34378 1 142 . 2 . 2 6 6 DC H3' H 1 4.774 0.05 . 1 . . . . B 18 DC H3' . 34378 1 143 . 2 . 2 6 6 DC H4' H 1 4.172 0.05 . 1 . . . . B 18 DC H4' . 34378 1 144 . 2 . 2 6 6 DC H5 H 1 5.526 0.05 . 1 . . . . B 18 DC H5 . 34378 1 145 . 2 . 2 6 6 DC H5'' H 1 4.274 0.05 . 1 . . . . B 18 DC H5'' . 34378 1 146 . 2 . 2 6 6 DC H6 H 1 7.472 0.05 . 1 . . . . B 18 DC H6 . 34378 1 147 . 2 . 2 7 7 DC H1' H 1 5.882 0.05 . 1 . . . . B 19 DC H1' . 34378 1 148 . 2 . 2 7 7 DC H2' H 1 1.975 0.05 . 1 . . . . B 19 DC H2' . 34378 1 149 . 2 . 2 7 7 DC H2'' H 1 2.423 0.05 . 1 . . . . B 19 DC H2'' . 34378 1 150 . 2 . 2 7 7 DC H3' H 1 4.778 0.05 . 1 . . . . B 19 DC H3' . 34378 1 151 . 2 . 2 7 7 DC H4' H 1 4.140 0.05 . 1 . . . . B 19 DC H4' . 34378 1 152 . 2 . 2 7 7 DC H5 H 1 5.439 0.05 . 1 . . . . B 19 DC H5 . 34378 1 153 . 2 . 2 7 7 DC H5'' H 1 3.966 0.05 . 1 . . . . B 19 DC H5'' . 34378 1 154 . 2 . 2 7 7 DC H6 H 1 7.476 0.05 . 1 . . . . B 19 DC H6 . 34378 1 155 . 2 . 2 8 8 DT H1' H 1 5.578 0.05 . 1 . . . . B 20 DT H1' . 34378 1 156 . 2 . 2 8 8 DT H2' H 1 2.138 0.05 . 1 . . . . B 20 DT H2' . 34378 1 157 . 2 . 2 8 8 DT H2'' H 1 2.350 0.05 . 1 . . . . B 20 DT H2'' . 34378 1 158 . 2 . 2 8 8 DT H3 H 1 13.890 0.05 . 1 . . . . B 20 DT H3 . 34378 1 159 . 2 . 2 8 8 DT H3' H 1 4.851 0.05 . 1 . . . . B 20 DT H3' . 34378 1 160 . 2 . 2 8 8 DT H4' H 1 4.106 0.05 . 1 . . . . B 20 DT H4' . 34378 1 161 . 2 . 2 8 8 DT H5' H 1 3.966 0.05 . 1 . . . . B 20 DT H5' . 34378 1 162 . 2 . 2 8 8 DT H5'' H 1 4.039 0.05 . 1 . . . . B 20 DT H5'' . 34378 1 163 . 2 . 2 8 8 DT H6 H 1 7.379 0.05 . 1 . . . . B 20 DT H6 . 34378 1 164 . 2 . 2 8 8 DT H71 H 1 1.587 0.05 . 1 . . . . B 20 DT H71 . 34378 1 165 . 2 . 2 8 8 DT H72 H 1 1.587 0.05 . 1 . . . . B 20 DT H72 . 34378 1 166 . 2 . 2 8 8 DT H73 H 1 1.587 0.05 . 1 . . . . B 20 DT H73 . 34378 1 167 . 2 . 2 9 9 DG H1 H 1 12.740 0.05 . 1 . . . . B 21 DG H1 . 34378 1 168 . 2 . 2 9 9 DG H1' H 1 5.405 0.05 . 1 . . . . B 21 DG H1' . 34378 1 169 . 2 . 2 9 9 DG H2' H 1 2.697 0.05 . 1 . . . . B 21 DG H2' . 34378 1 170 . 2 . 2 9 9 DG H2'' H 1 2.743 0.05 . 1 . . . . B 21 DG H2'' . 34378 1 171 . 2 . 2 9 9 DG H3' H 1 4.997 0.05 . 1 . . . . B 21 DG H3' . 34378 1 172 . 2 . 2 9 9 DG H4' H 1 4.305 0.05 . 1 . . . . B 21 DG H4' . 34378 1 173 . 2 . 2 9 9 DG H5' H 1 4.092 0.05 . 1 . . . . B 21 DG H5' . 34378 1 174 . 2 . 2 9 9 DG H5'' H 1 3.973 0.05 . 1 . . . . B 21 DG H5'' . 34378 1 175 . 2 . 2 9 9 DG H8 H 1 7.906 0.05 . 1 . . . . B 21 DG H8 . 34378 1 176 . 2 . 2 10 10 DA H1' H 1 5.962 0.05 . 1 . . . . B 22 DA H1' . 34378 1 177 . 2 . 2 10 10 DA H2 H 1 7.767 0.05 . 1 . . . . B 22 DA H2 . 34378 1 178 . 2 . 2 10 10 DA H2' H 1 2.658 0.05 . 1 . . . . B 22 DA H2' . 34378 1 179 . 2 . 2 10 10 DA H2'' H 1 2.830 0.05 . 1 . . . . B 22 DA H2'' . 34378 1 180 . 2 . 2 10 10 DA H3' H 1 5.052 0.05 . 1 . . . . B 22 DA H3' . 34378 1 181 . 2 . 2 10 10 DA H4' H 1 4.425 0.05 . 1 . . . . B 22 DA H4' . 34378 1 182 . 2 . 2 10 10 DA H5' H 1 4.193 0.05 . 1 . . . . B 22 DA H5' . 34378 1 183 . 2 . 2 10 10 DA H5'' H 1 4.130 0.05 . 1 . . . . B 22 DA H5'' . 34378 1 184 . 2 . 2 10 10 DA H8 H 1 8.128 0.05 . 1 . . . . B 22 DA H8 . 34378 1 185 . 2 . 2 11 11 DG H1 H 1 12.960 0.05 . 1 . . . . B 23 DG H1 . 34378 1 186 . 2 . 2 11 11 DG H1' H 1 5.623 0.05 . 1 . . . . B 23 DG H1' . 34378 1 187 . 2 . 2 11 11 DG H2' H 1 2.505 0.05 . 1 . . . . B 23 DG H2' . 34378 1 188 . 2 . 2 11 11 DG H2'' H 1 2.649 0.05 . 1 . . . . B 23 DG H2'' . 34378 1 189 . 2 . 2 11 11 DG H3' H 1 4.960 0.05 . 1 . . . . B 23 DG H3' . 34378 1 190 . 2 . 2 11 11 DG H4' H 1 4.354 0.05 . 1 . . . . B 23 DG H4' . 34378 1 191 . 2 . 2 11 11 DG H5' H 1 4.173 0.05 . 1 . . . . B 23 DG H5' . 34378 1 192 . 2 . 2 11 11 DG H5'' H 1 4.352 0.05 . 1 . . . . B 23 DG H5'' . 34378 1 193 . 2 . 2 11 11 DG H8 H 1 7.647 0.05 . 1 . . . . B 23 DG H8 . 34378 1 194 . 2 . 2 12 12 DG H1' H 1 6.128 0.05 . 1 . . . . B 24 DG H1' . 34378 1 195 . 2 . 2 12 12 DG H2' H 1 2.346 0.05 . 1 . . . . B 24 DG H2' . 34378 1 196 . 2 . 2 12 12 DG H2'' H 1 2.433 0.05 . 1 . . . . B 24 DG H2'' . 34378 1 197 . 2 . 2 12 12 DG H3' H 1 4.612 0.05 . 1 . . . . B 24 DG H3' . 34378 1 198 . 2 . 2 12 12 DG H4' H 1 4.109 0.05 . 1 . . . . B 24 DG H4' . 34378 1 199 . 2 . 2 12 12 DG H5'' H 1 4.209 0.05 . 1 . . . . B 24 DG H5'' . 34378 1 200 . 2 . 2 12 12 DG H8 H 1 7.696 0.05 . 1 . . . . B 24 DG H8 . 34378 1 stop_ save_