data_34623 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34623 _Entry.Title ; A self-complementary DNA dodecamer duplex contaning 5-hydroxymethylcitosine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-07 _Entry.Accession_date 2021-05-07 _Entry.Last_release_date 2021-06-11 _Entry.Original_release_date 2021-06-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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_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 F. Battistini F. . . . 34623 2 P. Dans P. D. . . 34623 3 M. Terrazas M. . . . 34623 4 C. Castellazzi C. L. . . 34623 5 G. Portella G. . . . 34623 6 M. Labrador M. . . . 34623 7 N. Villegas N. . . . 34623 8 I. Brun-Heath I. . . . 34623 9 C. Gonzalez C. . . . 34623 10 M. Orozco M. . . . 34623 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 5-hydroxymethylcitosine . 34623 'Chemically modified DNA' . 34623 DNA . 34623 'DNA duplex' . 34623 Epigenetics . 34623 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34623 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 105 34623 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-06-09 2021-05-07 update BMRB 'update entry citation' 34623 1 . . 2021-10-30 2021-05-07 original author 'original release' 34623 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7OGV 'BMRB Entry Tracking System' 34623 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34623 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34748533 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS Comput. Biol.' _Citation.Journal_name_full 'PLoS computational biology' _Citation.Journal_volume 17 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1553-7358 _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 e1009547 _Citation.Page_last e1009547 _Citation.Year 2021 _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 F. Battistini F. . . . 34623 1 2 P. Dans P. D. . . 34623 1 3 M. Terrazas M. . . . 34623 1 4 C. Castellazzi C. L. . . 34623 1 5 G. Portella G. . . . 34623 1 6 M. Labrador M. . . . 34623 1 7 N. Villegas N. . . . 34623 1 8 I. Brun-Heath I. . . . 34623 1 9 C. Gonzalez C. . . . 34623 1 10 M. Orozco M. . . . 34623 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34623 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*(P*GP*CP*GP*TP*(DH)P*GP*AP*CP*GP*CP*G-3')" _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 unit_1 1 $entity_1 A A yes . . . . . . 34623 1 2 unit_2 1 $entity_1 B B yes . . . . . . 34623 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34623 _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,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGCGTXGACGCG ; _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 yes _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 3694.406 _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 . 34623 1 2 . DG . 34623 1 3 . DC . 34623 1 4 . DG . 34623 1 5 . DT . 34623 1 6 . 5HC . 34623 1 7 . DG . 34623 1 8 . DA . 34623 1 9 . DC . 34623 1 10 . DG . 34623 1 11 . DC . 34623 1 12 . DG . 34623 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 34623 1 . DG 2 2 34623 1 . DC 3 3 34623 1 . DG 4 4 34623 1 . DT 5 5 34623 1 . 5HC 6 6 34623 1 . DG 7 7 34623 1 . DA 8 8 34623 1 . DC 9 9 34623 1 . DG 10 10 34623 1 . DC 11 11 34623 1 . DG 12 12 34623 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34623 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34623 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 34623 _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' . . . . . . . . . . . . . . . . 34623 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_5HC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5HC _Chem_comp.Entry_ID 34623 _Chem_comp.ID 5HC _Chem_comp.Provenance PDB _Chem_comp.Name "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)" _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 5HC _Chem_comp.PDB_code 5HC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 5HC _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DC _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 . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N3 O8 P' _Chem_comp.Formula_weight 337.223 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4GLC _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 BTIWPBKNTZFNRI-XLPZGREQSA-N InChIKey InChI 1.03 34623 5HC C1C(C(OC1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 34623 5HC C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34623 5HC ; InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1 ; InChI InChI 1.03 34623 5HC NC1=NC(=O)N(C=C1CO)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 SMILES_CANONICAL CACTVS 3.370 34623 5HC NC1=NC(=O)N(C=C1CO)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 SMILES CACTVS 3.370 34623 5HC O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=C1)CO)CC2O SMILES ACDLabs 12.01 34623 5HC 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 "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 34623 5HC '[(2R,3S,5R)-5-[4-azanyl-5-(hydroxymethyl)-2-oxidanylidene-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34623 5HC 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 P P P P . P . . N 0 . . . 1 N N . . . . -12.034 . 5.599 . -19.575 . -4.516 1.030 -0.276 1 . 34623 5HC OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 N N . . . . -13.504 . 5.422 . -19.477 . -5.616 0.094 0.048 2 . 34623 5HC OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 N N . . . . -11.289 . 6.307 . -18.501 . -4.258 2.009 0.975 3 . 34623 5HC O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . -11.381 . 4.165 . -19.775 . -3.176 0.194 -0.590 4 . 34623 5HC C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . -12.022 . 3.221 . -20.643 . -2.621 -0.757 0.319 5 . 34623 5HC C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . -11.100 . 2.054 . -20.896 . -1.355 -1.365 -0.288 6 . 34623 5HC O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . -9.797 . 2.476 . -21.343 . -0.299 -0.382 -0.338 7 . 34623 5HC C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . -10.855 . 1.230 . -19.635 . -0.807 -2.487 0.623 8 . 34623 5HC O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . -11.810 . 0.167 . -19.574 . -1.218 -3.768 0.141 9 . 34623 5HC C2' C2' C2' C2' . C . . N 0 . . . 1 N N . . . . -9.442 . 0.743 . -19.755 . 0.727 -2.336 0.521 10 . 34623 5HC C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . -8.788 . 1.626 . -20.790 . 0.924 -1.142 -0.439 11 . 34623 5HC N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . -7.749 . 2.536 . -20.273 . 2.066 -0.329 -0.013 12 . 34623 5HC C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . -6.417 . 2.142 . -20.350 . 2.050 0.269 1.192 13 . 34623 5HC O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -6.154 . 1.046 . -20.846 . 1.081 0.128 1.919 14 . 34623 5HC N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . -5.449 . 2.970 . -19.880 . 3.075 1.013 1.604 15 . 34623 5HC C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . -5.769 . 4.144 . -19.352 . 4.141 1.184 0.834 16 . 34623 5HC N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . -4.780 . 4.930 . -18.900 . 5.194 1.954 1.271 17 . 34623 5HC C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . -7.127 . 4.577 . -19.259 . 4.190 0.570 -0.435 18 . 34623 5HC C5M C5M C5M C5M . C . . N 0 . . . 1 N N . . . . -7.456 . 5.904 . -18.663 . 5.391 0.751 -1.326 19 . 34623 5HC O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . -6.932 . 6.095 . -17.352 . 5.192 0.032 -2.546 20 . 34623 5HC C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -8.069 . 3.750 . -19.728 . 3.142 -0.187 -0.837 21 . 34623 5HC OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 N Y . . . . -11.730 . 6.385 . -20.943 . -4.919 1.904 -1.567 22 . 34623 5HC HOP2 HOP2 HOP2 H1 . H . . N 0 . . . 0 N N . . . . -11.895 . 6.584 . -17.824 . -3.548 2.650 0.833 23 . 34623 5HC H5' H5' H5' H2 . H . . N 0 . . . 1 N N . . . . -12.264 . 3.709 . -21.599 . -2.372 -0.261 1.257 24 . 34623 5HC H5'' H5'' H5'' H3 . H . . N 0 . . . 0 N N . . . . -12.947 . 2.860 . -20.171 . -3.349 -1.546 0.509 25 . 34623 5HC H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -11.557 . 1.402 . -21.655 . -1.563 -1.754 -1.285 26 . 34623 5HC H3' H3' H3' H5 . H . . N 0 . . . 1 N N . . . . -10.946 . 1.882 . -18.754 . -1.140 -2.341 1.650 27 . 34623 5HC HO3' HO3' HO3' H6 . H . . N 0 . . . 0 N Y . . . . -11.661 . -0.349 . -18.790 . -0.901 -4.509 0.676 28 . 34623 5HC H2' H2' H2' H7 . H . . N 0 . . . 1 N N . . . . -9.425 . -0.307 . -20.082 . 1.155 -2.115 1.499 29 . 34623 5HC H2'' H2'' H2'' H8 . H . . N 0 . . . 0 N N . . . . -8.922 . 0.835 . -18.790 . 1.173 -3.240 0.106 30 . 34623 5HC H1' H1' H1' H9 . H . . N 0 . . . 1 N N . . . . -8.357 . 0.992 . -21.579 . 1.070 -1.494 -1.460 31 . 34623 5HC HN41 HN41 HN41 H10 . H . . N 0 . . . 0 N N . . . . -3.830 . 4.626 . -18.966 . 5.158 2.374 2.144 32 . 34623 5HC HN42 HN42 HN42 H11 . H . . N 0 . . . 0 N N . . . . -4.993 . 5.820 . -18.497 . 5.973 2.077 0.705 33 . 34623 5HC H5M2 H5M2 H5M2 H12 . H . . N 0 . . . 0 N N . . . . -7.047 . 6.688 . -19.317 . 5.525 1.810 -1.546 34 . 34623 5HC H5M1 H5M1 H5M1 H13 . H . . N 0 . . . 0 N N . . . . -8.551 . 6.000 . -18.616 . 6.279 0.369 -0.821 35 . 34623 5HC HO5 HO5 HO5 H14 . H . . N 0 . . . 1 N N . . . . -7.178 . 6.956 . -17.035 . 5.928 0.104 -3.169 36 . 34623 5HC H6 H6 H6 H15 . H . . N 0 . . . 1 N N . . . . -9.106 . 4.048 . -19.675 . 3.158 -0.671 -1.803 37 . 34623 5HC HOP3 HOP3 HOP3 H16 . H . . N 0 . . . 0 N N . . . . -12.547 . 6.567 . -21.393 . -5.719 2.434 -1.449 38 . 34623 5HC 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 O4' C4' N N 1 . 34623 5HC 2 . SING O4' C1' N N 2 . 34623 5HC 3 . SING C4' C5' N N 3 . 34623 5HC 4 . SING C4' C3' N N 4 . 34623 5HC 5 . DOUB O2 C2 N N 5 . 34623 5HC 6 . SING C1' N1 N N 6 . 34623 5HC 7 . SING C1' C2' N N 7 . 34623 5HC 8 . SING C5' O5' N N 8 . 34623 5HC 9 . SING C2 N1 N N 9 . 34623 5HC 10 . SING C2 N3 N N 10 . 34623 5HC 11 . SING N1 C6 N N 11 . 34623 5HC 12 . DOUB N3 C4 N N 12 . 34623 5HC 13 . SING O5' P N N 13 . 34623 5HC 14 . SING C2' C3' N N 14 . 34623 5HC 15 . DOUB C6 C5 N N 15 . 34623 5HC 16 . SING C3' O3' N N 16 . 34623 5HC 17 . DOUB P OP1 N N 17 . 34623 5HC 18 . SING P OP2 N N 18 . 34623 5HC 19 . SING C4 C5 N N 19 . 34623 5HC 20 . SING C4 N4 N N 20 . 34623 5HC 21 . SING C5 C5M N N 21 . 34623 5HC 22 . SING C5M O5 N N 22 . 34623 5HC 23 . SING P OP3 N N 23 . 34623 5HC 24 . SING OP2 HOP2 N N 24 . 34623 5HC 25 . SING C5' H5' N N 25 . 34623 5HC 26 . SING C5' H5'' N N 26 . 34623 5HC 27 . SING C4' H4 N N 27 . 34623 5HC 28 . SING C3' H3' N N 28 . 34623 5HC 29 . SING O3' HO3' N N 29 . 34623 5HC 30 . SING C2' H2' N N 30 . 34623 5HC 31 . SING C2' H2'' N N 31 . 34623 5HC 32 . SING C1' H1' N N 32 . 34623 5HC 33 . SING N4 HN41 N N 33 . 34623 5HC 34 . SING N4 HN42 N N 34 . 34623 5HC 35 . SING C5M H5M2 N N 35 . 34623 5HC 36 . SING C5M H5M1 N N 36 . 34623 5HC 37 . SING O5 HO5 N N 37 . 34623 5HC 38 . SING C6 H6 N N 38 . 34623 5HC 39 . SING OP3 HOP3 N N 39 . 34623 5HC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34623 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details "1 mM DNA (5'-D(*(DC5)P*GP*CP*GP*TP*(DH)P*GP*AP*CP*GP*CP*(DG3))-3'), 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 "DNA (5'-D(*(DC5)P*GP*CP*GP*TP*(DH)P*GP*AP*CP*GP*CP*(DG3))-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34623 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 34623 _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' 125 . mM 34623 1 pH 7.0 . pH 34623 1 pressure 1 . atm 34623 1 temperature 278 . K 34623 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34623 _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' . . 34623 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34623 1 'structure calculation' . 34623 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34623 _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 . . 34623 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34623 2 'peak picking' . 34623 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 34623 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 34623 _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 . . . 34623 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 34623 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34623 1 2 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34623 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34623 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 34623 _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 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34623 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 34623 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34623 1 2 '2D DQF-COSY' . . . 34623 1 3 '2D 1H-1H TOCSY' . . . 34623 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 H2' H 1 1.991 0.004 . . . . . . A 1 DC H2' . 34623 1 2 . 1 . 1 1 1 DC H2'' H 1 2.429 0.004 . . . . . . A 1 DC H2'' . 34623 1 3 . 1 . 1 1 1 DC H3' H 1 4.713 0.003 . . . . . . A 1 DC H3' . 34623 1 4 . 1 . 1 1 1 DC H4' H 1 4.074 0.003 . . . . . . A 1 DC H4' . 34623 1 5 . 1 . 1 1 1 DC H5 H 1 5.916 0.003 . . . . . . A 1 DC H5 . 34623 1 6 . 1 . 1 1 1 DC H6 H 1 7.644 0.003 . . . . . . A 1 DC H6 . 34623 1 7 . 1 . 1 1 1 DC H41 H 1 7.167 0.014 . . . . . . A 1 DC H41 . 34623 1 8 . 1 . 1 1 1 DC H42 H 1 8.201 0.009 . . . . . . A 1 DC H42 . 34623 1 9 . 1 . 1 2 2 DG H1 H 1 13.09 0.083 . . . . . . A 2 DG H1 . 34623 1 10 . 1 . 1 2 2 DG H1' H 1 5.918 0.004 . . . . . . A 2 DG H1' . 34623 1 11 . 1 . 1 2 2 DG H2' H 1 2.687 0.006 . . . . . . A 2 DG H2' . 34623 1 12 . 1 . 1 2 2 DG H2'' H 1 2.760 0.007 . . . . . . A 2 DG H2'' . 34623 1 13 . 1 . 1 2 2 DG H3' H 1 4.985 0.003 . . . . . . A 2 DG H3' . 34623 1 14 . 1 . 1 2 2 DG H4' H 1 4.371 0.127 . . . . . . A 2 DG H4' . 34623 1 15 . 1 . 1 2 2 DG H5' H 1 4.099 0.000 . . . . . . A 2 DG H5' . 34623 1 16 . 1 . 1 2 2 DG H5'' H 1 4.026 0.052 . . . . . . A 2 DG H5'' . 34623 1 17 . 1 . 1 2 2 DG H8 H 1 7.968 0.003 . . . . . . A 2 DG H8 . 34623 1 18 . 1 . 1 3 3 DC H1' H 1 5.714 0.003 . . . . . . A 3 DC H1' . 34623 1 19 . 1 . 1 3 3 DC H2' H 1 2.101 0.002 . . . . . . A 3 DC H2' . 34623 1 20 . 1 . 1 3 3 DC H2'' H 1 2.440 0.002 . . . . . . A 3 DC H2'' . 34623 1 21 . 1 . 1 3 3 DC H3' H 1 4.861 0.001 . . . . . . A 3 DC H3' . 34623 1 22 . 1 . 1 3 3 DC H4' H 1 4.208 0.002 . . . . . . A 3 DC H4' . 34623 1 23 . 1 . 1 3 3 DC H5 H 1 5.395 0.005 . . . . . . A 3 DC H5 . 34623 1 24 . 1 . 1 3 3 DC H5' H 1 4.144 0.008 . . . . . . A 3 DC H5' . 34623 1 25 . 1 . 1 3 3 DC H5'' H 1 4.082 0.004 . . . . . . A 3 DC H5'' . 34623 1 26 . 1 . 1 3 3 DC H6 H 1 7.354 0.003 . . . . . . A 3 DC H6 . 34623 1 27 . 1 . 1 3 3 DC H41 H 1 6.548 0.004 . . . . . . A 3 DC H41 . 34623 1 28 . 1 . 1 3 3 DC H42 H 1 8.366 0.004 . . . . . . A 3 DC H42 . 34623 1 29 . 1 . 1 4 4 DG H1 H 1 12.90 0.003 . . . . . . A 4 DG H1 . 34623 1 30 . 1 . 1 4 4 DG H1' H 1 5.989 0.003 . . . . . . A 4 DG H1' . 34623 1 31 . 1 . 1 4 4 DG H2' H 1 2.656 0.009 . . . . . . A 4 DG H2' . 34623 1 32 . 1 . 1 4 4 DG H2'' H 1 2.793 0.004 . . . . . . A 4 DG H2'' . 34623 1 33 . 1 . 1 4 4 DG H3' H 1 4.985 0.004 . . . . . . A 4 DG H3' . 34623 1 34 . 1 . 1 4 4 DG H4' H 1 4.391 0.001 . . . . . . A 4 DG H4' . 34623 1 35 . 1 . 1 4 4 DG H5' H 1 4.204 0.003 . . . . . . A 4 DG H5' . 34623 1 36 . 1 . 1 4 4 DG H5'' H 1 4.078 0.003 . . . . . . A 4 DG H5'' . 34623 1 37 . 1 . 1 4 4 DG H8 H 1 7.918 0.002 . . . . . . A 4 DG H8 . 34623 1 38 . 1 . 1 5 5 DT H1' H 1 5.999 0.006 . . . . . . A 5 DT H1' . 34623 1 39 . 1 . 1 5 5 DT H2' H 1 1.927 0.004 . . . . . . A 5 DT H2' . 34623 1 40 . 1 . 1 5 5 DT H2'' H 1 2.458 0.004 . . . . . . A 5 DT H2'' . 34623 1 41 . 1 . 1 5 5 DT H3 H 1 13.83 0.003 . . . . . . A 5 DT H3 . 34623 1 42 . 1 . 1 5 5 DT H3' H 1 4.846 0.003 . . . . . . A 5 DT H3' . 34623 1 43 . 1 . 1 5 5 DT H4' H 1 4.223 0.006 . . . . . . A 5 DT H4' . 34623 1 44 . 1 . 1 5 5 DT H6 H 1 7.184 0.003 . . . . . . A 5 DT H6 . 34623 1 45 . 1 . 1 5 5 DT H71 H 1 1.447 0.123 . . . . . . A 5 DT M7 . 34623 1 46 . 1 . 1 5 5 DT H72 H 1 1.447 0.123 . . . . . . A 5 DT M7 . 34623 1 47 . 1 . 1 5 5 DT H73 H 1 1.447 0.123 . . . . . . A 5 DT M7 . 34623 1 48 . 1 . 1 6 6 5HC H1' H 1 5.473 0.011 . . . . . . A 6 5HC H1' . 34623 1 49 . 1 . 1 6 6 5HC H2' H 1 2.014 0.002 . . . . . . A 6 5HC H2' . 34623 1 50 . 1 . 1 6 6 5HC H2'' H 1 2.334 0.006 . . . . . . A 6 5HC H2'' . 34623 1 51 . 1 . 1 6 6 5HC H3' H 1 4.824 0.011 . . . . . . A 6 5HC H3' . 34623 1 52 . 1 . 1 6 6 5HC H5M1 H 1 4.224 0.001 . . . . . . A 6 5HC H5M1 . 34623 1 53 . 1 . 1 6 6 5HC H5M2 H 1 4.075 0.015 . . . . . . A 6 5HC H5M2 . 34623 1 54 . 1 . 1 6 6 5HC H6 H 1 7.449 0.004 . . . . . . A 6 5HC H6 . 34623 1 55 . 1 . 1 6 6 5HC HN41 H 1 6.607 0.003 . . . . . . A 6 5HC HN41 . 34623 1 56 . 1 . 1 6 6 5HC HN42 H 1 8.817 0.007 . . . . . . A 6 5HC HN42 . 34623 1 57 . 1 . 1 7 7 DG H1 H 1 12.688 0.009 . . . . . . A 7 DG H1 . 34623 1 58 . 1 . 1 7 7 DG H1' H 1 5.501 0.003 . . . . . . A 7 DG H1' . 34623 1 59 . 1 . 1 7 7 DG H2' H 1 2.774 0.002 . . . . . . A 7 DG H2' . 34623 1 60 . 1 . 1 7 7 DG H2'' H 1 2.688 0.007 . . . . . . A 7 DG H2'' . 34623 1 61 . 1 . 1 7 7 DG H3' H 1 5.005 0.003 . . . . . . A 7 DG H3' . 34623 1 62 . 1 . 1 7 7 DG H4' H 1 4.338 0.007 . . . . . . A 7 DG H4' . 34623 1 63 . 1 . 1 7 7 DG H8 H 1 7.925 0.005 . . . . . . A 7 DG H8 . 34623 1 64 . 1 . 1 8 8 DA H1' H 1 6.181 0.004 . . . . . . A 8 DA H1' . 34623 1 65 . 1 . 1 8 8 DA H2 H 1 7.804 0.000 . . . . . . A 8 DA H2 . 34623 1 66 . 1 . 1 8 8 DA H2' H 1 2.657 0.004 . . . . . . A 8 DA H2' . 34623 1 67 . 1 . 1 8 8 DA H2'' H 1 2.882 0.004 . . . . . . A 8 DA H2'' . 34623 1 68 . 1 . 1 8 8 DA H3' H 1 5.032 0.004 . . . . . . A 8 DA H3' . 34623 1 69 . 1 . 1 8 8 DA H4' H 1 4.448 0.003 . . . . . . A 8 DA H4' . 34623 1 70 . 1 . 1 8 8 DA H5' H 1 4.207 0.010 . . . . . . A 8 DA H5' . 34623 1 71 . 1 . 1 8 8 DA H5'' H 1 4.137 0.013 . . . . . . A 8 DA H5'' . 34623 1 72 . 1 . 1 8 8 DA H8 H 1 8.181 0.002 . . . . . . A 8 DA H8 . 34623 1 73 . 1 . 1 9 9 DC H1' H 1 5.546 0.009 . . . . . . A 9 DC H1' . 34623 1 74 . 1 . 1 9 9 DC H2' H 1 1.907 0.011 . . . . . . A 9 DC H2' . 34623 1 75 . 1 . 1 9 9 DC H2'' H 1 2.294 0.009 . . . . . . A 9 DC H2'' . 34623 1 76 . 1 . 1 9 9 DC H3' H 1 4.826 0.013 . . . . . . A 9 DC H3' . 34623 1 77 . 1 . 1 9 9 DC H5 H 1 5.214 0.003 . . . . . . A 9 DC H5 . 34623 1 78 . 1 . 1 9 9 DC H6 H 1 7.184 0.002 . . . . . . A 9 DC H6 . 34623 1 79 . 1 . 1 9 9 DC H41 H 1 6.592 0.005 . . . . . . A 9 DC H41 . 34623 1 80 . 1 . 1 9 9 DC H42 H 1 8.176 0.006 . . . . . . A 9 DC H42 . 34623 1 81 . 1 . 1 10 10 DG H1 H 1 12.96 0.001 . . . . . . A 10 DG H1 . 34623 1 82 . 1 . 1 10 10 DG H1' H 1 5.842 0.004 . . . . . . A 10 DG H1' . 34623 1 83 . 1 . 1 10 10 DG H2' H 1 2.604 0.032 . . . . . . A 10 DG H2' . 34623 1 84 . 1 . 1 10 10 DG H2'' H 1 2.686 0.004 . . . . . . A 10 DG H2'' . 34623 1 85 . 1 . 1 10 10 DG H3' H 1 4.953 0.003 . . . . . . A 10 DG H3' . 34623 1 86 . 1 . 1 10 10 DG H4' H 1 4.333 0.003 . . . . . . A 10 DG H4' . 34623 1 87 . 1 . 1 10 10 DG H5' H 1 4.110 0.032 . . . . . . A 10 DG H5' . 34623 1 88 . 1 . 1 10 10 DG H5'' H 1 4.017 0.038 . . . . . . A 10 DG H5'' . 34623 1 89 . 1 . 1 10 10 DG H8 H 1 7.842 0.003 . . . . . . A 10 DG H8 . 34623 1 90 . 1 . 1 11 11 DC H1' H 1 5.743 0.015 . . . . . . A 11 DC H1' . 34623 1 91 . 1 . 1 11 11 DC H2' H 1 1.910 0.013 . . . . . . A 11 DC H2' . 34623 1 92 . 1 . 1 11 11 DC H2'' H 1 2.337 0.006 . . . . . . A 11 DC H2'' . 34623 1 93 . 1 . 1 11 11 DC H3' H 1 4.964 0.056 . . . . . . A 11 DC H3' . 34623 1 94 . 1 . 1 11 11 DC H4' H 1 4.135 0.037 . . . . . . A 11 DC H4' . 34623 1 95 . 1 . 1 11 11 DC H5 H 1 5.420 0.006 . . . . . . A 11 DC H5 . 34623 1 96 . 1 . 1 11 11 DC H6 H 1 7.314 0.004 . . . . . . A 11 DC H6 . 34623 1 97 . 1 . 1 11 11 DC H41 H 1 6.702 0.008 . . . . . . A 11 DC H41 . 34623 1 98 . 1 . 1 11 11 DC H42 H 1 8.493 0.004 . . . . . . A 11 DC H42 . 34623 1 99 . 1 . 1 12 12 DG H1 H 1 13.11 0.000 . . . . . . A 12 DG H1 . 34623 1 100 . 1 . 1 12 12 DG H1' H 1 6.161 0.004 . . . . . . A 12 DG H1' . 34623 1 101 . 1 . 1 12 12 DG H2' H 1 2.567 0.092 . . . . . . A 12 DG H2' . 34623 1 102 . 1 . 1 12 12 DG H2'' H 1 2.320 0.104 . . . . . . A 12 DG H2'' . 34623 1 103 . 1 . 1 12 12 DG H3' H 1 4.674 0.005 . . . . . . A 12 DG H3' . 34623 1 104 . 1 . 1 12 12 DG H4' H 1 4.075 0.005 . . . . . . A 12 DG H4' . 34623 1 105 . 1 . 1 12 12 DG H8 H 1 7.935 0.005 . . . . . . A 12 DG H8 . 34623 1 stop_ save_