data_17885 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17885 _Entry.Title ; Solution NMR structure of a DNA dodecamer containing the 7-aminomethyl-7-deaza-2'-deoxyguanosine adduct ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-26 _Entry.Accession_date 2011-08-26 _Entry.Last_release_date 2011-09-12 _Entry.Original_release_date 2011-09-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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_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 Marta Szulik . W. . . 17885 2 Manjori Ganguly . . . . 17885 3 Ruo-Wen Wang . . . . 17885 4 Barry Gold . . . . 17885 5 Michael Stone . P. . . 17885 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' . 17885 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 17885 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17885 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 73 17885 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 . . 2014-05-14 2011-08-26 update BMRB 'update entry citation' 17885 1 . . 2012-08-27 2011-08-26 original author 'original release' 17885 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LIA 'BMRB Entry Tracking System' 17885 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17885 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24131376 _Citation.Full_citation . _Citation.Title ; Site-specific stabilization of DNA by a tethered major groove amine, 7-aminomethyl-7-deaza-2'-deoxyguanosine. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 52 _Citation.Journal_issue 43 _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 7659 _Citation.Page_last 7668 _Citation.Year 2013 _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 Marta Szulik . W. . . 17885 1 2 Markus Voehler . W. . . 17885 1 3 Manjori Ganguly . . . . 17885 1 4 Barry Gold . . . . 17885 1 5 Michael Stone . P. . . 17885 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17885 _Assembly.ID 1 _Assembly.Name DNA_dodecamer _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 (5'-D(P*AP*GP*AP*CP*GP*CP*TP*CP*TP*C)-3')" 1 $DNA_dodecamer A . yes native no no . . . 17885 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_dodecamer _Entity.Sf_category entity _Entity.Sf_framecode DNA_dodecamer _Entity.Entry_ID 17885 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_dodecamer _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAGAXCGCTCTC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details selfcomplementary _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3005.005 _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 . 17885 1 2 . DA . 17885 1 3 . DG . 17885 1 4 . DA . 17885 1 5 . 2LA . 17885 1 6 . DC . 17885 1 7 . DG . 17885 1 8 . DC . 17885 1 9 . DT . 17885 1 10 . DC . 17885 1 11 . DT . 17885 1 12 . DC . 17885 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 17885 1 . DA 2 2 17885 1 . DG 3 3 17885 1 . DA 4 4 17885 1 . 2LA 5 5 17885 1 . DC 6 6 17885 1 . DG 7 7 17885 1 . DC 8 8 17885 1 . DT 9 9 17885 1 . DC 10 10 17885 1 . DT 11 11 17885 1 . DC 12 12 17885 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 17885 _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 $DNA_dodecamer . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 17885 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 17885 _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 $DNA_dodecamer . 'chemical synthesis' . . . . . . . . . . . . . . . . 17885 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2LA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2LA _Chem_comp.Entry_ID 17885 _Chem_comp.ID 2LA _Chem_comp.Provenance PDB _Chem_comp.Name 2-amino-5-(aminomethyl)-7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 2LA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2011-09-07 _Chem_comp.Modified_date 2011-09-09 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 2LA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H18 N5 O7 P' _Chem_comp.Formula_weight 375.274 _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 2LIA _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Sep 14 15:34:03 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C12H18N5O7P/c13-2-5-3-17(10-9(5)11(19)16-12(14)15-10)8-1-6(18)7(24-8)4-23-25(20,21)22/h3,6-8,18H,1-2,4,13H2,(H2,20,21,22)(H3,14,15,16,19)/t6-,7+,8+/m0/s1 ; InChI InChI 1.03 17885 2LA NCc1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13 SMILES_CANONICAL CACTVS 3.370 17885 2LA NCc1cn([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13 SMILES CACTVS 3.370 17885 2LA O=P(O)(O)OCC3OC(n2c1N=C(N)NC(=O)c1c(c2)CN)CC3O SMILES ACDLabs 12.01 17885 2LA XWOYGAPHZUWPLY-XLPZGREQSA-N InChIKey InChI 1.03 17885 2LA c1c(c2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N)CN SMILES 'OpenEye OEToolkits' 1.7.2 17885 2LA c1c(c2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 17885 2LA 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-amino-5-(aminomethyl)-7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one 'SYSTEMATIC NAME' ACDLabs 12.01 17885 2LA ; [(2R,3S,5R)-5-[5-(aminomethyl)-2-azanyl-4-oxidanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 17885 2LA 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 . . N 0 . . . . no no . . . . 5.425 . 0.049 . 28.927 . 5.225 -0.745 -0.479 1 . 17885 2LA N1 . N1 . . N . . N 0 . . . . no no . . . . -2.123 . 1.080 . 23.061 . -5.421 0.288 -0.570 2 . 17885 2LA C2 . C2 . . C . . N 0 . . . . no no . . . . -2.423 . 0.102 . 23.928 . -4.700 1.377 -0.960 3 . 17885 2LA N2 . N2 . . N . . N 0 . . . . no no . . . . -3.578 . -0.490 . 23.775 . -5.357 2.439 -1.530 4 . 17885 2LA N3 . N3 . . N . . N 0 . . . . no no . . . . -1.624 . -0.374 . 24.857 . -3.397 1.443 -0.808 5 . 17885 2LA C4 . C4 . . C . . N 0 . . . . yes no . . . . -0.415 . 0.211 . 24.818 . -2.710 0.432 -0.257 6 . 17885 2LA C5 . C5 . . C . . N 0 . . . . yes no . . . . 0.011 . 1.180 . 23.950 . -3.399 -0.714 0.163 7 . 17885 2LA C6 . C6 . . C . . N 0 . . . . no no . . . . -0.912 . 1.685 . 22.986 . -4.800 -0.773 -0.006 8 . 17885 2LA O6 . O6 . . O . . N 0 . . . . no no . . . . -0.749 . 2.570 . 22.155 . -5.432 -1.753 0.348 9 . 17885 2LA C7 . C7 . . C . . N 0 . . . . yes no . . . . 1.369 . 1.552 . 24.139 . -2.392 -1.621 0.711 10 . 17885 2LA C8 . C8 . . C . . N 0 . . . . yes no . . . . 1.698 . 0.688 . 25.169 . -1.208 -0.999 0.596 11 . 17885 2LA N9 . N9 . . N . . N 0 . . . . yes no . . . . 0.666 . -0.099 . 25.607 . -1.388 0.232 0.017 12 . 17885 2LA C1' . C1' . . C . . R 0 . . . . no no . . . . 0.691 . -1.113 . 26.675 . -0.318 1.191 -0.267 13 . 17885 2LA C10 . C10 . . C . . N 0 . . . . no no . . . . 2.402 . 2.448 . 23.477 . -2.636 -2.990 1.294 14 . 17885 2LA N11 . N11 . . N . . N 0 . . . . no no . . . . 1.816 . 3.576 . 22.704 . -2.780 -3.966 0.206 15 . 17885 2LA OP1 . OP1 . . O . . N 0 . . . . no no . . . . 5.968 . -0.708 . 30.076 . 5.000 -1.926 0.386 16 . 17885 2LA C2' . C2' . . C . . N 0 . . . . no no . . . . 1.531 . -2.314 . 26.265 . -0.201 2.204 0.889 17 . 17885 2LA OP2 . OP2 . . O . . N 0 . . . . no no . . . . 6.327 . 0.338 . 27.782 . 5.641 -1.233 -1.955 18 . 17885 2LA C3' . C3' . . C . . S 0 . . . . no no . . . . 2.119 . -2.823 . 27.586 . 1.257 2.046 1.386 19 . 17885 2LA O3' . O3' . . O . . N 0 . . . . no no . . . . 1.432 . -3.969 . 28.094 . 1.834 3.319 1.683 20 . 17885 2LA C4' . C4' . . C . . R 0 . . . . no no . . . . 1.869 . -1.651 . 28.555 . 1.949 1.397 0.160 21 . 17885 2LA O4' . O4' . . O . . N 0 . . . . no no . . . . 1.265 . -0.578 . 27.856 . 0.941 0.505 -0.362 22 . 17885 2LA C5' . C5' . . C . . N 0 . . . . no no . . . . 3.115 . -1.154 . 29.259 . 3.190 0.614 0.594 23 . 17885 2LA O5' . O5' . . O . . N 0 . . . . no no . . . . 4.105 . -0.690 . 28.374 . 3.872 0.124 -0.562 24 . 17885 2LA H1N1 . H1N1 . . H . . N 0 . . . . no no . . . . -2.838 . 1.382 . 22.430 . -6.383 0.275 -0.694 25 . 17885 2LA H8 . H8 . . H . . N 0 . . . . no no . . . . 2.690 . 0.638 . 25.594 . -0.258 -1.405 0.911 26 . 17885 2LA H10 . H10 . . H . . N 0 . . . . no no . . . . 3.040 . 2.872 . 24.266 . -1.794 -3.271 1.926 27 . 17885 2LA H10A . H10A . . H . . N 0 . . . . no no . . . . 2.993 . 1.831 . 22.784 . -3.549 -2.973 1.890 28 . 17885 2LA H1' . H1' . . H . . N 0 . . . . no no . . . . -0.350 . -1.419 . 26.854 . -0.528 1.716 -1.199 29 . 17885 2LA HN11 . HN11 . . H . . N 0 . . . . no no . . . . 2.551 . 4.120 . 22.299 . -1.973 -3.954 -0.400 30 . 17885 2LA HN1A . HN1A . . H . . N 0 . . . . no no . . . . 1.230 . 3.214 . 21.979 . -2.944 -4.892 0.571 31 . 17885 2LA H12' . H12' . . H . . N 0 . . . . no no . . . . 0.916 . -3.085 . 25.777 . -0.373 3.217 0.527 32 . 17885 2LA H22' . H22' . . H . . N 0 . . . . no no . . . . 2.324 . -2.026 . 25.559 . -0.904 1.957 1.685 33 . 17885 2LA HN2 . HN2 . . H . . N 0 . . . . no no . . . . -3.821 . -1.270 . 24.352 . -6.319 2.407 -1.649 34 . 17885 2LA HN2A . HN2A . . H . . N 0 . . . . no no . . . . -4.219 . -0.163 . 23.081 . -4.859 3.222 -1.813 35 . 17885 2LA H3' . H3' . . H . . N 0 . . . . no no . . . . 3.170 . -3.121 . 27.461 . 1.303 1.388 2.253 36 . 17885 2LA H4' . H4' . . H . . N 0 . . . . no no . . . . 1.203 . -2.039 . 29.340 . 2.211 2.155 -0.578 37 . 17885 2LA H15' . H15' . . H . . N 0 . . . . no no . . . . 2.828 . -0.323 . 29.921 . 3.854 1.269 1.159 38 . 17885 2LA H25' . H25' . . H . . N 0 . . . . no no . . . . 3.537 . -1.987 . 29.841 . 2.888 -0.226 1.221 39 . 17885 2LA OP3 . OP3 . . O . . N 0 . . . . no yes . . . . 5.264 . 1.608 . 29.636 . 6.406 0.156 0.141 40 . 17885 2LA HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 7.187 . -0.027 . 27.956 . 6.449 -1.764 -1.981 41 . 17885 2LA HO3' . HO3' . . H . . N 0 . . . . no yes . . . . 1.834 . -4.244 . 28.910 . 1.378 3.803 2.385 42 . 17885 2LA HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 5.553 . 1.576 . 30.540 . 6.608 0.949 -0.375 43 . 17885 2LA 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 . DOUB P OP1 no N 1 . 17885 2LA 2 . SING P OP2 no N 2 . 17885 2LA 3 . SING P O5' no N 3 . 17885 2LA 4 . SING N1 C2 no N 4 . 17885 2LA 5 . SING N1 C6 no N 5 . 17885 2LA 6 . SING N1 H1N1 no N 6 . 17885 2LA 7 . SING C2 N2 no N 7 . 17885 2LA 8 . DOUB C2 N3 no N 8 . 17885 2LA 9 . SING N2 HN2 no N 9 . 17885 2LA 10 . SING N2 HN2A no N 10 . 17885 2LA 11 . SING N3 C4 no N 11 . 17885 2LA 12 . DOUB C4 C5 yes N 12 . 17885 2LA 13 . SING C4 N9 yes N 13 . 17885 2LA 14 . SING C5 C6 no N 14 . 17885 2LA 15 . SING C5 C7 yes N 15 . 17885 2LA 16 . DOUB C6 O6 no N 16 . 17885 2LA 17 . DOUB C7 C8 yes N 17 . 17885 2LA 18 . SING C7 C10 no N 18 . 17885 2LA 19 . SING C8 N9 yes N 19 . 17885 2LA 20 . SING C8 H8 no N 20 . 17885 2LA 21 . SING N9 C1' no N 21 . 17885 2LA 22 . SING C1' C2' no N 22 . 17885 2LA 23 . SING C1' O4' no N 23 . 17885 2LA 24 . SING C1' H1' no N 24 . 17885 2LA 25 . SING C10 N11 no N 25 . 17885 2LA 26 . SING C10 H10 no N 26 . 17885 2LA 27 . SING C10 H10A no N 27 . 17885 2LA 28 . SING N11 HN11 no N 28 . 17885 2LA 29 . SING N11 HN1A no N 29 . 17885 2LA 30 . SING C2' C3' no N 30 . 17885 2LA 31 . SING C2' H12' no N 31 . 17885 2LA 32 . SING C2' H22' no N 32 . 17885 2LA 33 . SING C3' O3' no N 33 . 17885 2LA 34 . SING C3' C4' no N 34 . 17885 2LA 35 . SING C3' H3' no N 35 . 17885 2LA 36 . SING C4' O4' no N 36 . 17885 2LA 37 . SING C4' C5' no N 37 . 17885 2LA 38 . SING C4' H4' no N 38 . 17885 2LA 39 . SING C5' O5' no N 39 . 17885 2LA 40 . SING C5' H15' no N 40 . 17885 2LA 41 . SING C5' H25' no N 41 . 17885 2LA 42 . SING P OP3 no N 42 . 17885 2LA 43 . SING OP2 HOP2 no N 43 . 17885 2LA 44 . SING O3' HO3' no N 44 . 17885 2LA 45 . SING OP3 HOP3 no N 45 . 17885 2LA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_7amG_sample _Sample.Sf_category sample _Sample.Sf_framecode 7amG_sample _Sample.Entry_ID 17885 _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 dodecamer' [U-2H] . . 1 $DNA_dodecamer . . 0.25 . . mM . . . . 17885 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17885 1 3 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 17885 1 4 'sodium azide' 'natural abundance' . . . . . . 0.011 . . M . . . . 17885 1 5 'sodium EDTA' 'natural abundance' . . . . . . 0.05 . . mM . . . . 17885 1 stop_ save_ ####################### # Sample conditions # ####################### save_7amG_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 7amG_sample_conditions _Sample_condition_list.Entry_ID 17885 _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' 0.21 . M 17885 1 pH 7 . pH 17885 1 pressure 1 . atm 17885 1 temperature 273 . K 17885 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17885 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.0.b.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17885 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17885 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17885 _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 . . 17885 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17885 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17885 _Software.ID 3 _Software.Type . _Software.Name AMBER _Software.Version 10 _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 Kollm' . . 17885 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17885 3 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 17885 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17885 _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 Bruker Avance . 800 . . . 17885 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 17885 _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-1H NOESY' no . . . . . . . . . . 1 $7amG_sample isotropic . . 1 $7amG_sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17885 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $7amG_sample isotropic . . 1 $7amG_sample_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17885 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 17885 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 17885 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 17885 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $7amG_sample_conditions _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 . _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' . . . 17885 1 2 '2D 1H-1H COSY' . . . 17885 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.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 DG H1' H 1 5.495 . . . . . . . A 1 DG H1' . 17885 1 2 . 1 1 1 1 DG H2' H 1 2.389 . . . . . . . A 1 DG H2' . 17885 1 3 . 1 1 1 1 DG H2'' H 1 2.588 . . 2 . . . . A 1 DG H2'' . 17885 1 4 . 1 1 1 1 DG H3' H 1 4.765 . . . . . . . A 1 DG H3' . 17885 1 5 . 1 1 1 1 DG H8 H 1 7.802 . . 1 . . . . A 1 DG H8 . 17885 1 6 . 1 1 2 2 DA H1' H 1 5.894 . . . . . . . A 2 DA H1' . 17885 1 7 . 1 1 2 2 DA H2 H 1 7.707 . . 1 . . . . A 2 DA H2 . 17885 1 8 . 1 1 2 2 DA H2' H 1 2.699 . . . . . . . A 2 DA H2' . 17885 1 9 . 1 1 2 2 DA H2'' H 1 2.833 . . 2 . . . . A 2 DA H2'' . 17885 1 10 . 1 1 2 2 DA H3' H 1 4.981 . . . . . . . A 2 DA H3' . 17885 1 11 . 1 1 2 2 DA H8 H 1 8.127 . . 1 . . . . A 2 DA H8 . 17885 1 12 . 1 1 3 3 DG H1' H 1 5.450 . . . . . . . A 3 DG H1' . 17885 1 13 . 1 1 3 3 DG H2' H 1 2.521 . . . . . . . A 3 DG H2' . 17885 1 14 . 1 1 3 3 DG H2'' H 1 2.640 . . 2 . . . . A 3 DG H2'' . 17885 1 15 . 1 1 3 3 DG H3' H 1 4.943 . . . . . . . A 3 DG H3' . 17885 1 16 . 1 1 3 3 DG H8 H 1 7.641 . . 1 . . . . A 3 DG H8 . 17885 1 17 . 1 1 4 4 DA H1' H 1 6.143 . . . . . . . A 4 DA H1' . 17885 1 18 . 1 1 4 4 DA H2 H 1 7.726 . . 1 . . . . A 4 DA H2 . 17885 1 19 . 1 1 4 4 DA H2' H 1 2.726 . . . . . . . A 4 DA H2' . 17885 1 20 . 1 1 4 4 DA H2'' H 1 2.669 . . 2 . . . . A 4 DA H2'' . 17885 1 21 . 1 1 4 4 DA H3' H 1 4.964 . . . . . . . A 4 DA H3' . 17885 1 22 . 1 1 4 4 DA H5' H 1 4.400 . . . . . . . A 4 DA H5' . 17885 1 23 . 1 1 4 4 DA H8 H 1 8.019 . . 1 . . . . A 4 DA H8 . 17885 1 24 . 1 1 5 5 2LA H1' H 1 5.492 . . . . . . . A 5 2LA H1' . 17885 1 25 . 1 1 5 5 2LA H10 H 1 3.638 . . . . . . . A 5 2LA H10 . 17885 1 26 . 1 1 5 5 2LA H10A H 1 3.467 . . . . . . . A 5 2LA H10A . 17885 1 27 . 1 1 5 5 2LA H2' H 1 2.229 . . . . . . . A 5 2LA H2' . 17885 1 28 . 1 1 5 5 2LA H2'' H 1 2.214 . . . . . . . A 5 2LA H2'' . 17885 1 29 . 1 1 5 5 2LA H3' H 1 4.822 . . . . . . . A 5 2LA H3' . 17885 1 30 . 1 1 5 5 2LA H8 H 1 6.507 . . . . . . . A 5 2LA H8 . 17885 1 31 . 1 1 6 6 DC H1' H 1 5.781 . . . . . . . A 6 DC H1' . 17885 1 32 . 1 1 6 6 DC H2' H 1 1.856 . . . . . . . A 6 DC H2' . 17885 1 33 . 1 1 6 6 DC H2'' H 1 2.363 . . 2 . . . . A 6 DC H2'' . 17885 1 34 . 1 1 6 6 DC H3' H 1 4.771 . . . . . . . A 6 DC H3' . 17885 1 35 . 1 1 6 6 DC H5 H 1 5.149 . . 1 . . . . A 6 DC H5 . 17885 1 36 . 1 1 6 6 DC H6 H 1 7.255 . . 1 . . . . A 6 DC H6 . 17885 1 37 . 1 1 7 7 DG H1' H 1 5.863 . . . . . . . A 7 DG H1' . 17885 1 38 . 1 1 7 7 DG H2' H 1 2.595 . . . . . . . A 7 DG H2' . 17885 1 39 . 1 1 7 7 DG H2'' H 1 2.671 . . 2 . . . . A 7 DG H2'' . 17885 1 40 . 1 1 7 7 DG H3' H 1 4.914 . . . . . . . A 7 DG H3' . 17885 1 41 . 1 1 7 7 DG H8 H 1 7.797 . . 1 . . . . A 7 DG H8 . 17885 1 42 . 1 1 8 8 DC H1' H 1 5.839 . . . . . . . A 8 DC H1' . 17885 1 43 . 1 1 8 8 DC H2' H 1 1.995 . . . . . . . A 8 DC H2' . 17885 1 44 . 1 1 8 8 DC H2'' H 1 2.464 . . 2 . . . . A 8 DC H2'' . 17885 1 45 . 1 1 8 8 DC H3' H 1 4.649 . . . . . . . A 8 DC H3' . 17885 1 46 . 1 1 8 8 DC H5 H 1 5.341 . . 1 . . . . A 8 DC H5 . 17885 1 47 . 1 1 8 8 DC H6 H 1 7.347 . . 1 . . . . A 8 DC H6 . 17885 1 48 . 1 1 9 9 DT H1' H 1 6.059 . . . . . . . A 9 DT H1' . 17885 1 49 . 1 1 9 9 DT H2' H 1 2.125 . . . . . . . A 9 DT H2' . 17885 1 50 . 1 1 9 9 DT H2'' H 1 2.246 . . 2 . . . . A 9 DT H2'' . 17885 1 51 . 1 1 9 9 DT H3' H 1 4.851 . . . . . . . A 9 DT H3' . 17885 1 52 . 1 1 9 9 DT H6 H 1 7.445 . . 1 . . . . A 9 DT H6 . 17885 1 53 . 1 1 9 9 DT H71 H 1 1.514 . . 1 . . . . A 9 DT H7 . 17885 1 54 . 1 1 9 9 DT H72 H 1 1.514 . . 1 . . . . A 9 DT H7 . 17885 1 55 . 1 1 9 9 DT H73 H 1 1.514 . . 1 . . . . A 9 DT H7 . 17885 1 56 . 1 1 10 10 DC H1' H 1 5.970 . . . . . . . A 10 DC H1' . 17885 1 57 . 1 1 10 10 DC H2' H 1 2.499 . . . . . . . A 10 DC H2' . 17885 1 58 . 1 1 10 10 DC H2'' H 1 2.491 . . 2 . . . . A 10 DC H2'' . 17885 1 59 . 1 1 10 10 DC H3' H 1 4.743 . . . . . . . A 10 DC H3' . 17885 1 60 . 1 1 10 10 DC H5 H 1 5.641 . . 1 . . . . A 10 DC H5 . 17885 1 61 . 1 1 10 10 DC H6 H 1 7.587 . . 1 . . . . A 10 DC H6 . 17885 1 62 . 1 1 11 11 DT H1' H 1 6.073 . . . . . . . A 11 DT H1' . 17885 1 63 . 1 1 11 11 DT H2' H 1 2.152 . . . . . . . A 11 DT H2' . 17885 1 64 . 1 1 11 11 DT H2'' H 1 2.243 . . 2 . . . . A 11 DT H2'' . 17885 1 65 . 1 1 11 11 DT H3' H 1 4.841 . . . . . . . A 11 DT H3' . 17885 1 66 . 1 1 11 11 DT H6 H 1 7.453 . . 1 . . . . A 11 DT H6 . 17885 1 67 . 1 1 11 11 DT H71 H 1 1.703 . . 1 . . . . A 11 DT H7 . 17885 1 68 . 1 1 11 11 DT H72 H 1 1.703 . . 1 . . . . A 11 DT H7 . 17885 1 69 . 1 1 11 11 DT H73 H 1 1.703 . . 1 . . . . A 11 DT H7 . 17885 1 70 . 1 1 12 12 DC H1' H 1 6.245 . . . . . . . A 12 DC H1' . 17885 1 71 . 1 1 12 12 DC H3' H 1 4.534 . . . . . . . A 12 DC H3' . 17885 1 72 . 1 1 12 12 DC H5 H 1 5.838 . . 1 . . . . A 12 DC H5 . 17885 1 73 . 1 1 12 12 DC H6 H 1 7.646 . . 1 . . . . A 12 DC H6 . 17885 1 stop_ save_