data_19661 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Exocyclic S,S N6,N6-(2,3-Dihydroxy-1,4-butadiyl)-2'-Deoxyadenosine Adduct Induced by 1,2,3,4-Diepoxybutane in DNA ; _BMRB_accession_number 19661 _BMRB_flat_file_name bmr19661.str _Entry_type original _Submission_date 2013-12-05 _Accession_date 2013-12-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kowal Ewa A. . 2 Seneviratne Uthpala . . 3 Wickramaratne Susith . . 4 Doherty Kathleen E. . 5 Cao Xiangkun . . 6 Tretyakova Natalia . . 7 Stone Michael P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 homonucl_NOEs 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 198 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-27 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19659 'RHB modified duplex' stop_ _Original_release_date 2014-05-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structures of Exocyclic R,R- and S,S-N(6),N(6)-(2,3-Dihydroxybutan-1,4-diyl)-2'-Deoxyadenosine Adducts Induced by 1,2,3,4-Diepoxybutane' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24741991 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kowal Ewa A. . 2 Seneviratne Uthpala . . 3 Wickramaratne Susith . . 4 Doherty Kathleen E. . 5 Cao Xiangkun . . 6 Tretyakova Natalia . . 7 Stone Michael P. . stop_ _Journal_abbreviation 'Chem. Res. Toxicol.' _Journal_volume 27 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 805 _Page_last 817 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SHB modified duplex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'modified strand' $DNA_(5'-D(*CP*GP*GP*AP*CP*(SDE)P*AP*GP*AP*AP*G)-3') 'complementary strand' $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DNA_(5'-D(*CP*GP*GP*AP*CP*(SDE)P*AP*GP*AP*AP*G)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*CP*GP*GP*AP*CP*(SDE)P*AP*GP*AP*AP*G)-3') _Molecular_mass 3103.081 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence CGGACXAGAAG loop_ _Residue_seq_code _Residue_label 1 DC 2 DG 3 DG 4 DA 5 DC 6 SDE 7 DA 8 DG 9 DA 10 DA 11 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') _Molecular_mass 3291.174 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence CTTCTTGTCCG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 12 DC 2 13 DT 3 14 DT 4 15 DC 5 16 DT 6 17 DT 7 18 DG 8 19 DT 9 20 DC 10 21 DC 11 22 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SDE _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common (S,S)-N6,N6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenosine-5'-monophosphate _BMRB_code SDE _PDB_code SDE _Standard_residue_derivative . _Molecular_mass 419.327 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OB OB O . 0 . ? CG CG C . 0 . ? OG OG O . 0 . ? CD CD C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C3' C3' C . 0 . ? C2' C2' C . 0 . ? O3' O3' O . 0 . ? H1 H1 H . 0 . ? H3 H3 H . 0 . ? H5'2 H5'2 H . 0 . ? H5'1 H5'1 H . 0 . ? H4' H4' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HA2 HA2 H . 0 . ? HA1 HA1 H . 0 . ? HB HB H . 0 . ? HOB HOB H . 0 . ? HG HG H . 0 . ? HOG HOG H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? H2 H2 H . 0 . ? H3' H3' H . 0 . ? H2'2 H2'2 H . 0 . ? H2'1 H2'1 H . 0 . ? H4 H4 H . 0 . ? O3P O3P O . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING OG CG ? ? SING CD CG ? ? SING CD N6 ? ? SING CG CB ? ? SING O2P P ? ? DOUB N7 C8 ? ? SING N7 C5 ? ? SING C8 N9 ? ? SING N6 C6 ? ? SING N6 CA ? ? SING C2' C1' ? ? SING C2' C3' ? ? DOUB C5 C6 ? ? SING C5 C4 ? ? SING CB OB ? ? SING CB CA ? ? SING C6 N1 ? ? SING N9 C4 ? ? SING N9 C1' ? ? DOUB C4 N3 ? ? DOUB N1 C2 ? ? SING C1' O4' ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING P O5' ? ? SING P O1P ? ? SING N3 C2 ? ? SING O5' C5' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING O1P H1 ? ? SING O2P H3 ? ? SING C5' H5'2 ? ? SING C5' H5'1 ? ? SING C4' H4' ? ? SING C1' H1' ? ? SING C8 H8 ? ? SING CA HA2 ? ? SING CA HA1 ? ? SING CB HB ? ? SING OB HOB ? ? SING CG HG ? ? SING OG HOG ? ? SING CD HD1 ? ? SING CD HD2 ? ? SING C2 H2 ? ? SING C3' H3' ? ? SING C2' H2'2 ? ? SING C2' H2'1 ? ? SING O3' H4 ? ? SING P O3P ? ? SING P H5 ? ? SING O3P H6 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DNA_(5'-D(*CP*GP*GP*AP*CP*(SDE)P*AP*GP*AP*AP*G)-3') . . . . . . $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $DNA_(5'-D(*CP*GP*GP*AP*CP*(SDE)P*AP*GP*AP*AP*G)-3') 'chemical synthesis' . . . . . $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_(5'-D(*CP*GP*GP*AP*CP*(SDE)P*AP*GP*AP*AP*G)-3') 0.4 mM 'natural abundance' $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') 0.4 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 50 uM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_(5'-D(*CP*GP*GP*AP*CP*(SDE)P*AP*GP*AP*AP*G)-3') 0.4 mM 'natural abundance' $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') 0.4 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 50 uM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CORMA _Saveframe_category software _Name CORMA _Version . loop_ _Vendor _Address _Electronic_address 'Brandan A. Borgias, Paul D. Thomas, He Liu, Anil Kumar' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_MARDIGRAS _Saveframe_category software _Name MARDIGRAS _Version . loop_ _Vendor _Address _Electronic_address 'Brandan A. Borgias, Paul D. Thomas, He Liu, Anil Kumar, Marco Tonelli' . . stop_ loop_ _Task 'conversion of intensities to distance restraints' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CURVES _Saveframe_category software _Name CURVES _Version 'plus web server' loop_ _Vendor _Address _Electronic_address 'Christophe Blanchet, Marco Pasi, Krystyna Zakrzewska, Richard Lavery' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details cryo-probe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details cryo-probe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7 . pH pressure 1 . atm temperature 288 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7 . pH pressure 1 . atm temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Chemical Shifts were referenced to water peak position' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.868 internal direct . . . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'modified strand' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 DC H1' H 5.778 . . 2 1 1 DC H2' H 1.867 . . 3 1 1 DC H2'' H 2.364 . . 4 1 1 DC H3' H 4.709 . . 5 1 1 DC H4' H 4.081 . . 6 1 1 DC H5 H 5.926 . . 7 1 1 DC H5' H 3.714 . . 8 1 1 DC H6 H 7.616 . . 9 2 2 DG H1' H 5.459 . . 10 2 2 DG H2' H 2.705 . . 11 2 2 DG H2'' H 2.744 . . 12 2 2 DG H3' H 4.995 . . 13 2 2 DG H4' H 4.309 . . 14 2 2 DG H5' H 3.972 . . 15 2 2 DG H5'' H 4.086 . . 16 2 2 DG H8 H 7.926 . . 17 3 3 DG H1' H 5.685 . . 18 3 3 DG H2' H 2.688 . . 19 3 3 DG H2'' H 2.796 . . 20 3 3 DG H3' H 5.064 . . 21 3 3 DG H4' H 4.429 . . 22 3 3 DG H5' H 4.143 . . 23 3 3 DG H5'' H 4.215 . . 24 3 3 DG H8 H 7.830 . . 25 4 4 DA H1' H 6.190 . . 26 4 4 DA H2 H 7.844 . . 27 4 4 DA H2' H 2.634 . . 28 4 4 DA H2'' H 2.894 . . 29 4 4 DA H3' H 5.049 . . 30 4 4 DA H4' H 4.480 . . 31 4 4 DA H5' H 4.254 . . 32 4 4 DA H5'' H 4.147 . . 33 4 4 DA H8 H 8.141 . . 34 5 5 DC H1' H 5.638 . . 35 5 5 DC H2' H 1.847 . . 36 5 5 DC H2'' H 2.403 . . 37 5 5 DC H3' H 4.798 . . 38 5 5 DC H4' H 4.209 . . 39 5 5 DC H5 H 5.141 . . 40 5 5 DC H5' H 4.165 . . 41 5 5 DC H5'' H 4.261 . . 42 5 5 DC H6 H 7.137 . . 43 6 6 SDE H1' H 5.845 . . 44 6 6 SDE H2 H 7.301 . . 45 6 6 SDE H2' H 2.377 . . 46 6 6 SDE H2'' H 2.617 . . 47 6 6 SDE H3' H 4.998 . . 48 6 6 SDE H4' H 4.138 . . 49 6 6 SDE H5' H 4.215 . . 50 6 6 SDE H8 H 8.047 . . 51 6 6 SDE HA1 H 4.139 . . 52 6 6 SDE HA2 H 3.663 . . 53 6 6 SDE HB H 4.358 . . 54 6 6 SDE HD1 H 3.698 . . 55 6 6 SDE HD2 H 3.619 . . 56 6 6 SDE HG H 4.254 . . 57 7 7 DA H1' H 5.877 . . 58 7 7 DA H2 H 7.526 . . 59 7 7 DA H2' H 2.546 . . 60 7 7 DA H2'' H 2.730 . . 61 7 7 DA H3' H 5.007 . . 62 7 7 DA H4' H 4.385 . . 63 7 7 DA H5' H 4.188 . . 64 7 7 DA H8 H 8.007 . . 65 8 8 DG H1' H 5.410 . . 66 8 8 DG H2' H 2.525 . . 67 8 8 DG H2'' H 2.648 . . 68 8 8 DG H3' H 4.982 . . 69 8 8 DG H4' H 4.345 . . 70 8 8 DG H5' H 4.154 . . 71 8 8 DG H8 H 7.653 . . 72 9 9 DA H1' H 5.953 . . 73 9 9 DA H2 H 7.374 . . 74 9 9 DA H2' H 2.616 . . 75 9 9 DA H2'' H 2.878 . . 76 9 9 DA H3' H 5.053 . . 77 9 9 DA H4' H 4.441 . . 78 9 9 DA H5' H 4.222 . . 79 9 9 DA H5'' H 4.160 . . 80 9 9 DA H8 H 8.089 . . 81 10 10 DA H1' H 6.051 . . 82 10 10 DA H2 H 7.711 . . 83 10 10 DA H2' H 2.594 . . 84 10 10 DA H2'' H 2.872 . . 85 10 10 DA H3' H 5.046 . . 86 10 10 DA H4' H 4.455 . . 87 10 10 DA H5' H 4.233 . . 88 10 10 DA H5'' H 4.157 . . 89 10 10 DA H8 H 8.058 . . 90 11 11 DG H1' H 6.027 . . 91 11 11 DG H2' H 2.276 . . 92 11 11 DG H2'' H 2.378 . . 93 11 11 DG H3' H 4.627 . . 94 11 11 DG H4' H 4.218 . . 95 11 11 DG H5' H 4.296 . . 96 11 11 DG H5'' H 4.149 . . 97 11 11 DG H8 H 7.615 . . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'complementary strand' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 12 1 DC H1' H 5.933 . . 2 12 1 DC H2' H 2.653 . . 3 12 1 DC H2'' H 2.345 . . 4 12 1 DC H3' H 4.702 . . 5 12 1 DC H4' H 4.154 . . 6 12 1 DC H5 H 5.998 . . 7 12 1 DC H5' H 3.839 . . 8 12 1 DC H5'' H 3.904 . . 9 12 1 DC H6 H 7.949 . . 10 13 2 DT H1' H 6.244 . . 11 13 2 DT H2' H 2.698 . . 12 13 2 DT H2'' H 2.312 . . 13 13 2 DT H3' H 4.956 . . 14 13 2 DT H4' H 4.315 . . 15 13 2 DT H5' H 4.144 . . 16 13 2 DT H5'' H 4.216 . . 17 13 2 DT H6 H 7.709 . . 18 13 2 DT H71 H 1.718 . . 19 13 2 DT H72 H 1.718 . . 20 13 2 DT H73 H 1.718 . . 21 14 3 DT H1' H 6.186 . . 22 14 3 DT H2' H 2.645 . . 23 14 3 DT H2'' H 2.332 . . 24 14 3 DT H3' H 4.970 . . 25 14 3 DT H4' H 4.299 . . 26 14 3 DT H5' H 4.208 . . 27 14 3 DT H6 H 7.541 . . 28 14 3 DT H71 H 1.698 . . 29 14 3 DT H72 H 1.698 . . 30 14 3 DT H73 H 1.698 . . 31 15 4 DC H1' H 6.025 . . 32 15 4 DC H2' H 2.574 . . 33 15 4 DC H2'' H 2.156 . . 34 15 4 DC H3' H 4.840 . . 35 15 4 DC H4' H 4.198 . . 36 15 4 DC H5 H 5.661 . . 37 15 4 DC H5' H 4.257 . . 38 15 4 DC H5'' H 4.311 . . 39 15 4 DC H6 H 7.669 . . 40 16 5 DT H1' H 6.132 . . 41 16 5 DT H2' H 2.627 . . 42 16 5 DT H2'' H 2.264 . . 43 16 5 DT H3' H 4.915 . . 44 16 5 DT H4' H 4.288 . . 45 16 5 DT H5' H 4.113 . . 46 16 5 DT H6 H 7.589 . . 47 16 5 DT H71 H 1.692 . . 48 16 5 DT H72 H 1.692 . . 49 16 5 DT H73 H 1.692 . . 50 17 6 DT H1' H 6.029 . . 51 17 6 DT H2' H 2.393 . . 52 17 6 DT H2'' H 2.084 . . 53 17 6 DT H3' H 4.971 . . 54 17 6 DT H4' H 4.259 . . 55 17 6 DT H5' H 4.102 . . 56 17 6 DT H6 H 7.374 . . 57 17 6 DT H71 H 1.821 . . 58 17 6 DT H72 H 1.821 . . 59 17 6 DT H73 H 1.821 . . 60 18 7 DG H1' H 6.000 . . 61 18 7 DG H2' H 2.795 . . 62 18 7 DG H2'' H 2.675 . . 63 18 7 DG H3' H 4.928 . . 64 18 7 DG H4' H 4.405 . . 65 18 7 DG H5' H 4.136 . . 66 18 7 DG H5'' H 4.238 . . 67 18 7 DG H8 H 7.786 . . 68 19 8 DT H1' H 6.121 . . 69 19 8 DT H2' H 2.573 . . 70 19 8 DT H2'' H 2.218 . . 71 19 8 DT H3' H 4.916 . . 72 19 8 DT H4' H 4.293 . . 73 19 8 DT H5' H 4.187 . . 74 19 8 DT H6 H 7.355 . . 75 19 8 DT H71 H 1.344 . . 76 19 8 DT H72 H 1.344 . . 77 19 8 DT H73 H 1.344 . . 78 20 9 DC H1' H 5.958 . . 79 20 9 DC H2' H 2.448 . . 80 20 9 DC H2'' H 2.154 . . 81 20 9 DC H3' H 4.856 . . 82 20 9 DC H4' H 4.126 . . 83 20 9 DC H5 H 5.673 . . 84 20 9 DC H5' H 4.180 . . 85 20 9 DC H6 H 7.590 . . 86 21 10 DC H1' H 5.649 . . 87 21 10 DC H2' H 2.368 . . 88 21 10 DC H2'' H 2.027 . . 89 21 10 DC H3' H 4.854 . . 90 21 10 DC H4' H 4.088 . . 91 21 10 DC H5 H 5.741 . . 92 21 10 DC H5' H 4.127 . . 93 21 10 DC H6 H 7.527 . . 94 22 11 DG H1' H 6.215 . . 95 22 11 DG H2' H 2.679 . . 96 22 11 DG H2'' H 2.407 . . 97 22 11 DG H3' H 4.723 . . 98 22 11 DG H4' H 4.100 . . 99 22 11 DG H5' H 4.218 . . 100 22 11 DG H5'' H 4.163 . . 101 22 11 DG H8 H 8.006 . . stop_ save_