data_17859 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a DNA duplex Containing an Unnatural, Hydrophobic Base Pair ; _BMRB_accession_number 17859 _BMRB_flat_file_name bmr17859.str _Entry_type original _Submission_date 2011-08-12 _Accession_date 2011-08-12 _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 Malyshev Denis A. . 2 Pfaff Danielle A. . 3 Ippoliti Shannon L. . 4 Hwang Gil T. . 5 Dwyer Tammy J. . 6 Romesberg Floyd E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 155 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-13 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure, Mechanism of Replication, and Optimization of an Unnatural Base Pair' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20859962 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Malyshev Denis A. . 2 Pfaff Danielle A. . 3 Ippoliti Shannon L. . 4 Hwang Gil T. . 5 Dwyer Tammy J. . 6 Romesberg Floyd E. . stop_ _Journal_abbreviation 'Chem. Eur. J.' _Journal_volume 16 _Journal_issue 42 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12650 _Page_last 12659 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DNA duplex Containing an Unnatural, Hydrophobic Base Pair' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label (DC)(DG)(DT)(DT)(DT)(DC)(LHO)(DT)(DT)(DC)(DT)(DC) $DNA1 (DG)(DA)(DG)(DA)(DA)(MM7)(DG)(DA)(DA)(DA)(DC)(DG) $DNA2 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_DNA1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count . _Mol_residue_sequence CGTTTCXTTCTC loop_ _Residue_seq_code _Residue_label 1 DC 2 DG 3 DT 4 DT 5 DT 6 DC 7 LHO 8 DT 9 DT 10 DC 11 DT 12 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count . _Mol_residue_sequence GAGAAXGAAACG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 13 DG 2 14 DA 3 15 DG 4 16 DA 5 17 DA 6 18 MM7 7 19 DG 8 20 DA 9 21 DA 10 22 DA 11 23 DC 12 24 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_LHO _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common 2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione _BMRB_code LHO _PDB_code LHO _Standard_residue_derivative . _Molecular_mass 371.345 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C1' C1' C . 0 . ? C10 C10 C . 0 . ? C2 C2 C . 0 . ? C2' C2' C . 0 . ? C3 C3 C . 0 . ? C3' C3' C . 0 . ? C4 C4 C . 0 . ? C4' C4' C . 0 . ? C5 C5 C . 0 . ? C5' C5' C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? H1 H1 H . 0 . ? H1' H1' H . 0 . ? H110 H110 H . 0 . ? H12' H12' H . 0 . ? H15' H15' H . 0 . ? H2 H2 H . 0 . ? H210 H210 H . 0 . ? H22' H22' H . 0 . ? H25' H25' H . 0 . ? H3' H3' H . 0 . ? H310 H310 H . 0 . ? H4' H4' H . 0 . ? H6 H6 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? HO3' HO3' H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? N1 N1 N . 0 . ? O3' O3' O . 0 . ? O4' O4' O . 0 . ? O5' O5' O . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? P P P . 0 . ? S1 S1 S . 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 P OP3 ? ? DOUB C1 C2 ? ? SING N1 C1 ? ? SING N1 C5 ? ? DOUB S1 C5 ? ? SING C2 H2 ? ? SING C2 C3 ? ? SING C3 C6 ? ? DOUB C4 C3 ? ? SING C4 C9 ? ? SING C5 C4 ? ? SING C6 H6 ? ? DOUB C6 C7 ? ? SING C7 C10 ? ? SING C8 C7 ? ? SING C8 H8 ? ? DOUB C9 C8 ? ? SING C1' N1 ? ? SING C1' C2' ? ? SING C10 H110 ? ? SING OP2 P ? ? SING OP2 HOP2 ? ? SING C2' H22' ? ? SING C2' H12' ? ? SING OP3 HOP3 ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' C3' ? ? SING O3' HO3' ? ? SING C4' C3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING O4' C1' ? ? SING C5' O5' ? ? SING O5' P ? ? SING H1 C1 ? ? SING H9 C9 ? ? SING H1' C1' ? ? SING H210 C10 ? ? SING H310 C10 ? ? SING H4' C4' ? ? SING H15' C5' ? ? SING H25' C5' ? ? DOUB P OP1 ? ? stop_ save_ save_chem_comp_MM7 _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol _BMRB_code MM7 _PDB_code MM7 _Standard_residue_derivative . _Molecular_mass 318.260 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C1' C1' C . 0 . ? C2 C2 C . 0 . ? C2' C2' C . 0 . ? C3 C3 C . 0 . ? C3' C3' C . 0 . ? C4 C4 C . 0 . ? C4' C4' C . 0 . ? C5 C5 C . 0 . ? C5' C5' C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? H1' H1' H . 0 . ? H12' H12' H . 0 . ? H15' H15' H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H2 H2 H . 0 . ? H22' H22' H . 0 . ? H25' H25' H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H3 H3 H . 0 . ? H3' H3' H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H4' H4' H . 0 . ? H5 H5 H . 0 . ? HO3' HO3' H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? O1 O1 O . 0 . ? O3' O3' O . 0 . ? O4' O4' O . 0 . ? O5' O5' O . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? P P P . 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 C1 C2 ? ? SING O1 C8 ? ? SING O1 C6 ? ? DOUB C2 C3 ? ? SING C2 H2 ? ? SING C3 H3 ? ? SING C4 C3 ? ? DOUB C5 C4 ? ? DOUB C6 C1 ? ? SING C6 C5 ? ? SING C7 C4 ? ? SING C7 H17 ? ? SING C7 H37 ? ? SING C8 H38 ? ? SING C8 H28 ? ? SING C1' C1 ? ? SING C1' O4' ? ? SING OP2 P ? ? SING OP2 HOP2 ? ? SING C2' C1' ? ? SING C2' H12' ? ? SING C2' C3' ? ? SING OP3 P ? ? SING OP3 HOP3 ? ? SING C3' C4' ? ? SING O3' C3' ? ? SING O3' HO3' ? ? SING C4' H4' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C5' H15' ? ? SING O5' P ? ? SING O5' C5' ? ? SING H5 C5 ? ? SING H27 C7 ? ? SING H18 C8 ? ? SING H1' C1' ? ? SING H22' C2' ? ? SING H3' C3' ? ? SING H25' C5' ? ? DOUB P OP1 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DNA1 Human 9606 Eukaryota Metazoa Homo sapiens $DNA2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $DNA1 'chemical synthesis' . . . . . $DNA2 'chemical synthesis' . . . . . 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 $DNA1 1 mM 'natural abundance' $DNA2 1 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 11 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . 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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.05 K pH 7.0 0.05 pH pressure 1 . atm 'ionic strength' 0.1 0.01 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . 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 4.75 internal direct . . . 1.0 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_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' 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 (DC)(DG)(DT)(DT)(DT)(DC)(LHO)(DT)(DT)(DC)(DT)(DC) _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 5.75 0.03 1 2 1 1 DC H2' H 2.03 0.03 1 3 1 1 DC H2'' H 2.44 0.03 1 4 1 1 DC H3' H 4.7 0.03 1 5 1 1 DC H4' H 4.06 0.03 1 6 1 1 DC H5 H 5.73 0.03 1 7 1 1 DC H6 H 7.64 0.03 1 8 2 2 DG H1' H 6.06 0.03 1 9 2 2 DG H2' H 2.71 0.03 1 10 2 2 DG H2'' H 2.85 0.03 1 11 2 2 DG H3' H 4.99 0.03 1 12 2 2 DG H8 H 7.98 0.03 1 13 3 3 DT H1' H 6.11 0.03 1 14 3 3 DT H2' H 2.18 0.03 1 15 3 3 DT H2'' H 2.61 0.03 1 16 3 3 DT H3' H 4.9 0.03 1 17 3 3 DT H6 H 7.32 0.03 1 18 3 3 DT H71 H 1.42 0.03 1 19 3 3 DT H72 H 1.42 0.03 1 20 3 3 DT H73 H 1.42 0.03 1 21 4 4 DT H1' H 6.13 0.03 1 22 4 4 DT H3' H 4.89 0.03 1 23 4 4 DT H6 H 7.46 0.03 1 24 4 4 DT H71 H 1.64 0.03 1 25 4 4 DT H72 H 1.64 0.03 1 26 4 4 DT H73 H 1.64 0.03 1 27 5 5 DT H1' H 5.97 0.03 1 28 5 5 DT H2' H 2.06 0.03 1 29 5 5 DT H2'' H 2.4 0.03 1 30 5 5 DT H3' H 4.88 0.03 1 31 5 5 DT H6 H 7.37 0.03 1 32 5 5 DT H71 H 1.65 0.03 1 33 5 5 DT H72 H 1.65 0.03 1 34 5 5 DT H73 H 1.65 0.03 1 35 6 6 DC H1' H 5.77 0.03 1 36 6 6 DC H2' H 2.32 0.03 1 37 6 6 DC H2'' H 2.51 0.03 1 38 6 6 DC H5 H 5.6 0.03 1 39 6 6 DC H6 H 7.5 0.03 1 40 7 7 LHO H1 H 7.17 0.03 1 41 7 7 LHO H1' H 6 0.03 1 42 7 7 LHO H101 H 1.22 0.03 1 43 7 7 LHO H102 H 1.22 0.03 1 44 7 7 LHO H103 H 1.22 0.03 1 45 7 7 LHO H12' H 2.52 0.03 1 46 7 7 LHO H2 H 6.39 0.03 1 47 7 7 LHO H22' H 2.18 0.03 1 48 7 7 LHO H310 H 6.25 0.03 1 49 7 7 LHO H8 H 7.41 0.03 1 50 7 7 LHO H9 H 5.2 0.03 1 51 8 8 DT H1' H 5.98 0.03 1 52 8 8 DT H2' H 2.26 0.03 1 53 8 8 DT H2'' H 2.51 0.03 1 54 8 8 DT H6 H 7.63 0.03 1 55 8 8 DT H71 H 1.66 0.03 1 56 8 8 DT H72 H 1.66 0.03 1 57 8 8 DT H73 H 1.66 0.03 1 58 9 9 DT H1' H 5.71 0.03 1 59 9 9 DT H2' H 2.27 0.03 1 60 9 9 DT H2'' H 2.52 0.03 1 61 9 9 DT H6 H 7.44 0.03 1 62 9 9 DT H71 H 1.62 0.03 1 63 9 9 DT H72 H 1.62 0.03 1 64 9 9 DT H73 H 1.62 0.03 1 65 10 10 DC H1' H 5.99 0.03 1 66 10 10 DC H2' H 2.52 0.03 1 67 10 10 DC H2'' H 2.79 0.03 1 68 10 10 DC H5 H 5.87 0.03 1 69 10 10 DC H6 H 7.64 0.03 1 70 11 11 DT H1' H 6.12 0.03 1 71 11 11 DT H2' H 2.19 0.03 1 72 11 11 DT H2'' H 2.52 0.03 1 73 11 11 DT H6 H 7.49 0.03 1 74 11 11 DT H71 H 1.72 0.03 1 75 11 11 DT H72 H 1.72 0.03 1 76 11 11 DT H73 H 1.72 0.03 1 77 12 12 DC H1' H 6.25 0.03 1 78 12 12 DC H2' H 2.28 0.03 1 79 12 12 DC H2'' H 2.28 0.03 1 80 12 12 DC H3' H 4.57 0.03 1 81 12 12 DC H4' H 4.01 0.03 1 82 12 12 DC H5 H 5.74 0.03 1 83 12 12 DC H6 H 7.62 0.03 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' 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 (DG)(DA)(DG)(DA)(DA)(MM7)(DG)(DA)(DA)(DA)(DC)(DG) _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 13 1 DG H1' H 5.55 0.03 1 2 13 1 DG H2' H 2.46 0.03 1 3 13 1 DG H2'' H 2.65 0.03 1 4 13 1 DG H3' H 4.82 0.03 1 5 13 1 DG H4' H 4.16 0.03 1 6 13 1 DG H8 H 7.85 0.03 1 7 14 2 DA H1' H 5.95 0.03 1 8 14 2 DA H2' H 2.73 0.03 1 9 14 2 DA H2'' H 2.86 0.03 1 10 14 2 DA H3' H 5.06 0.03 1 11 14 2 DA H4' H 4.39 0.03 1 12 14 2 DA H8 H 8.17 0.03 1 13 15 3 DG H1' H 5.4 0.03 1 14 15 3 DG H2' H 2.53 0.03 1 15 15 3 DG H2'' H 2.64 0.03 1 16 15 3 DG H3' H 5.01 0.03 1 17 15 3 DG H4' H 4.34 0.03 1 18 15 3 DG H8 H 7.7 0.03 1 19 16 4 DA H1' H 5.97 0.03 1 20 16 4 DA H2' H 2.59 0.03 1 21 16 4 DA H2'' H 2.79 0.03 1 22 16 4 DA H8 H 8.05 0.03 1 23 17 5 DA H1' H 6.09 0.03 1 24 17 5 DA H2' H 2.59 0.03 1 25 17 5 DA H2'' H 2.79 0.03 1 26 17 5 DA H8 H 8.18 0.03 1 27 18 6 MM7 H1' H 5.05 0.03 1 28 18 6 MM7 H12' H 2.32 0.03 1 29 18 6 MM7 H17 H 6.48 0.03 1 30 18 6 MM7 H22' H 2.6 0.03 1 31 18 6 MM7 H27 H 7.72 0.03 1 32 18 6 MM7 H3 H 5.17 0.03 1 33 18 6 MM7 H3' H 4.85 0.03 1 34 18 6 MM7 H4' H 4.17 0.03 1 35 18 6 MM7 H71 H 0.86 0.03 1 36 18 6 MM7 H72 H 0.86 0.03 1 37 18 6 MM7 H73 H 0.86 0.03 1 38 18 6 MM7 H81 H 3.44 0.03 1 39 18 6 MM7 H82 H 3.44 0.03 1 40 18 6 MM7 H83 H 3.44 0.03 1 41 19 7 DG H1' H 5.51 0.03 1 42 19 7 DG H2' H 2.59 0.03 1 43 19 7 DG H2'' H 2.7 0.03 1 44 19 7 DG H3' H 4.95 0.03 1 45 19 7 DG H4' H 4.37 0.03 1 46 19 7 DG H8 H 7.75 0.03 1 47 20 8 DA H1' H 5.7 0.03 1 48 20 8 DA H2' H 2.64 0.03 1 49 20 8 DA H2'' H 2.77 0.03 1 50 20 8 DA H3' H 5.01 0.03 1 51 20 8 DA H4' H 4.34 0.03 1 52 20 8 DA H8 H 8.06 0.03 1 53 21 9 DA H1' H 5.84 0.03 1 54 21 9 DA H2' H 2.61 0.03 1 55 21 9 DA H2'' H 2.8 0.03 1 56 21 9 DA H3' H 5.02 0.03 1 57 21 9 DA H4' H 4.41 0.03 1 58 21 9 DA H8 H 8.07 0.03 1 59 22 10 DA H1' H 6.09 0.03 1 60 22 10 DA H8 H 8.06 0.03 1 61 23 11 DC H1' H 5.63 0.03 1 62 23 11 DC H2' H 1.79 0.03 1 63 23 11 DC H2'' H 2.25 0.03 1 64 23 11 DC H3' H 4.74 0.03 1 65 23 11 DC H4' H 4.1 0.03 1 66 23 11 DC H5 H 5.2 0.03 1 67 23 11 DC H6 H 7.16 0.03 1 68 24 12 DG H1' H 6.12 0.03 1 69 24 12 DG H2' H 2.35 0.03 1 70 24 12 DG H2'' H 2.35 0.03 1 71 24 12 DG H3' H 4.64 0.03 1 72 24 12 DG H8 H 7.84 0.03 1 stop_ save_