data_17422 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a DNA Duplex Containing the Potent Anti-Poxvirus Agent Cidofovir ; _BMRB_accession_number 17422 _BMRB_flat_file_name bmr17422.str _Entry_type new _Submission_date 2011-01-22 _Accession_date 2011-01-22 _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 Julien Olivier . . 2 Beadle James R. . 3 Magee Wendy C. . 4 Chatterjee Subhrangsu . . 5 Hostetler Karl Y. . 6 Evans David H. . 7 Sykes Brian D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 162 "13C chemical shifts" 4 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-23 update BMRB 'update entry citation' 2011-02-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17423 'DNA duplex' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a DNA duplex containing the potent anti-poxvirus agent cidofovir.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21280608 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Julien Olivier . . 2 Beadle James R. . 3 Magee Wendy C. . 4 Chatterjee Subhrangsu . . 5 Hostetler Karl Y. . 6 Evans David H. . 7 Sykes Brian D. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 133 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2264 _Page_last 2274 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cidofovir DNA duplex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cidofovir DNA duplex, chain A' $Cidofovir_DNA_duplex_chain_A 'Cidofovir DNA duplex, chain B' $Cidofovir_DNA_duplex_chain_B 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_Cidofovir_DNA_duplex_chain_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common Cidofovir_DNA_duplex_chain_A _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence CGCATGXTACGC loop_ _Residue_seq_code _Residue_label 1 DC 2 DG 3 DC 4 DA 5 DT 6 DG 7 L8P 8 DT 9 DA 10 DC 11 DG 12 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Cidofovir_DNA_duplex_chain_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common Cidofovir_DNA_duplex_chain_B _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence GCGTAGCATGCG loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DG 4 DT 5 DA 6 DG 7 DC 8 DA 9 DT 10 DG 11 DC 12 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_L8P _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common '({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonic acid' _BMRB_code . _PDB_code L8P _Standard_residue_derivative . _Molecular_mass 279.187 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Feb 8 15:02:31 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H1' H1' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? H1'A H1'A H . 0 . ? H2' H2' H . 0 . ? H3'A H3'A H . 0 . ? H4'A H4'A H . 0 . ? HN4 HN4 H . 0 . ? HN4A HN4A H . 0 . ? O6 O6 O . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 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 P C4' ? ? SING P OP1 ? ? DOUB P OP2 ? ? SING N1 C2 ? ? SING N1 C6 ? ? SING N1 C1' ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? DOUB N3 C4 ? ? SING C4 N4 ? ? SING C4 C5 ? ? SING N4 HN4 ? ? SING N4 HN4A ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING C1' C2' ? ? SING C1' H1' ? ? SING C1' H1'A ? ? SING C2' C3' ? ? SING C2' O4' ? ? SING C2' H2' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING C3' H3'A ? ? SING C4' O4' ? ? SING C4' H4' ? ? SING C4' H4'A ? ? SING P O6 ? ? SING O3' H12 ? ? SING OP1 H13 ? ? SING O6 H14 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Cidofovir_DNA_duplex_chain_A . . . . . . $Cidofovir_DNA_duplex_chain_B . . . . . . 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 $Cidofovir_DNA_duplex_chain_A 'chemical synthesis' . . . . . $Cidofovir_DNA_duplex_chain_B '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 $Cidofovir_DNA_duplex_chain_A 2 mM 'natural abundance' $Cidofovir_DNA_duplex_chain_B 2 mM 'natural abundance' NaCl 50 mM 'natural abundance' Na2HPO4 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' DSS-d6 0.25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1B loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 4.9 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 8.0.b30 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_MARDIGRAS _Saveframe_category software _Name MARDIGRAS _Version . loop_ _Vendor _Address _Electronic_address 'T.L. James' . . stop_ loop_ _Task 'NOE calibration' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 10 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_CORMA _Saveframe_category software _Name CORMA _Version . loop_ _Vendor _Address _Electronic_address 'T.L. James' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _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_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_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; The NMR samples were prepared in 95% H2O/5% D2O or 99.99% D2O, pH between 7.0-7.2, 50 mM NaCl, 20 mM Na2HPO4, 1 mM EDTA and 0.25 mM DSS-d6. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.1 0.1 pH pressure 1 . atm 'ionic strength' 70 . mM 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-13C HSQC' 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 'Cidofovir DNA duplex, chain A' _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 5.7768 0.003 1 2 1 1 DC H2' H 2.4252 0.003 2 3 1 1 DC H2'' H 1.9860 0.003 2 4 1 1 DC H5 H 5.9075 0.003 1 5 1 1 DC H6 H 7.6374 0.003 1 6 2 2 DG H1 H 13.0179 0.003 1 7 2 2 DG H1' H 5.9235 0.003 1 8 2 2 DG H2' H 2.6818 0.003 2 9 2 2 DG H2'' H 2.7734 0.003 2 10 2 2 DG H3' H 4.9865 0.003 1 11 2 2 DG H8 H 7.9626 0.003 1 12 3 3 DC H1' H 5.6561 0.003 1 13 3 3 DC H2' H 2.0998 0.003 2 14 3 3 DC H2'' H 2.4476 0.003 2 15 3 3 DC H3' H 4.9871 0.003 1 16 3 3 DC H5 H 5.4448 0.003 1 17 3 3 DC H6 H 7.3909 0.003 1 18 3 3 DC H41 H 8.3314 0.003 2 19 3 3 DC H42 H 6.4374 0.003 2 20 4 4 DA H1' H 6.2505 0.003 1 21 4 4 DA H2 H 7.6326 0.003 1 22 4 4 DA H2' H 2.6798 0.003 2 23 4 4 DA H2'' H 2.9365 0.003 2 24 4 4 DA H3' H 5.0178 0.003 1 25 4 4 DA H8 H 8.3167 0.003 1 26 5 5 DT H1' H 5.7115 0.003 1 27 5 5 DT H2' H 1.8637 0.003 2 28 5 5 DT H2'' H 2.2795 0.003 2 29 5 5 DT H3 H 13.4721 0.003 1 30 5 5 DT H3' H 5.0220 0.003 1 31 5 5 DT H6 H 7.0477 0.003 1 32 5 5 DT H71 H 1.4317 0.003 1 33 5 5 DT H72 H 1.4317 0.003 1 34 5 5 DT H73 H 1.4317 0.003 1 35 6 6 DG H1 H 12.4858 0.003 1 36 6 6 DG H1' H 5.6685 0.003 1 37 6 6 DG H2' H 2.5649 0.003 2 38 6 6 DG H2'' H 2.3980 0.003 2 39 6 6 DG H3' H 4.9784 0.003 1 40 6 6 DG H8 H 7.8092 0.003 1 41 7 7 L8P C1' C 52.9930 0.003 1 42 7 7 L8P C2' C 80.8600 0.003 1 43 7 7 L8P C3' C 66.7380 0.003 1 44 7 7 L8P C4' C 66.4220 0.003 1 45 7 7 L8P H1' H 3.2426 0.003 2 46 7 7 L8P H1'A H 3.8593 0.003 2 47 7 7 L8P H2' H 3.7438 0.003 1 48 7 7 L8P H3' H 3.8540 0.003 2 49 7 7 L8P H3'A H 4.2057 0.003 2 50 7 7 L8P H4' H 3.6223 0.003 2 51 7 7 L8P H4'A H 3.8577 0.003 2 52 7 7 L8P H5 H 5.3955 0.003 1 53 7 7 L8P H6 H 7.4780 0.003 1 54 7 7 L8P HN4 H 7.6696 0.003 2 55 7 7 L8P HN4A H 6.2833 0.003 2 56 8 8 DT H1' H 5.6344 0.003 1 57 8 8 DT H2' H 1.9396 0.003 2 58 8 8 DT H2'' H 2.3674 0.003 2 59 8 8 DT H3 H 13.5857 0.003 1 60 8 8 DT H6 H 7.3404 0.003 1 61 8 8 DT H71 H 1.7550 0.003 1 62 8 8 DT H72 H 1.7550 0.003 1 63 8 8 DT H73 H 1.7550 0.003 1 64 9 9 DA H1' H 6.1786 0.003 1 65 9 9 DA H2 H 7.5112 0.003 1 66 9 9 DA H2' H 2.7456 0.003 2 67 9 9 DA H2'' H 2.8628 0.003 2 68 9 9 DA H3' H 5.0153 0.003 1 69 9 9 DA H8 H 8.3354 0.003 1 70 10 10 DC H1' H 5.5730 0.003 1 71 10 10 DC H2' H 1.9013 0.003 2 72 10 10 DC H2'' H 2.2964 0.003 2 73 10 10 DC H3' H 5.0145 0.003 1 74 10 10 DC H5 H 5.3208 0.003 1 75 10 10 DC H6 H 7.2576 0.003 1 76 10 10 DC H41 H 8.1985 0.003 2 77 10 10 DC H42 H 6.5610 0.003 2 78 11 11 DG H1 H 13.0415 0.003 1 79 11 11 DG H1' H 5.9326 0.003 1 80 11 11 DG H2' H 2.5852 0.003 2 81 11 11 DG H2'' H 2.7138 0.003 2 82 11 11 DG H3' H 4.9506 0.003 1 83 11 11 DG H8 H 7.8580 0.003 1 84 12 12 DC H1' H 6.1774 0.003 1 85 12 12 DC H2' H 2.1735 0.003 2 86 12 12 DC H5 H 5.4628 0.003 1 87 12 12 DC H6 H 7.4432 0.003 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-13C HSQC' 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 'Cidofovir DNA duplex, chain B' _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 5.9995 0.003 1 2 13 1 DG H2' H 2.6179 0.003 2 3 13 1 DG H2'' H 2.7960 0.003 2 4 13 1 DG H8 H 7.9652 0.003 1 5 14 2 DC H1' H 5.7779 0.003 1 6 14 2 DC H2' H 2.1541 0.003 2 7 14 2 DC H2'' H 2.4709 0.003 2 8 14 2 DC H3' H 4.8872 0.003 1 9 14 2 DC H5 H 5.3987 0.003 1 10 14 2 DC H6 H 7.4288 0.003 1 11 14 2 DC H41 H 8.4311 0.003 2 12 14 2 DC H42 H 6.5345 0.003 2 13 15 3 DG H1 H 12.8004 0.003 1 14 15 3 DG H1' H 5.9630 0.003 1 15 15 3 DG H2' H 2.6256 0.003 2 16 15 3 DG H2'' H 2.7600 0.003 2 17 15 3 DG H3' H 4.9766 0.003 1 18 15 3 DG H8 H 7.9132 0.003 1 19 16 4 DT H1' H 5.5003 0.003 1 20 16 4 DT H2' H 1.9877 0.003 2 21 16 4 DT H2'' H 2.2367 0.003 2 22 16 4 DT H3 H 13.4945 0.003 1 23 16 4 DT H3' H 4.9774 0.003 1 24 16 4 DT H6 H 7.1986 0.003 1 25 16 4 DT H71 H 1.4911 0.003 1 26 16 4 DT H72 H 1.4911 0.003 1 27 16 4 DT H73 H 1.4911 0.003 1 28 17 5 DA H1' H 5.8118 0.003 1 29 17 5 DA H2 H 7.4391 0.003 1 30 17 5 DA H2' H 2.6895 0.003 2 31 17 5 DA H2'' H 2.7875 0.003 2 32 17 5 DA H3' H 4.9901 0.003 1 33 17 5 DA H8 H 8.1358 0.003 1 34 18 6 DG H1 H 12.4078 0.003 1 35 18 6 DG H1' H 5.6910 0.003 1 36 18 6 DG H2' H 2.4544 0.003 2 37 18 6 DG H2'' H 2.5586 0.003 2 38 18 6 DG H3' H 4.9431 0.003 1 39 18 6 DG H8 H 7.6441 0.003 1 40 19 7 DC H1' H 5.3859 0.003 1 41 19 7 DC H2' H 2.1447 0.003 2 42 19 7 DC H2'' H 2.3885 0.003 2 43 19 7 DC H5 H 5.5007 0.003 1 44 19 7 DC H6 H 7.4283 0.003 1 45 19 7 DC H41 H 8.1421 0.003 2 46 19 7 DC H42 H 6.4503 0.003 2 47 20 8 DA H1' H 6.2351 0.003 1 48 20 8 DA H2 H 7.6430 0.003 1 49 20 8 DA H2' H 2.6755 0.003 2 50 20 8 DA H2'' H 2.9256 0.003 2 51 20 8 DA H3' H 5.0021 0.003 1 52 20 8 DA H8 H 8.2815 0.003 1 53 21 9 DT H1' H 5.7158 0.003 1 54 21 9 DT H2' H 1.9677 0.003 2 55 21 9 DT H2'' H 2.3585 0.003 2 56 21 9 DT H3 H 13.4844 0.003 1 57 21 9 DT H3' H 5.0015 0.003 1 58 21 9 DT H6 H 7.0910 0.003 1 59 21 9 DT H71 H 1.4374 0.003 1 60 21 9 DT H72 H 1.4374 0.003 1 61 21 9 DT H73 H 1.4374 0.003 1 62 22 10 DG H1 H 12.6200 0.003 1 63 22 10 DG H1' H 5.8194 0.003 1 64 22 10 DG H2' H 2.5910 0.003 2 65 22 10 DG H2'' H 2.6526 0.003 2 66 22 10 DG H3' H 4.9570 0.003 1 67 22 10 DG H8 H 7.8394 0.003 1 68 23 11 DC H1' H 5.7753 0.003 1 69 23 11 DC H2' H 1.9022 0.003 2 70 23 11 DC H2'' H 2.3373 0.003 2 71 23 11 DC H5 H 5.3946 0.003 1 72 23 11 DC H6 H 7.3312 0.003 1 73 23 11 DC H41 H 8.3961 0.003 2 74 23 11 DC H42 H 6.5288 0.003 2 75 24 12 DG H1' H 6.1526 0.003 1 76 24 12 DG H2' H 2.6054 0.003 2 77 24 12 DG H2'' H 2.3660 0.003 2 78 24 12 DG H3' H 4.6695 0.003 1 79 24 12 DG H8 H 7.9324 0.003 1 stop_ save_