data_34579 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Synthetic DNA duplex dodecamer ; _BMRB_accession_number 34579 _BMRB_flat_file_name bmr34579.str _Entry_type original _Submission_date 2020-12-03 _Accession_date 2020-12-03 _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 Lomzov A. A. . 2 Shernuykov A. V. . 3 Sviridov E. A. . 4 Shevelev G. Y. . 5 Bagryanskaya E. G. . 6 Pyshnyi D. V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 265 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-14 original BMRB . stop_ _Original_release_date 2020-12-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Study of a DNA Duplex by Nuclear Magnetic Resonance and Molecular Dynamics Simulations. Validation of Pulsed Dipolar Electron Paramagnetic Resonance Distance Measurements Using Triarylmethyl-Based Spin Labels. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27195671 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lomzov A. A. . 2 Sviridov E. A. . 3 Shernuykov A. V. . 4 Shevelev G. Y. . 5 Pyshnyi D. V. . 6 Bagryanskaya E. G. . stop_ _Journal_abbreviation 'J. Phys. Chem. B' _Journal_volume 120 _Journal_issue 23 _Journal_ASTM JPCBFK _Journal_ISSN 1520-5207 _Journal_CSD 1278 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5125 _Page_last 5133 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "DNA (5'-D(*CP*AP*CP*GP*CP*CP*GP*CP*TP*G)-3'), DNA (5'-D(*CP*AP*GP*CP*GP*GP*CP*GP*TP*G)-3')" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_1 $entity_1 unit_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_1 _Molecular_mass 3005.969 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence ; CACGCCGCTG ; loop_ _Residue_seq_code _Residue_label 1 DC 2 DA 3 DC 4 DG 5 DC 6 DC 7 DG 8 DC 9 DT 10 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_2 _Molecular_mass 3086.016 _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence ; CAGCGGCGTG ; loop_ _Residue_seq_code _Residue_label 1 DC 2 DA 3 DG 4 DC 5 DG 6 DG 7 DC 8 DG 9 DT 10 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 . 32630 . . synthetic construct $entity_2 . 32630 . . synthetic construct 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 $entity_1 'chemical synthesis' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.1 mM NA-H DNA (5'-D(*CP*AP*CP*GP*CP*CP*GP*CP*TP*G)-3'), 1.1 mM NA-H DNA (5'-D(*CP*AP*GP*CP*GP*GP*CP*GP*TP*G)-3'), 10 mM sodium phosphate, 100 mM sodium chloride, 200 mM EDTA, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.1 mM 'natural abundance' $entity_2 1.1 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 200 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 1.1 mM NA-H DNA (5'-D(*CP*AP*CP*GP*CP*CP*GP*CP*TP*G)-3'), 1.1 mM NA-H DNA (5'-D(*CP*AP*GP*CP*GP*GP*CP*GP*TP*G)-3'), 10 mM sodium phosphate, 100 mM sodium chloride, 200 mM EDTA, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.1 mM 'natural abundance' $entity_2 1.1 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Amber _Version 14 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.3.1 loop_ _Vendor _Address _Electronic_address CcpNmr . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details ; Wim F. Vranken, Wayne Boucher, Tim J. Stevens, Rasmus H. Fogh, Anne Pajon, Miguel Llinas, Eldon L. Ulrich, John L. Markley, John Ionides and Ernest D. Laue ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVIII _Field_strength 600 _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_2 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 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' 510 15 mM pH 7.2 . pH pressure 1 . atm temperature 288.4 . 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' 510 15 mM pH 7.2 . pH pressure 1 . atm temperature 306.5 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS P 31 phosphorus ppm 0.000 internal indirect . . . 0.40480742 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_1 _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 5.572 0.002 1 2 1 1 DC H2' H 1.892 0.000 1 3 1 1 DC H2'' H 2.355 0.002 1 4 1 1 DC H3' H 4.686 0.001 1 5 1 1 DC H4' H 4.033 0.000 1 6 1 1 DC H5 H 5.887 0.001 1 7 1 1 DC H6 H 7.653 0.001 1 8 2 2 DA H1' H 6.213 0.002 1 9 2 2 DA H2 H 7.905 0.000 1 10 2 2 DA H2' H 2.765 0.001 1 11 2 2 DA H2'' H 2.883 0.000 1 12 2 2 DA H3' H 5.022 0.000 1 13 2 2 DA H4' H 4.408 0.000 1 14 2 2 DA H8 H 8.356 0.000 1 15 3 3 DC H1' H 5.583 0.002 1 16 3 3 DC H2' H 1.961 0.000 1 17 3 3 DC H2'' H 2.344 0.001 1 18 3 3 DC H3' H 4.819 0.000 1 19 3 3 DC H4' H 4.169 0.000 1 20 3 3 DC H5 H 5.297 0.002 1 21 3 3 DC H6 H 7.272 0.001 1 22 4 4 DG H1' H 5.869 0.001 1 23 4 4 DG H2' H 2.630 0.001 1 24 4 4 DG H2'' H 2.700 0.002 1 25 4 4 DG H3' H 4.978 0.000 1 26 4 4 DG H4' H 4.374 0.000 1 27 4 4 DG H8 H 7.871 0.000 1 28 5 5 DC H1' H 5.934 0.001 1 29 5 5 DC H2' H 2.051 0.001 1 30 5 5 DC H2'' H 2.441 0.001 1 31 5 5 DC H3' H 4.819 0.001 1 32 5 5 DC H4' H 4.048 0.000 1 33 5 5 DC H5 H 5.303 0.002 1 34 5 5 DC H6 H 7.345 0.001 1 35 6 6 DC H1' H 5.510 0.001 1 36 6 6 DC H2' H 2.053 0.001 1 37 6 6 DC H2'' H 2.387 0.001 1 38 6 6 DC H3' H 4.831 0.000 1 39 6 6 DC H4' H 4.095 0.000 1 40 6 6 DC H5 H 5.542 0.002 1 41 6 6 DC H6 H 7.419 0.001 1 42 7 7 DG H1' H 5.926 0.001 1 43 7 7 DG H2' H 2.678 0.000 1 44 7 7 DG H2'' H 2.733 0.002 1 45 7 7 DG H3' H 4.992 0.000 1 46 7 7 DG H4' H 4.388 0.000 1 47 7 7 DG H8 H 7.922 0.001 1 48 8 8 DC H1' H 5.935 0.001 1 49 8 8 DC H2' H 2.001 0.002 1 50 8 8 DC H2'' H 2.446 0.002 1 51 8 8 DC H3' H 4.769 0.000 1 52 8 8 DC H4' H 4.201 0.000 1 53 8 8 DC H5 H 5.376 0.000 1 54 8 8 DC H6 H 7.413 0.000 1 55 9 9 DT H1' H 5.803 0.001 1 56 9 9 DT H2' H 1.981 0.002 1 57 9 9 DT H2'' H 2.350 0.001 1 58 9 9 DT H3' H 4.844 0.000 1 59 9 9 DT H4' H 4.109 0.000 1 60 9 9 DT H6 H 7.338 0.000 1 61 9 9 DT H71 H 1.690 0.001 2 62 9 9 DT H72 H 1.690 0.001 2 63 9 9 DT H73 H 1.690 0.001 2 64 10 10 DG H1' H 6.141 0.004 1 65 10 10 DG H2' H 2.640 0.001 1 66 10 10 DG H2'' H 2.371 0.000 1 67 10 10 DG H3' H 4.698 0.004 1 68 10 10 DG H4' H 4.186 0.000 1 69 10 10 DG H8 H 7.925 0.001 1 70 1 1 DC H1' H 5.596 0.001 1 71 1 1 DC H2' H 1.911 0.002 1 72 1 1 DC H2'' H 2.365 0.003 1 73 1 1 DC H3' H 4.692 0.001 1 74 1 1 DC H4' H 4.036 0.000 1 75 1 1 DC H5 H 5.924 0.002 1 76 1 1 DC H6 H 7.668 0.003 1 77 1 1 DC H41 H 8.130 0.001 1 78 1 1 DC H42 H 7.000 0.001 1 79 2 2 DA H1' H 6.205 0.002 1 80 2 2 DA H2 H 7.916 0.000 1 81 2 2 DA H2' H 2.763 0.004 1 82 2 2 DA H2'' H 2.871 0.001 1 83 2 2 DA H3' H 5.015 0.001 1 84 2 2 DA H4' H 4.400 0.001 1 85 2 2 DA H8 H 8.355 0.000 1 86 3 3 DC H1' H 5.580 0.002 1 87 3 3 DC H2' H 1.959 0.000 1 88 3 3 DC H2'' H 2.340 0.000 1 89 3 3 DC H3' H 4.815 0.000 1 90 3 3 DC H5 H 5.299 0.002 1 91 3 3 DC H6 H 7.267 0.004 1 92 3 3 DC H41 H 8.204 0.001 1 93 3 3 DC H42 H 6.592 0.001 1 94 4 4 DG H1 H 12.94 0.000 1 95 4 4 DG H1' H 5.863 0.002 1 96 4 4 DG H3' H 4.965 0.000 1 97 4 4 DG H4' H 4.368 0.000 1 98 4 4 DG H8 H 7.861 0.000 1 99 5 5 DC H5 H 5.300 0.003 1 100 5 5 DC H6 H 7.333 0.001 1 101 5 5 DC H41 H 8.147 0.000 1 102 5 5 DC H42 H 6.350 0.002 1 103 6 6 DC H1' H 5.506 0.000 1 104 6 6 DC H2' H 2.050 0.003 1 105 6 6 DC H3' H 4.825 0.000 1 106 6 6 DC H5 H 5.541 0.001 1 107 6 6 DC H6 H 7.408 0.002 1 108 6 6 DC H41 H 8.520 0.003 1 109 6 6 DC H42 H 6.775 0.011 1 110 7 7 DG H1 H 12.97 0.001 1 111 7 7 DG H1' H 5.917 0.000 1 112 7 7 DG H8 H 7.910 0.000 1 113 8 8 DC H1' H 5.927 0.000 1 114 8 8 DC H2' H 1.993 0.000 1 115 8 8 DC H3' H 4.773 0.000 1 116 8 8 DC H5 H 5.374 0.001 1 117 8 8 DC H6 H 7.401 0.001 1 118 8 8 DC H41 H 8.238 0.001 1 119 8 8 DC H42 H 6.624 0.002 1 120 9 9 DT H1' H 5.808 0.002 1 121 9 9 DT H2' H 1.959 0.000 1 122 9 9 DT H2'' H 2.339 0.003 1 123 9 9 DT H3 H 14.15 0.000 1 124 9 9 DT H4' H 4.103 0.000 1 125 9 9 DT H6 H 7.323 0.003 1 126 9 9 DT H71 H 1.692 0.001 2 127 9 9 DT H72 H 1.692 0.001 2 128 9 9 DT H73 H 1.692 0.001 2 129 10 10 DG H1' H 6.144 0.000 1 130 10 10 DG H3' H 4.700 0.000 1 131 10 10 DG H8 H 7.926 0.000 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_2 _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 11 1 DC H1' H 5.511 0.001 1 2 11 1 DC H2' H 2.289 0.001 1 3 11 1 DC H2'' H 1.815 0.000 1 4 11 1 DC H3' H 4.667 0.001 1 5 11 1 DC H4' H 4.017 0.001 1 6 11 1 DC H5 H 5.869 0.001 1 7 11 1 DC H6 H 7.614 0.001 1 8 12 2 DA H1' H 5.956 0.001 1 9 12 2 DA H2 H 7.794 0.000 1 10 12 2 DA H2' H 2.789 0.002 1 11 12 2 DA H2'' H 2.900 0.000 1 12 12 2 DA H3' H 5.031 0.000 1 13 12 2 DA H4' H 4.374 0.000 1 14 12 2 DA H8 H 8.272 0.000 1 15 13 3 DG H1' H 5.769 0.001 1 16 13 3 DG H2' H 2.542 0.001 1 17 13 3 DG H2'' H 2.639 0.001 1 18 13 3 DG H3' H 4.980 0.000 1 19 13 3 DG H4' H 4.397 0.002 1 20 13 3 DG H8 H 7.739 0.000 1 21 14 4 DC H1' H 5.663 0.001 1 22 14 4 DC H2' H 1.833 0.001 1 23 14 4 DC H2'' H 2.321 0.001 1 24 14 4 DC H3' H 4.814 0.001 1 25 14 4 DC H4' H 4.145 0.001 1 26 14 4 DC H5 H 5.244 0.001 1 27 14 4 DC H6 H 7.227 0.001 1 28 15 5 DG H1' H 5.588 0.000 1 29 15 5 DG H2' H 2.664 0.001 1 30 15 5 DG H2'' H 2.744 0.001 1 31 15 5 DG H3' H 4.980 0.001 1 32 15 5 DG H4' H 4.326 0.001 1 33 15 5 DG H8 H 7.839 0.000 1 34 16 6 DG H1' H 5.878 0.001 1 35 16 6 DG H2' H 2.553 0.002 1 36 16 6 DG H2'' H 2.717 0.003 1 37 16 6 DG H3' H 4.981 0.001 1 38 16 6 DG H4' H 4.407 0.000 1 39 16 6 DG H8 H 7.749 0.001 1 40 17 7 DC H1' H 5.650 0.001 1 41 17 7 DC H2' H 2.007 0.002 1 42 17 7 DC H2'' H 2.366 0.005 1 43 17 7 DC H3' H 4.832 0.002 1 44 17 7 DC H4' H 4.155 0.003 1 45 17 7 DC H5 H 5.288 0.003 1 46 17 7 DC H6 H 7.277 0.002 1 47 18 8 DG H1' H 5.962 0.002 1 48 18 8 DG H2' H 2.749 0.001 1 49 18 8 DG H2'' H 2.634 0.001 1 50 18 8 DG H3' H 4.972 0.000 1 51 18 8 DG H4' H 4.368 0.000 1 52 18 8 DG H8 H 7.922 0.001 1 53 19 9 DT H1' H 5.851 0.001 1 54 19 9 DT H2' H 1.920 0.002 1 55 19 9 DT H2'' H 2.340 0.000 1 56 19 9 DT H3' H 4.845 0.001 1 57 19 9 DT H4' H 4.161 0.000 1 58 19 9 DT H6 H 7.181 0.000 1 59 19 9 DT H71 H 1.537 0.000 2 60 19 9 DT H72 H 1.537 0.000 2 61 19 9 DT H73 H 1.537 0.000 2 62 20 10 DG H1' H 6.135 0.004 1 63 20 10 DG H2' H 2.621 0.000 1 64 20 10 DG H2'' H 2.368 0.000 1 65 20 10 DG H3' H 4.690 0.002 1 66 20 10 DG H4' H 4.185 0.000 1 67 20 10 DG H8 H 7.901 0.001 1 68 11 1 DC H1' H 5.538 0.001 1 69 11 1 DC H2' H 2.304 0.000 1 70 11 1 DC H2'' H 1.840 0.003 1 71 11 1 DC H3' H 4.675 0.001 1 72 11 1 DC H4' H 4.017 0.000 1 73 11 1 DC H5 H 5.906 0.001 1 74 11 1 DC H6 H 7.629 0.001 1 75 11 1 DC H41 H 8.171 0.000 1 76 11 1 DC H42 H 6.997 0.001 1 77 12 2 DA H1' H 5.945 0.005 1 78 12 2 DA H2 H 7.802 0.001 1 79 12 2 DA H2' H 2.786 0.000 1 80 12 2 DA H2'' H 2.890 0.001 1 81 12 2 DA H3' H 5.025 0.000 1 82 12 2 DA H4' H 4.375 0.000 1 83 12 2 DA H8 H 8.273 0.001 1 84 13 3 DG H1 H 12.80 0.001 1 85 13 3 DG H1' H 5.764 0.003 1 86 13 3 DG H2' H 2.533 0.010 1 87 13 3 DG H2'' H 2.630 0.002 1 88 13 3 DG H4' H 4.390 0.000 1 89 13 3 DG H8 H 7.732 0.001 1 90 14 4 DC H1' H 5.654 0.004 1 91 14 4 DC H2' H 1.829 0.002 1 92 14 4 DC H2'' H 2.322 0.005 1 93 14 4 DC H3' H 4.807 0.002 1 94 14 4 DC H5 H 5.241 0.001 1 95 14 4 DC H6 H 7.216 0.001 1 96 14 4 DC H41 H 8.247 0.001 1 97 14 4 DC H42 H 6.347 0.002 1 98 15 5 DG H1 H 13.09 0.000 1 99 15 5 DG H1' H 5.579 0.002 1 100 15 5 DG H2' H 2.646 0.000 1 101 15 5 DG H2'' H 2.732 0.000 1 102 15 5 DG H3' H 4.966 0.000 1 103 15 5 DG H4' H 4.311 0.006 1 104 15 5 DG H8 H 7.828 0.001 1 105 16 6 DG H1 H 12.93 0.000 1 106 16 6 DG H1' H 5.867 0.002 1 107 16 6 DG H2' H 2.557 0.004 1 108 16 6 DG H8 H 7.737 0.000 1 109 17 7 DC H1' H 5.636 0.004 1 110 17 7 DC H2' H 2.001 0.000 1 111 17 7 DC H2'' H 2.368 0.000 1 112 17 7 DC H3' H 4.836 0.000 1 113 17 7 DC H4' H 4.144 0.000 1 114 17 7 DC H5 H 5.276 0.004 1 115 17 7 DC H6 H 7.271 0.005 1 116 17 7 DC H41 H 8.263 0.002 1 117 17 7 DC H42 H 6.374 0.001 1 118 18 8 DG H1 H 12.82 0.000 1 119 18 8 DG H1' H 5.955 0.000 1 120 18 8 DG H2' H 2.736 0.000 1 121 18 8 DG H2'' H 2.621 0.000 1 122 18 8 DG H8 H 7.912 0.002 1 123 19 9 DT H1' H 5.850 0.001 1 124 19 9 DT H2' H 1.909 0.003 1 125 19 9 DT H2'' H 2.329 0.002 1 126 19 9 DT H3 H 13.92 0.000 1 127 19 9 DT H3' H 4.841 0.000 1 128 19 9 DT H6 H 7.167 0.000 1 129 19 9 DT H71 H 1.540 0.002 2 130 19 9 DT H72 H 1.540 0.002 2 131 19 9 DT H73 H 1.540 0.002 2 132 20 10 DG H1' H 6.136 0.000 1 133 20 10 DG H3' H 4.687 0.000 1 134 20 10 DG H8 H 7.901 0.000 1 stop_ save_