data_25906 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Glucose as a nuclease mimic in DNA ; _BMRB_accession_number 25906 _BMRB_flat_file_name bmr25906.str _Entry_type original _Submission_date 2015-11-25 _Accession_date 2015-11-25 _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 Gomez-Pinto Irene . . 2 Vengut-Climent Empar . . 3 Lucas Ricardo . . 4 Avino Anna . . 5 Eritja Ramon . . 6 Gonzalez-Ibanez Carlos . . 7 Morales 'Juan Carlos' . . 8 Muro Alicia . . 9 Penalver Pablo . . 10 Fonseca-Guerra Celia . . 11 Bickelhaupt Matthias . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 235 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-25 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25903 'Glucose as a nuclease mimic in DNA, at residue 7' stop_ _Original_release_date 2016-08-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Glucose-Nucleobase Pseudo Base Pairs: Biomolecular Interactions within DNA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27328804 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vengut-Climent Empar . . 2 Gomez-Pinto Irene . . 3 Lucas Ricardo . . 4 Penalver Pablo . . 5 Avino Anna . . 6 Fonseca-Guerra Celia . . 7 Bickelhaupt Matthias . . 8 Eritja Ramon . . 9 Gonzalez-Ibanez Carlos . . 10 Morales 'Juan Carlos' . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume 55 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8643 _Page_last 8647 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Glucose as a nuclease mimic in DNA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "DNA (5'-D(*GP*AP*TP*GP*AP*CP*TP*GP*CP*TP*AP*G)-3')" $DNA_(5'-D(*GP*AP*TP*GP*AP*CP*TP*GP*CP*TP*AP*G)-3') "DNA (5'-D(*CP*TP*AP*GP*CP*(GL6)P*GP*TP*CP*AP*TP*C)-3')" $DNA_(5'-D(*CP*TP*AP*GP*CP*(GL6)P*GP*TP*CP*AP*TP*C)-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(*GP*AP*TP*GP*AP*CP*TP*GP*CP*TP*AP*G)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*GP*AP*TP*GP*AP*CP*TP*GP*CP*TP*AP*G)-3') _Molecular_mass 3702.458 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; GATGACTGCTAG ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DA 3 DT 4 DG 5 DA 6 DC 7 DT 8 DG 9 DC 10 DT 11 DA 12 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_(5'-D(*CP*TP*AP*GP*CP*(GL6)P*GP*TP*CP*AP*TP*C)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*CP*TP*AP*GP*CP*(GL6)P*GP*TP*CP*AP*TP*C)-3') _Molecular_mass 3578.391 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; CTAGCXGTCATC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 13 DC 2 14 DT 3 15 DA 4 16 DG 5 17 DC 6 18 4JA 7 19 DG 8 20 DT 9 21 DC 10 22 DA 11 23 DT 12 24 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_4JA _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common '(2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate' _BMRB_code 4JA _PDB_code 4JA _Standard_residue_derivative . _Molecular_mass 318.215 _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 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C3' C3' C . 0 . ? C2' C2' C . 0 . ? O1 O1 O . 0 . ? O3' O3' O . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? HOP2 HOP2 H . 0 . ? H5'' H5'' H . 0 . ? H5' H5' H . 0 . ? H3' H3' H . 0 . ? H2'' H2'' H . 0 . ? H2' H2' H . 0 . ? HO3' HO3' H . 0 . ? OP3 OP3 O . 0 . ? HOP3 HOP3 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 OP2 P ? ? SING C6 C5 ? ? SING P O5' ? ? DOUB P OP1 ? ? SING O5' C5' ? ? SING C5 O5 ? ? SING C5 C4 ? ? SING O5 C1 ? ? SING C5' C3' ? ? SING C3' C2' ? ? SING C3' O3' ? ? SING C2' O1 ? ? SING O4 C4 ? ? SING C4 C3 ? ? SING C1 O1 ? ? SING C1 C2 ? ? SING C3 C2 ? ? SING C3 O3 ? ? SING C2 O2 ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING C1 H1 ? ? SING C2 H2 ? ? SING C3 H3 ? ? SING C4 H4 ? ? SING C5 H5 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C6 H63 ? ? SING OP2 HOP2 ? ? SING C5' H5'' ? ? SING C5' H5' ? ? SING C3' H3' ? ? SING C2' H2'' ? ? SING C2' H2' ? ? SING O3' HO3' ? ? SING P OP3 ? ? SING OP3 HOP3 ? ? 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(*GP*AP*TP*GP*AP*CP*TP*GP*CP*TP*AP*G)-3') . . . . . . $DNA_(5'-D(*CP*TP*AP*GP*CP*(GL6)P*GP*TP*CP*AP*TP*C)-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(*GP*AP*TP*GP*AP*CP*TP*GP*CP*TP*AP*G)-3') 'chemical synthesis' . . . . . $DNA_(5'-D(*CP*TP*AP*GP*CP*(GL6)P*GP*TP*CP*AP*TP*C)-3') '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 $DNA_(5'-D(*GP*AP*TP*GP*AP*CP*TP*GP*CP*TP*AP*G)-3') 1 mM 'natural abundance' $DNA_(5'-D(*CP*TP*AP*GP*CP*(GL6)P*GP*TP*CP*AP*TP*C)-3') 1 mM 'natural abundance' SUGAR 1 mM 'natural abundance' 'Potassium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . Goddard . . stop_ loop_ _Task 'chemical shift assignment' processing refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_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_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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' 10 . mM pH 7 . pH pressure 1 . atm temperature 279.6 . K 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 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 1H-1H TOCSY' '2D 1H-1H 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 "DNA (5'-D(*GP*AP*TP*GP*AP*CP*TP*GP*CP*TP*AP*G)-3')" _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 DG H1' H 5.700 0.020 . 2 1 1 DG H2' H 2.660 0.020 . 3 1 1 DG H2'' H 2.830 0.020 . 4 1 1 DG H3' H 4.880 0.010 . 5 1 1 DG H4' H 4.230 0.020 . 6 1 1 DG H5' H 3.720 0.006 . 7 1 1 DG H5'' H 3.720 0.006 . 8 1 1 DG H8 H 7.960 0.020 . 9 2 2 DA H1' H 6.320 0.020 . 10 2 2 DA H2 H 7.970 0.020 . 11 2 2 DA H2' H 2.760 0.022 . 12 2 2 DA H2'' H 2.990 0.020 . 13 2 2 DA H3' H 5.080 0.020 . 14 2 2 DA H4' H 4.490 0.020 . 15 2 2 DA H5' H 4.160 0.020 . 16 2 2 DA H5'' H 4.230 0.020 . 17 2 2 DA H8 H 8.370 0.020 . 18 2 2 DA H61 H 6.300 0.020 . 19 2 2 DA H62 H 7.810 0.020 . 20 3 3 DT H1' H 5.710 0.018 . 21 3 3 DT H2' H 1.980 0.020 . 22 3 3 DT H2'' H 2.370 0.020 . 23 3 3 DT H3 H 13.550 0.016 . 24 3 3 DT H3' H 4.880 0.012 . 25 3 3 DT H4' H 4.170 0.012 . 26 3 3 DT H5' H 4.300 0.020 . 27 3 3 DT H5'' H 4.300 0.020 . 28 3 3 DT H6 H 7.150 0.020 . 29 3 3 DT H71 H 1.400 0.020 . 30 3 3 DT H72 H 1.400 0.021 . 31 3 3 DT H73 H 1.400 0.021 . 32 4 4 DG H1 H 12.560 0.020 . 33 4 4 DG H1' H 5.540 0.020 . 34 4 4 DG H2' H 2.750 0.017 . 35 4 4 DG H2'' H 2.690 0.013 . 36 4 4 DG H3' H 4.930 0.020 . 37 4 4 DG H4' H 4.350 0.020 . 38 4 4 DG H8 H 7.890 0.020 . 39 5 5 DA H1' H 6.210 0.020 . 40 5 5 DA H2 H 7.870 0.020 . 41 5 5 DA H2' H 2.660 0.020 . 42 5 5 DA H2'' H 2.840 0.020 . 43 5 5 DA H3' H 4.770 0.020 . 44 5 5 DA H4' H 4.470 0.038 . 45 5 5 DA H5' H 4.150 0.038 . 46 5 5 DA H5'' H 4.240 0.038 . 47 5 5 DA H8 H 8.190 0.020 . 48 6 6 DC H1' H 5.900 0.020 . 49 6 6 DC H2' H 2.340 0.020 . 50 6 6 DC H2'' H 2.100 0.020 . 51 6 6 DC H3' H 2.770 0.020 . 52 6 6 DC H4' H 2.140 0.020 . 53 6 6 DC H5 H 5.270 0.020 . 54 6 6 DC H6 H 7.320 0.020 . 55 7 7 DT H1' H 5.770 0.020 . 56 7 7 DT H2' H 1.780 0.020 . 57 7 7 DT H2'' H 2.170 0.020 . 58 7 7 DT H3 H 10.480 0.020 . 59 7 7 DT H3' H 4.760 0.020 . 60 7 7 DT H4' H 4.110 0.020 . 61 7 7 DT H5' H 4.020 0.020 . 62 7 7 DT H5'' H 4.020 0.020 . 63 7 7 DT H6 H 7.160 0.020 . 64 7 7 DT H71 H 1.440 0.020 . 65 7 7 DT H72 H 1.440 0.020 . 66 7 7 DT H73 H 1.440 0.020 . 67 8 8 DG H1 H 12.920 0.020 . 68 8 8 DG H1' H 5.830 0.020 . 69 8 8 DG H2' H 2.680 0.020 . 70 8 8 DG H2'' H 2.680 0.020 . 71 8 8 DG H3' H 4.930 0.020 . 72 8 8 DG H4' H 4.340 0.020 . 73 8 8 DG H5' H 3.960 0.020 . 74 8 8 DG H5'' H 4.050 0.020 . 75 8 8 DG H8 H 7.940 0.020 . 76 9 9 DC H1' H 6.010 0.020 . 77 9 9 DC H2' H 2.120 0.020 . 78 9 9 DC H2'' H 2.490 0.020 . 79 9 9 DC H3' H 4.770 0.020 . 80 9 9 DC H4' H 4.240 0.020 . 81 9 9 DC H5 H 5.390 0.020 . 82 9 9 DC H5' H 4.080 0.020 . 83 9 9 DC H5'' H 4.150 0.020 . 84 9 9 DC H6 H 7.530 0.020 . 85 9 9 DC H41 H 6.680 0.020 . 86 9 9 DC H42 H 8.280 0.020 . 87 10 10 DT H1' H 5.540 0.020 . 88 10 10 DT H2' H 2.140 0.020 . 89 10 10 DT H2'' H 2.390 0.020 . 90 10 10 DT H3 H 14.040 0.020 . 91 10 10 DT H3' H 4.870 0.025 . 92 10 10 DT H4' H 4.240 0.025 . 93 10 10 DT H5' H 4.070 0.012 . 94 10 10 DT H5'' H 4.150 0.012 . 95 10 10 DT H6 H 7.490 0.020 . 96 10 10 DT H71 H 1.710 0.020 . 97 10 10 DT H72 H 1.710 0.020 . 98 10 10 DT H73 H 1.710 0.020 . 99 11 11 DA H1' H 6.110 0.020 . 100 11 11 DA H2 H 7.550 0.020 . 101 11 11 DA H2' H 2.930 0.020 . 102 11 11 DA H2'' H 2.760 0.020 . 103 11 11 DA H3' H 5.090 0.020 . 104 11 11 DA H4' H 4.451 0.020 . 105 11 11 DA H5' H 4.050 0.020 . 106 11 11 DA H5'' H 4.150 0.020 . 107 11 11 DA H8 H 8.270 0.020 . 108 11 11 DA H61 H 6.740 0.020 . 109 11 11 DA H62 H 8.020 0.020 . 110 12 12 DG H1' H 6.030 0.020 . 111 12 12 DG H2' H 2.470 0.020 . 112 12 12 DG H2'' H 2.270 0.020 . 113 12 12 DG H3' H 4.660 0.020 . 114 12 12 DG H4' H 4.210 0.020 . 115 12 12 DG H5' H 4.130 0.020 . 116 12 12 DG H5'' H 4.300 0.020 . 117 12 12 DG H8 H 7.770 0.020 . 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 1H-1H 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 "DNA (5'-D(*CP*TP*AP*GP*CP*(GL6)P*GP*TP*CP*AP*TP*C)-3')" _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 DC H1' H 5.890 0.020 . 2 13 1 DC H2' H 2.190 0.020 . 3 13 1 DC H2'' H 2.560 0.020 . 4 13 1 DC H3' H 4.690 0.020 . 5 13 1 DC H4' H 4.110 0.020 . 6 13 1 DC H5 H 5.960 0.020 . 7 13 1 DC H5' H 3.810 0.020 . 8 13 1 DC H5'' H 3.810 0.020 . 9 13 1 DC H6 H 7.890 0.020 . 10 13 1 DC H41 H 7.220 0.020 . 11 13 1 DC H42 H 7.990 0.020 . 12 14 2 DT H1' H 5.570 0.020 . 13 14 2 DT H2' H 2.260 0.020 . 14 14 2 DT H2'' H 2.530 0.020 . 15 14 2 DT H3 H 14.000 0.020 . 16 14 2 DT H3' H 4.900 0.020 . 17 14 2 DT H4' H 4.180 0.020 . 18 14 2 DT H5' H 4.040 0.020 . 19 14 2 DT H5'' H 4.043 0.020 . 20 14 2 DT H6 H 7.620 0.020 . 21 14 2 DT H71 H 1.730 0.020 . 22 14 2 DT H72 H 1.730 0.020 . 23 14 2 DT H73 H 1.730 0.020 . 24 15 3 DA H1' H 6.110 0.020 . 25 15 3 DA H2 H 7.550 0.020 . 26 15 3 DA H2' H 2.800 0.020 . 27 15 3 DA H2'' H 2.960 0.020 . 28 15 3 DA H3' H 5.100 0.020 . 29 15 3 DA H4' H 4.450 0.020 . 30 15 3 DA H5' H 4.190 0.020 . 31 15 3 DA H5'' H 4.060 0.020 . 32 15 3 DA H8 H 8.270 0.010 . 33 15 3 DA H61 H 6.650 0.020 . 34 15 3 DA H62 H 7.560 0.020 . 35 16 4 DG H1 H 12.870 0.020 . 36 16 4 DG H1' H 5.770 0.020 . 37 16 4 DG H2' H 2.470 0.020 . 38 16 4 DG H2'' H 2.650 0.020 . 39 16 4 DG H3' H 4.970 0.020 . 40 16 4 DG H4' H 4.380 0.020 . 41 16 4 DG H5' H 4.210 0.020 . 42 16 4 DG H5'' H 4.210 0.020 . 43 16 4 DG H8 H 7.700 0.020 . 44 17 5 DC H1' H 6.060 0.020 . 45 17 5 DC H2' H 2.150 0.020 . 46 17 5 DC H2'' H 2.280 0.021 . 47 17 5 DC H3' H 4.810 0.020 . 48 17 5 DC H5 H 5.330 0.020 . 49 17 5 DC H6 H 7.380 0.020 . 50 18 6 4JA H1 H 3.860 0.020 . 51 18 6 4JA H2 H 2.950 0.020 . 52 18 6 4JA H2' H 2.280 0.020 . 53 18 6 4JA H2'' H 2.560 0.020 . 54 18 6 4JA H3 H 2.740 0.020 . 55 18 6 4JA H3' H 4.310 0.020 . 56 18 6 4JA H4 H 2.620 0.020 . 57 18 6 4JA H5 H 2.990 0.020 . 58 18 6 4JA H5' H 3.920 0.020 . 59 18 6 4JA H5'' H 3.920 0.020 . 60 18 6 4JA H61 H 0.710 0.020 . 61 18 6 4JA H62 H 0.710 0.020 . 62 18 6 4JA H63 H 0.710 0.020 . 63 19 7 DG H1' H 6.000 0.020 . 64 19 7 DG H2' H 2.840 0.020 . 65 19 7 DG H2'' H 2.760 0.020 . 66 19 7 DG H3' H 4.920 0.020 . 67 19 7 DG H4' H 4.330 0.020 . 68 19 7 DG H5' H 4.020 0.020 . 69 19 7 DG H5'' H 4.020 0.020 . 70 19 7 DG H8 H 7.980 0.020 . 71 20 8 DT H1' H 6.080 0.020 . 72 20 8 DT H2' H 2.190 0.020 . 73 20 8 DT H2'' H 2.540 0.020 . 74 20 8 DT H3 H 13.730 0.020 . 75 20 8 DT H3' H 4.890 0.020 . 76 20 8 DT H4' H 4.250 0.020 . 77 20 8 DT H5' H 4.110 0.020 . 78 20 8 DT H5'' H 4.190 0.020 . 79 20 8 DT H6 H 7.390 0.020 . 80 20 8 DT H71 H 1.360 0.020 . 81 20 8 DT H72 H 1.360 0.020 . 82 20 8 DT H73 H 1.360 0.020 . 83 21 9 DC H1' H 5.570 0.020 . 84 21 9 DC H2' H 2.200 0.020 . 85 21 9 DC H2'' H 2.480 0.020 . 86 21 9 DC H3' H 4.880 0.020 . 87 21 9 DC H5 H 5.700 0.020 . 88 21 9 DC H6 H 7.610 0.020 . 89 21 9 DC H41 H 6.960 0.020 . 90 21 9 DC H42 H 8.520 0.020 . 91 22 10 DA H1' H 6.290 0.020 . 92 22 10 DA H2 H 7.700 0.020 . 93 22 10 DA H2' H 2.730 0.020 . 94 22 10 DA H2'' H 2.970 0.020 . 95 22 10 DA H3' H 4.870 0.020 . 96 22 10 DA H4' H 4.460 0.020 . 97 22 10 DA H5' H 4.160 0.020 . 98 22 10 DA H5'' H 4.160 0.020 . 99 22 10 DA H8 H 8.400 0.020 . 100 22 10 DA H61 H 6.460 0.020 . 101 22 10 DA H62 H 7.850 0.020 . 102 23 11 DT H1' H 6.000 0.020 . 103 23 11 DT H2' H 2.030 0.020 . 104 23 11 DT H2'' H 2.472 0.020 . 105 23 11 DT H3 H 13.820 0.020 . 106 23 11 DT H3' H 4.860 0.020 . 107 23 11 DT H4' H 4.160 0.020 . 108 23 11 DT H6 H 7.250 0.020 . 109 23 11 DT H71 H 1.470 0.020 . 110 23 11 DT H72 H 1.470 0.020 . 111 23 11 DT H73 H 1.470 0.020 . 112 24 12 DC H1' H 6.260 0.020 . 113 24 12 DC H2' H 2.260 0.023 . 114 24 12 DC H2'' H 2.260 0.020 . 115 24 12 DC H3' H 4.590 0.009 . 116 24 12 DC H4' H 4.000 0.007 . 117 24 12 DC H5 H 5.650 0.020 . 118 24 12 DC H6 H 7.580 0.025 . stop_ save_