data_25890 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shift assignments for 45 nucleotide DNA dumbbell (model for single-strand break with one-nucleotide gap) ; _BMRB_accession_number 25890 _BMRB_flat_file_name bmr25890.str _Entry_type original _Submission_date 2015-10-08 _Accession_date 2015-10-08 _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 Neuhaus David . . 2 Eustermann Sebastian . . 3 Yang Ji-Chun . . 4 Wu Wing-Fung . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 340 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-07 update author 'update entry title, etc.' 2016-07-22 update BMRB 'update entry citation' 2015-11-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25888 'F1F2-DNA complex' 25889 'F1F2 free' 25891 'F1F2F3-DNA complex' 25892 'F1F2F3 free' 25893 'F3 free' 25894 'F1F2F3-WGR-DNA complex' 25895 'WGR free' stop_ _Original_release_date 2015-11-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of detection and signaling of DNA single-strand breaks by human PARP 1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26626479 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eustermann Sebastian . . 2 Wu Wing-Fung . . 3 Langelier Marie-France . . 4 Yang Ji-Chun . . 5 Easton Laura E. . 6 Riccio Amanda . . 7 Pascal John M. . 8 Neuhaus David . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_volume 60 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 742 _Page_last 754 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DNA free' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA (45-MER)' $DNA_(45-MER) 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_(45-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(45-MER) _Molecular_mass 13871.971 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 45 _Mol_residue_sequence ; GCTGGCTTCGTAAGAAGCCA GCTCGCGGTCAGCTTGCTGA CCGCG ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DT 4 DG 5 DG 6 DC 7 DT 8 DT 9 DC 10 DG 11 DT 12 DA 13 DA 14 DG 15 DA 16 DA 17 DG 18 DC 19 DC 20 DA 21 DG 22 DC 23 DT 24 DC 25 DG 26 DC 27 DG 28 DG 29 DT 30 DC 31 DA 32 DG 33 DC 34 DT 35 DT 36 DG 37 DC 38 DT 39 DG 40 DA 41 DC 42 DC 43 DG 44 DC 45 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 $DNA_(45-MER) . . . . . . 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_(45-MER) 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_free_DNA_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] ZnSO4 0.1 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_free_DNA_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] ZnSO4 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.28 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 2.4.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_av800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance I' _Field_strength 800 _Details . save_ save_av700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II+' _Field_strength 700 _Details . save_ save_dmx600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_drx500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $free_DNA_D2O save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $free_DNA_D2O save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $free_DNA_H2O save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $free_DNA_H2O 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' 0.05 . M pH 7.2 . pH pressure 1 . atm temperature 273 . 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' 0.05 . M pH 7.2 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.25 . M pH 7.2 . pH pressure 1 . atm temperature 273 . 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 TSP C 13 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 TSP H 1 'methyl protons' ppm 0.0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 TSP N 15 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118 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_free_DNA _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $free_DNA_D2O $free_DNA_H2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DNA (45-MER)' _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 6.054 0.02 1 2 1 1 DG H2' H 2.755 0.02 2 3 1 1 DG H2'' H 2.812 0.02 2 4 1 1 DG H3' H 4.972 0.02 1 5 1 1 DG H4' H 4.380 0.02 1 6 1 1 DG H5' H 3.910 0.02 2 7 1 1 DG H5'' H 3.988 0.02 2 8 1 1 DG H8 H 8.139 0.02 1 9 2 2 DC H1' H 6.101 0.02 1 10 2 2 DC H2' H 2.083 0.02 2 11 2 2 DC H2'' H 2.533 0.02 2 12 2 2 DC H3' H 4.847 0.02 1 13 2 2 DC H5 H 5.382 0.02 2 14 2 2 DC H6 H 7.503 0.02 2 15 2 2 DC H41 H 8.340 0.02 1 16 3 3 DT H1' H 5.714 0.02 1 17 3 3 DT H2' H 2.032 0.02 2 18 3 3 DT H2'' H 2.391 0.02 2 19 3 3 DT H3 H 14.024 0.02 1 20 3 3 DT H3' H 4.858 0.02 1 21 3 3 DT H6 H 7.310 0.02 1 22 3 3 DT H71 H 1.628 0.02 1 23 3 3 DT H72 H 1.628 0.02 1 24 3 3 DT H73 H 1.628 0.02 1 25 4 4 DG H1 H 12.915 0.02 1 26 4 4 DG H1' H 5.710 0.02 7 27 4 4 DG H2' H 2.675 0.02 2 28 4 4 DG H2'' H 2.777 0.02 2 29 4 4 DG H3' H 5.003 0.02 1 30 4 4 DG H4' H 4.364 0.02 1 31 4 4 DG H5' H 4.059 0.02 2 32 4 4 DG H5'' H 4.120 0.02 2 33 4 4 DG H8 H 7.864 0.02 1 34 4 4 DG H21 H 6.723 0.02 1 35 5 5 DG H1 H 12.934 0.02 1 36 5 5 DG H1' H 5.866 0.02 1 37 5 5 DG H2' H 2.572 0.02 2 38 5 5 DG H2'' H 2.692 0.02 2 39 5 5 DG H3' H 4.965 0.02 1 40 5 5 DG H4' H 4.404 0.02 1 41 5 5 DG H8 H 7.707 0.02 1 42 5 5 DG H21 H 6.176 0.02 1 43 6 6 DC H1' H 5.906 0.02 1 44 6 6 DC H2' H 2.127 0.02 2 45 6 6 DC H2'' H 2.535 0.02 2 46 6 6 DC H3' H 4.723 0.02 1 47 6 6 DC H5 H 5.242 0.02 1 48 6 6 DC H5' H 4.161 0.02 2 49 6 6 DC H5'' H 4.221 0.02 2 50 6 6 DC H6 H 7.367 0.02 1 51 6 6 DC H41 H 8.059 0.02 1 52 7 7 DT H1' H 6.040 0.02 1 53 7 7 DT H2' H 2.172 0.02 2 54 7 7 DT H2'' H 2.612 0.02 1 55 7 7 DT H3 H 14.097 0.02 1 56 7 7 DT H3' H 4.862 0.02 1 57 7 7 DT H5' H 4.107 0.02 2 58 7 7 DT H5'' H 4.190 0.02 2 59 7 7 DT H6 H 7.465 0.02 1 60 7 7 DT H71 H 1.596 0.02 1 61 7 7 DT H72 H 1.596 0.02 1 62 7 7 DT H73 H 1.596 0.02 1 63 8 8 DT H1' H 6.075 0.02 1 64 8 8 DT H2' H 1.978 0.02 2 65 8 8 DT H2'' H 2.419 0.02 2 66 8 8 DT H3 H 13.921 0.02 1 67 8 8 DT H3' H 4.857 0.02 1 68 8 8 DT H5' H 4.115 0.02 2 69 8 8 DT H5'' H 4.198 0.02 2 70 8 8 DT H6 H 7.410 0.02 1 71 8 8 DT H71 H 1.694 0.02 1 72 8 8 DT H72 H 1.694 0.02 1 73 8 8 DT H73 H 1.694 0.02 1 74 9 9 DC H1' H 6.007 0.02 1 75 9 9 DC H2' H 1.725 0.02 2 76 9 9 DC H2'' H 2.189 0.02 2 77 9 9 DC H3' H 4.819 0.02 1 78 9 9 DC H5 H 5.526 0.02 1 79 9 9 DC H6 H 7.283 0.02 1 80 9 9 DC H41 H 8.755 0.02 1 81 10 10 DG H1' H 5.833 0.02 1 82 10 10 DG H2' H 2.716 0.02 2 83 10 10 DG H2'' H 2.791 0.02 2 84 10 10 DG H3' H 5.085 0.02 1 85 10 10 DG H4' H 4.498 0.02 1 86 10 10 DG H5' H 4.195 0.02 2 87 10 10 DG H5'' H 4.160 0.02 2 88 10 10 DG H8 H 8.096 0.02 1 89 11 11 DT H1' H 6.041 0.02 1 90 11 11 DT H2' H 1.640 0.02 2 91 11 11 DT H2'' H 1.923 0.02 2 92 11 11 DT H3' H 4.422 0.02 1 93 11 11 DT H6 H 7.519 0.02 1 94 11 11 DT H71 H 1.834 0.02 1 95 11 11 DT H72 H 1.834 0.02 1 96 11 11 DT H73 H 1.834 0.02 1 97 12 12 DA H1' H 6.081 0.02 1 98 12 12 DA H2 H 7.836 0.02 1 99 12 12 DA H2' H 2.291 0.02 2 100 12 12 DA H2'' H 2.553 0.02 2 101 12 12 DA H3' H 4.707 0.02 1 102 12 12 DA H4' H 3.989 0.02 1 103 12 12 DA H8 H 7.995 0.02 1 104 13 13 DA H1' H 6.036 0.02 1 105 13 13 DA H2' H 2.327 0.02 2 106 13 13 DA H2'' H 2.556 0.02 2 107 13 13 DA H3' H 4.854 0.02 1 108 13 13 DA H8 H 7.936 0.02 1 109 14 14 DG H1 H 12.854 0.02 1 110 14 14 DG H1' H 4.808 0.02 1 111 14 14 DG H2' H 2.551 0.02 2 112 14 14 DG H2'' H 2.617 0.02 2 113 14 14 DG H3' H 4.922 0.02 1 114 14 14 DG H8 H 7.995 0.02 1 115 14 14 DG H21 H 7.122 0.02 1 116 15 15 DA H1' H 5.894 0.02 1 117 15 15 DA H2 H 7.370 0.02 1 118 15 15 DA H2' H 2.711 0.02 2 119 15 15 DA H2'' H 2.878 0.02 2 120 15 15 DA H3' H 5.085 0.02 1 121 15 15 DA H8 H 8.160 0.02 1 122 16 16 DA H1' H 6.003 0.02 1 123 16 16 DA H2 H 7.560 0.02 1 124 16 16 DA H2' H 2.618 0.02 2 125 16 16 DA H2'' H 2.833 0.02 2 126 16 16 DA H3' H 5.055 0.02 1 127 16 16 DA H8 H 8.053 0.02 1 128 17 17 DG H1 H 12.834 0.02 1 129 17 17 DG H1' H 5.709 0.02 1 130 17 17 DG H2' H 2.463 0.02 2 131 17 17 DG H2'' H 2.606 0.02 2 132 17 17 DG H3' H 4.931 0.02 1 133 17 17 DG H8 H 7.584 0.02 1 134 17 17 DG H21 H 6.496 0.02 1 135 18 18 DC H1' H 5.911 0.02 1 136 18 18 DC H2' H 2.022 0.02 2 137 18 18 DC H2'' H 2.435 0.02 2 138 18 18 DC H3' H 4.772 0.02 1 139 18 18 DC H5 H 5.158 0.02 1 140 18 18 DC H6 H 7.304 0.02 1 141 18 18 DC H41 H 8.088 0.02 1 142 19 19 DC H1' H 5.396 0.02 1 143 19 19 DC H2' H 2.002 0.02 2 144 19 19 DC H2'' H 2.328 0.02 2 145 19 19 DC H3' H 4.817 0.02 1 146 19 19 DC H5 H 5.549 0.02 1 147 19 19 DC H6 H 7.440 0.02 1 148 19 19 DC H41 H 8.480 0.02 1 149 20 20 DA H1' H 6.020 0.02 1 150 20 20 DA H2 H 7.703 0.02 1 151 20 20 DA H2' H 2.708 0.02 2 152 20 20 DA H2'' H 2.861 0.02 2 153 20 20 DA H3' H 5.037 0.02 1 154 20 20 DA H4' H 4.383 0.02 1 155 20 20 DA H8 H 8.183 0.02 1 156 21 21 DG H1 H 12.928 0.02 1 157 21 21 DG H1' H 5.732 0.02 1 158 21 21 DG H2' H 2.446 0.02 2 159 21 21 DG H2'' H 2.567 0.02 2 160 21 21 DG H3' H 4.927 0.02 1 161 21 21 DG H8 H 7.655 0.02 1 162 21 21 DG H21 H 6.673 0.02 1 163 22 22 DC H1' H 6.024 0.02 1 164 22 22 DC H2' H 2.070 0.02 2 165 22 22 DC H2'' H 2.340 0.02 2 166 22 22 DC H3' H 4.915 0.02 1 167 22 22 DC H5 H 5.275 0.02 1 168 22 22 DC H6 H 7.313 0.02 1 169 23 23 DT H1' H 6.017 0.02 1 170 23 23 DT H2' H 1.972 0.02 2 171 23 23 DT H2'' H 2.303 0.02 2 172 23 23 DT H3' H 4.702 0.02 1 173 23 23 DT H5'' H 4.184 0.02 1 174 23 23 DT H6 H 7.309 0.02 1 175 23 23 DT H71 H 1.569 0.02 1 176 23 23 DT H72 H 1.569 0.02 1 177 23 23 DT H73 H 1.569 0.02 1 178 24 24 DC H1' H 5.526 0.02 1 179 24 24 DC H2' H 2.130 0.02 2 180 24 24 DC H2'' H 2.368 0.02 2 181 24 24 DC H3' H 4.775 0.02 1 182 24 24 DC H5 H 5.877 0.02 1 183 24 24 DC H6 H 7.601 0.02 1 184 25 25 DG H1 H 13.077 0.02 1 185 25 25 DG H1' H 5.909 0.02 1 186 25 25 DG H2' H 2.656 0.02 2 187 25 25 DG H2'' H 2.728 0.02 2 188 25 25 DG H3' H 4.978 0.02 1 189 25 25 DG H8 H 7.925 0.02 1 190 25 25 DG H21 H 6.613 0.02 1 191 26 26 DC H1' H 5.756 0.02 1 192 26 26 DC H2' H 1.937 0.02 2 193 26 26 DC H2'' H 2.399 0.02 2 194 26 26 DC H3' H 4.857 0.02 1 195 26 26 DC H5 H 5.374 0.02 1 196 26 26 DC H6 H 7.301 0.02 1 197 26 26 DC H41 H 8.372 0.02 1 198 27 27 DG H1 H 13.059 0.02 1 199 27 27 DG H1' H 5.770 0.02 1 200 27 27 DG H2' H 2.711 0.02 2 201 27 27 DG H2'' H 2.800 0.02 2 202 27 27 DG H3' H 4.994 0.02 1 203 27 27 DG H4' H 4.369 0.02 1 204 27 27 DG H8 H 7.888 0.02 1 205 27 27 DG H21 H 6.694 0.02 1 206 28 28 DG H1 H 12.914 0.02 1 207 28 28 DG H1' H 5.954 0.02 1 208 28 28 DG H2' H 2.482 0.02 2 209 28 28 DG H2'' H 2.756 0.02 2 210 28 28 DG H3' H 4.862 0.02 1 211 28 28 DG H8 H 7.597 0.02 1 212 28 28 DG H21 H 6.482 0.02 1 213 29 29 DT H1' H 6.023 0.02 1 214 29 29 DT H2' H 2.070 0.02 2 215 29 29 DT H2'' H 2.500 0.02 2 216 29 29 DT H3 H 13.665 0.02 1 217 29 29 DT H3' H 4.858 0.02 1 218 29 29 DT H6 H 7.244 0.02 1 219 29 29 DT H71 H 1.301 0.02 1 220 29 29 DT H72 H 1.301 0.02 1 221 29 29 DT H73 H 1.301 0.02 1 222 30 30 DC H1' H 5.485 0.02 1 223 30 30 DC H2' H 2.020 0.02 2 224 30 30 DC H2'' H 2.346 0.02 2 225 30 30 DC H3' H 4.840 0.02 1 226 30 30 DC H5 H 5.670 0.02 1 227 30 30 DC H6 H 7.515 0.02 1 228 30 30 DC H41 H 8.550 0.02 1 229 31 31 DA H1' H 6.056 0.02 1 230 31 31 DA H2 H 7.703 0.02 1 231 31 31 DA H2' H 2.727 0.02 2 232 31 31 DA H2'' H 2.847 0.02 2 233 31 31 DA H3' H 5.050 0.02 1 234 31 31 DA H8 H 8.182 0.02 1 235 32 32 DG H1 H 12.880 0.02 1 236 32 32 DG H1' H 5.655 0.02 1 237 32 32 DG H2' H 2.405 0.02 2 238 32 32 DG H2'' H 2.616 0.02 2 239 32 32 DG H3' H 4.903 0.02 1 240 32 32 DG H8 H 7.601 0.02 1 241 32 32 DG H21 H 6.515 0.02 1 242 33 33 DC H1' H 6.122 0.02 1 243 33 33 DC H2' H 1.982 0.02 2 244 33 33 DC H2'' H 2.255 0.02 2 245 33 33 DC H3' H 4.758 0.02 1 246 33 33 DC H4' H 4.378 0.02 1 247 33 33 DC H5 H 5.354 0.02 1 248 33 33 DC H6 H 7.433 0.02 1 249 33 33 DC H41 H 8.193 0.02 1 250 34 34 DT H1' H 6.384 0.02 1 251 34 34 DT H2' H 1.939 0.02 2 252 34 34 DT H2'' H 2.262 0.02 2 253 34 34 DT H3' H 4.804 0.02 1 254 34 34 DT H4' H 4.374 0.02 1 255 34 34 DT H6 H 7.887 0.02 1 256 34 34 DT H71 H 2.015 0.02 1 257 34 34 DT H72 H 2.015 0.02 1 258 34 34 DT H73 H 2.015 0.02 1 259 35 35 DT H1' H 5.424 0.02 1 260 35 35 DT H2' H 1.774 0.02 2 261 35 35 DT H2'' H 2.067 0.02 2 262 35 35 DT H3' H 4.604 0.02 1 263 35 35 DT H5' H 3.815 0.02 1 264 35 35 DT H5'' H 3.934 0.02 1 265 35 35 DT H6 H 7.563 0.02 1 266 35 35 DT H71 H 1.328 0.02 1 267 35 35 DT H72 H 1.328 0.02 1 268 35 35 DT H73 H 1.328 0.02 1 269 36 36 DG H1' H 6.154 0.02 1 270 36 36 DG H2' H 2.759 0.02 2 271 36 36 DG H2'' H 3.007 0.02 2 272 36 36 DG H3' H 4.833 0.02 1 273 36 36 DG H8 H 7.943 0.02 1 274 36 36 DG H21 H 6.498 0.02 1 275 37 37 DC H1' H 6.250 0.02 1 276 37 37 DC H2' H 2.032 0.02 2 277 37 37 DC H2'' H 2.686 0.02 2 278 37 37 DC H3' H 4.751 0.02 1 279 37 37 DC H4' H 4.335 0.02 1 280 37 37 DC H5 H 5.374 0.02 1 281 37 37 DC H6 H 7.495 0.02 1 282 37 37 DC H41 H 8.284 0.02 1 283 38 38 DT H1' H 5.964 0.02 1 284 38 38 DT H2' H 1.990 0.02 2 285 38 38 DT H2'' H 2.407 0.02 2 286 38 38 DT H3 H 13.994 0.02 1 287 38 38 DT H3' H 4.914 0.02 1 288 38 38 DT H6 H 7.309 0.02 1 289 38 38 DT H71 H 1.645 0.02 1 290 38 38 DT H72 H 1.645 0.02 1 291 38 38 DT H73 H 1.645 0.02 1 292 39 39 DG H1 H 12.654 0.02 1 293 39 39 DG H1' H 5.535 0.02 1 294 39 39 DG H2' H 2.736 0.02 2 295 39 39 DG H2'' H 2.794 0.02 2 296 39 39 DG H3' H 5.032 0.02 1 297 39 39 DG H4' H 4.380 0.02 1 298 39 39 DG H8 H 7.944 0.02 1 299 39 39 DG H21 H 6.755 0.02 1 300 40 40 DA H1' H 6.238 0.02 1 301 40 40 DA H2 H 7.803 0.02 1 302 40 40 DA H2' H 2.675 0.02 2 303 40 40 DA H2'' H 2.911 0.02 2 304 40 40 DA H3' H 5.032 0.02 1 305 40 40 DA H4' H 4.481 0.02 1 306 40 40 DA H8 H 8.187 0.02 1 307 41 41 DC H1' H 5.796 0.02 1 308 41 41 DC H2' H 1.961 0.02 2 309 41 41 DC H2'' H 2.408 0.02 2 310 41 41 DC H3' H 4.761 0.02 1 311 41 41 DC H5 H 5.215 0.02 1 312 41 41 DC H6 H 7.216 0.02 1 313 41 41 DC H41 H 8.031 0.02 1 314 42 42 DC H1' H 5.605 0.02 1 315 42 42 DC H2' H 1.963 0.02 2 316 42 42 DC H2'' H 2.353 0.02 2 317 42 42 DC H3' H 4.822 0.02 1 318 42 42 DC H5 H 5.449 0.02 1 319 42 42 DC H6 H 7.360 0.02 1 320 42 42 DC H41 H 8.432 0.02 1 321 43 43 DG H1 H 12.985 0.02 1 322 43 43 DG H1' H 5.885 0.02 1 323 43 43 DG H2' H 2.631 0.02 2 324 43 43 DG H2'' H 2.713 0.02 2 325 43 43 DG H3' H 4.981 0.02 1 326 43 43 DG H8 H 7.892 0.02 1 327 43 43 DG H21 H 6.450 0.02 1 328 44 44 DC H1' H 5.801 0.02 1 329 44 44 DC H2' H 1.772 0.02 2 330 44 44 DC H2'' H 2.284 0.02 2 331 44 44 DC H3' H 4.803 0.02 1 332 44 44 DC H5 H 5.440 0.02 1 333 44 44 DC H6 H 7.286 0.02 1 334 44 44 DC H41 H 8.422 0.02 1 335 45 45 DG H1' H 6.134 0.02 1 336 45 45 DG H2' H 2.401 0.02 2 337 45 45 DG H2'' H 2.635 0.02 2 338 45 45 DG H3' H 4.681 0.02 1 339 45 45 DG H4' H 4.172 0.02 1 340 45 45 DG H8 H 7.917 0.02 1 stop_ save_