data_19158 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the d(GGGTTGGGTTTTGGGTGGG) quadruplex in sodium conditions ; _BMRB_accession_number 19158 _BMRB_flat_file_name bmr19158.str _Entry_type original _Submission_date 2013-04-10 _Accession_date 2013-04-10 _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 Karsisiotis 'Andreas Ioannis' . . 2 'Webba da Silva' Mateus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 349 "31P chemical shifts" 18 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-16 original author . stop_ _Original_release_date 2014-04-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'DNA quadruplex folding formalism--a tutorial on quadruplex topologies.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23791747 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Karsisiotis 'Andreas Ioannis' . . 2 'Webba da Silva' Christopher . . stop_ _Journal_abbreviation Methods _Journal_name_full 'Methods (San Diego, Calif.)' _Journal_volume 64 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 28 _Page_last 35 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DNA (5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3')' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA (5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3')' $DNA_(5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-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*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3') _Molecular_mass 6034.914 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence GGGTTGGGTTTTGGGTGGG loop_ _Residue_seq_code _Residue_label 1 DG 2 DG 3 DG 4 DT 5 DT 6 DG 7 DG 8 DG 9 DT 10 DT 11 DT 12 DT 13 DG 14 DG 15 DG 16 DT 17 DG 18 DG 19 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_(5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-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 _Details $DNA_(5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3') 'obtained from a vendor' . . . . . 'Eurogentec (Belgium)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_S026_(H2O) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DNA_(5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3') . mM 4 6 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' stop_ save_ save_S026_(D2O) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DNA_(5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*G)-3') . mM 4 6 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'VNMRS 500' _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 $S026_(H2O) save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $S026_(D2O) save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $S026_(D2O) save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $S026_(D2O) save_ save_2D_[1H-13C]_H1(C5)H8_JR_HMBC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H-13C] H1(C5)H8 JR HMBC' _Sample_label $S026_(H2O) save_ save_2D_[1H-31P]-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H-31P]-HSQC' _Sample_label $S026_(D2O) save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Exchangeable_protons_278K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25 . mM pH 7.8 . pH pressure 1 . atm temperature 278 . K stop_ save_ save_Non_exchangeable_protons_293K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25 . mM pH 7.8 . pH pressure 1 . atm temperature 293 . 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 external direct . 'separate tube (no insert) not similar to the experimental sample tube' . 1 DSS P 31 'methyl protons' ppm 0 external indirect . 'separate tube (no insert) not similar to the experimental sample tube' . 0.404808636 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_non_exchangeable_protons_293K _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D [1H-31P]-HSQC' stop_ loop_ _Sample_label $S026_(D2O) stop_ _Sample_conditions_label $Non_exchangeable_protons_293K _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DNA (5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*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 12.019 0.002 1 2 1 1 DG H1' H 5.771 0.003 1 3 1 1 DG H2' H 2.691 0.005 1 4 1 1 DG H2'' H 2.491 0.002 1 5 1 1 DG H3' H 4.913 0.002 1 6 1 1 DG H4' H 4.319 0.002 1 7 1 1 DG H5' H 3.987 0.005 1 8 1 1 DG H5'' H 3.832 0.002 1 9 1 1 DG H8 H 7.340 0.002 1 10 1 1 DG H21 H 10.859 0.003 1 11 1 1 DG H22 H 6.381 0.004 1 12 2 2 DG H1 H 11.899 0.004 1 13 2 2 DG H1' H 5.927 0.004 1 14 2 2 DG H2' H 2.494 0.000 1 15 2 2 DG H2'' H 2.191 0.003 1 16 2 2 DG H3' H 4.952 0.000 1 17 2 2 DG H4' H 4.348 0.004 1 18 2 2 DG H5' H 4.098 0.003 2 19 2 2 DG H8 H 7.644 0.002 1 20 3 3 DG H1' H 5.788 0.000 1 21 3 3 DG H2' H 2.587 0.004 1 22 3 3 DG H2'' H 2.499 0.004 1 23 3 3 DG H3' H 4.879 0.000 1 24 3 3 DG H4' H 4.424 0.000 1 25 3 3 DG H5' H 4.303 0.000 1 26 3 3 DG H5'' H 4.116 0.000 1 27 3 3 DG H8 H 8.006 0.001 1 28 4 4 DT H1' H 5.388 0.003 1 29 4 4 DT H2' H 1.960 0.001 1 30 4 4 DT H2'' H 1.866 0.000 1 31 4 4 DT H3' H 4.510 0.002 1 32 4 4 DT H4' H 3.723 0.001 1 33 4 4 DT H5' H 4.317 0.001 1 34 4 4 DT H5'' H 3.881 0.000 1 35 4 4 DT H6 H 7.214 0.001 1 36 4 4 DT H71 H 1.820 0.004 1 37 4 4 DT H72 H 1.820 0.004 1 38 4 4 DT H73 H 1.820 0.004 1 39 5 5 DT H1' H 5.430 0.002 1 40 5 5 DT H2' H 2.304 0.002 1 41 5 5 DT H2'' H 1.719 0.000 1 42 5 5 DT H3 H 6.649 0.003 1 43 5 5 DT H3' H 4.418 0.004 1 44 5 5 DT H4' H 3.620 0.001 1 45 5 5 DT H5' H 3.446 0.001 1 46 5 5 DT H5'' H 2.577 0.002 1 47 5 5 DT H6 H 6.788 0.002 1 48 5 5 DT H71 H 1.238 0.010 1 49 5 5 DT H72 H 1.238 0.010 1 50 5 5 DT H73 H 1.238 0.010 1 51 6 6 DG H1 H 12.248 0.002 1 52 6 6 DG H1' H 5.867 0.002 1 53 6 6 DG H2' H 2.764 0.002 1 54 6 6 DG H2'' H 2.569 0.002 1 55 6 6 DG H3' H 5.037 0.005 1 56 6 6 DG H4' H 4.146 0.001 1 57 6 6 DG H8 H 7.306 0.002 1 58 6 6 DG H21 H 9.785 0.002 1 59 6 6 DG H22 H 6.271 0.001 1 60 7 7 DG H1 H 11.011 0.002 1 61 7 7 DG H1' H 5.909 0.001 1 62 7 7 DG H2' H 3.134 0.003 1 63 7 7 DG H2'' H 2.595 0.000 1 64 7 7 DG H3' H 4.889 0.002 1 65 7 7 DG H4' H 4.281 0.001 1 66 7 7 DG H5' H 4.201 0.001 1 67 7 7 DG H5'' H 4.130 0.002 1 68 7 7 DG H8 H 7.479 0.002 1 69 7 7 DG H21 H 9.791 0.003 1 70 7 7 DG H22 H 6.811 0.019 1 71 8 8 DG H1 H 11.443 0.002 1 72 8 8 DG H1' H 5.901 0.001 1 73 8 8 DG H2' H 2.661 0.005 1 74 8 8 DG H2'' H 2.595 0.002 1 75 8 8 DG H3' H 4.935 0.000 1 76 8 8 DG H4' H 4.450 0.001 1 77 8 8 DG H5' H 4.356 0.000 1 78 8 8 DG H5'' H 4.045 0.003 1 79 8 8 DG H8 H 8.040 0.002 1 80 8 8 DG H21 H 9.614 0.002 1 81 9 9 DT H1' H 5.569 0.002 1 82 9 9 DT H2' H 2.169 0.002 1 83 9 9 DT H2'' H 1.444 0.002 1 84 9 9 DT H3' H 4.473 0.004 1 85 9 9 DT H4' H 3.978 0.006 1 86 9 9 DT H6 H 7.021 0.002 1 87 9 9 DT H71 H 1.744 0.001 1 88 9 9 DT H72 H 1.744 0.001 1 89 9 9 DT H73 H 1.744 0.001 1 90 10 10 DT H1' H 5.373 0.003 1 91 10 10 DT H2' H 2.050 0.000 1 92 10 10 DT H2'' H 1.855 0.001 1 93 10 10 DT H3' H 4.531 0.002 1 94 10 10 DT H4' H 3.444 0.001 1 95 10 10 DT H5' H 3.575 0.000 1 96 10 10 DT H5'' H 3.497 0.000 1 97 10 10 DT H6 H 7.237 0.001 1 98 10 10 DT H71 H 1.527 0.006 1 99 10 10 DT H72 H 1.527 0.006 1 100 10 10 DT H73 H 1.527 0.006 1 101 11 11 DT H1' H 5.430 0.001 1 102 11 11 DT H2' H 2.369 0.001 1 103 11 11 DT H2'' H 1.680 0.001 1 104 11 11 DT H3 H 7.090 0.004 1 105 11 11 DT H3' H 4.711 0.001 1 106 11 11 DT H4' H 4.474 0.003 1 107 11 11 DT H5' H 4.024 0.008 1 108 11 11 DT H5'' H 3.968 0.001 1 109 11 11 DT H6 H 7.179 0.002 1 110 11 11 DT H71 H 1.510 0.002 1 111 11 11 DT H72 H 1.510 0.002 1 112 11 11 DT H73 H 1.510 0.002 1 113 12 12 DT H1' H 6.306 0.002 1 114 12 12 DT H2' H 2.408 0.004 1 115 12 12 DT H2'' H 2.049 0.000 1 116 12 12 DT H3' H 4.543 0.001 1 117 12 12 DT H5' H 2.966 0.007 1 118 12 12 DT H5'' H 2.808 0.002 1 119 12 12 DT H6 H 7.580 0.001 1 120 12 12 DT H71 H 1.730 0.002 1 121 12 12 DT H72 H 1.730 0.002 1 122 12 12 DT H73 H 1.730 0.002 1 123 13 13 DG H1 H 12.072 0.002 1 124 13 13 DG H1' H 6.139 0.004 1 125 13 13 DG H2' H 3.501 0.004 1 126 13 13 DG H2'' H 3.042 0.002 1 127 13 13 DG H3' H 4.986 0.003 1 128 13 13 DG H5' H 4.490 0.002 1 129 13 13 DG H8 H 7.521 0.002 1 130 13 13 DG H21 H 9.720 0.000 1 131 13 13 DG H22 H 7.375 0.000 1 132 14 14 DG H1 H 11.905 0.002 1 133 14 14 DG H1' H 6.229 0.001 1 134 14 14 DG H2' H 2.770 0.003 1 135 14 14 DG H2'' H 2.445 0.001 1 136 14 14 DG H3' H 5.167 0.001 1 137 14 14 DG H4' H 4.377 0.002 1 138 14 14 DG H5' H 4.345 0.000 2 139 14 14 DG H8 H 7.831 0.002 1 140 14 14 DG H21 H 9.297 0.011 1 141 14 14 DG H22 H 6.870 0.000 1 142 15 15 DG H1' H 6.232 0.002 1 143 15 15 DG H2' H 3.053 0.002 1 144 15 15 DG H2'' H 2.459 0.007 1 145 15 15 DG H4' H 4.378 0.000 1 146 15 15 DG H5' H 4.269 0.000 2 147 15 15 DG H8 H 7.965 0.001 1 148 16 16 DT H1' H 5.976 0.002 1 149 16 16 DT H2' H 2.668 0.002 1 150 16 16 DT H2'' H 2.020 0.001 1 151 16 16 DT H3 H 9.834 0.002 1 152 16 16 DT H5' H 4.356 0.001 1 153 16 16 DT H5'' H 4.092 0.008 1 154 16 16 DT H6 H 7.075 0.003 1 155 16 16 DT H71 H 1.058 0.001 1 156 16 16 DT H72 H 1.058 0.001 1 157 16 16 DT H73 H 1.058 0.001 1 158 17 17 DG H1 H 11.556 0.003 1 159 17 17 DG H1' H 5.910 0.002 1 160 17 17 DG H2' H 3.361 0.002 1 161 17 17 DG H2'' H 2.808 0.003 1 162 17 17 DG H4' H 4.408 0.003 1 163 17 17 DG H5' H 4.102 0.000 1 164 17 17 DG H5'' H 4.066 0.003 1 165 17 17 DG H8 H 7.367 0.002 1 166 17 17 DG H21 H 9.615 0.003 1 167 17 17 DG H22 H 7.065 0.004 1 168 18 18 DG H1 H 11.741 0.003 1 169 18 18 DG H1' H 5.981 0.000 1 170 18 18 DG H2' H 2.148 0.001 2 171 18 18 DG H3' H 4.919 0.002 1 172 18 18 DG H8 H 7.866 0.002 1 173 19 19 DG H1 H 10.168 0.003 1 174 19 19 DG H1' H 6.003 0.002 1 175 19 19 DG H2' H 2.634 0.000 1 176 19 19 DG H2'' H 2.566 0.001 1 177 19 19 DG H3' H 4.804 0.000 1 178 19 19 DG H4' H 4.217 0.000 1 179 19 19 DG H5' H 4.167 0.001 1 180 19 19 DG H5'' H 4.121 0.000 1 181 19 19 DG H8 H 7.966 0.001 1 stop_ save_ save_assigned_chem_shift_list_exchangeable_protons_278K _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D [1H-13C] H1(C5)H8 JR HMBC' stop_ loop_ _Sample_label $S026_(H2O) stop_ _Sample_conditions_label $Exchangeable_protons_278K _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DNA (5'-D(*GP*GP*GP*TP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*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 5.811 0.002 1 2 1 1 DG H2' H 2.728 0.002 1 3 1 1 DG H2'' H 2.560 0.003 1 4 1 1 DG H3' H 4.963 0.002 1 5 1 1 DG H4' H 4.357 0.002 1 6 1 1 DG H5' H 4.027 0.002 1 7 1 1 DG H5'' H 3.877 0.006 1 8 1 1 DG H8 H 7.369 0.001 1 9 2 2 DG H1' H 5.989 0.002 1 10 2 2 DG H2' H 2.566 0.002 1 11 2 2 DG H2'' H 2.248 0.001 1 12 2 2 DG H3' H 5.001 0.002 1 13 2 2 DG H4' H 4.401 0.002 1 14 2 2 DG H5' H 4.141 0.002 2 15 2 2 DG H8 H 7.663 0.001 1 16 2 2 DG P P -4.450 0.001 1 17 3 3 DG H1' H 5.850 0.002 1 18 3 3 DG H2' H 2.646 0.002 1 19 3 3 DG H2'' H 2.521 0.003 1 20 3 3 DG H3' H 4.921 0.002 1 21 3 3 DG H4' H 4.461 0.004 1 22 3 3 DG H5' H 4.330 0.005 1 23 3 3 DG H5'' H 4.162 0.006 1 24 3 3 DG H8 H 8.023 0.001 1 25 3 3 DG P P -3.952 0.002 1 26 4 4 DT H1' H 5.455 0.004 1 27 4 4 DT H2' H 2.023 0.005 1 28 4 4 DT H2'' H 1.920 0.003 1 29 4 4 DT H3' H 4.558 0.003 1 30 4 4 DT H4' H 3.789 0.002 1 31 4 4 DT H5' H 4.350 0.004 1 32 4 4 DT H5'' H 3.928 0.005 1 33 4 4 DT H6 H 7.271 0.001 1 34 4 4 DT H71 H 1.867 0.002 1 35 4 4 DT H72 H 1.867 0.002 1 36 4 4 DT H73 H 1.867 0.002 1 37 4 4 DT P P -3.470 0.002 1 38 5 5 DT H1' H 5.498 0.003 1 39 5 5 DT H2' H 2.332 0.002 1 40 5 5 DT H2'' H 1.757 0.001 1 41 5 5 DT H3' H 4.467 0.003 1 42 5 5 DT H4' H 3.640 0.002 1 43 5 5 DT H5' H 3.499 0.005 1 44 5 5 DT H5'' H 2.634 0.006 1 45 5 5 DT H6 H 6.876 0.001 1 46 5 5 DT H71 H 1.274 0.002 1 47 5 5 DT H72 H 1.274 0.002 1 48 5 5 DT H73 H 1.274 0.002 1 49 5 5 DT P P -4.243 0.003 1 50 6 6 DG H1' H 5.906 0.001 1 51 6 6 DG H2' H 2.827 0.005 1 52 6 6 DG H2'' H 2.627 0.002 1 53 6 6 DG H3' H 5.079 0.003 1 54 6 6 DG H4' H 4.194 0.003 1 55 6 6 DG H5' H 4.354 0.006 1 56 6 6 DG H5'' H 3.987 0.002 1 57 6 6 DG H8 H 7.347 0.001 1 58 6 6 DG P P -4.871 0.003 1 59 7 7 DG H1' H 5.950 0.002 1 60 7 7 DG H2' H 3.161 0.001 1 61 7 7 DG H2'' H 2.654 0.002 1 62 7 7 DG H3' H 4.933 0.003 1 63 7 7 DG H4' H 4.329 0.005 1 64 7 7 DG H5' H 4.232 0.001 1 65 7 7 DG H5'' H 4.184 0.005 1 66 7 7 DG H8 H 7.539 0.001 1 67 7 7 DG P P -4.732 0.005 1 68 8 8 DG H1' H 5.951 0.003 1 69 8 8 DG H2' H 2.718 0.004 1 70 8 8 DG H2'' H 2.639 0.001 1 71 8 8 DG H3' H 4.991 0.002 1 72 8 8 DG H4' H 4.493 0.002 1 73 8 8 DG H5' H 4.397 0.009 1 74 8 8 DG H5'' H 4.089 0.002 1 75 8 8 DG H8 H 8.048 0.001 1 76 8 8 DG P P -4.232 0.003 1 77 9 9 DT H1' H 5.606 0.002 1 78 9 9 DT H2' H 2.232 0.002 1 79 9 9 DT H2'' H 1.525 0.002 1 80 9 9 DT H3' H 4.515 0.005 1 81 9 9 DT H4' H 4.034 0.002 1 82 9 9 DT H5' H 3.631 0.003 1 83 9 9 DT H5'' H 3.527 0.006 1 84 9 9 DT H6 H 7.076 0.001 1 85 9 9 DT H71 H 1.795 0.002 1 86 9 9 DT H72 H 1.795 0.002 1 87 9 9 DT H73 H 1.795 0.002 1 88 9 9 DT P P -3.895 0.003 1 89 10 10 DT H1' H 5.450 0.003 1 90 10 10 DT H2' H 2.078 0.000 1 91 10 10 DT H2'' H 1.912 0.004 1 92 10 10 DT H3' H 4.579 0.004 1 93 10 10 DT H4' H 3.510 0.002 1 94 10 10 DT H5' H 3.639 0.004 1 95 10 10 DT H5'' H 3.549 0.002 1 96 10 10 DT H6 H 7.283 0.001 1 97 10 10 DT H71 H 1.576 0.002 1 98 10 10 DT H72 H 1.576 0.002 1 99 10 10 DT H73 H 1.576 0.002 1 100 10 10 DT P P -4.089 0.001 1 101 11 11 DT H1' H 5.489 0.002 1 102 11 11 DT H2' H 2.419 0.003 1 103 11 11 DT H2'' H 1.757 0.007 1 104 11 11 DT H3' H 4.753 0.002 1 105 11 11 DT H4' H 4.493 0.003 1 106 11 11 DT H5' H 4.085 0.006 1 107 11 11 DT H5'' H 3.997 0.004 1 108 11 11 DT H6 H 7.227 0.001 1 109 11 11 DT H71 H 1.560 0.002 1 110 11 11 DT H72 H 1.560 0.002 1 111 11 11 DT H73 H 1.560 0.002 1 112 11 11 DT P P -4.562 0.001 1 113 12 12 DT H1' H 6.327 0.001 1 114 12 12 DT H2' H 2.463 0.001 1 115 12 12 DT H2'' H 2.099 0.002 1 116 12 12 DT H3' H 4.595 0.002 1 117 12 12 DT H4' H 3.091 0.003 1 118 12 12 DT H5' H 3.002 0.004 1 119 12 12 DT H5'' H 2.902 0.002 1 120 12 12 DT H6 H 7.640 0.001 1 121 12 12 DT H71 H 1.771 0.002 1 122 12 12 DT H72 H 1.771 0.002 1 123 12 12 DT H73 H 1.771 0.002 1 124 12 12 DT P P -3.192 0.003 1 125 13 13 DG H1' H 6.177 0.002 1 126 13 13 DG H2' H 3.547 0.001 1 127 13 13 DG H2'' H 3.088 0.002 1 128 13 13 DG H3' H 5.033 0.003 1 129 13 13 DG H4' H 4.900 0.003 1 130 13 13 DG H5' H 4.532 0.004 1 131 13 13 DG H5'' H 4.215 0.000 1 132 13 13 DG H8 H 7.549 0.001 1 133 13 13 DG P P -4.079 0.001 1 134 14 14 DG H1' H 6.283 0.003 1 135 14 14 DG H2' H 2.821 0.001 1 136 14 14 DG H2'' H 2.514 0.003 1 137 14 14 DG H3' H 5.218 0.002 1 138 14 14 DG H4' H 4.427 0.002 1 139 14 14 DG H5' H 4.391 0.002 2 140 14 14 DG H8 H 7.876 0.001 1 141 14 14 DG P P -4.394 0.000 1 142 15 15 DG H1' H 6.284 0.002 1 143 15 15 DG H2' H 3.102 0.003 1 144 15 15 DG H2'' H 2.517 0.002 1 145 15 15 DG H3' H 5.093 0.002 1 146 15 15 DG H4' H 4.433 0.002 1 147 15 15 DG H5' H 4.261 0.004 2 148 15 15 DG H8 H 8.018 0.001 1 149 15 15 DG P P -5.657 0.001 1 150 16 16 DT H1' H 6.042 0.002 1 151 16 16 DT H2' H 2.711 0.004 1 152 16 16 DT H2'' H 2.086 0.002 1 153 16 16 DT H3' H 4.989 0.002 1 154 16 16 DT H4' H 4.450 0.001 1 155 16 16 DT H5' H 4.404 0.003 1 156 16 16 DT H5'' H 4.148 0.004 1 157 16 16 DT H6 H 7.141 0.001 1 158 16 16 DT H71 H 1.118 0.002 1 159 16 16 DT H72 H 1.118 0.002 1 160 16 16 DT H73 H 1.118 0.002 1 161 16 16 DT P P -5.623 0.001 1 162 17 17 DG H1' H 5.952 0.001 1 163 17 17 DG H2' H 3.451 0.002 1 164 17 17 DG H2'' H 2.856 0.002 1 165 17 17 DG H3' H 4.998 0.004 1 166 17 17 DG H4' H 4.450 0.001 1 167 17 17 DG H5' H 4.164 0.003 1 168 17 17 DG H5'' H 4.098 0.006 1 169 17 17 DG H8 H 7.408 0.001 1 170 17 17 DG P P -4.915 0.003 1 171 18 18 DG H1' H 6.041 0.002 1 172 18 18 DG H2' H 2.256 0.002 2 173 18 18 DG H3' H 4.976 0.002 1 174 18 18 DG H4' H 4.331 0.002 1 175 18 18 DG H5' H 4.129 0.002 2 176 18 18 DG H8 H 7.912 0.002 1 177 18 18 DG P P -4.383 0.001 1 178 19 19 DG H1' H 6.092 0.001 1 179 19 19 DG H2' H 2.662 0.001 1 180 19 19 DG H2'' H 2.603 0.001 1 181 19 19 DG H3' H 4.831 0.000 1 182 19 19 DG H4' H 4.211 0.003 1 183 19 19 DG H5' H 4.314 0.003 1 184 19 19 DG H5'' H 4.171 0.001 1 185 19 19 DG H8 H 8.014 0.002 1 186 19 19 DG P P -4.463 0.001 1 stop_ save_