data_19571 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the d(GGGTTTTGGGTGGGTTTTGGG) quadruplex in sodium conditions. ; _BMRB_accession_number 19571 _BMRB_flat_file_name bmr19571.str _Entry_type original _Submission_date 2013-10-22 _Accession_date 2013-10-22 _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 Karsisiotis 'Andreas Ioannis' . . 2 'Webba da Silva' Mateus . . 3 Karsisiotis 'Andreas Ioannis' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 345 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-19 update BMRB 'update entry citation' 2014-10-20 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19572 'quadruplex d(TGGGTTTGGGTTGGGTTTGGG) in sodium conditions' stop_ _Original_release_date 2013-11-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Encoding canonical DNA quadruplex structure. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30182059 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dvorkin Scarlett A. . 2 Karsisiotis Andreas I. . 3 'Webba da Silva' Mateus . . stop_ _Journal_abbreviation 'Sci. Adv.' _Journal_name_full 'Science advances' _Journal_volume 4 _Journal_issue 8 _Journal_ISSN 2375-2548 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first eaat3007 _Page_last eaat3007 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'd(GGGTTTTGGGTGGGTTTTGGG) quadruplex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "DNA (5'-D(*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*GP*TP*TP*TP*TP*GP*GP*G)-3')" $DNA 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA _Molecular_mass 6643.305 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GGGTTTTGGGTGGGTTTTGG G ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DG 2 2 DG 3 3 DG 4 4 DT 5 5 DT 6 6 DT 7 7 DT 8 8 DG 9 9 DG 10 10 DG 11 11 DT 12 12 DG 13 13 DG 14 14 DG 15 15 DT 16 16 DT 17 17 DT 18 18 DT 19 19 DG 20 20 DG 21 21 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 . . . . . . 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Exchangeable_Protons_(278K) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA 2 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % '[U-100% 2H]' stop_ save_ save_Non_exchangeable_Protons_(293K) _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA 2 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' D2O 100 % '[U-100% 2H]' 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_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'VNMRS 500' _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 $Non_exchangeable_Protons_(293K) save_ save_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $Non_exchangeable_Protons_(293K) save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Non_exchangeable_Protons_(293K) save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Exchangeable_Protons_(278K) save_ save_2D_1H-31P_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P HSQC' _Sample_label $Non_exchangeable_Protons_(293K) save_ ####################### # Sample conditions # ####################### save_Exchangeable_Protons_(278K)_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 7.8 . pH pressure 1 . atm temperature 278 . K stop_ save_ save_Non_exchangeable_Protons_(293K)_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . 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 indirect . . . 1.00000000 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H NOESY' '2D 1H-31P HSQC' stop_ loop_ _Sample_label $Non_exchangeable_Protons_(293K) stop_ _Sample_conditions_label $Non_exchangeable_Protons_(293K)_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name "DNA (5'-D(*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*GP*TP*TP*TP*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 5.766 0.003 . 2 1 1 DG H2' H 2.894 0.001 . 3 1 1 DG H3' H 5.064 0.004 . 4 1 1 DG H4' H 4.308 0.007 . 5 1 1 DG H5' H 4.972 0.004 . 6 1 1 DG H5'' H 4.014 0.005 . 7 1 1 DG H8 H 7.253 0.002 . 8 2 2 DG H1' H 5.295 0.003 . 9 2 2 DG H2' H 2.514 0.004 . 10 2 2 DG H2'' H 2.294 0.002 . 11 2 2 DG H3' H 5.031 0.003 . 12 2 2 DG H4' H 4.146 0.002 . 13 2 2 DG H8 H 8.029 0.001 . 14 3 3 DG H1' H 6.141 0.003 . 15 3 3 DG H2' H 2.820 0.004 . 16 3 3 DG H2'' H 2.581 0.005 . 17 3 3 DG H3' H 4.940 0.004 . 18 3 3 DG H4' H 4.367 0.005 . 19 3 3 DG H5' H 4.063 0.003 . 20 3 3 DG H8 H 7.976 0.000 . 21 4 4 DT H1' H 5.614 0.004 . 22 4 4 DT H2' H 2.274 0.004 . 23 4 4 DT H2'' H 1.509 0.002 . 24 4 4 DT H3' H 4.503 0.004 . 25 4 4 DT H4' H 4.007 0.005 . 26 4 4 DT H6 H 7.073 0.002 . 27 4 4 DT H71 H 1.753 0.003 . 28 4 4 DT H72 H 1.753 0.003 . 29 4 4 DT H73 H 1.753 0.003 . 30 5 5 DT H1' H 5.431 0.004 . 31 5 5 DT H2' H 1.973 0.003 . 32 5 5 DT H2'' H 1.842 0.002 . 33 5 5 DT H3' H 4.500 0.003 . 34 5 5 DT H4' H 3.462 0.005 . 35 5 5 DT H5' H 3.601 0.004 . 36 5 5 DT H6 H 7.227 0.002 . 37 5 5 DT H71 H 1.557 0.002 . 38 5 5 DT H72 H 1.557 0.002 . 39 5 5 DT H73 H 1.557 0.002 . 40 6 6 DT H1' H 5.300 0.004 . 41 6 6 DT H2' H 2.290 0.005 . 42 6 6 DT H2'' H 1.703 0.009 . 43 6 6 DT H3' H 4.668 0.008 . 44 6 6 DT H4' H 4.359 0.004 . 45 6 6 DT H5' H 3.984 0.011 . 46 6 6 DT H5'' H 3.883 0.003 . 47 6 6 DT H6 H 7.082 0.001 . 48 6 6 DT H71 H 1.473 0.002 . 49 6 6 DT H72 H 1.473 0.002 . 50 6 6 DT H73 H 1.473 0.002 . 51 7 7 DT H1' H 6.236 0.008 . 52 7 7 DT H2' H 2.367 0.002 . 53 7 7 DT H2'' H 2.073 0.003 . 54 7 7 DT H3' H 4.524 0.005 . 55 7 7 DT H4' H 3.183 0.007 . 56 7 7 DT H5' H 3.014 0.003 . 57 7 7 DT H5'' H 2.790 0.003 . 58 7 7 DT H6 H 7.566 0.001 . 59 7 7 DT H71 H 1.660 0.002 . 60 7 7 DT H72 H 1.660 0.002 . 61 7 7 DT H73 H 1.660 0.002 . 62 8 8 DG H1' H 6.185 0.003 . 63 8 8 DG H2' H 3.382 0.005 . 64 8 8 DG H2'' H 3.020 0.003 . 65 8 8 DG H3' H 4.949 0.004 . 66 8 8 DG H4' H 4.448 0.002 . 67 8 8 DG H5' H 4.144 0.003 . 68 8 8 DG H5'' H 4.012 0.000 . 69 8 8 DG H8 H 7.292 0.001 . 70 9 9 DG H1' H 5.982 0.004 . 71 9 9 DG H2' H 3.227 0.003 . 72 9 9 DG H2'' H 2.864 0.002 . 73 9 9 DG H3' H 5.020 0.004 . 74 9 9 DG H4' H 4.443 0.005 . 75 9 9 DG H5' H 4.317 0.004 . 76 9 9 DG H8 H 7.395 0.002 . 77 10 10 DG H1' H 6.284 0.003 . 78 10 10 DG H2' H 2.663 0.003 . 79 10 10 DG H2'' H 2.447 0.002 . 80 10 10 DG H3' H 4.766 0.003 . 81 10 10 DG H4' H 4.298 0.004 . 82 10 10 DG H5' H 4.213 0.003 . 83 10 10 DG H8 H 8.199 0.001 . 84 11 11 DT H1' H 6.526 0.003 . 85 11 11 DT H2' H 2.793 0.003 . 86 11 11 DT H2'' H 2.422 0.001 . 87 11 11 DT H3' H 5.072 0.004 . 88 11 11 DT H4' H 4.382 0.001 . 89 11 11 DT H6 H 7.900 0.001 . 90 11 11 DT H71 H 2.003 0.000 . 91 11 11 DT H72 H 2.003 0.000 . 92 11 11 DT H73 H 2.003 0.000 . 93 12 12 DG H1' H 5.886 0.003 . 94 12 12 DG H2' H 3.298 0.006 . 95 12 12 DG H3' H 4.971 0.004 . 96 12 12 DG H4' H 4.306 0.005 . 97 12 12 DG H5' H 3.927 0.007 . 98 12 12 DG H5'' H 3.834 0.009 . 99 12 12 DG H8 H 7.175 0.003 . 100 13 13 DG H1' H 5.667 0.004 . 101 13 13 DG H2' H 2.508 0.005 . 102 13 13 DG H3' H 5.034 0.003 . 103 13 13 DG H4' H 4.140 0.003 . 104 13 13 DG H8 H 7.346 0.002 . 105 14 14 DG H1' H 5.911 0.003 . 106 14 14 DG H2' H 2.685 0.003 . 107 14 14 DG H2'' H 2.511 0.005 . 108 14 14 DG H3' H 4.929 0.003 . 109 14 14 DG H4' H 4.439 0.004 . 110 14 14 DG H8 H 7.944 0.001 . 111 15 15 DT H1' H 5.494 0.005 . 112 15 15 DT H2' H 2.143 0.005 . 113 15 15 DT H2'' H 1.365 0.001 . 114 15 15 DT H3' H 4.465 0.005 . 115 15 15 DT H4' H 3.898 0.006 . 116 15 15 DT H5' H 4.322 0.005 . 117 15 15 DT H5'' H 4.036 0.004 . 118 15 15 DT H6 H 6.931 0.002 . 119 15 15 DT H71 H 1.685 0.004 . 120 15 15 DT H72 H 1.685 0.004 . 121 15 15 DT H73 H 1.685 0.004 . 122 16 16 DT H1' H 5.397 0.004 . 123 16 16 DT H2' H 2.001 0.004 . 124 16 16 DT H2'' H 1.859 0.004 . 125 16 16 DT H3' H 4.508 0.003 . 126 16 16 DT H4' H 3.364 0.004 . 127 16 16 DT H5' H 3.541 0.004 . 128 16 16 DT H5'' H 3.478 0.004 . 129 16 16 DT H6 H 7.197 0.001 . 130 16 16 DT H71 H 1.536 0.001 . 131 16 16 DT H72 H 1.536 0.001 . 132 16 16 DT H73 H 1.536 0.001 . 133 17 17 DT H1' H 5.481 0.003 . 134 17 17 DT H2' H 2.297 0.004 . 135 17 17 DT H2'' H 1.672 0.010 . 136 17 17 DT H3' H 4.655 0.005 . 137 17 17 DT H4' H 4.479 0.001 . 138 17 17 DT H5' H 4.035 0.005 . 139 17 17 DT H5'' H 3.934 0.003 . 140 17 17 DT H6 H 7.055 0.002 . 141 17 17 DT H71 H 1.425 0.003 . 142 17 17 DT H72 H 1.425 0.003 . 143 17 17 DT H73 H 1.425 0.003 . 144 18 18 DT H1' H 6.214 0.005 . 145 18 18 DT H2' H 2.362 0.004 . 146 18 18 DT H2'' H 2.080 0.003 . 147 18 18 DT H3' H 4.538 0.003 . 148 18 18 DT H4' H 3.175 0.003 . 149 18 18 DT H5' H 2.870 0.005 . 150 18 18 DT H5'' H 2.773 0.001 . 151 18 18 DT H6 H 7.610 0.000 . 152 18 18 DT H71 H 1.686 0.006 . 153 18 18 DT H72 H 1.686 0.006 . 154 18 18 DT H73 H 1.686 0.006 . 155 19 19 DG H1' H 6.220 0.003 . 156 19 19 DG H2' H 3.579 0.003 . 157 19 19 DG H2'' H 3.033 0.007 . 158 19 19 DG H3' H 4.930 0.003 . 159 19 19 DG H4' H 4.728 0.004 . 160 19 19 DG H5' H 4.138 0.007 . 161 19 19 DG H8 H 7.528 0.002 . 162 20 20 DG H1' H 6.211 0.004 . 163 20 20 DG H2' H 2.923 0.004 . 164 20 20 DG H2'' H 2.565 0.002 . 165 20 20 DG H3' H 5.087 0.004 . 166 20 20 DG H4' H 4.585 0.003 . 167 20 20 DG H5' H 4.385 0.001 . 168 20 20 DG H5'' H 4.288 0.002 . 169 20 20 DG H8 H 7.888 0.000 . 170 21 21 DG H1' H 6.628 0.005 . 171 21 21 DG H2' H 2.827 0.003 . 172 21 21 DG H2'' H 2.736 0.002 . 173 21 21 DG H3' H 5.174 0.003 . 174 21 21 DG H4' H 4.517 0.012 . 175 21 21 DG H5' H 4.378 0.003 . 176 21 21 DG H8 H 7.935 0.001 . stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $Exchangeable_Protons_(278K) stop_ _Sample_conditions_label $Exchangeable_Protons_(278K)_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name "DNA (5'-D(*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*TP*GP*GP*GP*TP*TP*TP*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 11.736 0.001 . 2 1 1 DG H1' H 5.743 0.002 . 3 1 1 DG H2' H 2.859 0.007 . 4 1 1 DG H4' H 4.284 0.002 . 5 1 1 DG H8 H 7.258 0.002 . 6 1 1 DG H21 H 10.184 0.003 . 7 1 1 DG H22 H 6.215 0.001 . 8 2 2 DG H1 H 11.686 0.002 . 9 2 2 DG H1' H 5.244 0.002 . 10 2 2 DG H2' H 2.500 0.001 . 11 2 2 DG H2'' H 2.249 0.002 . 12 2 2 DG H4' H 4.117 0.001 . 13 2 2 DG H8 H 8.040 0.002 . 14 3 3 DG H1 H 11.514 0.002 . 15 3 3 DG H1' H 6.109 0.000 . 16 3 3 DG H2' H 2.787 0.001 . 17 3 3 DG H2'' H 2.551 0.001 . 18 3 3 DG H8 H 7.982 0.001 . 19 4 4 DT H1' H 5.578 0.001 . 20 4 4 DT H2' H 2.224 0.002 . 21 4 4 DT H6 H 7.038 0.002 . 22 4 4 DT H71 H 1.721 0.000 . 23 4 4 DT H72 H 1.721 0.000 . 24 4 4 DT H73 H 1.721 0.000 . 25 5 5 DT H1' H 5.358 0.001 . 26 5 5 DT H2' H 1.979 0.000 . 27 5 5 DT H2'' H 1.824 0.000 . 28 5 5 DT H3' H 4.485 0.003 . 29 5 5 DT H5' H 3.565 0.000 . 30 5 5 DT H5'' H 3.402 0.002 . 31 5 5 DT H6 H 7.202 0.001 . 32 5 5 DT H71 H 1.503 0.002 . 33 5 5 DT H72 H 1.503 0.002 . 34 5 5 DT H73 H 1.503 0.002 . 35 6 6 DT H1' H 5.233 0.000 . 36 6 6 DT H3 H 9.841 0.005 . 37 6 6 DT H3' H 4.657 0.000 . 38 6 6 DT H4' H 4.379 0.000 . 39 6 6 DT H5' H 3.952 0.008 . 40 6 6 DT H5'' H 3.903 0.000 . 41 6 6 DT H6 H 7.040 0.002 . 42 6 6 DT H71 H 1.439 0.001 . 43 6 6 DT H72 H 1.439 0.001 . 44 6 6 DT H73 H 1.439 0.001 . 45 7 7 DT H1' H 6.239 0.000 . 46 7 7 DT H2' H 2.346 0.000 . 47 7 7 DT H2'' H 2.041 0.000 . 48 7 7 DT H3' H 4.487 0.000 . 49 7 7 DT H4' H 3.081 0.004 . 50 7 7 DT H5' H 2.923 0.008 . 51 7 7 DT H5'' H 2.731 0.002 . 52 7 7 DT H6 H 7.542 0.001 . 53 7 7 DT H71 H 1.654 0.003 . 54 7 7 DT H72 H 1.654 0.003 . 55 7 7 DT H73 H 1.654 0.003 . 56 8 8 DG H1 H 12.197 0.002 . 57 8 8 DG H1' H 6.176 0.005 . 58 8 8 DG H2' H 3.380 0.006 . 59 8 8 DG H2'' H 3.004 0.002 . 60 8 8 DG H4' H 4.419 0.000 . 61 8 8 DG H8 H 7.277 0.001 . 62 8 8 DG H21 H 8.842 0.000 . 63 8 8 DG H22 H 6.857 0.000 . 64 9 9 DG H1 H 11.119 0.003 . 65 9 9 DG H1' H 5.969 0.001 . 66 9 9 DG H2' H 3.178 0.006 . 67 9 9 DG H2'' H 2.842 0.010 . 68 9 9 DG H3' H 4.987 0.000 . 69 9 9 DG H4' H 4.423 0.001 . 70 9 9 DG H5' H 4.298 0.006 . 71 9 9 DG H8 H 7.376 0.002 . 72 9 9 DG H21 H 9.395 0.005 . 73 9 9 DG H22 H 6.776 0.004 . 74 10 10 DG H1 H 11.574 0.003 . 75 10 10 DG H1' H 6.251 0.006 . 76 10 10 DG H2' H 2.639 0.000 . 77 10 10 DG H2'' H 2.408 0.000 . 78 10 10 DG H3' H 4.748 0.000 . 79 10 10 DG H4' H 4.280 0.002 . 80 10 10 DG H5' H 4.183 0.003 . 81 10 10 DG H8 H 8.222 0.002 . 82 11 11 DT H1' H 6.514 0.000 . 83 11 11 DT H2' H 2.764 0.000 . 84 11 11 DT H2'' H 2.387 0.000 . 85 11 11 DT H4' H 4.354 0.000 . 86 11 11 DT H6 H 7.871 0.000 . 87 11 11 DT H71 H 1.973 0.000 . 88 11 11 DT H72 H 1.973 0.000 . 89 11 11 DT H73 H 1.973 0.000 . 90 12 12 DG H1 H 11.590 0.002 . 91 12 12 DG H1' H 5.892 0.000 . 92 12 12 DG H2' H 3.262 0.001 . 93 12 12 DG H4' H 4.302 0.000 . 94 12 12 DG H8 H 7.197 0.002 . 95 12 12 DG H21 H 10.822 0.005 . 96 12 12 DG H22 H 5.968 0.002 . 97 13 13 DG H1 H 11.669 0.002 . 98 13 13 DG H1' H 5.656 0.000 . 99 13 13 DG H4' H 4.107 0.000 . 100 13 13 DG H8 H 7.321 0.002 . 101 14 14 DG H1 H 11.619 0.003 . 102 14 14 DG H1' H 5.880 0.000 . 103 14 14 DG H2' H 2.654 0.000 . 104 14 14 DG H2'' H 2.469 0.013 . 105 14 14 DG H8 H 7.976 0.002 . 106 15 15 DT H1' H 5.476 0.001 . 107 15 15 DT H2' H 2.105 0.004 . 108 15 15 DT H2'' H 1.310 0.002 . 109 15 15 DT H3' H 4.436 0.000 . 110 15 15 DT H5' H 4.302 0.000 . 111 15 15 DT H6 H 6.910 0.001 . 112 15 15 DT H71 H 1.646 0.005 . 113 15 15 DT H72 H 1.646 0.005 . 114 15 15 DT H73 H 1.646 0.005 . 115 16 16 DT H1' H 5.338 0.003 . 116 16 16 DT H2' H 1.986 0.000 . 117 16 16 DT H2'' H 1.825 0.000 . 118 16 16 DT H3' H 4.490 0.000 . 119 16 16 DT H6 H 7.173 0.001 . 120 16 16 DT H71 H 1.496 0.001 . 121 16 16 DT H72 H 1.496 0.001 . 122 16 16 DT H73 H 1.496 0.001 . 123 17 17 DT H1' H 5.452 0.001 . 124 17 17 DT H2' H 2.275 0.004 . 125 17 17 DT H3 H 9.896 0.008 . 126 17 17 DT H3' H 4.638 0.000 . 127 17 17 DT H5' H 3.994 0.003 . 128 17 17 DT H5'' H 3.920 0.000 . 129 17 17 DT H6 H 7.025 0.003 . 130 17 17 DT H71 H 1.393 0.001 . 131 17 17 DT H72 H 1.393 0.001 . 132 17 17 DT H73 H 1.393 0.001 . 133 18 18 DT H1' H 6.222 0.000 . 134 18 18 DT H2' H 2.333 0.000 . 135 18 18 DT H2'' H 2.057 0.000 . 136 18 18 DT H3' H 4.513 0.000 . 137 18 18 DT H4' H 3.115 0.002 . 138 18 18 DT H5' H 2.803 0.005 . 139 18 18 DT H5'' H 2.725 0.008 . 140 18 18 DT H6 H 7.596 0.001 . 141 18 18 DT H71 H 1.672 0.002 . 142 18 18 DT H72 H 1.672 0.002 . 143 18 18 DT H73 H 1.672 0.002 . 144 19 19 DG H1 H 11.751 0.002 . 145 19 19 DG H1' H 6.209 0.000 . 146 19 19 DG H2' H 3.563 0.002 . 147 19 19 DG H2'' H 3.002 0.000 . 148 19 19 DG H8 H 7.512 0.003 . 149 19 19 DG H21 H 9.549 0.000 . 150 19 19 DG H22 H 7.299 0.000 . 151 20 20 DG H1 H 11.565 0.002 . 152 20 20 DG H1' H 6.198 0.003 . 153 20 20 DG H2' H 2.917 0.001 . 154 20 20 DG H2'' H 2.542 0.001 . 155 20 20 DG H4' H 4.563 0.000 . 156 20 20 DG H5' H 4.359 0.002 . 157 20 20 DG H5'' H 4.265 0.000 . 158 20 20 DG H8 H 7.903 0.003 . 159 20 20 DG H21 H 9.434 0.001 . 160 20 20 DG H22 H 6.722 0.003 . 161 21 21 DG H1 H 11.086 0.003 . 162 21 21 DG H1' H 6.188 0.000 . 163 21 21 DG H2' H 2.793 0.000 . 164 21 21 DG H2'' H 2.709 0.000 . 165 21 21 DG H4' H 4.519 0.002 . 166 21 21 DG H5' H 4.347 0.000 . 167 21 21 DG H8 H 7.915 0.002 . 168 21 21 DG H21 H 9.082 0.000 . 169 21 21 DG H22 H 6.615 0.008 . stop_ save_