data_19159 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the d(GGGGTTGGGGTTTTGGGGAAGGGG) quadruplex in sodium conditions ; _BMRB_accession_number 19159 _BMRB_flat_file_name bmr19159.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" 428 "31P chemical shifts" 22 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 'd(GGGGTTGGGGTTTTGGGGAAGGGG) quadruplex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA (5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3')' $DNA_(5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*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*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*GP*GP*GP*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3') _Molecular_mass 7673.969 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; GGGGTTGGGGTTTTGGGGAA GGGG ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DG 3 DG 4 DG 5 DT 6 DT 7 DG 8 DG 9 DG 10 DG 11 DT 12 DT 13 DT 14 DT 15 DG 16 DG 17 DG 18 DG 19 DA 20 DA 21 DG 22 DG 23 DG 24 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*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*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*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3') 'obtained from a vendor' . . . . . 'Eurogentec (Belgium)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_S027(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*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*GP*GP*G)-3') . mM 4 6 'natural abundance' 'sodium phosphate' 20 mM . . 'natural abundance' stop_ save_ save_S027(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*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*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 $S027(H2O) save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $S027(D2O) save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $S027(D2O) save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $S027(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 $S027(H2O) save_ save_2D_[1H-31P]-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H-31P]-HSQC' _Sample_label $S027(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) similar to the experimental sample tube' . 1 DSS P 31 'methyl protons' ppm 0 external indirect . . . 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 $S027(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*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*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 5.738 0.002 1 2 1 1 DG H2' H 2.388 0.005 1 3 1 1 DG H2'' H 2.785 0.007 1 4 1 1 DG H3' H 4.858 0.002 1 5 1 1 DG H4' H 4.281 0.002 1 6 1 1 DG H5' H 3.910 0.004 1 7 1 1 DG H5'' H 3.789 0.005 1 8 1 1 DG H8 H 7.308 0.002 1 9 2 2 DG H1' H 5.698 0.001 1 10 2 2 DG H2' H 2.531 0.003 1 11 2 2 DG H2'' H 2.812 0.008 1 12 2 2 DG H3' H 5.071 0.001 1 13 2 2 DG H4' H 4.227 0.006 1 14 2 2 DG H5' H 4.127 0.005 1 15 2 2 DG H5'' H 4.148 0.003 1 16 2 2 DG H8 H 7.908 0.000 1 17 2 2 DG P P -4.016 0.001 1 18 3 3 DG H1' H 5.863 0.003 1 19 3 3 DG H2' H 2.745 0.004 1 20 3 3 DG H2'' H 2.482 0.003 1 21 3 3 DG H3' H 4.903 0.003 1 22 3 3 DG H4' H 4.257 0.002 1 23 3 3 DG H5' H 4.053 0.002 2 24 3 3 DG H8 H 7.572 0.001 1 25 3 3 DG P P -3.425 0.001 1 26 4 4 DG H1' H 5.768 0.002 1 27 4 4 DG H2' H 2.568 0.003 2 28 4 4 DG H3' H 4.881 0.002 1 29 4 4 DG H4' H 4.490 0.002 1 30 4 4 DG H5' H 4.062 0.005 2 31 4 4 DG H8 H 8.008 0.001 1 32 4 4 DG P P -4.171 0.001 1 33 5 5 DT H1' H 5.767 0.002 1 34 5 5 DT H2' H 2.310 0.010 1 35 5 5 DT H2'' H 1.866 0.004 1 36 5 5 DT H3' H 4.699 0.003 1 37 5 5 DT H4' H 4.315 0.004 1 38 5 5 DT H5' H 4.270 0.003 1 39 5 5 DT H5'' H 4.042 0.006 1 40 5 5 DT H6 H 7.770 0.001 1 41 5 5 DT H71 H 2.008 0.001 1 42 5 5 DT H72 H 2.008 0.001 1 43 5 5 DT H73 H 2.008 0.001 1 44 5 5 DT P P -3.762 0.000 1 45 6 6 DT H1' H 5.699 0.001 1 46 6 6 DT H2' H 1.722 0.008 1 47 6 6 DT H2'' H 1.856 0.006 1 48 6 6 DT H3' H 4.298 0.002 1 49 6 6 DT H4' H 2.369 0.002 1 50 6 6 DT H5' H 3.595 0.003 1 51 6 6 DT H5'' H 3.301 0.003 1 52 6 6 DT H6 H 7.084 0.002 1 53 6 6 DT H71 H 1.215 0.001 1 54 6 6 DT H72 H 1.215 0.001 1 55 6 6 DT H73 H 1.215 0.001 1 56 6 6 DT P P -5.209 0.000 1 57 7 7 DG H1' H 5.990 0.002 1 58 7 7 DG H2' H 3.532 0.003 1 59 7 7 DG H2'' H 2.707 0.003 1 60 7 7 DG H3' H 4.758 0.002 1 61 7 7 DG H4' H 4.589 0.003 1 62 7 7 DG H5' H 4.283 0.003 1 63 7 7 DG H5'' H 3.865 0.004 1 64 7 7 DG H8 H 7.272 0.001 1 65 7 7 DG P P -3.824 0.002 1 66 8 8 DG H1' H 5.857 0.001 1 67 8 8 DG H2' H 2.751 0.001 1 68 8 8 DG H2'' H 3.053 0.004 1 69 8 8 DG H3' H 5.084 0.002 1 70 8 8 DG H4' H 4.318 0.002 1 71 8 8 DG H5' H 4.202 0.006 2 72 8 8 DG H8 H 8.054 0.001 1 73 8 8 DG P P -4.270 0.000 1 74 9 9 DG H1' H 5.951 0.002 1 75 9 9 DG H2' H 2.891 0.002 1 76 9 9 DG H2'' H 2.625 0.007 1 77 9 9 DG H3' H 5.040 0.001 1 78 9 9 DG H4' H 4.354 0.003 1 79 9 9 DG H5' H 4.193 0.008 2 80 9 9 DG H8 H 7.546 0.001 1 81 9 9 DG P P -3.889 0.001 1 82 10 10 DG H1' H 5.903 0.001 1 83 10 10 DG H2' H 2.588 0.003 1 84 10 10 DG H2'' H 2.713 0.003 1 85 10 10 DG H3' H 4.968 0.002 1 86 10 10 DG H4' H 4.485 0.003 1 87 10 10 DG H5' H 4.038 0.004 2 88 10 10 DG H8 H 8.021 0.000 1 89 10 10 DG P P -3.996 0.001 1 90 11 11 DT H1' H 5.377 0.001 1 91 11 11 DT H2' H 1.300 0.003 1 92 11 11 DT H2'' H 2.071 0.003 1 93 11 11 DT H3' H 4.450 0.003 1 94 11 11 DT H4' H 3.851 0.001 1 95 11 11 DT H5' H 3.790 0.000 1 96 11 11 DT H5'' H 3.931 0.001 1 97 11 11 DT H6 H 6.971 0.002 1 98 11 11 DT H71 H 1.751 0.002 1 99 11 11 DT H72 H 1.751 0.002 1 100 11 11 DT H73 H 1.751 0.002 1 101 11 11 DT P P -4.529 0.001 1 102 12 12 DT H1' H 5.325 0.002 1 103 12 12 DT H2' H 2.089 0.005 1 104 12 12 DT H2'' H 1.886 0.004 1 105 12 12 DT H3' H 4.539 0.002 1 106 12 12 DT H4' H 3.463 0.002 1 107 12 12 DT H5' H 3.554 0.003 1 108 12 12 DT H5'' H 3.391 0.002 1 109 12 12 DT H6 H 7.219 0.001 1 110 12 12 DT H71 H 1.538 0.002 1 111 12 12 DT H72 H 1.538 0.002 1 112 12 12 DT H73 H 1.538 0.002 1 113 12 12 DT P P -4.337 0.001 1 114 13 13 DT H1' H 5.407 0.001 1 115 13 13 DT H2' H 1.602 0.003 1 116 13 13 DT H2'' H 2.202 0.004 1 117 13 13 DT H3' H 4.670 0.002 1 118 13 13 DT H4' H 4.447 0.002 1 119 13 13 DT H5' H 4.069 0.005 1 120 13 13 DT H5'' H 3.932 0.003 1 121 13 13 DT H6 H 7.113 0.000 1 122 13 13 DT H71 H 1.465 0.001 1 123 13 13 DT H72 H 1.465 0.001 1 124 13 13 DT H73 H 1.465 0.001 1 125 13 13 DT P P -3.866 0.001 1 126 14 14 DT H1' H 6.252 0.001 1 127 14 14 DT H2' H 2.066 0.003 1 128 14 14 DT H2'' H 2.381 0.004 1 129 14 14 DT H3' H 4.558 0.001 1 130 14 14 DT H4' H 3.162 0.002 1 131 14 14 DT H5' H 2.639 0.002 1 132 14 14 DT H5'' H 2.879 0.004 1 133 14 14 DT H6 H 7.621 0.001 1 134 14 14 DT H71 H 1.706 0.001 1 135 14 14 DT H72 H 1.706 0.001 1 136 14 14 DT H73 H 1.706 0.001 1 137 14 14 DT P P -5.343 0.000 1 138 15 15 DG H1' H 6.220 0.002 1 139 15 15 DG H2' H 3.557 0.007 1 140 15 15 DG H2'' H 2.878 0.004 1 141 15 15 DG H3' H 4.943 0.002 1 142 15 15 DG H4' H 4.717 0.007 1 143 15 15 DG H5' H 4.496 0.001 1 144 15 15 DG H5'' H 4.142 0.004 1 145 15 15 DG H8 H 7.597 0.001 1 146 15 15 DG P P -3.984 0.001 1 147 16 16 DG H1' H 6.232 0.002 1 148 16 16 DG H2' H 2.572 0.002 1 149 16 16 DG H2'' H 2.753 0.003 1 150 16 16 DG H3' H 5.057 0.003 1 151 16 16 DG H4' H 4.516 0.002 1 152 16 16 DG H5' H 4.328 0.003 2 153 16 16 DG H8 H 7.215 0.001 1 154 17 17 DG H1' H 5.933 0.003 1 155 17 17 DG H2' H 3.176 0.002 1 156 17 17 DG H2'' H 2.433 0.003 1 157 17 17 DG H3' H 5.080 0.002 1 158 17 17 DG H4' H 4.485 0.002 1 159 17 17 DG H5' H 4.056 0.002 1 160 17 17 DG H5'' H 4.325 0.003 1 161 17 17 DG H8 H 7.330 0.001 1 162 17 17 DG P P -4.057 0.001 1 163 18 18 DG H1' H 6.122 0.001 1 164 18 18 DG H2' H 2.959 0.002 1 165 18 18 DG H2'' H 2.714 0.003 1 166 18 18 DG H3' H 5.124 0.001 1 167 18 18 DG H4' H 4.457 0.004 1 168 18 18 DG H5' H 4.109 0.006 1 169 18 18 DG H5'' H 4.252 0.005 1 170 18 18 DG H8 H 7.717 0.001 1 171 18 18 DG P P -3.730 0.000 1 172 19 19 DA H1' H 6.419 0.001 1 173 19 19 DA H2 H 7.766 0.002 1 174 19 19 DA H2' H 2.801 0.010 1 175 19 19 DA H2'' H 2.951 0.002 1 176 19 19 DA H3' H 5.196 0.003 1 177 19 19 DA H4' H 4.528 0.006 1 178 19 19 DA H5' H 4.366 0.008 1 179 19 19 DA H5'' H 4.336 0.004 1 180 19 19 DA H8 H 8.486 0.001 1 181 19 19 DA P P -2.153 0.001 1 182 20 20 DA H1' H 6.263 0.004 1 183 20 20 DA H2 H 7.912 0.000 1 184 20 20 DA H2' H 2.971 0.005 1 185 20 20 DA H2'' H 2.808 0.003 1 186 20 20 DA H3' H 5.115 0.004 1 187 20 20 DA H4' H 4.488 0.005 1 188 20 20 DA H5' H 4.078 0.006 1 189 20 20 DA H5'' H 4.242 0.005 1 190 20 20 DA H8 H 8.054 0.001 1 191 20 20 DA P P -3.229 0.001 1 192 21 21 DG H1' H 6.211 0.002 1 193 21 21 DG H2' H 3.514 0.007 1 194 21 21 DG H2'' H 3.018 0.003 1 195 21 21 DG H3' H 5.031 0.002 1 196 21 21 DG H4' H 4.443 0.004 1 197 21 21 DG H5' H 4.494 0.001 1 198 21 21 DG H5'' H 4.298 0.004 1 199 21 21 DG H8 H 7.539 0.000 1 200 21 21 DG P P -2.888 0.001 1 201 22 22 DG H1' H 6.214 0.003 1 202 22 22 DG H2' H 2.520 0.004 1 203 22 22 DG H2'' H 2.616 0.006 1 204 22 22 DG H3' H 4.998 0.002 1 205 22 22 DG H4' H 4.519 0.002 1 206 22 22 DG H5' H 4.366 0.003 2 207 22 22 DG H8 H 7.179 0.001 1 208 22 22 DG P P -3.579 0.005 1 209 23 23 DG H1' H 6.095 0.003 1 210 23 23 DG H2' H 3.600 0.010 1 211 23 23 DG H2'' H 2.993 0.004 1 212 23 23 DG H3' H 5.119 0.002 1 213 23 23 DG H4' H 4.261 0.007 1 214 23 23 DG H5' H 4.573 0.004 1 215 23 23 DG H5'' H 4.730 0.007 1 216 23 23 DG H8 H 7.320 0.002 1 217 23 23 DG P P -3.915 0.001 1 218 24 24 DG H1' H 6.376 0.002 1 219 24 24 DG H2' H 2.768 0.002 1 220 24 24 DG H2'' H 2.527 0.005 1 221 24 24 DG H3' H 4.839 0.006 1 222 24 24 DG H4' H 4.349 0.004 1 223 24 24 DG H5' H 4.106 0.003 1 224 24 24 DG H5'' H 4.263 0.000 1 225 24 24 DG H8 H 8.361 0.000 1 226 24 24 DG P P -3.777 0.002 1 stop_ save_ save_assigned_chem_shift_list_non_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 $S027(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*GP*TP*TP*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*GP*AP*AP*GP*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 11.727 0.001 1 2 1 1 DG H1' H 5.675 0.004 1 3 1 1 DG H2' H 2.304 0.004 1 4 1 1 DG H2'' H 2.716 0.005 1 5 1 1 DG H3' H 4.787 0.001 1 6 1 1 DG H4' H 4.217 0.005 1 7 1 1 DG H8 H 7.278 0.001 1 8 1 1 DG H21 H 10.904 0.003 1 9 1 1 DG H22 H 6.087 0.001 1 10 2 2 DG H1 H 11.876 0.001 1 11 2 2 DG H1' H 5.627 0.001 1 12 2 2 DG H2' H 2.445 0.001 1 13 2 2 DG H2'' H 2.743 0.007 1 14 2 2 DG H3' H 4.993 0.000 1 15 2 2 DG H4' H 4.149 0.004 1 16 2 2 DG H8 H 7.860 0.001 1 17 2 2 DG H21 H 9.691 0.007 1 18 3 3 DG H1 H 10.575 0.002 1 19 3 3 DG H1' H 5.805 0.001 1 20 3 3 DG H2'' H 2.429 0.009 1 21 3 3 DG H3' H 4.835 0.004 1 22 3 3 DG H4' H 4.191 0.004 1 23 3 3 DG H8 H 7.501 0.002 1 24 3 3 DG H21 H 9.685 0.003 1 25 3 3 DG H22 H 6.766 0.004 1 26 4 4 DG H1 H 10.897 0.002 1 27 4 4 DG H1' H 5.687 0.006 1 28 4 4 DG H2' H 2.516 0.002 2 29 4 4 DG H3' H 4.817 0.000 1 30 4 4 DG H4' H 4.420 0.002 1 31 4 4 DG H8 H 7.950 0.002 1 32 4 4 DG H21 H 9.314 0.000 1 33 4 4 DG H22 H 7.046 0.005 1 34 5 5 DT H2' H 2.217 0.001 1 35 5 5 DT H3' H 4.608 0.006 1 36 5 5 DT H5'' H 3.989 0.000 1 37 5 5 DT H6 H 7.695 0.002 1 38 5 5 DT H71 H 1.921 0.001 1 39 5 5 DT H72 H 1.921 0.001 1 40 5 5 DT H73 H 1.921 0.001 1 41 6 6 DT H1' H 5.670 0.006 1 42 6 6 DT H2' H 1.667 0.001 1 43 6 6 DT H2'' H 1.794 0.003 1 44 6 6 DT H3' H 4.223 0.002 1 45 6 6 DT H6 H 7.010 0.002 1 46 6 6 DT H71 H 1.153 0.001 1 47 6 6 DT H72 H 1.153 0.001 1 48 6 6 DT H73 H 1.153 0.001 1 49 7 7 DG H1 H 11.689 0.001 1 50 7 7 DG H1' H 5.931 0.003 1 51 7 7 DG H2' H 3.460 0.001 1 52 7 7 DG H2'' H 2.631 0.000 1 53 7 7 DG H3' H 4.694 0.003 1 54 7 7 DG H4' H 4.534 0.001 1 55 7 7 DG H5'' H 3.799 0.001 1 56 7 7 DG H8 H 7.215 0.001 1 57 7 7 DG H21 H 10.056 0.000 1 58 7 7 DG H22 H 6.305 0.004 1 59 8 8 DG H1 H 11.407 0.005 1 60 8 8 DG H1' H 5.793 0.004 1 61 8 8 DG H2' H 2.647 0.005 1 62 8 8 DG H2'' H 2.995 0.001 1 63 8 8 DG H3' H 5.020 0.009 1 64 8 8 DG H4' H 4.233 0.005 1 65 8 8 DG H5' H 4.114 0.000 2 66 8 8 DG H8 H 8.001 0.002 1 67 9 9 DG H1 H 11.125 0.002 1 68 9 9 DG H1' H 5.894 0.001 1 69 9 9 DG H2' H 2.819 0.001 1 70 9 9 DG H2'' H 2.560 0.004 1 71 9 9 DG H3' H 4.974 0.000 1 72 9 9 DG H4' H 4.285 0.000 1 73 9 9 DG H5' H 4.151 0.002 2 74 9 9 DG H8 H 7.474 0.003 1 75 9 9 DG H21 H 9.699 0.002 1 76 9 9 DG H22 H 6.834 0.003 1 77 10 10 DG H1 H 10.946 0.002 1 78 10 10 DG H1' H 5.819 0.002 1 79 10 10 DG H2' H 2.514 0.002 1 80 10 10 DG H2'' H 2.632 0.001 1 81 10 10 DG H3' H 4.891 0.001 1 82 10 10 DG H5' H 3.969 0.010 2 83 10 10 DG H8 H 7.984 0.003 1 84 10 10 DG H21 H 9.955 0.001 1 85 11 11 DT H1' H 5.315 0.003 1 86 11 11 DT H2' H 1.197 0.001 1 87 11 11 DT H2'' H 1.982 0.000 1 88 11 11 DT H3' H 4.392 0.000 1 89 11 11 DT H4' H 3.765 0.000 1 90 11 11 DT H5' H 3.720 0.001 1 91 11 11 DT H5'' H 3.850 0.005 1 92 11 11 DT H6 H 6.909 0.000 1 93 11 11 DT H71 H 1.681 0.000 1 94 11 11 DT H72 H 1.681 0.000 1 95 11 11 DT H73 H 1.681 0.000 1 96 12 12 DT H1' H 5.237 0.005 1 97 12 12 DT H2' H 2.033 0.000 1 98 12 12 DT H2'' H 1.813 0.001 1 99 12 12 DT H3' H 4.467 0.000 1 100 12 12 DT H4' H 3.385 0.000 1 101 12 12 DT H5' H 3.474 0.002 1 102 12 12 DT H5'' H 3.314 0.001 1 103 12 12 DT H6 H 7.160 0.002 1 104 12 12 DT H71 H 1.455 0.000 1 105 12 12 DT H72 H 1.455 0.000 1 106 12 12 DT H73 H 1.455 0.000 1 107 13 13 DT H1' H 5.324 0.001 1 108 13 13 DT H2' H 1.504 0.003 1 109 13 13 DT H2'' H 2.111 0.001 1 110 13 13 DT H3 H 9.512 0.001 1 111 13 13 DT H3' H 4.603 0.002 1 112 13 13 DT H4' H 4.396 0.002 1 113 13 13 DT H5' H 3.989 0.006 1 114 13 13 DT H5'' H 3.869 0.001 1 115 13 13 DT H6 H 7.039 0.001 1 116 13 13 DT H71 H 1.383 0.001 1 117 13 13 DT H72 H 1.383 0.001 1 118 13 13 DT H73 H 1.383 0.001 1 119 14 14 DT H1' H 6.201 0.001 1 120 14 14 DT H2' H 1.993 0.000 1 121 14 14 DT H2'' H 2.297 0.000 1 122 14 14 DT H3' H 4.484 0.001 1 123 14 14 DT H4' H 3.080 0.002 1 124 14 14 DT H5' H 2.541 0.004 1 125 14 14 DT H6 H 7.546 0.001 1 126 14 14 DT H71 H 1.636 0.001 1 127 14 14 DT H72 H 1.636 0.001 1 128 14 14 DT H73 H 1.636 0.001 1 129 15 15 DG H1 H 11.800 0.002 1 130 15 15 DG H1' H 6.154 0.002 1 131 15 15 DG H2' H 3.514 0.005 1 132 15 15 DG H2'' H 2.783 0.003 1 133 15 15 DG H3' H 4.867 0.000 1 134 15 15 DG H4' H 4.657 0.002 1 135 15 15 DG H5' H 4.416 0.002 1 136 15 15 DG H5'' H 4.068 0.002 1 137 15 15 DG H8 H 7.548 0.001 1 138 15 15 DG H21 H 9.696 0.010 1 139 15 15 DG H22 H 7.509 0.009 1 140 16 16 DG H1 H 10.990 0.002 1 141 16 16 DG H1' H 6.163 0.007 1 142 16 16 DG H2' H 2.526 0.005 1 143 16 16 DG H2'' H 2.670 0.003 1 144 16 16 DG H3' H 4.987 0.000 1 145 16 16 DG H4' H 4.434 0.002 1 146 16 16 DG H5' H 4.247 0.005 2 147 16 16 DG H8 H 7.149 0.001 1 148 16 16 DG H21 H 9.263 0.003 1 149 16 16 DG H22 H 6.378 0.002 1 150 17 17 DG H1 H 11.357 0.001 1 151 17 17 DG H1' H 5.867 0.002 1 152 17 17 DG H2' H 3.110 0.000 1 153 17 17 DG H2'' H 2.361 0.004 1 154 17 17 DG H3' H 4.998 0.000 1 155 17 17 DG H4' H 4.408 0.004 1 156 17 17 DG H5' H 3.982 0.001 1 157 17 17 DG H5'' H 4.255 0.002 1 158 17 17 DG H8 H 7.248 0.001 1 159 17 17 DG H21 H 8.626 0.004 1 160 17 17 DG H22 H 6.364 0.002 1 161 18 18 DG H1 H 11.400 0.002 1 162 18 18 DG H1' H 6.051 0.002 1 163 18 18 DG H2' H 2.891 0.003 1 164 18 18 DG H2'' H 2.643 0.003 1 165 18 18 DG H3' H 5.044 0.000 1 166 18 18 DG H4' H 4.407 0.000 1 167 18 18 DG H5' H 4.037 0.006 1 168 18 18 DG H8 H 7.667 0.002 1 169 18 18 DG H21 H 9.684 0.000 1 170 19 19 DA H1' H 6.319 0.001 1 171 19 19 DA H2' H 2.718 0.001 1 172 19 19 DA H2'' H 2.908 0.002 1 173 19 19 DA H3' H 5.113 0.001 1 174 19 19 DA H4' H 4.442 0.004 1 175 19 19 DA H5' H 4.303 0.000 1 176 19 19 DA H5'' H 4.254 0.000 1 177 19 19 DA H8 H 8.404 0.001 1 178 20 20 DA H1' H 6.183 0.004 1 179 20 20 DA H2' H 2.903 0.000 1 180 20 20 DA H2'' H 2.714 0.000 1 181 20 20 DA H3' H 5.044 0.000 1 182 20 20 DA H4' H 4.425 0.000 1 183 20 20 DA H5' H 3.989 0.000 1 184 20 20 DA H5'' H 4.165 0.000 1 185 20 20 DA H8 H 7.983 0.006 1 186 21 21 DG H1 H 10.538 0.002 1 187 21 21 DG H1' H 6.150 0.003 1 188 21 21 DG H2' H 3.424 0.017 1 189 21 21 DG H2'' H 2.924 0.000 1 190 21 21 DG H3' H 4.964 0.000 1 191 21 21 DG H8 H 7.484 0.001 1 192 21 21 DG H21 H 9.685 0.002 1 193 21 21 DG H22 H 6.182 0.004 1 194 22 22 DG H1 H 11.098 0.005 1 195 22 22 DG H1' H 6.151 0.000 1 196 22 22 DG H2' H 2.476 0.002 1 197 22 22 DG H2'' H 2.526 0.004 1 198 22 22 DG H3' H 4.909 0.000 1 199 22 22 DG H4' H 4.436 0.002 1 200 22 22 DG H5' H 4.294 0.000 2 201 22 22 DG H8 H 7.114 0.001 1 202 22 22 DG H21 H 9.380 0.002 1 203 22 22 DG H22 H 6.397 0.003 1 204 23 23 DG H1 H 11.114 0.004 1 205 23 23 DG H1' H 6.038 0.004 1 206 23 23 DG H2' H 3.500 0.004 1 207 23 23 DG H2'' H 2.920 0.001 1 208 23 23 DG H3' H 5.032 0.010 1 209 23 23 DG H5' H 4.500 0.005 1 210 23 23 DG H5'' H 4.673 0.004 1 211 23 23 DG H8 H 7.248 0.002 1 212 23 23 DG H21 H 8.577 0.002 1 213 23 23 DG H22 H 6.668 0.003 1 214 24 24 DG H1 H 11.436 0.001 1 215 24 24 DG H1' H 6.299 0.002 1 216 24 24 DG H2' H 2.690 0.007 1 217 24 24 DG H2'' H 2.441 0.007 1 218 24 24 DG H3' H 4.763 0.000 1 219 24 24 DG H4' H 4.280 0.002 1 220 24 24 DG H5' H 4.034 0.001 1 221 24 24 DG H5'' H 4.177 0.000 1 222 24 24 DG H8 H 8.336 0.001 1 223 24 24 DG H21 H 9.697 0.000 1 224 24 24 DG H22 H 6.835 0.000 1 stop_ save_