data_34025 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; G-Quadruplex formed at the 5'-end of NHEIII_1 Element in human c-MYC promoter bound to triangulenium based fluorescence probe DAOTA-M2 ; _BMRB_accession_number 34025 _BMRB_flat_file_name bmr34025.str _Entry_type original _Submission_date 2016-07-14 _Accession_date 2016-07-14 _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 Kotar A. . . 2 Wang B. . . 3 Shivalingam A. . . 4 Gonzalez-Garcia J. . . 5 Vilar R. . . 6 Plavec J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-21 update BMRB 'update entry citation' 2016-09-09 original author 'original release' stop_ _Original_release_date 2016-09-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of a Triangulenium-Based Long-Lived Fluorescence Probe Bound to a G-Quadruplex. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27577037 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kotar A. . . 2 Wang B. . . 3 Shivalingam A. . . 4 Gonzalez-Garcia J. . . 5 Vilar R. . . 6 Plavec J. . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume 55 _Journal_issue 40 _Journal_ASTM ACIEAY _Journal_ISSN 1521-3773 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12508 _Page_last 12511 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3')" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'entity_2, 1' $entity_6XM 'entity_2, 2' $entity_6XM stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_1 _Molecular_mass 6070.918 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; TAGGGAGGGTAGGGAGGGT ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DA 3 DG 4 DG 5 DG 6 DA 7 DG 8 DG 9 DG 10 DT 11 DA 12 DG 13 DG 14 DG 15 DA 16 DG 17 DG 18 DG 19 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_6XM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_6XM (8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-cdef][2,7]naphthyridin-12-iumhexafluorophosphate)" _BMRB_code 6XM _PDB_code 6XM _Molecular_mass 510.627 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CC1 CC1 C . 0 . ? CD1 CD1 C . 0 . ? O1 O1 O . 0 . ? CD2 CD2 C . 0 . ? CC2 CC2 C . 0 . ? N2 N2 N . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C3 C3 C . 0 . ? C8 C8 C . 0 . ? O O O . 0 . ? C8' C8' C . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C6' C6' C . 0 . ? C7' C7' C . 0 . ? C11 C11 C . 1 . ? C10 C10 C . 0 . ? C9 C9 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C4' C4' C . 0 . ? C9' C9' C . 0 . ? N1' N1' N . 0 . ? CA' CA' C . 0 . ? CB' CB' C . 0 . ? N2' N2' N . 0 . ? CC2' CC2' C . 0 . ? CD2' CD2' C . 0 . ? O1' O1' O . 0 . ? CD1' CD1' C . 0 . ? CC1' CC1' C . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? HA2 HA2 H . 0 . ? HA1 HA1 H . 0 . ? HB2 HB2 H . 0 . ? HB1 HB1 H . 0 . ? HC1 HC1 H . 0 . ? HC2 HC2 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HD4 HD4 H . 0 . ? HC3 HC3 H . 0 . ? HC4 HC4 H . 0 . ? H3 H3 H . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? H3' H3' H . 0 . ? H7 H7 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H4' H4' H . 0 . ? HA1' HA1' H . 0 . ? HA2' HA2' H . 0 . ? HB1' HB1' H . 0 . ? HB2' HB2' H . 0 . ? HC4' HC4' H . 0 . ? HC3' HC3' H . 0 . ? HD4' HD4' H . 0 . ? HD3' HD3' H . 0 . ? HD2' HD2' H . 0 . ? HD1' HD1' H . 0 . ? HC2' HC2' H . 0 . ? HC1' HC1' H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O1' CD1' ? ? SING O1' CD2' ? ? SING CD1' CC1' ? ? SING CC1' N2' ? ? SING CD2' CC2' ? ? SING CC2' N2' ? ? SING N2' CB' ? ? SING CB' CA' ? ? SING CA' N1' ? ? DOUB C3' C2' ? ? SING C3' C6' ? ? SING C2' C1' ? ? SING N1' C6' ? ? SING N1' C9' ? ? DOUB C6' C7' ? ? DOUB C1' C8' ? ? SING C4' C9' ? ? DOUB C4' C5 ? ? DOUB C9' C10 ? ? SING C7' C8' ? ? SING C7' C11 ? ? SING C8' O ? ? SING C5 C4 ? ? SING C10 C11 ? ? SING C10 C9 ? ? SING C11 C7 ? ? SING O C8 ? ? DOUB C4 C9 ? ? SING C9 N1 ? ? SING C7 C8 ? ? DOUB C7 C6 ? ? DOUB C8 C1 ? ? SING N1 C6 ? ? SING N1 CA ? ? SING C6 C3 ? ? SING C1 C2 ? ? SING CA CB ? ? SING CB N2 ? ? SING CC1 N2 ? ? SING CC1 CD1 ? ? DOUB C3 C2 ? ? SING N2 CC2 ? ? SING CD1 O1 ? ? SING CC2 CD2 ? ? SING O1 CD2 ? ? SING C1 H1 ? ? SING C2 H2 ? ? SING CA HA2 ? ? SING CA HA1 ? ? SING CB HB2 ? ? SING CB HB1 ? ? SING CC1 HC1 ? ? SING CC1 HC2 ? ? SING CD1 HD1 ? ? SING CD1 HD2 ? ? SING CD2 HD3 ? ? SING CD2 HD4 ? ? SING CC2 HC3 ? ? SING CC2 HC4 ? ? SING C3 H3 ? ? SING C1' H1' ? ? SING C2' H2' ? ? SING C3' H3' ? ? SING C11 H7 ? ? SING C4 H4 ? ? SING C5 H5 ? ? SING C4' H4' ? ? SING CA' HA1' ? ? SING CA' HA2' ? ? SING CB' HB1' ? ? SING CB' HB2' ? ? SING CC2' HC4' ? ? SING CC2' HC3' ? ? SING CD2' HD4' ? ? SING CD2' HD3' ? ? SING CD1' HD2' ? ? SING CD1' HD1' ? ? SING CC1' HC2' ? ? SING CC1' HC1' ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.2 mM DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3'), 100 mM potassium chloride, 20 mM potassium phosphate, 0.4 mM DAOTA-M2, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_6XM 0.4 mM 'natural abundance' $entity_1 0.2 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.2 mM DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3'), 100 mM potassium chloride, 10 mM LITHIUM CACODYLATE, 0.4 mM DAOTA-M2, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_6XM 0.4 mM 'natural abundance' $entity_1 0.2 mM 'natural abundance' 'LITHIUM CACODYLATE' 10 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 0.2 mM DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3'), 100 mM potassium chloride, 20 mM potassium phosphate, 0.4 mM DAOTA-M2, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_6XM 0.4 mM 'natural abundance' $entity_1 0.2 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 0.2 mM U-8% 15N, U-8 %13C DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3'), 100 mM potassium chloride, 20 mM potassium phosphate, 0.4 mM DAOTA-M2, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_6XM 0.4 mM 'natural abundance' $entity_1 0.2 mM 'U-8% 15N, U-8 %13C' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 14 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer AGILENT-VARIAN _Model 'UNIFORM NMR SYSTEM' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer AGILENT-VARIAN _Model 'UNIFORM NMR SYSTEM' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_DQF_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF_COSY' _Sample_label $sample_3 save_ save_2D_1H-31P_COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P COSY' _Sample_label $sample_3 save_ save_13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label $sample_4 save_ save_15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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' 145 . mM pH 7.0 . pH pressure 1 . atm temperature 278 . 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' 140 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TMS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H DQF_COSY' '2D 1H-31P COSY' '13C HSQC' '15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_3 $sample_1 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 DT H1' H 5.462 0.002 1 2 1 1 DT H2' H 1.414 0.003 1 3 1 1 DT H2'' H 1.984 0.004 1 4 1 1 DT H3' H 4.451 0.003 1 5 1 1 DT H4' H 3.866 0.002 1 6 1 1 DT H5' H 3.484 0.003 2 7 1 1 DT H5'' H 3.484 0.003 2 8 1 1 DT H6 H 6.909 0.004 1 9 1 1 DT H71 H 1.317 0.001 1 10 1 1 DT H72 H 1.317 0.001 1 11 1 1 DT H73 H 1.317 0.001 1 12 2 2 DA H1' H 6.393 0.003 1 13 2 2 DA H2' H 2.847 0.000 2 14 2 2 DA H2'' H 2.847 0.000 2 15 2 2 DA H3' H 5.116 0.004 1 16 2 2 DA H8 H 8.319 0.002 1 17 3 3 DG H1 H 11.044 0.002 1 18 3 3 DG H1' H 6.180 0.001 1 19 3 3 DG H2' H 2.767 0.001 1 20 3 3 DG H2'' H 3.032 0.000 1 21 3 3 DG H3' H 5.022 0.000 1 22 3 3 DG H8 H 8.105 0.001 1 23 4 4 DG H1 H 10.948 0.001 1 24 4 4 DG H1' H 6.176 0.003 1 25 4 4 DG H2' H 2.661 0.006 1 26 4 4 DG H2'' H 2.993 0.001 1 27 4 4 DG H3' H 5.048 0.000 1 28 4 4 DG H8 H 7.697 0.002 1 29 4 4 DG H21 H 9.055 0.000 1 30 4 4 DG H22 H 6.598 0.000 1 31 5 5 DG H1 H 10.507 0.001 1 32 5 5 DG H1' H 6.460 0.002 1 33 5 5 DG H3' H 5.225 0.001 1 34 5 5 DG H4' H 4.667 0.000 1 35 5 5 DG H5' H 4.346 0.004 2 36 5 5 DG H5'' H 4.346 0.004 2 37 5 5 DG H8 H 7.837 0.002 1 38 5 5 DG H21 H 6.598 0.000 1 39 6 6 DA H1' H 6.658 0.001 1 40 6 6 DA H2 H 8.308 0.003 1 41 6 6 DA H2' H 2.937 0.000 2 42 6 6 DA H2'' H 2.937 0.000 2 43 6 6 DA H3' H 5.227 0.003 1 44 6 6 DA H8 H 8.556 0.000 1 45 7 7 DG H1 H 10.974 0.000 1 46 7 7 DG H1' H 6.161 0.002 1 47 7 7 DG H2' H 2.451 0.004 1 48 7 7 DG H2'' H 2.927 0.005 1 49 7 7 DG H3' H 5.194 0.004 1 50 7 7 DG H8 H 7.969 0.008 1 51 8 8 DG H1 H 11.109 0.002 1 52 8 8 DG H1' H 6.088 0.005 1 53 8 8 DG H2' H 2.633 0.002 1 54 8 8 DG H2'' H 2.863 0.001 1 55 8 8 DG H3' H 5.069 0.000 1 56 8 8 DG H8 H 7.773 0.001 1 57 8 8 DG H21 H 6.263 0.000 1 58 8 8 DG H22 H 9.245 0.000 1 59 9 9 DG H1 H 10.640 0.002 1 60 9 9 DG H1' H 6.417 0.004 1 61 9 9 DG H2' H 2.654 0.000 1 62 9 9 DG H2'' H 2.836 0.000 1 63 9 9 DG H3' H 5.075 0.000 1 64 9 9 DG H8 H 7.862 0.002 1 65 9 9 DG H21 H 7.036 0.000 1 66 10 10 DT H1' H 6.286 0.001 1 67 10 10 DT H2' H 2.275 0.012 1 68 10 10 DT H2'' H 2.497 0.004 1 69 10 10 DT H3' H 4.777 0.006 1 70 10 10 DT H4' H 3.953 0.002 1 71 10 10 DT H5' H 3.815 0.002 2 72 10 10 DT H5'' H 3.815 0.002 2 73 10 10 DT H6 H 7.708 0.001 1 74 10 10 DT H71 H 1.964 0.002 1 75 10 10 DT H72 H 1.964 0.002 1 76 10 10 DT H73 H 1.964 0.002 1 77 11 11 DA H1' H 6.675 0.001 1 78 11 11 DA H2 H 8.374 0.001 1 79 11 11 DA H2' H 3.099 0.001 1 80 11 11 DA H2'' H 2.970 0.005 1 81 11 11 DA H3' H 5.192 0.000 1 82 11 11 DA H8 H 8.583 0.001 1 83 12 12 DG H1 H 11.149 0.005 1 84 12 12 DG H1' H 6.185 0.000 1 85 12 12 DG H2' H 2.594 0.000 1 86 12 12 DG H2'' H 2.971 0.000 1 87 12 12 DG H3' H 5.059 0.003 1 88 12 12 DG H8 H 8.123 0.003 1 89 12 12 DG H21 H 5.855 0.000 1 90 12 12 DG H22 H 9.251 0.000 1 91 13 13 DG H1 H 10.942 0.001 1 92 13 13 DG H1' H 6.179 0.001 1 93 13 13 DG H2' H 2.633 0.000 1 94 13 13 DG H2'' H 2.972 0.000 1 95 13 13 DG H3' H 5.049 0.000 1 96 13 13 DG H8 H 7.731 0.001 1 97 13 13 DG H22 H 9.100 0.000 1 98 14 14 DG H1 H 10.399 0.001 1 99 14 14 DG H1' H 6.460 0.000 1 100 14 14 DG H2' H 2.439 0.000 1 101 14 14 DG H2'' H 2.848 0.000 1 102 14 14 DG H3' H 5.195 0.000 1 103 14 14 DG H8 H 7.847 0.003 1 104 14 14 DG H21 H 6.597 0.000 1 105 16 16 DG H1 H 10.912 0.001 1 106 16 16 DG H1' H 6.149 0.000 1 107 16 16 DG H2' H 2.444 0.000 1 108 16 16 DG H2'' H 2.884 0.000 1 109 16 16 DG H3' H 5.201 0.000 1 110 16 16 DG H8 H 7.955 0.002 1 111 16 16 DG H21 H 5.892 0.000 1 112 16 16 DG H22 H 9.328 0.000 1 113 17 17 DG H1 H 11.063 0.002 1 114 17 17 DG H1' H 6.067 0.008 1 115 17 17 DG H2' H 2.687 0.000 1 116 17 17 DG H2'' H 2.966 0.000 1 117 17 17 DG H3' H 5.072 0.000 1 118 17 17 DG H8 H 7.849 0.002 1 119 17 17 DG H21 H 5.956 0.000 1 120 17 17 DG H22 H 9.294 0.000 1 121 18 18 DG H1 H 10.588 0.002 1 122 18 18 DG H1' H 6.385 0.000 1 123 18 18 DG H2' H 2.744 0.000 2 124 18 18 DG H2'' H 2.744 0.000 2 125 18 18 DG H3' H 5.115 0.000 1 126 18 18 DG H8 H 7.805 0.003 1 127 18 18 DG H21 H 6.860 0.000 1 128 19 19 DT H1' H 6.297 0.000 1 129 19 19 DT H2' H 2.369 0.007 2 130 19 19 DT H2'' H 2.369 0.007 2 131 19 19 DT H3' H 5.056 0.000 1 132 19 19 DT H4' H 4.622 0.017 1 133 19 19 DT H5' H 4.248 0.011 2 134 19 19 DT H5'' H 4.248 0.011 2 135 19 19 DT H6 H 7.751 0.001 1 136 19 19 DT H71 H 1.920 0.001 1 137 19 19 DT H72 H 1.920 0.001 1 138 19 19 DT H73 H 1.920 0.001 1 stop_ save_