data_34403 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 2'-F-riboguanosine modified G-quadruplex with V-loop ; _BMRB_accession_number 34403 _BMRB_flat_file_name bmr34403.str _Entry_type original _Submission_date 2019-05-21 _Accession_date 2019-05-21 _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 Haase L. . . 2 Weisz K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 125 "13C chemical shifts" 22 "19F chemical shifts" 2 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-01 original BMRB . stop_ _Original_release_date 2019-10-29 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sugar Puckering Drives G-Quadruplex Refolding: Implications for V-Shaped Loops. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31609483 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Haase L. . . 2 Dickerhoff J. . . 3 Weisz K. . . stop_ _Journal_abbreviation Chemistry _Journal_volume . _Journal_issue . _Journal_ISSN 0947-6539 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name F1415 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 7008.473 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GGGATGGGACACAXXGGACG GG ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DG 3 DG 4 DA 5 DT 6 DG 7 DG 8 DG 9 DA 10 DC 11 DA 12 DC 13 DA 14 GF2 15 GF2 16 DG 17 DG 18 DA 19 DC 20 DG 21 DG 22 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_GF2 _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common "2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)" _BMRB_code GF2 _PDB_code GF2 _Standard_residue_derivative . _Molecular_mass 365.212 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons F F F . 0 . ? P P P . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? N9 N9 N . 0 . ? C1' C1' C . 0 . ? OP2 OP2 O . 0 . ? C2' C2' C . 0 . ? OP1 OP1 O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? OP3 OP3 O . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HN2A HN2A H . 0 . ? H8 H8 H . 0 . ? H1' H1' H . 0 . ? HOP2 HOP2 H . 0 . ? H2' H2' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H4' H4' H . 0 . ? H5' H5' H . 0 . ? H5'A H5'A H . 0 . ? HOP3 HOP3 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 P O5' ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 N2 ? ? SING C4 N3 ? ? DOUB C5 C4 ? ? SING C6 N1 ? ? SING C6 C5 ? ? DOUB O6 C6 ? ? SING N7 C5 ? ? DOUB N7 C8 ? ? SING C8 N9 ? ? SING N9 C4 ? ? SING N9 C1' ? ? SING C1' O4' ? ? SING OP2 P ? ? SING C2' F ? ? SING C2' C1' ? ? DOUB OP1 P ? ? SING C3' C2' ? ? SING C3' C4' ? ? SING O3' C3' ? ? SING C4' O4' ? ? SING C5' C4' ? ? SING O5' C5' ? ? SING P OP3 ? ? SING N1 HN1 ? ? SING N2 HN2 ? ? SING N2 HN2A ? ? SING C8 H8 ? ? SING C1' H1' ? ? SING OP2 HOP2 ? ? SING C2' H2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C4' H4' ? ? SING C5' H5' ? ? SING C5' H5'A ? ? SING OP3 HOP3 ? ? stop_ 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 . 32630 . . . . 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 '1.0 mM F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mM F1415, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.2 mM 15N 10% G1 F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '15N 10% G1' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '0.2 mM 15N 10% G2 F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '15N 10% G2' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '0.2 mM 15N 10% G3 F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '15N 10% G3' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details '0.2 mM 15N 10% G6 F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '15N 10% G6' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details '0.2 mM 15N 10% G17 F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '15N 10% G17' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details '0.2 mM 15N 10% G8 F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '15N 10% G8' stop_ save_ save_sample_9 _Saveframe_category sample _Sample_type solution _Details '0.2 mM 15N 10% G16 F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '15N 10% G16' stop_ save_ save_sample_10 _Saveframe_category sample _Sample_type solution _Details '0.2 mM 15N 10% G17 F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '15N 10% G17' stop_ save_ save_sample_11 _Saveframe_category sample _Sample_type solution _Details '0.2 mM 15N 10% G20 F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '15N 10% G20' stop_ save_ save_sample_12 _Saveframe_category sample _Sample_type solution _Details '0.2 mM 15N 10% G21 F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '15N 10% G21' stop_ save_ save_sample_13 _Saveframe_category sample _Sample_type solution _Details '0.2 mM 15N 10% A9 F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '15N 10% A9' stop_ save_ save_sample_14 _Saveframe_category sample _Sample_type solution _Details '0.2 mM 15N 10% A11 F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '15N 10% A11' stop_ save_ save_sample_15 _Saveframe_category sample _Sample_type solution _Details '0.2 mM 15N 10% A13 F1415, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '15N 10% A13' stop_ save_ save_sample_16 _Saveframe_category sample _Sample_type solution _Details '0.4 mM F1415(10MeC), 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM 'natural abundance' stop_ save_ save_sample_17 _Saveframe_category sample _Sample_type solution _Details '0.4 mM F1415(12MeC), 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 4.0.4 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Xplor-NIH _Version 2.49 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Amber _Version 16 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HMBC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_1D_1H-15N_HMBC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_3 save_ save_1D_1H-15N_HMBC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_4 save_ save_1D_1H-15N_HMBC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_5 save_ save_1D_1H-15N_HMBC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_6 save_ save_1D_1H-15N_HMBC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_7 save_ save_1D_1H-15N_HMBC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_8 save_ save_1D_1H-15N_HMBC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_9 save_ save_1D_1H-15N_HMBC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_10 save_ save_1D_1H-15N_HMBC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_11 save_ save_1D_1H-15N_HMBC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_12 save_ save_1D_1H-15N_HMBC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_13 save_ save_1D_1H-15N_HMBC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_13 save_ save_1D_1H-15N_HMBC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_14 save_ save_1D_1H-15N_HMBC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_14 save_ save_1D_1H-15N_HMBC_23 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_15 save_ save_1D_1H-15N_HMBC_24 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H-15N HMBC' _Sample_label $sample_15 save_ save_2D_1H-13C_HSQC_aromatic_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_16 save_ save_2D_1H-13C_HSQC_aromatic_26 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_16 save_ save_2D_1H-13C_HSQC_aromatic_27 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_17 save_ save_2D_1H-13C_HSQC_aromatic_28 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_17 save_ save_2D_DQF-COSY_29 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_16 save_ save_2D_DQF-COSY_30 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_16 save_ save_2D_DQF-COSY_31 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_17 save_ save_2D_DQF-COSY_32 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_17 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' 15 . mM pH 7 . pH pressure 1 . atm temperature 313 . 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' 15 . mM pH 7 . 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 'at 298 K' 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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 TFA F 19 fluorine ppm 0.000 internal indirect . . . 0.940867 water H 1 protons ppm 4.78 internal direct . . . 1.0 stop_ save_ save_chem_shift_reference_2 _Saveframe_category chemical_shift_reference _Details 'at 313 K' 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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 TFA F 19 fluorine ppm 0.000 internal indirect . . . 0.940867 water H 1 protons ppm 4.62 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_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC aromatic' '2D DQF-COSY' '2D 1H-13C HMBC' '1D 1H-15N HMBC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 $sample_6 $sample_7 $sample_8 $sample_9 $sample_10 $sample_11 $sample_12 $sample_13 $sample_14 $sample_15 $sample_16 $sample_17 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_2 _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 DG H1 H 11.775 0.003 1 2 1 1 DG H1' H 5.788 0.002 1 3 1 1 DG H2' H 2.508 0.001 1 4 1 1 DG H2'' H 2.649 0.006 1 5 1 1 DG H3' H 4.905 0.003 1 6 1 1 DG H8 H 7.244 0.003 1 7 1 1 DG C8 C 140.950 . 1 8 2 2 DG H1 H 11.682 0.003 1 9 2 2 DG H1' H 5.867 0.003 1 10 2 2 DG H2' H 2.424 0.003 1 11 2 2 DG H2'' H 2.573 0.003 1 12 2 2 DG H3' H 4.989 0.005 1 13 2 2 DG H8 H 7.508 0.004 1 14 2 2 DG C8 C 137.352 . 1 15 3 3 DG H1' H 5.868 0.005 1 16 3 3 DG H2' H 2.571 0.001 2 17 3 3 DG H2'' H 2.510 0.001 2 18 3 3 DG H3' H 4.831 0.004 1 19 3 3 DG H8 H 7.931 0.004 1 20 3 3 DG C8 C 139.519 . 1 21 4 4 DA H1' H 6.034 0.002 1 22 4 4 DA H2 H 7.815 0.003 1 23 4 4 DA H2' H 2.368 0.001 1 24 4 4 DA H2'' H 2.407 0.003 1 25 4 4 DA H3' H 4.751 0.001 1 26 4 4 DA H8 H 7.986 0.003 1 27 4 4 DA C2 C 155.113 . 1 28 4 4 DA C8 C 141.796 . 1 29 5 5 DT H1' H 5.863 0.003 1 30 5 5 DT H2' H 1.903 0.0 1 31 5 5 DT H2'' H 2.309 0.0 1 32 5 5 DT H6 H 7.246 0.003 1 33 5 5 DT H71 H 1.532 0.003 1 34 5 5 DT H72 H 1.532 0.003 1 35 5 5 DT H73 H 1.532 0.003 1 36 5 5 DT C6 C 139.184 . 1 37 6 6 DG H1 H 11.617 0.002 1 38 6 6 DG H1' H 5.970 0.002 1 39 6 6 DG H2' H 3.432 0.004 1 40 6 6 DG H2'' H 2.893 0.002 1 41 6 6 DG H3' H 4.859 0.003 1 42 6 6 DG H8 H 7.298 0.001 1 43 6 6 DG C8 C 142.096 . 1 44 7 7 DG H1 H 11.772 0.005 1 45 7 7 DG H1' H 5.939 0.001 1 46 7 7 DG H2' H 2.614 0.004 1 47 7 7 DG H2'' H 2.835 0.001 1 48 7 7 DG H3' H 5.037 0.003 1 49 7 7 DG H8 H 8.023 0.003 1 50 7 7 DG C8 C 138.492 . 1 51 8 8 DG H1 H 11.333 0.002 1 52 8 8 DG H1' H 5.973 0.006 1 53 8 8 DG H2' H 2.058 0.002 1 54 8 8 DG H2'' H 2.467 0.002 1 55 8 8 DG H3' H 4.901 0.002 1 56 8 8 DG H8 H 7.444 0.002 1 57 8 8 DG C8 C 137.614 . 1 58 9 9 DA H1' H 6.188 0.004 1 59 9 9 DA H2' H 2.718 0.002 2 60 9 9 DA H2'' H 2.469 . 2 61 9 9 DA H3' H 4.969 0.003 1 62 9 9 DA H8 H 8.155 0.002 1 63 10 10 DC H1' H 6.078 0.006 1 64 10 10 DC H2' H 1.870 0.001 1 65 10 10 DC H2'' H 2.245 0.0 1 66 10 10 DC H3' H 4.894 0.003 1 67 10 10 DC H5 H 5.993 . 1 68 10 10 DC H6 H 7.669 0.002 1 69 10 10 DC C6 C 143.805 . 1 70 12 12 DC H1' H 5.725 0.007 1 71 12 12 DC H2' H 1.871 0.006 1 72 12 12 DC H2'' H 2.137 0.005 1 73 12 12 DC H3' H 4.526 . 1 74 12 12 DC H5 H 5.667 . 1 75 12 12 DC H6 H 7.428 0.002 1 76 12 12 DC C6 C 143.671 . 1 77 13 13 DA H1' H 5.854 0.003 1 78 13 13 DA H2 H 7.564 0.006 1 79 13 13 DA H2' H 2.172 . 2 80 13 13 DA H2'' H 2.407 0.005 2 81 13 13 DA H3' H 4.808 . 1 82 13 13 DA H8 H 7.892 0.002 1 83 13 13 DA C8 C 141.602 . 1 84 14 14 GF2 H1' H 6.054 0.003 1 85 14 14 GF2 H2' H 5.381 0.004 1 86 14 14 GF2 H3' H 6.091 . 1 87 14 14 GF2 H4' H 4.385 0.0 1 88 14 14 GF2 H8 H 7.246 0.003 1 89 14 14 GF2 C8 C 140.330 . 1 90 14 14 GF2 F F -117.671 0.003 1 91 14 14 GF2 HN1 H 10.841 0.007 1 92 15 15 GF2 H1' H 6.045 0.007 1 93 15 15 GF2 H2' H 5.849 0.003 1 94 15 15 GF2 H3' H 4.821 0.004 1 95 15 15 GF2 H4' H 4.380 0.002 1 96 15 15 GF2 H8 H 7.347 0.003 1 97 15 15 GF2 C8 C 136.447 . 1 98 15 15 GF2 F F -117.436 0.007 1 99 15 15 GF2 HN1 H 11.346 0.002 1 100 16 16 DG H1 H 11.637 0.004 1 101 16 16 DG H1' H 6.065 0.004 1 102 16 16 DG H2' H 2.917 0.002 1 103 16 16 DG H2'' H 2.495 0.003 1 104 16 16 DG H3' H 4.783 0.002 1 105 16 16 DG H8 H 7.682 0.002 1 106 16 16 DG C8 C 138.478 . 1 107 17 17 DG H1 H 11.108 0.004 1 108 17 17 DG H1' H 6.365 0.002 1 109 17 17 DG H2' H 2.622 0.0 2 110 17 17 DG H2'' H 2.621 0.002 2 111 17 17 DG H3' H 5.041 0.003 1 112 17 17 DG H8 H 7.831 0.003 1 113 17 17 DG C8 C 138.158 . 1 114 18 18 DA H1' H 6.540 0.004 1 115 18 18 DA H2 H 8.307 0.001 1 116 18 18 DA H2' H 3.044 0.01 1 117 18 18 DA H2'' H 2.880 0.002 1 118 18 18 DA H3' H 5.014 0.0 1 119 18 18 DA H8 H 8.533 0.001 1 120 18 18 DA C2 C 155.549 . 1 121 18 18 DA C8 C 143.135 . 1 122 19 19 DC H1' H 6.375 0.002 1 123 19 19 DC H2' H 2.458 0.002 2 124 19 19 DC H2'' H 2.648 0.001 2 125 19 19 DC H3' H 4.931 0.003 1 126 19 19 DC H5 H 6.070 0.006 1 127 19 19 DC H6 H 7.927 0.002 1 128 19 19 DC C6 C 145.104 . 1 129 20 20 DG H1 H 11.828 0.002 1 130 20 20 DG H1' H 5.989 0.004 1 131 20 20 DG H2' H 3.065 0.006 1 132 20 20 DG H2'' H 3.018 0.003 1 133 20 20 DG H3' H 4.977 0.001 1 134 20 20 DG H8 H 7.350 0.002 1 135 20 20 DG C8 C 142.022 . 1 136 21 21 DG H1 H 11.627 0.004 1 137 21 21 DG H1' H 6.053 0.003 1 138 21 21 DG H2' H 2.798 0.002 1 139 21 21 DG H2'' H 2.852 0.005 1 140 21 21 DG H3' H 5.098 0.001 1 141 21 21 DG H8 H 8.148 0.003 1 142 21 21 DG C8 C 138.928 . 1 143 22 22 DG H1 H 11.407 0.008 1 144 22 22 DG H1' H 6.432 0.001 1 145 22 22 DG H2' H 2.612 0.005 1 146 22 22 DG H2'' H 2.527 0.003 1 147 22 22 DG H3' H 4.731 0.003 1 148 22 22 DG H8 H 7.777 0.002 1 149 22 22 DG C8 C 138.043 . 1 stop_ save_