data_19863 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; AFB1 FAPY modified AG(7-deaza)G duplex ; _BMRB_accession_number 19863 _BMRB_flat_file_name bmr19863.str _Entry_type original _Submission_date 2014-03-17 _Accession_date 2014-03-17 _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 Li Liang . . 2 Stone Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-09 original BMRB . stop_ _Original_release_date 2014-09-11 save_ ############################# # Citation for this entry # ############################# save_citation_AG(7-deaza)G _Saveframe_category entry_citation _Citation_full . _Citation_title ; DNA Sequence Modulates Geometrical Isomerism of the trans-8,9-Dihydro-8-(2,6-diamino-4-oxo-3,4-dihydropyrimid-5-yl-formamido)-9-hydroxy Aflatoxin B1 Adduct ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25587868 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Liang . . 2 Brown Kyle L. . 3 Ma Ruidan . . 4 Stone Michael P. . stop_ _Journal_abbreviation 'Chem. Res. Toxicol.' _Journal_volume 28 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 225 _Page_last 237 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'AG(7-deaza)G FAPY modified duplex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "DNA (5'-D(*CP*TP*AP*AP*(FAG)P*(7GU)P*TP*TP*CP*A)-3')" $DNA_(5'-D(*CP*TP*AP*AP*(FAG)P*(7GU)P*TP*TP*CP*A)-3') "DNA (5'-D(*TP*GP*AP*AP*CP*CP*TP*TP*AP*G)-3')" $DNA_(5'-D(*TP*GP*AP*AP*CP*CP*TP*TP*AP*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(*CP*TP*AP*AP*(FAG)P*(7GU)P*TP*TP*CP*A)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*CP*TP*AP*AP*(FAG)P*(7GU)P*TP*TP*CP*A)-3') _Molecular_mass 3042.111 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence ; CTAAXXTTCA ; loop_ _Residue_seq_code _Residue_label 1 DC 2 DT 3 DA 4 DA 5 FAG 6 7GU 7 DT 8 DT 9 DC 10 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_(5'-D(*TP*GP*AP*AP*CP*CP*TP*TP*AP*G)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*TP*GP*AP*AP*CP*CP*TP*TP*AP*G)-3') _Molecular_mass 3044.042 _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence ; TGAACCTTAG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 11 DT 2 12 DG 3 13 DA 4 14 DA 5 15 DC 6 16 DC 7 17 DT 8 18 DT 9 19 DA 10 20 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_FAG _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common ; [1',2'-DIDEOXY[2-AMINO-5-([9-HYDROXY-AFLATOXINB2-8-YL]-FORMYL-AMINO)-6-OXO-1,6-IHYDRO-PYRIMIDIN-4-YLAMINO]-RIBOFURANOSE]-5-MONOPHOSPHATE GROUP ; _BMRB_code FAG _PDB_code FAG _Standard_residue_derivative . _Molecular_mass 693.509 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C3A C3A C . 0 . ? C3 C3 C . 0 . ? C2A C2A C . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C4 C4 C . 0 . ? N3 N3 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? C5 C5 C . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? O8 O8 O . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C8A C8A C . 0 . ? C9 C9 C . 0 . ? O9 O9 O . 0 . ? C9A C9A C . 0 . ? C9B C9B C . 0 . ? O7 O7 O . 0 . ? C6A C6A C . 0 . ? O6A O6A O . 0 . ? C5M C5M C . 0 . ? C5B C5B C . 0 . ? C4B C4B C . 0 . ? O4 O4 O . 0 . ? CM CM C . 0 . ? C4A C4A C . 0 . ? CAA CAA C . 0 . ? O10 O10 O . 0 . ? C11 C11 C . 0 . ? O11 O11 O . 0 . ? CBA CBA C . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H2A1 H2A1 H . 0 . ? H2A2 H2A2 H . 0 . ? HOP2 HOP2 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H1' H1' H . 0 . ? HN9 HN9 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? H1 H1 H . 0 . ? H8 H8 H . 0 . ? H2'1 H2'1 H . 0 . ? H2'2 H2'2 H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H8A H8A H . 0 . ? H9 H9 H . 0 . ? HO9 HO9 H . 0 . ? H9A H9A H . 0 . ? H6A H6A H . 0 . ? H5B H5B H . 0 . ? HM1 HM1 H . 0 . ? HM2 HM2 H . 0 . ? HM3 HM3 H . 0 . ? O3P O3P O . 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 C3A C3 ? ? SING C3A C4A ? ? DOUB C3A CBA ? ? SING C3 C2A ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C2A C1 ? ? SING C2A H2A1 ? ? SING C2A H2A2 ? ? DOUB C1 O1 ? ? SING C1 CBA ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O5' ? ? SING O2P HOP2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C1' N9 ? ? SING C1' C2' ? ? SING C1' H1' ? ? SING N9 C4 ? ? SING N9 HN9 ? ? SING C4 N3 ? ? DOUB C4 C5 ? ? DOUB N3 C2 ? ? SING C2 N2 ? ? SING C2 N1 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N1 C6 ? ? SING N1 H1 ? ? DOUB C6 O6 ? ? SING C6 C5 ? ? SING C5 N7 ? ? SING N7 C8 ? ? SING N7 C8A ? ? DOUB C8 O8 ? ? SING C8 H8 ? ? SING C2' C3' ? ? SING C2' H2'1 ? ? SING C2' H2'2 ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C8A C9 ? ? SING C8A O7 ? ? SING C8A H8A ? ? SING C9 O9 ? ? SING C9 C9A ? ? SING C9 H9 ? ? SING O9 HO9 ? ? SING C9A C9B ? ? SING C9A C6A ? ? SING C9A H9A ? ? DOUB C9B C5M ? ? SING C9B CAA ? ? SING O7 C6A ? ? SING C6A O6A ? ? SING C6A H6A ? ? SING O6A C5M ? ? SING C5M C5B ? ? DOUB C5B C4B ? ? SING C5B H5B ? ? SING C4B O4 ? ? SING C4B C4A ? ? SING O4 CM ? ? SING CM HM1 ? ? SING CM HM2 ? ? SING CM HM3 ? ? DOUB C4A CAA ? ? SING CAA O10 ? ? SING O10 C11 ? ? DOUB C11 O11 ? ? SING C11 CBA ? ? SING P O3P ? ? SING O3P HOP3 ? ? stop_ save_ save_chem_comp_7GU _Saveframe_category polymer_residue _Mol_type 'DNA LINKING' _Name_common 7-DEAZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE _BMRB_code 7GU _PDB_code 7GU _Standard_residue_derivative . _Molecular_mass 346.233 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? O5' O5' O . 0 . ? N9 N9 N . 0 . ? C4 C4 C . 0 . ? N3 N3 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? C5 C5 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C2' C2' C . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C1' C1' C . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? OP3 OP3 O . 0 . ? HOP2 HOP2 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? HN1 HN1 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H1' H1' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' 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 DOUB P OP1 ? ? SING P OP2 ? ? SING P O5' ? ? SING P OP3 ? ? SING OP2 HOP2 ? ? SING O5' C5' ? ? SING N9 C4 ? ? SING N9 C8 ? ? SING N9 C1' ? ? SING C4 N3 ? ? DOUB C4 C5 ? ? DOUB N3 C2 ? ? SING C2 N2 ? ? SING C2 N1 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N1 C6 ? ? SING N1 HN1 ? ? DOUB C6 O6 ? ? SING C6 C5 ? ? SING C5 C7 ? ? DOUB C7 C8 ? ? SING C7 H7 ? ? SING C8 H8 ? ? SING C2' C1' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C1' H1' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? 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 $DNA_(5'-D(*CP*TP*AP*AP*(FAG)P*(7GU)P*TP*TP*CP*A)-3') . . . . . . $DNA_(5'-D(*TP*GP*AP*AP*CP*CP*TP*TP*AP*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 $DNA_(5'-D(*CP*TP*AP*AP*(FAG)P*(7GU)P*TP*TP*CP*A)-3') 'chemical synthesis' . . . . . $DNA_(5'-D(*TP*GP*AP*AP*CP*CP*TP*TP*AP*G)-3') 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_AG(7-deaza)G _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_(5'-D(*CP*TP*AP*AP*(FAG)P*(7GU)P*TP*TP*CP*A)-3') 0.5 mM 'natural abundance' $DNA_(5'-D(*TP*GP*AP*AP*CP*CP*TP*TP*AP*G)-3') 0.5 mM 'natural abundance' 'Sodium Chloride' 100 mM 'natural abundance' 'Sodium Phosphate' 10 mM 'natural abundance' EDTA 50 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 12 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $AG(7-deaza)G save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $AG(7-deaza)G save_ ####################### # Sample conditions # ####################### save_sample_condition_AG(7-deaza)G _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7 . pH pressure 1 . atm temperature 283 . 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 0.00 internal direct . . . 1.000000000 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $AMBER stop_ loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $AG(7-deaza)G stop_ _Sample_conditions_label $sample_condition_AG(7-deaza)G _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name "DNA (5'-D(*CP*TP*AP*AP*(FAG)P*(7GU)P*TP*TP*CP*A)-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 DC H1' H 5.749 0.01 1 2 1 1 DC H2' H 2.039 0.01 1 3 1 1 DC H2'' H 2.427 0.01 1 4 1 1 DC H3' H 4.562 0.01 1 5 1 1 DC H5 H 5.819 0.01 1 6 1 1 DC H6 H 7.751 0.01 1 7 2 2 DT H1' H 5.406 0.01 1 8 2 2 DT H2' H 2.000 0.01 1 9 2 2 DT H2'' H 2.220 0.01 1 10 2 2 DT H3' H 4.762 0.01 1 11 2 2 DT H6 H 7.449 0.01 1 12 2 2 DT H71 H 1.605 0.01 1 13 2 2 DT H72 H 1.605 0.01 1 14 2 2 DT H73 H 1.605 0.01 1 15 3 3 DA H1' H 5.850 0.01 1 16 3 3 DA H2' H 2.549 0.01 1 17 3 3 DA H2'' H 2.683 0.01 1 18 3 3 DA H3' H 4.978 0.01 1 19 3 3 DA H8 H 8.047 0.01 1 20 4 4 DA H1' H 5.908 0.01 1 21 4 4 DA H2 H 7.491 0.01 1 22 4 4 DA H2' H 2.610 0.01 1 23 4 4 DA H2'' H 2.746 0.01 1 24 4 4 DA H3' H 4.976 0.01 1 25 4 4 DA H8 H 8.111 0.01 1 26 5 5 FAG H1' H 5.844 0.01 1 27 5 5 FAG H2' H 1.847 0.01 1 28 5 5 FAG H2'' H 2.093 0.01 1 29 5 5 FAG H3' H 4.488 0.01 1 30 5 5 FAG H5 H 5.732 0.01 1 31 5 5 FAG H6A H 6.183 0.01 1 32 5 5 FAG H7 H 3.486 0.01 1 33 5 5 FAG H8 H 7.714 0.01 1 34 5 5 FAG H8A H 6.181 0.01 1 35 5 5 FAG H9 H 4.630 0.01 1 36 5 5 FAG H9A H 3.609 0.01 1 37 6 6 7GU H1' H 6.072 0.01 1 38 6 6 7GU H2' H 2.463 0.01 1 39 6 6 7GU H2'' H 2.547 0.01 1 40 6 6 7GU H8 H 6.802 0.01 1 41 6 6 7GU H9 H 4.910 0.01 1 42 7 7 DT H1' H 6.071 0.01 1 43 7 7 DT H2' H 2.120 0.01 1 44 7 7 DT H2'' H 2.508 0.01 1 45 7 7 DT H3' H 4.829 0.01 1 46 7 7 DT H6 H 7.210 0.01 1 47 7 7 DT H71 H 1.182 0.01 1 48 7 7 DT H72 H 1.182 0.01 1 49 7 7 DT H73 H 1.182 0.01 1 50 8 8 DT H1' H 6.023 0.01 1 51 8 8 DT H2' H 1.988 0.01 1 52 8 8 DT H2'' H 2.381 0.01 1 53 8 8 DT H3' H 4.805 0.01 1 54 8 8 DT H6 H 7.343 0.01 1 55 8 8 DT H71 H 1.556 0.01 1 56 8 8 DT H72 H 1.556 0.01 1 57 8 8 DT H73 H 1.556 0.01 1 58 9 9 DC H1' H 5.607 0.01 1 59 9 9 DC H2' H 1.950 0.01 1 60 9 9 DC H2'' H 2.212 0.01 1 61 9 9 DC H3' H 4.749 0.01 1 62 9 9 DC H5 H 5.691 0.01 1 63 9 9 DC H6 H 7.451 0.01 1 64 10 10 DA H1' H 6.272 0.01 1 65 10 10 DA H2' H 2.651 0.01 1 66 10 10 DA H2'' H 2.388 0.01 1 67 10 10 DA H3' H 4.648 0.01 1 68 10 10 DA H8 H 8.218 0.01 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $AMBER stop_ loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $AG(7-deaza)G stop_ _Sample_conditions_label $sample_condition_AG(7-deaza)G _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name "DNA (5'-D(*TP*GP*AP*AP*CP*CP*TP*TP*AP*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 11 1 DT H1' H 5.677 0.01 1 2 11 1 DT H2' H 1.642 0.01 1 3 11 1 DT H2'' H 2.094 0.01 1 4 11 1 DT H3' H 4.527 0.01 1 5 11 1 DT H6 H 7.286 0.01 1 6 11 1 DT H71 H 1.550 0.01 1 7 11 1 DT H72 H 1.550 0.01 1 8 11 1 DT H73 H 1.550 0.01 1 9 12 2 DG H1' H 5.202 0.01 1 10 12 2 DG H2' H 2.646 0.01 1 11 12 2 DG H2'' H 2.659 0.01 1 12 12 2 DG H8 H 7.900 0.01 1 13 13 3 DA H1' H 5.847 0.01 1 14 13 3 DA H2' H 2.676 0.01 1 15 13 3 DA H2'' H 2.798 0.01 1 16 13 3 DA H3' H 4.997 0.01 1 17 13 3 DA H8 H 8.154 0.01 1 18 14 4 DA H1' H 6.086 0.01 1 19 14 4 DA H2' H 2.529 0.01 1 20 14 4 DA H2'' H 2.762 0.01 1 21 14 4 DA H3' H 4.917 0.01 1 22 14 4 DA H8 H 8.050 0.01 1 23 15 5 DC H1' H 5.652 0.01 1 24 15 5 DC H2' H 1.821 0.01 1 25 15 5 DC H2'' H 2.347 0.01 1 26 15 5 DC H3' H 4.619 0.01 1 27 15 5 DC H5 H 4.923 0.01 1 28 15 5 DC H6 H 7.000 0.01 1 29 16 6 DC H1' H 5.853 0.01 1 30 16 6 DC H2' H 2.193 0.01 1 31 16 6 DC H2'' H 2.260 0.01 1 32 16 6 DC H3' H 4.794 0.01 1 33 16 6 DC H5 H 5.407 0.01 1 34 16 6 DC H6 H 7.372 0.01 1 35 17 7 DT H1' H 5.935 0.01 1 36 17 7 DT H2' H 2.346 0.01 1 37 17 7 DT H2'' H 2.444 0.01 1 38 17 7 DT H3' H 4.774 0.01 1 39 17 7 DT H6 H 7.571 0.01 1 40 17 7 DT H71 H 1.748 0.01 1 41 17 7 DT H72 H 1.748 0.01 1 42 17 7 DT H73 H 1.748 0.01 1 43 18 8 DT H1' H 5.465 0.01 1 44 18 8 DT H2' H 2.021 0.01 1 45 18 8 DT H2'' H 2.278 0.01 1 46 18 8 DT H3' H 4.776 0.01 1 47 18 8 DT H6 H 7.409 0.01 1 48 18 8 DT H71 H 1.641 0.01 1 49 18 8 DT H72 H 1.641 0.01 1 50 18 8 DT H73 H 1.641 0.01 1 51 19 9 DA H1' H 6.020 0.01 1 52 19 9 DA H2' H 2.683 0.01 1 53 19 9 DA H2'' H 2.830 0.01 1 54 19 9 DA H3' H 4.988 0.01 1 55 19 9 DA H8 H 8.204 0.01 1 56 20 10 DG H1' H 5.932 0.01 1 57 20 10 DG H2' H 2.367 0.01 1 58 20 10 DG H2'' H 2.189 0.01 1 59 20 10 DG H3' H 4.566 0.01 1 60 20 10 DG H8 H 7.662 0.01 1 stop_ save_