data_30044 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of DNA Dodecamer with 8-oxoguanine at 10th Position ; _BMRB_accession_number 30044 _BMRB_flat_file_name bmr30044.str _Entry_type original _Submission_date 2016-03-25 _Accession_date 2016-03-25 _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 Gruber D. R. . 2 Hoppins J. J. . 3 Miears H. L. . 4 Kiryutin A. S. . 5 Kasymov R. D. . 6 Yurkovskaya A. V. . 7 Zharkov D. O. . 8 Smirnov S. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 6 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 186 "31P chemical shifts" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-28 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30038 'DNA Dodecamer with 8-oxoguanine at 4th Position' stop_ _Original_release_date 2016-07-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of 8-oxoguanine in the EcoRI recognition site and loss of EcoRI function/recognition. ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gruber D. R. . 2 Hoppins J. J. . 3 Miears H. L. . 4 Kiryutin A. S. . 5 Kasymov R. D. . 6 Yurkovskaya A. V. . 7 Zharkov D. O. . 8 Smirnov S. L. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DNA Dodecamer with 8-oxoguanine at 10th Position' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, chain 1' $entity_1 'entity_1, chain 2' $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 "DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*(8OG)P*CP*G)-3')" _Molecular_mass 3679.392 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; CGCGAATTCXCG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DC 2 2 DG 3 3 DC 4 4 DG 5 5 DA 6 6 DA 7 7 DT 8 8 DT 9 9 DC 10 10 8OG 11 11 DC 12 12 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 $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 ; 50 mM sodium chloride, 10 mM potassium phosphate, 1 mM EDTA, 1 mM DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*(8OG)P*CP*G)-3'), 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 50 mM sodium chloride, 10 mM potassium phosphate, 1 mM EDTA, 1 mM DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*(8OG)P*CP*G)-3'), 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name NMRView _Version 9 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . 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_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-31P_HETCOR_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P HETCOR' _Sample_label $sample_1 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' 120 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . 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' 120 . mM pH 6.8 . pH pressure 1 . atm temperature 278 . 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 water H 1 protons ppm 4.768 internal direct . . . 1.0 stop_ save_ save_chem_shift_reference_2 _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 water H 1 protons ppm 4.940 internal direct . . . 1.0 stop_ save_ save_chem_shift_reference_3 _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 P 31 'methyl protons' ppm 0 internal indirect . . . 0.4048 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_5 stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, chain 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 DC H1' H 5.76173 0.01 . 2 1 1 DC H2' H 1.974 0.01 . 3 1 1 DC H2'' H 2.40526 0.01 . 4 1 1 DC H3' H 4.69281 0.01 . 5 1 1 DC H4' H 4.06335 0.01 . 6 1 1 DC H5 H 5.90696 0.01 . 7 1 1 DC H6 H 7.63994 0.01 . 8 2 2 DG H1' H 5.8809 0.01 . 9 2 2 DG H2' H 2.63587 0.01 . 10 2 2 DG H2'' H 2.70271 0.01 . 11 2 2 DG H3' H 4.95521 0.01 . 12 2 2 DG H4' H 4.33381 0.01 . 13 2 2 DG H8 H 7.94095 0.01 . 14 3 3 DC H1' H 5.58673 0.01 . 15 3 3 DC H2' H 1.84922 0.01 . 16 3 3 DC H2'' H 2.25328 0.01 . 17 3 3 DC H3' H 4.80982 0.01 . 18 3 3 DC H4' H 4.09554 0.01 . 19 3 3 DC H5 H 5.3978 0.01 . 20 3 3 DC H6 H 7.28338 0.01 . 21 4 4 DG H1' H 5.49947 0.01 . 22 4 4 DG H2' H 2.662 0.01 . 23 4 4 DG H2'' H 2.76677 0.01 . 24 4 4 DG H3' H 4.98941 0.01 . 25 4 4 DG H4' H 4.32791 0.01 . 26 4 4 DG H8 H 7.8213 0.01 . 27 5 5 DA H1' H 6.00863 0.01 . 28 5 5 DA H2 H 7.24834 0.01 . 29 5 5 DA H2' H 2.67491 0.01 . 30 5 5 DA H2'' H 2.93388 0.01 . 31 5 5 DA H3' H 5.04725 0.01 . 32 5 5 DA H4' H 4.44495 0.01 . 33 5 5 DA H8 H 8.08715 0.01 . 34 6 6 DA H1' H 6.15182 0.01 . 35 6 6 DA H2 H 7.61986 0.01 . 36 6 6 DA H2' H 2.54415 0.01 . 37 6 6 DA H2'' H 2.92663 0.01 . 38 6 6 DA H3' H 4.99538 0.01 . 39 6 6 DA H4' H 4.46798 0.01 . 40 6 6 DA H8 H 8.08684 0.01 . 41 7 7 DT H1' H 5.90602 0.01 . 42 7 7 DT H2' H 1.98229 0.01 . 43 7 7 DT H2'' H 2.57482 0.01 . 44 7 7 DT H3' H 4.80905 0.01 . 45 7 7 DT H4' H 4.2061 0.01 . 46 7 7 DT H6 H 7.10506 0.01 . 47 7 7 DT H71 H 1.26198 0.01 . 48 7 7 DT H72 H 1.26198 0.01 . 49 7 7 DT H73 H 1.26198 0.01 . 50 8 8 DT H1' H 6.11767 0.01 . 51 8 8 DT H2' H 2.19035 0.01 . 52 8 8 DT H2'' H 2.58243 0.01 . 53 8 8 DT H3' H 4.89838 0.01 . 54 8 8 DT H4' H 4.20072 0.01 . 55 8 8 DT H6 H 7.38009 0.01 . 56 8 8 DT H71 H 1.51695 0.01 . 57 8 8 DT H72 H 1.51695 0.01 . 58 8 8 DT H73 H 1.51695 0.01 . 59 9 9 DC H1' H 6.07597 0.01 . 60 9 9 DC H2' H 1.94879 0.01 . 61 9 9 DC H2'' H 2.64339 0.01 . 62 9 9 DC H3' H 4.90135 0.01 . 63 9 9 DC H4' H 4.10512 0.01 . 64 9 9 DC H5 H 5.59539 0.01 . 65 9 9 DC H6 H 7.51144 0.01 . 66 10 10 8OG H1' H 5.48947 0.01 . 67 10 10 8OG H2' H 3.31942 0.01 . 68 10 10 8OG H2'' H 2.32476 0.01 . 69 10 10 8OG H3' H 4.85921 0.01 . 70 11 11 DC H1' H 5.7736 0.01 . 71 11 11 DC H2' H 1.93588 0.01 . 72 11 11 DC H2'' H 2.3513 0.01 . 73 11 11 DC H3' H 4.81163 0.01 . 74 11 11 DC H4' H 4.07769 0.01 . 75 11 11 DC H5 H 5.67846 0.01 . 76 11 11 DC H6 H 7.4633 0.01 . 77 12 12 DG H1' H 6.1461 0.01 . 78 12 12 DG H2' H 2.60568 0.01 . 79 12 12 DG H2'' H 2.36221 0.01 . 80 12 12 DG H3' H 4.66218 0.01 . 81 12 12 DG H4' H 4.15688 0.01 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_5 stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, chain 2' _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 13 1 DC H1' H 5.76173 0.01 . 2 13 1 DC H2' H 1.974 0.01 . 3 13 1 DC H2'' H 2.40526 0.01 . 4 13 1 DC H3' H 4.69281 0.01 . 5 13 1 DC H4' H 4.06335 0.01 . 6 13 1 DC H5 H 5.90696 0.01 . 7 13 1 DC H6 H 7.63994 0.01 . 8 14 2 DG H1' H 5.8809 0.01 . 9 14 2 DG H2' H 2.63587 0.01 . 10 14 2 DG H2'' H 2.70271 0.01 . 11 14 2 DG H3' H 4.95521 0.01 . 12 14 2 DG H4' H 4.33381 0.01 . 13 14 2 DG H8 H 7.94095 0.01 . 14 15 3 DC H1' H 5.58673 0.01 . 15 15 3 DC H2' H 1.84922 0.01 . 16 15 3 DC H2'' H 2.25328 0.01 . 17 15 3 DC H3' H 4.80982 0.01 . 18 15 3 DC H4' H 4.09554 0.01 . 19 15 3 DC H5 H 5.3978 0.01 . 20 15 3 DC H6 H 7.28338 0.01 . 21 16 4 DG H1' H 5.49947 0.01 . 22 16 4 DG H2' H 2.662 0.01 . 23 16 4 DG H2'' H 2.76677 0.01 . 24 16 4 DG H3' H 4.98941 0.01 . 25 16 4 DG H4' H 4.32791 0.01 . 26 16 4 DG H8 H 7.8213 0.01 . 27 17 5 DA H1' H 6.00863 0.01 . 28 17 5 DA H2 H 7.24834 0.01 . 29 17 5 DA H2' H 2.67491 0.01 . 30 17 5 DA H2'' H 2.93388 0.01 . 31 17 5 DA H3' H 5.04725 0.01 . 32 17 5 DA H4' H 4.44495 0.01 . 33 17 5 DA H8 H 8.08715 0.01 . 34 18 6 DA H1' H 6.15182 0.01 . 35 18 6 DA H2 H 7.61986 0.01 . 36 18 6 DA H2' H 2.54415 0.01 . 37 18 6 DA H2'' H 2.92663 0.01 . 38 18 6 DA H3' H 4.99538 0.01 . 39 18 6 DA H4' H 4.46798 0.01 . 40 18 6 DA H8 H 8.08684 0.01 . 41 19 7 DT H1' H 5.90602 0.01 . 42 19 7 DT H2' H 1.98229 0.01 . 43 19 7 DT H2'' H 2.57482 0.01 . 44 19 7 DT H3' H 4.80905 0.01 . 45 19 7 DT H4' H 4.2061 0.01 . 46 19 7 DT H6 H 7.10506 0.01 . 47 19 7 DT H71 H 1.26198 0.01 . 48 19 7 DT H72 H 1.26198 0.01 . 49 19 7 DT H73 H 1.26198 0.01 . 50 20 8 DT H1' H 6.11767 0.01 . 51 20 8 DT H2' H 2.19035 0.01 . 52 20 8 DT H2'' H 2.58243 0.01 . 53 20 8 DT H3' H 4.89838 0.01 . 54 20 8 DT H4' H 4.20072 0.01 . 55 20 8 DT H6 H 7.38009 0.01 . 56 20 8 DT H71 H 1.51695 0.01 . 57 20 8 DT H72 H 1.51695 0.01 . 58 20 8 DT H73 H 1.51695 0.01 . 59 21 9 DC H1' H 6.07597 0.01 . 60 21 9 DC H2' H 1.94879 0.01 . 61 21 9 DC H2'' H 2.64339 0.01 . 62 21 9 DC H3' H 4.90135 0.01 . 63 21 9 DC H4' H 4.10512 0.01 . 64 21 9 DC H5 H 5.59539 0.01 . 65 21 9 DC H6 H 7.51144 0.01 . 66 22 10 8OG H1' H 5.48947 0.01 . 67 22 10 8OG H2' H 3.31942 0.01 . 68 22 10 8OG H2'' H 2.32476 0.01 . 69 22 10 8OG H3' H 4.85921 0.01 . 70 23 11 DC H1' H 5.7736 0.01 . 71 23 11 DC H2' H 1.93588 0.01 . 72 23 11 DC H2'' H 2.3513 0.01 . 73 23 11 DC H3' H 4.81163 0.01 . 74 23 11 DC H4' H 4.07769 0.01 . 75 23 11 DC H5 H 5.67846 0.01 . 76 23 11 DC H6 H 7.4633 0.01 . 77 24 12 DG H1' H 6.1461 0.01 . 78 24 12 DG H2' H 2.60568 0.01 . 79 24 12 DG H2'' H 2.36221 0.01 . 80 24 12 DG H3' H 4.66218 0.01 . 81 24 12 DG H4' H 4.15688 0.01 . stop_ save_ save_assigned_chemical_shifts_2_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_5 stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-31P HETCOR' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label . _Chem_shift_reference_set_label $chem_shift_reference_3 _Mol_system_component_name 'entity_1, chain 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 2 2 DG P P -4.19521 0.02 . 2 3 3 DC P P -4.26476 0.02 . 3 4 4 DG P P -4.05228 0.02 . 4 5 5 DA P P -4.42941 0.02 . 5 10 10 8OG P P -4.05504 0.02 . 6 11 11 DC P P -3.69836 0.02 . 7 12 12 DG P P -4.10727 0.02 . stop_ save_ save_assigned_chemical_shifts_2_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_5 stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-31P HETCOR' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label . _Chem_shift_reference_set_label $chem_shift_reference_3 _Mol_system_component_name 'entity_1, chain 2' _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 14 2 DG P P -4.19521 0.02 . 2 15 3 DC P P -4.26476 0.02 . 3 16 4 DG P P -4.05228 0.02 . 4 17 5 DA P P -4.42941 0.02 . 5 22 10 8OG P P -4.05504 0.02 . 6 23 11 DC P P -3.69836 0.02 . 7 24 12 DG P P -4.10727 0.02 . stop_ save_ save_assigned_chemical_shifts_3_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_5 stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_2 _Mol_system_component_name 'entity_1, chain 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 2 2 DG H1 H 13.11250 0.01 . 2 3 3 DC H41 H 8.56230 0.01 . 3 3 3 DC H42 H 7.01205 0.01 . 4 4 4 DG H1 H 12.61819 0.01 . 5 7 7 DT H3 H 13.76187 0.01 . 6 8 8 DT H3 H 13.88188 0.01 . 7 9 9 DC H41 H 8.42664 0.01 . 8 9 9 DC H42 H 6.86255 0.01 . 9 10 10 8OG H1 H 13.06248 0.01 . 10 10 10 8OG H7 H 10.24085 0.01 . 11 11 11 DC H41 H 8.42773 0.01 . 12 11 11 DC H42 H 6.49897 0.01 . stop_ save_ save_assigned_chemical_shifts_3_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_5 stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_2 _Mol_system_component_name 'entity_1, chain 2' _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 14 2 DG H1 H 13.11250 0.01 . 2 15 3 DC H41 H 8.56230 0.01 . 3 15 3 DC H42 H 7.01205 0.01 . 4 16 4 DG H1 H 12.61819 0.01 . 5 19 7 DT H3 H 13.76187 0.01 . 6 20 8 DT H3 H 13.88188 0.01 . 7 21 9 DC H41 H 8.42664 0.01 . 8 21 9 DC H42 H 6.86255 0.01 . 9 22 10 8OG H1 H 13.06248 0.01 . 10 22 10 8OG H7 H 10.24085 0.01 . 11 23 11 DC H41 H 8.42773 0.01 . 12 23 11 DC H42 H 6.49897 0.01 . stop_ save_