data_30038 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of DNA Dodecamer with 8-oxoguanine at 4th Position ; _BMRB_accession_number 30038 _BMRB_flat_file_name bmr30038.str _Entry_type original _Submission_date 2016-03-18 _Accession_date 2016-03-18 _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 Miears H. L. . 2 Gruber D. R. . 3 Hoppins J. J. . 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 2016-07-20 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30044 'DNA Dodecamer with 8-oxoguanine at 10th Position' stop_ _Original_release_date 2016-07-20 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 Miears H. L. . 2 Gruber D. R. . 3 Hoppins J. J. . 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 _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*(8OG)P*AP*AP*TP*TP*CP*GP*CP*G)-3')" _Molecular_mass 3679.392 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; CGCXAATTCGCG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DC 2 2 DG 3 3 DC 4 4 8OG 5 5 DA 6 6 DA 7 7 DT 8 8 DT 9 9 DC 10 10 DG 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, 0.2 mM DNA (5'-D(*CP*GP*CP*(8OG)P*AP*AP*TP*TP*CP*GP*CP*G)-3'), 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 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_ ############################ # 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 NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRView _Version 9.0 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' '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_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_31P_HETCOR_4 _Saveframe_category NMR_applied_experiment _Experiment_name '31P HETCOR' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 0.000 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_3 $software_4 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 5.76356 0.01 . 2 1 1 DC H2' H 1.96319 0.01 . 3 1 1 DC H2'' H 2.4086 0.01 . 4 1 1 DC H3' H 4.70401 0.01 . 5 1 1 DC H4' H 4.06546 0.01 . 6 1 1 DC H5 H 5.91705 0.01 . 7 1 1 DC H6 H 7.63229 0.01 . 8 2 2 DG H1' H 5.87625 0.01 . 9 2 2 DG H2' H 2.67017 0.01 . 10 2 2 DG H2'' H 2.70574 0.01 . 11 2 2 DG H3' H 4.96994 0.01 . 12 2 2 DG H8 H 7.96354 0.01 . 13 3 3 DC H1' H 6.00873 0.01 . 14 3 3 DC H2' H 1.84538 0.01 . 15 3 3 DC H2'' H 2.55374 0.01 . 16 3 3 DC H3' H 4.85588 0.01 . 17 3 3 DC H4' H 4.23675 0.01 . 18 3 3 DC H5 H 5.38593 0.01 . 19 3 3 DC H6 H 7.39014 0.01 . 20 4 4 8OG H1' H 5.15807 0.01 . 21 4 4 8OG H2' H 3.35263 0.01 . 22 4 4 8OG H2'' H 2.41274 0.01 . 23 4 4 8OG H3' H 4.84911 0.01 . 24 5 5 DA H1' H 6.00023 0.01 . 25 5 5 DA H2 H 7.22441 0.01 . 26 5 5 DA H2' H 2.71147 0.01 . 27 5 5 DA H2'' H 2.93296 0.01 . 28 5 5 DA H3' H 5.05892 0.01 . 29 5 5 DA H4' H 4.43796 0.01 . 30 5 5 DA H8 H 8.19533 0.01 . 31 6 6 DA H1' H 6.15762 0.01 . 32 6 6 DA H2 H 7.63345 0.01 . 33 6 6 DA H2' H 2.56474 0.01 . 34 6 6 DA H2'' H 2.93421 0.01 . 35 6 6 DA H3' H 4.99886 0.01 . 36 6 6 DA H4' H 4.45649 0.01 . 37 6 6 DA H8 H 8.11901 0.01 . 38 7 7 DT H1' H 5.91002 0.01 . 39 7 7 DT H2' H 1.98029 0.01 . 40 7 7 DT H2'' H 2.56445 0.01 . 41 7 7 DT H3' H 4.8167 0.01 . 42 7 7 DT H4' H 4.2343 0.01 . 43 7 7 DT H6 H 7.11222 0.01 . 44 7 7 DT H71 H 1.27232 0.01 . 45 7 7 DT H72 H 1.27232 0.01 . 46 7 7 DT H73 H 1.27232 0.01 . 47 8 8 DT H1' H 6.09451 0.01 . 48 8 8 DT H2' H 2.16406 0.01 . 49 8 8 DT H2'' H 2.55118 0.01 . 50 8 8 DT H3' H 4.89308 0.01 . 51 8 8 DT H4' H 4.1413 0.01 . 52 8 8 DT H6 H 7.3623 0.01 . 53 8 8 DT H71 H 1.51388 0.01 . 54 8 8 DT H72 H 1.51388 0.01 . 55 8 8 DT H73 H 1.51388 0.01 . 56 9 9 DC H1' H 5.67649 0.01 . 57 9 9 DC H2' H 2.04057 0.01 . 58 9 9 DC H2'' H 2.39034 0.01 . 59 9 9 DC H3' H 4.86605 0.01 . 60 9 9 DC H4' H 4.12752 0.01 . 61 9 9 DC H5 H 5.62503 0.01 . 62 9 9 DC H6 H 7.46242 0.01 . 63 10 10 DG H1' H 5.86349 0.01 . 64 10 10 DG H2' H 2.6231 0.01 . 65 10 10 DG H2'' H 2.69728 0.01 . 66 10 10 DG H3' H 4.97984 0.01 . 67 10 10 DG H4' H 4.36372 0.01 . 68 10 10 DG H8 H 7.88674 0.01 . 69 11 11 DC H1' H 5.74921 0.01 . 70 11 11 DC H2' H 1.87875 0.01 . 71 11 11 DC H2'' H 2.32385 0.01 . 72 11 11 DC H3' H 4.81341 0.01 . 73 11 11 DC H4' H 4.1352 0.01 . 74 11 11 DC H5 H 5.44661 0.01 . 75 11 11 DC H6 H 7.31511 0.01 . 76 12 12 DG H1' H 6.16397 0.01 . 77 12 12 DG H2' H 2.61262 0.01 . 78 12 12 DG H2'' H 2.37063 0.01 . 79 12 12 DG H3' H 4.67263 0.01 . 80 12 12 DG H4' H 4.17258 0.01 . 81 12 12 DG H8 H 7.94141 0.01 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 $software_4 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 5.76356 0.01 . 2 13 1 DC H2' H 1.96319 0.01 . 3 13 1 DC H2'' H 2.4086 0.01 . 4 13 1 DC H3' H 4.70401 0.01 . 5 13 1 DC H4' H 4.06546 0.01 . 6 13 1 DC H5 H 5.91705 0.01 . 7 13 1 DC H6 H 7.63229 0.01 . 8 14 2 DG H1' H 5.87625 0.01 . 9 14 2 DG H2' H 2.67017 0.01 . 10 14 2 DG H2'' H 2.70574 0.01 . 11 14 2 DG H3' H 4.96994 0.01 . 12 14 2 DG H8 H 7.96354 0.01 . 13 15 3 DC H1' H 6.00873 0.01 . 14 15 3 DC H2' H 1.84538 0.01 . 15 15 3 DC H2'' H 2.55374 0.01 . 16 15 3 DC H3' H 4.85588 0.01 . 17 15 3 DC H4' H 4.23675 0.01 . 18 15 3 DC H5 H 5.38593 0.01 . 19 15 3 DC H6 H 7.39014 0.01 . 20 16 4 8OG H1' H 5.15807 0.01 . 21 16 4 8OG H2' H 3.35263 0.01 . 22 16 4 8OG H2'' H 2.41274 0.01 . 23 16 4 8OG H3' H 4.84911 0.01 . 24 17 5 DA H1' H 6.00023 0.01 . 25 17 5 DA H2 H 7.22441 0.01 . 26 17 5 DA H2' H 2.71147 0.01 . 27 17 5 DA H2'' H 2.93296 0.01 . 28 17 5 DA H3' H 5.05892 0.01 . 29 17 5 DA H4' H 4.43796 0.01 . 30 17 5 DA H8 H 8.19533 0.01 . 31 18 6 DA H1' H 6.15762 0.01 . 32 18 6 DA H2 H 7.63345 0.01 . 33 18 6 DA H2' H 2.56474 0.01 . 34 18 6 DA H2'' H 2.93421 0.01 . 35 18 6 DA H3' H 4.99886 0.01 . 36 18 6 DA H4' H 4.45649 0.01 . 37 18 6 DA H8 H 8.11901 0.01 . 38 19 7 DT H1' H 5.91002 0.01 . 39 19 7 DT H2' H 1.98029 0.01 . 40 19 7 DT H2'' H 2.56445 0.01 . 41 19 7 DT H3' H 4.8167 0.01 . 42 19 7 DT H4' H 4.2343 0.01 . 43 19 7 DT H6 H 7.11222 0.01 . 44 19 7 DT H71 H 1.27232 0.01 . 45 19 7 DT H72 H 1.27232 0.01 . 46 19 7 DT H73 H 1.27232 0.01 . 47 20 8 DT H1' H 6.09451 0.01 . 48 20 8 DT H2' H 2.16406 0.01 . 49 20 8 DT H2'' H 2.55118 0.01 . 50 20 8 DT H3' H 4.89308 0.01 . 51 20 8 DT H4' H 4.1413 0.01 . 52 20 8 DT H6 H 7.3623 0.01 . 53 20 8 DT H71 H 1.51388 0.01 . 54 20 8 DT H72 H 1.51388 0.01 . 55 20 8 DT H73 H 1.51388 0.01 . 56 21 9 DC H1' H 5.67649 0.01 . 57 21 9 DC H2' H 2.04057 0.01 . 58 21 9 DC H2'' H 2.39034 0.01 . 59 21 9 DC H3' H 4.86605 0.01 . 60 21 9 DC H4' H 4.12752 0.01 . 61 21 9 DC H5 H 5.62503 0.01 . 62 21 9 DC H6 H 7.46242 0.01 . 63 22 10 DG H1' H 5.86349 0.01 . 64 22 10 DG H2' H 2.6231 0.01 . 65 22 10 DG H2'' H 2.69728 0.01 . 66 22 10 DG H3' H 4.97984 0.01 . 67 22 10 DG H4' H 4.36372 0.01 . 68 22 10 DG H8 H 7.88674 0.01 . 69 23 11 DC H1' H 5.74921 0.01 . 70 23 11 DC H2' H 1.87875 0.01 . 71 23 11 DC H2'' H 2.32385 0.01 . 72 23 11 DC H3' H 4.81341 0.01 . 73 23 11 DC H4' H 4.1352 0.01 . 74 23 11 DC H5 H 5.44661 0.01 . 75 23 11 DC H6 H 7.31511 0.01 . 76 24 12 DG H1' H 6.16397 0.01 . 77 24 12 DG H2' H 2.61262 0.01 . 78 24 12 DG H2'' H 2.37063 0.01 . 79 24 12 DG H3' H 4.67263 0.01 . 80 24 12 DG H4' H 4.17258 0.01 . 81 24 12 DG H8 H 7.94141 0.01 . stop_ save_ save_assigned_chemical_shifts_2_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 $software_4 stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 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 13.10112 0.01 . 2 3 3 DC H41 H 8.35899 0.01 . 3 3 3 DC H42 H 6.49621 0.01 . 4 4 4 8OG H1 H 12.91015 0.01 . 5 4 4 8OG H7 H 10.08563 0.01 . 6 7 7 DT H3 H 13.7927 0.01 . 7 8 8 DT H3 H 13.82846 0.01 . 8 9 9 DC H41 H 8.45724 0.01 . 9 9 9 DC H42 H 6.87059 0.01 . 10 10 10 DG H1 H 12.84554 0.01 . 11 11 11 DC H41 H 8.52329 0.01 . 12 11 11 DC H42 H 6.71041 0.01 . stop_ save_ save_assigned_chemical_shifts_2_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 $software_4 stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 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 13.10112 0.01 . 2 15 3 DC H41 H 8.35899 0.01 . 3 15 3 DC H42 H 6.49621 0.01 . 4 16 4 8OG H1 H 12.91015 0.01 . 5 16 4 8OG H7 H 10.08563 0.01 . 6 19 7 DT H3 H 13.7927 0.01 . 7 20 8 DT H3 H 13.82846 0.01 . 8 21 9 DC H41 H 8.45724 0.01 . 9 21 9 DC H42 H 6.87059 0.01 . 10 22 10 DG H1 H 12.84554 0.01 . 11 23 11 DC H41 H 8.52329 0.01 . 12 23 11 DC H42 H 6.71041 0.01 . stop_ save_ save_assigned_chemical_shifts_3_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 $software_4 stop_ loop_ _Experiment_label '31P HETCOR' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _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 -4.02448 . . 2 3 3 DC P P -4.17371 . . 3 4 4 8OG P P -3.84605 . . 4 5 5 DA P P -3.67863 . . 5 10 10 DG P P -3.89015 . . 6 11 11 DC P P -4.07319 . . 7 12 12 DG P P -3.88409 . . stop_ save_ save_assigned_chemical_shifts_3_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 $software_4 stop_ loop_ _Experiment_label '31P HETCOR' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _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 -4.02448 . . 2 15 3 DC P P -4.17371 . . 3 16 4 8OG P P -3.84605 . . 4 17 5 DA P P -3.67863 . . 5 22 10 DG P P -3.89015 . . 6 23 11 DC P P -4.07319 . . 7 24 12 DG P P -3.88409 . . stop_ save_