data_5739 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mispairing of the Deoxycytosine with Deoxyadenosine 5' to the 8, 9-Dihydro-8-(N7-guanyl)-9-Hydroxy-Aflatoxin B1 Adduct : Structural study based on NMR ; _BMRB_accession_number 5739 _BMRB_flat_file_name bmr5739.str _Entry_type original _Submission_date 2003-03-14 _Accession_date 2003-03-14 _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 Stone M. P. . 2 Giri I. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 203 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-16 update BMRB 'update DNA residue label to two-letter code' 2003-08-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Wobble dC.dA Pairing 5' to the Cationic Guanine N7 8,9-Dihydro-8-(N7-guanyl)-9-Hydroxyaflatoxin B1 Adduct: Implications for Nontargeted AFB1 Mutagenesis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22680616 _PubMed_ID 12795597 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Giri I. . . 2 Stone M. P. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7023 _Page_last 7034 _Year 2003 _Details . loop_ _Keyword "Aflatoxin B1 adduct 5' to AC mismatch" 'Major conformation' stop_ save_ ################################## # Molecular system description # ################################## save_system_DEOXYRIBONUCLEIC_ACID _Saveframe_category molecular_system _Mol_system_name 5'-D(*AP*CP*AP*TP*CP*XP*AP*TP*CP*T)-3' _Abbreviation_common 5'-D(*AP*CP*AP*TP*CP*XP*AP*TP*CP*T)-3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DEOXYRIBONUCLEIC ACID chain A' $DEOXYRIBONUCLEIC_ACID_A 'DEOXYRIBONUCLEIC ACID chain B' $DEOXYRIBONUCLEIC_ACID_B 'AFLATOXIN B1' $AFN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DEOXYRIBONUCLEIC_ACID_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-D(*AP*CP*AP*TP*CP*GP*AP*TP*CP*T)-3' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence ACATCGATCT loop_ _Residue_seq_code _Residue_label 1 DA 2 DC 3 DA 4 DT 5 DC 6 DG 7 DA 8 DT 9 DC 10 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DEOXYRIBONUCLEIC_ACID_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-D(*AP*GP*AP*TP*CP*AP*AP*TP*GP*T)-3' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence AGATCAATGT loop_ _Residue_seq_code _Residue_label 1 DA 2 DG 3 DA 4 DT 5 DC 6 DA 7 DA 8 DT 9 DG 10 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_AFN _Saveframe_category ligand _Mol_type non-polymer _Name_common "AFN (8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1)" _BMRB_code . _PDB_code AFN _Molecular_mass 330.289 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 16 09:56:48 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons 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 . ? C5A C5A C . 0 . ? C5B C5B C . 0 . ? C4B C4B C . 0 . ? O4 O4 O . 0 . ? CM CM C . 0 . ? C4A C4A C . 0 . ? C10 C10 C . 0 . ? O10 O10 O . 0 . ? C11 C11 C . 0 . ? O11 O11 O . 0 . ? C12 C12 C . 0 . ? C3A C3A C . 0 . ? C3 C3 C . 0 . ? C2A C2A C . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? H8A2 H8A2 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 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H2A1 H2A1 H . 0 . ? H2A2 H2A2 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 C8A C9 ? ? SING C8A O7 ? ? SING C8A H8A2 ? ? 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 C5A ? ? SING C9B C10 ? ? SING O7 C6A ? ? SING C6A O6A ? ? SING C6A H6A ? ? SING O6A C5A ? ? SING C5A 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 C10 ? ? SING C4A C3A ? ? SING C10 O10 ? ? SING O10 C11 ? ? DOUB C11 O11 ? ? SING C11 C12 ? ? DOUB C12 C3A ? ? SING C12 C1 ? ? SING C3A C3 ? ? SING C3 C2A ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C2A C1 ? ? SING C2A H2A1 ? ? SING C2A H2A2 ? ? DOUB C1 O1 ? ? 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 $DEOXYRIBONUCLEIC_ACID_A . . . . . . $DEOXYRIBONUCLEIC_ACID_B . . . . . . 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 $DEOXYRIBONUCLEIC_ACID_A . . . . . . $DEOXYRIBONUCLEIC_ACID_B . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DEOXYRIBONUCLEIC_ACID_A . mM . $DEOXYRIBONUCLEIC_ACID_B . mM . 'sodium phosphate' 0.01 M . NaCl 0.1 M . Na2EDTA 0.05 mM . D2O 99.96 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DEOXYRIBONUCLEIC_ACID_A . mM . $DEOXYRIBONUCLEIC_ACID_B . mM . 'sodium phosphate' 0.01 M . NaCl 0.1 M . Na2EDTA 0.05 mM . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 6.5 loop_ _Task refinement stop_ _Details Brunger save_ save_InsightII _Saveframe_category software _Name InsightII _Version 2000 loop_ _Task 'structure solution' stop_ _Details 'Accelaris Inc' save_ save_FELIX _Saveframe_category software _Name FELIX _Version '97, 2000' loop_ _Task 'data analysis' stop_ _Details 'Accelaris INC' save_ save_MARDIGRAS _Saveframe_category software _Name MARDIGRAS _Version '5.2, 6.2' loop_ _Task 'iterative matrix relaxation' stop_ _Details 'Borgias, B. A., & James, T. L.' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 6.0 loop_ _Task refinement stop_ _Details Case save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3 loop_ _Task collection stop_ _Details 'Bruker Inc' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_P-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name P-COSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name P-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 . n/a temperature 278 . K 'ionic strength' 0.11 . M pressure 1 . atm stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 . n/a temperature 278 . K 'ionic strength' 0.11 . M pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 . H 1 . ppm . . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'DEOXYRIBONUCLEIC ACID chain A' _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 DA H8 H 8.18 . 1 2 . 1 DA H2 H 7.85 . 1 3 . 1 DA H1' H 6.13 . 1 4 . 1 DA H2' H 2.61 . 1 5 . 1 DA H2'' H 2.78 . 1 6 . 1 DA H3' H 4.8 . 1 7 . 1 DA H4' H 4.23 . 1 8 . 1 DA H5' H 3.71 . 1 9 . 1 DA H5'' H 3.71 . 1 10 . 2 DC H6 H 7.38 . 1 11 . 2 DC H5 H 5.33 . 1 12 . 2 DC H1' H 5.34 . 1 13 . 2 DC H2' H 2.12 . 1 14 . 2 DC H2'' H 2.38 . 1 15 . 2 DC H3' H 4.81 . 1 16 . 2 DC H4' H 4.16 . 1 17 . 2 DC H5' H 4.10 . 1 18 . 2 DC H5'' H 3.7 . 1 19 . 2 DC H41 H 8.27 . 2 20 . 2 DC H42 H 6.76 . 2 21 . 3 DA H8 H 8.28 . 1 22 . 3 DA H2 H 7.66 . 1 23 . 3 DA H1' H 6.25 . 1 24 . 3 DA H2' H 2.63 . 1 25 . 3 DA H2'' H 2.88 . 1 26 . 3 DA H3' H 5.01 . 1 27 . 3 DA H4' H 4.4 . 1 28 . 3 DA H5' H 4.14 . 1 29 . 3 DA H5'' H 4.05 . 1 30 . 4 DT H6 H 6.73 . 1 31 . 4 DT H1' H 5.89 . 1 32 . 4 DT H2' H 1.62 . 1 33 . 4 DT H2'' H 2.18 . 1 34 . 4 DT H3' H 4.8 . 1 35 . 4 DT H71 H 1.36 . 1 36 . 4 DT H72 H 1.36 . 1 37 . 4 DT H73 H 1.36 . 1 38 . 4 DT H5' H 4.11 . 1 39 . 4 DT H3 H 13.51 . 1 40 . 5 DC H6 H 7.9 . 1 41 . 5 DC H5 H 6.02 . 1 42 . 5 DC H1' H 5.89 . 1 43 . 5 DC H2' H 2.47 . 1 44 . 5 DC H2'' H 2.47 . 1 45 . 5 DC H3' H 4.8 . 1 46 . 5 DC H4' H 4.31 . 1 47 . 5 DC H5' H 4.05 . 1 48 . 5 DC H5'' H 4.12 . 1 49 . 5 DC H41 H 8.5 . 1 50 . 6 DG H8 H 9.31 . 1 51 . 6 DG H1' H 5.51 . 1 52 . 6 DG H2' H 2.46 . 1 53 . 6 DG H2'' H 2.72 . 1 54 . 6 DG H3' H 4.87 . 1 55 . 6 DG H4' H 4.44 . 1 56 . 6 DG H5' H 4.06 . 1 57 . 6 DG H5'' H 4.19 . 1 58 . 7 DA H8 H 8.24 . 1 59 . 7 DA H2 H 7.89 . 1 60 . 7 DA H1' H 6.24 . 1 61 . 7 DA H2' H 2.63 . 1 62 . 7 DA H2'' H 2.9 . 1 63 . 7 DA H3' H 4.86 . 1 64 . 7 DA H4' H 4.42 . 1 65 . 7 DA H5' H 4.16 . 1 66 . 7 DA H5'' H 4.00 . 1 67 . 8 DT H6 H 7.19 . 1 68 . 8 DT H1' H 5.92 . 1 69 . 8 DT H2' H 2.05 . 1 70 . 8 DT H2'' H 2.43 . 1 71 . 8 DT H3' H 4.83 . 1 72 . 8 DT H4' H 4.28 . 1 73 . 8 DT H71 H 1.25 . 1 74 . 8 DT H72 H 1.25 . 1 75 . 8 DT H73 H 1.25 . 1 76 . 8 DT H5' H 4.12 . 1 77 . 8 DT H3 H 13.59 . 1 78 . 9 DC H6 H 7.59 . 1 79 . 9 DC H5 H 5.58 . 1 80 . 9 DC H1' H 6.04 . 1 81 . 9 DC H2' H 2.19 . 1 82 . 9 DC H2'' H 2.46 . 1 83 . 9 DC H3' H 4.76 . 1 84 . 9 DC H4' H 4.17 . 1 85 . 9 DC H5' H 4.07 . 1 86 . 9 DC H5'' H 4.03 . 1 87 . 9 DC H41 H 8.35 . 2 88 . 9 DC H42 H 7.18 . 2 89 . 10 DT H6 H 7.46 . 1 90 . 10 DT H1' H 6.18 . 1 91 . 10 DT H2' H 2.23 . 1 92 . 10 DT H2'' H 2.23 . 1 93 . 10 DT H3' H 4.54 . 1 94 . 10 DT H4' H 4.17 . 1 95 . 10 DT H71 H 1.62 . 1 96 . 10 DT H72 H 1.62 . 1 97 . 10 DT H73 H 1.62 . 1 98 . 10 DT H5' H 3.99 . 1 stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'DEOXYRIBONUCLEIC ACID chain B' _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 DA H8 H 7.96 . 1 2 . 1 DA H2 H 7.71 . 1 3 . 1 DA H1' H 5.86 . 1 4 . 1 DA H2' H 2.47 . 1 5 . 1 DA H2'' H 2.63 . 1 6 . 1 DA H3' H 4.79 . 1 7 . 1 DA H4' H 4.19 . 1 8 . 2 DG H8 H 7.78 . 1 9 . 2 DG H1' H 5.51 . 1 10 . 2 DG H2' H 2.69 . 1 11 . 2 DG H2'' H 2.73 . 1 12 . 2 DG H3' H 4.79 . 1 13 . 2 DG H4' H 4.32 . 1 14 . 2 DG H5' H 4.1 . 1 15 . 2 DG H5'' H 3.63 . 1 16 . 2 DG H1 H 12.60 . 1 17 . 3 DA H8 H 8.14 . 1 18 . 3 DA H2 H 7.89 . 1 19 . 3 DA H1' H 6.23 . 1 20 . 3 DA H2' H 2.59 . 1 21 . 3 DA H2'' H 2.83 . 1 22 . 3 DA H3' H 4.92 . 1 23 . 3 DA H4' H 4.45 . 1 24 . 3 DA H5' H 4.17 . 1 25 . 3 DA H5'' H 4.2 . 1 26 . 4 DT H6 H 7.18 . 1 27 . 4 DT H1' H 5.89 . 1 28 . 4 DT H2' H 1.93 . 1 29 . 4 DT H2'' H 2.44 . 1 30 . 4 DT H3' H 4.79 . 1 31 . 4 DT H4' H 4.22 . 1 32 . 4 DT H71 H 1.26 . 1 33 . 4 DT H72 H 1.26 . 1 34 . 4 DT H73 H 1.26 . 1 35 . 4 DT H5' H 3.9 . 1 36 . 4 DT H3 H 13.65 . 1 37 . 5 DC H6 H 7.59 . 1 38 . 5 DC H5 H 5.65 . 1 39 . 5 DC H1' H 5.8 . 1 40 . 5 DC H2' H 2.45 . 1 41 . 5 DC H2'' H 2.33 . 1 42 . 5 DC H3' H 4.81 . 1 43 . 5 DC H4' H 4.4 . 1 44 . 5 DC H5' H 3.92 . 1 45 . 5 DC H5'' H 3.92 . 1 46 . 6 DA H8 H 7.92 . 1 47 . 6 DA H1' H 5.48 . 1 48 . 6 DA H2' H 2.67 . 1 49 . 6 DA H2'' H 2.75 . 1 50 . 6 DA H3' H 4.89 . 1 51 . 6 DA H4' H 4.29 . 1 52 . 6 DA H5' H 4.05 . 1 53 . 6 DA H5'' H 4.11 . 1 54 . 7 DA H8 H 8.23 . 1 55 . 7 DA H2 H 7.76 . 1 56 . 7 DA H1' H 6.20 . 1 57 . 7 DA H2' H 2.57 . 1 58 . 7 DA H2'' H 2.85 . 1 59 . 7 DA H3' H 4.8 . 1 60 . 7 DA H4' H 4.43 . 1 61 . 7 DA H5' H 3.90 . 1 62 . 7 DA H5'' H 4.11 . 1 63 . 8 DT H6 H 7.08 . 1 64 . 8 DT H1' H 5.65 . 1 65 . 8 DT H2' H 1.91 . 1 66 . 8 DT H2'' H 2.27 . 1 67 . 8 DT H3' H 4.81 . 1 68 . 8 DT H4' H 4.26 . 1 69 . 8 DT H3 H 13.52 . 1 70 . 8 DT H5' H 4.11 . 1 71 . 8 DT H71 H 1.27 . 1 72 . 8 DT H72 H 1.27 . 1 73 . 8 DT H73 H 1.27 . 1 74 . 9 DG H8 H 7.85 . 1 75 . 9 DG H1' H 5.96 . 1 76 . 9 DG H2' H 2.56 . 1 77 . 9 DG H2'' H 2.67 . 1 78 . 9 DG H3' H 4.91 . 1 79 . 9 DG H4' H 4.34 . 1 80 . 9 DG H5' H 4.11 . 1 81 . 9 DG H5'' H 4.09 . 1 82 . 9 DG H1 H 12.53 . 1 83 . 10 DT H6 H 7.27 . 1 84 . 10 DT H1' H 6.15 . 1 85 . 10 DT H2' H 2.18 . 1 86 . 10 DT H2'' H 2.18 . 1 87 . 10 DT H3' H 4.52 . 1 88 . 10 DT H4' H 4.35 . 1 89 . 10 DT H71 H 1.38 . 1 90 . 10 DT H72 H 1.38 . 1 91 . 10 DT H73 H 1.38 . 1 92 . 10 DT H5' H 4.02 . 1 93 . 10 DT H5'' H 3.61 . 1 stop_ save_ save_chemical_shift_set_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'AFLATOXIN B1' _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 AFN H8A H 6.26 . 1 2 . 1 AFN H9 H 5.91 . 1 3 . 1 AFN H6A H 6.63 . 1 4 . 1 AFN H9A H 3.93 . 1 5 . 1 AFN H5B H 6.06 . 1 6 . 1 AFN HM1 H 3.63 . 1 7 . 1 AFN HM2 H 3.63 . 1 8 . 1 AFN HM3 H 3.63 . 1 9 . 1 AFN H2A1 H 1.59 . 1 10 . 1 AFN H2A2 H 2.05 . 1 11 . 1 AFN H31 H 2.33 . 1 12 . 1 AFN H32 H 2.45 . 1 stop_ save_