data_25882 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural basis for DNA cleavage by the potent antiproliferative agent (-)-lomaiviticin A ; _BMRB_accession_number 25882 _BMRB_flat_file_name bmr25882.str _Entry_type original _Submission_date 2015-11-07 _Accession_date 2016-03-23 _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 Woo Christina M. . 2 Li Zhenwu . . 3 Paulson Eric . . 4 Herzon Seth B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 234 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2016-05-31 original author 'original release' stop_ _Original_release_date 2016-05-31 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for DNA cleavage by the potent antiproliferative agent (-)-lomaiviticin A ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26929332 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Woo Christina M. . 2 Li Zhenwu . . 3 Paulson Eric . . 4 Herzon Seth B. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 113 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2851 _Page_last 2856 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'dsDNA-lomaiviticin A complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "DNA (5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3')" $DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3') "DNA (5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3')" $DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3') 'lomaiviticin A' $entity_4JF 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(*GP*CP*TP*AP*TP*AP*GP*CP)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3') _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence ; GCTATAGC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DG 2 2 DC 3 3 DT 4 4 DA 5 5 DT 6 6 DA 7 7 DG 8 8 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_4JF _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "(1R,1'R,2S,2'S,3R,3'R,5a'R,10a'R,11aS)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11'-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino-hexopyranosyl]oxy}-2,2',3,3',4,4',5,5',5a',8',10,10',10a',11a-tetradecahydro-1H,1'H-3,3'-bibenzo[b]fluoren-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside ((1R,1'R,2S,2'S,3R,3'R,5aR,10aR,11a'S)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11'-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino-hexopyranosyl]oxy}[2,2',3,3',4,4',5,5',5a,8,10,10',10a,11a'-tetradecahydro-1H,1'H-[3,3'-bibenzo[b]fluorene]]-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside)" _BMRB_code 4JF _PDB_code 4JF _Molecular_mass 1375.468 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? O13 O13 O . 0 . ? O14 O14 O . 0 . ? O15 O15 O . 0 . ? O17 O17 O . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? N23 N23 N . 0 . ? N24 N24 N . 0 . ? O25 O25 O . 0 . ? C26 C26 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C31 C31 C . 0 . ? C34 C34 C . 0 . ? O38 O38 O . 0 . ? C39 C39 C . 0 . ? C41 C41 C . 0 . ? C42 C42 C . 0 . ? O43 O43 O . 0 . ? C44 C44 C . 0 . ? C45 C45 C . 0 . ? C46 C46 C . 0 . ? C48 C48 C . 0 . ? C51 C51 C . 0 . ? O55 O55 O . 0 . ? C56 C56 C . 0 . ? C57 C57 C . 0 . ? C58 C58 C . 0 . ? C59 C59 C . 0 . ? C60 C60 C . 0 . ? O61 O61 O . 0 . ? O62 O62 O . 0 . ? C63 C63 C . 0 . ? C64 C64 C . 0 . ? C65 C65 C . 0 . ? C66 C66 C . 0 . ? C67 C67 C . 0 . ? C68 C68 C . 0 . ? O71 O71 O . 0 . ? O73 O73 O . 0 . ? N75 N75 N . 0 . ? N76 N76 N . 0 . ? C77 C77 C . 0 . ? C78 C78 C . 0 . ? C79 C79 C . 0 . ? C80 C80 C . 0 . ? C81 C81 C . 0 . ? O88 O88 O . 0 . ? C89 C89 C . 0 . ? N93 N93 N . 0 . ? O94 O94 O . 0 . ? C96 C96 C . 0 . ? C0A C0A C . 0 . ? C4A C4A C . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? C7A C7A C . 0 . ? C8A C8A C . 0 . ? O5B O5B O . 0 . ? O6B O6B O . 0 . ? N8B N8B N . 0 . ? C9B C9B C . 0 . ? C3C C3C C . 0 . ? C7C C7C C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? C6D C6D C . 0 . ? C9D C9D C . 0 . ? C0E C0E C . 0 . ? O4E O4E O . 0 . ? C5E C5E C . 0 . ? O9E O9E O . 0 . ? O1F O1F O . 0 . ? C2F C2F C . 0 . ? C6F C6F C . 0 . ? C7F C7F C . 0 . ? C9F C9F C . 0 . ? C2G C2G C . 0 . ? C3G C3G C . 0 . ? O7G O7G O . 0 . ? O8G O8G O . 0 . ? O0H O0H O . 0 . ? C1H C1H C . 0 . ? C5H C5H C . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H16 H16 H . 0 . ? H18 H18 H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H27 H27 H . 0 . ? H30 H30 H . 0 . ? H33 H33 H . 0 . ? H32 H32 H . 0 . ? H37 H37 H . 0 . ? H35 H35 H . 0 . ? H36 H36 H . 0 . ? H40 H40 H . 0 . ? H47 H47 H . 0 . ? H50 H50 H . 0 . ? H49 H49 H . 0 . ? H53 H53 H . 0 . ? H52 H52 H . 0 . ? H54 H54 H . 0 . ? H5 H5 H . 0 . ? H69 H69 H . 0 . ? H6 H6 H . 0 . ? H70 H70 H . 0 . ? H9 H9 H . 0 . ? H72 H72 H . 0 . ? H74 H74 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H82 H82 H . 0 . ? H87 H87 H . 0 . ? H84 H84 H . 0 . ? H83 H83 H . 0 . ? H85 H85 H . 0 . ? H86 H86 H . 0 . ? H92 H92 H . 0 . ? H91 H91 H . 0 . ? H90 H90 H . 0 . ? H95 H95 H . 0 . ? H97 H97 H . 0 . ? H98 H98 H . 0 . ? H99 H99 H . 0 . ? H2A H2A H . 0 . ? H1A H1A H . 0 . ? H3A H3A H . 0 . ? H1B H1B H . 0 . ? H0B H0B H . 0 . ? H9A H9A H . 0 . ? H4B H4B H . 0 . ? H2B H2B H . 0 . ? H3B H3B H . 0 . ? H7B H7B H . 0 . ? H0C H0C H . 0 . ? H2C H2C H . 0 . ? H1C H1C H . 0 . ? H5C H5C H . 0 . ? H6C H6C H . 0 . ? H4C H4C H . 0 . ? H9C H9C H . 0 . ? H0D H0D H . 0 . ? H8C H8C H . 0 . ? H5D H5D H . 0 . ? H7D H7D H . 0 . ? H8D H8D H . 0 . ? H1E H1E H . 0 . ? H2E H2E H . 0 . ? H3E H3E H . 0 . ? H7E H7E H . 0 . ? H8E H8E H . 0 . ? H6E H6E H . 0 . ? H0F H0F H . 0 . ? H4F H4F H . 0 . ? H3F H3F H . 0 . ? H5F H5F H . 0 . ? H8F H8F H . 0 . ? H1G H1G H . 0 . ? H0G H0G H . 0 . ? H4G H4G H . 0 . ? H5G H5G H . 0 . ? H6G H6G H . 0 . ? H9G H9G H . 0 . ? H3H H3H H . 0 . ? H2H H2H H . 0 . ? H4H H4H H . 0 . ? H6H H6H H . 0 . ? H7H H7H H . 0 . ? H8H H8H 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 O73 C68 ? ? SING C3C N8B ? ? SING C68 C63 ? ? DOUB C68 C67 ? ? DOUB O61 C59 ? ? SING C63 C64 ? ? SING N76 N75 ? ? SING O15 C5 ? ? SING C59 C67 ? ? SING C59 C57 ? ? SING N8B C7A ? ? SING N8B C9B ? ? SING C7C C8A ? ? SING C67 C66 ? ? DOUB C6 C5 ? ? SING C6 C1 ? ? DOUB C64 C65 ? ? SING N75 C56 ? ? SING C7A C8A ? ? SING C7A C6A ? ? SING C5 C4 ? ? DOUB C1 C2 ? ? SING O6B C6A ? ? SING C8A O5B ? ? SING C57 C56 ? ? SING C57 C58 ? ? DOUB C56 C45 ? ? SING C66 C65 ? ? SING C66 C60 ? ? SING C65 O71 ? ? SING C6A C5A ? ? SING O5B C4A ? ? SING C5A C4A ? ? DOUB O13 C9 ? ? SING C4 C9 ? ? DOUB C4 C3 ? ? SING C2 C3 ? ? SING C2 O17 ? ? SING C58 C60 ? ? DOUB C58 C44 ? ? SING C4A O55 ? ? DOUB C60 O62 ? ? SING C9 C11 ? ? SING C45 C46 ? ? SING C45 C44 ? ? SING C3 C10 ? ? SING O55 C46 ? ? SING C46 C42 ? ? SING C44 C41 ? ? DOUB O38 C22 ? ? SING C11 C12 ? ? DOUB C11 C19 ? ? SING C51 C48 ? ? SING C10 C12 ? ? DOUB C10 O14 ? ? SING C22 C19 ? ? SING C22 C26 ? ? DOUB C41 O43 ? ? SING C41 C39 ? ? DOUB C12 C21 ? ? SING C42 C48 ? ? SING C42 C39 ? ? SING C42 O1D ? ? SING C19 C20 ? ? SING C6F O1D ? ? SING C6F C7F ? ? SING C6F O7G ? ? SING C39 C26 ? ? SING C26 C28 ? ? SING C7F C9F ? ? SING O7G C2G ? ? SING C21 C20 ? ? SING C21 N23 ? ? SING C20 C29 ? ? SING C28 C31 ? ? SING C28 C29 ? ? SING C28 O2D ? ? SING N23 N24 ? ? SING C31 C34 ? ? SING C9F O0H ? ? SING C9F C3G ? ? SING C29 O25 ? ? SING C2G C3G ? ? SING C2G C5H ? ? SING O25 C78 ? ? SING C1H O0H ? ? SING C3G O8G ? ? SING O2D C3D ? ? SING C79 C78 ? ? SING C79 C80 ? ? SING C78 O88 ? ? SING C3D O4E ? ? SING C3D C4D ? ? SING C9D C5E ? ? SING C9D O4E ? ? SING C9D C0E ? ? SING O88 C77 ? ? SING O94 C80 ? ? SING C80 C81 ? ? SING C4D C6D ? ? SING O9E C0E ? ? SING C6D C0E ? ? SING C6D O1F ? ? SING C77 C81 ? ? SING C77 C89 ? ? SING C81 N93 ? ? SING C2F O1F ? ? SING N93 C96 ? ? SING N93 C0A ? ? SING C1 H7 ? ? SING C6 H8 ? ? SING O15 H16 ? ? SING O17 H18 ? ? SING C20 H1 ? ? SING N23 H2 ? ? SING N24 H3 ? ? SING N24 H4 ? ? SING C26 H27 ? ? SING C29 H30 ? ? SING C31 H33 ? ? SING C31 H32 ? ? SING C34 H37 ? ? SING C34 H35 ? ? SING C34 H36 ? ? SING C39 H40 ? ? SING C46 H47 ? ? SING C48 H50 ? ? SING C48 H49 ? ? SING C51 H53 ? ? SING C51 H52 ? ? SING C51 H54 ? ? SING C57 H5 ? ? SING C63 H69 ? ? SING C63 H6 ? ? SING C64 H70 ? ? SING C66 H9 ? ? SING O71 H72 ? ? SING O73 H74 ? ? SING N75 H10 ? ? SING N76 H11 ? ? SING N76 H12 ? ? SING C77 H82 ? ? SING C78 H87 ? ? SING C79 H84 ? ? SING C79 H83 ? ? SING C80 H85 ? ? SING C81 H86 ? ? SING C89 H92 ? ? SING C89 H91 ? ? SING C89 H90 ? ? SING O94 H95 ? ? SING C96 H97 ? ? SING C96 H98 ? ? SING C96 H99 ? ? SING C0A H2A ? ? SING C0A H1A ? ? SING C0A H3A ? ? SING C4A H1B ? ? SING C5A H0B ? ? SING C5A H9A ? ? SING C6A H4B ? ? SING C7A H2B ? ? SING C8A H3B ? ? SING O6B H7B ? ? SING C9B H0C ? ? SING C9B H2C ? ? SING C9B H1C ? ? SING C3C H5C ? ? SING C3C H6C ? ? SING C3C H4C ? ? SING C7C H9C ? ? SING C7C H0D ? ? SING C7C H8C ? ? SING C3D H5D ? ? SING C4D H7D ? ? SING C4D H8D ? ? SING C6D H1E ? ? SING C9D H2E ? ? SING C0E H3E ? ? SING C5E H7E ? ? SING C5E H8E ? ? SING C5E H6E ? ? SING O9E H0F ? ? SING C2F H4F ? ? SING C2F H3F ? ? SING C2F H5F ? ? SING C6F H8F ? ? SING C7F H1G ? ? SING C7F H0G ? ? SING C9F H4G ? ? SING C2G H5G ? ? SING C3G H6G ? ? SING O8G H9G ? ? SING C1H H3H ? ? SING C1H H2H ? ? SING C1H H4H ? ? SING C5H H6H ? ? SING C5H H7H ? ? SING C5H H8H ? ? 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 $DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-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(*GP*CP*TP*AP*TP*AP*GP*CP)-3') 'chemical synthesis' . . . . . $entity_4JF 'chemical synthesis' . . . . . 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 $DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3') 2.2 uM 'natural abundance' $entity_4JF 1.1 uM 'natural abundance' 'sodium phospate' 10 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3') 2.2 uM 'natural abundance' $entity_4JF 1.1 uM 'natural abundance' 'sodium phospate' 10 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 14 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 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' 24 . mM pH 7.5 . pH pressure 1 . atm temperature 297 . 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 water H 1 protons ppm 4.80 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_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $AMBER stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name "DNA (5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-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 DG H1 H 12.93 0.02 1 2 1 1 DG H1' H 5.97 0.02 1 3 1 1 DG H2' H 2.66 0.02 2 4 1 1 DG H2'' H 2.75 0.02 2 5 1 1 DG H3' H 4.83 0.02 1 6 1 1 DG H4' H 4.23 0.02 1 7 1 1 DG H5' H 3.72 0.02 2 8 1 1 DG H5'' H 3.72 0.02 2 9 1 1 DG H8 H 7.96 0.02 1 10 2 2 DC H1' H 6.03 0.02 1 11 2 2 DC H2' H 2.12 0.02 2 12 2 2 DC H2'' H 2.51 0.02 2 13 2 2 DC H3' H 4.78 0.02 1 14 2 2 DC H4' H 4.2 0.02 1 15 2 2 DC H5 H 5.36 0.02 1 16 2 2 DC H5' H 4.19 0.02 2 17 2 2 DC H5'' H 4.19 0.02 2 18 2 2 DC H6 H 7.51 0.02 1 19 2 2 DC H41 H 6.69 0.02 2 20 2 2 DC H42 H 8.33 0.02 2 21 3 3 DT H1' H 5.67 0.02 1 22 3 3 DT H2' H 2.01 0.02 2 23 3 3 DT H2'' H 2.38 0.02 2 24 3 3 DT H3 H 13.02 0.02 1 25 3 3 DT H3' H 4.87 0.02 1 26 3 3 DT H5' H 4.11 0.02 2 27 3 3 DT H5'' H 4.11 0.02 2 28 3 3 DT H6 H 7.31 0.02 1 29 3 3 DT H71 H 1.64 0.02 1 30 3 3 DT H72 H 1.64 0.02 1 31 3 3 DT H73 H 1.64 0.02 1 32 4 4 DA H1' H 5.92 0.02 1 33 4 4 DA H2 H 8.34 0.02 1 34 4 4 DA H2' H 2.62 0.02 2 35 4 4 DA H2'' H 2.71 0.02 2 36 4 4 DA H3' H 5.09 0.02 1 37 4 4 DA H4' H 4.34 0.02 1 38 4 4 DA H5' H 4.15 0.02 2 39 4 4 DA H5'' H 4.15 0.02 2 40 4 4 DA H8 H 8.33 0.02 1 41 5 5 DT H1' H 5.97 0.02 1 42 5 5 DT H2' H 2.13 0.02 2 43 5 5 DT H2'' H 2.75 0.02 2 44 5 5 DT H3 H 11.11 0.02 1 45 5 5 DT H3' H 4.84 0.02 1 46 5 5 DT H4' H 4.02 0.02 1 47 5 5 DT H5' H 3.72 0.02 2 48 5 5 DT H5'' H 3.78 0.02 2 49 5 5 DT H6 H 6.94 0.02 1 50 5 5 DT H71 H 1.7 0.02 1 51 5 5 DT H72 H 1.7 0.02 1 52 5 5 DT H73 H 1.7 0.02 1 53 6 6 DA H1' H 6.41 0.02 1 54 6 6 DA H2 H 7.28 0.02 1 55 6 6 DA H2' H 2.45 0.02 2 56 6 6 DA H2'' H 2.64 0.02 2 57 6 6 DA H3' H 4.93 0.02 1 58 6 6 DA H4' H 4.23 0.02 1 59 6 6 DA H5' H 4.11 0.02 2 60 6 6 DA H5'' H 4.11 0.02 2 61 6 6 DA H8 H 7.86 0.02 1 62 7 7 DG H1 H 13.1 0.02 1 63 7 7 DG H1' H 5.81 0.02 1 64 7 7 DG H2' H 2.49 0.02 2 65 7 7 DG H2'' H 2.62 0.02 2 66 7 7 DG H3' H 4.94 0.02 1 67 7 7 DG H4' H 4.3 0.02 1 68 7 7 DG H5' H 4.15 0.02 2 69 7 7 DG H5'' H 4.18 0.02 2 70 7 7 DG H8 H 7.64 0.02 1 71 8 8 DC H1' H 6.14 0.02 1 72 8 8 DC H2' H 2.11 0.02 2 73 8 8 DC H2'' H 2.12 0.02 2 74 8 8 DC H3' H 4.48 0.02 1 75 8 8 DC H4' H 4.18 0.02 1 76 8 8 DC H5 H 5.32 0.02 1 77 8 8 DC H5' H 4.02 0.02 2 78 8 8 DC H5'' H 4.02 0.02 2 79 8 8 DC H6 H 7.37 0.02 1 80 8 8 DC H41 H 6.55 0.02 2 81 8 8 DC H42 H 8.11 0.02 2 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 NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name "DNA (5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-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 9 1 DG H1 H 12.93 0.02 1 2 9 1 DG H1' H 5.97 0.02 1 3 9 1 DG H2' H 2.66 0.02 2 4 9 1 DG H2'' H 2.75 0.02 2 5 9 1 DG H3' H 4.83 0.02 1 6 9 1 DG H4' H 4.23 0.02 1 7 9 1 DG H5' H 3.72 0.02 2 8 9 1 DG H5'' H 3.72 0.02 2 9 9 1 DG H8 H 7.96 0.02 1 10 10 2 DC H1' H 6.01 0.02 1 11 10 2 DC H2' H 2.1 0.02 2 12 10 2 DC H2'' H 2.5 0.02 2 13 10 2 DC H3' H 4.78 0.02 1 14 10 2 DC H4' H 4.2 0.02 1 15 10 2 DC H5 H 5.3 0.02 1 16 10 2 DC H5' H 4.19 0.02 2 17 10 2 DC H5'' H 4.19 0.02 2 18 10 2 DC H6 H 7.5 0.02 1 19 10 2 DC H41 H 6.64 0.02 2 20 10 2 DC H42 H 8.44 0.02 2 21 11 3 DT H1' H 5.71 0.02 1 22 11 3 DT H2' H 1.46 0.02 2 23 11 3 DT H2'' H 1.8 0.02 2 24 11 3 DT H3 H 13.6 0.02 1 25 11 3 DT H3' H 4.86 0.02 1 26 11 3 DT H4' H 4.25 0.02 1 27 11 3 DT H5' H 4.05 0.02 2 28 11 3 DT H5'' H 4.05 0.02 2 29 11 3 DT H6 H 7.09 0.02 1 30 11 3 DT H71 H 1.63 0.02 1 31 11 3 DT H72 H 1.63 0.02 1 32 11 3 DT H73 H 1.63 0.02 1 33 12 4 DA H1' H 6.49 0.02 1 34 12 4 DA H2 H 8.28 0.02 1 35 12 4 DA H2' H 2.75 0.02 2 36 12 4 DA H2'' H 3 0.02 2 37 12 4 DA H3' H 5.15 0.02 1 38 12 4 DA H4' H 4.24 0.02 1 39 12 4 DA H5' H 4.04 0.02 2 40 12 4 DA H5'' H 4.04 0.02 2 41 12 4 DA H8 H 8.6 0.02 1 42 13 5 DT H1' H 5.71 0.02 1 43 13 5 DT H2' H 2.03 0.02 2 44 13 5 DT H2'' H 2.19 0.02 2 45 13 5 DT H3 H 11.44 0.02 1 46 13 5 DT H3' H 4.89 0.02 1 47 13 5 DT H4' H 4.25 0.02 1 48 13 5 DT H5' H 3.64 0.02 2 49 13 5 DT H5'' H 3.84 0.02 2 50 13 5 DT H6 H 7.03 0.02 1 51 13 5 DT H71 H 1.69 0.02 1 52 13 5 DT H72 H 1.69 0.02 1 53 13 5 DT H73 H 1.69 0.02 1 54 14 6 DA H1' H 5.87 0.02 1 55 14 6 DA H2 H 7.76 0.02 1 56 14 6 DA H2' H 2.67 0.02 2 57 14 6 DA H2'' H 2.84 0.02 2 58 14 6 DA H3' H 5 0.02 1 59 14 6 DA H4' H 4.17 0.02 1 60 14 6 DA H5' H 3.8 0.02 2 61 14 6 DA H5'' H 3.8 0.02 2 62 14 6 DA H8 H 8.22 0.02 1 63 15 7 DG H1 H 13.1 0.02 1 64 15 7 DG H1' H 5.81 0.02 1 65 15 7 DG H2' H 2.66 0.02 2 66 15 7 DG H2'' H 2.75 0.02 2 67 15 7 DG H3' H 4.94 0.02 1 68 15 7 DG H4' H 4.3 0.02 1 69 15 7 DG H5' H 4.03 0.02 2 70 15 7 DG H5'' H 4.18 0.02 2 71 15 7 DG H8 H 7.64 0.02 1 72 16 8 DC H1' H 6.18 0.02 1 73 16 8 DC H2' H 2.11 0.02 2 74 16 8 DC H2'' H 2.12 0.02 2 75 16 8 DC H3' H 4.46 0.02 1 76 16 8 DC H4' H 4.47 0.02 1 77 16 8 DC H5 H 5.24 0.02 1 78 16 8 DC H5' H 4.02 0.02 2 79 16 8 DC H5'' H 4.02 0.02 2 80 16 8 DC H6 H 7.35 0.02 1 81 16 8 DC H41 H 6.52 0.02 2 82 16 8 DC H42 H 8.08 0.02 2 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $AMBER stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'lomaiviticin 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 17 1 4JF H109 H 2.51 0.02 1 2 17 1 4JF H110 H 2.23 0.02 1 3 17 1 4JF H111 H 4.99 0.02 1 4 17 1 4JF H112 H 2.98 0.02 1 5 17 1 4JF H113 H 4.04 0.02 1 6 17 1 4JF H114 H 4.17 0.02 1 7 17 1 4JF H120 H 2.98 0.02 1 8 17 1 4JF H121 H 2.98 0.02 1 9 17 1 4JF H122 H 2.98 0.02 1 10 17 1 4JF H124 H 3.1 0.02 1 11 17 1 4JF H125 H 3.1 0.02 1 12 17 1 4JF H126 H 3.1 0.02 1 13 17 1 4JF H128 H 2.09 0.02 1 14 17 1 4JF H129 H 2.09 0.02 1 15 17 1 4JF H130 H 2.09 0.02 1 16 17 1 4JF H135 H 6.02 0.02 1 17 17 1 4JF H137 H 2.04 0.02 1 18 17 1 4JF H138 H 1.71 0.02 1 19 17 1 4JF H141 H 4.04 0.02 1 20 17 1 4JF H142 H 4.12 0.02 1 21 17 1 4JF H143 H 3.28 0.02 1 22 17 1 4JF H146 H 1.31 0.02 1 23 17 1 4JF H147 H 1.31 0.02 1 24 17 1 4JF H148 H 1.31 0.02 1 25 17 1 4JF H153 H 3.73 0.02 1 26 17 1 4JF H154 H 3.73 0.02 1 27 17 1 4JF H155 H 3.73 0.02 1 28 17 1 4JF H158 H 6.02 0.02 1 29 17 1 4JF H16 H 12.36 0.02 1 30 17 1 4JF H160 H 1.71 0.02 1 31 17 1 4JF H161 H 2.04 0.02 1 32 17 1 4JF H164 H 4.04 0.02 1 33 17 1 4JF H165 H 4.12 0.02 1 34 17 1 4JF H166 H 3.28 0.02 1 35 17 1 4JF H172 H 3.61 0.02 1 36 17 1 4JF H173 H 3.61 0.02 1 37 17 1 4JF H174 H 3.61 0.02 1 38 17 1 4JF H176 H 1.31 0.02 1 39 17 1 4JF H18 H 13.44 0.02 1 40 17 1 4JF H27 H 3.85 0.02 1 41 17 1 4JF H30 H 5.72 0.02 1 42 17 1 4JF H32 H 2.21 0.02 1 43 17 1 4JF H33 H 2.04 0.02 1 44 17 1 4JF H35 H 1.21 0.02 1 45 17 1 4JF H36 H 1.21 0.02 1 46 17 1 4JF H37 H 1.21 0.02 1 47 17 1 4JF H40 H 3.81 0.02 1 48 17 1 4JF H47 H 5.45 0.02 1 49 17 1 4JF H49 H 2.11 0.02 1 50 17 1 4JF H50 H 1.97 0.02 1 51 17 1 4JF H52 H 1.15 0.02 1 52 17 1 4JF H53 H 1.15 0.02 1 53 17 1 4JF H54 H 1.15 0.02 1 54 17 1 4JF H69 H 6.6 0.02 1 55 17 1 4JF H7 H 6.65 0.02 1 56 17 1 4JF H70 H 5.47 0.02 1 57 17 1 4JF H72 H 12.3 0.02 1 58 17 1 4JF H74 H 13.9 0.02 1 59 17 1 4JF H8 H 5.97 0.02 1 60 17 1 4JF H82 H 4.13 0.02 1 61 17 1 4JF H83 H 2.52 0.02 1 62 17 1 4JF H84 H 2.13 0.02 1 63 17 1 4JF H85 H 4.25 0.02 1 64 17 1 4JF H86 H 3.13 0.02 1 65 17 1 4JF H87 H 5.04 0.02 1 66 17 1 4JF H90 H 2.1 0.02 1 67 17 1 4JF H91 H 2.1 0.02 1 68 17 1 4JF H92 H 2.1 0.02 1 69 17 1 4JF H97 H 3.13 0.02 1 70 17 1 4JF H98 H 3.13 0.02 1 71 17 1 4JF H99 H 3.13 0.02 1 stop_ save_