data_34397 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Imidazole Polyamide-DNA complex NMR structure (5'-CGATGTACATCG-3') ; _BMRB_accession_number 34397 _BMRB_flat_file_name bmr34397.str _Entry_type original _Submission_date 2019-04-24 _Accession_date 2019-04-24 _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 Padroni G. . . 2 Withers J. M. . 3 Taladriz-Sender A. . . 4 Reichenbach L. F. . 5 Parkinson J. A. . 6 Burley G. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 271 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-21 original BMRB . stop_ _Original_release_date 2019-10-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Sequence-Selective Minor Groove Recognition of a DNA Duplex Containing Synthetic Genetic Components. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31117639 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Padroni G. . . 2 Withers J. M. . 3 Taladriz-Sender A. . . 4 Reichenbach L. F. . 5 Parkinson J. A. . 6 Burley G. A. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 141 _Journal_issue 24 _Journal_ASTM JACSAT _Journal_ISSN 1520-5126 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9555 _Page_last 9563 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "DNA (5'-(*(DC5)P*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*(DG3))-3')" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 entity_2 $entity_K4Z 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 entity_1 _Molecular_mass 3582.424 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; XGATGTACATCG ; loop_ _Residue_seq_code _Residue_label 1 DCZ 2 DG 3 DA 4 DT 5 DG 6 DT 7 DA 8 DC 9 DA 10 DT 11 DC 12 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DCZ _Saveframe_category polymer_residue _Mol_type 'DNA OH 5 PRIME TERMINUS' _Name_common 2'-DEOXYCYTIDINE _BMRB_code DCZ _PDB_code DCZ _Standard_residue_derivative . _Molecular_mass 227.217 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O2 O2 O . 0 . ? N4 N4 N . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? O3' O3' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? HN41 HN41 H . 0 . ? HN42 HN42 H . 0 . ? H1' H1' H . 0 . ? H2'1 H2'1 H . 0 . ? H2'2 H2'2 H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? HO3' HO3' H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? HO51 HO51 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 N1 C2 ? ? SING N1 C6 ? ? SING N1 C1' ? ? SING C2 N3 ? ? DOUB C2 O2 ? ? DOUB N3 C4 ? ? SING C4 C5 ? ? SING C4 N4 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING N4 HN41 ? ? SING N4 HN42 ? ? SING C1' C2' ? ? SING C1' O4' ? ? SING C1' H1' ? ? SING C2' C3' ? ? SING C2' H2'1 ? ? SING C2' H2'2 ? ? SING C3' C4' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O3' HO3' ? ? SING C5' O5' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING O5' HO51 ? ? stop_ save_ ############# # Ligands # ############# save_K4Z _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_K4Z (3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium)" _BMRB_code K4Z _PDB_code K4Z _Molecular_mass "1237.334 (1239.350)" _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C03 C03 C . 0 . ? C04 C04 C . 0 . ? C05 C05 C . 0 . ? N02 N02 N . 0 . ? N01 N01 N . 1 . ? C01 C01 C . 0 . ? C02 C02 C . 0 . ? C11 C11 C . 0 . ? N03 N03 N . 0 . ? O11 O11 O . 0 . ? C14 C14 C . 0 . ? N11 N11 N . 0 . ? O21 O21 O . 0 . ? C13 C13 C . 0 . ? N12 N12 N . 0 . ? O31 O31 O . 0 . ? C15 C15 C . 0 . ? N21 N21 N . 0 . ? O41 O41 O . 0 . ? CM1 CM1 C . 0 . ? N22 N22 N . 0 . ? O91 O91 O . 0 . ? C12 C12 C . 0 . ? N31 N31 N . 0 . ? O51 O51 O . 0 . ? C21 C21 C . 0 . ? O61 O61 O . 0 . ? C24 C24 C . 0 . ? N32 N32 N . 0 . ? O71 O71 O . 0 . ? C25 C25 C . 0 . ? N41 N41 N . 0 . ? O81 O81 O . 0 . ? CM2 CM2 C . 0 . ? N42 N42 N . 0 . ? C22 C22 C . 0 . ? N43 N43 N . 0 . ? C23 C23 C . 0 . ? C31 C31 C . 0 . ? N91 N91 N . 0 . ? C34 C34 C . 0 . ? N51 N51 N . 0 . ? C35 C35 C . 0 . ? N52 N52 N . 0 . ? CM3 CM3 C . 0 . ? N61 N61 N . 0 . ? C32 C32 C . 0 . ? N62 N62 N . 0 . ? C41 C41 C . 0 . ? N71 N71 N . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? N72 N72 N . 0 . ? C44 C44 C . 0 . ? CM4 CM4 C . 0 . ? C91 C91 C . 0 . ? C08 C08 C . 0 . ? C51 C51 C . 0 . ? C54 C54 C . 0 . ? C53 C53 C . 0 . ? C55 C55 C . 0 . ? CM5 CM5 C . 0 . ? C52 C52 C . 0 . ? C61 C61 C . 0 . ? C63 C63 C . 0 . ? C64 C64 C . 0 . ? C65 C65 C . 0 . ? CM6 CM6 C . 0 . ? C62 C62 C . 0 . ? C71 C71 C . 0 . ? C74 C74 C . 0 . ? C75 C75 C . 0 . ? CM7 CM7 C . 0 . ? C72 C72 C . 0 . ? C81 C81 C . 0 . ? C92 C92 C . 0 . ? C93 C93 C . 0 . ? C94 C94 C . 0 . ? C33 C33 C . 0 . ? C73 C73 C . 0 . ? C07 C07 C . 0 . ? C06 C06 C . 0 . ? O01 O01 O . 0 . ? N1 N1 N . 1 . ? C83 C83 C . 0 . ? N81 N81 N . 0 . ? C88 C88 C . 0 . ? C82 C82 C . 0 . ? N82 N82 N . 0 . ? C84 C84 C . 0 . ? H032 H032 H . 0 . ? H031 H031 H . 0 . ? H041 H041 H . 0 . ? H042 H042 H . 0 . ? H051 H051 H . 0 . ? H052 H052 H . 0 . ? HN02 HN02 H . 0 . ? H006 H006 H . 0 . ? H004 H004 H . 0 . ? H005 H005 H . 0 . ? H002 H002 H . 0 . ? H003 H003 H . 0 . ? H001 H001 H . 0 . ? HN03 HN03 H . 0 . ? H13 H13 H . 0 . ? HN1 HN1 H . 0 . ? H15 H15 H . 0 . ? H113 H113 H . 0 . ? H112 H112 H . 0 . ? H111 H111 H . 0 . ? HN2 HN2 H . 0 . ? HN3 HN3 H . 0 . ? H25 H25 H . 0 . ? H223 H223 H . 0 . ? H222 H222 H . 0 . ? H221 H221 H . 0 . ? HN4 HN4 H . 0 . ? H23 H23 H . 0 . ? HN9 HN9 H . 0 . ? H35 H35 H . 0 . ? HN5 HN5 H . 0 . ? H331 H331 H . 0 . ? H333 H333 H . 0 . ? H332 H332 H . 0 . ? HN6 HN6 H . 0 . ? HN7 HN7 H . 0 . ? H44 H44 H . 0 . ? H442 H442 H . 0 . ? H441 H441 H . 0 . ? H443 H443 H . 0 . ? H082 H082 H . 0 . ? H081 H081 H . 0 . ? H53 H53 H . 0 . ? H55 H55 H . 0 . ? H551 H551 H . 0 . ? H552 H552 H . 0 . ? H553 H553 H . 0 . ? H63 H63 H . 0 . ? H65 H65 H . 0 . ? H662 H662 H . 0 . ? H663 H663 H . 0 . ? H661 H661 H . 0 . ? H75 H75 H . 0 . ? H773 H773 H . 0 . ? H772 H772 H . 0 . ? H771 H771 H . 0 . ? H922 H922 H . 0 . ? H931 H931 H . 0 . ? H932 H932 H . 0 . ? H943 H943 H . 0 . ? H942 H942 H . 0 . ? H33 H33 H . 0 . ? H73 H73 H . 0 . ? H071 H071 H . 0 . ? H072 H072 H . 0 . ? H1 H1 H . 0 . ? H3 H3 H . 0 . ? H84 H84 H . 0 . ? H881 H881 H . 0 . ? H883 H883 H . 0 . ? H882 H882 H . 0 . ? H83 H83 H . 0 . ? H2 H2 H . 0 . ? HN01 HN01 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 CM6 N61 ? ? SING CM3 N31 ? ? DOUB O61 C61 ? ? SING CM5 N51 ? ? SING CM4 N41 ? ? SING N61 C65 ? ? SING N61 C62 ? ? DOUB O41 C41 ? ? SING C55 N51 ? ? DOUB C55 C54 ? ? SING C35 N31 ? ? DOUB C35 C34 ? ? SING N31 C32 ? ? SING N51 C52 ? ? SING C61 C62 ? ? SING C61 N52 ? ? DOUB C65 C64 ? ? DOUB C62 C63 ? ? DOUB O31 C31 ? ? SING N41 C42 ? ? SING N41 C44 ? ? SING C41 C42 ? ? SING C41 N32 ? ? SING C54 N52 ? ? SING C54 C53 ? ? SING C34 N32 ? ? SING C34 C33 ? ? DOUB O71 C71 ? ? SING C32 C31 ? ? DOUB C32 C33 ? ? DOUB C52 C53 ? ? SING C52 C51 ? ? SING C31 N22 ? ? DOUB C42 N42 ? ? DOUB O51 C51 ? ? SING C64 C63 ? ? SING C64 N62 ? ? DOUB C44 C43 ? ? SING C51 N91 ? ? SING CM7 N71 ? ? SING C71 N62 ? ? SING C71 C72 ? ? SING C25 N21 ? ? DOUB C25 C24 ? ? SING CM2 N21 ? ? SING N42 C43 ? ? SING C43 N43 ? ? SING N22 C24 ? ? SING N21 C22 ? ? DOUB O91 C91 ? ? SING C24 C23 ? ? SING N71 C72 ? ? SING N71 C75 ? ? SING N91 C94 ? ? DOUB C72 C73 ? ? SING N43 C91 ? ? SING C91 C92 ? ? SING C94 C93 ? ? DOUB C22 C23 ? ? SING C22 C21 ? ? DOUB C75 C74 ? ? SING C73 C74 ? ? DOUB O21 C21 ? ? SING C92 C93 ? ? SING C92 N1 ? ? SING C21 N12 ? ? SING C74 N72 ? ? SING N12 C14 ? ? SING N72 C81 ? ? DOUB O81 C81 ? ? SING C81 C82 ? ? DOUB C14 C15 ? ? SING C14 C13 ? ? SING C15 N11 ? ? DOUB C82 N82 ? ? SING C82 N81 ? ? DOUB C13 C12 ? ? SING N11 CM1 ? ? SING N11 C12 ? ? SING C88 N81 ? ? SING N82 C84 ? ? SING N81 C83 ? ? SING C12 C11 ? ? DOUB C84 C83 ? ? SING C11 N03 ? ? DOUB C11 O11 ? ? SING N03 C08 ? ? SING C08 C07 ? ? SING C07 C06 ? ? DOUB C06 O01 ? ? SING C06 N02 ? ? SING N02 C05 ? ? SING C05 C04 ? ? SING C04 C03 ? ? SING C03 N01 ? ? SING C02 N01 ? ? SING N01 C01 ? ? SING C03 H032 ? ? SING C03 H031 ? ? SING C04 H041 ? ? SING C04 H042 ? ? SING C05 H051 ? ? SING C05 H052 ? ? SING N02 HN02 ? ? SING C01 H006 ? ? SING C01 H004 ? ? SING C01 H005 ? ? SING C02 H002 ? ? SING C02 H003 ? ? SING C02 H001 ? ? SING N03 HN03 ? ? SING C13 H13 ? ? SING N12 HN1 ? ? SING C15 H15 ? ? SING CM1 H113 ? ? SING CM1 H112 ? ? SING CM1 H111 ? ? SING N22 HN2 ? ? SING N32 HN3 ? ? SING C25 H25 ? ? SING CM2 H223 ? ? SING CM2 H222 ? ? SING CM2 H221 ? ? SING N43 HN4 ? ? SING C23 H23 ? ? SING N91 HN9 ? ? SING C35 H35 ? ? SING N52 HN5 ? ? SING CM3 H331 ? ? SING CM3 H333 ? ? SING CM3 H332 ? ? SING N62 HN6 ? ? SING N72 HN7 ? ? SING C44 H44 ? ? SING CM4 H442 ? ? SING CM4 H441 ? ? SING CM4 H443 ? ? SING C08 H082 ? ? SING C08 H081 ? ? SING C53 H53 ? ? SING C55 H55 ? ? SING CM5 H551 ? ? SING CM5 H552 ? ? SING CM5 H553 ? ? SING C63 H63 ? ? SING C65 H65 ? ? SING CM6 H662 ? ? SING CM6 H663 ? ? SING CM6 H661 ? ? SING C75 H75 ? ? SING CM7 H773 ? ? SING CM7 H772 ? ? SING CM7 H771 ? ? SING C92 H922 ? ? SING C93 H931 ? ? SING C93 H932 ? ? SING C94 H943 ? ? SING C94 H942 ? ? SING C33 H33 ? ? SING C73 H73 ? ? SING C07 H071 ? ? SING C07 H072 ? ? SING N1 H3 ? ? SING N1 H1 ? ? SING C83 H84 ? ? SING C88 H881 ? ? SING C88 H883 ? ? SING C88 H882 ? ? SING C84 H83 ? ? SING N1 H2 ? ? SING N01 HN01 ? ? 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 $entity_1 Homo 9606 Eukaryota Metazoa Homo . 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 "1.3 mM DNA (5'-(*(DC5)P*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*(DG3))-3'), 1.3 mM Polyamide, 100 mM sodium phosphate, 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM 'natural abundance' $entity_K4Z 1.3 mM 'natural abundance' 'sodium phosphate' 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details "1.3 mM DNA (5'-(*(DC5)P*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*(DG3))-3'), 1.3 mM Polyamide, 100 mM sodium phosphate, 100% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM 'natural abundance' $entity_K4Z 1.3 mM 'natural abundance' 'sodium phosphate' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Amber _Version . 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 Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name MARDIGRAS _Version . loop_ _Vendor _Address _Electronic_address 'N. Ulyanov' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-31P_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P COSY' _Sample_label $sample_2 save_ save_1D_31P_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 31P' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 100 . mM pH 7.45 . pH pressure 1 . atm temperature 298 . 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 TSP H 1 'methyl protons' ppm 0 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-31P COSY' '1D 31P' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 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 DCZ H1' H 5.760 0.003 . 2 1 1 DCZ H2'1 H 1.850 0.003 . 3 1 1 DCZ H2'2 H 2.365 0.003 . 4 1 1 DCZ H3' H 4.707 0.003 . 5 1 1 DCZ H4' H 4.060 0.003 . 6 1 1 DCZ H5 H 5.876 0.000 . 7 1 1 DCZ H5'1 H 3.697 0.000 . 8 1 1 DCZ H6 H 7.583 0.001 . 9 2 2 DG H1 H 12.880 0.005 . 10 2 2 DG H1' H 5.433 0.002 . 11 2 2 DG H2' H 2.766 0.000 . 12 2 2 DG H2'' H 2.857 0.001 . 13 2 2 DG H3' H 5.032 0.002 . 14 2 2 DG H4' H 4.319 0.004 . 15 2 2 DG H5' H 3.976 0.000 . 16 2 2 DG H5'' H 4.096 0.000 . 17 2 2 DG H8 H 8.018 0.001 . 18 3 3 DA H1' H 6.351 0.002 . 19 3 3 DA H2 H 7.961 0.002 . 20 3 3 DA H2' H 2.827 0.003 . 21 3 3 DA H2'' H 3.009 0.001 . 22 3 3 DA H3' H 5.132 0.002 . 23 3 3 DA H4' H 4.517 0.003 . 24 3 3 DA H5' H 4.210 0.004 . 25 3 3 DA H5'' H 4.261 0.000 . 26 3 3 DA H8 H 8.437 0.001 . 27 4 4 DT H1' H 5.713 0.003 . 28 4 4 DT H2' H 2.499 0.003 . 29 4 4 DT H2'' H 2.582 0.002 . 30 4 4 DT H3 H 13.728 0.002 . 31 4 4 DT H3' H 5.033 0.002 . 32 4 4 DT H4' H 4.258 0.003 . 33 4 4 DT H6 H 7.418 0.003 . 34 4 4 DT H71 H 1.549 0.002 . 35 4 4 DT H72 H 1.549 0.002 . 36 4 4 DT H73 H 1.549 0.002 . 37 5 5 DG H1 H 12.287 0.002 . 38 5 5 DG H1' H 5.974 0.002 . 39 5 5 DG H2' H 2.584 0.004 . 40 5 5 DG H2'' H 2.619 0.000 . 41 5 5 DG H3' H 5.015 0.003 . 42 5 5 DG H4' H 4.209 0.001 . 43 5 5 DG H5' H 3.616 0.000 . 44 5 5 DG H5'' H 3.748 0.002 . 45 5 5 DG H8 H 7.961 0.001 . 46 5 5 DG H21 H 8.086 0.000 . 47 5 5 DG H22 H 7.842 0.000 . 48 6 6 DT H1' H 4.979 0.004 . 49 6 6 DT H2' H 1.690 0.001 . 50 6 6 DT H3 H 12.562 0.003 . 51 6 6 DT H3' H 4.557 0.002 . 52 6 6 DT H4' H 2.143 0.005 . 53 6 6 DT H5' H 3.387 0.002 . 54 6 6 DT H6 H 6.965 0.002 . 55 6 6 DT H71 H 1.311 0.002 . 56 6 6 DT H72 H 1.311 0.002 . 57 6 6 DT H73 H 1.311 0.002 . 58 7 7 DA H1' H 5.527 0.003 . 59 7 7 DA H2 H 8.042 0.003 . 60 7 7 DA H2' H 2.185 0.002 . 61 7 7 DA H2'' H 2.672 0.006 . 62 7 7 DA H3' H 4.663 0.004 . 63 7 7 DA H4' H 2.490 0.000 . 64 7 7 DA H5' H 3.389 0.000 . 65 7 7 DA H8 H 8.116 0.002 . 66 8 8 DC H1' H 5.261 0.004 . 67 8 8 DC H2' H 2.162 0.301 . 68 8 8 DC H2'' H 2.185 0.001 . 69 8 8 DC H3' H 4.518 0.003 . 70 8 8 DC H4' H 1.945 0.005 . 71 8 8 DC H5 H 5.245 0.003 . 72 8 8 DC H6 H 6.830 0.001 . 73 8 8 DC H41 H 6.348 0.002 . 74 8 8 DC H42 H 8.702 0.001 . 75 9 9 DA H1' H 5.522 0.002 . 76 9 9 DA H2 H 7.743 0.001 . 77 9 9 DA H2'' H 2.577 0.000 . 78 9 9 DA H3' H 4.646 0.003 . 79 9 9 DA H4' H 2.552 0.005 . 80 9 9 DA H5' H 3.425 0.000 . 81 9 9 DA H5'' H 3.582 0.005 . 82 9 9 DA H8 H 8.317 0.001 . 83 10 10 DT H1' H 5.702 0.004 . 84 10 10 DT H2' H 1.886 0.001 . 85 10 10 DT H2'' H 2.244 0.001 . 86 10 10 DT H3 H 13.600 0.001 . 87 10 10 DT H3' H 4.776 0.002 . 88 10 10 DT H4' H 3.916 0.001 . 89 10 10 DT H6 H 6.999 0.003 . 90 10 10 DT H71 H 1.412 0.002 . 91 10 10 DT H72 H 1.412 0.002 . 92 10 10 DT H73 H 1.412 0.002 . 93 11 11 DC H1' H 5.686 0.001 . 94 11 11 DC H2' H 2.011 0.001 . 95 11 11 DC H2'' H 2.351 0.002 . 96 11 11 DC H3' H 4.819 0.001 . 97 11 11 DC H4' H 4.120 0.002 . 98 11 11 DC H5 H 5.627 0.002 . 99 11 11 DC H6 H 7.436 0.001 . 100 11 11 DC H41 H 6.933 0.002 . 101 11 11 DC H42 H 8.559 0.001 . 102 12 12 DG H1' H 6.142 0.002 . 103 12 12 DG H2' H 2.354 0.001 . 104 12 12 DG H2'' H 2.589 0.001 . 105 12 12 DG H3' H 4.673 0.003 . 106 12 12 DG H4' H 4.177 0.002 . 107 12 12 DG H8 H 7.925 0.001 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-31P COSY' '1D 31P' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 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 DCZ H1' H 5.733 0.003 . 2 13 1 DCZ H2'1 H 1.938 0.004 . 3 13 1 DCZ H2'2 H 2.412 0.002 . 4 13 1 DCZ H3' H 4.714 0.002 . 5 13 1 DCZ H4' H 4.060 0.002 . 6 13 1 DCZ H5 H 5.895 0.001 . 7 13 1 DCZ H5'1 H 3.699 0.000 . 8 13 1 DCZ H5'2 H 3.723 0.001 . 9 13 1 DCZ H6 H 7.630 0.002 . 10 14 2 DG H1 H 12.808 0.000 . 11 14 2 DG H1' H 5.618 0.001 . 12 14 2 DG H2' H 2.762 0.002 . 13 14 2 DG H2'' H 2.878 0.002 . 14 14 2 DG H3' H 5.036 0.002 . 15 14 2 DG H4' H 4.352 0.002 . 16 14 2 DG H5' H 3.994 0.000 . 17 14 2 DG H5'' H 4.109 0.000 . 18 14 2 DG H8 H 7.999 0.001 . 19 15 3 DA H1' H 6.322 0.003 . 20 15 3 DA H2 H 7.888 0.001 . 21 15 3 DA H2' H 2.704 0.003 . 22 15 3 DA H2'' H 2.972 0.004 . 23 15 3 DA H3' H 5.101 0.002 . 24 15 3 DA H4' H 4.504 0.001 . 25 15 3 DA H5' H 4.222 0.000 . 26 15 3 DA H5'' H 4.262 0.003 . 27 15 3 DA H8 H 8.332 0.001 . 28 16 4 DT H1' H 5.570 0.002 . 29 16 4 DT H2' H 2.283 0.003 . 30 16 4 DT H2'' H 2.425 0.002 . 31 16 4 DT H3 H 13.493 0.002 . 32 16 4 DT H3' H 4.926 0.003 . 33 16 4 DT H4' H 4.125 0.002 . 34 16 4 DT H5' H 4.172 0.000 . 35 16 4 DT H5'' H 4.225 0.000 . 36 16 4 DT H6 H 7.303 0.002 . 37 16 4 DT H71 H 1.520 0.002 . 38 16 4 DT H72 H 1.520 0.002 . 39 16 4 DT H73 H 1.520 0.002 . 40 17 5 DG H1 H 12.804 0.002 . 41 17 5 DG H1' H 5.869 0.001 . 42 17 5 DG H2' H 2.763 0.005 . 43 17 5 DG H2'' H 2.885 0.000 . 44 17 5 DG H3' H 5.043 0.002 . 45 17 5 DG H4' H 4.433 0.002 . 46 17 5 DG H5' H 4.038 0.000 . 47 17 5 DG H5'' H 4.104 0.000 . 48 17 5 DG H8 H 8.078 0.001 . 49 17 5 DG H21 H 8.398 0.000 . 50 17 5 DG H22 H 7.578 0.000 . 51 18 6 DT H1' H 5.251 0.002 . 52 18 6 DT H2' H 1.715 0.001 . 53 18 6 DT H2'' H 2.245 0.004 . 54 18 6 DT H3 H 12.856 0.002 . 55 18 6 DT H3' H 4.629 0.004 . 56 18 6 DT H4' H 2.076 0.002 . 57 18 6 DT H5' H 3.408 0.001 . 58 18 6 DT H6 H 6.982 0.002 . 59 18 6 DT H71 H 1.477 0.002 . 60 18 6 DT H72 H 1.477 0.002 . 61 18 6 DT H73 H 1.477 0.002 . 62 19 7 DA H1' H 5.529 0.003 . 63 19 7 DA H2 H 8.025 0.001 . 64 19 7 DA H2'' H 2.699 0.004 . 65 19 7 DA H3' H 4.662 0.003 . 66 19 7 DA H4' H 2.488 0.000 . 67 19 7 DA H5' H 3.406 0.000 . 68 19 7 DA H8 H 8.157 0.001 . 69 20 8 DC H1' H 5.318 0.003 . 70 20 8 DC H2'' H 2.284 0.004 . 71 20 8 DC H3' H 4.535 0.003 . 72 20 8 DC H4' H 2.178 0.002 . 73 20 8 DC H5 H 5.279 0.003 . 74 20 8 DC H6 H 6.868 0.002 . 75 20 8 DC H41 H 6.458 0.002 . 76 20 8 DC H42 H 8.727 0.001 . 77 21 9 DA H1' H 5.494 0.002 . 78 21 9 DA H2 H 7.711 0.001 . 79 21 9 DA H2' H 2.173 0.000 . 80 21 9 DA H2'' H 2.482 0.003 . 81 21 9 DA H3' H 4.635 0.003 . 82 21 9 DA H4' H 2.836 0.001 . 83 21 9 DA H5' H 3.448 0.004 . 84 21 9 DA H8 H 8.284 0.001 . 85 22 10 DT H1' H 5.728 0.004 . 86 22 10 DT H2' H 1.826 0.001 . 87 22 10 DT H2'' H 2.095 0.002 . 88 22 10 DT H3 H 13.806 0.003 . 89 22 10 DT H4' H 3.756 0.003 . 90 22 10 DT H6 H 6.951 0.002 . 91 22 10 DT H71 H 1.365 0.002 . 92 22 10 DT H72 H 1.365 0.002 . 93 22 10 DT H73 H 1.365 0.002 . 94 23 11 DC H1' H 5.490 0.002 . 95 23 11 DC H2' H 2.095 0.002 . 96 23 11 DC H2'' H 2.308 0.001 . 97 23 11 DC H4' H 4.111 0.001 . 98 23 11 DC H5 H 5.655 0.001 . 99 23 11 DC H6 H 7.458 0.002 . 100 23 11 DC H41 H 6.951 0.003 . 101 23 11 DC H42 H 8.629 0.001 . 102 24 12 DG H1' H 6.164 0.001 . 103 24 12 DG H2' H 2.385 0.004 . 104 24 12 DG H2'' H 2.608 0.003 . 105 24 12 DG H3' H 4.676 0.004 . 106 24 12 DG H4' H 4.159 0.003 . 107 24 12 DG H8 H 7.934 0.001 . stop_ save_ save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-31P COSY' '1D 31P' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 1 101 1 K4Z H111 H 3.600 0.003 . 2 101 1 K4Z H112 H 3.600 0.003 . 3 101 1 K4Z H113 H 3.600 0.003 . 4 101 1 K4Z H221 H 3.685 0.003 . 5 101 1 K4Z H222 H 3.685 0.003 . 6 101 1 K4Z H223 H 3.685 0.003 . 7 101 1 K4Z H331 H 3.831 0.001 . 8 101 1 K4Z H332 H 3.831 0.001 . 9 101 1 K4Z H333 H 3.831 0.001 . 10 101 1 K4Z H441 H 3.967 0.001 . 11 101 1 K4Z H442 H 3.967 0.001 . 12 101 1 K4Z H443 H 3.967 0.001 . 13 101 1 K4Z H551 H 3.579 0.001 . 14 101 1 K4Z H552 H 3.579 0.001 . 15 101 1 K4Z H553 H 3.579 0.001 . 16 101 1 K4Z H661 H 3.823 0.004 . 17 101 1 K4Z H662 H 3.823 0.004 . 18 101 1 K4Z H663 H 3.823 0.004 . 19 101 1 K4Z H771 H 3.899 0.003 . 20 101 1 K4Z H772 H 3.899 0.003 . 21 101 1 K4Z H773 H 3.899 0.003 . 22 101 1 K4Z H881 H 3.955 0.002 . 23 101 1 K4Z H882 H 3.955 0.002 . 24 101 1 K4Z H883 H 3.955 0.002 . 25 101 1 K4Z H031 H 3.151 0.002 . 26 101 1 K4Z H041 H 1.934 0.000 . 27 101 1 K4Z H042 H 2.126 0.000 . 28 101 1 K4Z H051 H 2.960 0.000 . 29 101 1 K4Z H071 H 2.168 0.000 . 30 101 1 K4Z H072 H 1.691 0.003 . 31 101 1 K4Z H081 H 2.875 0.000 . 32 101 1 K4Z H13 H 6.309 0.003 . 33 101 1 K4Z H15 H 7.125 0.001 . 34 101 1 K4Z H23 H 6.320 0.004 . 35 101 1 K4Z H25 H 7.530 0.000 . 36 101 1 K4Z H33 H 6.249 0.002 . 37 101 1 K4Z H35 H 7.608 0.000 . 38 101 1 K4Z H44 H 7.518 0.002 . 39 101 1 K4Z H53 H 6.299 0.003 . 40 101 1 K4Z H55 H 7.162 0.001 . 41 101 1 K4Z H63 H 6.121 0.003 . 42 101 1 K4Z H65 H 7.643 0.001 . 43 101 1 K4Z H73 H 5.972 0.001 . 44 101 1 K4Z H75 H 7.566 0.000 . 45 101 1 K4Z H83 H 7.242 0.003 . 46 101 1 K4Z H84 H 7.053 0.001 . 47 101 1 K4Z H931 H 1.507 0.004 . 48 101 1 K4Z H941 H 2.249 0.002 . 49 101 1 K4Z HN02 H 8.080 0.002 . 50 101 1 K4Z HN1 H 9.298 0.002 . 51 101 1 K4Z HN2 H 10.695 0.002 . 52 101 1 K4Z HN3 H 9.906 0.001 . 53 101 1 K4Z HN4 H 11.178 0.001 . 54 101 1 K4Z HN5 H 9.113 0.002 . 55 101 1 K4Z HN6 H 10.185 0.002 . 56 101 1 K4Z HN7 H 9.665 0.002 . 57 101 1 K4Z HN9 H 7.926 0.001 . stop_ save_