data_34157 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NtMe polyamide in complex with 5'CGATGTACATCG3'- hairpin polyamides studies ; _BMRB_accession_number 34157 _BMRB_flat_file_name bmr34157.str _Entry_type original _Submission_date 2017-07-05 _Accession_date 2017-07-05 _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 Parkinson J. . . 3 Burley G. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 24 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 428 "13C chemical shifts" 131 "31P chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-22 update BMRB 'update entry citation' 2017-12-14 original author 'original release' stop_ _Original_release_date 2017-08-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of DNA duplex distortion induced by thiazole-containing hairpin polyamides. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29194552 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Padroni Giacomo . . 2 Parkinson John A. . 3 Fox Keith R. . 4 Burley Glenn A. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 46 _Journal_issue 1 _Journal_ISSN 1362-4962 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 42 _Page_last 53 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 'entity_2, 1' $entity_9T5 'entity_3, 1' $entity_PYB 'entity_3, 2' $entity_PYB 'entity_3, 3' $entity_PYB 'entity_4, 1' $entity_ABU 'entity_5, 1' $entity_IMT 'entity_3, 4' $entity_PYB 'entity_3, 5' $entity_PYB 'entity_3, 6' $entity_PYB 'entity_6, 1' $entity_9T8 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*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3')" _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_9T5 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '5-methyl-1,3-thiazole-4-carboxylic acid' _BMRB_code 9T5 _PDB_code 9T5 _Molecular_mass 143.164 _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 O81 O81 O . 0 . ? C81 C81 C . 0 . ? C82 C82 C . 0 . ? C84 C84 C . 0 . ? CM8 CM8 C . 0 . ? S81 S81 S . 0 . ? C83 C83 C . 0 . ? N81 N81 N . 0 . ? O1 O1 O . 0 . ? H883 H883 H . 0 . ? H881 H881 H . 0 . ? H882 H882 H . 0 . ? H83 H83 H . 0 . ? H1 H1 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 C83 S81 ? ? DOUB C83 N81 ? ? SING S81 C84 ? ? SING N81 C82 ? ? DOUB C84 C82 ? ? SING C84 CM8 ? ? SING C82 C81 ? ? DOUB C81 O81 ? ? SING C81 O1 ? ? SING CM8 H883 ? ? SING CM8 H881 ? ? SING CM8 H882 ? ? SING C83 H83 ? ? SING O1 H1 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_PYB _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID' _BMRB_code PYB _PDB_code PYB _Molecular_mass 140.140 _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 N N N . 0 . ? CA CA C . 0 . ? CB1 CB1 C . 0 . ? CB CB C . 0 . ? CG1 CG1 C . 0 . ? NG2 NG2 N . 0 . ? CD CD C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HB1 HB1 H . 0 . ? HB HB H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA CB1 ? ? DOUB CA CB ? ? DOUB CB1 CG1 ? ? SING CB1 HB1 ? ? SING CB NG2 ? ? SING CB HB ? ? SING CG1 NG2 ? ? SING CG1 C ? ? SING NG2 CD ? ? SING CD HD1 ? ? SING CD HD2 ? ? SING CD HD3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_ABU _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'GAMMA-AMINO-BUTANOIC ACID' _BMRB_code ABU _PDB_code ABU _Molecular_mass 103.120 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HE2 HE2 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 N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA CB ? ? SING CA HA1 ? ? SING CA HA2 ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD ? ? SING CG HG1 ? ? SING CG HG2 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HE2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_IMT _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID' _BMRB_code IMT _PDB_code IMT _Molecular_mass 141.128 _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 N N N . 0 . ? CA CA C . 0 . ? NB1 NB1 N . 0 . ? CB CB C . 0 . ? CG1 CG1 C . 0 . ? NG2 NG2 N . 0 . ? CD CD C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? HN2 HN2 H . 0 . ? H H H . 0 . ? HB HB H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HXT HXT 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 N CA ? ? SING N HN2 ? ? SING N H ? ? SING CA NB1 ? ? DOUB CA CB ? ? DOUB NB1 CG1 ? ? SING CB NG2 ? ? SING CB HB ? ? SING CG1 NG2 ? ? SING CG1 C ? ? SING NG2 CD ? ? SING CD HD1 ? ? SING CD HD2 ? ? SING CD HD3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_9T8 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium _BMRB_code 9T8 _PDB_code 9T8 _Molecular_mass 175.272 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C01 C01 C . 0 . ? N02 N02 N . 0 . ? C03 C03 C . 0 . ? C05 C05 C . 0 . ? C06 C06 C . 0 . ? C07 C07 C . 0 . ? C04 C04 C . 0 . ? N01 N01 N . 1 . ? C02 C02 C . 0 . ? N03 N03 N . 1 . ? C08 C08 C . 0 . ? O01 O01 O . 0 . ? H006 H006 H . 0 . ? H004 H004 H . 0 . ? H005 H005 H . 0 . ? HN02 HN02 H . 0 . ? H031 H031 H . 0 . ? H032 H032 H . 0 . ? H052 H052 H . 0 . ? H051 H051 H . 0 . ? H072 H072 H . 0 . ? H071 H071 H . 0 . ? H042 H042 H . 0 . ? H041 H041 H . 0 . ? HN01 HN01 H . 0 . ? H001 H001 H . 0 . ? H002 H002 H . 0 . ? H003 H003 H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? HN03 HN03 H . 0 . ? H081 H081 H . 0 . ? H082 H082 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 C01 N01 ? ? SING N01 C03 ? ? SING N01 C02 ? ? SING C03 C04 ? ? SING C04 C05 ? ? SING C05 N02 ? ? SING N02 C06 ? ? DOUB C06 O01 ? ? SING C06 C07 ? ? SING C07 C08 ? ? SING C08 N03 ? ? SING C01 H006 ? ? SING C01 H004 ? ? SING C01 H005 ? ? SING N02 HN02 ? ? SING C03 H031 ? ? SING C03 H032 ? ? SING C05 H052 ? ? SING C05 H051 ? ? SING C07 H072 ? ? SING C07 H071 ? ? SING C04 H042 ? ? SING C04 H041 ? ? SING N01 HN01 ? ? SING C02 H001 ? ? SING C02 H002 ? ? SING C02 H003 ? ? SING N03 H1 ? ? SING N03 H2 ? ? SING N03 HN03 ? ? SING C08 H081 ? ? SING C08 H082 ? ? 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 Human 9606 Eukaryota Metazoa Homo sapiens 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 nM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 1.3 mM PA6, 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 nM 'natural abundance' PA6 1.3 mM 'natural abundance' Phosphate 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details "1.3 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 1.3 mM PA6, 100% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM 'natural abundance' PA6 1.3 mM 'natural abundance' Phosphate 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing 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 'geometry optimization' stop_ _Details . save_ save_software_4 _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_ ######################### # 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_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_1H-31P_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-31P COSY' _Sample_label $sample_2 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_1H-1H_NOESY_6 _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 7.4 . 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 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_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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 5.759 0.001 1 2 1 1 DCZ H2'1 H 1.851 0.002 1 3 1 1 DCZ H2'2 H 2.372 0.001 1 4 1 1 DCZ H3' H 4.699 0.002 1 5 1 1 DCZ H4' H 4.058 0.001 1 6 1 1 DCZ H5 H 5.879 0.000 1 7 1 1 DCZ H5'1 H 3.707 0.000 1 8 1 1 DCZ H5'2 H 3.707 0.000 1 9 1 1 DCZ H6 H 7.591 0.002 1 10 2 2 DG H1 H 12.889 0.002 1 11 2 2 DG H1' H 5.432 0.001 1 12 2 2 DG H2' H 2.761 0.000 1 13 2 2 DG H2'' H 2.852 0.000 1 14 2 2 DG H3' H 5.030 0.001 1 15 2 2 DG H4' H 4.316 0.001 1 16 2 2 DG H5' H 3.973 0.000 1 17 2 2 DG H5'' H 4.098 0.000 1 18 2 2 DG H8 H 8.015 0.001 1 19 3 3 DA H1' H 6.346 0.001 1 20 3 3 DA H2 H 7.964 0.001 1 21 3 3 DA H2' H 2.828 0.001 1 22 3 3 DA H2'' H 3.007 0.002 1 23 3 3 DA H3' H 5.122 0.001 1 24 3 3 DA H4' H 4.515 0.001 1 25 3 3 DA H5' H 4.203 0.001 1 26 3 3 DA H5'' H 4.261 0.000 1 27 3 3 DA H8 H 8.429 0.001 1 28 4 4 DT H1' H 5.724 0.001 1 29 4 4 DT H2' H 2.492 0.001 1 30 4 4 DT H2'' H 2.575 0.001 1 31 4 4 DT H3 H 13.724 0.001 1 32 4 4 DT H3' H 5.030 0.000 1 33 4 4 DT H4' H 4.254 0.000 1 34 4 4 DT H6 H 7.415 0.001 1 35 4 4 DT H71 H 1.554 0.000 1 36 4 4 DT H72 H 1.554 0.000 1 37 4 4 DT H73 H 1.554 0.000 1 38 5 5 DG H1 H 12.464 0.001 1 39 5 5 DG H1' H 5.858 0.001 1 40 5 5 DG H2' H 2.678 0.001 1 41 5 5 DG H2'' H 2.587 0.001 1 42 5 5 DG H3' H 5.029 0.000 1 43 5 5 DG H4' H 4.251 0.001 1 44 5 5 DG H8 H 7.993 0.001 1 45 5 5 DG H21 H 8.303 0.001 1 46 5 5 DG H22 H 6.760 0.001 1 47 6 6 DT H1' H 4.893 0.002 1 48 6 6 DT H2' H 1.721 0.001 1 49 6 6 DT H2'' H 2.211 0.001 1 50 6 6 DT H3 H 12.350 0.001 1 51 6 6 DT H3' H 4.564 0.001 1 52 6 6 DT H4' H 2.609 0.000 1 53 6 6 DT H5' H 3.384 0.001 1 54 6 6 DT H5'' H 3.851 0.001 1 55 6 6 DT H6 H 6.955 0.001 1 56 6 6 DT H71 H 1.346 0.002 1 57 6 6 DT H72 H 1.346 0.002 1 58 6 6 DT H73 H 1.346 0.002 1 59 7 7 DA H1' H 5.514 0.001 1 60 7 7 DA H2 H 8.041 0.001 1 61 7 7 DA H2' H 2.182 0.002 1 62 7 7 DA H2'' H 2.684 0.000 1 63 7 7 DA H3' H 4.671 0.001 1 64 7 7 DA H4' H 2.831 0.001 1 65 7 7 DA H5' H 3.579 0.001 1 66 7 7 DA H8 H 8.119 0.001 1 67 7 7 DA H61 H 8.454 0.001 1 68 8 8 DC H1' H 5.304 0.002 1 69 8 8 DC H2' H 1.439 0.000 1 70 8 8 DC H2'' H 2.304 0.000 1 71 8 8 DC H3' H 4.539 0.002 1 72 8 8 DC H4' H 2.173 0.001 1 73 8 8 DC H5 H 5.273 0.001 1 74 8 8 DC H5' H 3.421 0.001 1 75 8 8 DC H5'' H 3.782 0.000 1 76 8 8 DC H6 H 6.876 0.001 1 77 8 8 DC H41 H 8.608 0.536 1 78 8 8 DC H42 H 6.397 0.001 1 79 9 9 DA H1' H 5.558 0.002 1 80 9 9 DA H2 H 7.731 0.001 1 81 9 9 DA H2' H 2.174 0.000 1 82 9 9 DA H2'' H 2.561 0.000 1 83 9 9 DA H3' H 4.653 0.001 1 84 9 9 DA H4' H 2.645 0.001 1 85 9 9 DA H5' H 3.550 0.001 1 86 9 9 DA H5'' H 3.663 0.000 1 87 9 9 DA H8 H 8.297 0.000 1 88 10 10 DT H1' H 5.683 0.002 1 89 10 10 DT H2' H 1.860 0.001 1 90 10 10 DT H2'' H 2.288 0.001 1 91 10 10 DT H3 H 13.532 0.000 1 92 10 10 DT H3' H 4.763 0.001 1 93 10 10 DT H4' H 3.897 0.002 1 94 10 10 DT H5' H 3.443 0.002 1 95 10 10 DT H5'' H 3.659 0.000 1 96 10 10 DT H6 H 6.962 0.002 1 97 10 10 DT H71 H 1.437 0.001 1 98 10 10 DT H72 H 1.437 0.001 1 99 10 10 DT H73 H 1.437 0.001 1 100 11 11 DC H1' H 5.731 0.001 1 101 11 11 DC H2' H 1.959 0.001 1 102 11 11 DC H2'' H 2.352 0.001 1 103 11 11 DC H3' H 4.816 0.000 1 104 11 11 DC H4' H 4.101 0.001 1 105 11 11 DC H5 H 5.614 0.001 1 106 11 11 DC H6 H 7.403 0.001 1 107 11 11 DC H41 H 8.395 0.496 1 108 11 11 DC H42 H 6.907 0.001 1 109 12 12 DG H1' H 6.148 0.000 1 110 12 12 DG H2' H 2.364 0.000 1 111 12 12 DG H2'' H 2.592 0.002 1 112 12 12 DG H3' H 4.674 0.000 1 113 12 12 DG H4' H 4.174 0.000 1 114 12 12 DG H5' H 4.084 0.000 1 115 12 12 DG H8 H 7.933 0.001 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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 5.742 0.001 1 2 13 1 DCZ H2'1 H 1.965 0.001 1 3 13 1 DCZ H2'2 H 2.431 0.002 1 4 13 1 DCZ H3' H 4.720 0.002 1 5 13 1 DCZ H4' H 4.065 0.002 1 6 13 1 DCZ H5 H 5.912 0.001 1 7 13 1 DCZ H5'1 H 3.735 0.000 1 8 13 1 DCZ H5'2 H 3.735 0.000 1 9 13 1 DCZ H6 H 7.648 0.002 1 10 14 2 DG H1 H 12.824 0.001 1 11 14 2 DG H1' H 5.660 0.001 1 12 14 2 DG H2' H 2.764 0.001 1 13 14 2 DG H2'' H 2.884 0.002 1 14 14 2 DG H3' H 5.037 0.002 1 15 14 2 DG H4' H 4.360 0.001 1 16 14 2 DG H5' H 4.002 0.000 1 17 14 2 DG H5'' H 4.115 0.000 1 18 14 2 DG H8 H 8.001 0.001 1 19 15 3 DA H1' H 6.321 0.001 1 20 15 3 DA H2 H 7.891 0.001 1 21 15 3 DA H2' H 2.696 0.001 1 22 15 3 DA H2'' H 2.971 0.001 1 23 15 3 DA H3' H 5.094 0.001 1 24 15 3 DA H4' H 4.500 0.001 1 25 15 3 DA H5' H 4.256 0.000 1 26 15 3 DA H5'' H 4.255 0.000 1 27 15 3 DA H8 H 8.312 0.001 1 28 16 4 DT H1' H 5.611 0.001 1 29 16 4 DT H2' H 2.243 0.000 1 30 16 4 DT H2'' H 2.369 0.001 1 31 16 4 DT H3 H 13.499 0.001 1 32 16 4 DT H3' H 4.921 0.002 1 33 16 4 DT H4' H 4.132 0.001 1 34 16 4 DT H5' H 4.178 0.000 1 35 16 4 DT H5'' H 4.248 0.001 1 36 16 4 DT H6 H 7.270 0.001 1 37 16 4 DT H71 H 1.517 0.001 1 38 16 4 DT H72 H 1.517 0.001 1 39 16 4 DT H73 H 1.517 0.001 1 40 17 5 DG H1 H 12.739 0.000 1 41 17 5 DG H1' H 5.780 0.001 1 42 17 5 DG H2' H 2.633 0.001 1 43 17 5 DG H2'' H 2.634 0.000 1 44 17 5 DG H3' H 4.990 0.002 1 45 17 5 DG H4' H 4.258 0.001 1 46 17 5 DG H5' H 3.644 0.001 1 47 17 5 DG H5'' H 3.837 0.000 1 48 17 5 DG H8 H 8.002 0.000 1 49 17 5 DG H21 H 8.494 0.001 1 50 17 5 DG H22 H 7.239 0.001 1 51 18 6 DT H1' H 5.190 0.001 1 52 18 6 DT H2' H 1.697 0.001 1 53 18 6 DT H2'' H 2.244 0.001 1 54 18 6 DT H3 H 12.776 0.002 1 55 18 6 DT H3' H 4.620 0.002 1 56 18 6 DT H4' H 2.046 0.001 1 57 18 6 DT H6 H 6.969 0.001 1 58 18 6 DT H71 H 1.438 0.001 1 59 18 6 DT H72 H 1.438 0.001 1 60 18 6 DT H73 H 1.438 0.001 1 61 19 7 DA H1' H 5.506 0.001 1 62 19 7 DA H2 H 8.022 0.002 1 63 19 7 DA H2' H 2.160 0.002 1 64 19 7 DA H2'' H 2.699 0.001 1 65 19 7 DA H3' H 4.664 0.001 1 66 19 7 DA H4' H 2.604 0.001 1 67 19 7 DA H5' H 3.576 0.000 1 68 19 7 DA H5'' H 3.780 0.001 1 69 19 7 DA H8 H 8.141 0.001 1 70 19 7 DA H61 H 8.446 0.001 1 71 19 7 DA H62 H 5.602 0.001 1 72 20 8 DC H1' H 5.331 0.001 1 73 20 8 DC H2' H 1.511 0.000 1 74 20 8 DC H2'' H 2.296 0.001 1 75 20 8 DC H3' H 4.549 0.001 1 76 20 8 DC H4' H 2.316 0.002 1 77 20 8 DC H5 H 5.315 0.002 1 78 20 8 DC H5' H 3.445 0.000 1 79 20 8 DC H5'' H 3.777 0.000 1 80 20 8 DC H6 H 6.914 0.001 1 81 20 8 DC H41 H 8.691 0.001 1 82 20 8 DC H42 H 6.501 0.001 1 83 21 9 DA H1' H 5.473 0.001 1 84 21 9 DA H2 H 7.711 0.001 1 85 21 9 DA H2' H 2.178 0.001 1 86 21 9 DA H2'' H 2.475 0.001 1 87 21 9 DA H3' H 4.642 0.002 1 88 21 9 DA H4' H 2.886 0.001 1 89 21 9 DA H5' H 3.537 0.001 1 90 21 9 DA H8 H 8.299 0.001 1 91 22 10 DT H1' H 5.722 0.001 1 92 22 10 DT H2' H 1.835 0.001 1 93 22 10 DT H2'' H 2.097 0.001 1 94 22 10 DT H3 H 13.818 0.001 1 95 22 10 DT H3' H 4.765 0.001 1 96 22 10 DT H4' H 3.741 0.000 1 97 22 10 DT H5' H 3.531 0.001 1 98 22 10 DT H5'' H 3.736 0.001 1 99 22 10 DT H6 H 6.950 0.001 1 100 22 10 DT H71 H 1.355 0.002 1 101 22 10 DT H72 H 1.355 0.002 1 102 22 10 DT H73 H 1.355 0.002 1 103 23 11 DC H1' H 5.487 0.001 1 104 23 11 DC H2' H 2.095 0.000 1 105 23 11 DC H2'' H 2.308 0.002 1 106 23 11 DC H3' H 4.791 0.001 1 107 23 11 DC H4' H 4.110 0.001 1 108 23 11 DC H5 H 5.649 0.001 1 109 23 11 DC H6 H 7.457 0.001 1 110 23 11 DC H41 H 8.630 0.000 1 111 23 11 DC H42 H 6.951 0.001 1 112 24 12 DG H1' H 6.170 0.001 1 113 24 12 DG H2' H 2.396 0.001 1 114 24 12 DG H2'' H 2.613 0.001 1 115 24 12 DG H3' H 4.676 0.001 1 116 24 12 DG H4' H 4.162 0.000 1 117 24 12 DG H5' H 4.048 0.000 1 118 24 12 DG H8 H 7.941 0.001 1 stop_ save_ save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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, 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 1 101 1 9T5 H881 H 2.773 0.001 1 2 101 1 9T5 H83 H 8.968 0.001 2 stop_ save_ save_assigned_chemical_shifts_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_3, 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 1 102 1 PYB H H 9.737 0.002 1 2 102 1 PYB HB1 H 5.990 0.001 1 3 102 1 PYB HB H 7.628 0.002 1 4 102 1 PYB HD1 H 3.921 0.002 1 stop_ save_ save_assigned_chemical_shifts_1_5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_3, 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 1 103 1 PYB H H 10.486 0.001 1 2 103 1 PYB HB1 H 6.231 0.001 1 3 103 1 PYB HB H 7.611 0.002 1 4 103 1 PYB HD1 H 3.782 0.000 1 stop_ save_ save_assigned_chemical_shifts_1_6 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_3, 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 1 104 1 PYB H H 9.158 0.001 1 2 104 1 PYB HB1 H 6.428 0.001 1 3 104 1 PYB HB H 7.084 0.001 1 4 104 1 PYB HD1 H 3.542 0.001 1 stop_ save_ save_assigned_chemical_shifts_1_7 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_4, 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 1 105 1 ABU H H 8.230 0.001 1 2 105 1 ABU HG1 H 2.173 0.001 2 3 105 1 ABU HG2 H 2.480 0.001 2 4 105 1 ABU HB1 H 1.555 0.001 2 5 105 1 ABU HB2 H 2.272 0.002 2 6 105 1 ABU HA2 H 2.769 0.001 2 7 105 1 ABU HA1 H 3.448 0.001 1 stop_ save_ save_assigned_chemical_shifts_1_8 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_5, 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 1 106 1 IMT H H 10.417 0.001 1 2 106 1 IMT HB H 7.460 0.001 1 3 106 1 IMT HD1 H 3.947 0.001 1 stop_ save_ save_assigned_chemical_shifts_1_9 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_3, 4' _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 1 107 1 PYB H H 9.769 0.002 1 2 107 1 PYB HB1 H 6.170 0.001 1 3 107 1 PYB HB H 7.623 0.002 1 4 107 1 PYB HD1 H 3.871 0.002 1 stop_ save_ save_assigned_chemical_shifts_1_10 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_3, 5' _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 1 108 1 PYB H H 10.677 0.001 1 2 108 1 PYB HB1 H 6.363 0.002 1 3 108 1 PYB HB H 7.523 0.001 1 4 108 1 PYB HD1 H 3.775 0.001 1 stop_ save_ save_assigned_chemical_shifts_1_11 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_3, 6' _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 1 109 1 PYB H H 9.270 0.001 1 2 109 1 PYB HB1 H 6.307 0.002 1 3 109 1 PYB HB H 7.099 0.001 1 4 109 1 PYB HD1 H 3.543 0.001 1 stop_ save_ save_assigned_chemical_shifts_1_12 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_6, 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 1 110 1 9T8 H031 H 3.144 0.001 2 2 110 1 9T8 H032 H 3.170 0.001 2 3 110 1 9T8 H041 H 1.943 0.001 2 4 110 1 9T8 H042 H 2.137 0.002 2 5 110 1 9T8 H051 H 2.975 0.000 2 6 110 1 9T8 H052 H 3.612 0.001 2 7 110 1 9T8 H071 H 1.669 0.001 2 8 110 1 9T8 H072 H 2.078 0.001 2 9 110 1 9T8 H081 H 2.892 0.002 2 10 110 1 9T8 H082 H 3.779 0.000 2 11 110 1 9T8 HN02 H 8.135 0.001 1 12 110 1 9T8 H1 H 9.156 0.002 1 stop_ save_ save_assigned_chemical_shifts_2_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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 5.757 0.000 1 2 1 1 DCZ H3' H 4.697 0.004 1 3 1 1 DCZ H4' H 4.055 0.000 1 4 1 1 DCZ H5 H 5.887 0.000 1 5 1 1 DCZ H6 H 7.580 0.000 1 6 1 1 DCZ C1' C 85.290 0.000 1 7 1 1 DCZ C3' C 75.631 0.000 1 8 1 1 DCZ C4' C 85.700 0.000 1 9 1 1 DCZ C5 C 96.833 0.000 1 10 1 1 DCZ C6 C 140.423 0.000 1 11 2 2 DG H1' H 5.435 0.000 1 12 2 2 DG H3' H 5.033 0.002 1 13 2 2 DG H4' H 4.318 0.000 1 14 2 2 DG H8 H 8.013 0.000 1 15 2 2 DG C1' C 81.437 0.000 1 16 2 2 DG C3' C 76.587 0.000 1 17 2 2 DG C4' C 84.721 0.000 1 18 2 2 DG C8 C 135.696 0.000 1 19 2 2 DG P P -1.091 0.000 1 20 3 3 DA H1' H 6.345 0.000 1 21 3 3 DA H2 H 7.956 0.000 1 22 3 3 DA H3' H 5.124 0.001 1 23 3 3 DA H4' H 4.516 0.003 1 24 3 3 DA H8 H 8.424 0.000 1 25 3 3 DA C1' C 82.041 0.000 1 26 3 3 DA C2 C 152.069 0.000 1 27 3 3 DA C3' C 77.394 0.000 1 28 3 3 DA C4' C 85.141 0.000 1 29 3 3 DA C8 C 138.927 0.000 1 30 3 3 DA P P -0.881 0.003 1 31 4 4 DT H1' H 5.724 0.000 1 32 4 4 DT H3' H 5.036 0.003 1 33 4 4 DT H4' H 4.253 0.000 1 34 4 4 DT H6 H 7.415 0.000 1 35 4 4 DT H71 H 1.554 0.000 1 36 4 4 DT H72 H 1.554 0.000 1 37 4 4 DT H73 H 1.554 0.000 1 38 4 4 DT C1' C 83.110 0.000 1 39 4 4 DT C3' C 75.633 0.000 1 40 4 4 DT C4' C 84.942 0.000 1 41 4 4 DT C6 C 136.274 0.000 1 42 4 4 DT C7 C 11.421 0.000 1 43 4 4 DT P P -1.478 0.000 1 44 5 5 DG H1' H 5.861 0.000 1 45 5 5 DG H3' H 5.024 0.000 1 46 5 5 DG H8 H 7.989 0.000 1 47 5 5 DG C1' C 82.602 0.000 1 48 5 5 DG C3' C 78.539 0.000 1 49 5 5 DG C8 C 135.741 0.000 1 50 5 5 DG P P -0.477 0.000 1 51 6 6 DT H1' H 4.899 0.000 1 52 6 6 DT H3' H 4.564 0.000 1 53 6 6 DT H4' H 2.609 0.000 1 54 6 6 DT H71 H 1.347 0.000 1 55 6 6 DT H72 H 1.347 0.000 1 56 6 6 DT H73 H 1.347 0.000 1 57 6 6 DT C1' C 82.323 0.000 1 58 6 6 DT C3' C 74.192 0.000 1 59 6 6 DT C4' C 82.660 0.000 1 60 6 6 DT C7 C 11.840 0.000 1 61 6 6 DT P P -1.630 0.000 1 62 7 7 DA H1' H 5.513 0.000 1 63 7 7 DA H2 H 8.050 0.000 1 64 7 7 DA H4' H 2.836 0.004 1 65 7 7 DA H8 H 8.112 0.000 1 66 7 7 DA C2 C 152.096 0.000 1 67 7 7 DA C4' C 83.112 0.000 1 68 7 7 DA C8 C 139.957 0.000 1 69 7 7 DA P P -1.640 0.000 1 70 8 8 DC H1' H 5.305 0.000 1 71 8 8 DC H3' H 4.538 0.000 1 72 8 8 DC H4' H 2.190 0.003 1 73 8 8 DC H5 H 5.272 0.000 1 74 8 8 DC H6 H 6.874 0.000 1 75 8 8 DC C1' C 81.684 0.000 1 76 8 8 DC C3' C 73.021 0.000 1 77 8 8 DC C4' C 80.767 0.000 1 78 8 8 DC C5 C 96.283 0.000 1 79 8 8 DC C6 C 139.920 0.000 1 80 8 8 DC P P -1.864 0.000 1 81 9 9 DA H1' H 5.562 0.000 1 82 9 9 DA H2 H 7.732 0.000 1 83 9 9 DA H3' H 4.650 0.000 1 84 9 9 DA H4' H 2.649 0.004 1 85 9 9 DA H8 H 8.289 0.000 1 86 9 9 DA C1' C 80.548 0.000 1 87 9 9 DA C2 C 151.538 0.000 1 88 9 9 DA C3' C 74.217 0.000 1 89 9 9 DA C4' C 82.415 0.000 1 90 9 9 DA C8 C 139.657 0.000 1 91 9 9 DA P P -1.955 0.000 1 92 10 10 DT H1' H 5.680 0.000 1 93 10 10 DT H3' H 4.765 0.000 1 94 10 10 DT H4' H 3.898 0.000 1 95 10 10 DT H6 H 6.961 0.000 1 96 10 10 DT H71 H 1.436 0.000 1 97 10 10 DT H72 H 1.436 0.000 1 98 10 10 DT H73 H 1.436 0.000 1 99 10 10 DT C1' C 81.437 0.000 1 100 10 10 DT C3' C 73.711 0.000 1 101 10 10 DT C4' C 81.743 0.000 1 102 10 10 DT C6 C 135.869 0.000 1 103 10 10 DT C7 C 11.357 0.000 1 104 10 10 DT P P -1.853 0.000 1 105 11 11 DC H1' H 5.732 0.000 1 106 11 11 DC H3' H 4.812 0.000 1 107 11 11 DC H4' H 4.106 0.001 1 108 11 11 DC H5 H 5.605 0.000 1 109 11 11 DC H6 H 7.403 0.000 1 110 11 11 DC C1' C 83.564 0.000 1 111 11 11 DC C3' C 73.968 0.000 1 112 11 11 DC C4' C 82.792 0.000 1 113 11 11 DC C5 C 96.016 0.000 1 114 11 11 DC C6 C 141.068 0.000 1 115 11 11 DC P P -0.968 0.000 1 116 12 12 DG H1' H 6.140 0.000 1 117 12 12 DG H3' H 4.671 0.000 1 118 12 12 DG H4' H 4.175 0.003 1 119 12 12 DG H8 H 7.925 0.000 1 120 12 12 DG C1' C 82.070 0.000 1 121 12 12 DG C3' C 70.822 0.000 1 122 12 12 DG C4' C 85.325 0.000 1 123 12 12 DG C8 C 136.612 0.000 1 124 12 12 DG P P -0.961 0.000 1 stop_ save_ save_assigned_chemical_shifts_2_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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 5.740 0.000 1 2 13 1 DCZ H3' H 4.715 0.001 1 3 13 1 DCZ H4' H 4.067 0.000 1 4 13 1 DCZ H5 H 5.852 0.000 1 5 13 1 DCZ H6 H 7.637 0.000 1 6 13 1 DCZ C1' C 85.304 0.000 1 7 13 1 DCZ C3' C 75.078 0.000 1 8 13 1 DCZ C4' C 85.479 0.000 1 9 13 1 DCZ C5 C 96.925 0.000 1 10 13 1 DCZ C6 C 140.475 0.000 1 11 14 2 DG H3' H 5.044 0.002 1 12 14 2 DG H4' H 4.363 0.000 1 13 14 2 DG H8 H 7.995 0.000 1 14 14 2 DG C3' C 77.237 0.000 1 15 14 2 DG C4' C 84.706 0.000 1 16 14 2 DG C8 C 136.169 0.000 1 17 14 2 DG P P -1.107 0.000 1 18 15 3 DA H1' H 6.319 0.000 1 19 15 3 DA H2 H 7.885 0.000 1 20 15 3 DA H3' H 5.100 0.002 1 21 15 3 DA H4' H 4.500 0.004 1 22 15 3 DA H8 H 8.314 0.000 1 23 15 3 DA C1' C 82.254 0.000 1 24 15 3 DA C2 C 152.412 0.000 1 25 15 3 DA C3' C 77.116 0.000 1 26 15 3 DA C4' C 84.883 0.000 1 27 15 3 DA C8 C 138.691 0.000 1 28 15 3 DA P P -1.179 0.002 1 29 16 4 DT H1' H 5.610 0.000 1 30 16 4 DT H3' H 4.920 0.003 1 31 16 4 DT H4' H 4.130 0.000 1 32 16 4 DT H6 H 7.269 0.000 1 33 16 4 DT H71 H 1.519 0.000 1 34 16 4 DT H72 H 1.519 0.000 1 35 16 4 DT H73 H 1.519 0.000 1 36 16 4 DT C1' C 82.438 0.000 1 37 16 4 DT C3' C 73.201 0.000 1 38 16 4 DT C4' C 82.232 0.000 1 39 16 4 DT C6 C 136.176 0.000 1 40 16 4 DT C7 C 11.468 0.000 1 41 16 4 DT P P -1.348 0.000 1 42 17 5 DG H1' H 5.782 0.000 1 43 17 5 DG H3' H 4.993 0.003 1 44 17 5 DG H4' H 4.259 0.000 1 45 17 5 DG H8 H 8.002 0.000 1 46 17 5 DG C1' C 82.641 0.000 1 47 17 5 DG C3' C 78.270 0.000 1 48 17 5 DG C4' C 82.895 0.000 1 49 17 5 DG C8 C 137.084 0.000 1 50 17 5 DG P P -0.482 0.000 1 51 18 6 DT H1' H 5.192 0.000 1 52 18 6 DT H3' H 4.622 0.000 1 53 18 6 DT H4' H 2.054 0.000 1 54 18 6 DT H6 H 6.974 0.000 1 55 18 6 DT H71 H 1.442 0.000 1 56 18 6 DT H72 H 1.442 0.000 1 57 18 6 DT H73 H 1.442 0.000 1 58 18 6 DT C1' C 81.983 0.000 1 59 18 6 DT C3' C 74.011 0.000 1 60 18 6 DT C4' C 81.474 0.000 1 61 18 6 DT C6 C 136.401 0.000 1 62 18 6 DT C7 C 12.216 0.000 1 63 18 6 DT P P -1.547 0.000 1 64 19 7 DA H1' H 5.505 0.000 1 65 19 7 DA H2 H 8.026 0.000 1 66 19 7 DA H4' H 2.585 0.000 1 67 19 7 DA H8 H 8.137 0.000 1 68 19 7 DA C1' C 81.060 0.000 1 69 19 7 DA C2 C 152.540 0.000 1 70 19 7 DA C4' C 82.300 0.000 1 71 19 7 DA C8 C 139.800 0.000 1 72 19 7 DA P P -1.636 0.000 1 73 20 8 DC H1' H 5.334 0.000 1 74 20 8 DC H3' H 4.549 0.000 1 75 20 8 DC H4' H 2.330 0.004 1 76 20 8 DC H5 H 5.311 0.000 1 77 20 8 DC H6 H 6.913 0.000 1 78 20 8 DC C1' C 81.616 0.000 1 79 20 8 DC C3' C 72.993 0.000 1 80 20 8 DC C4' C 80.960 0.000 1 81 20 8 DC C5 C 96.349 0.000 1 82 20 8 DC C6 C 139.845 0.000 1 83 20 8 DC P P -1.985 0.000 1 84 21 9 DA H1' H 5.472 0.000 1 85 21 9 DA H2 H 7.708 0.000 1 86 21 9 DA H3' H 4.640 0.000 1 87 21 9 DA H4' H 2.885 0.001 1 88 21 9 DA H8 H 8.299 0.000 1 89 21 9 DA C1' C 80.669 0.000 1 90 21 9 DA C2 C 150.938 0.000 1 91 21 9 DA C3' C 74.573 0.000 1 92 21 9 DA C4' C 82.586 0.000 1 93 21 9 DA C8 C 139.492 0.000 1 94 21 9 DA P P -1.963 0.000 1 95 22 10 DT H1' H 5.718 0.000 1 96 22 10 DT H3' H 4.757 0.001 1 97 22 10 DT H4' H 3.738 0.004 1 98 22 10 DT H71 H 1.357 0.000 1 99 22 10 DT H72 H 1.357 0.000 1 100 22 10 DT H73 H 1.357 0.000 1 101 22 10 DT C1' C 81.476 0.000 1 102 22 10 DT C3' C 73.110 0.000 1 103 22 10 DT C4' C 82.069 0.000 1 104 22 10 DT C7 C 11.323 0.000 1 105 22 10 DT P P -2.085 0.000 1 106 23 11 DC H1' H 5.484 0.000 1 107 23 11 DC H3' H 4.788 0.000 1 108 23 11 DC H4' H 4.114 0.000 1 109 23 11 DC H5 H 5.638 0.000 1 110 23 11 DC H6 H 7.459 0.000 1 111 23 11 DC C1' C 84.106 0.000 1 112 23 11 DC C3' C 75.137 0.000 1 113 23 11 DC C4' C 83.447 0.000 1 114 23 11 DC C5 C 96.172 0.000 1 115 23 11 DC C6 C 141.165 0.000 1 116 23 11 DC P P -1.189 0.000 1 117 24 12 DG H1' H 6.165 0.000 1 118 24 12 DG H3' H 4.661 0.000 1 119 24 12 DG H4' H 4.162 0.000 1 120 24 12 DG H8 H 7.940 0.000 1 121 24 12 DG C1' C 82.249 0.000 1 122 24 12 DG C3' C 70.823 0.000 1 123 24 12 DG C4' C 85.332 0.000 1 124 24 12 DG C8 C 136.477 0.000 1 125 24 12 DG P P -0.519 0.000 1 stop_ save_ save_assigned_chemical_shifts_2_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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, 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 1 101 1 9T5 H83 H 8.974 0.000 1 2 101 1 9T5 H881 H 2.773 0.000 1 3 101 1 9T5 C83 C 152.473 0.000 1 4 101 1 9T5 CM8 C 12.444 0.000 1 stop_ save_ save_assigned_chemical_shifts_2_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_3, 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 1 102 1 PYB HB1 H 5.995 0.000 1 2 102 1 PYB HB H 7.634 0.000 1 3 102 1 PYB HD1 H 3.919 0.000 1 4 102 1 PYB CB1 C 104.324 0.000 1 5 102 1 PYB CB C 121.067 0.000 1 6 102 1 PYB CD C 37.643 0.000 1 stop_ save_ save_assigned_chemical_shifts_2_5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_3, 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 1 103 1 PYB HB1 H 6.242 0.000 1 2 103 1 PYB HB H 7.607 0.000 1 3 103 1 PYB CB1 C 102.787 0.000 1 4 103 1 PYB CB C 121.802 0.000 1 stop_ save_ save_assigned_chemical_shifts_2_6 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_3, 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 1 104 1 PYB HB1 H 6.434 0.000 1 2 104 1 PYB HB H 7.086 0.000 1 3 104 1 PYB HD1 H 3.540 0.000 1 4 104 1 PYB CB1 C 105.328 0.000 1 5 104 1 PYB CB C 119.101 0.000 1 6 104 1 PYB CD C 36.172 0.000 1 stop_ save_ save_assigned_chemical_shifts_2_7 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_4, 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 1 105 1 ABU HB1 H 1.556 0.000 1 2 105 1 ABU HB2 H 2.271 0.000 1 3 105 1 ABU CB C 24.964 0.017 1 stop_ save_ save_assigned_chemical_shifts_2_8 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_5, 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 1 106 1 IMT HB H 7.464 0.000 1 2 106 1 IMT HD1 H 3.948 0.000 1 3 106 1 IMT CB C 114.128 0.000 1 4 106 1 IMT CD C 36.416 0.000 1 stop_ save_ save_assigned_chemical_shifts_2_9 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_3, 4' _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 1 107 1 PYB HB1 H 6.172 0.000 1 2 107 1 PYB HB H 7.626 0.000 1 3 107 1 PYB HD1 H 3.875 0.000 1 4 107 1 PYB CB1 C 104.420 0.000 1 5 107 1 PYB CB C 122.128 0.000 1 6 107 1 PYB CD C 37.827 0.000 1 stop_ save_ save_assigned_chemical_shifts_2_10 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_3, 5' _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 1 108 1 PYB HB1 H 6.366 0.000 1 2 108 1 PYB HB H 7.526 0.000 1 3 108 1 PYB HD1 H 3.779 0.000 1 4 108 1 PYB CB1 C 102.733 0.000 1 5 108 1 PYB CB C 121.938 0.000 1 6 108 1 PYB CD C 37.248 0.000 1 stop_ save_ save_assigned_chemical_shifts_2_11 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_3, 6' _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 1 109 1 PYB HB1 H 6.309 0.000 1 2 109 1 PYB HB H 7.102 0.000 1 3 109 1 PYB HD1 H 3.545 0.000 1 4 109 1 PYB CB1 C 106.432 0.000 1 5 109 1 PYB CB C 120.230 0.000 1 6 109 1 PYB CD C 36.291 0.000 1 stop_ save_ save_assigned_chemical_shifts_2_12 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '1H-31P COSY' '2D 1H-1H NOESY' 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_6, 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 1 110 1 9T8 H031 H 3.141 0.000 1 2 110 1 9T8 H032 H 3.171 0.000 1 3 110 1 9T8 H041 H 1.942 0.000 1 4 110 1 9T8 H042 H 2.144 0.000 1 5 110 1 9T8 C03 C 55.376 0.009 1 6 110 1 9T8 C04 C 24.155 0.000 1 stop_ save_