data_34158 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NtiPr polyamide in complex with 5'CGATGTACTACG3 ; _BMRB_accession_number 34158 _BMRB_flat_file_name bmr34158.str _Entry_type original _Submission_date 2017-07-06 _Accession_date 2017-07-06 _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 22 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 378 "13C chemical shifts" 130 "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_9U2 '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_9U2 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 5-propan-2-yl-1,3-thiazole-4-carbaldehyde _BMRB_code 9U2 _PDB_code 9U2 _Molecular_mass 155.217 _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 . ? C85 C85 C . 0 . ? S81 S81 S . 0 . ? C83 C83 C . 0 . ? N81 N81 N . 0 . ? CM8 CM8 C . 0 . ? CM9 CM9 C . 0 . ? H1 H1 H . 0 . ? H85 H85 H . 0 . ? H83 H83 H . 0 . ? H882 H882 H . 0 . ? H883 H883 H . 0 . ? H881 H881 H . 0 . ? H992 H992 H . 0 . ? H993 H993 H . 0 . ? H991 H991 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 C85 ? ? SING C82 C81 ? ? SING CM8 C85 ? ? SING C85 CM9 ? ? DOUB C81 O81 ? ? SING C81 H1 ? ? SING C85 H85 ? ? SING C83 H83 ? ? SING CM8 H882 ? ? SING CM8 H883 ? ? SING CM8 H881 ? ? SING CM9 H992 ? ? SING CM9 H993 ? ? SING CM9 H991 ? ? 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 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 1.3 mM PA7, 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM 'natural abundance' PA7 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 PA7, 100% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM 'natural abundance' PA7 1.3 mM 'natural abundance' 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 TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name MARDIGRAS _Version . loop_ _Vendor _Address _Electronic_address 'N. Ulyanov' . . stop_ loop_ _Task 'geometry optimization' 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-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_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_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_1H-31PCOSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-31PCOSY _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' 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 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 5.758 0.000 . 2 1 1 DCZ H3' H 4.704 0.001 . 3 1 1 DCZ H4' H 4.064 0.000 . 4 1 1 DCZ H5 H 5.862 0.000 . 5 1 1 DCZ H6 H 7.585 0.000 . 6 1 1 DCZ C1' C 85.374 0.000 . 7 1 1 DCZ C3' C 75.649 0.000 . 8 1 1 DCZ C4' C 85.759 0.000 . 9 1 1 DCZ C5 C 96.912 0.000 . 10 1 1 DCZ C6 C 140.437 0.000 . 11 2 2 DG H1' H 5.453 0.000 . 12 2 2 DG H3' H 5.040 0.002 . 13 2 2 DG H4' H 4.328 0.001 . 14 2 2 DG C1' C 81.373 0.000 . 15 2 2 DG C3' C 76.572 0.000 . 16 2 2 DG C4' C 84.687 0.000 . 17 2 2 DG P P -1.090 0.000 . 18 3 3 DA H1' H 6.357 0.000 . 19 3 3 DA H2 H 7.976 0.000 . 20 3 3 DA H3' H 5.133 0.001 . 21 3 3 DA H4' H 4.522 0.001 . 22 3 3 DA H8 H 8.443 0.000 . 23 3 3 DA C1' C 81.955 0.000 . 24 3 3 DA C2 C 151.981 0.000 . 25 3 3 DA C3' C 77.360 0.000 . 26 3 3 DA C4' C 85.122 0.000 . 27 3 3 DA C8 C 138.761 0.000 . 28 3 3 DA P P -0.869 0.003 . 29 4 4 DT H1' H 5.773 0.000 . 30 4 4 DT H3' H 5.052 0.001 . 31 4 4 DT H4' H 4.273 0.001 . 32 4 4 DT H6 H 7.434 0.000 . 33 4 4 DT H71 H 1.560 0.000 . 34 4 4 DT H72 H 1.560 0.000 . 35 4 4 DT H73 H 1.560 0.000 . 36 4 4 DT C1' C 83.365 0.000 . 37 4 4 DT C3' C 75.603 0.000 . 38 4 4 DT C4' C 82.914 0.000 . 39 4 4 DT C6 C 136.294 0.000 . 40 4 4 DT C7 C 11.354 0.000 . 41 4 4 DT P P -1.460 0.001 . 42 5 5 DG H1' H 5.906 0.000 . 43 5 5 DG H3' H 5.053 0.001 . 44 5 5 DG H4' H 4.280 0.002 . 45 5 5 DG C1' C 82.664 0.000 . 46 5 5 DG C3' C 78.686 0.000 . 47 5 5 DG C4' C 85.095 0.000 . 48 5 5 DG P P -0.418 0.001 . 49 6 6 DT H1' H 4.943 0.000 . 50 6 6 DT H3' H 4.581 0.002 . 51 6 6 DT H4' H 2.489 0.001 . 52 6 6 DT H6 H 6.964 0.000 . 53 6 6 DT H71 H 1.316 0.000 . 54 6 6 DT H72 H 1.316 0.000 . 55 6 6 DT H73 H 1.316 0.000 . 56 6 6 DT C1' C 81.648 0.000 . 57 6 6 DT C3' C 73.432 0.000 . 58 6 6 DT C4' C 81.150 0.000 . 59 6 6 DT C6 C 135.816 0.000 . 60 6 6 DT C7 C 11.555 0.000 . 61 6 6 DT P P -1.032 0.000 . 62 7 7 DA H1' H 5.526 0.000 . 63 7 7 DA H2 H 8.031 0.000 . 64 7 7 DA H3' H 4.679 0.002 . 65 7 7 DA H4' H 2.959 0.000 . 66 7 7 DA H8 H 8.124 0.000 . 67 7 7 DA C1' C 81.525 0.000 . 68 7 7 DA C2 C 152.388 0.000 . 69 7 7 DA C3' C 76.598 0.000 . 70 7 7 DA C4' C 83.232 0.000 . 71 7 7 DA C8 C 139.787 0.000 . 72 7 7 DA P P -1.887 0.000 . 73 8 8 DC H1' H 5.331 0.000 . 74 8 8 DC H3' H 4.551 0.004 . 75 8 8 DC H4' H 2.247 0.000 . 76 8 8 DC H5 H 5.269 0.000 . 77 8 8 DC H6 H 6.888 0.000 . 78 8 8 DC C1' C 81.570 0.000 . 79 8 8 DC C3' C 72.912 0.000 . 80 8 8 DC C4' C 80.842 0.000 . 81 8 8 DC C5 C 96.282 0.000 . 82 8 8 DC C6 C 139.878 0.000 . 83 8 8 DC P P -1.891 0.000 . 84 9 9 DA H1' H 5.559 0.000 . 85 9 9 DA H2 H 7.729 0.000 . 86 9 9 DA H3' H 4.653 0.006 . 87 9 9 DA H4' H 2.647 0.000 . 88 9 9 DA H8 H 8.293 0.000 . 89 9 9 DA C1' C 80.482 0.000 . 90 9 9 DA C2 C 151.465 0.000 . 91 9 9 DA C3' C 74.231 0.000 . 92 9 9 DA C4' C 82.449 0.000 . 93 9 9 DA C8 C 139.418 0.000 . 94 9 9 DA P P -1.940 0.000 . 95 10 10 DT H1' H 5.691 0.000 . 96 10 10 DT H3' H 4.764 0.000 . 97 10 10 DT H4' H 3.909 0.002 . 98 10 10 DT H71 H 1.442 0.000 . 99 10 10 DT H72 H 1.442 0.000 . 100 10 10 DT H73 H 1.442 0.000 . 101 10 10 DT C1' C 81.447 0.000 . 102 10 10 DT C3' C 73.023 0.000 . 103 10 10 DT C4' C 81.740 0.000 . 104 10 10 DT C7 C 11.307 0.000 . 105 10 10 DT P P -1.837 0.000 . 106 11 11 DC H1' H 5.741 0.000 . 107 11 11 DC H4' H 4.115 0.001 . 108 11 11 DC H5 H 5.613 0.000 . 109 11 11 DC H6 H 7.414 0.000 . 110 11 11 DC C1' C 83.687 0.000 . 111 11 11 DC C4' C 82.795 0.000 . 112 11 11 DC C5 C 95.989 0.000 . 113 11 11 DC C6 C 141.090 0.000 . 114 11 11 DC P P -1.189 0.001 . 115 12 12 DG H1' H 6.143 0.000 . 116 12 12 DG H3' H 4.680 0.000 . 117 12 12 DG H4' H 4.179 0.001 . 118 12 12 DG H8 H 7.928 0.000 . 119 12 12 DG C1' C 82.045 0.000 . 120 12 12 DG C3' C 70.929 0.000 . 121 12 12 DG C4' C 85.284 0.000 . 122 12 12 DG C8 C 136.308 0.000 . 123 12 12 DG P P -0.964 0.000 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 5.746 0.000 . 2 13 1 DCZ H3' H 4.723 0.001 . 3 13 1 DCZ H5 H 5.897 0.000 . 4 13 1 DCZ H6 H 7.639 0.000 . 5 13 1 DCZ C1' C 85.212 0.000 . 6 13 1 DCZ C3' C 75.058 0.000 . 7 13 1 DCZ C5 C 96.814 0.000 . 8 13 1 DCZ C6 C 140.529 0.000 . 9 14 2 DG H1' H 5.666 0.000 . 10 14 2 DG H3' H 5.046 0.002 . 11 14 2 DG H4' H 4.370 0.002 . 12 14 2 DG C1' C 81.435 0.000 . 13 14 2 DG C3' C 77.235 0.000 . 14 14 2 DG C4' C 84.706 0.000 . 15 14 2 DG P P -1.099 0.002 . 16 15 3 DA H1' H 6.329 0.000 . 17 15 3 DA H2 H 7.892 0.000 . 18 15 3 DA H3' H 5.106 0.002 . 19 15 3 DA H4' H 4.508 0.001 . 20 15 3 DA H8 H 8.321 0.000 . 21 15 3 DA C1' C 82.207 0.000 . 22 15 3 DA C2 C 152.264 0.000 . 23 15 3 DA C3' C 77.082 0.000 . 24 15 3 DA C4' C 84.889 0.000 . 25 15 3 DA C8 C 138.514 0.000 . 26 15 3 DA P P -1.176 0.001 . 27 16 4 DT H1' H 5.621 0.000 . 28 16 4 DT H3' H 4.928 0.003 . 29 16 4 DT H4' H 4.141 0.001 . 30 16 4 DT H6 H 7.279 0.000 . 31 16 4 DT H71 H 1.524 0.000 . 32 16 4 DT H72 H 1.524 0.000 . 33 16 4 DT H73 H 1.524 0.000 . 34 16 4 DT C1' C 82.388 0.000 . 35 16 4 DT C3' C 73.211 0.000 . 36 16 4 DT C4' C 82.200 0.000 . 37 16 4 DT C6 C 136.129 0.000 . 38 16 4 DT C7 C 11.383 0.000 . 39 16 4 DT P P -1.350 0.000 . 40 17 5 DG H1' H 5.786 0.000 . 41 17 5 DG H3' H 5.000 0.001 . 42 17 5 DG H4' H 4.267 0.001 . 43 17 5 DG C1' C 82.651 0.000 . 44 17 5 DG C3' C 78.245 0.000 . 45 17 5 DG C4' C 84.880 0.000 . 46 17 5 DG P P -0.481 0.004 . 47 18 6 DT H1' H 5.210 0.000 . 48 18 6 DT H3' H 4.626 0.003 . 49 18 6 DT H4' H 2.051 0.000 . 50 18 6 DT H6 H 6.979 0.000 . 51 18 6 DT H71 H 1.446 0.000 . 52 18 6 DT H72 H 1.446 0.000 . 53 18 6 DT H73 H 1.446 0.000 . 54 18 6 DT C1' C 81.941 0.000 . 55 18 6 DT C3' C 73.881 0.000 . 56 18 6 DT C4' C 81.463 0.000 . 57 18 6 DT C6 C 136.439 0.000 . 58 18 6 DT C7 C 12.156 0.000 . 59 18 6 DT P P -1.562 0.000 . 60 19 7 DA H1' H 5.506 0.000 . 61 19 7 DA H2 H 8.050 0.000 . 62 19 7 DA H3' H 4.671 0.001 . 63 19 7 DA H4' H 2.642 0.000 . 64 19 7 DA H8 H 8.143 0.000 . 65 19 7 DA C1' C 80.861 0.000 . 66 19 7 DA C2 C 151.930 0.000 . 67 19 7 DA C3' C 75.491 0.000 . 68 19 7 DA C4' C 82.696 0.000 . 69 19 7 DA C8 C 139.555 0.000 . 70 19 7 DA P P -1.615 0.000 . 71 20 8 DC H1' H 5.349 0.000 . 72 20 8 DC H3' H 4.561 0.001 . 73 20 8 DC H4' H 2.347 0.000 . 74 20 8 DC H5 H 5.287 0.000 . 75 20 8 DC H6 H 6.899 0.000 . 76 20 8 DC C1' C 81.570 0.000 . 77 20 8 DC C3' C 73.055 0.000 . 78 20 8 DC C4' C 81.030 0.000 . 79 20 8 DC C5 C 96.235 0.000 . 80 20 8 DC C6 C 139.707 0.000 . 81 20 8 DC P P -2.006 0.000 . 82 21 9 DA H1' H 5.456 0.000 . 83 21 9 DA H2 H 7.738 0.000 . 84 21 9 DA H3' H 4.639 0.000 . 85 21 9 DA H4' H 2.783 0.000 . 86 21 9 DA C1' C 80.566 0.000 . 87 21 9 DA C2 C 150.877 0.000 . 88 21 9 DA C3' C 74.060 0.000 . 89 21 9 DA C4' C 82.519 0.000 . 90 21 9 DA P P -1.945 0.000 . 91 22 10 DT H1' H 5.729 0.000 . 92 22 10 DT H3' H 4.771 0.001 . 93 22 10 DT H4' H 3.754 0.002 . 94 22 10 DT H71 H 1.354 0.000 . 95 22 10 DT H72 H 1.354 0.000 . 96 22 10 DT H73 H 1.354 0.000 . 97 22 10 DT C1' C 81.428 0.000 . 98 22 10 DT C3' C 73.568 0.000 . 99 22 10 DT C4' C 82.054 0.000 . 100 22 10 DT C7 C 11.216 0.000 . 101 22 10 DT P P -2.092 0.000 . 102 23 11 DC H1' H 5.495 0.000 . 103 23 11 DC H3' H 4.829 0.010 . 104 23 11 DC H4' H 4.120 0.001 . 105 23 11 DC H5 H 5.647 0.000 . 106 23 11 DC H6 H 7.463 0.000 . 107 23 11 DC C1' C 84.063 0.000 . 108 23 11 DC C3' C 73.938 0.000 . 109 23 11 DC C4' C 83.447 0.000 . 110 23 11 DC C5 C 96.165 0.000 . 111 23 11 DC C6 C 141.160 0.000 . 112 23 11 DC P P -1.360 0.002 . 113 24 12 DG H1' H 6.171 0.000 . 114 24 12 DG H3' H 4.675 0.000 . 115 24 12 DG H4' H 4.167 0.001 . 116 24 12 DG H8 H 7.943 0.000 . 117 24 12 DG C1' C 82.207 0.000 . 118 24 12 DG C3' C 70.669 0.000 . 119 24 12 DG C4' C 85.167 0.000 . 120 24 12 DG C8 C 136.480 0.000 . 121 24 12 DG P P -0.519 0.001 . stop_ save_ save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 100 1 9U2 H83 H 8.868 0.000 . 2 100 1 9U2 H85 H 4.143 0.000 . 3 100 1 9U2 H881 H 1.290 0.000 . 4 100 1 9U2 H991 H 1.535 0.000 . 5 100 1 9U2 C83 C 151.886 0.000 . 6 100 1 9U2 C85 C 27.604 0.000 . 7 100 1 9U2 CM8 C 25.154 0.000 . 8 100 1 9U2 CM9 C 24.496 0.000 . stop_ save_ save_assigned_chemical_shifts_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 101 1 PYB HB1 H 5.992 0.000 . 2 101 1 PYB HB H 7.663 0.000 . 3 101 1 PYB HD1 H 3.929 0.000 . 4 101 1 PYB CB1 C 103.988 0.000 . 5 101 1 PYB CB C 120.992 0.000 . 6 101 1 PYB CD C 37.633 0.000 . stop_ save_ save_assigned_chemical_shifts_1_5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 102 1 PYB HB1 H 6.266 0.000 . 2 102 1 PYB HB H 7.625 0.000 . 3 102 1 PYB HD1 H 3.784 0.000 . 4 102 1 PYB CB1 C 102.624 0.000 . 5 102 1 PYB CB C 121.756 0.000 . 6 102 1 PYB CD C 37.252 0.000 . stop_ save_ save_assigned_chemical_shifts_1_6 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 103 1 PYB HB1 H 6.451 0.000 . 2 103 1 PYB HB H 7.094 0.000 . 3 103 1 PYB HD1 H 3.576 0.000 . 4 103 1 PYB CB1 C 105.277 0.000 . 5 103 1 PYB CB C 118.964 0.000 . 6 103 1 PYB CD C 36.267 0.000 . stop_ save_ save_assigned_chemical_shifts_1_8 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 105 1 IMT HB H 7.467 0.000 . 2 105 1 IMT HD1 H 3.955 0.000 . 3 105 1 IMT CB C 113.935 0.000 . 4 105 1 IMT CD C 36.401 0.000 . stop_ save_ save_assigned_chemical_shifts_1_9 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 106 1 PYB HB1 H 6.178 0.000 . 2 106 1 PYB HB H 7.629 0.000 . 3 106 1 PYB HD1 H 3.882 0.000 . 4 106 1 PYB CB1 C 104.328 0.000 . 5 106 1 PYB CB C 121.874 0.000 . 6 106 1 PYB CD C 37.725 0.000 . stop_ save_ save_assigned_chemical_shifts_1_10 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 107 1 PYB HB1 H 6.414 0.000 . 2 107 1 PYB HB H 7.506 0.000 . 3 107 1 PYB HD1 H 3.701 0.000 . 4 107 1 PYB CB1 C 102.464 0.000 . 5 107 1 PYB CB C 121.920 0.000 . 6 107 1 PYB CD C 37.058 0.000 . stop_ save_ save_assigned_chemical_shifts_1_11 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 108 1 PYB HB1 H 6.318 0.000 . 2 108 1 PYB HB H 7.046 0.000 . 3 108 1 PYB HD1 H 3.562 0.000 . 4 108 1 PYB C C 36.572 0.000 . 5 108 1 PYB CB1 C 106.578 0.000 . 6 108 1 PYB CB C 119.914 0.000 . 7 108 1 PYB CD C 36.572 0.000 . stop_ save_ save_assigned_chemical_shifts_2_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 0.001 . 2 1 1 DCZ H2'1 H 1.855 0.001 . 3 1 1 DCZ H2'2 H 2.372 0.001 . 4 1 1 DCZ H3' H 4.708 0.000 . 5 1 1 DCZ H4' H 4.062 0.001 . 6 1 1 DCZ H5 H 5.872 0.002 . 7 1 1 DCZ H6 H 7.586 0.001 . 8 2 2 DG H1 H 12.892 0.001 . 9 2 2 DG H1' H 5.440 0.002 . 10 2 2 DG H2' H 2.767 0.001 . 11 2 2 DG H2'' H 2.856 0.000 . 12 2 2 DG H3' H 5.033 0.000 . 13 2 2 DG H4' H 4.321 0.001 . 14 2 2 DG H8 H 8.017 0.000 . 15 3 3 DA H1' H 6.352 0.001 . 16 3 3 DA H2 H 7.977 0.001 . 17 3 3 DA H2' H 2.827 0.000 . 18 3 3 DA H2'' H 3.009 0.001 . 19 3 3 DA H3' H 5.128 0.001 . 20 3 3 DA H4' H 4.521 0.001 . 21 3 3 DA H8 H 8.437 0.001 . 22 4 4 DT H1' H 5.768 0.001 . 23 4 4 DT H2' H 2.509 0.001 . 24 4 4 DT H2'' H 2.606 0.000 . 25 4 4 DT H3 H 13.721 0.001 . 26 4 4 DT H3' H 5.044 0.001 . 27 4 4 DT H4' H 4.267 0.002 . 28 4 4 DT H6 H 7.425 0.000 . 29 4 4 DT H71 H 1.556 0.001 . 30 4 4 DT H72 H 1.556 0.001 . 31 4 4 DT H73 H 1.556 0.001 . 32 5 5 DG H1 H 12.468 0.001 . 33 5 5 DG H1' H 5.897 0.001 . 34 5 5 DG H2' H 2.639 0.001 . 35 5 5 DG H3' H 5.046 0.000 . 36 5 5 DG H4' H 4.275 0.001 . 37 5 5 DG H8 H 8.018 0.001 . 38 5 5 DG H21 H 8.273 0.002 . 39 5 5 DG H22 H 6.593 0.001 . 40 6 6 DT H1' H 4.934 0.001 . 41 6 6 DT H2' H 1.724 0.001 . 42 6 6 DT H2'' H 2.234 0.002 . 43 6 6 DT H3 H 12.431 0.001 . 44 6 6 DT H3' H 4.574 0.001 . 45 6 6 DT H4' H 2.474 0.001 . 46 6 6 DT H6 H 6.952 0.001 . 47 6 6 DT H71 H 1.310 0.001 . 48 6 6 DT H72 H 1.310 0.001 . 49 6 6 DT H73 H 1.310 0.001 . 50 7 7 DA H1' H 5.518 0.001 . 51 7 7 DA H2 H 8.042 0.002 . 52 7 7 DA H2' H 2.222 0.001 . 53 7 7 DA H2'' H 2.684 0.002 . 54 7 7 DA H3' H 4.675 0.002 . 55 7 7 DA H4' H 2.952 0.001 . 56 7 7 DA H8 H 8.120 0.001 . 57 7 7 DA H61 H 8.461 0.000 . 58 8 8 DC H1' H 5.319 0.001 . 59 8 8 DC H2' H 1.453 0.002 . 60 8 8 DC H3' H 4.546 0.002 . 61 8 8 DC H5 H 5.275 0.002 . 62 8 8 DC H6 H 6.881 0.002 . 63 8 8 DC H41 H 8.739 0.001 . 64 8 8 DC H42 H 6.407 0.002 . 65 9 9 DA H1' H 5.556 0.001 . 66 9 9 DA H2 H 7.725 0.001 . 67 9 9 DA H2' H 2.175 0.000 . 68 9 9 DA H2'' H 2.564 0.000 . 69 9 9 DA H3' H 4.649 0.001 . 70 9 9 DA H8 H 8.289 0.001 . 71 9 9 DA H61 H 8.698 0.000 . 72 10 10 DT H1' H 5.684 0.001 . 73 10 10 DT H2' H 1.860 0.001 . 74 10 10 DT H2'' H 2.292 0.000 . 75 10 10 DT H3 H 13.525 0.002 . 76 10 10 DT H3' H 4.763 0.001 . 77 10 10 DT H4' H 3.903 0.001 . 78 10 10 DT H6 H 6.959 0.001 . 79 10 10 DT H71 H 1.440 0.001 . 80 10 10 DT H72 H 1.440 0.001 . 81 10 10 DT H73 H 1.440 0.001 . 82 11 11 DC H1' H 5.736 0.001 . 83 11 11 DC H2' H 1.962 0.001 . 84 11 11 DC H2'' H 2.354 0.000 . 85 11 11 DC H5 H 5.613 0.002 . 86 11 11 DC H6 H 7.405 0.002 . 87 11 11 DC H41 H 8.558 0.002 . 88 11 11 DC H42 H 6.906 0.001 . 89 12 12 DG H1' H 6.146 0.000 . 90 12 12 DG H2' H 2.362 0.000 . 91 12 12 DG H2'' H 2.594 0.000 . 92 12 12 DG H8 H 7.926 0.000 . stop_ save_ save_assigned_chemical_shifts_2_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 5.741 0.002 . 2 13 1 DCZ H2'1 H 1.966 0.001 . 3 13 1 DCZ H2'2 H 2.431 0.000 . 4 13 1 DCZ H3' H 4.725 0.001 . 5 13 1 DCZ H4' H 4.069 0.001 . 6 13 1 DCZ H5 H 5.904 0.002 . 7 13 1 DCZ H6 H 7.645 0.001 . 8 14 2 DG H1 H 12.816 0.001 . 9 14 2 DG H1' H 5.667 0.002 . 10 14 2 DG H2' H 2.764 0.001 . 11 14 2 DG H2'' H 2.888 0.002 . 12 14 2 DG H3' H 5.041 0.000 . 13 14 2 DG H4' H 4.366 0.001 . 14 14 2 DG H8 H 8.002 0.002 . 15 15 3 DA H1' H 6.321 0.001 . 16 15 3 DA H2 H 7.891 0.001 . 17 15 3 DA H2' H 2.699 0.000 . 18 15 3 DA H2'' H 2.976 0.001 . 19 15 3 DA H3' H 5.100 0.001 . 20 15 3 DA H4' H 4.505 0.000 . 21 15 3 DA H8 H 8.314 0.001 . 22 16 4 DT H1' H 5.619 0.002 . 23 16 4 DT H2' H 2.249 0.001 . 24 16 4 DT H2'' H 2.378 0.000 . 25 16 4 DT H3 H 13.513 0.001 . 26 16 4 DT H3' H 4.924 0.001 . 27 16 4 DT H4' H 4.138 0.002 . 28 16 4 DT H6 H 7.272 0.001 . 29 16 4 DT H71 H 1.517 0.001 . 30 16 4 DT H72 H 1.517 0.001 . 31 16 4 DT H73 H 1.517 0.001 . 32 17 5 DG H1 H 12.750 0.002 . 33 17 5 DG H1' H 5.782 0.001 . 34 17 5 DG H2' H 2.639 0.001 . 35 17 5 DG H3' H 4.993 0.001 . 36 17 5 DG H4' H 4.265 0.001 . 37 17 5 DG H8 H 8.005 0.001 . 38 17 5 DG H21 H 8.540 0.001 . 39 17 5 DG H22 H 7.259 0.002 . 40 18 6 DT H1' H 5.201 0.001 . 41 18 6 DT H2' H 1.702 0.001 . 42 18 6 DT H2'' H 2.250 0.000 . 43 18 6 DT H3 H 12.802 0.001 . 44 18 6 DT H3' H 4.623 0.001 . 45 18 6 DT H4' H 2.044 0.001 . 46 18 6 DT H6 H 6.972 0.001 . 47 18 6 DT H71 H 1.439 0.001 . 48 18 6 DT H72 H 1.439 0.001 . 49 18 6 DT H73 H 1.439 0.001 . 50 19 7 DA H1' H 5.500 0.002 . 51 19 7 DA H2 H 8.021 0.003 . 52 19 7 DA H2' H 2.171 0.000 . 53 19 7 DA H2'' H 2.708 0.001 . 54 19 7 DA H3' H 4.668 0.002 . 55 19 7 DA H4' H 2.636 0.002 . 56 19 7 DA H8 H 8.142 0.001 . 57 19 7 DA H61 H 8.551 0.000 . 58 20 8 DC H1' H 5.331 0.001 . 59 20 8 DC H2' H 1.510 0.001 . 60 20 8 DC H3' H 4.557 0.002 . 61 20 8 DC H4' H 2.337 0.001 . 62 20 8 DC H5 H 5.288 0.002 . 63 20 8 DC H6 H 6.893 0.002 . 64 20 8 DC H41 H 8.672 0.003 . 65 20 8 DC H42 H 6.489 0.002 . 66 21 9 DA H1' H 5.446 0.001 . 67 21 9 DA H2 H 7.732 0.001 . 68 21 9 DA H2' H 2.176 0.000 . 69 21 9 DA H2'' H 2.473 0.002 . 70 21 9 DA H3' H 4.634 0.001 . 71 21 9 DA H4' H 2.780 0.001 . 72 21 9 DA H8 H 8.285 0.001 . 73 21 9 DA H61 H 8.636 0.000 . 74 22 10 DT H1' H 5.729 0.001 . 75 22 10 DT H2' H 1.838 0.002 . 76 22 10 DT H2'' H 2.101 0.000 . 77 22 10 DT H3 H 13.839 0.000 . 78 22 10 DT H3' H 4.774 0.000 . 79 22 10 DT H4' H 3.747 0.000 . 80 22 10 DT H6 H 6.949 0.001 . 81 22 10 DT H71 H 1.349 0.001 . 82 22 10 DT H72 H 1.349 0.001 . 83 22 10 DT H73 H 1.349 0.001 . 84 23 11 DC H1' H 5.494 0.001 . 85 23 11 DC H2' H 2.093 0.001 . 86 23 11 DC H2'' H 2.306 0.001 . 87 23 11 DC H4' H 4.113 0.000 . 88 23 11 DC H5 H 5.648 0.001 . 89 23 11 DC H6 H 7.458 0.001 . 90 23 11 DC H41 H 8.629 0.001 . 91 23 11 DC H42 H 6.947 0.000 . 92 24 12 DG H1' H 6.172 0.000 . 93 24 12 DG H2' H 2.398 0.000 . 94 24 12 DG H2'' H 2.621 0.000 . 95 24 12 DG H8 H 7.938 0.001 . stop_ save_ save_assigned_chemical_shifts_2_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 100 1 9U2 H83 H 8.859 0.001 . 2 100 1 9U2 H85 H 4.138 0.001 . 3 100 1 9U2 H881 H 1.287 0.001 . 4 100 1 9U2 H991 H 1.531 0.001 . stop_ save_ save_assigned_chemical_shifts_2_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 101 1 PYB H H 9.618 0.001 . 2 101 1 PYB HB1 H 5.984 0.001 . 3 101 1 PYB HB H 7.654 0.001 . 4 101 1 PYB HD1 H 3.923 0.001 . stop_ save_ save_assigned_chemical_shifts_2_5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 102 1 PYB H H 10.538 0.001 . 2 102 1 PYB HB1 H 6.248 0.001 . 3 102 1 PYB HB H 7.615 0.001 . 4 102 1 PYB HD1 H 3.782 0.002 . stop_ save_ save_assigned_chemical_shifts_2_6 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 103 1 PYB H H 9.135 0.001 . 2 103 1 PYB HB1 H 6.438 0.001 . 3 103 1 PYB HB H 7.088 0.001 . 4 103 1 PYB HD1 H 3.574 0.001 . stop_ save_ save_assigned_chemical_shifts_2_7 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 104 1 ABU H H 8.229 0.001 . 2 104 1 ABU HG1 H 2.102 0.002 . 3 104 1 ABU HG2 H 2.509 0.000 . 4 104 1 ABU HB1 H 1.592 0.001 . 5 104 1 ABU HB2 H 2.300 0.001 . 6 104 1 ABU HA2 H 2.754 0.001 . 7 104 1 ABU HA1 H 3.445 0.002 . stop_ save_ save_assigned_chemical_shifts_2_8 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 105 1 IMT H H 10.429 0.001 . 2 105 1 IMT HB H 7.459 0.001 . 3 105 1 IMT HD1 H 3.949 0.001 . stop_ save_ save_assigned_chemical_shifts_2_9 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 106 1 PYB H H 9.803 0.001 . 2 106 1 PYB HB1 H 6.172 0.001 . 3 106 1 PYB HB H 7.619 0.001 . 4 106 1 PYB HD1 H 3.874 0.000 . stop_ save_ save_assigned_chemical_shifts_2_10 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 107 1 PYB H H 10.731 0.001 . 2 107 1 PYB HB1 H 6.403 0.001 . 3 107 1 PYB HB H 7.497 0.001 . 4 107 1 PYB HD1 H 3.697 0.001 . stop_ save_ save_assigned_chemical_shifts_2_11 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 108 1 PYB H H 9.364 0.001 . 2 108 1 PYB HB1 H 6.308 0.001 . 3 108 1 PYB HB H 7.035 0.001 . 4 108 1 PYB HD1 H 3.560 0.001 . stop_ save_ save_assigned_chemical_shifts_2_12 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 1H-31PCOSY stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 109 1 9T8 H031 H 3.134 0.001 . 2 109 1 9T8 H032 H 3.190 0.001 . 3 109 1 9T8 H041 H 1.949 0.001 . 4 109 1 9T8 H042 H 2.139 0.001 . 5 109 1 9T8 H051 H 2.980 0.001 . 6 109 1 9T8 H052 H 3.626 0.001 . 7 109 1 9T8 H071 H 1.617 0.001 . 8 109 1 9T8 H072 H 2.055 0.001 . 9 109 1 9T8 H081 H 2.889 0.002 . 10 109 1 9T8 H082 H 3.794 0.001 . 11 109 1 9T8 HN02 H 8.160 0.001 . 12 109 1 9T8 H1 H 9.246 0.001 . stop_ save_