data_34159 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Im polyamide in complex with 5'CGATGTACATCG3'- hairpin polyamides studies ; _BMRB_accession_number 34159 _BMRB_flat_file_name bmr34159.str _Entry_type original _Submission_date 2017-07-07 _Accession_date 2017-07-07 _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" 419 "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_9TK '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_9TK _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common '1-methylimidazole-2-carboxylic acid' _BMRB_code 9TK _PDB_code 9TK _Molecular_mass 126.113 _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 . ? C83 C83 C . 0 . ? N81 N81 N . 0 . ? C88 C88 C . 0 . ? C82 C82 C . 0 . ? N82 N82 N . 0 . ? C84 C84 C . 0 . ? H84 H84 H . 0 . ? H883 H883 H . 0 . ? H882 H882 H . 0 . ? H881 H881 H . 0 . ? H83 H83 H . 0 . ? O1 O1 O . 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 C84 N82 ? ? DOUB C84 C83 ? ? DOUB N82 C82 ? ? SING C83 N81 ? ? SING C82 N81 ? ? SING C82 C81 ? ? SING N81 C88 ? ? DOUB C81 O81 ? ? SING C83 H84 ? ? SING C88 H883 ? ? SING C88 H882 ? ? SING C88 H881 ? ? SING C84 H83 ? ? SING C81 O1 ? ? 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 mM DNA (5'-D(*CP*GP*AP*TP*GP*TP*AP*CP*AP*TP*CP*G)-3'), 1.3 mM PA8, 100% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM 'natural abundance' PA8 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 PA8, 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.3 mM 'natural abundance' PA8 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_2 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-31P_COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-31P COSY' _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 1H-1H NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '2D 1H-31P COSY' 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 5.764 0.001 1 2 1 1 DCZ H2'1 H 1.857 0.001 1 3 1 1 DCZ H2'2 H 2.368 0.002 1 4 1 1 DCZ H3' H 4.709 0.001 1 5 1 1 DCZ H4' H 4.064 0.001 1 6 1 1 DCZ H5 H 5.877 0.001 1 7 1 1 DCZ H5'1 H 3.709 0.001 2 8 1 1 DCZ H6 H 7.584 0.002 1 9 2 2 DG H1 H 12.883 0.002 1 10 2 2 DG H1' H 5.430 0.002 1 11 2 2 DG H2' H 2.769 0.001 1 12 2 2 DG H2'' H 2.857 0.002 1 13 2 2 DG H3' H 5.033 0.001 1 14 2 2 DG H4' H 4.320 0.001 1 15 2 2 DG H5' H 3.979 0.000 2 16 2 2 DG H5'' H 4.095 0.001 2 17 2 2 DG H8 H 8.019 0.001 1 18 3 3 DA H1' H 6.350 0.001 1 19 3 3 DA H2 H 7.963 0.000 1 20 3 3 DA H2' H 2.830 0.001 1 21 3 3 DA H2'' H 3.006 0.001 1 22 3 3 DA H3' H 5.129 0.002 1 23 3 3 DA H4' H 4.520 0.001 1 24 3 3 DA H5' H 4.205 0.000 2 25 3 3 DA H8 H 8.436 0.001 1 26 4 4 DT H1' H 5.726 0.002 1 27 4 4 DT H2' H 2.505 0.001 1 28 4 4 DT H2'' H 2.596 0.000 1 29 4 4 DT H3 H 13.728 0.001 1 30 4 4 DT H3' H 5.036 0.002 1 31 4 4 DT H4' H 4.261 0.001 1 32 4 4 DT H6 H 7.420 0.001 1 33 4 4 DT H71 H 1.546 0.001 1 34 4 4 DT H72 H 1.546 0.001 1 35 4 4 DT H73 H 1.546 0.001 1 36 5 5 DG H1 H 12.281 0.002 1 37 5 5 DG H1' H 5.982 0.001 1 38 5 5 DG H2' H 2.611 0.001 2 39 5 5 DG H3' H 5.026 0.001 1 40 5 5 DG H4' H 4.213 0.001 1 41 5 5 DG H5' H 3.618 0.001 2 42 5 5 DG H5'' H 3.752 0.001 2 43 5 5 DG H8 H 7.966 0.001 1 44 5 5 DG H21 H 8.064 0.001 1 45 5 5 DG H22 H 7.867 0.001 1 46 6 6 DT H1' H 4.963 0.002 1 47 6 6 DT H2' H 1.696 0.001 1 48 6 6 DT H2'' H 2.170 0.001 1 49 6 6 DT H3 H 12.584 0.001 1 50 6 6 DT H3' H 4.570 0.001 1 51 6 6 DT H4' H 2.052 0.002 1 52 6 6 DT H5' H 3.392 0.001 2 53 6 6 DT H5'' H 3.612 0.000 2 54 6 6 DT H6 H 6.960 0.001 1 55 6 6 DT H71 H 1.307 0.001 1 56 6 6 DT H72 H 1.307 0.001 1 57 6 6 DT H73 H 1.307 0.001 1 58 7 7 DA H1' H 5.507 0.001 1 59 7 7 DA H2 H 8.049 0.001 1 60 7 7 DA H2' H 2.175 0.000 1 61 7 7 DA H2'' H 2.685 0.001 1 62 7 7 DA H3' H 4.674 0.001 1 63 7 7 DA H4' H 2.763 0.001 1 64 7 7 DA H5'' H 3.576 0.001 2 65 7 7 DA H8 H 8.125 0.002 1 66 7 7 DA H61 H 8.451 0.001 1 67 7 7 DA H62 H 5.580 0.002 1 68 8 8 DC H1' H 5.311 0.002 1 69 8 8 DC H2' H 1.447 0.001 1 70 8 8 DC H2'' H 2.297 0.001 1 71 8 8 DC H3' H 4.542 0.001 1 72 8 8 DC H4' H 2.191 0.001 1 73 8 8 DC H5 H 5.270 0.001 1 74 8 8 DC H6 H 6.875 0.002 1 75 8 8 DC H41 H 8.752 0.001 1 76 8 8 DC H42 H 6.402 0.001 1 77 9 9 DA H1' H 5.567 0.002 1 78 9 9 DA H2 H 7.733 0.001 1 79 9 9 DA H2' H 2.182 0.001 1 80 9 9 DA H2'' H 2.558 0.001 1 81 9 9 DA H3' H 4.655 0.002 1 82 9 9 DA H4' H 2.671 0.001 1 83 9 9 DA H5' H 3.427 0.002 2 84 9 9 DA H5'' H 3.562 0.001 2 85 9 9 DA H8 H 8.297 0.001 1 86 10 10 DT H1' H 5.684 0.002 1 87 10 10 DT H2' H 1.864 0.001 1 88 10 10 DT H2'' H 2.289 0.001 1 89 10 10 DT H3 H 13.540 0.001 1 90 10 10 DT H3' H 4.766 0.001 1 91 10 10 DT H4' H 3.903 0.002 1 92 10 10 DT H6 H 6.964 0.001 1 93 10 10 DT H71 H 1.441 0.002 1 94 10 10 DT H72 H 1.441 0.002 1 95 10 10 DT H73 H 1.441 0.002 1 96 11 11 DC H1' H 5.734 0.001 1 97 11 11 DC H2' H 1.965 0.001 1 98 11 11 DC H2'' H 2.357 0.001 1 99 11 11 DC H3' H 4.767 0.002 1 100 11 11 DC H4' H 4.113 0.000 1 101 11 11 DC H5 H 5.614 0.001 1 102 11 11 DC H6 H 7.408 0.002 1 103 11 11 DC H41 H 8.559 0.001 1 104 11 11 DC H42 H 6.910 0.001 1 105 12 12 DG H1' H 6.146 0.001 1 106 12 12 DG H2' H 2.359 0.000 1 107 12 12 DG H2'' H 2.587 0.000 1 108 12 12 DG H3' H 4.674 0.001 1 109 12 12 DG H4' H 4.175 0.001 1 110 12 12 DG H5' H 3.622 0.000 2 111 12 12 DG H5'' H 3.750 0.000 2 112 12 12 DG H8 H 7.925 0.001 1 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' '2D 1H-31P COSY' 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 5.743 0.000 1 2 13 1 DCZ H2'1 H 1.969 0.001 1 3 13 1 DCZ H2'2 H 2.430 0.001 1 4 13 1 DCZ H3' H 4.726 0.002 1 5 13 1 DCZ H4' H 4.071 0.001 1 6 13 1 DCZ H5 H 5.911 0.001 1 7 13 1 DCZ H5'1 H 3.741 0.000 2 8 13 1 DCZ H6 H 7.645 0.001 1 9 14 2 DG H1 H 12.817 0.000 1 10 14 2 DG H1' H 5.665 0.002 1 11 14 2 DG H2' H 2.771 0.001 1 12 14 2 DG H2'' H 2.889 0.001 1 13 14 2 DG H3' H 5.042 0.000 1 14 14 2 DG H4' H 4.365 0.001 1 15 14 2 DG H5' H 4.008 0.000 2 16 14 2 DG H5'' H 4.112 0.000 2 17 14 2 DG H8 H 8.003 0.001 1 18 15 3 DA H1' H 6.323 0.002 1 19 15 3 DA H2 H 7.896 0.001 1 20 15 3 DA H2' H 2.701 0.001 1 21 15 3 DA H2'' H 2.978 0.001 1 22 15 3 DA H3' H 5.101 0.001 1 23 15 3 DA H4' H 4.505 0.001 1 24 15 3 DA H5' H 4.262 0.000 2 25 15 3 DA H8 H 8.318 0.001 1 26 16 4 DT H1' H 5.618 0.001 1 27 16 4 DT H2' H 2.247 0.001 1 28 16 4 DT H2'' H 2.373 0.001 1 29 16 4 DT H3 H 13.511 0.000 1 30 16 4 DT H3' H 4.923 0.002 1 31 16 4 DT H4' H 4.137 0.000 1 32 16 4 DT H6 H 7.274 0.001 1 33 16 4 DT H71 H 1.521 0.001 1 34 16 4 DT H72 H 1.521 0.001 1 35 16 4 DT H73 H 1.521 0.001 1 36 17 5 DG H1 H 12.745 0.002 1 37 17 5 DG H1' H 5.784 0.001 1 38 17 5 DG H2' H 2.638 0.001 2 39 17 5 DG H3' H 4.993 0.001 1 40 17 5 DG H4' H 4.262 0.001 1 41 17 5 DG H5' H 3.624 0.000 2 42 17 5 DG H5'' H 3.753 0.000 2 43 17 5 DG H8 H 8.006 0.002 1 44 17 5 DG H21 H 8.521 0.001 1 45 17 5 DG H22 H 7.285 0.002 1 46 18 6 DT H1' H 5.197 0.001 1 47 18 6 DT H2' H 1.701 0.001 1 48 18 6 DT H2'' H 2.234 0.002 1 49 18 6 DT H3 H 12.863 0.001 1 50 18 6 DT H3' H 4.622 0.002 1 51 18 6 DT H4' H 2.047 0.002 1 52 18 6 DT H5' H 3.433 0.002 2 53 18 6 DT H5'' H 3.560 0.000 2 54 18 6 DT H6 H 6.973 0.002 1 55 18 6 DT H71 H 1.449 0.002 1 56 18 6 DT H72 H 1.449 0.002 1 57 18 6 DT H73 H 1.449 0.002 1 58 19 7 DA H1' H 5.516 0.001 1 59 19 7 DA H2 H 8.019 0.001 1 60 19 7 DA H2' H 2.174 0.000 1 61 19 7 DA H2'' H 2.702 0.001 1 62 19 7 DA H3' H 4.666 0.001 1 63 19 7 DA H4' H 2.607 0.001 1 64 19 7 DA H5' H 3.434 0.000 1 65 19 7 DA H5'' H 3.566 0.000 1 66 19 7 DA H8 H 8.145 0.001 1 67 19 7 DA H61 H 8.541 0.001 1 68 19 7 DA H62 H 5.574 0.002 1 69 20 8 DC H1' H 5.320 0.002 1 70 20 8 DC H2' H 1.482 0.001 1 71 20 8 DC H2'' H 2.280 0.001 1 72 20 8 DC H3' H 4.545 0.002 1 73 20 8 DC H4' H 2.219 0.001 1 74 20 8 DC H5 H 5.273 0.002 1 75 20 8 DC H6 H 6.869 0.001 1 76 20 8 DC H41 H 8.716 0.001 1 77 20 8 DC H42 H 6.423 0.002 1 78 21 9 DA H1' H 5.491 0.001 1 79 21 9 DA H2 H 7.705 0.001 1 80 21 9 DA H2' H 2.181 0.001 1 81 21 9 DA H2'' H 2.482 0.002 1 82 21 9 DA H3' H 4.638 0.001 1 83 21 9 DA H4' H 2.833 0.001 1 84 21 9 DA H5' H 3.446 0.002 2 85 21 9 DA H5'' H 3.570 0.002 2 86 21 9 DA H8 H 8.288 0.001 1 87 22 10 DT H1' H 5.727 0.002 1 88 22 10 DT H2' H 1.830 0.001 1 89 22 10 DT H2'' H 2.094 0.001 1 90 22 10 DT H3 H 13.808 0.001 1 91 22 10 DT H3' H 4.777 0.001 1 92 22 10 DT H4' H 3.752 0.002 1 93 22 10 DT H6 H 6.952 0.001 1 94 22 10 DT H71 H 1.368 0.001 1 95 22 10 DT H72 H 1.368 0.001 1 96 22 10 DT H73 H 1.368 0.001 1 97 23 11 DC H1' H 5.487 0.001 1 98 23 11 DC H2' H 2.098 0.002 1 99 23 11 DC H2'' H 2.306 0.001 1 100 23 11 DC H3' H 4.789 0.002 1 101 23 11 DC H4' H 4.110 0.000 1 102 23 11 DC H5 H 5.655 0.001 1 103 23 11 DC H6 H 7.461 0.002 1 104 23 11 DC H41 H 8.630 0.002 1 105 23 11 DC H42 H 6.954 0.001 1 106 24 12 DG H1' H 6.171 0.001 1 107 24 12 DG H2' H 2.395 0.000 1 108 24 12 DG H2'' H 2.616 0.000 1 109 24 12 DG H3' H 4.683 0.000 1 110 24 12 DG H4' H 4.160 0.001 1 111 24 12 DG H5' H 3.621 0.000 2 112 24 12 DG H5'' H 3.752 0.000 2 113 24 12 DG H8 H 7.937 0.001 1 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' '2D 1H-31P COSY' 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 9TK H83 H 7.170 0.001 1 2 101 1 9TK H84 H 7.057 0.001 1 3 101 1 9TK H881 H 3.962 0.001 1 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' '2D 1H-31P COSY' 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 9.713 0.001 1 2 102 1 PYB HB1 H 6.036 0.001 1 3 102 1 PYB HB H 7.560 0.001 1 4 102 1 PYB HD1 H 3.901 0.001 1 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' '2D 1H-31P COSY' 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 10.442 0.002 1 2 103 1 PYB HB1 H 6.216 0.002 1 3 103 1 PYB HB H 7.608 0.002 1 4 103 1 PYB HD1 H 3.784 0.001 1 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' '2D 1H-31P COSY' 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 9.140 0.001 1 2 104 1 PYB HB1 H 6.444 0.001 1 3 104 1 PYB HB H 7.094 0.001 1 4 104 1 PYB HD1 H 3.566 0.001 1 stop_ save_ save_assigned_chemical_shifts_1_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' '2D 1H-31P COSY' 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 8.244 0.002 1 2 105 1 ABU HG1 H 1.583 0.002 2 3 105 1 ABU HG2 H 2.500 0.001 2 4 105 1 ABU HB1 H 2.163 0.001 2 5 105 1 ABU HB2 H 2.292 0.001 2 6 105 1 ABU HA2 H 2.764 0.002 2 7 105 1 ABU HA1 H 3.444 0.001 2 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' '2D 1H-31P COSY' 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 10.457 0.001 1 2 106 1 IMT HB H 7.464 0.001 1 3 106 1 IMT HD1 H 3.944 0.001 1 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' '2D 1H-31P COSY' 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 9.821 0.001 1 2 107 1 PYB HB1 H 6.190 0.001 1 3 107 1 PYB HB H 7.607 0.001 1 4 107 1 PYB HD1 H 3.860 0.002 1 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' '2D 1H-31P COSY' 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 10.670 0.001 1 2 108 1 PYB HB1 H 6.328 0.002 1 3 108 1 PYB HB H 7.527 0.001 1 4 108 1 PYB HD1 H 3.711 0.001 1 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' '2D 1H-31P COSY' 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 9.303 0.001 1 2 109 1 PYB HB1 H 6.305 0.001 1 3 109 1 PYB HB H 7.105 0.001 1 4 109 1 PYB HD1 H 3.617 0.001 1 stop_ save_ save_assigned_chemical_shifts_1_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' '2D 1H-31P COSY' 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 3.151 0.002 2 2 110 1 9T8 H032 H 3.170 0.000 2 3 110 1 9T8 H041 H 1.938 0.002 2 4 110 1 9T8 H042 H 2.126 0.001 2 5 110 1 9T8 H051 H 2.952 0.002 2 6 110 1 9T8 H052 H 3.619 0.001 2 7 110 1 9T8 H071 H 1.664 0.002 2 8 110 1 9T8 H072 H 2.154 0.002 2 9 110 1 9T8 H081 H 2.886 0.001 2 10 110 1 9T8 H082 H 3.791 0.001 2 11 110 1 9T8 HN02 H 8.094 0.002 1 12 110 1 9T8 H1 H 9.138 0.001 1 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' '2D 1H-31P COSY' 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 5.764 0.000 1 2 1 1 DCZ H3' H 4.711 0.000 1 3 1 1 DCZ H4' H 4.063 0.000 1 4 1 1 DCZ H5 H 5.875 0.000 1 5 1 1 DCZ H6 H 7.590 0.000 1 6 1 1 DCZ C1' C 85.295 0.000 1 7 1 1 DCZ C3' C 75.717 0.000 1 8 1 1 DCZ C4' C 85.781 0.000 1 9 1 1 DCZ C5 C 96.949 0.000 1 10 1 1 DCZ C6 C 140.487 0.000 1 11 2 2 DG H1' H 5.438 0.000 1 12 2 2 DG H3' H 5.043 0.000 1 13 2 2 DG H4' H 4.328 0.001 1 14 2 2 DG H8 H 8.019 0.000 1 15 2 2 DG C1' C 81.377 0.000 1 16 2 2 DG C3' C 76.541 0.000 1 17 2 2 DG C4' C 84.690 0.000 1 18 2 2 DG C8 C 135.513 0.000 1 19 2 2 DG P P -1.087 0.001 1 20 3 3 DA H1' H 6.352 0.000 1 21 3 3 DA H2 H 7.961 0.000 1 22 3 3 DA H3' H 5.137 0.001 1 23 3 3 DA H4' H 4.523 0.001 1 24 3 3 DA H8 H 8.441 0.000 1 25 3 3 DA C1' C 82.052 0.000 1 26 3 3 DA C2 C 151.993 0.000 1 27 3 3 DA C3' C 77.353 0.000 1 28 3 3 DA C4' C 85.172 0.000 1 29 3 3 DA C8 C 138.739 0.000 1 30 3 3 DA P P -0.858 0.001 1 31 4 4 DT H1' H 5.725 0.000 1 32 4 4 DT H3' H 5.044 0.002 1 33 4 4 DT H4' H 4.270 0.002 1 34 4 4 DT H6 H 7.428 0.000 1 35 4 4 DT H71 H 1.545 0.000 1 36 4 4 DT H72 H 1.545 0.000 1 37 4 4 DT H73 H 1.545 0.000 1 38 4 4 DT C1' C 83.344 0.000 1 39 4 4 DT C3' C 75.523 0.000 1 40 4 4 DT C4' C 84.906 0.000 1 41 4 4 DT C6 C 136.280 0.000 1 42 4 4 DT C7 C 11.357 0.000 1 43 4 4 DT P P -1.466 0.001 1 44 5 5 DG H1' H 5.988 0.000 1 45 5 5 DG H3' H 5.032 0.001 1 46 5 5 DG H4' H 4.220 0.001 1 47 5 5 DG H8 H 7.974 0.000 1 48 5 5 DG C1' C 82.557 0.000 1 49 5 5 DG C3' C 78.753 0.000 1 50 5 5 DG C4' C 84.913 0.000 1 51 5 5 DG C8 C 135.756 0.000 1 52 5 5 DG P P -0.364 0.002 1 53 6 6 DT H1' H 4.972 0.000 1 54 6 6 DT H3' H 4.579 0.002 1 55 6 6 DT H4' H 2.067 0.001 1 56 6 6 DT H6 H 6.966 0.000 1 57 6 6 DT H71 H 1.306 0.000 1 58 6 6 DT H72 H 1.306 0.000 1 59 6 6 DT H73 H 1.306 0.000 1 60 6 6 DT C1' C 81.831 0.000 1 61 6 6 DT C3' C 73.676 0.000 1 62 6 6 DT C4' C 80.825 0.000 1 63 6 6 DT C6 C 136.531 0.000 1 64 6 6 DT C7 C 11.537 0.000 1 65 6 6 DT P P -1.115 0.001 1 66 7 7 DA H1' H 5.508 0.000 1 67 7 7 DA H2 H 8.054 0.000 1 68 7 7 DA H3' H 4.679 0.002 1 69 7 7 DA H4' H 2.771 0.002 1 70 7 7 DA H8 H 8.126 0.000 1 71 7 7 DA C1' C 80.742 0.000 1 72 7 7 DA C2 C 152.048 0.000 1 73 7 7 DA C3' C 76.152 0.000 1 74 7 7 DA C4' C 82.987 0.000 1 75 7 7 DA C8 C 139.643 0.000 1 76 7 7 DA P P -1.522 0.001 1 77 8 8 DC H1' H 5.314 0.000 1 78 8 8 DC H3' H 4.542 0.000 1 79 8 8 DC H4' H 2.208 0.001 1 80 8 8 DC H5 H 5.262 0.000 1 81 8 8 DC H6 H 6.880 0.000 1 82 8 8 DC C1' C 81.575 0.000 1 83 8 8 DC C3' C 72.783 0.000 1 84 8 8 DC C4' C 80.808 0.000 1 85 8 8 DC C5 C 96.141 0.000 1 86 8 8 DC C6 C 139.822 0.000 1 87 8 8 DC P P -1.856 0.001 1 88 9 9 DA H1' H 5.571 0.000 1 89 9 9 DA H2 H 7.734 0.000 1 90 9 9 DA H3' H 4.656 0.000 1 91 9 9 DA H4' H 2.680 0.002 1 92 9 9 DA H8 H 8.297 0.000 1 93 9 9 DA C1' C 80.521 0.000 1 94 9 9 DA C2 C 151.453 0.000 1 95 9 9 DA C3' C 74.216 0.000 1 96 9 9 DA C4' C 82.414 0.000 1 97 9 9 DA C8 C 139.458 0.000 1 98 9 9 DA P P -1.946 0.000 1 99 10 10 DT H1' H 5.681 0.000 1 100 10 10 DT H3' H 4.765 0.002 1 101 10 10 DT H4' H 3.909 0.002 1 102 10 10 DT H6 H 6.963 0.000 1 103 10 10 DT H71 H 1.441 0.000 1 104 10 10 DT H72 H 1.441 0.000 1 105 10 10 DT H73 H 1.441 0.000 1 106 10 10 DT C1' C 81.397 0.000 1 107 10 10 DT C3' C 73.037 0.000 1 108 10 10 DT C4' C 81.754 0.000 1 109 10 10 DT C6 C 135.879 0.000 1 110 10 10 DT C7 C 11.274 0.000 1 111 10 10 DT P P -1.828 0.000 1 112 11 11 DC H1' H 5.736 0.000 1 113 11 11 DC H3' H 4.791 0.000 1 114 11 11 DC H4' H 4.116 0.002 1 115 11 11 DC H5 H 5.612 0.000 1 116 11 11 DC H6 H 7.412 0.000 1 117 11 11 DC C1' C 83.607 0.000 1 118 11 11 DC C3' C 75.108 0.000 1 119 11 11 DC C4' C 83.442 0.000 1 120 11 11 DC C5 C 95.960 0.000 1 121 11 11 DC C6 C 141.070 0.000 1 122 11 11 DC P P -1.182 0.002 1 123 12 12 DG H1' H 6.147 0.000 1 124 12 12 DG H3' H 4.671 0.000 1 125 12 12 DG H4' H 4.181 0.002 1 126 12 12 DG H8 H 7.930 0.000 1 127 12 12 DG C1' C 82.043 0.000 1 128 12 12 DG C3' C 70.708 0.000 1 129 12 12 DG C4' C 85.355 0.000 1 130 12 12 DG C8 C 136.201 0.000 1 131 12 12 DG P P -0.951 0.000 1 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' '2D 1H-31P COSY' 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 5.746 0.000 1 2 13 1 DCZ H3' H 4.727 0.002 1 3 13 1 DCZ H4' H 4.070 0.000 1 4 13 1 DCZ H5 H 5.912 0.000 1 5 13 1 DCZ H6 H 7.643 0.000 1 6 13 1 DCZ C1' C 85.295 0.000 1 7 13 1 DCZ C3' C 75.093 0.000 1 8 13 1 DCZ C4' C 85.536 0.000 1 9 13 1 DCZ C5 C 96.847 0.000 1 10 13 1 DCZ C6 C 140.555 0.000 1 11 14 2 DG H3' H 5.049 0.002 1 12 14 2 DG H4' H 4.371 0.002 1 13 14 2 DG H8 H 8.010 0.000 1 14 14 2 DG C3' C 77.183 0.000 1 15 14 2 DG C4' C 84.710 0.000 1 16 14 2 DG C8 C 136.826 0.000 1 17 14 2 DG P P -1.087 0.001 1 18 15 3 DA H1' H 6.321 0.000 1 19 15 3 DA H2 H 7.894 0.000 1 20 15 3 DA H3' H 5.109 0.002 1 21 15 3 DA H4' H 4.511 0.001 1 22 15 3 DA H8 H 8.319 0.000 1 23 15 3 DA C1' C 82.196 0.000 1 24 15 3 DA C2 C 152.312 0.000 1 25 15 3 DA C3' C 77.060 0.000 1 26 15 3 DA C4' C 84.911 0.000 1 27 15 3 DA C8 C 138.562 0.000 1 28 15 3 DA P P -1.165 0.001 1 29 16 4 DT H1' H 5.618 0.000 1 30 16 4 DT H3' H 4.926 0.000 1 31 16 4 DT H4' H 4.142 0.002 1 32 16 4 DT H6 H 7.277 0.000 1 33 16 4 DT H71 H 1.522 0.000 1 34 16 4 DT H72 H 1.522 0.000 1 35 16 4 DT H73 H 1.522 0.000 1 36 16 4 DT C1' C 82.401 0.000 1 37 16 4 DT C3' C 73.218 0.000 1 38 16 4 DT C4' C 82.187 0.000 1 39 16 4 DT C6 C 136.158 0.000 1 40 16 4 DT C7 C 11.362 0.000 1 41 16 4 DT P P -1.340 0.001 1 42 17 5 DG H1' H 5.787 0.000 1 43 17 5 DG H3' H 5.001 0.002 1 44 17 5 DG H4' H 4.269 0.000 1 45 17 5 DG H8 H 8.011 0.000 1 46 17 5 DG C1' C 82.655 0.000 1 47 17 5 DG C3' C 78.283 0.000 1 48 17 5 DG C8 C 135.355 0.000 1 49 17 5 DG P P -0.477 0.002 1 50 18 6 DT H1' H 5.201 0.000 1 51 18 6 DT H3' H 4.630 0.000 1 52 18 6 DT H4' H 2.058 0.002 1 53 18 6 DT H6 H 6.993 0.000 1 54 18 6 DT H71 H 1.451 0.000 1 55 18 6 DT H72 H 1.451 0.000 1 56 18 6 DT H73 H 1.451 0.000 1 57 18 6 DT C1' C 81.898 0.000 1 58 18 6 DT C3' C 73.879 0.000 1 59 18 6 DT C4' C 81.499 0.000 1 60 18 6 DT C6 C 136.395 0.000 1 61 18 6 DT C7 C 12.160 0.000 1 62 18 6 DT P P -1.532 0.000 1 63 19 7 DA H1' H 5.516 0.000 1 64 19 7 DA H2 H 8.023 0.000 1 65 19 7 DA H3' H 4.668 0.002 1 66 19 7 DA H4' H 2.614 0.002 1 67 19 7 DA H8 H 8.141 0.000 1 68 19 7 DA C1' C 81.282 0.000 1 69 19 7 DA C2 C 152.379 0.000 1 70 19 7 DA C3' C 75.542 0.000 1 71 19 7 DA C4' C 82.678 0.000 1 72 19 7 DA C8 C 139.652 0.000 1 73 19 7 DA P P -1.622 0.002 1 74 20 8 DC H1' H 5.326 0.000 1 75 20 8 DC H3' H 4.541 0.000 1 76 20 8 DC H4' H 2.235 0.001 1 77 20 8 DC H5 H 5.276 0.000 1 78 20 8 DC H6 H 6.869 0.000 1 79 20 8 DC C1' C 81.563 0.000 1 80 20 8 DC C3' C 72.895 0.000 1 81 20 8 DC C4' C 80.814 0.000 1 82 20 8 DC C5 C 96.125 0.000 1 83 20 8 DC C6 C 139.552 0.000 1 84 20 8 DC P P -1.950 0.002 1 85 21 9 DA H1' H 5.491 0.000 1 86 21 9 DA H2 H 7.706 0.000 1 87 21 9 DA H3' H 4.638 0.000 1 88 21 9 DA H4' H 2.840 0.001 1 89 21 9 DA H8 H 8.283 0.000 1 90 21 9 DA C1' C 80.560 0.000 1 91 21 9 DA C2 C 150.876 0.000 1 92 21 9 DA C3' C 74.441 0.000 1 93 21 9 DA C4' C 82.484 0.000 1 94 21 9 DA C8 C 139.325 0.000 1 95 21 9 DA P P -1.927 0.000 1 96 22 10 DT H1' H 5.729 0.000 1 97 22 10 DT H3' H 4.777 0.001 1 98 22 10 DT H4' H 3.762 0.000 1 99 22 10 DT H6 H 6.959 0.000 1 100 22 10 DT H71 H 1.369 0.000 1 101 22 10 DT H72 H 1.369 0.000 1 102 22 10 DT H73 H 1.369 0.000 1 103 22 10 DT C1' C 81.422 0.000 1 104 22 10 DT C3' C 73.536 0.000 1 105 22 10 DT C4' C 82.081 0.000 1 106 22 10 DT C6 C 135.862 0.000 1 107 22 10 DT C7 C 11.297 0.000 1 108 22 10 DT P P -2.074 0.000 1 109 23 11 DC H1' H 5.487 0.000 1 110 23 11 DC H3' H 4.814 0.000 1 111 23 11 DC H4' H 4.119 0.002 1 112 23 11 DC H5 H 5.650 0.000 1 113 23 11 DC H6 H 7.461 0.000 1 114 23 11 DC C1' C 84.073 0.000 1 115 23 11 DC C3' C 73.923 0.000 1 116 23 11 DC C4' C 82.792 0.000 1 117 23 11 DC C5 C 96.148 0.000 1 118 23 11 DC C6 C 141.177 0.000 1 119 23 11 DC P P -1.349 0.001 1 120 24 12 DG H1' H 6.170 0.000 1 121 24 12 DG H3' H 4.681 0.000 1 122 24 12 DG H4' H 4.158 0.000 1 123 24 12 DG H8 H 7.938 0.000 1 124 24 12 DG C1' C 82.256 0.000 1 125 24 12 DG C3' C 70.904 0.000 1 126 24 12 DG C4' C 85.359 0.000 1 127 24 12 DG C8 C 136.505 0.000 1 128 24 12 DG P P -0.508 0.000 1 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' '2D 1H-31P COSY' 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 9TK H83 H 7.179 0.000 1 2 101 1 9TK H84 H 7.056 0.000 1 3 101 1 9TK H881 H 3.963 0.000 1 4 101 1 9TK C83 C 130.158 0.000 1 5 101 1 9TK C84 C 124.398 0.000 1 6 101 1 9TK C88 C 35.552 0.000 1 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' '2D 1H-31P COSY' 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 6.037 0.000 1 2 102 1 PYB HB H 7.566 0.000 1 3 102 1 PYB HD1 H 3.902 0.000 1 4 102 1 PYB CB1 C 104.252 0.000 1 5 102 1 PYB CB C 120.723 0.000 1 6 102 1 PYB CD C 37.557 0.000 1 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' '2D 1H-31P COSY' 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 6.230 0.000 1 2 103 1 PYB HB H 7.614 0.000 1 3 103 1 PYB HD1 H 3.782 0.000 1 4 103 1 PYB CB1 C 102.713 0.000 1 5 103 1 PYB CB C 122.041 0.000 1 6 103 1 PYB CD C 37.140 0.000 1 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' '2D 1H-31P COSY' 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 6.451 0.000 1 2 104 1 PYB HD1 H 3.562 0.000 1 3 104 1 PYB CB1 C 105.278 0.000 1 4 104 1 PYB CD C 36.254 0.000 1 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' '2D 1H-31P COSY' 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 HD1 H 3.945 0.000 1 2 106 1 IMT CD C 36.371 0.000 1 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' '2D 1H-31P COSY' 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 6.191 0.000 1 2 107 1 PYB HD1 H 3.864 0.000 1 3 107 1 PYB CB1 C 104.258 0.000 1 4 107 1 PYB CD C 37.845 0.000 1 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' '2D 1H-31P COSY' 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 6.336 0.000 1 2 108 1 PYB HB H 7.530 0.000 1 3 108 1 PYB HD1 H 3.710 0.000 1 4 108 1 PYB CB1 C 102.543 0.000 1 5 108 1 PYB CB C 121.670 0.000 1 6 108 1 PYB CD C 37.075 0.000 1 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' '2D 1H-31P COSY' 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 7.110 0.000 1 3 109 1 PYB HD1 H 3.615 0.000 1 4 109 1 PYB CB1 C 106.588 0.000 1 5 109 1 PYB CD C 36.201 0.000 1 stop_ save_