data_34086 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a human G-Quadruplex hybrid-2 form in complex with a Gold-ligand ; _BMRB_accession_number 34086 _BMRB_flat_file_name bmr34086.str _Entry_type original _Submission_date 2017-01-16 _Accession_date 2017-01-16 _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 Wirmer-Bartoschek J. . . 2 Jonker H. R.A. . 3 Bendel L. E. . 4 Gruen T. . . 5 Bazzicalupi C. . . 6 Messori L. . . 7 Gratteri P. . . 8 Schwalbe H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 274 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-27 update BMRB 'update entry citation' 2017-05-25 original author 'original release' stop_ _Original_release_date 2017-05-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR Structure of a Ligand/Hybrid-2-G-Quadruplex Complex Reveals Rearrangements that Affect Ligand Binding. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28524432 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wirmer-Bartoschek J. . . 2 Bendel L. E. . 3 Jonker H. R.A. . 4 Grun J. T. . 5 Papi F. . . 6 Bazzicalupi C. . . 7 Messori L. . . 8 Gratteri P. . . 9 Schwalbe H. . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume 56 _Journal_issue 25 _Journal_ASTM ACIEAY _Journal_ISSN 1521-3773 _Journal_CSD 0179 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7102 _Page_last 7106 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DNA (26-MER)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'entity_2, 1' $entity_K 'entity_2, 2' $entity_K entity_3 $entity_AUZ stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common entity_1 _Molecular_mass 8200.269 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; TTAGGGTTAGGGTTAGGGTT AGGGTT ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DT 3 DA 4 DG 5 DG 6 DG 7 DT 8 DT 9 DA 10 DG 11 DG 12 DG 13 DT 14 DT 15 DA 16 DG 17 DG 18 DG 19 DT 20 DT 21 DA 22 DG 23 DG 24 DG 25 DT 26 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_K _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_K (POTASSIUM ION)" _BMRB_code K _PDB_code K _Molecular_mass 39.098 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons K K K . 1 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_AUZ _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_AUZ (bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii))" _BMRB_code AUZ _PDB_code AUZ _Molecular_mass 794.406 _Mol_charge 4 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C11 C11 C . 0 . ? C12 C12 C . 0 . ? C14 C14 C . 0 . ? C13 C13 C . 0 . ? N11 N11 N . 1 . ? C21 C21 C . 0 . ? C31 C31 C . 0 . ? C41 C41 C . 0 . ? C51 C51 C . 0 . ? C61 C61 C . 0 . ? N12 N12 N . 1 . ? C22 C22 C . 0 . ? C32 C32 C . 0 . ? C42 C42 C . 0 . ? C52 C52 C . 0 . ? C62 C62 C . 0 . ? N14 N14 N . 1 . ? C24 C24 C . 0 . ? C34 C34 C . 0 . ? C44 C44 C . 0 . ? C54 C54 C . 0 . ? C64 C64 C . 0 . ? N13 N13 N . 1 . ? C23 C23 C . 0 . ? C33 C33 C . 0 . ? C43 C43 C . 0 . ? C63 C63 C . 0 . ? AU1 AU1 AU . 0 . ? AU2 AU2 AU . 0 . ? O2 O2 O . 0 . ? O1 O1 O . 0 . ? C53 C53 C . 0 . ? H21 H21 H . 0 . ? H31 H31 H . 0 . ? H41 H41 H . 0 . ? H613 H613 H . 0 . ? H611 H611 H . 0 . ? H612 H612 H . 0 . ? H22 H22 H . 0 . ? H32 H32 H . 0 . ? H42 H42 H . 0 . ? H623 H623 H . 0 . ? H622 H622 H . 0 . ? H621 H621 H . 0 . ? H24 H24 H . 0 . ? H34 H34 H . 0 . ? H44 H44 H . 0 . ? H643 H643 H . 0 . ? H641 H641 H . 0 . ? H642 H642 H . 0 . ? H23 H23 H . 0 . ? H33 H33 H . 0 . ? H43 H43 H . 0 . ? H633 H633 H . 0 . ? H631 H631 H . 0 . ? H632 H632 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 DOUB C32 C42 ? ? SING C32 C22 ? ? SING C42 C52 ? ? DOUB C22 C12 ? ? DOUB C41 C31 ? ? SING C41 C51 ? ? SING C52 C51 ? ? DOUB C52 N12 ? ? SING C12 N12 ? ? SING C12 C62 ? ? SING C31 C21 ? ? DOUB C51 N11 ? ? SING N12 AU1 ? ? DOUB C21 C11 ? ? SING N11 C11 ? ? SING N11 AU1 ? ? SING C11 C61 ? ? SING AU1 O2 ? ? SING AU1 O1 ? ? SING O2 AU2 ? ? SING C64 C14 ? ? SING O1 AU2 ? ? SING AU2 N14 ? ? SING AU2 N13 ? ? SING C14 N14 ? ? DOUB C14 C24 ? ? DOUB N14 C54 ? ? SING C24 C34 ? ? SING C63 C13 ? ? SING N13 C13 ? ? DOUB N13 C53 ? ? SING C54 C53 ? ? SING C54 C44 ? ? DOUB C34 C44 ? ? DOUB C13 C23 ? ? SING C53 C43 ? ? SING C23 C33 ? ? DOUB C43 C33 ? ? SING C21 H21 ? ? SING C31 H31 ? ? SING C41 H41 ? ? SING C61 H613 ? ? SING C61 H611 ? ? SING C61 H612 ? ? SING C22 H22 ? ? SING C32 H32 ? ? SING C42 H42 ? ? SING C62 H623 ? ? SING C62 H622 ? ? SING C62 H621 ? ? SING C24 H24 ? ? SING C34 H34 ? ? SING C44 H44 ? ? SING C64 H643 ? ? SING C64 H641 ? ? SING C64 H642 ? ? SING C23 H23 ? ? SING C33 H33 ? ? SING C43 H43 ? ? SING C63 H633 ? ? SING C63 H631 ? ? SING C63 H632 ? ? 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 mM DNA 26mer, 70 mM potassium chloride, 25 mM KPi, 0.3 mM DSS, 1.3 mM Auoxo6, 93% H2O/ 7%DMSO-d6.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling Auoxo6 1.3 mM 'natural abundance' $entity_1 1 mM 'natural abundance' DSS 0.3 mM 'natural abundance' KPi 25 mM 'natural abundance' 'potassium chloride' 70 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM DNA 26mer, 70 mM potassium chloride, 25 mM KPi, 0.3 mM DSS, 1.3 mM Auoxo6, 93% D2O / 7% DMSO-d6.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling Auoxo6 1.3 mM 'natural abundance' $entity_1 1 mM 'natural abundance' DSS 0.3 mM 'natural abundance' KPi 25 mM 'natural abundance' 'potassium chloride' 70 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version '1.2 HJ development version' loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address 'Goddard and Kneller' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVIII _Field_strength 600 _Details cryoprobe save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV700 _Field_strength 700 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_2 save_ save_2D_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _Sample_label $sample_1 save_ save_2D_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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' 95 . mM pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 95 . mM pH 7 . 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 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 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 NOESY' '2D COSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 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 _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 DT H1' H 5.89 0.02 1 2 1 1 DT H2' H 1.99 0.02 2 3 1 1 DT H2'' H 2.28 0.02 2 4 1 1 DT H3' H 4.57 0.02 1 5 1 1 DT H4' H 3.93 0.02 1 6 1 1 DT H5' H 3.74 0.02 2 7 1 1 DT H5'' H 3.58 0.02 2 8 1 1 DT H6 H 7.35 0.02 1 9 1 1 DT H71 H 1.57 0.02 1 10 1 1 DT H72 H 1.57 0.02 1 11 1 1 DT H73 H 1.57 0.02 1 12 2 2 DT H1' H 5.63 0.02 1 13 2 2 DT H2' H 1.70 0.02 2 14 2 2 DT H2'' H 1.99 0.02 2 15 2 2 DT H3' H 4.62 0.02 1 16 2 2 DT H4' H 3.97 0.02 1 17 2 2 DT H5' H 3.78 0.02 2 18 2 2 DT H5'' H 3.74 0.02 2 19 2 2 DT H6 H 7.20 0.02 1 20 2 2 DT H71 H 1.64 0.02 1 21 2 2 DT H72 H 1.64 0.02 1 22 2 2 DT H73 H 1.64 0.02 1 23 3 3 DA H1' H 5.66 0.02 1 24 3 3 DA H2 H 7.80 0.02 1 25 3 3 DA H2' H 2.73 0.02 2 26 3 3 DA H2'' H 2.62 0.02 2 27 3 3 DA H3' H 4.99 0.02 1 28 3 3 DA H4' H 4.28 0.02 1 29 3 3 DA H8 H 7.97 0.02 1 30 4 4 DG H1 H 11.61 0.02 1 31 4 4 DG H1' H 6.01 0.02 1 32 4 4 DG H2' H 3.48 0.02 2 33 4 4 DG H2'' H 2.95 0.02 2 34 4 4 DG H3' H 4.89 0.02 1 35 4 4 DG H4' H 4.62 0.02 1 36 4 4 DG H5' H 4.44 0.02 2 37 4 4 DG H5'' H 4.28 0.02 2 38 4 4 DG H8 H 7.34 0.02 1 39 5 5 DG H1 H 11.84 0.02 1 40 5 5 DG H1' H 5.63 0.02 1 41 5 5 DG H2' H 2.51 0.02 2 42 5 5 DG H2'' H 2.62 0.02 2 43 5 5 DG H3' H 5.03 0.02 1 44 5 5 DG H4' H 4.28 0.02 1 45 5 5 DG H5' H 4.35 0.02 2 46 5 5 DG H5'' H 4.24 0.02 2 47 5 5 DG H8 H 7.92 0.02 1 48 6 6 DG H1 H 10.94 0.02 1 49 6 6 DG H1' H 6.01 0.02 1 50 6 6 DG H2' H 2.41 0.02 2 51 6 6 DG H2'' H 2.33 0.02 2 52 6 6 DG H3' H 4.98 0.02 1 53 6 6 DG H4' H 4.42 0.02 1 54 6 6 DG H5' H 4.21 0.02 2 55 6 6 DG H5'' H 4.08 0.02 2 56 6 6 DG H8 H 7.76 0.02 1 57 7 7 DT H1' H 6.27 0.02 1 58 7 7 DT H2' H 2.25 0.02 2 59 7 7 DT H2'' H 2.49 0.02 2 60 7 7 DT H3' H 4.61 0.02 1 61 7 7 DT H4' H 4.35 0.02 1 62 7 7 DT H5' H 4.09 0.02 2 63 7 7 DT H5'' H 4.05 0.02 2 64 7 7 DT H6 H 7.67 0.02 1 65 7 7 DT H71 H 1.86 0.02 1 66 7 7 DT H72 H 1.86 0.02 1 67 7 7 DT H73 H 1.86 0.02 1 68 8 8 DT H1' H 5.76 0.02 1 69 8 8 DT H2' H 1.96 0.02 2 70 8 8 DT H2'' H 2.16 0.02 2 71 8 8 DT H3' H 4.61 0.02 1 72 8 8 DT H4' H 4.05 0.02 1 73 8 8 DT H5' H 3.97 0.02 2 74 8 8 DT H5'' H 3.93 0.02 2 75 8 8 DT H6 H 7.43 0.02 1 76 8 8 DT H71 H 1.77 0.02 1 77 8 8 DT H72 H 1.77 0.02 1 78 8 8 DT H73 H 1.77 0.02 1 79 9 9 DA H1' H 5.59 0.02 1 80 9 9 DA H2 H 7.55 0.02 1 81 9 9 DA H2' H 1.95 0.02 2 82 9 9 DA H2'' H 2.44 0.02 2 83 9 9 DA H3' H 4.66 0.02 1 84 9 9 DA H4' H 4.26 0.02 1 85 9 9 DA H5' H 3.63 0.02 2 86 9 9 DA H5'' H 3.14 0.02 2 87 9 9 DA H8 H 7.71 0.02 1 88 10 10 DG H1 H 11.08 0.02 1 89 10 10 DG H1' H 6.08 0.02 1 90 10 10 DG H2' H 3.72 0.02 2 91 10 10 DG H2'' H 3.14 0.02 2 92 10 10 DG H3' H 4.85 0.02 1 93 10 10 DG H4' H 4.54 0.02 1 94 10 10 DG H5' H 4.45 0.02 2 95 10 10 DG H5'' H 4.10 0.02 2 96 10 10 DG H8 H 7.26 0.02 1 97 11 11 DG H1 H 11.15 0.02 1 98 11 11 DG H1' H 5.83 0.02 1 99 11 11 DG H2' H 2.55 0.02 2 100 11 11 DG H2'' H 2.38 0.02 2 101 11 11 DG H3' H 5.07 0.02 1 102 11 11 DG H4' H 4.25 0.02 1 103 11 11 DG H5' H 4.33 0.02 2 104 11 11 DG H5'' H 4.24 0.02 2 105 11 11 DG H8 H 7.42 0.02 1 106 12 12 DG H1 H 11.79 0.02 1 107 12 12 DG H1' H 6.04 0.02 1 108 12 12 DG H2' H 2.72 0.02 2 109 12 12 DG H2'' H 2.54 0.02 2 110 12 12 DG H3' H 5.14 0.02 1 111 12 12 DG H4' H 4.48 0.02 1 112 12 12 DG H5' H 4.17 0.02 2 113 12 12 DG H5'' H 4.24 0.02 2 114 12 12 DG H8 H 8.20 0.02 1 115 13 13 DT H1' H 6.24 0.02 1 116 13 13 DT H2' H 2.35 0.02 2 117 13 13 DT H2'' H 2.63 0.02 2 118 13 13 DT H3' H 4.94 0.02 1 119 13 13 DT H4' H 4.45 0.02 1 120 13 13 DT H5' H 4.28 0.02 2 121 13 13 DT H5'' H 4.17 0.02 2 122 13 13 DT H6 H 7.78 0.02 1 123 13 13 DT H71 H 1.95 0.02 1 124 13 13 DT H72 H 1.95 0.02 1 125 13 13 DT H73 H 1.95 0.02 2 126 14 14 DT H1' H 5.87 0.02 1 127 14 14 DT H2' H 1.63 0.02 2 128 14 14 DT H2'' H 2.15 0.02 2 129 14 14 DT H3' H 4.79 0.02 1 130 14 14 DT H4' H 4.38 0.02 1 131 14 14 DT H5' H 4.24 0.02 2 132 14 14 DT H5'' H 4.06 0.02 2 133 14 14 DT H6 H 7.55 0.02 1 134 14 14 DT H71 H 1.70 0.02 1 135 14 14 DT H72 H 1.70 0.02 1 136 14 14 DT H73 H 1.70 0.02 1 137 15 15 DA H1' H 5.63 0.02 1 138 15 15 DA H2 H 7.69 0.02 1 139 15 15 DA H2' H 2.55 0.02 2 140 15 15 DA H2'' H 2.61 0.02 2 141 15 15 DA H3' H 5.02 0.02 1 142 15 15 DA H4' H 4.32 0.02 1 143 15 15 DA H5' H 4.09 0.02 2 144 15 15 DA H5'' H 3.98 0.02 2 145 15 15 DA H8 H 8.02 0.02 1 146 16 16 DG H1 H 10.99 0.02 1 147 16 16 DG H1' H 5.97 0.02 1 148 16 16 DG H2' H 3.52 0.02 2 149 16 16 DG H2'' H 2.94 0.02 2 150 16 16 DG H3' H 4.88 0.02 1 151 16 16 DG H4' H 4.65 0.02 1 152 16 16 DG H5' H 4.47 0.02 2 153 16 16 DG H5'' H 4.34 0.02 2 154 16 16 DG H8 H 7.10 0.02 1 155 17 17 DG H1 H 11.42 0.02 1 156 17 17 DG H1' H 5.75 0.02 1 157 17 17 DG H2' H 2.32 0.02 2 158 17 17 DG H2'' H 2.69 0.02 2 159 17 17 DG H3' H 4.91 0.02 1 160 17 17 DG H4' H 4.22 0.02 1 161 17 17 DG H5' H 4.39 0.02 2 162 17 17 DG H5'' H 4.23 0.02 2 163 17 17 DG H8 H 7.64 0.02 1 164 18 18 DG H1 H 10.71 0.02 1 165 18 18 DG H1' H 6.24 0.02 1 166 18 18 DG H2' H 2.25 0.02 2 167 18 18 DG H2'' H 2.54 0.02 2 168 18 18 DG H3' H 4.99 0.02 1 169 18 18 DG H4' H 4.28 0.02 1 170 18 18 DG H5' H 3.97 0.02 2 171 18 18 DG H5'' H 3.89 0.02 2 172 18 18 DG H8 H 7.69 0.02 1 173 19 19 DT H1' H 6.37 0.02 1 174 19 19 DT H2' H 2.45 0.02 2 175 19 19 DT H2'' H 2.54 0.02 2 176 19 19 DT H3' H 4.81 0.02 1 177 19 19 DT H4' H 4.36 0.02 1 178 19 19 DT H5' H 4.12 0.02 2 179 19 19 DT H5'' H 4.05 0.02 2 180 19 19 DT H6 H 7.73 0.02 1 181 19 19 DT H71 H 1.96 0.02 1 182 19 19 DT H72 H 1.96 0.02 1 183 19 19 DT H73 H 1.96 0.02 1 184 20 20 DT H1' H 6.24 0.02 1 185 20 20 DT H2' H 2.16 0.02 2 186 20 20 DT H2'' H 2.47 0.02 2 187 20 20 DT H3' H 4.90 0.02 1 188 20 20 DT H4' H 4.31 0.02 1 189 20 20 DT H5' H 4.23 0.02 2 190 20 20 DT H5'' H 4.13 0.02 2 191 20 20 DT H6 H 7.67 0.02 1 192 20 20 DT H71 H 2.02 0.02 1 193 20 20 DT H72 H 2.02 0.02 1 194 20 20 DT H73 H 2.02 0.02 1 195 21 21 DA H1' H 6.58 0.02 1 196 21 21 DA H2 H 8.31 0.02 1 197 21 21 DA H2' H 3.06 0.02 2 198 21 21 DA H2'' H 2.86 0.02 2 199 21 21 DA H3' H 5.17 0.02 1 200 21 21 DA H4' H 4.55 0.02 1 201 21 21 DA H5' H 4.22 0.02 2 202 21 21 DA H5'' H 4.18 0.02 2 203 21 21 DA H8 H 8.50 0.02 1 204 22 22 DG H1 H 11.63 0.02 1 205 22 22 DG H1' H 5.84 0.02 1 206 22 22 DG H2' H 3.32 0.02 2 207 22 22 DG H2'' H 2.93 0.02 2 208 22 22 DG H3' H 4.98 0.02 1 209 22 22 DG H4' H 4.45 0.02 1 210 22 22 DG H5' H 4.26 0.02 2 211 22 22 DG H5'' H 4.19 0.02 2 212 22 22 DG H8 H 6.95 0.02 1 213 23 23 DG H1 H 11.46 0.02 1 214 23 23 DG H1' H 5.70 0.02 1 215 23 23 DG H2' H 2.58 0.02 2 216 23 23 DG H2'' H 2.62 0.02 2 217 23 23 DG H3' H 5.04 0.02 1 218 23 23 DG H4' H 4.33 0.02 1 219 23 23 DG H8 H 7.91 0.02 1 220 24 24 DG H1 H 11.28 0.02 1 221 24 24 DG H1' H 6.18 0.02 1 222 24 24 DG H2' H 2.50 0.02 2 223 24 24 DG H2'' H 2.75 0.02 2 224 24 24 DG H3' H 4.92 0.02 1 225 24 24 DG H4' H 4.47 0.02 1 226 24 24 DG H5' H 4.12 0.02 2 227 24 24 DG H5'' H 4.24 0.02 2 228 24 24 DG H8 H 7.75 0.02 1 229 25 25 DT H1' H 6.07 0.02 1 230 25 25 DT H2' H 2.10 0.02 2 231 25 25 DT H2'' H 2.37 0.02 2 232 25 25 DT H3' H 4.77 0.02 1 233 25 25 DT H4' H 4.23 0.02 1 234 25 25 DT H5' H 4.30 0.02 2 235 25 25 DT H5'' H 4.11 0.02 2 236 25 25 DT H6 H 7.28 0.02 1 237 25 25 DT H71 H 1.48 0.02 1 238 25 25 DT H72 H 1.48 0.02 1 239 25 25 DT H73 H 1.48 0.02 1 240 26 26 DT H1' H 5.82 0.02 1 241 26 26 DT H2' H 2.07 0.02 2 242 26 26 DT H2'' H 2.18 0.02 2 243 26 26 DT H3' H 4.41 0.02 1 244 26 26 DT H4' H 3.88 0.02 1 245 26 26 DT H5' H 4.06 0.02 2 246 26 26 DT H5'' H 3.97 0.02 2 247 26 26 DT H6 H 7.33 0.02 1 248 26 26 DT H71 H 1.57 0.02 1 249 26 26 DT H72 H 1.57 0.02 1 250 26 26 DT H73 H 1.57 0.02 1 stop_ save_ save_assigned_chemical_shifts_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D COSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 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 _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 AUZ H21 H 6.99 0.02 4 2 103 1 AUZ H22 H 7.00 0.02 4 3 103 1 AUZ H23 H 7.00 0.02 4 4 103 1 AUZ H24 H 6.99 0.02 4 5 103 1 AUZ H31 H 8.01 0.02 4 6 103 1 AUZ H32 H 7.91 0.02 4 7 103 1 AUZ H33 H 7.91 0.02 4 8 103 1 AUZ H34 H 8.01 0.02 4 9 103 1 AUZ H41 H 7.83 0.02 4 10 103 1 AUZ H42 H 7.83 0.02 4 11 103 1 AUZ H43 H 7.83 0.02 4 12 103 1 AUZ H44 H 7.83 0.02 4 13 103 1 AUZ H611 H 1.94 0.02 4 14 103 1 AUZ H612 H 1.94 0.02 4 15 103 1 AUZ H613 H 1.94 0.02 4 16 103 1 AUZ H621 H 2.20 0.02 4 17 103 1 AUZ H622 H 2.20 0.02 4 18 103 1 AUZ H623 H 2.20 0.02 4 19 103 1 AUZ H631 H 2.20 0.02 4 20 103 1 AUZ H632 H 2.20 0.02 4 21 103 1 AUZ H633 H 2.20 0.02 4 22 103 1 AUZ H641 H 1.94 0.02 4 23 103 1 AUZ H642 H 1.94 0.02 4 24 103 1 AUZ H643 H 1.94 0.02 4 stop_ save_