data_30402 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hybrid-2 form Human Telomeric G Quadruplex in Complex with Epiberberine ; _BMRB_accession_number 30402 _BMRB_flat_file_name bmr30402.str _Entry_type original _Submission_date 2018-02-07 _Accession_date 2018-02-07 _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 Lin C. . . 2 Yang D. Z. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 285 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-07 update BMRB 'update entry citation' 2018-06-21 original author 'original release' stop_ _Original_release_date 2018-06-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular Recognition of the Hybrid-2 Human Telomeric G-quadruplex by Epiberberine: Insights into Conversion of Telomeric G-quadruplex Structures. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29888501 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lin C. . . 2 Wu G. . . 3 Wang K. . . 4 Onel B. . . 5 Sakai S. . . 6 Shao Y. . . 7 Yang D. . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume 57 _Journal_issue 34 _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 10888 _Page_last 10893 _Year 2018 _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 $entity_EWV 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_EWV _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_EWV (Epiberberine)" _BMRB_code EWV _PDB_code EWV _Molecular_mass 336.361 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C13 C13 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C12 C12 C . 0 . ? C10 C10 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C3 C3 C . 0 . ? O2 O2 O . 0 . ? CB CB C . 0 . ? C4 C4 C . 0 . ? N7 N7 N . 1 . ? C8 C8 C . 0 . ? C17 C17 C . 0 . ? C9 C9 C . 0 . ? O3 O3 O . 0 . ? CC CC C . 0 . ? O4 O4 O . 0 . ? C11 C11 C . 0 . ? C18 C18 C . 0 . ? C14 C14 C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? O1 O1 O . 0 . ? CA CA C . 0 . ? 3H1 3H1 H . 0 . ? 2H1 2H1 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HB1 HB1 H . 0 . ? H4 H4 H . 0 . ? H8 H8 H . 0 . ? HC2 HC2 H . 0 . ? HC1 HC1 H . 0 . ? 1H1 1H1 H . 0 . ? H1 H1 H . 0 . ? HA2 HA2 H . 0 . ? HA1 HA1 H . 0 . ? HA3 HA3 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 CA O1 ? ? SING O1 C2 ? ? DOUB C12 C11 ? ? SING C12 C18 ? ? SING C11 C10 ? ? DOUB C2 C1 ? ? SING C2 C3 ? ? SING C1 C15 ? ? DOUB C13 C18 ? ? SING C13 C14 ? ? SING C18 C17 ? ? SING C10 O4 ? ? DOUB C10 C9 ? ? SING O4 CC ? ? SING O2 C3 ? ? SING O2 CB ? ? DOUB C3 C4 ? ? SING C15 C14 ? ? DOUB C15 C16 ? ? DOUB C14 N7 ? ? SING C17 C9 ? ? DOUB C17 C8 ? ? SING C9 O3 ? ? SING CC O3 ? ? SING C4 C16 ? ? SING C16 C5 ? ? SING N7 C8 ? ? SING N7 C6 ? ? SING C5 C6 ? ? SING C13 3H1 ? ? SING C12 2H1 ? ? SING C5 H71 ? ? SING C5 H72 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CB HB1 ? ? SING C4 H4 ? ? SING C8 H8 ? ? SING CC HC2 ? ? SING CC HC1 ? ? SING C11 1H1 ? ? SING C1 H1 ? ? SING CA HA2 ? ? SING CA HA1 ? ? SING CA HA3 ? ? 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 '880 uM DNA (26-MER), 880 uM epiberberine, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 880 uM 'natural abundance' $entity_EWV 880 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name InsightII _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 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_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7 . 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' 100 . mM pH 7 . pH pressure 1 . atm temperature 288 . 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 water H 1 protons ppm 4.78 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 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 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 5.738 0.003 . 2 1 1 DT H2' H 1.582 0.005 . 3 1 1 DT H2'' H 2.035 0.003 . 4 1 1 DT H3' H 4.298 0.001 . 5 1 1 DT H4' H 3.822 0.003 . 6 1 1 DT H5' H 4.149 0.002 . 7 1 1 DT H5'' H 4.149 0.002 . 8 1 1 DT H6 H 7.142 0.003 . 9 1 1 DT H71 H 1.521 0.003 . 10 1 1 DT H72 H 1.521 0.003 . 11 1 1 DT H73 H 1.521 0.003 . 12 2 2 DT H1' H 5.745 0.003 . 13 2 2 DT H2' H 2.061 0.003 . 14 2 2 DT H2'' H 2.134 0.004 . 15 2 2 DT H3' H 4.621 0.001 . 16 2 2 DT H4' H 3.906 0.005 . 17 2 2 DT H5' H 3.649 0.001 . 18 2 2 DT H5'' H 3.740 0.002 . 19 2 2 DT H6 H 7.131 0.002 . 20 2 2 DT H71 H 0.848 0.002 . 21 2 2 DT H72 H 0.848 0.002 . 22 2 2 DT H73 H 0.848 0.002 . 23 3 3 DA H1' H 6.405 0.002 . 24 3 3 DA H2 H 7.955 0.004 . 25 3 3 DA H2' H 1.838 0.003 . 26 3 3 DA H2'' H 2.460 0.004 . 27 3 3 DA H3' H 4.822 0.001 . 28 3 3 DA H4' H 4.026 0.005 . 29 3 3 DA H5' H 4.351 0.000 . 30 3 3 DA H5'' H 4.351 0.000 . 31 3 3 DA H8 H 7.958 0.003 . 32 3 3 DA H61 H 7.299 0.003 . 33 3 3 DA H62 H 8.002 0.001 . 34 4 4 DG H1 H 11.693 0.001 . 35 4 4 DG H1' H 6.055 0.003 . 36 4 4 DG H2' H 3.344 0.004 . 37 4 4 DG H2'' H 3.002 0.002 . 38 4 4 DG H3' H 4.871 0.005 . 39 4 4 DG H4' H 4.296 0.004 . 40 4 4 DG H5' H 4.194 0.000 . 41 4 4 DG H5'' H 4.261 0.000 . 42 4 4 DG H8 H 7.511 0.004 . 43 5 5 DG H1 H 11.607 0.000 . 44 5 5 DG H1' H 5.676 0.002 . 45 5 5 DG H2' H 2.367 0.004 . 46 5 5 DG H2'' H 2.588 0.002 . 47 5 5 DG H3' H 5.005 0.000 . 48 5 5 DG H4' H 4.286 0.002 . 49 5 5 DG H5' H 4.100 0.000 . 50 5 5 DG H5'' H 4.188 0.000 . 51 5 5 DG H8 H 7.954 0.002 . 52 6 6 DG H1 H 11.009 0.003 . 53 6 6 DG H1' H 5.958 0.003 . 54 6 6 DG H2' H 2.354 0.003 . 55 6 6 DG H2'' H 2.435 0.003 . 56 6 6 DG H3' H 4.944 0.005 . 57 6 6 DG H4' H 4.369 0.005 . 58 6 6 DG H5' H 4.153 0.000 . 59 6 6 DG H5'' H 4.153 0.000 . 60 6 6 DG H8 H 7.775 0.003 . 61 7 7 DT H1' H 6.146 0.001 . 62 7 7 DT H2' H 2.089 0.001 . 63 7 7 DT H2'' H 2.429 0.000 . 64 7 7 DT H3' H 4.744 0.000 . 65 7 7 DT H4' H 4.262 0.045 . 66 7 7 DT H5' H 4.023 0.000 . 67 7 7 DT H5'' H 4.195 0.000 . 68 7 7 DT H6 H 7.544 0.004 . 69 7 7 DT H71 H 1.767 0.006 . 70 7 7 DT H72 H 1.767 0.006 . 71 7 7 DT H73 H 1.767 0.006 . 72 8 8 DT H1' H 5.646 0.003 . 73 8 8 DT H2' H 1.882 0.004 . 74 8 8 DT H2'' H 2.102 0.001 . 75 8 8 DT H3' H 4.480 0.002 . 76 8 8 DT H4' H 3.948 0.000 . 77 8 8 DT H5' H 3.830 0.000 . 78 8 8 DT H5'' H 3.939 0.000 . 79 8 8 DT H6 H 7.334 0.003 . 80 8 8 DT H71 H 1.681 0.002 . 81 8 8 DT H72 H 1.681 0.002 . 82 8 8 DT H73 H 1.681 0.002 . 83 9 9 DA H1' H 5.690 0.005 . 84 9 9 DA H2 H 7.433 0.003 . 85 9 9 DA H2' H 1.883 0.005 . 86 9 9 DA H2'' H 2.515 0.004 . 87 9 9 DA H3' H 4.826 0.000 . 88 9 9 DA H4' H 4.143 0.004 . 89 9 9 DA H5' H 3.954 0.001 . 90 9 9 DA H5'' H 4.085 0.000 . 91 9 9 DA H8 H 7.645 0.004 . 92 10 10 DG H1 H 11.014 0.003 . 93 10 10 DG H1' H 5.967 0.006 . 94 10 10 DG H2' H 3.598 0.002 . 95 10 10 DG H2'' H 3.029 0.001 . 96 10 10 DG H3' H 4.692 0.043 . 97 10 10 DG H4' H 4.271 0.001 . 98 10 10 DG H5' H 3.965 0.000 . 99 10 10 DG H8 H 7.205 0.002 . 100 11 11 DG H1 H 10.873 0.003 . 101 11 11 DG H1' H 5.702 0.001 . 102 11 11 DG H2' H 2.380 0.001 . 103 11 11 DG H2'' H 2.514 0.000 . 104 11 11 DG H3' H 4.884 0.000 . 105 11 11 DG H4' H 4.119 0.009 . 106 11 11 DG H5' H 4.120 0.000 . 107 11 11 DG H5'' H 4.196 0.000 . 108 11 11 DG H8 H 7.364 0.004 . 109 12 12 DG H1 H 11.520 0.003 . 110 12 12 DG H1' H 5.703 0.003 . 111 12 12 DG H2' H 2.497 0.001 . 112 12 12 DG H2'' H 2.651 0.004 . 113 12 12 DG H3' H 5.016 0.003 . 114 12 12 DG H4' H 4.321 0.010 . 115 12 12 DG H5' H 4.060 0.003 . 116 12 12 DG H5'' H 4.115 0.001 . 117 12 12 DG H8 H 7.768 0.003 . 118 13 13 DT H1' H 5.790 0.002 . 119 13 13 DT H2' H 2.000 0.003 . 120 13 13 DT H2'' H 2.672 0.001 . 121 13 13 DT H3 H 12.647 0.003 . 122 13 13 DT H3' H 4.943 0.007 . 123 13 13 DT H4' H 4.031 0.000 . 124 13 13 DT H5' H 4.145 0.000 . 125 13 13 DT H5'' H 4.166 0.000 . 126 13 13 DT H6 H 7.170 0.002 . 127 13 13 DT H71 H 1.563 0.003 . 128 13 13 DT H72 H 1.563 0.003 . 129 13 13 DT H73 H 1.563 0.003 . 130 14 14 DT H1' H 5.871 0.003 . 131 14 14 DT H2' H 2.459 0.002 . 132 14 14 DT H2'' H 2.936 0.004 . 133 14 14 DT H3' H 5.017 0.003 . 134 14 14 DT H4' H 4.140 0.006 . 135 14 14 DT H5' H 3.933 0.000 . 136 14 14 DT H5'' H 3.933 0.000 . 137 14 14 DT H6 H 7.734 0.003 . 138 14 14 DT H71 H 1.791 0.004 . 139 14 14 DT H72 H 1.791 0.004 . 140 14 14 DT H73 H 1.791 0.004 . 141 15 15 DA H1' H 6.418 0.003 . 142 15 15 DA H2 H 8.002 0.002 . 143 15 15 DA H2' H 2.314 0.001 . 144 15 15 DA H2'' H 2.942 0.005 . 145 15 15 DA H3' H 4.870 0.000 . 146 15 15 DA H4' H 4.311 0.001 . 147 15 15 DA H5' H 4.465 0.000 . 148 15 15 DA H5'' H 4.465 0.000 . 149 15 15 DA H8 H 8.441 0.005 . 150 16 16 DG H1 H 10.661 0.003 . 151 16 16 DG H1' H 6.096 0.001 . 152 16 16 DG H2'' H 3.094 0.005 . 153 16 16 DG H3' H 4.725 0.000 . 154 16 16 DG H4' H 4.219 0.000 . 155 16 16 DG H5' H 4.184 0.000 . 156 16 16 DG H5'' H 4.184 0.000 . 157 16 16 DG H8 H 7.551 0.008 . 158 17 17 DG H1 H 11.161 0.010 . 159 17 17 DG H1' H 5.930 0.003 . 160 17 17 DG H2' H 2.522 0.001 . 161 17 17 DG H2'' H 2.619 0.002 . 162 17 17 DG H3' H 4.721 0.011 . 163 17 17 DG H4' H 4.133 0.000 . 164 17 17 DG H5' H 4.186 0.000 . 165 17 17 DG H5'' H 4.186 0.000 . 166 17 17 DG H8 H 7.312 0.003 . 167 18 18 DG H1 H 10.601 0.004 . 168 18 18 DG H1' H 6.140 0.002 . 169 18 18 DG H2' H 2.468 0.004 . 170 18 18 DG H2'' H 2.543 0.002 . 171 18 18 DG H3' H 4.945 0.000 . 172 18 18 DG H4' H 4.052 0.000 . 173 18 18 DG H5' H 3.942 0.001 . 174 18 18 DG H5'' H 3.942 0.001 . 175 18 18 DG H8 H 7.648 0.001 . 176 19 19 DT H1' H 6.346 0.002 . 177 19 19 DT H2' H 2.386 0.039 . 178 19 19 DT H2'' H 2.505 0.002 . 179 19 19 DT H3' H 4.736 0.002 . 180 19 19 DT H4' H 4.313 0.103 . 181 19 19 DT H5' H 4.123 0.001 . 182 19 19 DT H5'' H 3.976 0.001 . 183 19 19 DT H6 H 7.721 0.003 . 184 19 19 DT H71 H 1.885 0.004 . 185 19 19 DT H72 H 1.885 0.004 . 186 19 19 DT H73 H 1.885 0.004 . 187 20 20 DT H1' H 6.433 0.002 . 188 20 20 DT H2' H 2.450 0.005 . 189 20 20 DT H2'' H 2.624 0.003 . 190 20 20 DT H3' H 4.937 0.000 . 191 20 20 DT H4' H 4.353 0.002 . 192 20 20 DT H5' H 3.961 0.001 . 193 20 20 DT H5'' H 4.144 0.000 . 194 20 20 DT H6 H 7.775 0.002 . 195 20 20 DT H71 H 2.011 0.002 . 196 20 20 DT H72 H 2.011 0.002 . 197 20 20 DT H73 H 2.011 0.002 . 198 21 21 DA H1' H 6.715 0.003 . 199 21 21 DA H2 H 8.444 0.000 . 200 21 21 DA H2' H 2.594 0.004 . 201 21 21 DA H2'' H 3.098 0.003 . 202 21 21 DA H3' H 5.081 0.000 . 203 21 21 DA H4' H 4.506 0.000 . 204 21 21 DA H5' H 3.996 0.000 . 205 21 21 DA H5'' H 4.134 0.000 . 206 21 21 DA H8 H 8.570 0.003 . 207 22 22 DG H1 H 11.025 0.010 . 208 22 22 DG H1' H 6.106 0.002 . 209 22 22 DG H2' H 3.593 0.005 . 210 22 22 DG H2'' H 3.033 0.006 . 211 22 22 DG H3' H 5.031 0.001 . 212 22 22 DG H4' H 4.361 0.002 . 213 22 22 DG H5' H 3.946 0.000 . 214 22 22 DG H5'' H 4.022 0.000 . 215 22 22 DG H8 H 7.546 0.002 . 216 23 23 DG H1 H 11.435 0.001 . 217 23 23 DG H1' H 5.778 0.002 . 218 23 23 DG H2' H 2.573 0.003 . 219 23 23 DG H2'' H 2.649 0.003 . 220 23 23 DG H3' H 5.026 0.000 . 221 23 23 DG H4' H 4.353 0.001 . 222 23 23 DG H5' H 4.118 0.000 . 223 23 23 DG H8 H 7.983 0.003 . 224 24 24 DG H1 H 11.164 0.001 . 225 24 24 DG H1' H 6.164 0.001 . 226 24 24 DG H2' H 2.463 0.002 . 227 24 24 DG H2'' H 2.653 0.004 . 228 24 24 DG H3' H 5.028 0.000 . 229 24 24 DG H4' H 4.434 0.000 . 230 24 24 DG H5' H 4.365 0.000 . 231 24 24 DG H8 H 7.755 0.002 . 232 25 25 DT H1' H 6.067 0.006 . 233 25 25 DT H2' H 2.113 0.006 . 234 25 25 DT H2'' H 2.381 0.002 . 235 25 25 DT H3' H 4.723 0.001 . 236 25 25 DT H4' H 4.205 0.000 . 237 25 25 DT H5' H 4.117 0.000 . 238 25 25 DT H6 H 7.345 0.004 . 239 25 25 DT H71 H 1.465 0.002 . 240 25 25 DT H72 H 1.465 0.002 . 241 25 25 DT H73 H 1.465 0.002 . 242 26 26 DT H1' H 5.725 0.003 . 243 26 26 DT H2' H 1.995 0.003 . 244 26 26 DT H2'' H 1.995 0.003 . 245 26 26 DT H4' H 3.821 0.002 . 246 26 26 DT H5' H 3.904 0.000 . 247 26 26 DT H5'' H 4.020 0.000 . 248 26 26 DT H6 H 7.277 0.003 . 249 26 26 DT H71 H 1.515 0.002 . 250 26 26 DT H72 H 1.515 0.002 . 251 26 26 DT H73 H 1.515 0.002 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 101 1 EWV H1 H 6.809 0.001 . 2 101 1 EWV 1H1 H 5.967 0.002 . 3 101 1 EWV 2H1 H 5.515 0.001 . 4 101 1 EWV 3H1 H 7.880 0.004 . 5 101 1 EWV H4 H 6.385 0.002 . 6 101 1 EWV H61 H 2.551 0.003 . 7 101 1 EWV H62 H 2.919 0.004 . 8 101 1 EWV H8 H 6.813 0.003 . 9 101 1 EWV HA1 H 3.487 0.004 . 10 101 1 EWV HA2 H 3.487 0.004 . 11 101 1 EWV HA3 H 3.487 0.004 . 12 101 1 EWV HB1 H 3.567 0.002 . 13 101 1 EWV HB2 H 3.567 0.002 . 14 101 1 EWV HB3 H 3.567 0.002 . 15 101 1 EWV HC1 H 6.249 0.005 . 16 101 1 EWV HC2 H 6.166 0.002 . stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 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 H6 H 7.293 0.003 . 2 2 2 DT H71 H 1.383 0.000 . 3 2 2 DT H72 H 1.383 0.000 . 4 2 2 DT H73 H 1.383 0.000 . 5 4 4 DG H8 H 7.343 0.001 . 6 13 13 DT H6 H 7.630 0.012 . 7 13 13 DT H71 H 1.875 0.000 . 8 13 13 DT H72 H 1.875 0.000 . 9 13 13 DT H73 H 1.875 0.000 . 10 14 14 DT H6 H 7.299 0.002 . 11 14 14 DT H71 H 1.602 0.000 . 12 14 14 DT H72 H 1.602 0.000 . 13 14 14 DT H73 H 1.602 0.000 . 14 15 15 DA H8 H 8.145 0.000 . 15 16 16 DG H8 H 7.062 0.000 . 16 17 17 DG H8 H 7.633 0.009 . 17 19 19 DT H6 H 7.858 0.000 . 18 23 23 DG H8 H 7.889 0.000 . stop_ save_