data_30577 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the 2:1 complex of a carbazole derivative BMVC bound to c-MYC G-quadruplex ; _BMRB_accession_number 30577 _BMRB_flat_file_name bmr30577.str _Entry_type original _Submission_date 2019-02-24 _Accession_date 2019-02-24 _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 Liu W. . . 3 Yang D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 253 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-18 original BMRB . stop_ _Original_release_date 2019-05-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structures of the c-MYC Promoter G-quadruplex bound to a carbazole derivative: Insights into small molecule conformational switch for optimal G4-binding ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu W. . . 2 Lin C. . . 3 Wu G. . . 4 Chang T. C. . 5 Yang D. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name "DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3')" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'entity_2, 1' $entity_BO6 'entity_2, 2' $entity_BO6 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 7008.510 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; TGAGGGTGGGTAGGGTGGGT AA ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DG 3 DA 4 DG 5 DG 6 DG 7 DT 8 DG 9 DG 10 DG 11 DT 12 DA 13 DG 14 DG 15 DG 16 DT 17 DG 18 DG 19 DG 20 DT 21 DA 22 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_BO6 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_BO6 (3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9H-carbazole)" _BMRB_code BO6 _PDB_code BO6 _Molecular_mass 403.518 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C17 C17 C . 0 . ? C18 C18 C . 0 . ? N19 N19 N . 1 . ? C31 C31 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C16 C16 C . 0 . ? C15 C15 C . 0 . ? C14 C14 C . 0 . ? C7 C7 C . 0 . ? C6 C6 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C10 C10 C . 0 . ? C5 C5 C . 0 . ? C13 C13 C . 0 . ? C12 C12 C . 0 . ? C11 C11 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? N27 N27 N . 1 . ? C30 C30 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H9N H9N H . 0 . ? H9O H9O H . 0 . ? H31 H31 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H6 H6 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H1 H1 H . 0 . ? H10 H10 H . 0 . ? H13 H13 H . 0 . ? H12 H12 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H30 H30 H . 0 . ? H9L H9L H . 0 . ? H9M H9M H . 0 . ? H28 H28 H . 0 . ? H29 H29 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 C30 N27 ? ? DOUB C28 N27 ? ? SING C28 C29 ? ? SING N27 C26 ? ? DOUB C29 C24 ? ? DOUB C26 C25 ? ? SING C24 C25 ? ? SING C24 C23 ? ? DOUB C20 C21 ? ? SING C20 N19 ? ? DOUB C23 C22 ? ? SING C31 N19 ? ? SING C21 C16 ? ? SING C22 C11 ? ? DOUB N19 C18 ? ? SING C16 C15 ? ? DOUB C16 C17 ? ? SING C18 C17 ? ? DOUB C15 C14 ? ? DOUB C10 C11 ? ? SING C10 C4 ? ? SING C11 C12 ? ? SING C14 C7 ? ? DOUB C6 C7 ? ? SING C6 C3 ? ? SING C7 C8 ? ? SING C4 C3 ? ? DOUB C4 C5 ? ? DOUB C12 C13 ? ? DOUB C3 C2 ? ? SING C5 C13 ? ? SING C5 N1 ? ? DOUB C8 C9 ? ? SING C2 C9 ? ? SING C2 N1 ? ? SING C17 H17 ? ? SING C18 H18 ? ? SING C31 H9N ? ? SING C31 H9O ? ? SING C31 H31 ? ? SING C20 H20 ? ? SING C21 H21 ? ? SING C15 H2 ? ? SING C14 H3 ? ? SING C6 H6 ? ? SING C8 H8 ? ? SING C9 H9 ? ? SING N1 H1 ? ? SING C10 H10 ? ? SING C13 H13 ? ? SING C12 H12 ? ? SING C22 H22 ? ? SING C23 H23 ? ? SING C25 H25 ? ? SING C26 H26 ? ? SING C30 H30 ? ? SING C30 H9L ? ? SING C30 H9M ? ? SING C28 H28 ? ? SING C29 H29 ? ? 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 ; 2 mM DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3'), 3 mM BMVC, 25 mM potassium phosphate, 70 mM potassium chloride, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' BMVC 3 mM 'natural abundance' 'potassium phosphate' 25 mM 'natural abundance' 'potassium chloride' 70 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name InsightII _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_ #################### # 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' Hz 1.0 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' 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 4 1 DT H1' H 5.078 0.003 . 2 4 1 DT H2' H 1.320 0.003 . 3 4 1 DT H2'' H 1.594 0.002 . 4 4 1 DT H3' H 3.942 0.002 . 5 4 1 DT H4' H 3.216 0.000 . 6 4 1 DT H5' H 2.985 0.002 . 7 4 1 DT H5'' H 3.082 0.002 . 8 4 1 DT H6 H 6.309 0.000 . 9 4 1 DT H71 H 0.988 0.000 . 10 4 1 DT H72 H 0.988 0.002 . 11 4 1 DT H73 H 0.988 0.002 . 12 5 2 DG H1' H 4.958 0.002 . 13 5 2 DG H2' H 1.736 0.000 . 14 5 2 DG H2'' H 1.757 0.002 . 15 5 2 DG H3' H 4.171 0.001 . 16 5 2 DG H4' H 3.339 0.001 . 17 5 2 DG H5' H 3.120 0.000 . 18 5 2 DG H5'' H 3.120 0.001 . 19 5 2 DG H8 H 7.100 0.000 . 20 6 3 DA H1' H 5.662 0.000 . 21 6 3 DA H2 H 7.946 0.001 . 22 6 3 DA H2' H 2.164 0.000 . 23 6 3 DA H2'' H 2.389 0.001 . 24 6 3 DA H3' H 4.615 0.001 . 25 6 3 DA H4' H 4.002 0.000 . 26 6 3 DA H5' H 3.895 0.002 . 27 6 3 DA H5'' H 3.763 0.002 . 28 6 3 DA H8 H 8.025 0.000 . 29 7 4 DG H1 H 10.878 0.003 . 30 7 4 DG H1' H 5.790 0.000 . 31 7 4 DG H2' H 2.543 0.003 . 32 7 4 DG H2'' H 2.751 0.000 . 33 7 4 DG H3' H 4.753 0.003 . 34 7 4 DG H4' H 4.241 0.003 . 35 7 4 DG H5' H 3.895 0.000 . 36 7 4 DG H5'' H 3.975 0.003 . 37 7 4 DG H8 H 7.843 0.000 . 38 8 5 DG H1 H 10.682 0.000 . 39 8 5 DG H1' H 5.712 0.000 . 40 8 5 DG H2' H 2.117 0.002 . 41 8 5 DG H2'' H 2.337 0.002 . 42 8 5 DG H3' H 4.384 0.001 . 43 8 5 DG H4' H 4.166 0.001 . 44 8 5 DG H5' H 3.942 0.000 . 45 8 5 DG H5'' H 3.989 0.000 . 46 8 5 DG H8 H 7.109 0.000 . 47 9 6 DG H1 H 10.288 0.002 . 48 9 6 DG H1' H 5.831 0.000 . 49 9 6 DG H2' H 1.919 0.000 . 50 9 6 DG H2'' H 2.454 0.000 . 51 9 6 DG H3' H 4.795 0.000 . 52 9 6 DG H4' H 4.217 0.000 . 53 9 6 DG H5' H 3.826 0.000 . 54 9 6 DG H5'' H 3.979 0.000 . 55 9 6 DG H8 H 6.661 0.000 . 56 10 7 DT H1' H 6.234 0.002 . 57 10 7 DT H2' H 2.157 0.002 . 58 10 7 DT H2'' H 2.358 0.001 . 59 10 7 DT H3' H 4.772 0.001 . 60 10 7 DT H4' H 4.270 0.000 . 61 10 7 DT H5' H 3.982 0.002 . 62 10 7 DT H5'' H 4.024 0.002 . 63 10 7 DT H6 H 7.544 0.000 . 64 10 7 DT H71 H 1.695 0.000 . 65 10 7 DT H72 H 1.695 0.000 . 66 10 7 DT H73 H 1.695 0.003 . 67 11 8 DG H1 H 10.669 0.000 . 68 11 8 DG H1' H 5.451 0.000 . 69 11 8 DG H2' H 1.812 0.000 . 70 11 8 DG H2'' H 2.388 0.004 . 71 11 8 DG H3' H 4.706 0.004 . 72 11 8 DG H4' H 4.170 0.003 . 73 11 8 DG H5' H 3.973 0.003 . 74 11 8 DG H5'' H 3.973 0.000 . 75 11 8 DG H8 H 7.123 0.000 . 76 12 9 DG H1 H 10.652 0.000 . 77 12 9 DG H1' H 5.561 0.003 . 78 12 9 DG H2' H 2.332 0.002 . 79 12 9 DG H2'' H 2.114 0.002 . 80 12 9 DG H3' H 4.720 0.000 . 81 12 9 DG H4' H 4.166 0.000 . 82 12 9 DG H5' H 3.897 0.000 . 83 12 9 DG H5'' H 3.960 0.002 . 84 12 9 DG H8 H 7.237 0.002 . 85 13 10 DG H1 H 10.430 0.002 . 86 13 10 DG H1' H 6.061 0.000 . 87 13 10 DG H2' H 2.453 0.001 . 88 13 10 DG H2'' H 2.579 0.000 . 89 13 10 DG H3' H 4.837 0.000 . 90 13 10 DG H4' H 4.160 0.001 . 91 13 10 DG H5' H 3.954 0.001 . 92 13 10 DG H5'' H 3.954 0.001 . 93 13 10 DG H8 H 7.175 0.005 . 94 14 11 DT H1' H 5.962 0.000 . 95 14 11 DT H2' H 1.895 0.001 . 96 14 11 DT H2'' H 2.165 0.000 . 97 14 11 DT H3' H 4.442 0.002 . 98 14 11 DT H4' H 3.587 0.002 . 99 14 11 DT H5' H 3.502 0.000 . 100 14 11 DT H5'' H 3.502 0.003 . 101 14 11 DT H6 H 7.371 0.003 . 102 14 11 DT H71 H 1.672 0.000 . 103 14 11 DT H72 H 1.672 0.001 . 104 14 11 DT H73 H 1.672 0.001 . 105 15 12 DA H1' H 6.413 0.002 . 106 15 12 DA H2 H 8.068 0.002 . 107 15 12 DA H2' H 2.827 0.000 . 108 15 12 DA H2'' H 2.709 0.002 . 109 15 12 DA H3' H 4.959 0.001 . 110 15 12 DA H4' H 4.344 0.001 . 111 15 12 DA H5' H 4.044 0.000 . 112 15 12 DA H5'' H 3.933 0.004 . 113 15 12 DA H8 H 8.272 0.005 . 114 16 13 DG H1 H 10.793 0.003 . 115 16 13 DG H1' H 5.697 0.003 . 116 16 13 DG H2' H 2.206 0.004 . 117 16 13 DG H2'' H 2.586 0.003 . 118 16 13 DG H3' H 4.761 0.003 . 119 16 13 DG H4' H 4.292 0.000 . 120 16 13 DG H5' H 4.072 0.000 . 121 16 13 DG H5'' H 4.095 0.002 . 122 16 13 DG H8 H 7.392 0.000 . 123 17 14 DG H1 H 10.797 0.001 . 124 17 14 DG H1' H 5.753 0.001 . 125 17 14 DG H2' H 2.257 0.001 . 126 17 14 DG H2'' H 2.554 0.001 . 127 17 14 DG H3' H 4.714 0.002 . 128 17 14 DG H4' H 4.250 0.002 . 129 17 14 DG H5' H 3.947 0.003 . 130 17 14 DG H5'' H 3.982 0.002 . 131 17 14 DG H8 H 7.347 0.000 . 132 18 15 DG H1 H 10.766 0.001 . 133 18 15 DG H1' H 6.151 0.000 . 134 18 15 DG H2' H 2.447 0.000 . 135 18 15 DG H2'' H 2.333 0.003 . 136 18 15 DG H3' H 4.915 0.003 . 137 18 15 DG H4' H 4.314 0.003 . 138 18 15 DG H5' H 4.019 0.000 . 139 18 15 DG H5'' H 4.091 0.003 . 140 18 15 DG H8 H 7.238 0.000 . 141 19 16 DT H1' H 6.263 0.002 . 142 19 16 DT H2' H 2.189 0.002 . 143 19 16 DT H2'' H 2.401 0.002 . 144 19 16 DT H3' H 4.813 0.002 . 145 19 16 DT H4' H 4.299 0.000 . 146 19 16 DT H5' H 3.967 0.002 . 147 19 16 DT H5'' H 4.040 0.000 . 148 19 16 DT H6 H 7.573 0.000 . 149 19 16 DT H71 H 1.703 0.002 . 150 19 16 DT H72 H 1.703 0.002 . 151 19 16 DT H73 H 1.703 0.000 . 152 20 17 DG H1 H 11.355 0.005 . 153 20 17 DG H1' H 5.618 0.001 . 154 20 17 DG H2' H 2.038 0.001 . 155 20 17 DG H2'' H 2.494 0.001 . 156 20 17 DG H3' H 4.903 0.000 . 157 20 17 DG H5' H 4.020 0.000 . 158 20 17 DG H5'' H 4.132 0.000 . 159 20 17 DG H8 H 7.433 0.001 . 160 21 18 DG H1 H 11.212 0.001 . 161 21 18 DG H1' H 5.619 0.002 . 162 21 18 DG H2' H 2.356 0.001 . 163 21 18 DG H2'' H 2.489 0.002 . 164 21 18 DG H3' H 4.835 0.003 . 165 21 18 DG H4' H 4.270 0.003 . 166 21 18 DG H5' H 3.899 0.002 . 167 21 18 DG H5'' H 4.011 0.002 . 168 21 18 DG H8 H 7.649 0.001 . 169 22 19 DG H1 H 10.790 0.005 . 170 22 19 DG H1' H 5.896 0.001 . 171 22 19 DG H2' H 2.314 0.003 . 172 22 19 DG H2'' H 2.471 0.004 . 173 22 19 DG H3' H 4.487 0.004 . 174 22 19 DG H4' H 4.245 0.003 . 175 22 19 DG H5' H 3.689 0.004 . 176 22 19 DG H8 H 7.422 0.004 . 177 23 20 DT H1' H 5.341 0.000 . 178 23 20 DT H2' H 1.029 0.003 . 179 23 20 DT H2'' H 1.635 0.003 . 180 23 20 DT H3' H 4.481 0.003 . 181 23 20 DT H4' H 4.220 0.003 . 182 23 20 DT H5' H 3.670 0.002 . 183 23 20 DT H5'' H 3.670 0.002 . 184 23 20 DT H6 H 6.459 0.002 . 185 23 20 DT H71 H 1.236 0.004 . 186 23 20 DT H72 H 1.236 0.004 . 187 23 20 DT H73 H 1.236 0.004 . 188 24 21 DA H1' H 5.386 0.000 . 189 24 21 DA H2' H 1.386 0.002 . 190 24 21 DA H2'' H 1.772 0.001 . 191 24 21 DA H3' H 4.179 0.001 . 192 24 21 DA H4' H 4.020 0.002 . 193 24 21 DA H5' H 3.192 0.001 . 194 24 21 DA H5'' H 3.192 0.000 . 195 24 21 DA H8 H 6.929 0.002 . 196 25 22 DA H1' H 5.363 0.002 . 197 25 22 DA H2' H 1.667 0.003 . 198 25 22 DA H2'' H 1.460 0.003 . 199 25 22 DA H3' H 4.426 0.001 . 200 25 22 DA H4' H 3.966 0.002 . 201 25 22 DA H5' H 3.886 0.002 . 202 25 22 DA H5'' H 3.886 0.001 . 203 25 22 DA H8 H 6.980 0.001 . 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' 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, 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 BO6 H1 H 9.897 0.003 . 2 101 1 BO6 H6 H 7.818 0.000 . 3 101 1 BO6 H8 H 6.967 0.002 . 4 101 1 BO6 H9 H 6.783 0.003 . 5 101 1 BO6 H10 H 7.947 0.011 . 6 101 1 BO6 H12 H 7.124 0.012 . 7 101 1 BO6 H13 H 6.975 0.012 . 8 101 1 BO6 H3 H 6.491 0.007 . 9 101 1 BO6 H2 H 7.136 0.004 . 10 101 1 BO6 H17 H 7.44 0.000 . 11 101 1 BO6 H18 H 7.868 0.011 . 12 101 1 BO6 H20 H 7.868 0.007 . 13 101 1 BO6 H21 H 7.44 0.004 . 14 101 1 BO6 H22 H 6.707 0.001 . 15 101 1 BO6 H23 H 7.389 0.000 . 16 101 1 BO6 H25 H 7.561 0.000 . 17 101 1 BO6 H26 H 8.124 0.002 . 18 101 1 BO6 H28 H 8.124 0.000 . 19 101 1 BO6 H29 H 7.561 0.000 . 20 101 1 BO6 H30 H 3.948 0.000 . 21 101 1 BO6 H9L H 3.948 0.000 . 22 101 1 BO6 H9M H 3.948 0.000 . 23 101 1 BO6 H31 H 3.825 0.000 . 24 101 1 BO6 H9O H 3.825 0.000 . 25 101 1 BO6 H9N H 3.825 0.000 . 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' 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, 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 BO6 H1 H 9.897 0.003 . 2 102 1 BO6 H6 H 7.818 0.000 . 3 102 1 BO6 H8 H 6.967 0.002 . 4 102 1 BO6 H9 H 6.783 0.003 . 5 102 1 BO6 H10 H 7.947 0.011 . 6 102 1 BO6 H12 H 7.124 0.012 . 7 102 1 BO6 H13 H 6.975 0.012 . 8 102 1 BO6 H3 H 6.491 0.007 . 9 102 1 BO6 H2 H 7.136 0.004 . 10 102 1 BO6 H17 H 7.44 0.000 . 11 102 1 BO6 H18 H 7.868 0.011 . 12 102 1 BO6 H20 H 7.868 0.007 . 13 102 1 BO6 H21 H 7.44 0.004 . 14 102 1 BO6 H22 H 6.707 0.001 . 15 102 1 BO6 H23 H 7.389 0.000 . 16 102 1 BO6 H25 H 7.561 0.000 . 17 102 1 BO6 H26 H 8.124 0.002 . 18 102 1 BO6 H28 H 8.124 0.000 . 19 102 1 BO6 H29 H 7.561 0.001 . 20 102 1 BO6 H30 H 3.948 0.002 . 21 102 1 BO6 H9L H 3.948 0.000 . 22 102 1 BO6 H9M H 3.948 0.003 . 23 102 1 BO6 H31 H 3.825 0.003 . 24 102 1 BO6 H9O H 3.825 0.001 . 25 102 1 BO6 H9N H 3.825 0.002 . stop_ save_