data_34221 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The 1,8-bis(aminomethyl)anthracene and Quadruplex-duplex junction complex ; _BMRB_accession_number 34221 _BMRB_flat_file_name bmr34221.str _Entry_type original _Submission_date 2017-12-20 _Accession_date 2017-12-20 _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 Santana A. . . 2 Serrano I. . . 3 Montalvillo-Jimenez L. . . 4 Corzana F. . . 5 Bastida A. . . 6 Jimenez-Barbero J. . . 7 Gonzalez C. . . 8 Asensio J. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 233 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-03 original BMRB . stop_ _Original_release_date 2018-01-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Minimalistic scaffolds for the selective recognition of Quad-ruplex-Duplex Junctions: Targeting the G4 Hot-Spot ; _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 Santana A. . . 2 Serrano I. . . 3 Montalvillo-Jimenez L. . . 4 Corzana F. . . 5 Bastida A. . . 6 Jimenez-Barbero J. . . 7 Gonzalez C. . . 8 Asensio J. L. . 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 (27-MER)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_D5B 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 8445.403 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; GGTTGGCGCGAAGCATTCGC GGGTTGG ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DG 3 DT 4 DT 5 DG 6 DG 7 DC 8 DG 9 DC 10 DG 11 DA 12 DA 13 DG 14 DC 15 DA 16 DT 17 DT 18 DC 19 DG 20 DC 21 DG 22 DG 23 DG 24 DT 25 DT 26 DG 27 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_D5B _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_D5B ([8-(aminomethyl)anthracen-1-yl]methanamine)" _BMRB_code D5B _PDB_code D5B _Molecular_mass 236.312 _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 C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? N1 N1 N . 0 . ? N2 N2 N . 0 . ? C4 C4 C . 0 . ? C10 C10 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H7 H7 H . 0 . ? 1H1 1H1 H . 0 . ? 2H1 2H1 H . 0 . ? 3H1 3H1 H . 0 . ? 3HN1 3HN1 H . 0 . ? 2HN1 2HN1 H . 0 . ? 1HN2 1HN2 H . 0 . ? 3HN2 3HN2 H . 0 . ? H10 H10 H . 0 . ? 1H15 1H15 H . 0 . ? 2H15 2H15 H . 0 . ? 1H16 1H16 H . 0 . ? 2H16 2H16 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 C11 C12 ? ? SING C11 C8 ? ? SING N2 C16 ? ? SING C12 C13 ? ? DOUB C7 C8 ? ? SING C7 C4 ? ? SING C8 C9 ? ? DOUB C13 C14 ? ? DOUB C4 C3 ? ? SING C4 C5 ? ? SING C3 C2 ? ? SING C9 C14 ? ? DOUB C9 C10 ? ? SING C14 C16 ? ? SING C5 C10 ? ? DOUB C5 C6 ? ? DOUB C2 C1 ? ? SING C6 C1 ? ? SING C6 C15 ? ? SING C15 N1 ? ? SING C1 H1 ? ? SING C2 H2 ? ? SING C3 H3 ? ? SING C7 H7 ? ? SING C11 1H1 ? ? SING C12 2H1 ? ? SING C13 3H1 ? ? SING N1 3HN1 ? ? SING N1 2HN1 ? ? SING N2 1HN2 ? ? SING N2 3HN2 ? ? SING C10 H10 ? ? SING C15 1H15 ? ? SING C15 2H15 ? ? SING C16 1H16 ? ? SING C16 2H16 ? ? 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 . 32630 . . . . 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 '0.5 mM NA JQ2, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' KPi 20 mM 'natural abundance' KCl 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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 CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _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 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_ save_2D_1H-1H_TOCSY_4 _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' 40 . mM pH 6.9 . pH pressure 1 . atm temperature 278 . 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' 40 . mM pH 6.9 . pH pressure 1 . atm temperature 293 . 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 0.0 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 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 DG H1 H 10.605 0.007 . 2 1 1 DG H1' H 5.809 0.005 . 3 1 1 DG H2' H 2.801 0.001 . 4 1 1 DG H2'' H 2.630 0.004 . 5 1 1 DG H3' H 5.062 0.012 . 6 1 1 DG H4' H 4.636 0.001 . 7 1 1 DG H8 H 6.498 0.006 . 8 2 2 DG H1 H 11.849 0.006 . 9 2 2 DG H1' H 5.873 0.005 . 10 2 2 DG H2' H 2.258 0.002 . 11 2 2 DG H2'' H 2.956 0.005 . 12 2 2 DG H3' H 5.095 0.000 . 13 2 2 DG H4' H 4.383 0.000 . 14 2 2 DG H8 H 8.149 0.004 . 15 3 3 DT H1' H 6.144 0.005 . 16 3 3 DT H2' H 2.554 0.004 . 17 3 3 DT H2'' H 2.178 0.005 . 18 3 3 DT H3' H 4.828 0.000 . 19 3 3 DT H4' H 4.237 0.000 . 20 3 3 DT H6 H 7.865 0.003 . 21 3 3 DT H71 H 1.940 0.003 . 22 3 3 DT H72 H 1.940 0.003 . 23 3 3 DT H73 H 1.940 0.003 . 24 4 4 DT H1' H 5.907 0.006 . 25 4 4 DT H2' H 2.557 0.007 . 26 4 4 DT H2'' H 1.869 0.010 . 27 4 4 DT H3 H 10.842 0.009 . 28 4 4 DT H3' H 4.812 0.000 . 29 4 4 DT H4' H 4.212 0.000 . 30 4 4 DT H6 H 6.982 0.003 . 31 4 4 DT H71 H 0.810 0.010 . 32 4 4 DT H72 H 0.810 0.010 . 33 4 4 DT H73 H 0.810 0.010 . 34 5 5 DG H1 H 11.491 0.005 . 35 5 5 DG H1' H 6.112 0.008 . 36 5 5 DG H2' H 3.019 0.003 . 37 5 5 DG H2'' H 3.271 0.001 . 38 5 5 DG H3' H 4.875 0.000 . 39 5 5 DG H4' H 4.427 0.000 . 40 5 5 DG H8 H 7.414 0.004 . 41 5 5 DG H21 H 6.574 0.001 . 42 5 5 DG H22 H 9.250 0.007 . 43 6 6 DG H1 H 12.253 0.010 . 44 6 6 DG H1' H 5.702 0.007 . 45 6 6 DG H2' H 2.530 0.001 . 46 6 6 DG H2'' H 2.766 0.004 . 47 6 6 DG H3' H 5.037 0.000 . 48 6 6 DG H8 H 8.164 0.003 . 49 6 6 DG H21 H 5.928 0.005 . 50 6 6 DG H22 H 10.277 0.011 . 51 7 7 DC H1' H 6.256 0.006 . 52 7 7 DC H2' H 2.639 0.001 . 53 7 7 DC H2'' H 1.942 0.005 . 54 7 7 DC H3' H 5.077 0.000 . 55 7 7 DC H4' H 4.400 0.000 . 56 7 7 DC H5 H 5.785 0.004 . 57 7 7 DC H6 H 7.509 0.003 . 58 7 7 DC H41 H 7.167 0.008 . 59 7 7 DC H42 H 8.498 0.006 . 60 8 8 DG H1 H 12.956 0.000 . 61 8 8 DG H1' H 5.634 0.005 . 62 8 8 DG H2' H 2.702 0.005 . 63 8 8 DG H2'' H 2.606 0.004 . 64 8 8 DG H3' H 5.004 0.000 . 65 8 8 DG H4' H 4.329 0.000 . 66 8 8 DG H8 H 8.059 0.003 . 67 9 9 DC H1' H 5.761 0.009 . 68 9 9 DC H2' H 2.333 0.005 . 69 9 9 DC H2'' H 1.833 0.010 . 70 9 9 DC H3' H 4.814 0.000 . 71 9 9 DC H4' H 4.208 0.000 . 72 9 9 DC H5 H 5.347 0.002 . 73 9 9 DC H6 H 7.312 0.008 . 74 9 9 DC H41 H 6.392 0.013 . 75 9 9 DC H42 H 8.207 0.005 . 76 10 10 DG H1 H 12.741 0.002 . 77 10 10 DG H1' H 5.359 0.006 . 78 10 10 DG H2' H 2.717 0.003 . 79 10 10 DG H2'' H 2.635 0.007 . 80 10 10 DG H3' H 4.943 0.000 . 81 10 10 DG H4' H 4.274 0.000 . 82 10 10 DG H8 H 7.898 0.004 . 83 11 11 DA H1' H 5.891 0.007 . 84 11 11 DA H2 H 7.516 0.000 . 85 11 11 DA H2' H 2.631 0.004 . 86 11 11 DA H2'' H 2.329 0.001 . 87 11 11 DA H3' H 4.971 0.000 . 88 11 11 DA H8 H 7.930 0.002 . 89 12 12 DA H1' H 5.835 0.006 . 90 12 12 DA H2 H 7.677 0.000 . 91 12 12 DA H2' H 2.406 0.001 . 92 12 12 DA H2'' H 2.081 0.003 . 93 12 12 DA H3' H 4.883 0.000 . 94 12 12 DA H4' H 4.362 0.000 . 95 12 12 DA H8 H 7.496 0.006 . 96 13 13 DG H1' H 5.330 0.002 . 97 13 13 DG H2' H 2.339 0.004 . 98 13 13 DG H2'' H 2.649 0.001 . 99 13 13 DG H3' H 4.793 0.000 . 100 13 13 DG H4' H 4.389 0.000 . 101 13 13 DG H8 H 8.093 0.004 . 102 14 14 DC H1' H 5.697 0.008 . 103 14 14 DC H2' H 2.056 0.001 . 104 14 14 DC H2'' H 1.598 0.002 . 105 14 14 DC H3' H 4.426 0.000 . 106 14 14 DC H5 H 5.254 0.000 . 107 14 14 DC H6 H 7.249 0.007 . 108 15 15 DA H1' H 6.313 0.008 . 109 15 15 DA H2 H 8.025 0.001 . 110 15 15 DA H2' H 2.928 0.001 . 111 15 15 DA H2'' H 2.948 0.000 . 112 15 15 DA H3' H 4.821 0.000 . 113 15 15 DA H4' H 4.342 0.000 . 114 15 15 DA H8 H 8.125 0.002 . 115 16 16 DT H1' H 5.682 0.005 . 116 16 16 DT H2' H 2.493 0.000 . 117 16 16 DT H2'' H 2.139 0.002 . 118 16 16 DT H3 H 13.474 0.000 . 119 16 16 DT H3' H 4.764 0.000 . 120 16 16 DT H4' H 4.279 0.000 . 121 16 16 DT H6 H 7.454 0.004 . 122 16 16 DT H71 H 1.830 0.006 . 123 16 16 DT H72 H 1.830 0.006 . 124 16 16 DT H73 H 1.830 0.006 . 125 17 17 DT H1' H 6.056 0.004 . 126 17 17 DT H2' H 2.476 0.002 . 127 17 17 DT H2'' H 2.212 0.001 . 128 17 17 DT H3 H 13.919 0.000 . 129 17 17 DT H3' H 4.872 0.000 . 130 17 17 DT H4' H 4.224 0.000 . 131 17 17 DT H6 H 7.454 0.001 . 132 17 17 DT H71 H 1.619 0.001 . 133 17 17 DT H72 H 1.619 0.001 . 134 17 17 DT H73 H 1.619 0.001 . 135 18 18 DC H1' H 5.500 0.008 . 136 18 18 DC H2' H 2.269 0.003 . 137 18 18 DC H2'' H 2.044 0.004 . 138 18 18 DC H3' H 4.708 0.000 . 139 18 18 DC H4' H 4.085 0.000 . 140 18 18 DC H5 H 5.634 0.008 . 141 18 18 DC H6 H 7.502 0.007 . 142 18 18 DC H41 H 6.995 0.011 . 143 18 18 DC H42 H 8.510 0.007 . 144 19 19 DG H1 H 12.867 0.002 . 145 19 19 DG H1' H 5.778 0.006 . 146 19 19 DG H2' H 2.308 0.009 . 147 19 19 DG H2'' H 1.999 0.002 . 148 19 19 DG H3' H 4.598 0.006 . 149 19 19 DG H4' H 4.186 0.000 . 150 19 19 DG H8 H 7.512 0.003 . 151 20 20 DC H1' H 5.435 0.007 . 152 20 20 DC H2' H 2.113 0.007 . 153 20 20 DC H2'' H 1.855 0.004 . 154 20 20 DC H3' H 4.504 0.003 . 155 20 20 DC H4' H 3.925 0.000 . 156 20 20 DC H5 H 4.329 0.002 . 157 20 20 DC H6 H 6.984 0.002 . 158 20 20 DC H41 H 6.703 0.008 . 159 20 20 DC H42 H 8.333 0.008 . 160 21 21 DG H1 H 13.651 0.002 . 161 21 21 DG H1' H 6.025 0.007 . 162 21 21 DG H2' H 3.226 0.006 . 163 21 21 DG H2'' H 2.779 0.004 . 164 21 21 DG H3' H 5.006 0.000 . 165 21 21 DG H4' H 4.445 0.000 . 166 21 21 DG H8 H 7.899 0.005 . 167 22 22 DG H1 H 11.177 0.008 . 168 22 22 DG H1' H 5.823 0.006 . 169 22 22 DG H2' H 2.657 0.001 . 170 22 22 DG H2'' H 3.072 0.004 . 171 22 22 DG H3' H 4.998 0.000 . 172 22 22 DG H4' H 4.357 0.000 . 173 22 22 DG H8 H 7.436 0.003 . 174 22 22 DG H21 H 7.243 0.001 . 175 22 22 DG H22 H 9.546 0.008 . 176 23 23 DG H1 H 11.685 0.006 . 177 23 23 DG H1' H 5.910 0.005 . 178 23 23 DG H2' H 2.279 0.004 . 179 23 23 DG H2'' H 2.899 0.002 . 180 23 23 DG H3' H 5.065 0.000 . 181 23 23 DG H4' H 4.364 0.000 . 182 23 23 DG H8 H 8.192 0.005 . 183 24 24 DT H1' H 6.148 0.005 . 184 24 24 DT H2' H 2.497 0.003 . 185 24 24 DT H2'' H 2.113 0.004 . 186 24 24 DT H3' H 4.826 0.000 . 187 24 24 DT H4' H 4.227 0.000 . 188 24 24 DT H6 H 7.810 0.004 . 189 24 24 DT H71 H 1.921 0.007 . 190 24 24 DT H72 H 1.921 0.007 . 191 24 24 DT H73 H 1.921 0.007 . 192 25 25 DT H1' H 5.997 0.008 . 193 25 25 DT H2' H 2.614 0.003 . 194 25 25 DT H2'' H 1.995 0.008 . 195 25 25 DT H3 H 10.896 0.008 . 196 25 25 DT H3' H 4.847 0.000 . 197 25 25 DT H4' H 4.230 0.000 . 198 25 25 DT H6 H 7.096 0.005 . 199 25 25 DT H71 H 0.848 0.002 . 200 25 25 DT H72 H 0.848 0.002 . 201 25 25 DT H73 H 0.848 0.002 . 202 26 26 DG H1 H 11.743 0.007 . 203 26 26 DG H1' H 6.132 0.004 . 204 26 26 DG H2' H 3.026 0.004 . 205 26 26 DG H2'' H 3.450 0.003 . 206 26 26 DG H3' H 4.950 0.000 . 207 26 26 DG H4' H 4.442 0.000 . 208 26 26 DG H8 H 7.504 0.005 . 209 26 26 DG H21 H 6.867 0.008 . 210 26 26 DG H22 H 9.592 0.006 . 211 27 27 DG H1 H 11.537 0.006 . 212 27 27 DG H1' H 6.297 0.005 . 213 27 27 DG H2' H 2.531 0.003 . 214 27 27 DG H2'' H 2.801 0.001 . 215 27 27 DG H3' H 4.856 0.000 . 216 27 27 DG H4' H 4.324 0.000 . 217 27 27 DG H8 H 8.389 0.005 . 218 27 27 DG H21 H 6.697 0.006 . 219 27 27 DG H22 H 9.334 0.008 . 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 NT 1 D5B NH1 H 7.733 0.006 . 2 NT 1 D5B NH2 H 8.279 0.006 . 3 NT 1 D5B H1 H 8.397 0.006 . 4 NT 1 D5B H2 H 7.669 0.005 . 5 NT 1 D5B H3 H 6.958 0.006 . 6 NT 1 D5B H4 H 7.468 0.008 . 7 NT 1 D5B H5 H 7.447 0.007 . 8 NT 1 D5B H6 H 8.052 0.006 . 9 NT 1 D5B H7 H 7.990 0.008 . 10 NT 1 D5B H8 H 4.072 0.002 . 11 NT 1 D5B H9 H 4.607 0.004 . 12 NT 1 D5B H10 H 4.321 0.002 . 13 NT 1 D5B H11 H 4.675 0.004 . 14 NT 1 D5B H12 H 8.259 0.006 . stop_ save_