data_30688 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Molecular Recognition of Guanine Metabolites and Drugs by Vacancy-Bearing G-Quadruplex in the PDGFR-b Promoter ; _BMRB_accession_number 30688 _BMRB_flat_file_name bmr30688.str _Entry_type original _Submission_date 2019-11-18 _Accession_date 2019-11-18 _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 Wang K. B. . 2 Dickerhoff J. . . 3 Wu G. . . 4 Yang D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 178 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-05 original BMRB . stop_ _Original_release_date 2019-11-20 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular Recognition of Guanine Metabolites and Drugs by Vacancy-Bearing G-Quadruplex in the PDGFR-b Promoter ; _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 Wang K. B. . 2 Wu G. . . 3 Dickerhoff J. . . 4 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(*(3D1)P*AP*GP*GP*GP*AP*GP*GP*GP*CP*GP*GP*CP*GP*GP*GP*AP*CP*A)-3')" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_DGP 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 5929.906 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; XAGGGAGGGCGGCGGGACA ; loop_ _Residue_seq_code _Residue_label 1 3D1 2 DA 3 DG 4 DG 5 DG 6 DA 7 DG 8 DG 9 DG 10 DC 11 DG 12 DG 13 DC 14 DG 15 DG 16 DG 17 DA 18 DC 19 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_3D1 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol _BMRB_code 3D1 _PDB_code 3D1 _Standard_residue_derivative . _Molecular_mass 251.242 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C4 C4 C . 0 . ? N3 N3 N . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? C5 C5 C . 0 . ? N7 N7 N . 0 . ? C8 C8 C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? H5' H5' H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H1' H1' H . 0 . ? H2 H2 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H8 H8 H . 0 . ? H2'1 H2'1 H . 0 . ? H2'2 H2'2 H . 0 . ? H3' H3' H . 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 O5' C5' ? ? SING O5' H5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C1' N9 ? ? SING C1' C2' ? ? SING C1' H1' ? ? SING N9 C4 ? ? SING N9 C8 ? ? DOUB C4 N3 ? ? SING C4 C5 ? ? SING N3 C2 ? ? DOUB C2 N1 ? ? SING C2 H2 ? ? SING N1 C6 ? ? SING C6 N6 ? ? DOUB C6 C5 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? SING C5 N7 ? ? DOUB N7 C8 ? ? SING C8 H8 ? ? SING C2' C3' ? ? SING C2' H2'1 ? ? SING C2' H2'2 ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING O3' H1 ? ? stop_ save_ ############# # Ligands # ############# save_DGP _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_DGP (2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE)" _BMRB_code DGP _PDB_code DGP _Molecular_mass 347.221 _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 P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 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 P OP1 ? ? SING P OP2 ? ? SING P OP3 ? ? SING P O5' ? ? SING OP2 HOP2 ? ? SING OP3 HOP3 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? 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 "3600 uM 1H DNA (5'-D(*(DA5)P*AP*GP*GP*GP*AP*GP*GP*GP*CP*GP*GP*CP*GP*GP*GP*AP*CP*(DA3)P*-3')(DGP), 90% H2O/10% D2O" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3600 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 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_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 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_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _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' 50 . mM pH 7.0 . pH pressure 760 . mmHg temperature 288 . 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' 50 . mM pH 7 . pH pressure 760 . mmHg temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7 . pH pressure 760 . mmHg temperature 278 . 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 4.88 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 TOCSY' '2D 1H-1H NOESY' '2D 1H-1H COSY' '2D 1H-13C HSQC' 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 3D1 H1' H 6.139 . . 2 1 1 3D1 H2 H 7.822 . . 3 1 1 3D1 H2'1 H 2.356 . . 4 1 1 3D1 H2'2 H 2.417 . . 5 1 1 3D1 H3' H 4.663 . . 6 1 1 3D1 H4' H 4.017 . . 7 1 1 3D1 H5'1 H 3.514 . . 8 1 1 3D1 H5'2 H 3.511 . . 9 1 1 3D1 H8 H 8.029 . . 10 2 2 DA H1' H 5.932 . . 11 2 2 DA H2 H 7.796 . . 12 2 2 DA H2' H 2.186 . . 13 2 2 DA H2'' H 2.546 . . 14 2 2 DA H3' H 4.812 . . 15 2 2 DA H4' H 4.047 . . 16 2 2 DA H5' H 3.463 . . 17 2 2 DA H5'' H 3.824 . . 18 2 2 DA H8 H 7.906 . . 19 3 3 DG H1 H 11.893 . . 20 3 3 DG H1' H 6.138 . . 21 3 3 DG H2' H 2.864 . . 22 3 3 DG H2'' H 3.087 . . 23 3 3 DG H3' H 4.970 . . 24 3 3 DG H4' H 4.470 . . 25 3 3 DG H5' H 3.982 . . 26 3 3 DG H5'' H 4.119 . . 27 3 3 DG H8 H 8.113 . . 28 4 4 DG H1 H 11.314 . . 29 4 4 DG H1' H 6.135 . . 30 4 4 DG H2' H 2.617 . . 31 4 4 DG H2'' H 2.888 . . 32 4 4 DG H3' H 5.021 . . 33 4 4 DG H4' H 4.551 . . 34 4 4 DG H5' H 4.293 . . 35 4 4 DG H5'' H 4.328 . . 36 4 4 DG H8 H 7.683 . . 37 5 5 DG H1 H 11.150 . . 38 5 5 DG H1' H 6.401 . . 39 5 5 DG H2' H 2.700 . . 40 5 5 DG H2'' H 2.593 . . 41 5 5 DG H3' H 5.133 . . 42 5 5 DG H4' H 4.642 . . 43 5 5 DG H5' H 4.299 . . 44 5 5 DG H5'' H 4.398 . . 45 5 5 DG H8 H 7.669 . . 46 6 6 DA H1' H 6.668 . . 47 6 6 DA H2 H 8.291 . . 48 6 6 DA H2' H 2.925 . . 49 6 6 DA H2'' H 2.907 . . 50 6 6 DA H3' H 5.223 . . 51 6 6 DA H4' H 4.691 . . 52 6 6 DA H5' H 4.301 . . 53 6 6 DA H5'' H 4.384 . . 54 6 6 DA H8 H 8.520 . . 55 7 7 DG H1 H 11.267 . . 56 7 7 DG H1' H 6.058 . . 57 7 7 DG H2' H 2.373 . . 58 7 7 DG H2'' H 2.886 . . 59 7 7 DG H3' H 5.162 . . 60 7 7 DG H4' H 4.497 . . 61 7 7 DG H5' H 4.235 . . 62 7 7 DG H5'' H 4.378 . . 63 7 7 DG H8 H 7.969 . . 64 8 8 DG H1 H 11.505 . . 65 8 8 DG H1' H 6.135 . . 66 8 8 DG H2' H 2.686 . . 67 8 8 DG H2'' H 2.833 . . 68 8 8 DG H3' H 5.091 . . 69 8 8 DG H4' H 4.578 . . 70 8 8 DG H5' H 4.261 . . 71 8 8 DG H5'' H 4.402 . . 72 8 8 DG H8 H 7.970 . . 73 9 9 DG H1 H 11.384 . . 74 9 9 DG H1' H 6.430 . . 75 9 9 DG H2' H 2.625 . . 76 9 9 DG H2'' H 2.555 . . 77 9 9 DG H3' H 5.027 . . 78 9 9 DG H4' H 4.626 . . 79 9 9 DG H5' H 4.291 . . 80 9 9 DG H5'' H 4.309 . . 81 9 9 DG H8 H 7.778 . . 82 10 10 DC H1' H 6.471 . . 83 10 10 DC H2' H 2.434 . . 84 10 10 DC H2'' H 2.772 . . 85 10 10 DC H3' H 4.995 . . 86 10 10 DC H4' H 4.571 . . 87 10 10 DC H5 H 6.167 . . 88 10 10 DC H5' H 4.300 . . 89 10 10 DC H5'' H 4.380 . . 90 10 10 DC H6 H 8.005 . . 91 11 11 DG H1 H 11.244 . . 92 11 11 DG H1' H 6.271 . . 93 11 11 DG H2' H 2.946 . . 94 11 11 DG H2'' H 2.978 . . 95 11 11 DG H3' H 4.899 . . 96 11 11 DG H4' H 4.585 . . 97 11 11 DG H5' H 4.356 . . 98 11 11 DG H5'' H 4.451 . . 99 11 11 DG H8 H 7.646 . . 100 12 12 DG H1 H 11.178 . . 101 12 12 DG H1' H 6.480 . . 102 12 12 DG H2' H 2.685 . . 103 12 12 DG H2'' H 2.621 . . 104 12 12 DG H3' H 5.095 . . 105 12 12 DG H4' H 4.680 . . 106 12 12 DG H5' H 4.268 . . 107 12 12 DG H5'' H 4.373 . . 108 12 12 DG H8 H 7.924 . . 109 13 13 DC H1' H 6.494 . . 110 13 13 DC H2' H 2.401 . . 111 13 13 DC H2'' H 2.743 . . 112 13 13 DC H3' H 5.098 . . 113 13 13 DC H4' H 4.626 . . 114 13 13 DC H5 H 6.175 . . 115 13 13 DC H5' H 4.293 . . 116 13 13 DC H5'' H 4.381 . . 117 13 13 DC H6 H 8.000 . . 118 14 14 DG H1 H 11.241 . . 119 14 14 DG H1' H 6.035 . . 120 14 14 DG H2' H 2.314 . . 121 14 14 DG H2'' H 2.822 . . 122 14 14 DG H3' H 5.159 . . 123 14 14 DG H4' H 4.500 . . 124 14 14 DG H5' H 4.293 . . 125 14 14 DG H5'' H 4.332 . . 126 14 14 DG H8 H 7.975 . . 127 15 15 DG H1 H 11.438 . . 128 15 15 DG H1' H 5.933 . . 129 15 15 DG H2' H 2.660 . . 130 15 15 DG H2'' H 2.635 . . 131 15 15 DG H3' H 5.069 . . 132 15 15 DG H4' H 4.517 . . 133 15 15 DG H5' H 4.191 . . 134 15 15 DG H5'' H 4.256 . . 135 15 15 DG H8 H 7.957 . . 136 16 16 DG H1 H 10.975 . . 137 16 16 DG H1' H 6.057 . . 138 16 16 DG H2' H 2.314 . . 139 16 16 DG H2'' H 2.732 . . 140 16 16 DG H3' H 4.956 . . 141 16 16 DG H4' H 4.512 . . 142 16 16 DG H5' H 4.183 . . 143 16 16 DG H5'' H 4.263 . . 144 16 16 DG H8 H 7.402 . . 145 17 17 DA H1' H 6.010 . . 146 17 17 DA H2 H 7.703 . . 147 17 17 DA H2' H 2.477 . . 148 17 17 DA H2'' H 2.492 . . 149 17 17 DA H3' H 4.853 . . 150 17 17 DA H4' H 4.340 . . 151 17 17 DA H5' H 4.179 . . 152 17 17 DA H5'' H 4.231 . . 153 17 17 DA H8 H 8.136 . . 154 18 18 DC H1' H 5.648 . . 155 18 18 DC H2' H 1.510 . . 156 18 18 DC H2'' H 1.949 . . 157 18 18 DC H3' H 4.420 . . 158 18 18 DC H4' H 3.623 . . 159 18 18 DC H5 H 5.474 . . 160 18 18 DC H5' H 3.755 . . 161 18 18 DC H5'' H 3.749 . . 162 18 18 DC H6 H 7.257 . . 163 19 19 DA H1' H 6.052 . . 164 19 19 DA H2 H 7.762 . . 165 19 19 DA H2' H 2.583 . . 166 19 19 DA H2'' H 2.400 . . 167 19 19 DA H3' H 4.482 . . 168 19 19 DA H4' H 3.976 . . 169 19 19 DA H5' H 3.735 . . 170 19 19 DA H5'' H 3.772 . . 171 19 19 DA H8 H 8.018 . . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H COSY' '2D 1H-13C HSQC' 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 DGP HN1 H 11.896 . . 2 101 1 DGP H1' H 6.253 . . 3 101 1 DGP H2' H 2.970 . . 4 101 1 DGP H2'' H 2.876 . . 5 101 1 DGP H3' H 4.725 . . 6 101 1 DGP H4' H 4.269 . . 7 101 1 DGP H8 H 8.101 . . stop_ save_