data_34435 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Intercalation of heterocyclic ligand between quartets in G-rich tetrahelical structure ; _BMRB_accession_number 34435 _BMRB_flat_file_name bmr34435.str _Entry_type original _Submission_date 2019-09-24 _Accession_date 2019-09-24 _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 Kotar A. . . 2 Kocman V. . . 3 Plavec J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 235 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-12-06 original BMRB . stop_ _Original_release_date 2019-12-04 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Intercalation of heterocyclic ligand between quartets in G-rich tetrahelical structure. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31750579 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Plavec J. . . 2 Kocman V. . . 3 Kotar A. . . stop_ _Journal_abbreviation Chemistry _Journal_volume . _Journal_issue . _Journal_ISSN 0947-6539 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name VK2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_LWQ 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 9888.333 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; GGGAGCGAGGGAGCGAGGGA GCGAGGGAGCG ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DG 3 DG 4 DA 5 DG 6 DC 7 DG 8 DA 9 DG 10 DG 11 DG 12 DA 13 DG 14 DC 15 DG 16 DA 17 DG 18 DG 19 DG 20 DA 21 DG 22 DC 23 DG 24 DA 25 DG 26 DG 27 DG 28 DA 29 DG 30 DC 31 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_LWQ _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_LWQ (~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide)" _BMRB_code LWQ _PDB_code LWQ _Molecular_mass 449.504 _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 N1 N1 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C10 C10 C . 0 . ? C13 C13 C . 0 . ? C15 C15 C . 0 . ? C17 C17 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C24 C24 C . 0 . ? C26 C26 C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? O1 O1 O . 0 . ? N2 N2 N . 0 . ? O2 O2 O . 0 . ? C9 C9 C . 0 . ? N4 N4 N . 1 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C14 C14 C . 0 . ? C16 C16 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? N5 N5 N . 1 . ? C23 C23 C . 0 . ? C25 C25 C . 0 . ? C27 C27 C . 0 . ? H5 H5 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H9 H9 H . 0 . ? H11 H11 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H16 H16 H . 0 . ? H19 H19 H . 0 . ? H18 H18 H . 0 . ? H20 H20 H . 0 . ? H1 H1 H . 0 . ? H4 H4 H . 0 . ? H8 H8 H . 0 . ? H10 H10 H . 0 . ? H12 H12 H . 0 . ? H15 H15 H . 0 . ? H17 H17 H . 0 . ? H23 H23 H . 0 . ? H22 H22 H . 0 . ? H21 H21 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 C27 N5 ? ? DOUB C25 C24 ? ? SING C25 C20 ? ? SING C24 C23 ? ? DOUB N5 C20 ? ? SING N5 C21 ? ? SING C20 C19 ? ? DOUB C23 C22 ? ? DOUB C21 C9 ? ? SING C19 C22 ? ? DOUB C19 C18 ? ? SING C9 C18 ? ? SING C9 N2 ? ? DOUB O2 C7 ? ? SING N2 C7 ? ? SING C7 C3 ? ? DOUB C3 C4 ? ? SING C3 N1 ? ? SING C4 C5 ? ? DOUB N1 C2 ? ? DOUB C17 C16 ? ? SING C17 C12 ? ? SING C16 C15 ? ? DOUB C13 C12 ? ? SING C13 C8 ? ? DOUB C5 C1 ? ? SING C2 C1 ? ? SING C2 C6 ? ? SING C12 C11 ? ? SING N3 C8 ? ? SING N3 C6 ? ? DOUB C8 C10 ? ? DOUB C15 C14 ? ? DOUB C6 O1 ? ? SING C11 C14 ? ? DOUB C11 N4 ? ? SING C10 N4 ? ? SING N4 C26 ? ? SING N3 H5 ? ? SING C4 H2 ? ? SING C5 H3 ? ? SING C10 H6 ? ? SING C13 H7 ? ? SING C15 H9 ? ? SING C17 H11 ? ? SING C21 H13 ? ? SING C22 H14 ? ? SING C24 H16 ? ? SING C26 H19 ? ? SING C26 H18 ? ? SING C26 H20 ? ? SING C1 H1 ? ? SING N2 H4 ? ? SING C14 H8 ? ? SING C16 H10 ? ? SING C18 H12 ? ? SING C23 H15 ? ? SING C25 H17 ? ? SING C27 H23 ? ? SING C27 H22 ? ? SING C27 H21 ? ? 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 _Details $entity_1 'chemical synthesis' . . . . . 'This sequence occurs naturally in PLEKHG3 human gene' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.35 mM VK2, 100 mM LiCl, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.35 mM 'natural abundance' LiCl 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.35 mM 10% Residue-specific labrelling VK2, 100 mM LiCl, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.35 mM '10% Residue-specific labrelling' LiCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task 'chemical shift assignment' collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Amber _Version 18 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model 'ASC Agilent Technologies Superconducting Magnet' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model 'Oxford Superconducting Magnet' _Field_strength 800 _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_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 100 . mM pH 6.0 . pH pressure 1 . atm temperature 273 . 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 TMS H 1 'methyl protons' ppm 0 external 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-13C HSQC aromatic' '2D 1H-15N HSQC' 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 DG H1 H 11.090 0.000 2 2 1 1 DG H1' H 5.841 0.013 2 3 1 1 DG H2' H 2.089 0.004 2 4 1 1 DG H2'' H 2.219 0.006 2 5 1 1 DG H3' H 4.662 0.008 2 6 1 1 DG H4' H 4.049 0.006 2 7 1 1 DG H8 H 7.655 0.005 2 8 2 2 DG H1 H 10.739 0.000 2 9 2 2 DG H1' H 5.594 0.001 2 10 2 2 DG H2' H 2.113 0.007 2 11 2 2 DG H2'' H 2.218 0.008 2 12 2 2 DG H3' H 4.782 0.007 2 13 2 2 DG H4' H 4.075 0.006 2 14 2 2 DG H8 H 7.664 0.004 2 15 3 3 DG H1 H 10.680 0.000 2 16 3 3 DG H1' H 5.705 0.012 2 17 3 3 DG H2' H 2.430 0.008 2 18 3 3 DG H2'' H 2.497 0.007 2 19 3 3 DG H3' H 4.844 0.009 2 20 3 3 DG H8 H 7.683 0.011 2 21 4 4 DA H1' H 6.181 0.012 2 22 4 4 DA H2' H 2.418 0.032 2 23 4 4 DA H2'' H 2.685 0.027 2 24 4 4 DA H3' H 4.332 0.010 2 25 4 4 DA H4' H 4.013 0.005 2 26 4 4 DA H8 H 7.942 0.008 2 27 5 5 DG H1 H 12.928 0.005 2 28 5 5 DG H1' H 5.867 0.201 2 29 5 5 DG H2' H 2.515 0.007 2 30 5 5 DG H2'' H 2.420 0.012 2 31 5 5 DG H3' H 4.824 0.002 2 32 5 5 DG H4' H 4.206 0.026 2 33 5 5 DG H8 H 7.954 0.008 2 34 6 6 DC H1' H 6.017 0.009 1 35 6 6 DC H2' H 2.094 0.004 1 36 6 6 DC H2'' H 1.366 0.007 1 37 6 6 DC H3' H 4.743 0.022 1 38 6 6 DC H4' H 4.172 0.000 1 39 6 6 DC H5 H 4.899 0.010 1 40 6 6 DC H6 H 6.887 0.000 1 41 7 7 DG H1 H 10.284 0.023 1 42 7 7 DG H1' H 6.022 0.009 1 43 7 7 DG H2' H 2.889 0.007 1 44 7 7 DG H2'' H 3.046 0.007 1 45 7 7 DG H3' H 4.691 0.012 1 46 7 7 DG H4' H 4.477 0.022 1 47 7 7 DG H5' H 4.113 0.004 1 48 7 7 DG H8 H 8.111 0.055 1 49 8 8 DA H1' H 5.423 0.040 1 50 8 8 DA H2 H 7.759 0.011 1 51 8 8 DA H2' H 1.644 0.016 1 52 8 8 DA H2'' H -0.129 0.008 1 53 8 8 DA H3' H 4.434 0.000 1 54 8 8 DA H4' H 4.267 0.015 1 55 8 8 DA H5' H 3.880 0.000 1 56 8 8 DA H8 H 7.073 0.006 1 57 9 9 DG H1 H 10.165 0.004 2 58 9 9 DG H1' H 5.828 0.009 2 59 9 9 DG H2' H 2.089 0.007 2 60 9 9 DG H2'' H 1.434 0.003 2 61 9 9 DG H3' H 4.491 0.000 2 62 9 9 DG H4' H 4.114 0.006 2 63 9 9 DG H8 H 6.919 0.016 2 64 10 10 DG H1 H 10.917 0.010 2 65 10 10 DG H1' H 5.803 0.009 2 66 10 10 DG H2' H 2.095 0.007 2 67 10 10 DG H2'' H 1.443 0.003 2 68 10 10 DG H3' H 4.433 0.015 2 69 10 10 DG H4' H 4.077 0.006 2 70 10 10 DG H8 H 8.032 0.012 2 71 11 11 DG H1 H 10.137 0.073 2 72 11 11 DG H1' H 5.868 0.016 2 73 11 11 DG H2' H 2.818 0.005 2 74 11 11 DG H2'' H 2.575 0.032 2 75 11 11 DG H3' H 4.486 0.006 2 76 11 11 DG H4' H 4.083 0.006 2 77 11 11 DG H8 H 8.035 0.005 2 78 12 12 DA H1' H 5.445 0.017 2 79 12 12 DA H2 H 7.918 0.008 2 80 12 12 DA H2' H 2.264 0.007 2 81 12 12 DA H2'' H 0.967 0.007 2 82 12 12 DA H3' H 4.736 0.009 2 83 12 12 DA H4' H 4.263 0.012 2 84 12 12 DA H5' H 4.012 0.007 2 85 12 12 DA H8 H 7.397 0.009 2 86 13 13 DG H1 H 12.776 0.004 2 87 13 13 DG H1' H 5.359 0.053 2 88 13 13 DG H2' H 2.418 0.030 2 89 13 13 DG H2'' H 2.493 0.009 2 90 13 13 DG H3' H 4.735 0.004 2 91 13 13 DG H4' H 4.259 0.006 2 92 13 13 DG H8 H 7.845 0.003 2 93 14 14 DC H1' H 5.873 0.006 2 94 14 14 DC H2' H 1.515 0.012 2 95 14 14 DC H2'' H 2.091 0.002 2 96 14 14 DC H3' H 4.665 0.009 2 97 14 14 DC H4' H 4.079 0.014 2 98 14 14 DC H5 H 4.986 0.004 2 99 14 14 DC H6 H 6.945 0.003 2 100 15 15 DG H1 H 10.771 0.000 2 101 15 15 DG H1' H 5.445 0.005 2 102 15 15 DG H2' H 2.245 0.009 2 103 15 15 DG H2'' H 2.493 0.023 2 104 15 15 DG H3' H 4.556 0.004 2 105 15 15 DG H4' H 4.244 0.021 2 106 15 15 DG H8 H 8.036 0.018 2 107 16 16 DA H1' H 5.461 0.006 1 108 16 16 DA H2 H 7.747 0.003 1 109 16 16 DA H2' H 2.641 0.002 1 110 16 16 DA H2'' H 2.341 0.004 1 111 16 16 DA H3' H 4.612 0.011 1 112 16 16 DA H8 H 7.605 0.002 1 113 17 17 DG H1 H 11.090 0.000 2 114 17 17 DG H1' H 5.841 0.013 2 115 17 17 DG H2' H 2.089 0.004 2 116 17 17 DG H2'' H 2.219 0.006 2 117 17 17 DG H3' H 4.662 0.008 2 118 17 17 DG H4' H 4.049 0.006 2 119 17 17 DG H8 H 7.655 0.005 2 120 18 18 DG H1 H 10.739 0.000 2 121 18 18 DG H1' H 5.594 0.001 2 122 18 18 DG H2' H 2.113 0.007 2 123 18 18 DG H2'' H 2.218 0.008 2 124 18 18 DG H3' H 4.782 0.007 2 125 18 18 DG H4' H 4.075 0.006 2 126 18 18 DG H8 H 7.664 0.004 2 127 19 19 DG H1 H 10.680 0.000 2 128 19 19 DG H1' H 5.705 0.012 2 129 19 19 DG H2' H 2.430 0.008 2 130 19 19 DG H2'' H 2.497 0.007 2 131 19 19 DG H3' H 4.844 0.009 2 132 19 19 DG H8 H 7.683 0.011 2 133 20 20 DA H1' H 6.181 0.012 2 134 20 20 DA H2' H 2.685 0.027 2 135 20 20 DA H2'' H 2.418 0.032 2 136 20 20 DA H3' H 4.332 0.010 2 137 20 20 DA H4' H 4.013 0.005 2 138 20 20 DA H8 H 7.942 0.008 2 139 21 21 DG H1 H 12.928 0.005 2 140 21 21 DG H1' H 5.867 0.201 2 141 21 21 DG H2' H 2.515 0.007 2 142 21 21 DG H2'' H 2.420 0.012 2 143 21 21 DG H3' H 4.824 0.002 2 144 21 21 DG H4' H 4.206 0.026 2 145 21 21 DG H8 H 7.954 0.008 2 146 22 22 DC H1' H 6.017 0.009 1 147 22 22 DC H2' H 2.094 0.004 1 148 22 22 DC H2'' H 1.366 0.007 1 149 22 22 DC H3' H 4.743 0.022 1 150 22 22 DC H4' H 4.172 0.000 1 151 22 22 DC H5 H 4.899 0.010 1 152 22 22 DC H6 H 6.832 0.006 1 153 23 23 DG H1 H 10.324 0.023 1 154 23 23 DG H1' H 6.022 0.009 1 155 23 23 DG H2' H 2.889 0.007 1 156 23 23 DG H2'' H 3.046 0.007 1 157 23 23 DG H3' H 4.691 0.012 1 158 23 23 DG H4' H 4.477 0.022 1 159 23 23 DG H5' H 4.113 0.004 1 160 23 23 DG H8 H 8.283 0.055 1 161 24 24 DA H1' H 5.423 0.040 1 162 24 24 DA H2 H 7.759 0.011 1 163 24 24 DA H2' H 1.644 0.016 1 164 24 24 DA H2'' H -0.129 0.008 1 165 24 24 DA H3' H 4.434 0.000 1 166 24 24 DA H4' H 4.267 0.015 1 167 24 24 DA H5' H 3.880 0.000 1 168 24 24 DA H8 H 7.306 0.006 1 169 25 25 DG H1 H 10.165 0.004 2 170 25 25 DG H1' H 5.828 0.009 2 171 25 25 DG H2' H 2.089 0.007 2 172 25 25 DG H2'' H 1.434 0.003 2 173 25 25 DG H3' H 4.491 0.000 2 174 25 25 DG H4' H 4.114 0.006 2 175 25 25 DG H8 H 6.919 0.016 2 176 26 26 DG H1 H 10.917 0.010 2 177 26 26 DG H1' H 5.803 0.009 2 178 26 26 DG H2' H 2.095 0.007 2 179 26 26 DG H2'' H 1.443 0.003 2 180 26 26 DG H3' H 4.433 0.015 2 181 26 26 DG H4' H 4.077 0.006 2 182 26 26 DG H8 H 8.032 0.012 2 183 27 27 DG H1 H 10.137 0.073 2 184 27 27 DG H1' H 5.868 0.016 2 185 27 27 DG H2' H 2.818 0.005 2 186 27 27 DG H2'' H 2.575 0.032 2 187 27 27 DG H3' H 4.486 0.006 2 188 27 27 DG H4' H 4.083 0.006 2 189 27 27 DG H8 H 8.035 0.005 2 190 28 28 DA H1' H 5.445 0.017 2 191 28 28 DA H2 H 7.918 0.008 2 192 28 28 DA H2' H 2.264 0.007 2 193 28 28 DA H2'' H 0.967 0.007 2 194 28 28 DA H3' H 4.736 0.009 2 195 28 28 DA H4' H 4.263 0.012 2 196 28 28 DA H5' H 4.012 0.007 2 197 28 28 DA H8 H 7.429 0.009 2 198 29 29 DG H1 H 12.776 0.004 2 199 29 29 DG H1' H 5.359 0.053 2 200 29 29 DG H2' H 2.418 0.030 2 201 29 29 DG H2'' H 2.493 0.009 2 202 29 29 DG H3' H 4.735 0.004 2 203 29 29 DG H4' H 4.259 0.006 2 204 29 29 DG H8 H 7.845 0.003 2 205 30 30 DC H1' H 5.873 0.006 2 206 30 30 DC H2' H 2.091 0.002 2 207 30 30 DC H2'' H 1.515 0.012 2 208 30 30 DC H3' H 4.665 0.009 2 209 30 30 DC H4' H 4.079 0.014 2 210 30 30 DC H5 H 4.986 0.004 2 211 30 30 DC H6 H 6.945 0.003 2 212 31 31 DG H1' H 5.445 0.005 2 213 31 31 DG H2' H 2.245 0.009 2 214 31 31 DG H2'' H 2.493 0.023 2 215 31 31 DG H3' H 4.556 0.004 2 216 31 31 DG H4' H 4.244 0.021 2 217 31 31 DG H8 H 8.036 0.018 2 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC aromatic' '2D 1H-15N HSQC' 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_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 LWQ H8 H 7.816 0.010 4 2 101 1 LWQ H11 H 7.816 0.010 4 3 101 1 LWQ H14 H 7.816 0.010 4 4 101 1 LWQ H17 H 7.816 0.010 4 5 101 1 LWQ H18 H 4.678 0.010 6 6 101 1 LWQ H19 H 4.678 0.010 6 7 101 1 LWQ H20 H 4.678 0.010 6 8 101 1 LWQ H21 H 4.678 0.010 6 9 101 1 LWQ H22 H 4.678 0.010 6 10 101 1 LWQ H23 H 4.678 0.010 6 11 101 1 LWQ H6 H 8.976 0.012 2 12 101 1 LWQ H13 H 8.976 0.012 2 13 101 1 LWQ H7 H 8.753 0.005 2 14 101 1 LWQ H12 H 8.753 0.005 2 15 101 1 LWQ H4 H 10.913 0.006 2 16 101 1 LWQ H5 H 10.913 0.006 2 17 101 1 LWQ H1 H 8.094 0.113 2 18 101 1 LWQ H2 H 8.094 0.113 2 stop_ save_