data_19594 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a G-quadruplex bound to the bisquinolinium compound Phen-DC3 ; _BMRB_accession_number 19594 _BMRB_flat_file_name bmr19594.str _Entry_type original _Submission_date 2013-11-01 _Accession_date 2013-11-01 _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 Chung 'Wan Jun' . . 2 Heddi Brahim . . 3 Hamon Florian . . 4 Teulade-Fichou Marie-Paule . . 5 Phan 'Anh Tuan' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 194 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-01-31 update BMRB 'update entry citation' 2014-01-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of a G-quadruplex Bound to the Bisquinolinium Compound Phen-DC3.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24356977 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chung 'Wan Jun' . . 2 Heddi Brahim . . 3 Hamon Florian . . 4 Teulade-Fichou Marie-Paule . . 5 Phan 'Anh Tuan' . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 53 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 999 _Page_last 1002 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'G-quadruplex bound to the bisquinolinium compound Phen-DC3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*G)-3')' $DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') PQ3 $entity_PQ3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 'DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*G)-3')' _Molecular_mass 7691.996 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; TGAGGGTGGTGAGGGTGGGG AAGG ; 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 DT 11 DG 12 DA 13 DG 14 DG 15 DG 16 DT 17 DG 18 DG 19 DG 20 DG 21 DA 22 DA 23 DG 24 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_PQ3 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_PQ3 (N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide)" _BMRB_code PQ3 _PDB_code PQ3 _Molecular_mass 550.609 _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 C4 C4 C . 0 . ? C5 C5 C . 0 . ? C3 C3 C . 0 . ? C2 C2 C . 0 . ? C17 C17 C . 0 . ? C17' C17' C . 0 . ? C2' C2' C . 0 . ? C1 C1 C . 0 . ? C9 C9 C . 0 . ? C13 C13 C . 0 . ? C5' C5' C . 0 . ? C6 C6 C . 0 . ? C1' C1' C . 0 . ? C3' C3' C . 0 . ? C4' C4' C . 0 . ? C6' C6' C . 0 . ? C12 C12 C . 0 . ? C7' C7' C . 0 . ? C16' C16' C . 0 . ? C15' C15' C . 0 . ? C10' C10' C . 0 . ? C8' C8' C . 0 . ? C14' C14' C . 0 . ? C11 C11 C . 0 . ? C11' C11' C . 0 . ? C13' C13' C . 0 . ? C12' C12' C . 0 . ? C14 C14 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C16 C16 C . 0 . ? C15 C15 C . 0 . ? C10 C10 C . 0 . ? C9' C9' C . 0 . ? N1 N1 N . 0 . ? N2 N2 N . 0 . ? N3' N3' N . 0 . ? N2' N2' N . 0 . ? N1' N1' N . 0 . ? N3 N3 N . 0 . ? O1' O1' O . 0 . ? O1 O1 O . 0 . ? HH HH H . 0 . ? HJ HJ H . 0 . ? HK HK H . 0 . ? HI1 HI1 H . 0 . ? HI2 HI2 H . 0 . ? HI3 HI3 H . 0 . ? HE HE H . 0 . ? HK' HK' H . 0 . ? HJ' HJ' H . 0 . ? HH' HH' H . 0 . ? HF HF H . 0 . ? HB' HB' H . 0 . ? HC' HC' H . 0 . ? HD' HD' H . 0 . ? HG HG H . 0 . ? HG' HG' H . 0 . ? HE' HE' H . 0 . ? HF' HF' H . 0 . ? HD HD H . 0 . ? HC HC H . 0 . ? HB HB H . 0 . ? HI2' HI2' H . 0 . ? HI3' HI3' H . 0 . ? HI1' HI1' H . 0 . ? HA HA H . 0 . ? HA' HA' 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 C4 C3 ? ? SING C4 C5 ? ? SING C3 C2 ? ? DOUB O1 C6 ? ? SING C9 N3 ? ? SING C6 C5 ? ? SING C6 N2 ? ? DOUB C5 N1 ? ? DOUB C2 C1 ? ? SING C2 C17 ? ? SING C1 C1' ? ? DOUB C8 N3 ? ? SING C8 C7 ? ? SING N3 C10 ? ? SING N2 C7 ? ? SING N1 C17 ? ? DOUB C17 C17' ? ? DOUB C1' C2' ? ? DOUB C7 C16 ? ? DOUB C10 C11 ? ? SING C10 C15 ? ? SING C11 C12 ? ? SING C2' C17' ? ? SING C2' C3' ? ? SING C17' N1' ? ? SING C16 C15 ? ? DOUB C15 C14 ? ? DOUB C3' C4' ? ? DOUB N1' C5' ? ? DOUB C12 C13 ? ? SING C14 C13 ? ? SING C5' C4' ? ? SING C5' C6' ? ? SING N2' C6' ? ? SING N2' C7' ? ? DOUB C6' O1' ? ? DOUB C16' C7' ? ? SING C16' C15' ? ? SING C7' C8' ? ? DOUB C14' C15' ? ? SING C14' C13' ? ? SING C15' C10' ? ? DOUB C8' N3' ? ? DOUB C13' C12' ? ? SING C10' N3' ? ? DOUB C10' C11' ? ? SING N3' C9' ? ? SING C12' C11' ? ? SING C4 HH ? ? SING C3 HJ ? ? SING C1 HK ? ? SING C9 HI1 ? ? SING C9 HI2 ? ? SING C9 HI3 ? ? SING C13 HE ? ? SING C1' HK' ? ? SING C3' HJ' ? ? SING C4' HH' ? ? SING C12 HF ? ? SING C16' HB' ? ? SING C8' HC' ? ? SING C14' HD' ? ? SING C11 HG ? ? SING C11' HG' ? ? SING C13' HE' ? ? SING C12' HF' ? ? SING C14 HD ? ? SING C8 HC ? ? SING C16 HB ? ? SING C9' HI2' ? ? SING C9' HI3' ? ? SING C9' HI1' ? ? SING N2 HA ? ? SING N2' HA' ? ? 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 $DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') . . . . . . 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 $DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') 'chemical synthesis' . . . . . $entity_PQ3 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') . mM 0.2 2 'natural abundance' $entity_PQ3 . mM 0.2 2 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') 1 mM 'natural abundance' $entity_PQ3 1 mM '[U-100% 13C]-CH3' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') . mM 0.2 2 'natural abundance' $entity_PQ3 . mM 0.2 2 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 700 _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_2 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_13C-filtered_HSQC-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-filtered HSQC-NOESY' _Sample_label $sample_3 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' 90 . mM pH 7 . pH 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' 45 . mM pH 7 . pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 0.00 internal direct . . . 1.000000000 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_chem_shift_list_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 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*G)-3')' _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 5.670 0.003 1 2 1 1 DT H2' H 1.342 0.002 1 3 1 1 DT H2'' H 1.849 0.002 1 4 1 1 DT H3' H 4.326 0.001 1 5 1 1 DT H4' H 3.702 0.004 1 6 1 1 DT H5' H 3.352 0.002 2 7 1 1 DT H5'' H 3.352 0.002 2 8 1 1 DT H6 H 7.059 0.005 1 9 1 1 DT H71 H 1.490 0.008 2 10 1 1 DT H72 H 1.490 0.008 2 11 1 1 DT H73 H 1.490 0.008 2 12 2 2 DG H1' H 5.116 0.004 1 13 2 2 DG H2' H 2.014 0.002 1 14 2 2 DG H2'' H 2.091 0.005 1 15 2 2 DG H3' H 4.637 0.001 1 16 2 2 DG H4' H 4.003 0.002 1 17 2 2 DG H5' H 3.633 0.004 1 18 2 2 DG H5'' H 3.721 0.002 1 19 2 2 DG H8 H 7.283 0.001 1 20 3 3 DA H1' H 5.998 0.002 1 21 3 3 DA H2' H 2.817 0.003 1 22 3 3 DA H2'' H 2.888 0.002 1 23 3 3 DA H3' H 5.123 0.002 1 24 3 3 DA H4' H 4.472 0.002 1 25 3 3 DA H8 H 8.030 0.001 1 26 4 4 DG H1 H 11.120 0.009 1 27 4 4 DG H1' H 6.060 0.003 1 28 4 4 DG H2' H 2.677 0.002 1 29 4 4 DG H2'' H 3.032 0.001 1 30 4 4 DG H3' H 4.951 0.001 1 31 4 4 DG H4' H 4.667 0.001 1 32 4 4 DG H8 H 7.892 0.004 1 33 5 5 DG H1 H 10.799 0.000 1 34 5 5 DG H1' H 6.014 0.003 1 35 5 5 DG H2' H 2.507 0.006 1 36 5 5 DG H2'' H 2.837 0.004 1 37 5 5 DG H3' H 5.008 0.003 1 38 5 5 DG H4' H 4.525 0.001 1 39 5 5 DG H8 H 7.464 0.005 1 40 6 6 DG H1 H 10.706 0.002 1 41 6 6 DG H1' H 6.403 0.001 1 42 6 6 DG H3' H 5.170 0.000 1 43 6 6 DG H4' H 4.595 0.001 1 44 6 6 DG H8 H 7.561 0.003 1 45 7 7 DT H1' H 6.555 0.005 1 46 7 7 DT H2' H 2.490 0.001 1 47 7 7 DT H2'' H 2.696 0.002 1 48 7 7 DT H3' H 5.128 0.001 1 49 7 7 DT H4' H 4.584 0.000 1 50 7 7 DT H6 H 7.891 0.001 1 51 7 7 DT H71 H 3.799 1.802 2 52 7 7 DT H72 H 3.799 1.802 2 53 7 7 DT H73 H 3.799 1.802 2 54 8 8 DG H1 H 11.114 0.008 1 55 8 8 DG H1' H 5.421 1.393 1 56 8 8 DG H2' H 2.226 0.001 1 57 8 8 DG H2'' H 2.818 0.002 1 58 8 8 DG H3' H 4.108 1.482 1 59 8 8 DG H4' H 4.599 0.000 1 60 8 8 DG H8 H 7.805 0.009 1 61 9 9 DG H1 H 11.252 0.001 1 62 9 9 DG H1' H 5.965 0.005 1 63 9 9 DG H2' H 2.490 0.003 1 64 9 9 DG H2'' H 2.764 0.002 1 65 9 9 DG H3' H 5.160 0.002 1 66 9 9 DG H8 H 7.798 0.116 1 67 10 10 DT H1' H 6.250 0.001 1 68 10 10 DT H2' H 2.300 0.000 1 69 10 10 DT H2'' H 2.491 0.000 1 70 10 10 DT H3' H 4.940 0.002 1 71 10 10 DT H4' H 4.315 0.000 1 72 10 10 DT H6 H 7.754 0.002 1 73 10 10 DT H71 H 2.009 0.004 2 74 10 10 DT H72 H 2.009 0.004 2 75 10 10 DT H73 H 2.009 0.004 2 76 11 11 DG H1' H 6.216 0.071 1 77 11 11 DG H2' H 2.702 0.000 1 78 11 11 DG H2'' H 2.813 0.002 1 79 11 11 DG H3' H 5.131 0.003 1 80 11 11 DG H4' H 4.428 0.001 1 81 11 11 DG H8 H 7.980 0.001 1 82 12 12 DA H1' H 6.519 0.001 1 83 12 12 DA H2' H 2.971 0.001 1 84 12 12 DA H2'' H 2.902 0.000 1 85 12 12 DA H3' H 5.226 0.001 1 86 12 12 DA H4' H 4.625 0.002 1 87 12 12 DA H8 H 8.429 0.002 1 88 13 13 DG H1 H 11.543 0.349 1 89 13 13 DG H1' H 5.978 0.001 1 90 13 13 DG H2' H 2.693 0.000 1 91 13 13 DG H2'' H 3.028 0.002 1 92 13 13 DG H3' H 5.008 0.002 1 93 13 13 DG H8 H 7.895 0.004 1 94 14 14 DG H1 H 10.931 0.001 1 95 14 14 DG H1' H 6.068 0.001 1 96 14 14 DG H2' H 2.503 0.004 1 97 14 14 DG H2'' H 2.854 0.001 1 98 14 14 DG H3' H 5.005 0.001 1 99 14 14 DG H4' H 4.543 0.000 1 100 14 14 DG H8 H 7.522 0.003 1 101 15 15 DG H1 H 10.919 0.004 1 102 15 15 DG H1' H 6.291 0.002 1 103 15 15 DG H2' H 2.681 0.001 2 104 15 15 DG H2'' H 2.681 0.001 2 105 15 15 DG H3' H 5.162 0.001 1 106 15 15 DG H4' H 4.550 0.004 1 107 15 15 DG H8 H 7.585 0.007 1 108 16 16 DT H1' H 6.556 0.003 1 109 16 16 DT H2' H 2.509 0.000 1 110 16 16 DT H2'' H 2.714 0.002 1 111 16 16 DT H3' H 5.129 0.002 1 112 16 16 DT H4' H 4.577 0.000 1 113 16 16 DT H6 H 7.873 0.000 1 114 16 16 DT H71 H 2.011 0.000 2 115 16 16 DT H72 H 2.011 0.000 2 116 16 16 DT H73 H 2.011 0.000 2 117 17 17 DG H1 H 10.702 0.006 1 118 17 17 DG H1' H 5.976 0.004 1 119 17 17 DG H4' H 4.594 0.000 1 120 17 17 DG H8 H 7.844 0.017 1 121 18 18 DG H1 H 11.105 0.000 1 122 18 18 DG H1' H 5.750 0.002 1 123 18 18 DG H2' H 2.531 0.001 2 124 18 18 DG H2'' H 2.531 0.001 2 125 18 18 DG H3' H 5.019 0.001 1 126 18 18 DG H4' H 4.426 0.003 1 127 18 18 DG H8 H 7.691 0.007 1 128 19 19 DG H1 H 10.525 0.002 1 129 19 19 DG H1' H 5.868 0.002 1 130 19 19 DG H2' H 1.433 0.003 1 131 19 19 DG H2'' H 1.940 0.001 1 132 19 19 DG H3' H 4.824 0.001 1 133 19 19 DG H4' H 4.592 0.001 1 134 19 19 DG H8 H 7.094 0.003 1 135 20 20 DG H1 H 10.525 0.000 1 136 20 20 DG H1' H 5.313 0.001 1 137 20 20 DG H2' H 2.619 0.001 1 138 20 20 DG H2'' H 2.771 0.001 1 139 20 20 DG H3' H 4.939 0.001 1 140 20 20 DG H4' H 4.593 0.001 1 141 20 20 DG H8 H 7.881 0.001 1 142 21 21 DA H1' H 5.412 0.001 1 143 21 21 DA H2' H 2.024 0.002 1 144 21 21 DA H2'' H 2.103 0.001 1 145 21 21 DA H3' H 4.366 0.000 1 146 21 21 DA H4' H 3.504 0.001 1 147 21 21 DA H8 H 7.862 0.001 1 148 22 22 DA H1' H 5.610 0.001 1 149 22 22 DA H2' H 2.353 0.000 1 150 22 22 DA H2'' H 2.619 0.003 1 151 22 22 DA H3' H 4.487 0.002 1 152 22 22 DA H4' H 4.004 0.000 1 153 22 22 DA H5' H 3.855 0.000 1 154 22 22 DA H5'' H 3.667 0.002 1 155 22 22 DA H8 H 7.444 0.001 1 156 23 23 DG H1' H 5.529 0.001 1 157 23 23 DG H2' H 1.672 0.002 1 158 23 23 DG H2'' H 2.569 0.002 1 159 23 23 DG H3' H 4.591 0.000 1 160 23 23 DG H4' H 4.064 0.001 1 161 23 23 DG H8 H 7.112 0.001 1 162 24 24 DG H1 H 11.290 0.002 1 163 24 24 DG H1' H 6.184 0.001 1 164 24 24 DG H2' H 3.269 0.001 1 165 24 24 DG H2'' H 2.529 0.001 1 166 24 24 DG H3' H 4.780 0.003 1 167 24 24 DG H4' H 4.088 0.002 1 168 24 24 DG H8 H 7.449 0.007 1 stop_ save_ save_assigned_chem_shift_list_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 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PQ3 _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 25 1 PQ3 HA' H 11.346 0.000 4 2 25 1 PQ3 HB H 8.985 0.000 4 3 25 1 PQ3 HB' H 8.926 0.000 4 4 25 1 PQ3 HC H 10.288 0.009 4 5 25 1 PQ3 HC' H 10.234 0.010 4 6 25 1 PQ3 HD H 7.776 0.000 4 7 25 1 PQ3 HD' H 7.784 0.005 4 8 25 1 PQ3 HDA H 12.141 0.005 4 9 25 1 PQ3 HDG H 8.120 0.001 4 10 25 1 PQ3 HE H 7.784 0.001 4 11 25 1 PQ3 HE' H 7.784 0.000 4 12 25 1 PQ3 HF H 8.007 0.003 4 13 25 1 PQ3 HF' H 8.063 0.002 4 14 25 1 PQ3 HG' H 8.181 0.001 4 15 25 1 PQ3 HH H 8.009 0.004 4 16 25 1 PQ3 HH' H 8.008 0.001 4 17 25 1 PQ3 HI1 H 4.574 0.006 4 18 25 1 PQ3 HI1' H 4.716 0.001 4 19 25 1 PQ3 HI2 H 4.574 0.006 4 20 25 1 PQ3 HI2' H 4.716 0.001 4 21 25 1 PQ3 HI3 H 4.574 0.006 4 22 25 1 PQ3 HI3' H 4.716 0.001 4 23 25 1 PQ3 HJ H 8.312 0.003 4 24 25 1 PQ3 HJ' H 8.312 0.003 4 25 25 1 PQ3 HK H 7.786 0.000 4 26 25 1 PQ3 HK' H 7.786 0.000 4 stop_ save_