data_30698 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Tau pre-mRNA Exon 10 Splicing Regulatory Element Bound to MH5 ; _BMRB_accession_number 30698 _BMRB_flat_file_name bmr30698.str _Entry_type original _Submission_date 2019-12-16 _Accession_date 2019-12-16 _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 Chen J. L. . 2 Fountain M. A. . 3 Disney M. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 9 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 156 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-15 original BMRB . stop_ _Original_release_date 2020-01-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Design, Optimization, and Study of Small Molecules That Target Tau Pre-mRNA and Affect Splicing ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32364710 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Jonathan L. . 2 Zhang Peiyuan . . 3 Abe Masahito . . 4 Aikawa Haruo . . 5 Zhang Liying . . 6 Frank Alexander J. . 7 Zembryski Timothy . . 8 Hubbs Christopher . . 9 Park HaJeung . . 10 Withka Jane . . 11 Steppan Claire . . 12 Rogers Lucy . . 13 Cabral Shawn . . 14 Pettersson Martin . . 15 Wager Travis T. . 16 Fountain Matthew A. . 17 Rumbaugh Gavin . . 18 Childs-Disney Jessica L. . 19 Disney Matthew D. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 142 _Journal_issue 19 _Journal_ISSN 1520-5126 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8706 _Page_last 8727 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tau pre-mRNA Exon 10 Splicing Regulatory Element Bound to MH5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 entity_3 $entity_QSV 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 RNA _Name_common entity_1 _Molecular_mass 3538.154 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence ; CCGGCAGUGUG ; loop_ _Residue_seq_code _Residue_label 1 C 2 C 3 G 4 G 5 C 6 A 7 G 8 U 9 G 10 U 11 G stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common entity_2 _Molecular_mass 3175.964 _Mol_thiol_state 'not present' _Details . _Residue_count 10 _Mol_residue_sequence ; CACACGUCGG ; loop_ _Residue_seq_code _Residue_label 1 C 2 A 3 C 4 A 5 C 6 G 7 U 8 C 9 G 10 G stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_QSV _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_QSV ((2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide))" _BMRB_code QSV _PDB_code QSV _Molecular_mass 408.523 _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 N1 N1 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C9 C9 C . 0 . ? C4' C4' C . 0 . ? C3' C3' C . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? C5' C5' C . 0 . ? C0' C0' C . 0 . ? C0 C0 C . 0 . ? S0 S0 S . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? N4 N4 N . 0 . ? C6' C6' C . 0 . ? C7' C7' C . 0 . ? N1' N1' N . 0 . ? N2' N2' N . 0 . ? C8' C8' C . 0 . ? N3' N3' N . 0 . ? N4' N4' N . 0 . ? C9' C9' C . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H72 H72 H . 0 . ? H71 H71 H . 0 . ? H73 H73 H . 0 . ? H2 H2 H . 0 . ? H92 H92 H . 0 . ? H93 H93 H . 0 . ? H91 H91 H . 0 . ? H4' H4' H . 0 . ? H2' H2' H . 0 . ? H5' H5' H . 0 . ? H01 H01 H . 0 . ? H02 H02 H . 0 . ? H03 H03 H . 0 . ? H75 H75 H . 0 . ? H74 H74 H . 0 . ? H76 H76 H . 0 . ? H04 H04 H . 0 . ? H05 H05 H . 0 . ? H06 H06 H . 0 . ? H95 H95 H . 0 . ? H96 H96 H . 0 . ? H94 H94 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 S0 C0' ? ? SING S0 C0 ? ? DOUB C5' C0' ? ? SING C5' C4' ? ? SING C0' C1' ? ? DOUB C4' C3' ? ? DOUB C0 C5 ? ? SING C0 C1 ? ? SING C5 C4 ? ? SING C1' C1 ? ? DOUB C1' C2' ? ? DOUB C1 C2 ? ? DOUB C4 C3 ? ? SING C3' C2' ? ? SING C3' C6' ? ? SING C7' C6' ? ? DOUB C6' N1' ? ? SING C2 C3 ? ? SING C3 C6 ? ? SING N1' N2' ? ? SING C6 C7 ? ? DOUB C6 N1 ? ? SING N2' C8' ? ? SING N1 N2 ? ? SING C8' N4' ? ? DOUB C8' N3' ? ? SING N2 C8 ? ? SING N4' C9' ? ? DOUB N3 C8 ? ? SING C8 N4 ? ? SING N4 C9 ? ? SING C4 H4 ? ? SING C5 H5 ? ? SING C7 H72 ? ? SING C7 H71 ? ? SING C7 H73 ? ? SING C2 H2 ? ? SING C9 H92 ? ? SING C9 H93 ? ? SING C9 H91 ? ? SING C4' H4' ? ? SING C2' H2' ? ? SING C5' H5' ? ? SING N2 H01 ? ? SING N3 H02 ? ? SING N4 H03 ? ? SING C7' H75 ? ? SING C7' H74 ? ? SING C7' H76 ? ? SING N2' H04 ? ? SING N3' H05 ? ? SING N4' H06 ? ? SING C9' H95 ? ? SING C9' H96 ? ? SING C9' H94 ? ? 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 $entity_2 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' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.7 mM WT Tau RNA, 0.7 mM MH5, 10 mM KH2PO4/K2HPO4, 0.05 mM EDTA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM 'natural abundance' $entity_2 0.7 mM 'natural abundance' $entity_QSV 0.7 mM 'natural abundance' KH2PO4/K2HPO4 10 mM 'natural abundance' EDTA 0.05 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.7 mM WT Tau RNA, 0.7 mM MH5, 10 mM KH2PO4/K2HPO4, 0.05 mM EDTA, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM 'natural abundance' $entity_2 0.7 mM 'natural abundance' $entity_QSV 0.7 mM 'natural abundance' KH2PO4/K2HPO4 10 mM 'natural abundance' EDTA 0.05 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name Amber _Version 14 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 Bruker _Model 'AVANCE III' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_D2O_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'D2O 2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_H2O_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'H2O 2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_D2O_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'D2O 2D DQF-COSY' _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' 10 . mM pH 6.0 . pH pressure 1 . atm 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' 10 . mM pH 6.0 . pH pressure 1 . atm temperature 281.5 . 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 4.7 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 'D2O 2D 1H-1H NOESY' 'H2O 2D 1H-1H NOESY' 'D2O 2D DQF-COSY' 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 C H1' H 5.609 0.003 . 2 1 1 C H2' H 4.480 0.001 . 3 1 1 C H3' H 4.562 0.000 . 4 1 1 C H4' H 4.401 0.000 . 5 1 1 C H5 H 6.082 0.001 . 6 1 1 C H6 H 8.211 0.000 . 7 2 2 C H1' H 5.674 0.001 . 8 2 2 C H2' H 4.692 0.001 . 9 2 2 C H3' H 4.484 0.000 . 10 2 2 C H5 H 5.668 0.003 . 11 2 2 C H6 H 8.060 0.002 . 12 3 3 G H1' H 5.811 0.000 . 13 3 3 G H2' H 4.639 0.003 . 14 3 3 G H3' H 4.578 0.000 . 15 3 3 G H8 H 7.709 0.001 . 16 4 4 G H1' H 5.809 0.002 . 17 4 4 G H2' H 4.622 0.000 . 18 4 4 G H3' H 4.546 0.000 . 19 4 4 G H8 H 7.309 0.008 . 20 5 5 C H1' H 5.670 0.006 . 21 5 5 C H2' H 4.534 0.000 . 22 5 5 C H3' H 4.246 0.005 . 23 5 5 C H5 H 5.404 0.001 . 24 5 5 C H6 H 7.558 0.004 . 25 6 6 A H1' H 6.104 0.012 . 26 6 6 A H2' H 4.560 0.000 . 27 6 6 A H5' H 4.116 0.000 . 28 6 6 A H8 H 8.361 0.009 . 29 7 7 G H1' H 5.745 0.005 . 30 7 7 G H2' H 4.709 0.000 . 31 7 7 G H3' H 4.572 0.000 . 32 7 7 G H8 H 7.817 0.001 . 33 8 8 U H1' H 5.648 0.003 . 34 8 8 U H2' H 4.743 0.003 . 35 8 8 U H5 H 5.104 0.004 . 36 8 8 U H6 H 7.843 0.003 . 37 9 9 G H1' H 5.856 0.003 . 38 9 9 G H2' H 4.505 0.005 . 39 9 9 G H3' H 4.594 0.000 . 40 9 9 G H8 H 7.749 0.001 . 41 10 10 U H1' H 5.503 0.002 . 42 10 10 U H2' H 4.357 0.000 . 43 10 10 U H3' H 4.527 0.000 . 44 10 10 U H4' H 4.427 0.000 . 45 10 10 U H5 H 5.179 0.008 . 46 10 10 U H6 H 7.725 0.001 . 47 11 11 G H1' H 5.905 0.001 . 48 11 11 G H2' H 4.090 0.000 . 49 11 11 G H8 H 7.727 0.001 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'D2O 2D 1H-1H NOESY' 'H2O 2D 1H-1H NOESY' 'D2O 2D DQF-COSY' 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 12 1 C H1' H 5.540 0.002 . 2 12 1 C H2' H 4.553 0.002 . 3 12 1 C H3' H 4.631 0.000 . 4 12 1 C H4' H 4.396 0.000 . 5 12 1 C H5 H 6.025 0.000 . 6 12 1 C H6 H 8.161 0.000 . 7 13 2 A H1' H 6.029 0.001 . 8 13 2 A H2 H 7.581 0.000 . 9 13 2 A H2' H 4.588 0.002 . 10 13 2 A H3' H 4.896 0.001 . 11 13 2 A H8 H 8.342 0.002 . 12 14 3 C H1' H 5.486 0.004 . 13 14 3 C H2' H 4.310 0.001 . 14 14 3 C H3' H 4.587 0.000 . 15 14 3 C H5 H 5.290 0.002 . 16 14 3 C H6 H 7.715 0.003 . 17 15 4 A H1' H 5.983 0.002 . 18 15 4 A H2 H 7.482 0.002 . 19 15 4 A H2' H 4.532 0.000 . 20 15 4 A H3' H 4.421 0.000 . 21 15 4 A H8 H 8.096 0.004 . 22 16 5 C H1' H 5.479 0.006 . 23 16 5 C H2' H 4.312 0.003 . 24 16 5 C H3' H 4.477 0.000 . 25 16 5 C H5 H 5.329 0.000 . 26 16 5 C H6 H 7.416 0.003 . 27 17 6 G H1' H 5.720 0.006 . 28 17 6 G H2' H 4.614 0.002 . 29 17 6 G H3' H 4.538 0.000 . 30 17 6 G H8 H 7.585 0.005 . 31 18 7 U H1' H 5.434 0.004 . 32 18 7 U H2' H 4.112 0.003 . 33 18 7 U H3' H 4.557 0.008 . 34 18 7 U H4' H 4.409 0.000 . 35 18 7 U H5 H 5.524 0.000 . 36 18 7 U H6 H 7.921 0.003 . 37 19 8 C H1' H 5.673 0.000 . 38 19 8 C H3' H 4.382 0.000 . 39 19 8 C H5 H 5.643 0.002 . 40 19 8 C H6 H 8.021 0.001 . 41 20 9 G H1' H 5.659 0.002 . 42 20 9 G H2' H 4.562 0.002 . 43 20 9 G H3' H 4.492 0.000 . 44 20 9 G H8 H 7.498 0.000 . 45 21 10 G H1' H 5.867 0.001 . 46 21 10 G H2' H 4.059 0.000 . 47 21 10 G H4' H 4.246 0.001 . 48 21 10 G H8 H 7.375 0.001 . stop_ save_ save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'D2O 2D 1H-1H NOESY' 'H2O 2D 1H-1H NOESY' 'D2O 2D DQF-COSY' 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_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 1 101 1 QSV H2 H 8.044 0.000 . 2 101 1 QSV H2' H 8.050 0.000 . 3 101 1 QSV H4 H 8.118 0.005 . 4 101 1 QSV H4' H 8.117 0.005 . 5 101 1 QSV H5 H 7.957 0.003 . 6 101 1 QSV H5' H 7.949 0.003 . 7 101 1 QSV H71 H 2.097 0.009 . 8 101 1 QSV H74 H 1.984 0.011 . stop_ save_ save_assigned_chemical_shifts_2_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'D2O 2D 1H-1H NOESY' 'H2O 2D 1H-1H NOESY' 'D2O 2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _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 4 G H1' H 5.725 0.001 . 2 4 4 G H8 H 7.178 0.003 . 3 5 5 C H1' H 5.539 0.002 . 4 5 5 C H5 H 5.201 0.005 . 5 5 5 C H6 H 7.452 0.003 . 6 6 6 A H1' H 5.931 0.004 . 7 7 7 G H1' H 5.795 0.002 . 8 7 7 G H8 H 7.368 0.000 . 9 8 8 U H5 H 4.997 0.002 . stop_ save_ save_assigned_chemical_shifts_2_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'D2O 2D 1H-1H NOESY' 'H2O 2D 1H-1H NOESY' 'D2O 2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _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 16 5 C H1' H 5.731 0.004 . 2 16 5 C H2' H 4.345 0.003 . 3 16 5 C H5 H 5.185 0.001 . 4 16 5 C H6 H 7.540 0.004 . 5 17 6 G H1' H 5.293 0.003 . 6 17 6 G H8 H 7.276 0.001 . 7 18 7 U H1' H 5.355 0.037 . 8 18 7 U H2' H 4.067 0.004 . 9 18 7 U H5 H 5.228 0.003 . 10 18 7 U H6 H 7.739 0.002 . 11 19 8 C H5 H 5.574 0.003 . 12 19 8 C H6 H 7.976 0.003 . stop_ save_ save_assigned_chemical_shifts_3_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'D2O 2D 1H-1H NOESY' 'H2O 2D 1H-1H NOESY' 'D2O 2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _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 C H41 H 7.216 0.003 . 2 1 1 C H42 H 8.250 0.000 . 3 2 2 C H41 H 6.891 0.010 . 4 2 2 C H42 H 8.457 0.004 . 5 3 3 G H1 H 12.444 0.011 . 6 4 4 G H1 H 12.246 0.014 . 7 5 5 C H41 H 6.787 0.003 . 8 5 5 C H42 H 8.338 0.002 . 9 7 7 G H1 H 12.747 0.003 . 10 8 8 U H3 H 13.639 0.000 . 11 9 9 G H1 H 12.611 0.000 . 12 10 10 U H3 H 13.999 0.000 . stop_ save_ save_assigned_chemical_shifts_3_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'D2O 2D 1H-1H NOESY' 'H2O 2D 1H-1H NOESY' 'D2O 2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _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 12 1 C H41 H 7.092 0.002 . 2 12 1 C H42 H 8.343 0.000 . 3 14 3 C H41 H 6.864 0.001 . 4 14 3 C H42 H 8.267 0.002 . 5 16 5 C H41 H 6.845 0.041 . 6 16 5 C H42 H 8.064 0.010 . 7 17 6 G H1 H 13.013 0.008 . 8 18 7 U H3 H 11.502 0.005 . 9 19 8 C H41 H 6.683 0.006 . 10 19 8 C H42 H 8.332 0.007 . 11 21 10 G H1 H 13.400 0.001 . stop_ save_ save_assigned_chemical_shifts_4_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'D2O 2D 1H-1H NOESY' 'H2O 2D 1H-1H NOESY' 'D2O 2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _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 4 G H1 H 12.006 0.003 . 2 5 5 C H41 H 6.828 0.000 . 3 5 5 C H42 H 8.270 0.000 . 4 7 7 G H1 H 11.872 0.007 . 5 8 8 U H3 H 13.774 0.001 . stop_ save_ save_assigned_chemical_shifts_4_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'D2O 2D 1H-1H NOESY' 'H2O 2D 1H-1H NOESY' 'D2O 2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _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 17 6 G H1 H 12.172 0.017 . 2 18 7 U H3 H 11.199 0.010 . stop_ save_