data_30699 ####################### # 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 MQC ; _BMRB_accession_number 30699 _BMRB_flat_file_name bmr30699.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 5 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 153 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 MQC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 entity_3 $entity_MQC 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_MQC _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_MQC (4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide)" _BMRB_code MQC _PDB_code MQC _Molecular_mass 306.362 _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 . ? C1 C1 C . 0 . ? N4 N4 N . 0 . ? C2 C2 C . 0 . ? C18 C18 C . 0 . ? C17 C17 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? N2 N2 N . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? N3 N3 N . 0 . ? C10 C10 C . 0 . ? C16 C16 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? O1 O1 O . 0 . ? C15 C15 C . 0 . ? H11 H11 H . 0 . ? H10 H10 H . 0 . ? H9 H9 H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H15 H15 H . 0 . ? H17 H17 H . 0 . ? H16 H16 H . 0 . ? H4 H4 H . 0 . ? H14 H14 H . 0 . ? H5 H5 H . 0 . ? H8 H8 H . 0 . ? H7 H7 H . 0 . ? H6 H6 H . 0 . ? H18 H18 H . 0 . ? H20 H20 H . 0 . ? H19 H19 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 C7 C6 ? ? DOUB N2 C6 ? ? SING N2 C5 ? ? SING C6 C8 ? ? DOUB C4 C5 ? ? SING C4 C3 ? ? SING C5 C17 ? ? DOUB C8 C9 ? ? DOUB C3 C2 ? ? SING C17 C9 ? ? DOUB C17 C18 ? ? SING C9 N3 ? ? SING C2 C18 ? ? SING C2 C1 ? ? SING N3 C10 ? ? SING C15 O1 ? ? DOUB C16 C10 ? ? SING C16 C14 ? ? SING O1 C14 ? ? DOUB N1 C1 ? ? SING C10 C11 ? ? SING C1 N4 ? ? DOUB C14 C13 ? ? DOUB C11 C12 ? ? SING C13 C12 ? ? SING N1 H11 ? ? SING N4 H10 ? ? SING N4 H9 ? ? SING C18 H1 ? ? SING C3 H2 ? ? SING C4 H3 ? ? SING C7 H15 ? ? SING C7 H17 ? ? SING C7 H16 ? ? SING C8 H4 ? ? SING N3 H14 ? ? SING C16 H5 ? ? SING C11 H8 ? ? SING C12 H7 ? ? SING C13 H6 ? ? SING C15 H18 ? ? SING C15 H20 ? ? SING C15 H19 ? ? 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 '0.4 mM WT Tau RNA, 0.6 mM MQC, 10 mM KH2PO4/K2HPO4, 0.05 mM EDTA, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM 'natural abundance' $entity_2 0.4 mM 'natural abundance' $entity_MQC 0.6 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 '0.4 mM WT Tau RNA, 0.6 mM MQC, 10 mM KH2PO4/K2HPO4, 0.05 mM EDTA, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM 'natural abundance' $entity_2 0.4 mM 'natural abundance' $entity_MQC 0.6 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_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 850 _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 308 . 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 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 4.7 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 5.614 0.00 . 2 1 1 C H2' H 4.466 0.00 . 3 1 1 C H3' H 4.561 0.00 . 4 1 1 C H4' H 4.404 0.00 . 5 1 1 C H5 H 6.080 0.00 . 6 1 1 C H5' H 3.982 0.00 . 7 1 1 C H5'' H 4.144 0.00 . 8 1 1 C H6 H 8.195 0.00 . 9 2 2 C H1' H 5.670 0.00 . 10 2 2 C H2' H 4.641 0.00 . 11 2 2 C H3' H 4.755 0.00 . 12 2 2 C H5 H 5.672 0.00 . 13 2 2 C H6 H 8.058 0.00 . 14 3 3 G H1' H 5.812 0.00 . 15 3 3 G H2' H 4.631 0.00 . 16 3 3 G H3' H 4.553 0.00 . 17 3 3 G H4' H 4.567 0.00 . 18 3 3 G H8 H 7.722 0.00 . 19 4 4 G H1' H 5.785 0.00 . 20 4 4 G H2' H 4.594 0.00 . 21 4 4 G H3' H 4.409 0.00 . 22 4 4 G H4' H 4.514 0.00 . 23 4 4 G H8 H 7.272 0.00 . 24 5 5 C H1' H 5.671 0.00 . 25 5 5 C H2' H 4.210 0.00 . 26 5 5 C H3' H 4.497 0.00 . 27 5 5 C H5 H 5.339 0.00 . 28 5 5 C H6 H 7.521 0.00 . 29 6 6 A H1' H 6.071 0.00 . 30 6 6 A H2' H 4.526 0.00 . 31 6 6 A H3' H 4.874 0.00 . 32 6 6 A H4' H 4.246 0.00 . 33 6 6 A H8 H 8.330 0.00 . 34 7 7 G H1' H 5.700 0.00 . 35 7 7 G H2' H 4.559 0.00 . 36 7 7 G H3' H 4.420 0.00 . 37 7 7 G H8 H 7.808 0.00 . 38 8 8 U H1' H 5.649 0.00 . 39 8 8 U H2' H 4.564 0.00 . 40 8 8 U H3' H 4.603 0.00 . 41 8 8 U H5 H 5.112 0.00 . 42 8 8 U H6 H 7.843 0.00 . 43 9 9 G H1' H 5.859 0.00 . 44 9 9 G H2' H 4.495 0.00 . 45 9 9 G H3' H 4.605 0.01 . 46 9 9 G H4' H 4.544 0.00 . 47 9 9 G H5' H 4.205 0.00 . 48 9 9 G H8 H 7.763 0.01 . 49 10 10 U H1' H 5.514 0.00 . 50 10 10 U H2' H 4.335 0.00 . 51 10 10 U H3' H 4.524 0.00 . 52 10 10 U H4' H 4.427 0.00 . 53 10 10 U H5 H 5.186 0.00 . 54 10 10 U H6 H 7.714 0.00 . 55 11 11 G H1' H 5.890 0.00 . 56 11 11 G H2' H 4.074 0.00 . 57 11 11 G H3' H 4.331 0.00 . 58 11 11 G H4' H 4.254 0.00 . 59 11 11 G H8 H 7.724 0.00 . 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 5.551 0.00 . 2 12 1 C H2' H 4.519 0.00 . 3 12 1 C H3' H 4.625 0.00 . 4 12 1 C H4' H 4.392 0.00 . 5 12 1 C H5 H 5.994 0.00 . 6 12 1 C H5' H 3.973 0.00 . 7 12 1 C H5'' H 4.101 0.00 . 8 12 1 C H6 H 8.120 0.00 . 9 13 2 A H1' H 6.017 0.00 . 10 13 2 A H2 H 7.594 0.00 . 11 13 2 A H2' H 4.575 0.00 . 12 13 2 A H3' H 4.879 0.00 . 13 13 2 A H8 H 8.337 0.00 . 14 14 3 C H1' H 5.480 0.00 . 15 14 3 C H2' H 4.311 0.00 . 16 14 3 C H3' H 4.577 0.00 . 17 14 3 C H4' H 4.465 0.00 . 18 14 3 C H5 H 5.287 0.00 . 19 14 3 C H5' H 4.184 0.00 . 20 14 3 C H6 H 7.697 0.00 . 21 15 4 A H1' H 5.971 0.00 . 22 15 4 A H2 H 7.481 0.00 . 23 15 4 A H2' H 4.517 0.00 . 24 15 4 A H3' H 4.740 0.00 . 25 15 4 A H4' H 4.191 0.00 . 26 15 4 A H8 H 8.074 0.00 . 27 16 5 C H1' H 5.497 0.00 . 28 16 5 C H2' H 4.326 0.00 . 29 16 5 C H3' H 4.454 0.00 . 30 16 5 C H4' H 4.431 0.00 . 31 16 5 C H5 H 5.304 0.00 . 32 16 5 C H6 H 7.411 0.00 . 33 17 6 G H1' H 5.683 0.00 . 34 17 6 G H2' H 4.626 0.00 . 35 17 6 G H3' H 4.506 0.00 . 36 17 6 G H4' H 4.436 0.00 . 37 17 6 G H8 H 7.617 0.00 . 38 18 7 U H1' H 5.445 0.00 . 39 18 7 U H2' H 4.113 0.00 . 40 18 7 U H3' H 4.572 0.03 . 41 18 7 U H4' H 4.408 0.00 . 42 18 7 U H5 H 5.506 0.00 . 43 18 7 U H6 H 7.899 0.00 . 44 19 8 C H1' H 5.654 0.00 . 45 19 8 C H2' H 4.550 0.00 . 46 19 8 C H3' H 4.559 0.00 . 47 19 8 C H5 H 5.629 0.00 . 48 19 8 C H6 H 8.014 0.00 . 49 20 9 G H1' H 5.661 0.00 . 50 20 9 G H2' H 4.542 0.00 . 51 20 9 G H3' H 4.499 0.00 . 52 20 9 G H4' H 4.446 0.00 . 53 20 9 G H5' H 4.132 0.00 . 54 20 9 G H8 H 7.492 0.00 . 55 21 10 G H1' H 5.854 0.00 . 56 21 10 G H2' H 4.041 0.00 . 57 21 10 G H3' H 4.240 0.00 . 58 21 10 G H8 H 7.373 0.00 . 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 MQC H18 H 3.830 0.00 . 2 101 1 MQC H19 H 3.830 0.00 . 3 101 1 MQC H20 H 3.830 0.00 . 4 101 1 MQC H15 H 2.483 0.00 . 5 101 1 MQC H16 H 2.483 0.00 . 6 101 1 MQC H17 H 2.483 0.00 . 7 101 1 MQC H1 H 8.726 0.00 . 8 101 1 MQC H2 H 8.055 0.00 . 9 101 1 MQC H3 H 7.761 0.00 . 10 101 1 MQC H4 H 6.752 0.00 . 11 101 1 MQC H5 H 6.919 0.00 . 12 101 1 MQC H6 H 6.919 0.00 . 13 101 1 MQC H7 H 7.403 0.00 . 14 101 1 MQC H8 H 6.919 0.00 . 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_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 H41 H 8.205 . . 2 1 1 C H42 H 7.217 . . 3 2 2 C H41 H 8.444 . . 4 2 2 C H42 H 6.946 . . 5 3 3 G H1 H 12.48 . . 6 4 4 G H1 H 11.52 . . 7 5 5 C H41 H 8.359 . . 8 5 5 C H42 H 6.798 . . 9 7 7 G H1 H 12.75 . . 10 8 8 U H3 H 13.70 . . 11 9 9 G H1 H 12.57 . . 12 10 10 U H3 H 14.04 . . 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_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 14 3 C H41 H 8.263 . . 2 14 3 C H42 H 6.861 . . 3 16 5 C H41 H 8.059 . . 4 16 5 C H42 H 6.846 . . 5 17 6 G H1 H 13.00 . . 6 18 7 U H3 H 12.15 . . 7 19 8 C H41 H 8.360 . . 8 19 8 C H42 H 6.689 . . 9 20 9 G H1 H 12.71 . . 10 21 10 G H1 H 13.37 . . stop_ save_