data_6537 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Small Molecule Ligand Induces Nucleotide Flipping in (CAG)n Trinucleotide Repeats ; _BMRB_accession_number 6537 _BMRB_flat_file_name bmr6537.str _Entry_type original _Submission_date 2005-03-07 _Accession_date 2005-03-07 _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 Nakatani Kazuhiko . . 2 Hagihara Shinya . . 3 Goto Yuki . . 4 Kobori Akio . . 5 Hagihara Masaki . . 6 Hayashi Gosuke . . 7 Kyo Motoki . . 8 Nomura Makoto . . 9 Mishima Masaki . . 10 Kojima Chojiro . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 208 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-15 update BMRB 'update DNA residue label to two-letter code' 2005-07-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Small-molecule ligand induces nucleotide flipping in (CAG)(n) trinucleotide repeats.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16407992 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nakatani Kazuhiko . . 2 Hagihara Shinya . . 3 Goto Yuki . . 4 Kobori Akio . . 5 Hagihara Masaki . . 6 Hayashi Gosuke . . 7 Kyo Motoki . . 8 Nomura Makoto . . 9 Mishima Masaki . . 10 Kojima Chojiro . . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_volume 1 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 39 _Page_last 43 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 5'-d(CTAACAGAATG)-3'/5'-d(CATTCAGTTAG)-3'/Naphthyridine-Azaquinolone1/Naphthyridine-Azaquinolone2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 5'-d(CTAACAGAATG)-3' $CTAACAGAATG 5'-d(CATTCAGTTAG)-3' $CATTCAGTTAG 'Naphthyridine-Azaquinolone, 1' $NAZ 'Naphthyridine-Azaquinolone, 2' $NAZ stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CTAACAGAATG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-d(CTAACAGAATG)-3' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence CTAACAGAATG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DC 2 2 DT 3 3 DA 4 4 DA 5 5 DC 6 6 DA 7 7 DG 8 8 DA 9 9 DA 10 10 DT 11 11 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_CATTCAGTTAG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-d(CATTCAGTTAG)-3' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence CATTCAGTTAG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 12 DC 2 13 DA 3 14 DT 4 15 DT 5 16 DC 6 17 DA 7 18 DG 8 19 DT 9 20 DT 10 21 DA 11 22 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_NAZ _Saveframe_category ligand _Mol_type non-polymer _Name_common "NAZ (N~3~-{3-[(7-METHYL-1,8-NAPHTHYRIDIN-2-YL)AMINO]-3-OXOPROPYL}-N~1~-[(7-OXO-7,8-DIHYDRO-1,8-NAPHTHYRIDIN-2-YL)METHYL]-BETA-ALANINAMIDE)" _BMRB_code . _PDB_code NAZ _Molecular_mass 459.500 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 2 15:23:51 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O2 O2 O . 0 . ? C3 C3 C . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? N10 N10 N . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? N17 N17 N . 0 . ? N18 N18 N . 0 . ? C19 C19 C . 0 . ? O20 O20 O . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? N23 N23 N . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? N26 N26 N . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? N33 N33 N . 0 . ? O34 O34 O . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H40 H40 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H44 H44 H . 0 . ? H45 H45 H . 0 . ? H46 H46 H . 0 . ? H47 H47 H . 0 . ? H48 H48 H . 0 . ? H49 H49 H . 0 . ? H50 H50 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H53 H53 H . 0 . ? H54 H54 H . 0 . ? H55 H55 H . 0 . ? H56 H56 H . 0 . ? H35 H35 H . 0 . ? H57 H57 H . 0 . ? H58 H58 H . 0 . ? H59 H59 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 C1 N23 ? ? SING C1 C32 ? ? SING C1 H36 ? ? SING C1 H37 ? ? DOUB O2 C22 ? ? SING C3 N4 ? ? SING C3 C21 ? ? SING C3 H38 ? ? SING C3 H39 ? ? SING N4 C5 ? ? SING N4 H40 ? ? SING C5 C6 ? ? SING C5 H41 ? ? SING C5 H42 ? ? SING C6 C7 ? ? SING C6 H43 ? ? SING C6 H44 ? ? SING C7 N18 ? ? DOUB C7 O20 ? ? SING C8 C9 ? ? DOUB C8 N10 ? ? SING C8 N18 ? ? DOUB C9 C11 ? ? SING C9 H45 ? ? SING N10 C12 ? ? SING C11 C13 ? ? SING C11 H46 ? ? SING C12 C13 ? ? DOUB C12 N17 ? ? DOUB C13 C15 ? ? SING C14 C15 ? ? DOUB C14 C16 ? ? SING C14 H47 ? ? SING C15 H48 ? ? SING C16 N17 ? ? SING C16 C19 ? ? SING N18 H49 ? ? SING C19 H50 ? ? SING C19 H51 ? ? SING C19 H52 ? ? SING C21 C22 ? ? SING C21 H53 ? ? SING C21 H54 ? ? SING C22 N23 ? ? SING N23 H55 ? ? SING C24 C25 ? ? SING C24 N26 ? ? DOUB C24 O34 ? ? DOUB C25 C27 ? ? SING C25 H56 ? ? SING N26 C28 ? ? SING N26 H35 ? ? SING C27 C29 ? ? SING C27 H57 ? ? SING C28 C29 ? ? DOUB C28 N33 ? ? DOUB C29 C31 ? ? SING C30 C31 ? ? DOUB C30 C32 ? ? SING C30 H58 ? ? SING C31 H59 ? ? SING C32 N33 ? ? 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 $CTAACAGAATG Synthesis . Other 'Not applicable' Synthesis Synthesis $CATTCAGTTAG Synthesis . Other 'Not applicable' Synthesis Synthesis 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 $CTAACAGAATG 'chemical synthesis' . . . . . $CATTCAGTTAG '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 _Isotopic_labeling $CTAACAGAATG 0.8 mM . $CATTCAGTTAG 0.8 mM . $NAZ 0.8 mM . $NAZ 0.8 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_normal_condition _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_normal_reference _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 0.0 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $normal_condition _Chem_shift_reference_set_label $normal_reference _Mol_system_component_name 5'-d(CTAACAGAATG)-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 DC H1' H 5.466 0.001 1 2 1 1 DC H2' H 1.788 0.002 1 3 1 1 DC H2'' H 2.165 0.001 1 4 1 1 DC H3' H 4.29 0.001 1 5 1 1 DC H41 H 7.578 0.003 1 6 1 1 DC H42 H 6.807 0.001 1 7 1 1 DC H5 H 5.575 0.001 1 8 1 1 DC H6 H 7.511 0.001 1 9 2 2 DT H1' H 5.136 0.001 1 10 2 2 DT H2' H 1.811 0.002 1 11 2 2 DT H2'' H 2.056 0.002 1 12 2 2 DT H3 H 13.315 0.002 1 13 2 2 DT H3' H 4.503 0.000 1 14 2 2 DT H6 H 7.184 0.002 1 15 2 2 DT H71 H 1.323 0.001 1 16 2 2 DT H72 H 1.323 0.001 1 17 2 2 DT H73 H 1.323 0.001 1 18 3 3 DA H1' H 5.471 0.001 1 19 3 3 DA H2 H 6.567 0.001 1 20 3 3 DA H2' H 2.261 0.001 1 21 3 3 DA H3' H 4.665 0.000 1 22 3 3 DA H8 H 7.747 0.001 1 23 4 4 DA H1' H 4.951 0.001 1 24 4 4 DA H2 H 7.089 0.001 1 25 4 4 DA H2' H 1.445 0.001 1 26 4 4 DA H2'' H 1.113 0.001 1 27 4 4 DA H3' H 4.542 0.000 1 28 4 4 DA H61 H 6.77 0.000 1 29 4 4 DA H62 H 5.615 0.002 1 30 4 4 DA H8 H 6.365 0.001 1 31 5 5 DC H1' H 6.313 0.001 1 32 5 5 DC H2' H 2.17 0.002 1 33 5 5 DC H2'' H 2.215 0.001 1 34 5 5 DC H3' H 4.757 0.002 1 35 5 5 DC H41 H 7.784 0.001 1 36 5 5 DC H42 H 6.733 0.001 1 37 5 5 DC H5 H 6.061 0.001 1 38 5 5 DC H6 H 7.655 0.001 1 39 6 6 DA H1' H 4.19 0.001 1 40 6 6 DA H2 H 7.072 0.001 1 41 6 6 DA H2' H 2.114 0.001 1 42 6 6 DA H2'' H 2.45 0.003 1 43 6 6 DA H3' H 4.583 0.000 1 44 6 6 DA H61 H 7.833 0.002 1 45 6 6 DA H62 H 6.624 0.001 1 46 6 6 DA H8 H 7.782 0.000 1 47 7 7 DG H1 H 11.159 0.001 1 48 7 7 DG H1' H 5.37 0.001 1 49 7 7 DG H2' H 2.548 0.002 1 50 7 7 DG H2'' H 2.591 0.001 1 51 7 7 DG H21 H 6.991 0.001 1 52 7 7 DG H3' H 4.786 0.001 1 53 7 7 DG H8 H 7.693 0.001 1 54 8 8 DA H1' H 5.479 0.001 1 55 8 8 DA H2 H 6.806 0.001 1 56 8 8 DA H2' H 2.403 0.001 1 57 8 8 DA H2'' H 2.446 0.001 1 58 8 8 DA H3' H 4.756 0.003 1 59 8 8 DA H8 H 7.834 0.001 1 60 9 9 DA H1' H 5.885 0.001 1 61 9 9 DA H2 H 7.195 0.002 1 62 9 9 DA H2' H 2.268 0.002 1 63 9 9 DA H2'' H 2.563 0.003 1 64 9 9 DA H3' H 4.713 0.002 1 65 9 9 DA H62 H 5.525 0.001 1 66 9 9 DA H8 H 7.94 0.001 1 67 10 10 DT H1' H 5.362 0.001 1 68 10 10 DT H2' H 1.502 0.002 1 69 10 10 DT H2'' H 1.961 0.002 1 70 10 10 DT H3 H 13.228 0.002 1 71 10 10 DT H3' H 4.491 0.001 1 72 10 10 DT H6 H 6.706 0.001 1 73 10 10 DT H71 H 1.081 0.001 1 74 10 10 DT H72 H 1.081 0.001 1 75 10 10 DT H73 H 1.081 0.001 1 76 11 11 DG H1' H 5.735 0.000 1 77 11 11 DG H2' H 2.197 0.001 1 78 11 11 DG H2'' H 1.966 0.001 1 79 11 11 DG H3' H 4.31 0.001 1 80 11 11 DG H8 H 7.483 0.001 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $normal_condition _Chem_shift_reference_set_label $normal_reference _Mol_system_component_name 5'-d(CATTCAGTTAG)-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 12 1 DC H1' H 5.301 0.002 1 2 12 1 DC H2' H 1.726 0.002 1 3 12 1 DC H2'' H 2.119 0.002 1 4 12 1 DC H3' H 4.373 0.001 1 5 12 1 DC H41 H 7.727 0.000 1 6 12 1 DC H42 H 6.678 0.001 1 7 12 1 DC H5 H 5.595 0.001 1 8 12 1 DC H6 H 7.383 0.001 1 9 13 2 DA H1' H 5.936 0.001 1 10 13 2 DA H2 H 7.343 0.001 1 11 13 2 DA H2' H 2.397 0.002 1 12 13 2 DA H2'' H 2.591 0.002 1 13 13 2 DA H3' H 4.674 0.003 1 14 13 2 DA H8 H 8.045 0.001 1 15 14 3 DT H1' H 5.515 0.001 1 16 14 3 DT H2' H 1.51 0.001 1 17 14 3 DT H2'' H 1.884 0.001 1 18 14 3 DT H3 H 13.166 0.002 1 19 14 3 DT H3' H 4.501 0.001 1 20 14 3 DT H6 H 6.778 0.001 1 21 14 3 DT H71 H 0.886 0.001 1 22 14 3 DT H72 H 0.886 0.001 1 23 14 3 DT H73 H 0.886 0.001 1 24 15 4 DT H1' H 5.101 0.002 1 25 15 4 DT H2' H 0.729 0.002 1 26 15 4 DT H2'' H 1.307 0.002 1 27 15 4 DT H3 H 13.308 0.001 1 28 15 4 DT H3' H 4.391 0.001 1 29 15 4 DT H6 H 5.609 0.001 1 30 15 4 DT H71 H 0.793 0.001 1 31 15 4 DT H72 H 0.793 0.001 1 32 15 4 DT H73 H 0.793 0.001 1 33 16 5 DC H1' H 6.31 0.001 1 34 16 5 DC H2' H 2.162 0.002 1 35 16 5 DC H2'' H 2.221 0.001 1 36 16 5 DC H3' H 4.779 0.002 1 37 16 5 DC H41 H 7.693 0.001 1 38 16 5 DC H42 H 6.71 0.001 1 39 16 5 DC H5 H 6.104 0.001 1 40 16 5 DC H6 H 7.724 0.001 1 41 17 6 DA H1' H 4.247 0.001 1 42 17 6 DA H2 H 6.991 0.001 1 43 17 6 DA H2' H 2.255 0.001 1 44 17 6 DA H2'' H 2.501 0.001 1 45 17 6 DA H3' H 4.637 0.001 1 46 17 6 DA H61 H 7.725 0.002 1 47 17 6 DA H62 H 6.591 0.001 1 48 17 6 DA H8 H 7.806 0.002 1 49 18 7 DG H1 H 11.293 0.001 1 50 18 7 DG H1' H 5.763 0.001 1 51 18 7 DG H2' H 2.526 0.002 1 52 18 7 DG H2'' H 2.618 0.001 1 53 18 7 DG H21 H 7.072 0.003 1 54 18 7 DG H3' H 4.82 0.001 1 55 18 7 DG H8 H 7.787 0.001 1 56 19 8 DT H1' H 5.756 0.001 1 57 19 8 DT H2' H 1.816 0.002 1 58 19 8 DT H2'' H 2.162 0.001 1 59 19 8 DT H3 H 13.757 0.001 1 60 19 8 DT H3' H 4.515 0.001 1 61 19 8 DT H6 H 7.066 0.001 1 62 19 8 DT H71 H 1.005 0.001 1 63 19 8 DT H72 H 1.005 0.001 1 64 19 8 DT H73 H 1.005 0.001 1 65 20 9 DT H1' H 5.24 0.001 1 66 20 9 DT H2' H 1.766 0.001 1 67 20 9 DT H2'' H 2.007 0.002 1 68 20 9 DT H3 H 13.459 0.001 1 69 20 9 DT H3' H 4.543 0.001 1 70 20 9 DT H6 H 7.119 0.001 1 71 20 9 DT H71 H 1.357 0.001 1 72 20 9 DT H72 H 1.357 0.001 1 73 20 9 DT H73 H 1.357 0.001 1 74 21 10 DA H1' H 5.658 0.001 1 75 21 10 DA H2 H 6.958 0.001 1 76 21 10 DA H2' H 2.353 0.001 1 77 21 10 DA H2'' H 2.528 0.001 1 78 21 10 DA H3' H 4.683 0.001 1 79 21 10 DA H8 H 7.891 0.001 1 80 22 11 DG H1' H 5.604 0.002 1 81 22 11 DG H2' H 2.053 0.001 1 82 22 11 DG H2'' H 1.89 0.002 1 83 22 11 DG H3' H 4.266 0.001 1 84 22 11 DG H8 H 7.333 0.001 1 stop_ save_ save_assigned_chemical_shifts_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $normal_condition _Chem_shift_reference_set_label $normal_reference _Mol_system_component_name 'Naphthyridine-Azaquinolone, 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 24 1 NAZ H35 H 12.709 0.001 1 2 24 1 NAZ H36 H 3.706 0.002 1 3 24 1 NAZ H37 H 4.113 0.001 1 4 24 1 NAZ H38 H 3.329 0.001 1 5 24 1 NAZ H39 H 3.454 0.002 1 6 24 1 NAZ H40 H 8.793 0.002 1 7 24 1 NAZ H41 H 3.298 0.003 1 8 24 1 NAZ H42 H 3.197 0.002 1 9 24 1 NAZ H43 H 2.589 0.003 1 10 24 1 NAZ H44 H 2.409 0.002 1 11 24 1 NAZ H45 H 7.63 0.001 1 12 24 1 NAZ H46 H 6.493 0.001 1 13 24 1 NAZ H47 H 5.978 0.001 1 14 24 1 NAZ H48 H 6.18 0.001 1 15 24 1 NAZ H49 H 10.664 0.001 1 16 24 1 NAZ H50 H 1.71 0.001 1 17 24 1 NAZ H53 H 2.788 0.002 1 18 24 1 NAZ H55 H 8.466 0.001 1 19 24 1 NAZ H56 H 5.903 0.001 1 20 24 1 NAZ H57 H 6.997 0.001 1 21 24 1 NAZ H58 H 6.377 0.002 1 22 24 1 NAZ H59 H 6.787 0.001 1 stop_ save_ save_assigned_chemical_shifts_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $normal_condition _Chem_shift_reference_set_label $normal_reference _Mol_system_component_name 'Naphthyridine-Azaquinolone, 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 25 1 NAZ H35 H 12.595 0.001 1 2 25 1 NAZ H36 H 3.669 0.001 1 3 25 1 NAZ H37 H 4.105 0.001 1 4 25 1 NAZ H38 H 3.341 0.002 1 5 25 1 NAZ H39 H 3.397 0.001 1 6 25 1 NAZ H40 H 8.748 0.001 1 7 25 1 NAZ H41 H 3.27 0.001 1 8 25 1 NAZ H42 H 3.168 0.002 1 9 25 1 NAZ H43 H 2.631 0.002 1 10 25 1 NAZ H44 H 2.483 0.001 1 11 25 1 NAZ H45 H 7.766 0.001 1 12 25 1 NAZ H46 H 6.664 0.002 1 13 25 1 NAZ H47 H 6.159 0.002 1 14 25 1 NAZ H48 H 6.465 0.002 1 15 25 1 NAZ H49 H 10.914 0.001 1 16 25 1 NAZ H50 H 1.815 0.001 1 17 25 1 NAZ H53 H 2.767 0.001 1 18 25 1 NAZ H55 H 8.438 0.001 1 19 25 1 NAZ H56 H 5.845 0.001 1 20 25 1 NAZ H57 H 6.899 0.001 1 21 25 1 NAZ H58 H 6.283 0.001 1 22 25 1 NAZ H59 H 6.673 0.001 1 stop_ save_