data_bmse000989 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000989 _Entry.Title lapachol _Entry.Version_type update _Entry.Submission_date 2012-08-27 _Entry.Accession_date 2012-08-27 _Entry.Last_release_date 2012-12-07 _Entry.Original_release_date 2012-08-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000989 _Entry.BMRB_internal_directory_name lapachol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000989 2 Mark Anderson E. bmse000989 3 John Markley L. bmse000989 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000989 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000989 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000989 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 bmse000989 '1H chemical shifts' 21 bmse000989 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-08-28 2012-08-27 original BMRB 'Original spectra from MMC' bmse000989 2 . . 2012-09-13 2012-08-27 update BMRB 'Added PubChem SID 144080990 to database loop' bmse000989 3 . . 2012-10-17 2012-08-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000989 4 . . 2012-12-07 2012-08-27 update BMRB 'removed existing spectral peaks' bmse000989 5 . . 2012-12-07 2012-08-27 update BMRB 'Updating assignments with fixed assignment file' bmse000989 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000989 7 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000989 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000989 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000989 1 2 T. Barrett T. ? bmse000989 1 3 D. Benson D. A. bmse000989 1 4 S. Bryant S. H. bmse000989 1 5 K. Canese K. ? bmse000989 1 6 V. Chetvenin V. ? bmse000989 1 7 D. Church D. M. bmse000989 1 8 M. DiCuccio M. ? bmse000989 1 9 R. Edgar R. ? bmse000989 1 10 S. Federhen S. ? bmse000989 1 11 L. Geer L. Y. bmse000989 1 12 W. Helmberg W. ? bmse000989 1 13 Y. Kapustin Y. ? bmse000989 1 14 D. Kenton D. L. bmse000989 1 15 O. Khovayko O. ? bmse000989 1 16 D. Lipman D. J. bmse000989 1 17 T. Madden T. L. bmse000989 1 18 D. Maglott D. R. bmse000989 1 19 J. Ostell J. ? bmse000989 1 20 K. Pruitt K. D. bmse000989 1 21 G. Schuler G. D. bmse000989 1 22 L. Schriml L. M. bmse000989 1 23 E. Sequeira E. ? bmse000989 1 24 S. Sherry S. T. bmse000989 1 25 K. Sirotkin K. ? bmse000989 1 26 A. Souvorov A. ? bmse000989 1 27 G. Starchenko G. ? bmse000989 1 28 T. Suzek T. O. bmse000989 1 29 R. Tatusov R. ? bmse000989 1 30 T. Tatusova T. A. bmse000989 1 31 L. Bagner L. ? bmse000989 1 32 E. Yaschenko E. ? bmse000989 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000989 _Assembly.ID 1 _Assembly.Name lapachol _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 lapachol 1 $lapachol yes native no no bmse000989 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lapachol _Entity.Sf_category entity _Entity.Sf_framecode lapachol _Entity.Entry_ID bmse000989 _Entity.ID 1 _Entity.Name lapachol _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000989 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000989 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $lapachol 'not applicable' bmse000989 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000989 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $lapachol 'chemical synthesis' bmse000989 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000989 _Chem_comp.ID 1 _Chem_comp.Name lapachol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000989 _Chem_comp.InChI_code InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H14 O3' _Chem_comp.Formula_weight 242.26986 _Chem_comp.Formula_mono_iso_wt_nat 242.0942943157 _Chem_comp.Formula_mono_iso_wt_13C 257.1446168827 _Chem_comp.Formula_mono_iso_wt_15N 242.0942943157 _Chem_comp.Formula_mono_iso_wt_13C_15N 257.1446168827 _Chem_comp.Image_file_name bmse000989.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000989.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Lapachol synonym bmse000989 1 'Natural Yellow-?16' synonym bmse000989 1 2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthoquinone synonym bmse000989 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3 ; INCHI na na bmse000989 1 InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3 INCHI ALATIS 3.003 bmse000989 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione PUBCHEM_IUPAC_NAME bmse000989 1 4-hydroxy-3-(3-methylbut-2-enyl)-1,2-naphthoquinone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000989 1 4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione PUBCHEM_IUPAC_OPENEYE_NAME bmse000989 1 4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione PUBCHEM_IUPAC_CAS_NAME bmse000989 1 3-(3-methylbut-2-enyl)-4-oxidanyl-naphthalene-1,2-dione PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000989 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C bmse000989 1 isomeric CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C bmse000989 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O16 O 6.3301 -1.8450 1 bmse000989 1 O18 O 4.5981 1.1550 2 bmse000989 1 O17 O 6.3301 2.1550 3 bmse000989 1 C12 C 5.4641 -0.3450 4 bmse000989 1 C10 C 7.1962 -0.3450 5 bmse000989 1 C8 C 4.5981 -0.8450 6 bmse000989 1 C13 C 6.3301 -0.8450 7 bmse000989 1 C11 C 7.1962 0.6550 8 bmse000989 1 C15 C 5.4641 0.6550 9 bmse000989 1 C14 C 6.3301 1.1550 10 bmse000989 1 C7 C 3.7320 -0.3450 11 bmse000989 1 C5 C 8.0901 -0.8797 12 bmse000989 1 C6 C 8.0901 1.1897 13 bmse000989 1 C9 C 2.8660 -0.8450 14 bmse000989 1 C3 C 8.9962 -0.3658 15 bmse000989 1 C4 C 8.9962 0.6758 16 bmse000989 1 C1 C 2.0000 -0.3450 17 bmse000989 1 C2 C 2.8660 -1.8450 18 bmse000989 1 H30 H 4.1996 -1.3200 19 bmse000989 1 H31 H 4.9966 -1.3200 20 bmse000989 1 H29 H 3.7320 0.2750 21 bmse000989 1 H27 H 8.0829 -1.4996 22 bmse000989 1 H28 H 8.0829 1.8096 23 bmse000989 1 H25 H 9.5319 -0.6779 24 bmse000989 1 H26 H 9.5319 0.9879 25 bmse000989 1 H22 H 2.2460 -1.8450 26 bmse000989 1 H24 H 2.8660 -2.4650 27 bmse000989 1 H20 H 2.3100 0.1919 28 bmse000989 1 H21 H 1.4631 -0.0350 29 bmse000989 1 H19 H 1.6900 -0.8819 30 bmse000989 1 H23 H 3.4860 -1.8450 31 bmse000989 1 H32 H 5.7932 -2.1550 32 bmse000989 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O16 O1 BMRB bmse000989 1 O18 O2 BMRB bmse000989 1 O17 O3 BMRB bmse000989 1 C12 C4 BMRB bmse000989 1 C10 C5 BMRB bmse000989 1 C8 C6 BMRB bmse000989 1 C13 C7 BMRB bmse000989 1 C11 C8 BMRB bmse000989 1 C15 C9 BMRB bmse000989 1 C14 C10 BMRB bmse000989 1 C7 C11 BMRB bmse000989 1 C5 C12 BMRB bmse000989 1 C6 C13 BMRB bmse000989 1 C9 C14 BMRB bmse000989 1 C3 C15 BMRB bmse000989 1 C4 C16 BMRB bmse000989 1 C1 C17 BMRB bmse000989 1 C2 C18 BMRB bmse000989 1 H30 H19 BMRB bmse000989 1 H31 H20 BMRB bmse000989 1 H29 H21 BMRB bmse000989 1 H27 H22 BMRB bmse000989 1 H28 H23 BMRB bmse000989 1 H25 H24 BMRB bmse000989 1 H26 H25 BMRB bmse000989 1 H22 H26 BMRB bmse000989 1 H24 H27 BMRB bmse000989 1 H20 H28 BMRB bmse000989 1 H21 H29 BMRB bmse000989 1 H19 H30 BMRB bmse000989 1 H23 H31 BMRB bmse000989 1 H32 H32 BMRB bmse000989 1 O16 O16 ALATIS bmse000989 1 O18 O18 ALATIS bmse000989 1 O17 O17 ALATIS bmse000989 1 C12 C12 ALATIS bmse000989 1 C10 C10 ALATIS bmse000989 1 C8 C8 ALATIS bmse000989 1 C13 C13 ALATIS bmse000989 1 C11 C11 ALATIS bmse000989 1 C15 C15 ALATIS bmse000989 1 C14 C14 ALATIS bmse000989 1 C7 C7 ALATIS bmse000989 1 C5 C5 ALATIS bmse000989 1 C6 C6 ALATIS bmse000989 1 C9 C9 ALATIS bmse000989 1 C3 C3 ALATIS bmse000989 1 C4 C4 ALATIS bmse000989 1 C1 C1 ALATIS bmse000989 1 C2 C2 ALATIS bmse000989 1 H30 H30 ALATIS bmse000989 1 H31 H31 ALATIS bmse000989 1 H29 H29 ALATIS bmse000989 1 H27 H27 ALATIS bmse000989 1 H28 H28 ALATIS bmse000989 1 H25 H25 ALATIS bmse000989 1 H26 H26 ALATIS bmse000989 1 H22 H22 ALATIS bmse000989 1 H24 H24 ALATIS bmse000989 1 H20 H20 ALATIS bmse000989 1 H21 H21 ALATIS bmse000989 1 H19 H19 ALATIS bmse000989 1 H23 H23 ALATIS bmse000989 1 H32 H32 ALATIS bmse000989 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O16 C13 bmse000989 1 2 covalent SING O16 H32 bmse000989 1 3 covalent DOUB O18 C15 bmse000989 1 4 covalent DOUB O17 C14 bmse000989 1 5 covalent SING C12 C8 bmse000989 1 6 covalent DOUB C12 C13 bmse000989 1 7 covalent SING C12 C15 bmse000989 1 8 covalent SING C10 C13 bmse000989 1 9 covalent SING C10 C11 bmse000989 1 10 covalent DOUB C10 C5 bmse000989 1 11 covalent SING C8 C7 bmse000989 1 12 covalent SING C8 H30 bmse000989 1 13 covalent SING C8 H31 bmse000989 1 14 covalent SING C11 C14 bmse000989 1 15 covalent DOUB C11 C6 bmse000989 1 16 covalent SING C15 C14 bmse000989 1 17 covalent DOUB C7 C9 bmse000989 1 18 covalent SING C7 H29 bmse000989 1 19 covalent SING C5 C3 bmse000989 1 20 covalent SING C5 H27 bmse000989 1 21 covalent SING C6 C4 bmse000989 1 22 covalent SING C6 H28 bmse000989 1 23 covalent SING C9 C1 bmse000989 1 24 covalent SING C9 C2 bmse000989 1 25 covalent DOUB C3 C4 bmse000989 1 26 covalent SING C3 H25 bmse000989 1 27 covalent SING C4 H26 bmse000989 1 28 covalent SING C1 H20 bmse000989 1 29 covalent SING C1 H21 bmse000989 1 30 covalent SING C1 H19 bmse000989 1 31 covalent SING C2 H22 bmse000989 1 32 covalent SING C2 H24 bmse000989 1 33 covalent SING C2 H23 bmse000989 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 144080990 sid lapachol 'matching entry' bmse000989 1 yes PubChem 3884 cid lapachol 'matching entry' bmse000989 1 yes CAS 84-79-7 ? lapachol 'matching entry' bmse000989 1 yes MMCD cq_07034 ? lapachol 'matching entry' bmse000989 1 no PubChem 24848565 sid lapachol 'matching entry' bmse000989 1 no PubChem 12552 sid lapachol 'matching entry' bmse000989 1 no 'CAS Registry' 84-79-7 'registry number' lapachol 'matching entry' bmse000989 1 no Sigma-Aldrich 142905_ALDRICH ? lapachol 'matching entry' bmse000989 1 no KEGG C10366 'compound ID' lapachol 'matching entry' bmse000989 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000989 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000989 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Entry_ID _Sample_component.Sample_ID 1 lapachol 'natural abundance' 1 $lapachol Solute 100 mM aldrich bmse000989 1 2 DMSO ? ? ? Solvent 100 % ? bmse000989 1 3 TMS ? ? ? Reference 0.05 mM ? bmse000989 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000989 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000989 1 temperature 298 K bmse000989 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000989 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000989 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000989 1 Processing bmse000989 1 'Data analysis' bmse000989 1 'Peak picking' bmse000989 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000989 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000989 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000989 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000989 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000989 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000989 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000989 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000989 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000989 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000989 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000989 1 10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000989 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000989 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000989 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000989 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000989 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000989 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000989 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000989 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000989 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000989 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000989 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000989 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000989 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000989 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000989 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000989 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000989 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000989 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000989 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000989 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000989 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000989 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000989 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000989 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000989 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000989 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000989 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000989 1 10 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000989 1 10 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000989 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000989 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000989 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000989 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000989 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000989 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000989 1 3 '1D 13C' 1 $sample_1 bmse000989 1 4 '1D DEPT90' 1 $sample_1 bmse000989 1 5 '1D DEPT135' 1 $sample_1 bmse000989 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000989 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000989 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000989 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000989 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000989 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000989 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C12 C 13 122.807 1 C4 bmse000989 1 2 1 1 1 C10 C 13 131.877 4 C5 bmse000989 1 3 1 1 1 C10 C 13 131.798 4 C5 bmse000989 1 4 1 1 1 C10 C 13 129.846 4 C5 bmse000989 1 5 1 1 1 C8 C 13 21.945 1 C6 bmse000989 1 6 1 1 1 C13 C 13 154.998 1 C7 bmse000989 1 7 1 1 1 C11 C 13 131.877 4 C8 bmse000989 1 8 1 1 1 C11 C 13 131.798 4 C8 bmse000989 1 9 1 1 1 C11 C 13 129.846 4 C8 bmse000989 1 10 1 1 1 C15 C 13 184.124 1 C9 bmse000989 1 11 1 1 1 C14 C 13 181.015 1 C10 bmse000989 1 12 1 1 1 C7 C 13 120.587 1 C11 bmse000989 1 13 1 1 1 C5 C 13 125.599 4 C12 bmse000989 1 14 1 1 1 C5 C 13 125.549 4 C12 bmse000989 1 15 1 1 1 C6 C 13 125.599 4 C13 bmse000989 1 16 1 1 1 C6 C 13 125.549 4 C13 bmse000989 1 17 1 1 1 C9 C 13 131.877 4 C14 bmse000989 1 18 1 1 1 C9 C 13 131.798 4 C14 bmse000989 1 19 1 1 1 C9 C 13 129.846 4 C14 bmse000989 1 20 1 1 1 C3 C 13 134.400 4 C15 bmse000989 1 21 1 1 1 C3 C 13 133.053 4 C15 bmse000989 1 22 1 1 1 C4 C 13 134.400 4 C16 bmse000989 1 23 1 1 1 C4 C 13 133.053 4 C16 bmse000989 1 24 1 1 1 C1 C 13 25.378 4 C17 bmse000989 1 25 1 1 1 C1 C 13 17.677 4 C17 bmse000989 1 26 1 1 1 C2 C 13 25.378 4 C18 bmse000989 1 27 1 1 1 C2 C 13 17.677 4 C18 bmse000989 1 28 1 1 1 H30 H 1 3.161 1 H19 bmse000989 1 29 1 1 1 H31 H 1 3.161 1 H20 bmse000989 1 30 1 1 1 H29 H 1 5.124 1 H21 bmse000989 1 31 1 1 1 H27 H 1 7.978 4 H22 bmse000989 1 32 1 1 1 H28 H 1 7.978 4 H23 bmse000989 1 33 1 1 1 H25 H 1 7.833 4 H24 bmse000989 1 34 1 1 1 H25 H 1 7.783 4 H24 bmse000989 1 35 1 1 1 H26 H 1 7.833 4 H25 bmse000989 1 36 1 1 1 H26 H 1 7.783 4 H25 bmse000989 1 37 1 1 1 H22 H 1 1.721 2 H26 bmse000989 1 38 1 1 1 H22 H 1 1.629 2 H26 bmse000989 1 39 1 1 1 H24 H 1 1.721 2 H27 bmse000989 1 40 1 1 1 H24 H 1 1.629 2 H27 bmse000989 1 41 1 1 1 H20 H 1 1.721 2 H28 bmse000989 1 42 1 1 1 H20 H 1 1.629 2 H28 bmse000989 1 43 1 1 1 H21 H 1 1.721 2 H29 bmse000989 1 44 1 1 1 H21 H 1 1.629 2 H29 bmse000989 1 45 1 1 1 H19 H 1 1.721 2 H30 bmse000989 1 46 1 1 1 H19 H 1 1.629 2 H30 bmse000989 1 47 1 1 1 H23 H 1 1.721 2 H31 bmse000989 1 48 1 1 1 H23 H 1 1.629 2 H31 bmse000989 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000989 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 8012.82051282051 bmse000989 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000989 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000989 1 2 bmse000989 1 3 bmse000989 1 4 bmse000989 1 5 bmse000989 1 6 bmse000989 1 7 bmse000989 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2 0.5 integration bmse000989 1 2 1 0.5 integration bmse000989 1 3 1 0.5 integration bmse000989 1 4 1 0.5 integration bmse000989 1 5 2 0.5 integration bmse000989 1 6 3 0.5 integration bmse000989 1 7 3 0.5 integration bmse000989 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.978 m bmse000989 1 2 1 7.833 m bmse000989 1 3 1 7.783 m bmse000989 1 4 1 5.124 m bmse000989 1 5 1 3.161 d bmse000989 1 6 1 1.721 s bmse000989 1 7 1 1.629 s bmse000989 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.978 1 1 1 1 H27 bmse000989 1 1 1 7.978 1 1 1 1 H28 bmse000989 1 2 1 7.833 1 1 1 1 H25 bmse000989 1 2 1 7.833 1 1 1 1 H26 bmse000989 1 3 1 7.783 1 1 1 1 H25 bmse000989 1 3 1 7.783 1 1 1 1 H26 bmse000989 1 4 1 5.124 1 1 1 1 H29 bmse000989 1 5 1 3.161 1 1 1 1 H30 bmse000989 1 5 1 3.161 1 1 1 1 H31 bmse000989 1 6 1 1.721 1 1 1 1 H22 bmse000989 1 6 1 1.721 1 1 1 1 H24 bmse000989 1 6 1 1.721 1 1 1 1 H20 bmse000989 1 6 1 1.721 1 1 1 1 H21 bmse000989 1 6 1 1.721 1 1 1 1 H19 bmse000989 1 6 1 1.721 1 1 1 1 H23 bmse000989 1 7 1 1.629 1 1 1 1 H22 bmse000989 1 7 1 1.629 1 1 1 1 H24 bmse000989 1 7 1 1.629 1 1 1 1 H20 bmse000989 1 7 1 1.629 1 1 1 1 H21 bmse000989 1 7 1 1.629 1 1 1 1 H19 bmse000989 1 7 1 1.629 1 1 1 1 H23 bmse000989 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000989 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000989 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000989 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000989 2 2 bmse000989 2 3 bmse000989 2 4 bmse000989 2 5 bmse000989 2 6 bmse000989 2 7 bmse000989 2 8 bmse000989 2 9 bmse000989 2 10 bmse000989 2 11 bmse000989 2 12 bmse000989 2 13 bmse000989 2 14 bmse000989 2 15 bmse000989 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 184.124 bmse000989 2 2 1 181.015 bmse000989 2 3 1 154.998 bmse000989 2 4 1 134.400 bmse000989 2 5 1 133.053 bmse000989 2 6 1 131.877 bmse000989 2 7 1 131.798 bmse000989 2 8 1 129.846 bmse000989 2 9 1 125.599 bmse000989 2 10 1 125.549 bmse000989 2 11 1 122.807 bmse000989 2 12 1 120.587 bmse000989 2 13 1 25.378 bmse000989 2 14 1 21.945 bmse000989 2 15 1 17.677 bmse000989 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 184.124 1 1 1 1 C15 bmse000989 2 2 1 181.015 1 1 1 1 C14 bmse000989 2 3 1 154.998 1 1 1 1 C13 bmse000989 2 4 1 134.400 1 1 1 1 C3 bmse000989 2 4 1 134.400 1 1 1 1 C4 bmse000989 2 5 1 133.053 1 1 1 1 C3 bmse000989 2 5 1 133.053 1 1 1 1 C4 bmse000989 2 6 1 131.877 1 1 1 1 C9 bmse000989 2 6 1 131.877 1 1 1 1 C10 bmse000989 2 6 1 131.877 1 1 1 1 C11 bmse000989 2 7 1 131.798 1 1 1 1 C9 bmse000989 2 7 1 131.798 1 1 1 1 C10 bmse000989 2 7 1 131.798 1 1 1 1 C11 bmse000989 2 8 1 129.846 1 1 1 1 C9 bmse000989 2 8 1 129.846 1 1 1 1 C10 bmse000989 2 8 1 129.846 1 1 1 1 C11 bmse000989 2 9 1 125.599 1 1 1 1 C5 bmse000989 2 9 1 125.599 1 1 1 1 C6 bmse000989 2 10 1 125.549 1 1 1 1 C5 bmse000989 2 10 1 125.549 1 1 1 1 C6 bmse000989 2 11 1 122.807 1 1 1 1 C12 bmse000989 2 12 1 120.587 1 1 1 1 C7 bmse000989 2 13 1 25.378 1 1 1 1 C1 bmse000989 2 13 1 25.378 1 1 1 1 C2 bmse000989 2 14 1 21.945 1 1 1 1 C8 bmse000989 2 15 1 17.677 1 1 1 1 C1 bmse000989 2 15 1 17.677 1 1 1 1 C2 bmse000989 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000989 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000989 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000989 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000989 3 2 bmse000989 3 3 bmse000989 3 4 bmse000989 3 5 bmse000989 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 134.402 bmse000989 3 2 1 133.053 bmse000989 3 3 1 125.601 bmse000989 3 4 1 125.550 bmse000989 3 5 1 120.587 bmse000989 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 134.402 1 1 1 1 C3 bmse000989 3 1 1 134.402 1 1 1 1 C4 bmse000989 3 2 1 133.053 1 1 1 1 C3 bmse000989 3 2 1 133.053 1 1 1 1 C4 bmse000989 3 3 1 125.601 1 1 1 1 C5 bmse000989 3 3 1 125.601 1 1 1 1 C6 bmse000989 3 4 1 125.550 1 1 1 1 C5 bmse000989 3 4 1 125.550 1 1 1 1 C6 bmse000989 3 5 1 120.587 1 1 1 1 C7 bmse000989 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000989 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000989 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000989 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000989 4 2 bmse000989 4 3 bmse000989 4 4 bmse000989 4 5 bmse000989 4 6 bmse000989 4 7 bmse000989 4 8 bmse000989 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 134.404 positive bmse000989 4 2 1 133.054 positive bmse000989 4 3 1 125.603 positive bmse000989 4 4 1 125.552 positive bmse000989 4 5 1 120.588 positive bmse000989 4 6 1 25.379 positive bmse000989 4 7 1 21.947 negative bmse000989 4 8 1 17.680 positive bmse000989 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 134.404 1 1 1 1 C3 bmse000989 4 1 1 134.404 1 1 1 1 C4 bmse000989 4 2 1 133.054 1 1 1 1 C3 bmse000989 4 2 1 133.054 1 1 1 1 C4 bmse000989 4 3 1 125.603 1 1 1 1 C5 bmse000989 4 3 1 125.603 1 1 1 1 C6 bmse000989 4 4 1 125.552 1 1 1 1 C5 bmse000989 4 4 1 125.552 1 1 1 1 C6 bmse000989 4 5 1 120.588 1 1 1 1 C7 bmse000989 4 6 1 25.379 1 1 1 1 C1 bmse000989 4 6 1 25.379 1 1 1 1 C2 bmse000989 4 7 1 21.947 1 1 1 1 C8 bmse000989 4 8 1 17.680 1 1 1 1 C1 bmse000989 4 8 1 17.680 1 1 1 1 C2 bmse000989 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000989 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6666.66666666667 bmse000989 5 2 C 13 'Full C' 20819.9001010167 bmse000989 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000989 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000989 5 2 bmse000989 5 3 bmse000989 5 4 bmse000989 5 5 bmse000989 5 6 bmse000989 5 7 bmse000989 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.830 1JCH bmse000989 5 1 2 134.278 1JCH bmse000989 5 2 1 7.786 1JCH bmse000989 5 2 2 133.126 1JCH bmse000989 5 3 1 7.977 1JCH bmse000989 5 3 2 125.578 1JCH bmse000989 5 4 1 5.123 1JCH bmse000989 5 4 2 120.477 1JCH bmse000989 5 5 1 1.630 1JCH bmse000989 5 5 2 25.349 1JCH bmse000989 5 6 1 3.163 1JCH bmse000989 5 6 2 21.950 1JCH bmse000989 5 7 1 1.721 1JCH bmse000989 5 7 2 17.648 1JCH bmse000989 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.830 1 1 1 1 H25 bmse000989 5 1 1 7.830 1 1 1 1 H26 bmse000989 5 1 2 134.278 1 1 1 1 C3 bmse000989 5 1 2 134.278 1 1 1 1 C4 bmse000989 5 2 1 7.786 1 1 1 1 H25 bmse000989 5 2 1 7.786 1 1 1 1 H26 bmse000989 5 2 2 133.126 1 1 1 1 C3 bmse000989 5 2 2 133.126 1 1 1 1 C4 bmse000989 5 3 1 7.977 1 1 1 1 H27 bmse000989 5 3 1 7.977 1 1 1 1 H28 bmse000989 5 3 2 125.578 1 1 1 1 C5 bmse000989 5 3 2 125.578 1 1 1 1 C6 bmse000989 5 4 1 5.123 1 1 1 1 H29 bmse000989 5 4 2 120.477 1 1 1 1 C7 bmse000989 5 5 1 1.630 1 1 1 1 H22 bmse000989 5 5 1 1.630 1 1 1 1 H24 bmse000989 5 5 1 1.630 1 1 1 1 H20 bmse000989 5 5 1 1.630 1 1 1 1 H21 bmse000989 5 5 1 1.630 1 1 1 1 H19 bmse000989 5 5 1 1.630 1 1 1 1 H23 bmse000989 5 5 2 25.349 1 1 1 1 C1 bmse000989 5 5 2 25.349 1 1 1 1 C2 bmse000989 5 6 1 3.163 1 1 1 1 H30 bmse000989 5 6 1 3.163 1 1 1 1 H31 bmse000989 5 6 2 21.950 1 1 1 1 C8 bmse000989 5 7 1 1.721 1 1 1 1 H22 bmse000989 5 7 1 1.721 1 1 1 1 H24 bmse000989 5 7 1 1.721 1 1 1 1 H20 bmse000989 5 7 1 1.721 1 1 1 1 H21 bmse000989 5 7 1 1.721 1 1 1 1 H19 bmse000989 5 7 1 1.721 1 1 1 1 H23 bmse000989 5 7 2 17.648 1 1 1 1 C1 bmse000989 5 7 2 17.648 1 1 1 1 C2 bmse000989 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000989 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6666.66666666667 bmse000989 6 2 C 13 'Full C' 27916.7751765283 bmse000989 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000989 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000989 6 2 bmse000989 6 3 bmse000989 6 4 bmse000989 6 5 bmse000989 6 6 bmse000989 6 7 bmse000989 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.159 LR bmse000989 6 1 2 184.127 LR bmse000989 6 2 1 3.160 LR bmse000989 6 2 2 154.944 LR bmse000989 6 3 1 3.157 LR bmse000989 6 3 2 131.748 LR bmse000989 6 4 1 3.156 LR bmse000989 6 4 2 122.803 LR bmse000989 6 5 1 3.159 LR bmse000989 6 5 2 120.584 LR bmse000989 6 6 1 1.721 LR bmse000989 6 6 2 120.608 LR bmse000989 6 7 1 1.720 LR bmse000989 6 7 2 131.668 LR bmse000989 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.159 1 1 1 1 H30 bmse000989 6 1 1 3.159 1 1 1 1 H31 bmse000989 6 1 2 184.127 1 1 1 1 C15 bmse000989 6 2 1 3.160 1 1 1 1 H30 bmse000989 6 2 1 3.160 1 1 1 1 H31 bmse000989 6 2 2 154.944 1 1 1 1 C13 bmse000989 6 3 1 3.157 1 1 1 1 H30 bmse000989 6 3 1 3.157 1 1 1 1 H31 bmse000989 6 3 2 131.748 1 1 1 1 C9 bmse000989 6 4 1 3.156 1 1 1 1 H30 bmse000989 6 4 1 3.156 1 1 1 1 H31 bmse000989 6 4 2 122.803 1 1 1 1 C12 bmse000989 6 5 1 3.159 1 1 1 1 H30 bmse000989 6 5 1 3.159 1 1 1 1 H31 bmse000989 6 5 2 120.584 1 1 1 1 C7 bmse000989 6 6 1 1.721 1 1 1 1 H22 bmse000989 6 6 1 1.721 1 1 1 1 H24 bmse000989 6 6 1 1.721 1 1 1 1 H20 bmse000989 6 6 1 1.721 1 1 1 1 H21 bmse000989 6 6 1 1.721 1 1 1 1 H19 bmse000989 6 6 1 1.721 1 1 1 1 H23 bmse000989 6 6 2 120.608 1 1 1 1 C7 bmse000989 6 7 1 1.720 1 1 1 1 H22 bmse000989 6 7 1 1.720 1 1 1 1 H24 bmse000989 6 7 1 1.720 1 1 1 1 H20 bmse000989 6 7 1 1.720 1 1 1 1 H21 bmse000989 6 7 1 1.720 1 1 1 1 H19 bmse000989 6 7 1 1.720 1 1 1 1 H23 bmse000989 6 7 2 131.668 1 1 1 1 C9 bmse000989 6 stop_ save_