data_bmse000843 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000843 _Entry.Title 3_methylsalicylaldehyde _Entry.Version_type update _Entry.Submission_date 2011-10-31 _Entry.Accession_date 2011-10-31 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-11-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000843 _Entry.BMRB_internal_directory_name 3_methylsalicylaldehyde loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000843 2 Mark Anderson E. bmse000843 3 John Markley L. bmse000843 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 bmse000843 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000843 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000843 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000843 '1H chemical shifts' 7 bmse000843 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-11-01 2011-10-31 original BMRB 'Original spectra from MMC' bmse000843 2 2011-12-14 2011-10-31 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000843 3 2012-01-27 2011-10-31 update BMRB 'removed existing spectral peaks' bmse000843 4 2012-01-27 2011-10-31 update BMRB 'Updating or adding transitions and assignments - again' bmse000843 5 2012-07-24 2011-10-31 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000843 6 2012-09-13 2011-10-31 update BMRB 'Added PubChem SID 126596883 to database loop' bmse000843 7 2012-10-17 2011-10-31 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000843 8 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000843 9 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000843 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000843 _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. bmse000843 1 2 T. Barrett T. ? bmse000843 1 3 D. Benson D. A. bmse000843 1 4 S. Bryant S. H. bmse000843 1 5 K. Canese K. ? bmse000843 1 6 V. Chetvenin V. ? bmse000843 1 7 D. Church D. M. bmse000843 1 8 M. DiCuccio M. ? bmse000843 1 9 R. Edgar R. ? bmse000843 1 10 S. Federhen S. ? bmse000843 1 11 L. Geer L. Y. bmse000843 1 12 W. Helmberg W. ? bmse000843 1 13 Y. Kapustin Y. ? bmse000843 1 14 D. Kenton D. L. bmse000843 1 15 O. Khovayko O. ? bmse000843 1 16 D. Lipman D. J. bmse000843 1 17 T. Madden T. L. bmse000843 1 18 D. Maglott D. R. bmse000843 1 19 J. Ostell J. ? bmse000843 1 20 K. Pruitt K. D. bmse000843 1 21 G. Schuler G. D. bmse000843 1 22 L. Schriml L. M. bmse000843 1 23 E. Sequeira E. ? bmse000843 1 24 S. Sherry S. T. bmse000843 1 25 K. Sirotkin K. ? bmse000843 1 26 A. Souvorov A. ? bmse000843 1 27 G. Starchenko G. ? bmse000843 1 28 T. Suzek T. O. bmse000843 1 29 R. Tatusov R. ? bmse000843 1 30 T. Tatusova T. A. bmse000843 1 31 L. Bagner L. ? bmse000843 1 32 E. Yaschenko E. ? bmse000843 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000843 _Assembly.ID 1 _Assembly.Name 3-Methylsalicylaldehyde _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 3-Methylsalicylaldehyde 1 $3-Methylsalicylaldehyde yes native no no bmse000843 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3-Methylsalicylaldehyde _Entity.Sf_category entity _Entity.Sf_framecode 3-Methylsalicylaldehyde _Entity.Entry_ID bmse000843 _Entity.ID 1 _Entity.Name 3-Methylsalicylaldehyde _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 bmse000843 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 bmse000843 _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 $3-Methylsalicylaldehyde 'not applicable' bmse000843 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 bmse000843 _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 $3-Methylsalicylaldehyde 'chemical synthesis' bmse000843 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 bmse000843 _Chem_comp.ID 1 _Chem_comp.Name 3-Methylsalicylaldehyde _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000843 _Chem_comp.InChI_code InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C8 H8 O2' _Chem_comp.Formula_weight 136.14792 _Chem_comp.Formula_mono_iso_wt_nat 136.052429501 _Chem_comp.Formula_mono_iso_wt_13C 144.0792682034 _Chem_comp.Formula_mono_iso_wt_15N 136.052429501 _Chem_comp.Formula_mono_iso_wt_13C_15N 144.0792682034 _Chem_comp.Image_file_name bmse000843.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000843.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 3-Methylsalicylaldehyde synonym bmse000843 1 2-Hydroxy-3-methylbenzaldehyde synonym bmse000843 1 2,3-Cresotaldehyde synonym bmse000843 1 3-methyl-2-hydroxybenzaldehyde synonym bmse000843 1 2-hydroxy-3-methylbenzaldehyde synonym bmse000843 1 '3-methylsalicylic aldehyde' synonym bmse000843 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/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3 INCHI na na bmse000843 1 InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3 INCHI ALATIS 3.003 bmse000843 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 2-hydroxy-3-methylbenzaldehyde PUBCHEM_IUPAC_NAME bmse000843 1 2-hydroxy-3-methyl-benzaldehyde PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000843 1 2-hydroxy-3-methyl-benzaldehyde PUBCHEM_IUPAC_OPENEYE_NAME bmse000843 1 2-hydroxy-3-methylbenzaldehyde PUBCHEM_IUPAC_CAS_NAME bmse000843 1 3-methyl-2-oxidanyl-benzaldehyde PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000843 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=CC=CC(=C1O)C=O bmse000843 1 isomeric CC1=CC=CC(=C1O)C=O bmse000843 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 O10 O 4.5981 1.3450 1 bmse000843 1 O9 O 2.0000 -0.1550 2 bmse000843 1 C6 C 5.4641 -0.1550 3 bmse000843 1 C8 C 4.5981 0.3450 4 bmse000843 1 C7 C 3.7320 -0.1550 5 bmse000843 1 C3 C 5.4641 -1.1550 6 bmse000843 1 C4 C 3.7320 -1.1550 7 bmse000843 1 C1 C 6.3301 0.3450 8 bmse000843 1 C2 C 4.5981 -1.6550 9 bmse000843 1 C5 C 2.8660 0.3450 10 bmse000843 1 H15 H 6.0010 -1.4650 11 bmse000843 1 H16 H 3.1951 -1.4650 12 bmse000843 1 H13 H 6.6401 -0.1919 13 bmse000843 1 H12 H 6.8671 0.6550 14 bmse000843 1 H11 H 6.0201 0.8819 15 bmse000843 1 H14 H 4.5981 -2.2750 16 bmse000843 1 H17 H 2.8660 0.9650 17 bmse000843 1 H18 H 5.1350 1.6550 18 bmse000843 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O10 O1 BMRB bmse000843 1 O9 O2 BMRB bmse000843 1 C6 C3 BMRB bmse000843 1 C8 C4 BMRB bmse000843 1 C7 C5 BMRB bmse000843 1 C3 C6 BMRB bmse000843 1 C4 C7 BMRB bmse000843 1 C1 C8 BMRB bmse000843 1 C2 C9 BMRB bmse000843 1 C5 C10 BMRB bmse000843 1 H15 H11 BMRB bmse000843 1 H16 H12 BMRB bmse000843 1 H13 H13 BMRB bmse000843 1 H12 H14 BMRB bmse000843 1 H11 H15 BMRB bmse000843 1 H14 H16 BMRB bmse000843 1 H17 H17 BMRB bmse000843 1 H18 H18 BMRB bmse000843 1 O10 O10 ALATIS bmse000843 1 O9 O9 ALATIS bmse000843 1 C6 C6 ALATIS bmse000843 1 C8 C8 ALATIS bmse000843 1 C7 C7 ALATIS bmse000843 1 C3 C3 ALATIS bmse000843 1 C4 C4 ALATIS bmse000843 1 C1 C1 ALATIS bmse000843 1 C2 C2 ALATIS bmse000843 1 C5 C5 ALATIS bmse000843 1 H15 H15 ALATIS bmse000843 1 H16 H16 ALATIS bmse000843 1 H13 H13 ALATIS bmse000843 1 H12 H12 ALATIS bmse000843 1 H11 H11 ALATIS bmse000843 1 H14 H14 ALATIS bmse000843 1 H17 H17 ALATIS bmse000843 1 H18 H18 ALATIS bmse000843 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 O10 C8 bmse000843 1 2 covalent SING O10 H18 bmse000843 1 3 covalent DOUB O9 C5 bmse000843 1 4 covalent DOUB C6 C8 bmse000843 1 5 covalent SING C6 C3 bmse000843 1 6 covalent SING C6 C1 bmse000843 1 7 covalent SING C8 C7 bmse000843 1 8 covalent DOUB C7 C4 bmse000843 1 9 covalent SING C7 C5 bmse000843 1 10 covalent DOUB C3 C2 bmse000843 1 11 covalent SING C3 H15 bmse000843 1 12 covalent SING C4 C2 bmse000843 1 13 covalent SING C4 H16 bmse000843 1 14 covalent SING C1 H13 bmse000843 1 15 covalent SING C1 H12 bmse000843 1 16 covalent SING C1 H11 bmse000843 1 17 covalent SING C2 H14 bmse000843 1 18 covalent SING C5 H17 bmse000843 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 126596883 sid 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 yes PubChem 522777 cid 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 yes CAS 824-42-0 ? 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 yes PubChem '24868130 ' sid 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 yes MMCD cq_09931 ? 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 yes 'Beilstein Registry Number' 1099377 ? 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 yes 'MDL number' MFCD00040798 ? 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no PubChem 8001626 sid 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no PubChem 71738998 sid 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no PubChem 24868130 sid 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no PubChem 49658717 sid 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no PubChem 14709465 sid 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no PubChem '24868130 ' sid 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no PubChem 854323 sid 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no 'CAS Registry' 824-42-0 'registry number' 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no Sigma-Aldrich 444553_ALDRICH ? 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no ChEBI CHEBI:20110 ? 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no ZINC ZINC02390003 ? 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no UM-BBD c0718 ? 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no KEGG C14087 'compound ID' 3-Methylsalicylaldehyde 'matching entry' bmse000843 1 no NMRShiftDB 20039698 ? 3-Methylsalicylaldehyde 'matching entry' bmse000843 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 bmse000843 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000843 _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.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 3-Methylsalicylaldehyde 'natural abundance' 1 $3-Methylsalicylaldehyde Solute 100 mM aldrich 3-Methylsalicylaldehyde bmse000843 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000843 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000843 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 bmse000843 _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 bmse000843 1 temperature 298 K bmse000843 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000843 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000843 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000843 1 Processing bmse000843 1 'Data analysis' bmse000843 1 'Peak picking' bmse000843 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 bmse000843 _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 bmse000843 _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 bmse000843 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000843 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000843 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000843 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000843 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000843 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000843 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000843 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' bmse000843 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000843 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000843 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000843 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000843 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000843 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000843 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000843 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000843 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000843 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000843 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000843 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000843 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000843 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000843 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000843 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000843 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000843 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000843 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000843 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000843 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000843 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000843 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000843 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 bmse000843 _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 bmse000843 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000843 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 bmse000843 _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 bmse000843 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000843 1 3 '1D 13C' 1 $sample_1 bmse000843 1 4 '1D DEPT90' 1 $sample_1 bmse000843 1 5 '1D DEPT135' 1 $sample_1 bmse000843 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000843 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000843 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000843 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 bmse000843 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 C6 C 13 126.824 1 C3 bmse000843 1 2 1 1 1 C8 C 13 159.960 1 C4 bmse000843 1 3 1 1 1 C7 C 13 119.989 1 C5 bmse000843 1 4 1 1 1 C3 C 13 137.841 1 C6 bmse000843 1 5 1 1 1 C4 C 13 131.369 1 C7 bmse000843 1 6 1 1 1 C1 C 13 15.045 1 C8 bmse000843 1 7 1 1 1 C2 C 13 119.365 1 C9 bmse000843 1 8 1 1 1 C5 C 13 196.781 1 C10 bmse000843 1 9 1 1 1 H15 H 1 7.400 4 H11 bmse000843 1 10 1 1 1 H16 H 1 7.400 4 H12 bmse000843 1 11 1 1 1 H13 H 1 2.275 1 H13 bmse000843 1 12 1 1 1 H12 H 1 2.275 1 H14 bmse000843 1 13 1 1 1 H11 H 1 2.275 1 H15 bmse000843 1 14 1 1 1 H14 H 1 6.931 1 H16 bmse000843 1 15 1 1 1 H17 H 1 9.879 1 H17 bmse000843 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 9 bmse000843 1 1 10 bmse000843 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 bmse000843 _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' 6493.50649350649 bmse000843 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 bmse000843 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000843 1 2 bmse000843 1 3 bmse000843 1 4 bmse000843 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 1 0.5 integration bmse000843 1 2 2 0.5 integration bmse000843 1 3 1 0.5 integration bmse000843 1 4 3 0.5 integration bmse000843 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 9.879 s bmse000843 1 2 1 7.400 m bmse000843 1 3 1 6.931 t bmse000843 1 4 1 2.275 s bmse000843 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 9.879 1 1 1 1 H17 bmse000843 1 2 1 7.400 1 1 1 1 H15 bmse000843 1 2 1 7.400 1 1 1 1 H16 bmse000843 1 3 1 6.931 1 1 1 1 H14 bmse000843 1 4 1 2.275 1 1 1 1 H13 bmse000843 1 4 1 2.275 1 1 1 1 H12 bmse000843 1 4 1 2.275 1 1 1 1 H11 bmse000843 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000843 1 2 bmse000843 1 3 bmse000843 1 4 bmse000843 1 5 bmse000843 1 6 bmse000843 1 7 bmse000843 1 8 bmse000843 1 9 bmse000843 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 6.59 Height bmse000843 1 2 1.66 Height bmse000843 1 3 1.46 Height bmse000843 1 4 1.90 Height bmse000843 1 5 1.56 Height bmse000843 1 6 1.49 Height bmse000843 1 7 2.71 Height bmse000843 1 8 1.31 Height bmse000843 1 9 15.00 Height bmse000843 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 9.8788 bmse000843 1 2 1 7.4094 bmse000843 1 3 1 7.4034 bmse000843 1 4 1 7.3940 bmse000843 1 5 1 7.3887 bmse000843 1 6 1 6.9459 bmse000843 1 7 1 6.9308 bmse000843 1 8 1 6.9157 bmse000843 1 9 1 2.2748 bmse000843 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 bmse000843 _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 bmse000843 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 bmse000843 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000843 2 2 bmse000843 2 3 bmse000843 2 4 bmse000843 2 5 bmse000843 2 6 bmse000843 2 7 bmse000843 2 8 bmse000843 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 1 196.781 bmse000843 2 2 1 159.960 bmse000843 2 3 1 137.841 bmse000843 2 4 1 131.369 bmse000843 2 5 1 126.824 bmse000843 2 6 1 119.989 bmse000843 2 7 1 119.365 bmse000843 2 8 1 15.045 bmse000843 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 1 196.781 1 1 1 1 C5 bmse000843 2 2 1 159.960 1 1 1 1 C8 bmse000843 2 3 1 137.841 1 1 1 1 C3 bmse000843 2 4 1 131.369 1 1 1 1 C4 bmse000843 2 5 1 126.824 1 1 1 1 C6 bmse000843 2 6 1 119.989 1 1 1 1 C7 bmse000843 2 7 1 119.365 1 1 1 1 C2 bmse000843 2 8 1 15.045 1 1 1 1 C1 bmse000843 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000843 2 2 bmse000843 2 3 bmse000843 2 4 bmse000843 2 5 bmse000843 2 6 bmse000843 2 7 bmse000843 2 8 bmse000843 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.81 Height bmse000843 2 2 1.29 Height bmse000843 2 3 3.17 Height bmse000843 2 4 3.37 Height bmse000843 2 5 1.36 Height bmse000843 2 6 1.46 Height bmse000843 2 7 3.17 Height bmse000843 2 8 3.11 Height bmse000843 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 196.7812 bmse000843 2 2 1 159.9597 bmse000843 2 3 1 137.8408 bmse000843 2 4 1 131.3689 bmse000843 2 5 1 126.8240 bmse000843 2 6 1 119.9886 bmse000843 2 7 1 119.3648 bmse000843 2 8 1 15.0450 bmse000843 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 bmse000843 _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 bmse000843 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 bmse000843 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000843 3 2 bmse000843 3 3 bmse000843 3 4 bmse000843 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 1 196.781 bmse000843 3 2 1 137.841 bmse000843 3 3 1 131.370 bmse000843 3 4 1 119.366 bmse000843 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 1 196.781 1 1 1 1 C5 bmse000843 3 2 1 137.841 1 1 1 1 C3 bmse000843 3 3 1 131.370 1 1 1 1 C4 bmse000843 3 4 1 119.366 1 1 1 1 C2 bmse000843 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 bmse000843 _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 bmse000843 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 bmse000843 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000843 4 2 bmse000843 4 3 bmse000843 4 4 bmse000843 4 5 bmse000843 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 1 196.782 positive bmse000843 4 2 1 137.840 positive bmse000843 4 3 1 131.368 positive bmse000843 4 4 1 119.363 positive bmse000843 4 5 1 15.045 positive bmse000843 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 1 196.782 1 1 1 1 C5 bmse000843 4 2 1 137.840 1 1 1 1 C3 bmse000843 4 3 1 131.368 1 1 1 1 C4 bmse000843 4 4 1 119.363 1 1 1 1 C2 bmse000843 4 5 1 15.045 1 1 1 1 C1 bmse000843 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 bmse000843 _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' 6493.50649350649 bmse000843 5 2 C 13 'Full C' 18225.5360006456 bmse000843 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 bmse000843 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000843 5 2 bmse000843 5 3 bmse000843 5 4 bmse000843 5 5 bmse000843 5 6 bmse000843 5 7 bmse000843 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 7.384 1JCH bmse000843 5 1 2 137.882 1JCH bmse000843 5 2 1 7.394 1JCH bmse000843 5 2 2 131.345 1JCH bmse000843 5 3 1 6.920 1JCH bmse000843 5 3 2 119.354 1JCH bmse000843 5 4 1 2.264 1JCH bmse000843 5 4 2 15.058 1JCH bmse000843 5 5 1 6.920 LR bmse000843 5 5 2 137.890 LR bmse000843 5 6 1 6.920 LR bmse000843 5 6 2 131.336 LR bmse000843 5 7 1 7.393 LR bmse000843 5 7 2 119.382 LR bmse000843 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 7.384 1 1 1 1 H15 bmse000843 5 1 2 137.882 1 1 1 1 C3 bmse000843 5 2 1 7.394 1 1 1 1 H16 bmse000843 5 2 2 131.345 1 1 1 1 C4 bmse000843 5 3 1 6.920 1 1 1 1 H14 bmse000843 5 3 2 119.354 1 1 1 1 C2 bmse000843 5 4 1 2.264 1 1 1 1 H13 bmse000843 5 4 1 2.264 1 1 1 1 H12 bmse000843 5 4 1 2.264 1 1 1 1 H11 bmse000843 5 4 2 15.058 1 1 1 1 C1 bmse000843 5 5 1 6.920 1 1 1 1 H14 bmse000843 5 5 2 137.890 1 1 1 1 C3 bmse000843 5 6 1 6.920 1 1 1 1 H14 bmse000843 5 6 2 131.336 1 1 1 1 C4 bmse000843 5 7 1 7.393 1 1 1 1 H15 bmse000843 5 7 1 7.393 1 1 1 1 H16 bmse000843 5 7 2 119.382 1 1 1 1 C2 bmse000843 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 bmse000843 _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' 6493.50649350649 bmse000843 6 2 C 13 'Full C' 29664.5950108848 bmse000843 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 bmse000843 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000843 6 2 bmse000843 6 3 bmse000843 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 2.274 LR bmse000843 6 1 2 126.868 LR bmse000843 6 2 1 2.273 LR bmse000843 6 2 2 137.829 LR bmse000843 6 3 1 2.275 LR bmse000843 6 3 2 159.983 LR bmse000843 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 2.274 1 1 1 1 H13 bmse000843 6 1 1 2.274 1 1 1 1 H12 bmse000843 6 1 1 2.274 1 1 1 1 H11 bmse000843 6 1 2 126.868 1 1 1 1 C6 bmse000843 6 2 1 2.273 1 1 1 1 H13 bmse000843 6 2 1 2.273 1 1 1 1 H12 bmse000843 6 2 1 2.273 1 1 1 1 H11 bmse000843 6 2 2 137.829 1 1 1 1 C3 bmse000843 6 3 1 2.275 1 1 1 1 H13 bmse000843 6 3 1 2.275 1 1 1 1 H12 bmse000843 6 3 1 2.275 1 1 1 1 H11 bmse000843 6 3 2 159.983 1 1 1 1 C8 bmse000843 6 stop_ save_