data_bmse000732 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000732 _Entry.Title 6_ethylmercaptopurine _Entry.Version_type update _Entry.Submission_date 2010-03-31 _Entry.Accession_date 2010-03-31 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-03-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000732 _Entry.BMRB_internal_directory_name 6_ethylmercaptopurine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000732 2 Mark Anderson E. bmse000732 3 John Markley L. bmse000732 4 Ravi Rapolu ? bmse000732 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000732 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000732 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 7 bmse000732 '1H chemical shifts' 7 bmse000732 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-03-31 2010-03-31 original BMRB 'Original spectra from MMC' bmse000732 2 2010-10-08 2010-03-31 update BMRB 'Removed empty loops for database compliance' bmse000732 3 2010-10-20 2010-03-31 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000732 4 2010-11-16 2010-03-31 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000732 5 2011-01-31 2010-03-31 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000732 6 2011-04-04 2010-03-31 update BMRB 'Added Provenance tag to chem_comp' bmse000732 7 2011-09-09 2010-03-31 update BMRB 'Brought up to date with latest Dictionary' bmse000732 8 2011-12-14 2010-03-31 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000732 9 2011-12-16 2010-03-31 update BMRB 'Standardized solvent' bmse000732 10 2012-04-24 2010-03-31 update BMRB 'removed existing assignments, existing spectral peaks' bmse000732 11 2012-04-24 2010-03-31 update BMRB 'Updating transitions; fixed peak description' bmse000732 12 2012-04-30 2010-03-31 update BMRB 'removed existing assignments, existing spectral peaks' bmse000732 13 2012-04-30 2010-03-31 update BMRB 'Updating transitions; fixed peak description' bmse000732 14 2012-07-24 2010-03-31 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000732 15 2012-09-13 2010-03-31 update BMRB 'Added PubChem SID 111677863 to database loop' bmse000732 16 2012-10-17 2010-03-31 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000732 17 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000732 18 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000732 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000732 _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. bmse000732 1 2 T. Barrett T. ? bmse000732 1 3 D. Benson D. A. bmse000732 1 4 S. Bryant S. H. bmse000732 1 5 K. Canese K. ? bmse000732 1 6 V. Chetvenin V. ? bmse000732 1 7 D. Church D. M. bmse000732 1 8 M. DiCuccio M. ? bmse000732 1 9 R. Edgar R. ? bmse000732 1 10 S. Federhen S. ? bmse000732 1 11 L. Geer L. Y. bmse000732 1 12 W. Helmberg W. ? bmse000732 1 13 Y. Kapustin Y. ? bmse000732 1 14 D. Kenton D. L. bmse000732 1 15 O. Khovayko O. ? bmse000732 1 16 D. Lipman D. J. bmse000732 1 17 T. Madden T. L. bmse000732 1 18 D. Maglott D. R. bmse000732 1 19 J. Ostell J. ? bmse000732 1 20 K. Pruitt K. D. bmse000732 1 21 G. Schuler G. D. bmse000732 1 22 L. Schriml L. M. bmse000732 1 23 E. Sequeira E. ? bmse000732 1 24 S. Sherry S. T. bmse000732 1 25 K. Sirotkin K. ? bmse000732 1 26 A. Souvorov A. ? bmse000732 1 27 G. Starchenko G. ? bmse000732 1 28 T. Suzek T. O. bmse000732 1 29 R. Tatusov R. ? bmse000732 1 30 T. Tatusova T. A. bmse000732 1 31 L. Bagner L. ? bmse000732 1 32 E. Yaschenko E. ? bmse000732 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000732 _Assembly.ID 1 _Assembly.Name 6-ethylmercaptopurine _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 6-ethylmercaptopurine 1 $6-ethylmercaptopurine yes native no no bmse000732 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_6-ethylmercaptopurine _Entity.Sf_category entity _Entity.Sf_framecode 6-ethylmercaptopurine _Entity.Entry_ID bmse000732 _Entity.ID 1 _Entity.Name 6-ethylmercaptopurine _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 bmse000732 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 bmse000732 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $6-ethylmercaptopurine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000732 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 bmse000732 _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 $6-ethylmercaptopurine 'chemical synthesis' bmse000732 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 bmse000732 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 6-ethylmercaptopurine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000732 _Chem_comp.InChI_code InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C7 H8 N4 S' _Chem_comp.Formula_weight 180.23022 _Chem_comp.Formula_mono_iso_wt_nat 180.0469669676 _Chem_comp.Formula_mono_iso_wt_13C 187.0704508322 _Chem_comp.Formula_mono_iso_wt_15N 184.0351065404 _Chem_comp.Formula_mono_iso_wt_13C_15N 191.058590405 _Chem_comp.Image_file_name bmse000732.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000732.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 6-Ethylsulfanyl-9H-purine synonym bmse000732 1 6-(Ethylthio)purine synonym bmse000732 1 6-Ethylmercaptopurine synonym bmse000732 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/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11) ; INCHI na na bmse000732 1 InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11) INCHI ALATIS 3.003 bmse000732 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 6-ethylsulfanyl-7H-purine PUBCHEM_IUPAC_NAME bmse000732 1 6-(ethylthio)-7H-purine PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000732 1 6-ethylsulfanyl-7H-purine PUBCHEM_IUPAC_OPENEYE_NAME bmse000732 1 6-(ethylthio)-7H-purine PUBCHEM_IUPAC_CAS_NAME bmse000732 1 6-ethylsulfanyl-7H-purine PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000732 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCSC1=NC=NC2=C1NC=N2 bmse000732 1 isomeric CCSC1=NC=NC2=C1NC=N2 bmse000732 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 S12 S 2.8660 0.7500 1 bmse000732 1 N8 N 4.6783 -0.4453 2 bmse000732 1 N9 N 4.6783 -2.0547 3 bmse000732 1 N11 N 2.0000 -0.7500 4 bmse000732 1 N10 N 2.8660 -2.2500 5 bmse000732 1 C5 C 3.7321 -0.7500 6 bmse000732 1 C7 C 2.8660 -0.2500 7 bmse000732 1 C6 C 3.7321 -1.7500 8 bmse000732 1 C2 C 2.0000 1.2500 9 bmse000732 1 C3 C 5.2619 -1.2500 10 bmse000732 1 C1 C 2.0000 2.2500 11 bmse000732 1 C4 C 2.0000 -1.7500 12 bmse000732 1 H20 H 4.8709 0.1441 13 bmse000732 1 H16 H 1.3894 1.3577 14 bmse000732 1 H17 H 1.7879 0.6674 15 bmse000732 1 H18 H 5.8819 -1.2500 16 bmse000732 1 H15 H 2.6200 2.2500 17 bmse000732 1 H13 H 2.0000 2.8700 18 bmse000732 1 H14 H 1.3800 2.2500 19 bmse000732 1 H19 H 1.4631 -2.0600 20 bmse000732 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S12 S1 BMRB bmse000732 1 N8 N2 BMRB bmse000732 1 N9 N3 BMRB bmse000732 1 N11 N4 BMRB bmse000732 1 N10 N5 BMRB bmse000732 1 C5 C6 BMRB bmse000732 1 C7 C7 BMRB bmse000732 1 C6 C8 BMRB bmse000732 1 C2 C9 BMRB bmse000732 1 C3 C10 BMRB bmse000732 1 C1 C11 BMRB bmse000732 1 C4 C12 BMRB bmse000732 1 H20 H13 BMRB bmse000732 1 H16 H14 BMRB bmse000732 1 H17 H15 BMRB bmse000732 1 H18 H16 BMRB bmse000732 1 H15 H17 BMRB bmse000732 1 H13 H18 BMRB bmse000732 1 H14 H19 BMRB bmse000732 1 H19 H20 BMRB bmse000732 1 S12 S12 ALATIS bmse000732 1 N8 N8 ALATIS bmse000732 1 N9 N9 ALATIS bmse000732 1 N11 N11 ALATIS bmse000732 1 N10 N10 ALATIS bmse000732 1 C5 C5 ALATIS bmse000732 1 C7 C7 ALATIS bmse000732 1 C6 C6 ALATIS bmse000732 1 C2 C2 ALATIS bmse000732 1 C3 C3 ALATIS bmse000732 1 C1 C1 ALATIS bmse000732 1 C4 C4 ALATIS bmse000732 1 H20 H20 ALATIS bmse000732 1 H16 H16 ALATIS bmse000732 1 H17 H17 ALATIS bmse000732 1 H18 H18 ALATIS bmse000732 1 H15 H15 ALATIS bmse000732 1 H13 H13 ALATIS bmse000732 1 H14 H14 ALATIS bmse000732 1 H19 H19 ALATIS bmse000732 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 S12 C7 bmse000732 1 2 covalent SING S12 C2 bmse000732 1 3 covalent SING N8 C5 bmse000732 1 4 covalent SING N8 C3 bmse000732 1 5 covalent SING N8 H20 bmse000732 1 6 covalent SING N9 C6 bmse000732 1 7 covalent DOUB N9 C3 bmse000732 1 8 covalent DOUB N11 C7 bmse000732 1 9 covalent SING N11 C4 bmse000732 1 10 covalent SING N10 C6 bmse000732 1 11 covalent DOUB N10 C4 bmse000732 1 12 covalent SING C5 C7 bmse000732 1 13 covalent DOUB C5 C6 bmse000732 1 14 covalent SING C2 C1 bmse000732 1 15 covalent SING C2 H16 bmse000732 1 16 covalent SING C2 H17 bmse000732 1 17 covalent SING C3 H18 bmse000732 1 18 covalent SING C1 H15 bmse000732 1 19 covalent SING C1 H13 bmse000732 1 20 covalent SING C1 H14 bmse000732 1 21 covalent SING C4 H19 bmse000732 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 111677863 sid 6-ethylmercaptopurine 'matching entry' bmse000732 1 no PubChem 94971 cid 6-ethylmercaptopurine 'matching entry' bmse000732 1 no PubChem 72794223 sid 6-ethylmercaptopurine 'matching entry' bmse000732 1 no PubChem 85485371 sid 6-ethylmercaptopurine 'matching entry' bmse000732 1 no PubChem 24894541 sid 6-ethylmercaptopurine 'matching entry' bmse000732 1 no PubChem 17395623 sid 6-ethylmercaptopurine 'matching entry' bmse000732 1 no 'CAS Registry' 5417-84-5 'registry number' 6-ethylmercaptopurine 'matching entry' bmse000732 1 no Sigma-Aldrich E4126_SIGMA ? 6-ethylmercaptopurine 'matching entry' bmse000732 1 no ChEBI CHEBI:292912 ? 6-ethylmercaptopurine 'matching entry' bmse000732 1 no KEGG C14623 'compound ID' 6-ethylmercaptopurine 'matching entry' bmse000732 1 no ZINC ZINC00402884 ? 6-ethylmercaptopurine 'matching entry' bmse000732 1 yes MMCD cq_16293 ? 6-ethylmercaptopurine 'matching entry' bmse000732 1 yes CAS 5417-84-5 ? 6-ethylmercaptopurine 'matching entry' bmse000732 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 bmse000732 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000732 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 6-ethylmercaptopurine 'natural abundance' 1 $6-ethylmercaptopurine Solute Saturated 1 Sigma-Aldrich 6_ethylmercaptopurine n/a bmse000732 1 2 methanol '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000732 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000732 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 bmse000732 _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 bmse000732 1 temperature 298 K bmse000732 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000732 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000732 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000732 1 Processing bmse000732 1 'Data analysis' bmse000732 1 'Peak picking' bmse000732 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000732 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000732 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000732 2 Processing bmse000732 2 'Data analysis' bmse000732 2 'Peak picking' bmse000732 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000732 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000732 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000732 3 'Peak picking' bmse000732 3 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 bmse000732 _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 bmse000732 _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 bmse000732 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000732 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000732 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000732 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000732 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000732 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000732 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000732 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' bmse000732 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000732 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000732 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000732 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000732 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000732 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000732 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000732 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000732 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000732 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000732 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000732 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000732 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000732 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000732 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000732 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 bmse000732 _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 bmse000732 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000732 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 bmse000732 _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 bmse000732 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000732 1 3 '1D 13C' 1 $sample_1 bmse000732 1 4 '1D DEPT90' 1 $sample_1 bmse000732 1 5 '1D DEPT135' 1 $sample_1 bmse000732 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000732 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000732 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000732 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 bmse000732 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 C5 C 13 130.005 1 C6 bmse000732 1 2 1 1 1 C7 C 13 161.024 1 C7 bmse000732 1 3 1 1 1 C6 C 13 151.570 1 C8 bmse000732 1 4 1 1 1 C2 C 13 24.138 1 C9 bmse000732 1 5 1 1 1 C3 C 13 144.221 1 C10 bmse000732 1 6 1 1 1 C1 C 13 15.299 1 C11 bmse000732 1 7 1 1 1 C4 C 13 153.076 1 C12 bmse000732 1 8 1 1 1 H16 H 1 3.397 1 H14 bmse000732 1 9 1 1 1 H17 H 1 3.397 1 H15 bmse000732 1 10 1 1 1 H18 H 1 8.342 1 H16 bmse000732 1 11 1 1 1 H15 H 1 1.440 1 H17 bmse000732 1 12 1 1 1 H13 H 1 1.440 1 H18 bmse000732 1 13 1 1 1 H14 H 1 1.440 1 H19 bmse000732 1 14 1 1 1 H19 H 1 8.671 1 H20 bmse000732 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 bmse000732 _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 bmse000732 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 bmse000732 1 2 $software_2 bmse000732 1 3 $software_3 bmse000732 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000732 1 2 bmse000732 1 3 bmse000732 1 4 bmse000732 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 0.5 ? integration bmse000732 1 2 0.5 ? integration bmse000732 1 3 2 0.5 integration bmse000732 1 4 3 0.5 integration bmse000732 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 8.671 s bmse000732 1 2 1 8.342 s bmse000732 1 3 1 3.397 q bmse000732 1 4 1 1.440 t bmse000732 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 8.671 1 1 1 1 H19 bmse000732 1 2 1 8.342 1 1 1 1 H18 bmse000732 1 3 1 3.397 1 1 1 1 H16 bmse000732 1 3 1 3.397 1 1 1 1 H17 bmse000732 1 4 1 1.440 1 1 1 1 H15 bmse000732 1 4 1 1.440 1 1 1 1 H13 bmse000732 1 4 1 1.440 1 1 1 1 H14 bmse000732 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000732 1 2 bmse000732 1 3 bmse000732 1 4 bmse000732 1 5 bmse000732 1 6 bmse000732 1 7 bmse000732 1 8 bmse000732 1 9 bmse000732 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 8869696 Height bmse000732 1 2 6899012 Height bmse000732 1 3 4731474 Height bmse000732 1 4 13925178 Height bmse000732 1 5 13939931 Height bmse000732 1 6 4929904 Height bmse000732 1 7 13522662 Height bmse000732 1 8 27149392 Height bmse000732 1 9 13240246 Height bmse000732 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 8.670 bmse000732 1 2 1 8.341 bmse000732 1 3 1 3.419 bmse000732 1 4 1 3.403 bmse000732 1 5 1 3.389 bmse000732 1 6 1 3.374 bmse000732 1 7 1 1.453 bmse000732 1 8 1 1.439 bmse000732 1 9 1 1.424 bmse000732 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 bmse000732 _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 bmse000732 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 bmse000732 2 2 $software_2 bmse000732 2 3 $software_3 bmse000732 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000732 2 2 bmse000732 2 3 bmse000732 2 4 bmse000732 2 5 bmse000732 2 6 bmse000732 2 7 bmse000732 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 1 161.024 bmse000732 2 2 1 153.076 bmse000732 2 3 1 151.570 bmse000732 2 4 1 144.221 bmse000732 2 5 1 130.005 bmse000732 2 6 1 24.138 bmse000732 2 7 1 15.299 bmse000732 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 1 161.024 1 1 1 1 C7 bmse000732 2 2 1 153.076 1 1 1 1 C4 bmse000732 2 3 1 151.570 1 1 1 1 C6 bmse000732 2 4 1 144.221 1 1 1 1 C3 bmse000732 2 5 1 130.005 1 1 1 1 C5 bmse000732 2 6 1 24.138 1 1 1 1 C2 bmse000732 2 7 1 15.299 1 1 1 1 C1 bmse000732 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000732 2 2 bmse000732 2 3 bmse000732 2 4 bmse000732 2 5 bmse000732 2 6 bmse000732 2 7 bmse000732 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 3438677 Height bmse000732 2 2 -2591747 Height bmse000732 2 3 3295905 Height bmse000732 2 4 36656976 Height bmse000732 2 5 282410 Height bmse000732 2 6 305391424 Height bmse000732 2 7 436778496 Height bmse000732 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 1 160.955 bmse000732 2 2 1 153.165 bmse000732 2 3 1 151.428 bmse000732 2 4 1 144.198 bmse000732 2 5 1 130.045 bmse000732 2 6 1 24.149 bmse000732 2 7 1 15.312 bmse000732 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 bmse000732 _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 bmse000732 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 bmse000732 3 2 $software_2 bmse000732 3 3 $software_3 bmse000732 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000732 3 2 bmse000732 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 1 153.077 bmse000732 3 2 1 144.188 bmse000732 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 1 153.077 1 1 1 1 C4 bmse000732 3 2 1 144.188 1 1 1 1 C3 bmse000732 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 bmse000732 _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 bmse000732 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 bmse000732 4 2 $software_2 bmse000732 4 3 $software_3 bmse000732 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000732 4 2 bmse000732 4 3 bmse000732 4 4 bmse000732 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 1 153.078 positive bmse000732 4 2 1 144.191 positive bmse000732 4 3 1 24.139 negative bmse000732 4 4 1 15.298 positive bmse000732 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 1 153.078 1 1 1 1 C4 bmse000732 4 2 1 144.191 1 1 1 1 C3 bmse000732 4 3 1 24.139 1 1 1 1 C2 bmse000732 4 4 1 15.298 1 1 1 1 C1 bmse000732 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 bmse000732 _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 bmse000732 5 2 C 13 'Full C' 29664.5950108848 bmse000732 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 bmse000732 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000732 5 2 bmse000732 5 3 bmse000732 5 4 bmse000732 5 5 bmse000732 5 6 bmse000732 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 8.674 1JCH bmse000732 5 1 2 153.030 1JCH bmse000732 5 2 1 8.343 1JCH bmse000732 5 2 2 144.033 1JCH bmse000732 5 3 1 3.404 1JCH bmse000732 5 3 2 24.160 1JCH bmse000732 5 4 1 1.440 1JCH bmse000732 5 4 2 15.390 1JCH bmse000732 5 5 1 1.443 LR bmse000732 5 5 2 24.160 LR bmse000732 5 6 1 3.407 LR bmse000732 5 6 2 15.390 LR bmse000732 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 8.674 1 1 1 1 H19 bmse000732 5 1 2 153.030 1 1 1 1 C4 bmse000732 5 2 1 8.343 1 1 1 1 H18 bmse000732 5 2 2 144.033 1 1 1 1 C3 bmse000732 5 3 1 3.404 1 1 1 1 H16 bmse000732 5 3 1 3.404 1 1 1 1 H17 bmse000732 5 3 2 24.160 1 1 1 1 C2 bmse000732 5 4 1 1.440 1 1 1 1 H15 bmse000732 5 4 1 1.440 1 1 1 1 H13 bmse000732 5 4 1 1.440 1 1 1 1 H14 bmse000732 5 4 2 15.390 1 1 1 1 C1 bmse000732 5 5 1 1.443 1 1 1 1 H15 bmse000732 5 5 1 1.443 1 1 1 1 H13 bmse000732 5 5 1 1.443 1 1 1 1 H14 bmse000732 5 5 2 24.160 1 1 1 1 C2 bmse000732 5 6 1 3.407 1 1 1 1 H16 bmse000732 5 6 1 3.407 1 1 1 1 H17 bmse000732 5 6 2 15.390 1 1 1 1 C1 bmse000732 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 bmse000732 _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 bmse000732 6 2 C 13 'Full C' 29664.5950108848 bmse000732 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 bmse000732 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000732 6 2 bmse000732 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 3.392 LR bmse000732 6 1 2 160.763 LR bmse000732 6 2 1 8.665 LR bmse000732 6 2 2 160.691 LR bmse000732 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 3.392 1 1 1 1 H16 bmse000732 6 1 1 3.392 1 1 1 1 H17 bmse000732 6 1 2 160.763 1 1 1 1 C7 bmse000732 6 2 1 8.665 1 1 1 1 H19 bmse000732 6 2 2 160.691 1 1 1 1 C7 bmse000732 6 stop_ save_