data_bmse000787 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000787 _Entry.Title MES _Entry.Version_type update _Entry.Submission_date 2011-03-09 _Entry.Accession_date 2011-03-09 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-03-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000787 _Entry.BMRB_internal_directory_name MES loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000787 2 Mark Anderson E. bmse000787 3 John Markley L. bmse000787 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 bmse000787 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000787 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000787 '1H chemical shifts' 12 bmse000787 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-03-10 2011-03-09 original BMRB 'Original spectra from MMC' bmse000787 2 2011-04-04 2011-03-09 update BMRB 'Added Provenance tag to chem_comp' bmse000787 3 2011-04-11 2011-03-09 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000787 4 2011-07-14 2011-03-09 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000787 5 2011-09-09 2011-03-09 update BMRB 'Brought up to date with latest Dictionary' bmse000787 6 2011-12-14 2011-03-09 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000787 7 2012-07-24 2011-03-09 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000787 8 2012-09-13 2011-03-09 update BMRB 'Added PubChem SID 113284768 to database loop' bmse000787 9 2012-09-18 2011-03-09 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000787 10 2012-10-17 2011-03-09 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000787 11 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000787 12 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000787 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000787 _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. bmse000787 1 2 T. Barrett T. ? bmse000787 1 3 D. Benson D. A. bmse000787 1 4 S. Bryant S. H. bmse000787 1 5 K. Canese K. ? bmse000787 1 6 V. Chetvenin V. ? bmse000787 1 7 D. Church D. M. bmse000787 1 8 M. DiCuccio M. ? bmse000787 1 9 R. Edgar R. ? bmse000787 1 10 S. Federhen S. ? bmse000787 1 11 L. Geer L. Y. bmse000787 1 12 W. Helmberg W. ? bmse000787 1 13 Y. Kapustin Y. ? bmse000787 1 14 D. Kenton D. L. bmse000787 1 15 O. Khovayko O. ? bmse000787 1 16 D. Lipman D. J. bmse000787 1 17 T. Madden T. L. bmse000787 1 18 D. Maglott D. R. bmse000787 1 19 J. Ostell J. ? bmse000787 1 20 K. Pruitt K. D. bmse000787 1 21 G. Schuler G. D. bmse000787 1 22 L. Schriml L. M. bmse000787 1 23 E. Sequeira E. ? bmse000787 1 24 S. Sherry S. T. bmse000787 1 25 K. Sirotkin K. ? bmse000787 1 26 A. Souvorov A. ? bmse000787 1 27 G. Starchenko G. ? bmse000787 1 28 T. Suzek T. O. bmse000787 1 29 R. Tatusov R. ? bmse000787 1 30 T. Tatusova T. A. bmse000787 1 31 L. Bagner L. ? bmse000787 1 32 E. Yaschenko E. ? bmse000787 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000787 _Assembly.ID 1 _Assembly.Name MES _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 MES 1 $MES yes native no no bmse000787 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MES _Entity.Sf_category entity _Entity.Sf_framecode MES _Entity.Entry_ID bmse000787 _Entity.ID 1 _Entity.Name MES _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 bmse000787 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 bmse000787 _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 $MES n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000787 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 bmse000787 _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 $MES 'chemical synthesis' bmse000787 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 bmse000787 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name MES _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000787 _Chem_comp.PDB_code MES _Chem_comp.InChI_code InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O4 S' _Chem_comp.Formula_weight 195.23672 _Chem_comp.Formula_mono_iso_wt_nat 195.0565286009 _Chem_comp.Formula_mono_iso_wt_13C 201.0766576277 _Chem_comp.Formula_mono_iso_wt_15N 196.0535634941 _Chem_comp.Formula_mono_iso_wt_13C_15N 202.0736925209 _Chem_comp.Image_file_name bmse000787.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000787.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 MES synonym bmse000787 1 '4-Morpholineethanesulfonic acid' synonym bmse000787 1 '2-(N-Morpholino)ethanesulfonic acid' synonym bmse000787 1 '2-(4-Morpholino)ethanesulfonic acid' synonym bmse000787 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/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) INCHI na na bmse000787 1 InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) INCHI ALATIS 3.003 bmse000787 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-morpholin-4-ylethanesulfonic acid' PUBCHEM_IUPAC_NAME bmse000787 1 '2-morpholinoethanesulfonic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000787 1 '2-morpholinoethanesulfonic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000787 1 '2-(4-morpholinyl)ethanesulfonic acid' PUBCHEM_IUPAC_CAS_NAME bmse000787 1 '2-morpholin-4-ylethanesulfonic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000787 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1COCCN1CCS(=O)(=O)O bmse000787 1 isomeric C1COCCN1CCS(=O)(=O)O bmse000787 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 3.0000 -1.5950 1 bmse000787 1 O11 O 3.8660 2.9050 2 bmse000787 1 O8 O 3.0000 -2.5950 3 bmse000787 1 O9 O 2.0000 -1.5950 4 bmse000787 1 O10 O 4.0000 -1.5950 5 bmse000787 1 N7 N 3.8660 0.9050 6 bmse000787 1 C1 C 4.7320 1.4050 7 bmse000787 1 C2 C 3.0000 1.4050 8 bmse000787 1 C3 C 3.8660 -0.0950 9 bmse000787 1 C4 C 4.7320 2.4050 10 bmse000787 1 C5 C 3.0000 2.4050 11 bmse000787 1 C6 C 3.0000 -0.5950 12 bmse000787 1 H17 H 4.0781 -0.6776 13 bmse000787 1 H18 H 4.4766 0.0127 14 bmse000787 1 H13 H 4.9441 0.8224 15 bmse000787 1 H14 H 5.3426 1.5127 16 bmse000787 1 H15 H 2.3894 1.5127 17 bmse000787 1 H16 H 2.7880 0.8224 18 bmse000787 1 H19 H 5.3426 2.2973 19 bmse000787 1 H20 H 4.9441 2.9876 20 bmse000787 1 H21 H 2.7880 2.9876 21 bmse000787 1 H22 H 2.3894 2.2973 22 bmse000787 1 H23 H 2.7880 -0.0124 23 bmse000787 1 H24 H 2.3894 -0.7027 24 bmse000787 1 H25 H 2.4631 -2.9050 25 bmse000787 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 bmse000787 1 O11 O2 BMRB bmse000787 1 O8 O3 BMRB bmse000787 1 O9 O4 BMRB bmse000787 1 O10 O5 BMRB bmse000787 1 N7 N6 BMRB bmse000787 1 C1 C7 BMRB bmse000787 1 C2 C8 BMRB bmse000787 1 C3 C9 BMRB bmse000787 1 C4 C10 BMRB bmse000787 1 C5 C11 BMRB bmse000787 1 C6 C12 BMRB bmse000787 1 H17 H13 BMRB bmse000787 1 H18 H14 BMRB bmse000787 1 H13 H15 BMRB bmse000787 1 H14 H16 BMRB bmse000787 1 H15 H17 BMRB bmse000787 1 H16 H18 BMRB bmse000787 1 H19 H19 BMRB bmse000787 1 H20 H20 BMRB bmse000787 1 H21 H21 BMRB bmse000787 1 H22 H22 BMRB bmse000787 1 H23 H23 BMRB bmse000787 1 H24 H24 BMRB bmse000787 1 H25 H25 BMRB bmse000787 1 S12 S12 ALATIS bmse000787 1 O11 O11 ALATIS bmse000787 1 O8 O8 ALATIS bmse000787 1 O9 O9 ALATIS bmse000787 1 O10 O10 ALATIS bmse000787 1 N7 N7 ALATIS bmse000787 1 C1 C1 ALATIS bmse000787 1 C2 C2 ALATIS bmse000787 1 C3 C3 ALATIS bmse000787 1 C4 C4 ALATIS bmse000787 1 C5 C5 ALATIS bmse000787 1 C6 C6 ALATIS bmse000787 1 H17 H17 ALATIS bmse000787 1 H18 H18 ALATIS bmse000787 1 H13 H13 ALATIS bmse000787 1 H14 H14 ALATIS bmse000787 1 H15 H15 ALATIS bmse000787 1 H16 H16 ALATIS bmse000787 1 H19 H19 ALATIS bmse000787 1 H20 H20 ALATIS bmse000787 1 H21 H21 ALATIS bmse000787 1 H22 H22 ALATIS bmse000787 1 H23 H23 ALATIS bmse000787 1 H24 H24 ALATIS bmse000787 1 H25 H25 ALATIS bmse000787 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 O8 bmse000787 1 2 covalent DOUB S12 O9 bmse000787 1 3 covalent DOUB S12 O10 bmse000787 1 4 covalent SING S12 C6 bmse000787 1 5 covalent SING O11 C4 bmse000787 1 6 covalent SING O11 C5 bmse000787 1 7 covalent SING O8 H25 bmse000787 1 8 covalent SING N7 C1 bmse000787 1 9 covalent SING N7 C2 bmse000787 1 10 covalent SING N7 C3 bmse000787 1 11 covalent SING C1 C4 bmse000787 1 12 covalent SING C1 H13 bmse000787 1 13 covalent SING C1 H14 bmse000787 1 14 covalent SING C2 C5 bmse000787 1 15 covalent SING C2 H15 bmse000787 1 16 covalent SING C2 H16 bmse000787 1 17 covalent SING C3 C6 bmse000787 1 18 covalent SING C3 H17 bmse000787 1 19 covalent SING C3 H18 bmse000787 1 20 covalent SING C4 H19 bmse000787 1 21 covalent SING C4 H20 bmse000787 1 22 covalent SING C5 H21 bmse000787 1 23 covalent SING C5 H22 bmse000787 1 24 covalent SING C6 H23 bmse000787 1 25 covalent SING C6 H24 bmse000787 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 113284768 sid MES 'matching entry' bmse000787 1 yes PubChem 78165 cid MES 'matching entry' bmse000787 1 yes MDL MFCD00006181 ? MES 'matching entry' bmse000787 1 yes CAS 4432-31-9 ? MES 'matching entry' bmse000787 1 yes MMCD cq_14284 ? MES 'matching entry' bmse000787 1 no PubChem 10380057 sid MES 'matching entry' bmse000787 1 no PubChem 24896867 sid MES 'matching entry' bmse000787 1 no Sigma-Aldrich M3671_SIGMA ? MES 'matching entry' bmse000787 1 no NIST 791959329 ? MES 'matching entry' bmse000787 1 no PDB MES 'Chemical Component' MES 'matching entry' bmse000787 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 bmse000787 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000787 _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 MES 'natural abundance' 1 $MES Solute 100 mM 'research organics' '2-(N-MORPHOLINO)-ETHANESULFONIC ACID' bmse000787 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000787 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000787 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000787 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000787 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000787 _Sample.ID 2 _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 MES 'natural abundance' 1 $MES Solute 0.5 mM 'research organics' '2-(N-MORPHOLINO)-ETHANESULFONIC ACID' bmse000787 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000787 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000787 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000787 2 5 DSS ? ? ? Reference 2.5 uM ? ? bmse000787 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000787 _Sample.ID 3 _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 MES 'natural abundance' 1 $MES Solute 2.0 mM 'research organics' '2-(N-MORPHOLINO)-ETHANESULFONIC ACID' bmse000787 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000787 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000787 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000787 3 5 DSS ? ? ? Reference 10 uM ? ? bmse000787 3 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 bmse000787 _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 7.4 pH bmse000787 1 temperature 298 K bmse000787 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000787 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000787 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000787 1 Processing bmse000787 1 'Data analysis' bmse000787 1 'Peak picking' bmse000787 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000787 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000787 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000787 2 'Peak picking' bmse000787 2 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 bmse000787 _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 bmse000787 _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, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000787 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000787 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000787 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000787 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000787 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000787 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000787 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000787 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000787 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000787 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 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000787 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000787 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000787 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000787 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000787 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000787 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000787 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000787 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000787 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000787 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000787 1 4 02.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000787 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000787 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000787 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000787 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000787 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000787 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000787 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000787 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000787 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000787 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000787 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000787 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000787 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000787 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000787 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000787 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000787 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 bmse000787 _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 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000787 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000787 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 bmse000787 _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, 0.5 mM' 1 $sample_1 bmse000787 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000787 1 3 '1D 1H' 1 $sample_1 bmse000787 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000787 1 5 '1D 13C' 1 $sample_1 bmse000787 1 6 '1D DEPT90' 1 $sample_1 bmse000787 1 7 '1D DEPT135' 1 $sample_1 bmse000787 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000787 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000787 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000787 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 bmse000787 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 C1 C 13 54.935 1 C7 bmse000787 1 2 1 1 1 C2 C 13 54.935 1 C8 bmse000787 1 3 1 1 1 C3 C 13 55.237 1 C9 bmse000787 1 4 1 1 1 C4 C 13 68.550 1 C10 bmse000787 1 5 1 1 1 C5 C 13 68.550 1 C11 bmse000787 1 6 1 1 1 C6 C 13 49.726 1 C12 bmse000787 1 7 1 1 1 H17 H 1 3.154 1 H13 bmse000787 1 8 1 1 1 H18 H 1 3.154 1 H14 bmse000787 1 9 1 1 1 H13 H 1 3.777 1 H15 bmse000787 1 10 1 1 1 H14 H 1 3.777 1 H16 bmse000787 1 11 1 1 1 H15 H 1 3.777 1 H17 bmse000787 1 12 1 1 1 H16 H 1 3.777 1 H18 bmse000787 1 13 1 1 1 H19 H 1 2.682 1 H19 bmse000787 1 14 1 1 1 H20 H 1 2.682 1 H20 bmse000787 1 15 1 1 1 H21 H 1 2.682 1 H21 bmse000787 1 16 1 1 1 H22 H 1 2.682 1 H22 bmse000787 1 17 1 1 1 H23 H 1 2.900 1 H23 bmse000787 1 18 1 1 1 H24 H 1 2.900 1 H24 bmse000787 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 bmse000787 _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 3 _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 bmse000787 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 bmse000787 1 2 $software_2 bmse000787 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000787 1 2 bmse000787 1 3 bmse000787 1 4 bmse000787 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 bmse000787 1 2 1 0.5 integration bmse000787 1 3 1 0.5 integration bmse000787 1 4 2 0.5 integration bmse000787 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 3.777 t bmse000787 1 2 1 3.154 m bmse000787 1 3 1 2.900 m bmse000787 1 4 1 2.682 s bmse000787 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.777 1 1 1 1 H13 ? bmse000787 1 1 1 3.777 1 1 1 1 H14 ? bmse000787 1 1 1 3.777 1 1 1 1 H15 ? bmse000787 1 1 1 3.777 1 1 1 1 H16 ? bmse000787 1 2 1 3.154 1 1 1 1 H17 ? bmse000787 1 2 1 3.154 1 1 1 1 H18 ? bmse000787 1 3 1 2.900 1 1 1 1 H23 ? bmse000787 1 3 1 2.900 1 1 1 1 H24 ? bmse000787 1 4 1 2.682 1 1 1 1 H19 broad bmse000787 1 4 1 2.682 1 1 1 1 H20 broad bmse000787 1 4 1 2.682 1 1 1 1 H21 broad bmse000787 1 4 1 2.682 1 1 1 1 H22 broad bmse000787 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000787 1 2 bmse000787 1 3 bmse000787 1 4 bmse000787 1 5 bmse000787 1 6 bmse000787 1 7 bmse000787 1 8 bmse000787 1 9 bmse000787 1 10 bmse000787 1 11 bmse000787 1 12 bmse000787 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 44.962 Height bmse000787 1 2 65.488 Height bmse000787 1 3 44.252 Height bmse000787 1 4 25.312 Height bmse000787 1 5 28.058 Height bmse000787 1 6 18.840 Height bmse000787 1 7 33.265 Height bmse000787 1 8 25.901 Height bmse000787 1 9 16.812 Height bmse000787 1 10 24.628 Height bmse000787 1 11 20.750 Height bmse000787 1 12 47.960 Height bmse000787 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 3.785 bmse000787 1 2 1 3.777 bmse000787 1 3 1 3.768 bmse000787 1 4 1 3.169 bmse000787 1 5 1 3.153 bmse000787 1 6 1 3.146 bmse000787 1 7 1 3.136 bmse000787 1 8 1 2.916 bmse000787 1 9 1 2.906 bmse000787 1 10 1 2.899 bmse000787 1 11 1 2.883 bmse000787 1 12 1 2.681 bmse000787 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 bmse000787 _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 5 _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 bmse000787 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 bmse000787 2 2 $software_2 bmse000787 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000787 2 2 bmse000787 2 3 bmse000787 2 4 bmse000787 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 68.550 bmse000787 2 2 1 55.237 bmse000787 2 3 1 54.935 bmse000787 2 4 1 49.726 bmse000787 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 68.550 1 1 1 1 C4 bmse000787 2 1 1 68.550 1 1 1 1 C5 bmse000787 2 2 1 55.237 1 1 1 1 C3 bmse000787 2 3 1 54.935 1 1 1 1 C1 bmse000787 2 3 1 54.935 1 1 1 1 C2 bmse000787 2 4 1 49.726 1 1 1 1 C6 bmse000787 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000787 2 2 bmse000787 2 3 bmse000787 2 4 bmse000787 2 5 bmse000787 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 23.818 Height bmse000787 2 2 60.081 Height bmse000787 2 3 29.206 Height bmse000787 2 4 104.716 Height bmse000787 2 5 22.659 Height bmse000787 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 68.610 bmse000787 2 2 1 68.568 bmse000787 2 3 1 55.258 bmse000787 2 4 1 54.951 bmse000787 2 5 1 49.738 bmse000787 2 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 bmse000787 _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 7 _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 bmse000787 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 bmse000787 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000787 3 2 bmse000787 3 3 bmse000787 3 4 bmse000787 3 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 65.791 negative bmse000787 3 2 1 52.445 negative bmse000787 3 3 1 52.143 negative bmse000787 3 4 1 46.975 negative bmse000787 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 65.791 1 1 1 1 C4 bmse000787 3 1 1 65.791 1 1 1 1 C5 bmse000787 3 2 1 52.445 1 1 1 1 C3 bmse000787 3 3 1 52.143 1 1 1 1 C1 bmse000787 3 3 1 52.143 1 1 1 1 C2 bmse000787 3 4 1 46.975 1 1 1 1 C6 bmse000787 3 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000787 _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 8 _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 bmse000787 4 2 C 13 'Full C' 18854.049891114 bmse000787 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 bmse000787 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000787 4 2 bmse000787 4 3 bmse000787 4 4 bmse000787 4 5 bmse000787 4 6 bmse000787 4 7 bmse000787 4 8 bmse000787 4 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 3.773 1JCH bmse000787 4 1 2 68.629 1JCH bmse000787 4 2 1 2.888 1JCH bmse000787 4 2 2 55.317 1JCH bmse000787 4 3 1 2.666 1JCH bmse000787 4 3 2 55.024 1JCH bmse000787 4 4 1 3.149 1JCH bmse000787 4 4 2 49.834 1JCH bmse000787 4 5 1 2.887 LR bmse000787 4 5 2 49.818 LR bmse000787 4 6 1 3.761 LR bmse000787 4 6 2 55.023 LR bmse000787 4 7 1 3.149 LR bmse000787 4 7 2 55.319 LR bmse000787 4 8 1 2.674 LR bmse000787 4 8 2 68.630 LR bmse000787 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 3.773 1 1 1 1 H19 bmse000787 4 1 1 3.773 1 1 1 1 H20 bmse000787 4 1 1 3.773 1 1 1 1 H21 bmse000787 4 1 1 3.773 1 1 1 1 H22 bmse000787 4 1 2 68.629 1 1 1 1 C4 bmse000787 4 1 2 68.629 1 1 1 1 C5 bmse000787 4 2 1 2.888 1 1 1 1 H17 bmse000787 4 2 1 2.888 1 1 1 1 H18 bmse000787 4 2 2 55.317 1 1 1 1 C3 bmse000787 4 3 1 2.666 1 1 1 1 H13 bmse000787 4 3 1 2.666 1 1 1 1 H14 bmse000787 4 3 1 2.666 1 1 1 1 H15 bmse000787 4 3 1 2.666 1 1 1 1 H16 bmse000787 4 3 2 55.024 1 1 1 1 C1 bmse000787 4 3 2 55.024 1 1 1 1 C2 bmse000787 4 4 1 3.149 1 1 1 1 H23 bmse000787 4 4 1 3.149 1 1 1 1 H24 bmse000787 4 4 2 49.834 1 1 1 1 C6 bmse000787 4 5 1 2.887 1 1 1 1 H17 bmse000787 4 5 1 2.887 1 1 1 1 H18 bmse000787 4 5 2 49.818 1 1 1 1 C6 bmse000787 4 6 1 3.761 1 1 1 1 H19 bmse000787 4 6 1 3.761 1 1 1 1 H20 bmse000787 4 6 1 3.761 1 1 1 1 H21 bmse000787 4 6 1 3.761 1 1 1 1 H22 bmse000787 4 6 2 55.023 1 1 1 1 C1 bmse000787 4 6 2 55.023 1 1 1 1 C2 bmse000787 4 7 1 3.149 1 1 1 1 H23 bmse000787 4 7 1 3.149 1 1 1 1 H24 bmse000787 4 7 2 55.319 1 1 1 1 C3 bmse000787 4 8 1 2.674 1 1 1 1 H13 bmse000787 4 8 1 2.674 1 1 1 1 H14 bmse000787 4 8 1 2.674 1 1 1 1 H15 bmse000787 4 8 1 2.674 1 1 1 1 H16 bmse000787 4 8 2 68.630 1 1 1 1 C4 bmse000787 4 8 2 68.630 1 1 1 1 C5 bmse000787 4 stop_ save_