data_bmse000161 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000161 _Entry.Title 3_hydroxybutyrate _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000161 _Entry.BMRB_internal_directory_name 3_hydroxybutyrate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000161 2 Mark Anderson M. E. bmse000161 3 John Markley J. L. bmse000161 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 bmse000161 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000161 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 4 bmse000161 '1H chemical shifts' 6 bmse000161 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000161 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000161 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000161 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000161 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000161 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000161 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000161 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000161 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000161 10 . . 2010-10-29 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000161 11 . . 2010-10-29 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000161 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000161 13 . . 2010-12-01 2006-02-23 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000161 14 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000161 15 . . 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000161 16 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000161 17 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from 3-hydroxybutyrate for database consistency' bmse000161 18 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000161 19 . . 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000161 20 . . 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000161 21 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000161 22 . . 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000161 23 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000161 24 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164987 to database loop' bmse000161 25 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000161 26 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000161 27 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000161 28 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000161 29 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000161 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000161 _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. bmse000161 1 2 T. Barrett T. ? bmse000161 1 3 D. Benson D. A. bmse000161 1 4 S. Bryant S. H. bmse000161 1 5 K. Canese K. ? bmse000161 1 6 V. Chetvenin V. ? bmse000161 1 7 D. Church D. M. bmse000161 1 8 M. DiCuccio M. ? bmse000161 1 9 R. Edgar R. ? bmse000161 1 10 S. Federhen S. ? bmse000161 1 11 L. Geer L. Y. bmse000161 1 12 W. Helmberg W. ? bmse000161 1 13 Y. Kapustin Y. ? bmse000161 1 14 D. Kenton D. L. bmse000161 1 15 O. Khovayko O. ? bmse000161 1 16 D. Lipman D. J. bmse000161 1 17 T. Madden T. L. bmse000161 1 18 D. Maglott D. R. bmse000161 1 19 J. Ostell J. ? bmse000161 1 20 K. Pruitt K. D. bmse000161 1 21 G. Schuler G. D. bmse000161 1 22 L. Schriml L. M. bmse000161 1 23 E. Sequeira E. ? bmse000161 1 24 S. Sherry S. T. bmse000161 1 25 K. Sirotkin K. ? bmse000161 1 26 A. Souvorov A. ? bmse000161 1 27 G. Starchenko G. ? bmse000161 1 28 T. Suzek T. O. bmse000161 1 29 R. Tatusov R. ? bmse000161 1 30 T. Tatusova T. A. bmse000161 1 31 L. Bagner L. ? bmse000161 1 32 E. Yaschenko E. ? bmse000161 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000161 _Assembly.ID 1 _Assembly.Name 3-Hydroxybutyrate _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_hydroxybutyrate 1 $3_hydroxybutyrate yes native no no bmse000161 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3_hydroxybutyrate _Entity.Sf_category entity _Entity.Sf_framecode 3_hydroxybutyrate _Entity.Entry_ID bmse000161 _Entity.ID 1 _Entity.Name 3-hydroxybutyrate _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 bmse000161 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 bmse000161 _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 $3_hydroxybutyrate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000161 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 bmse000161 _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_hydroxybutyrate 'chemical synthesis' bmse000161 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 bmse000161 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 3-Hydroxybutyrate _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H8 O3' _Chem_comp.Formula_weight 104.1045200000 _Chem_comp.Formula_mono_iso_wt_nat 104.047344123 _Chem_comp.Formula_mono_iso_wt_13C 108.060763474 _Chem_comp.Formula_mono_iso_wt_15N 104.047344123 _Chem_comp.Formula_mono_iso_wt_13C_15N 108.060763474 _Chem_comp.Image_file_name bmse000161.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000161.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-HYDROXYBUTYRIC ACID' synonym bmse000161 1 'DL-beta-Hydroxybutyric acid' synonym bmse000161 1 'beta-Hydroxy-n-butyric acid' synonym bmse000161 1 'Butanoic acid, 3-hydroxy-' synonym bmse000161 1 'Butyric acid, 3-hydroxy- (8CI)' synonym bmse000161 1 '3 HBA' synonym bmse000161 1 '(1)-3-Hydroxybutyric acid' synonym bmse000161 1 '3-Hydroxybutanoic acid' synonym bmse000161 1 beta-Hydroxybuttersaeure synonym bmse000161 1 3-Hydroxybuttersaeure synonym bmse000161 1 'beta-Hydroxybutyric acid' synonym bmse000161 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/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) INCHI na na bmse000161 1 InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 INCHI ALATIS 3.003 bmse000161 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 '3-hydroxybutanoic acid' IUPAC bmse000161 1 '3-hydroxybutanoic acid' IUPAC_TRADITIONAL bmse000161 1 '3-hydroxybutanoic acid' IUPAC_CAS bmse000161 1 '3-hydroxybutanoic acid' IUPAC_OPENEYE bmse000161 1 '3-hydroxybutanoic acid' IUPAC_SYSTEMATIC bmse000161 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CC(CC(=O)O)O bmse000161 1 canonical CC(CC(=O)O)O bmse000161 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 C3 C 3.4030 0.2500 1 bmse000161 1 C2 C 4.2690 0.7500 2 bmse000161 1 C4 C 5.1350 0.2500 3 bmse000161 1 O6 O 6.0010 0.7500 4 bmse000161 1 O7 O 5.1350 -0.7500 5 bmse000161 1 C1 C 3.4030 -0.7500 6 bmse000161 1 O5 O 2.5369 0.7500 7 bmse000161 1 H13 H 3.4030 0.8700 8 bmse000161 1 H11 H 4.6675 1.2249 9 bmse000161 1 H12 H 3.8705 1.2249 10 bmse000161 1 H15 H 6.5380 0.4400 11 bmse000161 1 H10 H 2.7830 -0.7500 12 bmse000161 1 H8 H 3.4030 -1.3700 13 bmse000161 1 H9 H 4.0230 -0.7500 14 bmse000161 1 H14 H 2.0000 0.4400 15 bmse000161 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C3 C1 BMRB bmse000161 1 C2 C2 BMRB bmse000161 1 C4 C3 BMRB bmse000161 1 O6 O4 BMRB bmse000161 1 O7 O5 BMRB bmse000161 1 C1 C6 BMRB bmse000161 1 O5 O7 BMRB bmse000161 1 H13 H8 BMRB bmse000161 1 H11 H9 BMRB bmse000161 1 H12 H10 BMRB bmse000161 1 H15 H11 BMRB bmse000161 1 H10 H12 BMRB bmse000161 1 H8 H13 BMRB bmse000161 1 H9 H14 BMRB bmse000161 1 H14 H15 BMRB bmse000161 1 C3 C3 ALATIS bmse000161 1 C2 C2 ALATIS bmse000161 1 C4 C4 ALATIS bmse000161 1 O6 O6 ALATIS bmse000161 1 O7 O7 ALATIS bmse000161 1 C1 C1 ALATIS bmse000161 1 O5 O5 ALATIS bmse000161 1 H13 H13 ALATIS bmse000161 1 H11 H11 ALATIS bmse000161 1 H12 H12 ALATIS bmse000161 1 H15 H15 ALATIS bmse000161 1 H10 H10 ALATIS bmse000161 1 H8 H8 ALATIS bmse000161 1 H9 H9 ALATIS bmse000161 1 H14 H14 ALATIS bmse000161 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 C3 C2 bmse000161 1 2 covalent SING C3 C1 bmse000161 1 3 covalent SING C3 O5 bmse000161 1 4 covalent SING C3 H13 bmse000161 1 5 covalent SING C2 C4 bmse000161 1 6 covalent SING C2 H11 bmse000161 1 7 covalent SING C2 H12 bmse000161 1 8 covalent SING C4 O6 bmse000161 1 9 covalent DOUB C4 O7 bmse000161 1 10 covalent SING O6 H15 bmse000161 1 11 covalent SING C1 H10 bmse000161 1 12 covalent SING C1 H8 bmse000161 1 13 covalent SING C1 H9 bmse000161 1 14 covalent SING O5 H14 bmse000161 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 85164987 sid 3-Hydroxybutyrate 'matching entry' bmse000161 1 no PubChem 152509 sid 3-Hydroxybutyrate 'matching entry' bmse000161 1 no PubChem 441 cid 3-Hydroxybutyrate 'matching entry' bmse000161 1 no 'CAS Registry' 300-85-6 'registry number' 3-Hydroxybutyrate 'matching entry' bmse000161 1 no 'CAS Registry' 625-71-8 'registry number' 3-Hydroxybutyrate 'matching entry' bmse000161 1 no EINECS 210-908-0 ? 3-Hydroxybutyrate 'matching entry' bmse000161 1 no EINECS 206-099-9 ? 3-Hydroxybutyrate 'matching entry' bmse000161 1 no NSC 3806 ? 3-Hydroxybutyrate 'matching entry' bmse000161 1 no PDB 3HL 'Chemical Component' 3-Hydroxybutyrate 'matching entry' bmse000161 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 bmse000161 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000161 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _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-Hydroxybutyrate 1 $3_hydroxybutyrate Solute 100 mM sigma/aldrich 3-Hydroxybutyrate bmse000161 1 2 D2O 1 ? Solvent 100 % ? ? bmse000161 1 3 'sodium phosphate' 1 ? Buffer 50 mM ? ? bmse000161 1 4 'sodium azide' 1 ? Cytocide 500 uM ? ? bmse000161 1 5 DSS 1 ? Reference 500 uM ? ? bmse000161 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000161 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _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-Hydroxybutyrate 1 $3_hydroxybutyrate Solute 0.5 mM sigma/aldrich 3-Hydroxybutyrate bmse000161 2 2 D2O 1 ? Solvent 100 % ? ? bmse000161 2 3 'sodium phosphate' 1 ? Buffer 50 mM ? ? bmse000161 2 4 'sodium azide' 1 ? Cytocide 500 uM ? ? bmse000161 2 5 DSS 1 ? Reference 2.5 uM ? ? bmse000161 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000161 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _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-Hydroxybutyrate 1 $3_hydroxybutyrate Solute 2.0 mM sigma/aldrich 3-Hydroxybutyrate bmse000161 3 2 D2O 1 ? Solvent 100 % ? ? bmse000161 3 3 'sodium phosphate' 1 ? Buffer 50 mM ? ? bmse000161 3 4 'sodium azide' 1 ? Cytocide 500 uM ? ? bmse000161 3 5 DSS 1 ? Reference 10 uM ? ? bmse000161 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 bmse000161 _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 bmse000161 1 temperature 298 K bmse000161 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000161 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000161 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000161 1 Processing bmse000161 1 'Data analysis' bmse000161 1 'Peak picking' bmse000161 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000161 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000161 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000161 2 'Peak picking' bmse000161 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 bmse000161 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000161 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000161 _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 bmse000161 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000161 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000161 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000161 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000161 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000161 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000161 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000161 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000161 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000161 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000161 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.5 text/directory nmr/set01/ 'NMR experiment directory' bmse000161 1 1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000161 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000161 1 1 02.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000161 1 2 1H_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000161 1 2 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000161 1 2 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000161 1 2 02.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000161 1 2 03.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000161 1 3 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000161 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000161 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000161 1 4 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000161 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000161 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000161 1 5 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000161 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000161 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000161 1 6 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000161 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000161 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000161 1 7 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000161 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000161 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000161 1 8 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000161 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000161 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000161 1 9 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000161 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000161 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000161 1 10 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000161 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000161 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000161 1 11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000161 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 bmse000161 _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 bmse000161 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000161 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 bmse000161 _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 bmse000161 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000161 1 3 '1D 1H' 1 $sample_1 bmse000161 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000161 1 5 '1D 13C' 1 $sample_1 bmse000161 1 6 '1D DEPT90' 1 $sample_1 bmse000161 1 7 '1D DEPT135' 1 $sample_1 bmse000161 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000161 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000161 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000161 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 bmse000161 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 C3 C 13 68.433 1 C1 bmse000161 1 2 1 1 1 C2 C 13 49.253 1 C2 bmse000161 1 3 1 1 1 C4 C 13 183.228 1 C3 bmse000161 1 4 1 1 1 C1 C 13 24.442 1 C6 bmse000161 1 5 1 1 1 H13 H 1 4.139 1 H8 bmse000161 1 6 1 1 1 H11 H 1 2.343 1 H9 bmse000161 1 7 1 1 1 H12 H 1 2.343 1 H10 bmse000161 1 8 1 1 1 H10 H 1 1.187 1 H12 bmse000161 1 9 1 1 1 H8 H 1 1.187 1 H13 bmse000161 1 10 1 1 1 H9 H 1 1.187 1 H14 bmse000161 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000161 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 0.5 mM' _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 bmse000161 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 bmse000161 1 2 $software_2 bmse000161 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000161 1 2 bmse000161 1 3 bmse000161 1 4 bmse000161 1 5 bmse000161 1 6 bmse000161 1 7 bmse000161 1 8 bmse000161 1 9 bmse000161 1 10 bmse000161 1 11 bmse000161 1 12 bmse000161 1 13 bmse000161 1 14 bmse000161 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 0.06 Height bmse000161 1 2 0.12 Height bmse000161 1 3 0.12 Height bmse000161 1 4 0.06 Height bmse000161 1 5 0.11 Height bmse000161 1 6 0.11 Height bmse000161 1 7 0.17 Height bmse000161 1 8 0.16 Height bmse000161 1 9 0.18 Height bmse000161 1 10 0.17 Height bmse000161 1 11 0.11 Height bmse000161 1 12 0.11 Height bmse000161 1 13 0.75 Height bmse000161 1 14 0.75 Height bmse000161 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 4.1623 bmse000161 1 2 1 4.1493 bmse000161 1 3 1 4.1360 bmse000161 1 4 1 4.1229 bmse000161 1 5 1 2.4304 bmse000161 1 6 1 2.4160 bmse000161 1 7 1 2.4019 bmse000161 1 8 1 2.3874 bmse000161 1 9 1 2.3053 bmse000161 1 10 1 2.2922 bmse000161 1 11 1 2.2767 bmse000161 1 12 1 2.2637 bmse000161 1 13 1 1.1940 bmse000161 1 14 1 1.1815 bmse000161 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000161 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _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 bmse000161 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 bmse000161 2 2 $software_2 bmse000161 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000161 2 2 bmse000161 2 3 bmse000161 2 4 bmse000161 2 5 bmse000161 2 6 bmse000161 2 7 bmse000161 2 8 bmse000161 2 9 bmse000161 2 10 bmse000161 2 11 bmse000161 2 12 bmse000161 2 13 bmse000161 2 14 bmse000161 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 0.11 Height bmse000161 2 2 0.21 Height bmse000161 2 3 0.21 Height bmse000161 2 4 0.11 Height bmse000161 2 5 0.17 Height bmse000161 2 6 0.17 Height bmse000161 2 7 0.28 Height bmse000161 2 8 0.27 Height bmse000161 2 9 0.27 Height bmse000161 2 10 0.27 Height bmse000161 2 11 0.17 Height bmse000161 2 12 0.17 Height bmse000161 2 13 1.20 Height bmse000161 2 14 1.19 Height bmse000161 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 4.1629 bmse000161 2 2 1 4.1498 bmse000161 2 3 1 4.1366 bmse000161 2 4 1 4.1236 bmse000161 2 5 1 2.4310 bmse000161 2 6 1 2.4165 bmse000161 2 7 1 2.4024 bmse000161 2 8 1 2.3880 bmse000161 2 9 1 2.3057 bmse000161 2 10 1 2.2927 bmse000161 2 11 1 2.2772 bmse000161 2 12 1 2.2641 bmse000161 2 13 1 1.1945 bmse000161 2 14 1 1.1819 bmse000161 2 stop_ save_ 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 bmse000161 _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 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 bmse000161 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 bmse000161 3 2 $software_2 bmse000161 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000161 3 2 bmse000161 3 3 bmse000161 3 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 bmse000161 3 2 2 0.5 integration bmse000161 3 3 3 0.5 integration bmse000161 3 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 4.139 sxt bmse000161 3 2 1 2.343 m bmse000161 3 3 1 1.187 d bmse000161 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 4.139 1 1 1 1 H13 bmse000161 3 2 1 2.343 1 1 1 1 H12 bmse000161 3 2 1 2.343 1 1 1 1 H11 bmse000161 3 3 1 1.187 1 1 1 1 H10 bmse000161 3 3 1 1.187 1 1 1 1 H8 bmse000161 3 3 1 1.187 1 1 1 1 H9 bmse000161 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000161 3 2 bmse000161 3 3 bmse000161 3 4 bmse000161 3 5 bmse000161 3 6 bmse000161 3 7 bmse000161 3 8 bmse000161 3 9 bmse000161 3 10 bmse000161 3 11 bmse000161 3 12 bmse000161 3 13 bmse000161 3 14 bmse000161 3 15 bmse000161 3 16 bmse000161 3 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 2036276 Height bmse000161 3 2 9070777 Height bmse000161 3 3 17160862 Height bmse000161 3 4 18016710 Height bmse000161 3 5 9902098 Height bmse000161 3 6 2157682 Height bmse000161 3 7 19573014 Height bmse000161 3 8 18309398 Height bmse000161 3 9 31836030 Height bmse000161 3 10 31136062 Height bmse000161 3 11 34241880 Height bmse000161 3 12 33893640 Height bmse000161 3 13 21510654 Height bmse000161 3 14 19700636 Height bmse000161 3 15 158921552 Height bmse000161 3 16 163713328 Height bmse000161 3 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 4.171 bmse000161 3 2 1 4.158 bmse000161 3 3 1 4.146 bmse000161 3 4 1 4.132 bmse000161 3 5 1 4.119 bmse000161 3 6 1 4.106 bmse000161 3 7 1 2.423 bmse000161 3 8 1 2.407 bmse000161 3 9 1 2.394 bmse000161 3 10 1 2.379 bmse000161 3 11 1 2.307 bmse000161 3 12 1 2.294 bmse000161 3 13 1 2.279 bmse000161 3 14 1 2.266 bmse000161 3 15 1 1.193 bmse000161 3 16 1 1.179 bmse000161 3 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 bmse000161 _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 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 bmse000161 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 bmse000161 4 2 $software_2 bmse000161 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000161 4 2 bmse000161 4 3 bmse000161 4 4 bmse000161 4 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 1 183.228 bmse000161 4 2 1 68.433 bmse000161 4 3 1 49.253 bmse000161 4 4 1 24.442 bmse000161 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 1 183.228 1 1 1 1 C4 bmse000161 4 2 1 68.433 1 1 1 1 C3 bmse000161 4 3 1 49.253 1 1 1 1 C2 bmse000161 4 4 1 24.442 1 1 1 1 C1 bmse000161 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000161 4 2 bmse000161 4 3 bmse000161 4 4 bmse000161 4 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 69327248 Height bmse000161 4 2 127663544 Height bmse000161 4 3 133185600 Height bmse000161 4 4 157441136 Height bmse000161 4 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 1 183.253 bmse000161 4 2 1 68.451 bmse000161 4 3 1 49.271 bmse000161 4 4 1 24.456 bmse000161 4 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 bmse000161 _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 '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 bmse000161 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 bmse000161 5 2 $software_2 bmse000161 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000161 5 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 68.435 bmse000161 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 68.435 1 1 1 1 C3 bmse000161 5 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 bmse000161 _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 '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 bmse000161 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 bmse000161 6 2 $software_2 bmse000161 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000161 6 2 bmse000161 6 3 bmse000161 6 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 68.434 positive bmse000161 6 2 1 49.254 negative bmse000161 6 3 1 24.444 positive bmse000161 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 68.434 1 1 1 1 C3 bmse000161 6 2 1 49.254 1 1 1 1 C2 bmse000161 6 3 1 24.444 1 1 1 1 C1 bmse000161 6 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 bmse000161 _Spectral_peak_list.ID 7 _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 bmse000161 7 2 C 13 'Full C' 18854.049891114 bmse000161 7 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 bmse000161 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000161 7 2 bmse000161 7 3 bmse000161 7 4 bmse000161 7 5 bmse000161 7 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 4.145 1JCH bmse000161 7 1 2 68.452 1JCH bmse000161 7 2 1 2.399 1JCH bmse000161 7 2 2 49.276 1JCH bmse000161 7 3 1 2.301 1JCH bmse000161 7 3 2 49.276 1JCH bmse000161 7 4 1 1.192 1JCH bmse000161 7 4 2 24.478 1JCH bmse000161 7 5 1 1.182 LR bmse000161 7 5 2 68.562 LR bmse000161 7 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 4.145 1 1 1 1 H13 bmse000161 7 1 2 68.452 1 1 1 1 C3 bmse000161 7 2 1 2.399 1 1 1 1 H12 bmse000161 7 2 1 2.399 1 1 1 1 H11 bmse000161 7 2 2 49.276 1 1 1 1 C2 bmse000161 7 3 1 2.301 1 1 1 1 H12 bmse000161 7 3 1 2.301 1 1 1 1 H11 bmse000161 7 3 2 49.276 1 1 1 1 C2 bmse000161 7 4 1 1.192 1 1 1 1 H10 bmse000161 7 4 1 1.192 1 1 1 1 H8 bmse000161 7 4 1 1.192 1 1 1 1 H9 bmse000161 7 4 2 24.478 1 1 1 1 C1 bmse000161 7 5 1 1.182 1 1 1 1 H10 bmse000161 7 5 1 1.182 1 1 1 1 H8 bmse000161 7 5 1 1.182 1 1 1 1 H9 bmse000161 7 5 2 68.562 1 1 1 1 C3 bmse000161 7 stop_ save_