data_bmse000046 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000046 _Entry.Title malic_acid _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/BMSE000046 _Entry.BMRB_internal_directory_name malic_acid 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. ? bmse000046 2 Mark Anderson M. E. bmse000046 3 John Markley J. L. bmse000046 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 bmse000046 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000046 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000046 '1H chemical shifts' 5 bmse000046 stop_ loop_ _Release.Release_number _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' bmse000046 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000046 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000046 4 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000046 5 2007-10-25 2006-02-23 update Author 'Assignments provided by Francisca Jofre' bmse000046 6 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000046 7 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000046 8 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000046 9 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000046 10 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000046 11 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000046 12 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000046 13 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000046 14 2010-12-21 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000046 15 2010-12-21 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000046 16 2011-02-10 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000046 17 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000046 18 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000046 19 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000046 20 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from malic_acid for database consistency' bmse000046 21 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000046 22 2012-07-16 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000046 23 2012-07-16 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000046 24 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000046 25 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000046 26 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000046 27 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164894 to database loop' bmse000046 28 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000046 29 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000046 30 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000046 31 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000046 32 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000046 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000046 _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. bmse000046 1 2 T. Barrett T. ? bmse000046 1 3 D. Benson D. A. bmse000046 1 4 S. Bryant S. H. bmse000046 1 5 K. Canese K. ? bmse000046 1 6 V. Chetvenin V. ? bmse000046 1 7 D. Church D. M. bmse000046 1 8 M. DiCuccio M. ? bmse000046 1 9 R. Edgar R. ? bmse000046 1 10 S. Federhen S. ? bmse000046 1 11 L. Geer L. Y. bmse000046 1 12 W. Helmberg W. ? bmse000046 1 13 Y. Kapustin Y. ? bmse000046 1 14 D. Kenton D. L. bmse000046 1 15 O. Khovayko O. ? bmse000046 1 16 D. Lipman D. J. bmse000046 1 17 T. Madden T. L. bmse000046 1 18 D. Maglott D. R. bmse000046 1 19 J. Ostell J. ? bmse000046 1 20 K. Pruitt K. D. bmse000046 1 21 G. Schuler G. D. bmse000046 1 22 L. Schriml L. M. bmse000046 1 23 E. Sequeira E. ? bmse000046 1 24 S. Sherry S. T. bmse000046 1 25 K. Sirotkin K. ? bmse000046 1 26 A. Souvorov A. ? bmse000046 1 27 G. Starchenko G. ? bmse000046 1 28 T. Suzek T. O. bmse000046 1 29 R. Tatusov R. ? bmse000046 1 30 T. Tatusova T. A. bmse000046 1 31 L. Bagner L. ? bmse000046 1 32 E. Yaschenko E. ? bmse000046 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000046 _Assembly.ID 1 _Assembly.Name 'Malic acid' _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 malic_acid 1 $malic_acid yes native no no bmse000046 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_malic_acid _Entity.Sf_category entity _Entity.Sf_framecode malic_acid _Entity.Entry_ID bmse000046 _Entity.ID 1 _Entity.Name malic_acid _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 bmse000046 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 bmse000046 _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 $malic_acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000046 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 bmse000046 _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 $malic_acid 'chemical synthesis' bmse000046 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 bmse000046 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Malic acid' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H6 O5' _Chem_comp.Formula_weight 134.0874400000 _Chem_comp.Formula_mono_iso_wt_nat 134.021523303 _Chem_comp.Formula_mono_iso_wt_13C 138.034942654 _Chem_comp.Formula_mono_iso_wt_15N 134.021523303 _Chem_comp.Formula_mono_iso_wt_13C_15N 138.034942654 _Chem_comp.Image_file_name bmse000046.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000046.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 'Kyselina hydroxybutandiova [Czech]' synonym bmse000046 1 'Kyselina jablecna' synonym bmse000046 1 Musashi-no-Ringosan synonym bmse000046 1 'Hydroxysuccinic acid' synonym bmse000046 1 'DL-Malic acid' synonym bmse000046 1 '(+-)-1-Hydroxy-1,2-ethanedicarboxylic acid' synonym bmse000046 1 'Kyselina jablecna [Czech]' synonym bmse000046 1 '2-Hydroxybutanedioic acid' synonym bmse000046 1 'Pomalus acid' synonym bmse000046 1 '2-Hydroxyethane-1,2-dicarboxylic acid' synonym bmse000046 1 Malate synonym bmse000046 1 'Malic acid, dl-' synonym bmse000046 1 'alpha-Hydroxysuccinic acid' synonym bmse000046 1 'Deoxytetraric acid' synonym bmse000046 1 'MALIC ACID' synonym bmse000046 1 'Succinic acid, hydroxy-' synonym bmse000046 1 Hydroxybutandisaeure synonym bmse000046 1 'Malic acid' synonym bmse000046 1 Monohydroxybernsteinsaeure synonym bmse000046 1 'Hydroxybutanedioic acid' synonym bmse000046 1 'Butanedioic acid, hydroxy-' synonym bmse000046 1 'R,S(+-)-Malic acid' synonym bmse000046 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/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) INCHI na na bmse000046 1 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHI ALATIS 3.003 bmse000046 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-hydroxybutanedioic acid' IUPAC bmse000046 1 '2-hydroxysuccinic acid' IUPAC_TRADITIONAL bmse000046 1 '2-hydroxybutanedioic acid' IUPAC_CAS bmse000046 1 '2-hydroxybutanedioic acid' IUPAC_OPENEYE bmse000046 1 '2-hydroxybutanedioic acid' IUPAC_SYSTEMATIC bmse000046 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(C(C(=O)O)O)C(=O)O bmse000046 1 canonical C(C(C(=O)O)O)C(=O)O bmse000046 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 C1 C 4.2690 0.4050 1 bmse000046 1 C4 C 6.0010 0.4050 2 bmse000046 1 C3 C 3.4030 -0.0950 3 bmse000046 1 C2 C 5.1350 -0.0950 4 bmse000046 1 O8 O 6.0010 1.4050 5 bmse000046 1 O6 O 3.4030 -1.0950 6 bmse000046 1 O9 O 6.8671 -0.0950 7 bmse000046 1 O7 O 2.5369 0.4050 8 bmse000046 1 O5 O 5.1350 -1.0950 9 bmse000046 1 H10 H 4.6675 0.8799 10 bmse000046 1 H11 H 3.8705 0.8799 11 bmse000046 1 H12 H 5.6719 -0.4050 12 bmse000046 1 H15 H 7.4040 0.2150 13 bmse000046 1 H14 H 2.0000 0.0950 14 bmse000046 1 H13 H 4.5981 -1.4050 15 bmse000046 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000046 1 C4 C2 BMRB bmse000046 1 C3 C3 BMRB bmse000046 1 C2 C4 BMRB bmse000046 1 O8 O5 BMRB bmse000046 1 O6 O6 BMRB bmse000046 1 O9 O7 BMRB bmse000046 1 O7 O8 BMRB bmse000046 1 O5 O9 BMRB bmse000046 1 H10 H10 BMRB bmse000046 1 H11 H11 BMRB bmse000046 1 H12 H12 BMRB bmse000046 1 H15 H13 BMRB bmse000046 1 H14 H14 BMRB bmse000046 1 H13 H15 BMRB bmse000046 1 C1 C1 ALATIS bmse000046 1 C4 C4 ALATIS bmse000046 1 C3 C3 ALATIS bmse000046 1 C2 C2 ALATIS bmse000046 1 O8 O8 ALATIS bmse000046 1 O6 O6 ALATIS bmse000046 1 O9 O9 ALATIS bmse000046 1 O7 O7 ALATIS bmse000046 1 O5 O5 ALATIS bmse000046 1 H10 H10 ALATIS bmse000046 1 H11 H11 ALATIS bmse000046 1 H12 H12 ALATIS bmse000046 1 H15 H15 ALATIS bmse000046 1 H14 H14 ALATIS bmse000046 1 H13 H13 ALATIS bmse000046 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 C1 C3 bmse000046 1 2 covalent SING C1 C2 bmse000046 1 3 covalent SING C1 H10 bmse000046 1 4 covalent SING C1 H11 bmse000046 1 5 covalent SING C4 C2 bmse000046 1 6 covalent DOUB C4 O8 bmse000046 1 7 covalent SING C4 O9 bmse000046 1 8 covalent DOUB C3 O6 bmse000046 1 9 covalent SING C3 O7 bmse000046 1 10 covalent SING C2 O5 bmse000046 1 11 covalent SING C2 H12 bmse000046 1 12 covalent SING O9 H15 bmse000046 1 13 covalent SING O7 H14 bmse000046 1 14 covalent SING O5 H13 bmse000046 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 85164894 sid 'Malic acid' 'matching entry' bmse000046 1 no PubChem 165921 sid 'Malic acid' 'matching entry' bmse000046 1 no PubChem 525 cid 'Malic acid' 'matching entry' bmse000046 1 no PubChem 222656 cid 'Malic acid' 'matching entry' bmse000046 1 no PubChem 92824 cid 'Malic acid' 'matching entry' bmse000046 1 no PubChem 3977 sid 'Malic acid' 'matching entry' bmse000046 1 no KEGG C00711 'compound ID' 'Malic acid' 'matching entry' bmse000046 1 no 'CAS Registry' 41308-42-3 'registry number' 'Malic acid' 'matching entry' bmse000046 1 no 'CAS Registry' 617-48-1 'registry number' 'Malic acid' 'matching entry' bmse000046 1 no 'CAS Registry' 676-46-0 'registry number' 'Malic acid' 'matching entry' bmse000046 1 no 'CAS Registry' 6915-15-7 'registry number' 'Malic acid' 'matching entry' bmse000046 1 no CHEBI 6650 ? 'Malic acid' 'matching entry' bmse000046 1 no EINECS 230-022-8 ? 'Malic acid' 'matching entry' bmse000046 1 no CCRIS 6567 ? 'Malic acid' 'matching entry' bmse000046 1 no NSC 25941 ? 'Malic acid' 'matching entry' bmse000046 1 no 'FEMA No.' 2655 ? 'Malic acid' 'matching entry' bmse000046 1 no EINECS 210-514-9 ? 'Malic acid' 'matching entry' bmse000046 1 no CCRIS 2950 ? 'Malic acid' 'matching entry' bmse000046 1 no 'FEMA Number' 2655 ? 'Malic acid' 'matching entry' bmse000046 1 no HSDB 1202 ? 'Malic acid' 'matching entry' bmse000046 1 no PDB MLT 'Chemical Component' 'Malic acid' 'matching entry' bmse000046 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 bmse000046 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000046 _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 'DL-Malic Acid' 'natural abundance' 1 $malic_acid Solute 100 mM sigma/aldrich 'DL-Malic Acid' bmse000046 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000046 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000046 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000046 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000046 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000046 _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 'DL-Malic Acid' 'natural abundance' 1 $malic_acid Solute 0.5 mM sigma/aldrich 'DL-Malic Acid' bmse000046 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000046 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000046 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000046 2 5 DSS ? ? ? Reference 2.5 uM ? ? bmse000046 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000046 _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 'DL-Malic Acid' 'natural abundance' 1 $malic_acid Solute 2.0 mM sigma/aldrich 'DL-Malic Acid' bmse000046 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000046 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000046 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000046 3 5 DSS ? ? ? Reference 10 uM ? ? bmse000046 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 bmse000046 _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 bmse000046 1 temperature 298 K bmse000046 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000046 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000046 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000046 1 Processing bmse000046 1 'Data analysis' bmse000046 1 'Peak picking' bmse000046 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000046 _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 bmse000046 _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 bmse000046 _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 bmse000046 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000046 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000046 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000046 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000046 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000046 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000046 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000046 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000046 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000046 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000046 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' bmse000046 1 1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000046 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000046 1 2 1H_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000046 1 2 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000046 1 2 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000046 1 3 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000046 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000046 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000046 1 4 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000046 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000046 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000046 1 5 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000046 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000046 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000046 1 5 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000046 1 6 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000046 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000046 1 7 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000046 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000046 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000046 1 8 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000046 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000046 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000046 1 9 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000046 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000046 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000046 1 10 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000046 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000046 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000046 1 11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000046 1 11 00.jpg image/jpeg nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000046 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 bmse000046 _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 bmse000046 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000046 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 bmse000046 _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 bmse000046 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000046 1 3 '1D 1H' 1 $sample_1 bmse000046 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000046 1 5 '1D 13C' 1 $sample_1 bmse000046 1 6 '1D DEPT90' 1 $sample_1 bmse000046 1 7 '1D DEPT135' 1 $sample_1 bmse000046 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000046 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000046 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000046 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 bmse000046 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 45.358 1 C1 bmse000046 1 2 1 1 1 C4 C 13 183.803 4 C2 bmse000046 1 3 1 1 1 C4 C 13 182.576 4 C2 bmse000046 1 4 1 1 1 C3 C 13 183.803 4 C3 bmse000046 1 5 1 1 1 C3 C 13 182.576 4 C3 bmse000046 1 6 1 1 1 C2 C 13 73.086 1 C4 bmse000046 1 7 1 1 1 H10 H 1 2.641 2 H10 bmse000046 1 8 1 1 1 H10 H 1 2.334 2 H10 bmse000046 1 9 1 1 1 H11 H 1 2.641 2 H11 bmse000046 1 10 1 1 1 H11 H 1 2.335 2 H11 bmse000046 1 11 1 1 1 H12 H 1 4.272 1 H12 bmse000046 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse000046 1 1 4 bmse000046 1 2 3 bmse000046 1 2 5 bmse000046 1 3 7 bmse000046 1 3 9 bmse000046 1 4 8 bmse000046 1 5 10 bmse000046 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 bmse000046 _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 bmse000046 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 bmse000046 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000046 1 2 bmse000046 1 3 bmse000046 1 4 bmse000046 1 5 bmse000046 1 6 bmse000046 1 7 bmse000046 1 8 bmse000046 1 9 bmse000046 1 10 bmse000046 1 11 bmse000046 1 12 bmse000046 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 0.89 Height bmse000046 1 2 1.01 Height bmse000046 1 3 1.02 Height bmse000046 1 4 1.03 Height bmse000046 1 5 1.49 Height bmse000046 1 6 1.52 Height bmse000046 1 7 1.82 Height bmse000046 1 8 1.81 Height bmse000046 1 9 1.72 Height bmse000046 1 10 1.68 Height bmse000046 1 11 1.42 Height bmse000046 1 12 1.39 Height bmse000046 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 4.3048 bmse000046 1 2 1 4.2989 bmse000046 1 3 1 4.2840 bmse000046 1 4 1 4.2782 bmse000046 1 5 1 2.6754 bmse000046 1 6 1 2.6696 bmse000046 1 7 1 2.6447 bmse000046 1 8 1 2.6388 bmse000046 1 9 1 2.3680 bmse000046 1 10 1 2.3472 bmse000046 1 11 1 2.3373 bmse000046 1 12 1 2.3165 bmse000046 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 bmse000046 _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 bmse000046 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 bmse000046 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000046 2 2 bmse000046 2 3 bmse000046 2 4 bmse000046 2 5 bmse000046 2 6 bmse000046 2 7 bmse000046 2 8 bmse000046 2 9 bmse000046 2 10 bmse000046 2 11 bmse000046 2 12 bmse000046 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 0.55 Height bmse000046 2 2 0.59 Height bmse000046 2 3 0.60 Height bmse000046 2 4 0.57 Height bmse000046 2 5 0.58 Height bmse000046 2 6 0.59 Height bmse000046 2 7 0.71 Height bmse000046 2 8 0.70 Height bmse000046 2 9 0.68 Height bmse000046 2 10 0.66 Height bmse000046 2 11 0.57 Height bmse000046 2 12 0.55 Height bmse000046 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 4.3047 bmse000046 2 2 1 4.2989 bmse000046 2 3 1 4.2839 bmse000046 2 4 1 4.2781 bmse000046 2 5 1 2.6750 bmse000046 2 6 1 2.6691 bmse000046 2 7 1 2.6442 bmse000046 2 8 1 2.6384 bmse000046 2 9 1 2.3677 bmse000046 2 10 1 2.3469 bmse000046 2 11 1 2.3370 bmse000046 2 12 1 2.3162 bmse000046 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 bmse000046 _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 bmse000046 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 bmse000046 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000046 3 2 bmse000046 3 3 bmse000046 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 0.5 ? integration bmse000046 3 2 1 0.5 integration bmse000046 3 3 1 0.5 integration bmse000046 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 4.272 dd bmse000046 3 2 1 2.641 dd bmse000046 3 3 1 2.334 dd bmse000046 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 4.272 1 1 1 1 H12 bmse000046 3 2 1 2.641 1 1 1 1 H10 bmse000046 3 2 1 2.641 1 1 1 1 H11 bmse000046 3 3 1 2.334 1 1 1 1 H10 bmse000046 3 3 1 2.334 1 1 1 1 H11 bmse000046 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000046 3 2 bmse000046 3 3 bmse000046 3 4 bmse000046 3 5 bmse000046 3 6 bmse000046 3 7 bmse000046 3 8 bmse000046 3 9 bmse000046 3 10 bmse000046 3 11 bmse000046 3 12 bmse000046 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 20552996 Height bmse000046 3 2 22564772 Height bmse000046 3 3 22440890 Height bmse000046 3 4 22461258 Height bmse000046 3 5 36598148 Height bmse000046 3 6 38217744 Height bmse000046 3 7 43851264 Height bmse000046 3 8 45621148 Height bmse000046 3 9 40420892 Height bmse000046 3 10 40080376 Height bmse000046 3 11 34144340 Height bmse000046 3 12 31544882 Height bmse000046 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 4.283 bmse000046 3 2 1 4.278 bmse000046 3 3 1 4.263 bmse000046 3 4 1 4.257 bmse000046 3 5 1 2.659 bmse000046 3 6 1 2.653 bmse000046 3 7 1 2.627 bmse000046 3 8 1 2.622 bmse000046 3 9 1 2.359 bmse000046 3 10 1 2.338 bmse000046 3 11 1 2.328 bmse000046 3 12 1 2.307 bmse000046 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 bmse000046 _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 bmse000046 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 bmse000046 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000046 4 2 bmse000046 4 3 bmse000046 4 4 bmse000046 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 1 183.803 bmse000046 4 2 1 182.576 bmse000046 4 3 1 73.086 bmse000046 4 4 1 45.358 bmse000046 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 1 183.803 1 1 1 1 C4 bmse000046 4 1 1 183.803 1 1 1 1 C3 bmse000046 4 2 1 182.576 1 1 1 1 C4 bmse000046 4 2 1 182.576 1 1 1 1 C3 bmse000046 4 3 1 73.086 1 1 1 1 C2 bmse000046 4 4 1 45.358 1 1 1 1 C1 bmse000046 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000046 4 2 bmse000046 4 3 bmse000046 4 4 bmse000046 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 100547032 Height bmse000046 4 2 106768824 Height bmse000046 4 3 237833280 Height bmse000046 4 4 238418480 Height bmse000046 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 1 183.828 bmse000046 4 2 1 182.597 bmse000046 4 3 1 73.106 bmse000046 4 4 1 45.378 bmse000046 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 bmse000046 _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 bmse000046 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 bmse000046 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000046 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 73.086 bmse000046 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 73.086 1 1 1 1 C2 bmse000046 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 bmse000046 _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 bmse000046 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 bmse000046 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000046 6 2 bmse000046 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 73.086 positive bmse000046 6 2 1 45.356 negative bmse000046 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 73.086 1 1 1 1 C2 bmse000046 6 2 1 45.356 1 1 1 1 C1 bmse000046 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 bmse000046 _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 bmse000046 7 2 C 13 'Full C' 18854.049891114 bmse000046 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 bmse000046 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000046 7 2 bmse000046 7 3 bmse000046 7 4 bmse000046 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 4.290 1JCH bmse000046 7 1 2 73.164 1JCH bmse000046 7 2 1 2.669 1JCH bmse000046 7 2 2 45.347 1JCH bmse000046 7 3 1 2.363 1JCH bmse000046 7 3 2 45.347 1JCH bmse000046 7 4 1 4.287 LR bmse000046 7 4 2 45.320 LR bmse000046 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 4.290 1 1 1 1 H12 bmse000046 7 1 2 73.164 1 1 1 1 C2 bmse000046 7 2 1 2.669 1 1 1 1 H10 bmse000046 7 2 1 2.669 1 1 1 1 H11 bmse000046 7 2 2 45.347 1 1 1 1 C1 bmse000046 7 3 1 2.363 1 1 1 1 H10 bmse000046 7 3 1 2.363 1 1 1 1 H11 bmse000046 7 3 2 45.347 1 1 1 1 C1 bmse000046 7 4 1 4.287 1 1 1 1 H12 bmse000046 7 4 2 45.320 1 1 1 1 C1 bmse000046 7 stop_ save_