data_bmse000251 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000251 _Entry.Title Oxalosuccinate _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name Oxalosuccinate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000251 2 Ian Lewis ? ? bmse000251 3 Mark Anderson E. ? bmse000251 4 John Markley L. ? bmse000251 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 bmse000251 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-13 2006-04-13 original BMRB "Original spectra from MMC" bmse000251 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000251 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000251 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000251 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000251 6 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000251 7 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000251 8 2010-07-22 2010-07-22 update BMRB "Removed bad 13C data and spectra" bmse000251 9 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000251 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000251 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000251 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000251 13 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000251 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000251 15 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000251 16 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000251 17 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000251 18 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165058 to database loop" bmse000251 19 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000251 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000251 _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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000251 1 2 T. Barrett T. ? ? bmse000251 1 3 D. Benson D. A. ? bmse000251 1 4 S. Bryant S. H. ? bmse000251 1 5 K. Canese K. ? ? bmse000251 1 6 V. Chetvenin V. ? ? bmse000251 1 7 D. Church D. M. ? bmse000251 1 8 M. DiCuccio M. ? ? bmse000251 1 9 R. Edgar R. ? ? bmse000251 1 10 S. Federhen S. ? ? bmse000251 1 11 L. Geer L. Y. ? bmse000251 1 12 W. Helmberg W. ? ? bmse000251 1 13 Y. Kapustin Y. ? ? bmse000251 1 14 D. Kenton D. L. ? bmse000251 1 15 O. Khovayko O. ? ? bmse000251 1 16 D. Lipman D. J. ? bmse000251 1 17 T. Madden T. L. ? bmse000251 1 18 D. Maglott D. R. ? bmse000251 1 19 J. Ostell J. ? ? bmse000251 1 20 K. Pruitt K. D. ? bmse000251 1 21 G. Schuler G. D. ? bmse000251 1 22 L. Schriml L. M. ? bmse000251 1 23 E. Sequeira E. ? ? bmse000251 1 24 S. Sherry S. T. ? bmse000251 1 25 K. Sirotkin K. ? ? bmse000251 1 26 A. Souvorov A. ? ? bmse000251 1 27 G. Starchenko G. ? ? bmse000251 1 28 T. Suzek T. O. ? bmse000251 1 29 R. Tatusov R. ? ? bmse000251 1 30 T. Tatusova T. A. ? bmse000251 1 31 L. Bagner L. ? ? bmse000251 1 32 E. Yaschenko E. ? ? bmse000251 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000251 _Assembly.ID 1 _Assembly.Name Oxalosuccinate _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Oxalosuccinate 1 $Oxalosuccinate yes native no no . . . bmse000251 1 stop_ save_ save_Oxalosuccinate _Entity.Sf_category entity _Entity.Sf_framecode Oxalosuccinate _Entity.Entry_ID bmse000251 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Oxalosuccinate _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 bmse000251 1 stop_ save_ 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 bmse000251 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Oxalosuccinate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000251 1 stop_ save_ 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 bmse000251 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Oxalosuccinate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000251 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000251 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Oxalosuccinate _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13) ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H6 O7' _Chem_comp.Formula_weight 190.1076400000 _Chem_comp.Formula_mono_iso_wt_nat 190.011352547 _Chem_comp.Formula_mono_iso_wt_13C 196.031481574 _Chem_comp.Formula_mono_iso_wt_15N 190.011352547 _Chem_comp.Formula_mono_iso_wt_13C_15N 196.031481574 _Chem_comp.Image_file_name standards/Oxalosuccinate/lit/7753.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/Oxalosuccinate/lit/7753.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Oxalosuccinate synonym bmse000251 1 "Oxalosuccinic acid" synonym bmse000251 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 "1-oxopropane-1,2,3-tricarboxylic acid" IUPAC bmse000251 1 "1-oxopropane-1,2,3-tricarboxylic acid" IUPAC_TRADITIONAL bmse000251 1 "1-oxopropane-1,2,3-tricarboxylic acid" IUPAC_OPENEYE bmse000251 1 "1-oxopropane-1,2,3-tricarboxylic acid" IUPAC_CAS bmse000251 1 "1-oxopropane-1,2,3-tricarboxylic acid" IUPAC_SYSTEMATIC bmse000251 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C(C(C(=O)C(=O)O)C(=O)O)C(=O)O bmse000251 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 2.5369 0.6550 bmse000251 1 O2 O ? ? ? ? 3.4030 -1.8450 bmse000251 1 O3 O ? ? ? ? 6.8671 1.1550 bmse000251 1 O4 O ? ? ? ? 3.4030 2.1550 bmse000251 1 O5 O ? ? ? ? 2.5369 -0.3450 bmse000251 1 O6 O ? ? ? ? 6.0010 -0.3450 bmse000251 1 O7 O ? ? ? ? 5.1350 2.1550 bmse000251 1 C8 C ? ? ? ? 4.2690 0.6550 bmse000251 1 C9 C ? ? ? ? 4.2690 -0.3450 bmse000251 1 C10 C ? ? ? ? 3.4030 1.1550 bmse000251 1 C11 C ? ? ? ? 3.4030 -0.8450 bmse000251 1 C12 C ? ? ? ? 6.0010 0.6550 bmse000251 1 C13 C ? ? ? ? 5.1350 1.1550 bmse000251 1 H14 H ? ? ? ? 2.0000 0.9650 bmse000251 1 H15 H ? ? ? ? 2.8660 -2.1550 bmse000251 1 H16 H ? ? ? ? 7.4040 0.8450 bmse000251 1 H17 H ? ? ? ? 4.2690 1.2750 bmse000251 1 H18 H ? ? ? ? 4.4810 -0.9276 bmse000251 1 H19 H ? ? ? ? 4.8796 -0.2373 bmse000251 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 BMRB bmse000251 1 O2 O2 BMRB bmse000251 1 O3 O3 BMRB bmse000251 1 O4 O4 BMRB bmse000251 1 O5 O5 BMRB bmse000251 1 O6 O6 BMRB bmse000251 1 O7 O7 BMRB bmse000251 1 C8 C8 BMRB bmse000251 1 C9 C9 BMRB bmse000251 1 C10 C10 BMRB bmse000251 1 C11 C11 BMRB bmse000251 1 C12 C12 BMRB bmse000251 1 C13 C13 BMRB bmse000251 1 H14 H14 BMRB bmse000251 1 H15 H15 BMRB bmse000251 1 H16 H16 BMRB bmse000251 1 H17 H17 BMRB bmse000251 1 H18 H18 BMRB bmse000251 1 H19 H19 BMRB bmse000251 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O1 C10 ? bmse000251 1 2 covalent SING O1 H14 ? bmse000251 1 3 covalent SING O2 C11 ? bmse000251 1 4 covalent SING O2 H15 ? bmse000251 1 5 covalent SING O3 C12 ? bmse000251 1 6 covalent SING O3 H16 ? bmse000251 1 7 covalent DOUB O4 C10 ? bmse000251 1 8 covalent DOUB O5 C11 ? bmse000251 1 9 covalent DOUB O6 C12 ? bmse000251 1 10 covalent DOUB O7 C13 ? bmse000251 1 11 covalent SING C8 C9 ? bmse000251 1 12 covalent SING C8 C10 ? bmse000251 1 13 covalent SING C8 C13 ? bmse000251 1 14 covalent SING C8 H17 ? bmse000251 1 15 covalent SING C9 C11 ? bmse000251 1 16 covalent SING C9 H18 ? bmse000251 1 17 covalent SING C9 H19 ? bmse000251 1 18 covalent SING C12 C13 ? bmse000251 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165058 sid ? Oxalosuccinate ? "matching entry" ? bmse000251 1 no PubChem 7753 sid ? Oxalosuccinate ? "matching entry" ? bmse000251 1 no PubChem 972 cid ? Oxalosuccinate ? "matching entry" ? bmse000251 1 no KEGG C05379 "compound ID" ? Oxalosuccinate ? "matching entry" ? bmse000251 1 no ChemIDplus *na ? ? Oxalosuccinate ? "matching entry" ? bmse000251 1 no "CAS Registry" 1948-82-9 "registry number" ? Oxalosuccinate ? "matching entry" ? bmse000251 1 no PDB OXS "Chemical Component" ? Oxalosuccinate ? "matching entry" ? bmse000251 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 bmse000251 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000251 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Oxalosuccinate "natural abundance" 1 $Oxalosuccinate ? Solute Saturated ? ? 1 ? Sigma Oxalosuccinate O-6875 bmse000251 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000251 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000251 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000251 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000251 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000251 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000251 1 temperature 298 ? K bmse000251 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000251 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000251 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000251 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000251 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000251 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000251 2 Processing bmse000251 2 "Data analysis" bmse000251 2 "Peak picking" bmse000251 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000251 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000251 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000251 3 "Peak picking" bmse000251 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000251 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000251 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000251 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000251 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000251 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000251 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000251 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000251 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/Oxalosuccinate/nmr/bmse000251/1H/* "Time-domain (raw spectral data)" ? bmse000251 1 1 standards/Oxalosuccinate/nmr/bmse000251/peak_lists/1H.list "Peak lists" ? bmse000251 1 1 standards/Oxalosuccinate/nmr/bmse000251/spectra_png/1H.png "Spectral image" ? bmse000251 1 2 standards/Oxalosuccinate/nmr/bmse000251/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000251 1 2 standards/Oxalosuccinate/nmr/bmse000251/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000251 1 2 standards/Oxalosuccinate/nmr/bmse000251/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000251 1 3 standards/Oxalosuccinate/nmr/bmse000251/13C/* "Time-domain (raw spectral data)" ? bmse000251 1 4 standards/Oxalosuccinate/nmr/bmse000251/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000251 1 4 standards/Oxalosuccinate/nmr/bmse000251/peak_lists/DEPT_90.list "Peak lists" ? bmse000251 1 4 standards/Oxalosuccinate/nmr/bmse000251/spectra_png/DEPT_90.png "Spectral image" ? bmse000251 1 5 standards/Oxalosuccinate/nmr/bmse000251/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000251 1 5 standards/Oxalosuccinate/nmr/bmse000251/peak_lists/DEPT_135.list "Peak lists" ? bmse000251 1 5 standards/Oxalosuccinate/nmr/bmse000251/spectra_png/DEPT_135.png "Spectral image" ? bmse000251 1 6 standards/Oxalosuccinate/nmr/bmse000251/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000251 1 6 standards/Oxalosuccinate/nmr/bmse000251/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000251 1 6 standards/Oxalosuccinate/nmr/bmse000251/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000251 1 stop_ save_ 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 bmse000251 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000251 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000251 1 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 bmse000251 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000251 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000251 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000251 1 2 ? ? bmse000251 1 3 ? ? bmse000251 1 4 ? ? bmse000251 1 5 ? ? bmse000251 1 6 ? ? bmse000251 1 7 ? ? bmse000251 1 8 ? ? bmse000251 1 9 ? ? bmse000251 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.54 ? Height bmse000251 1 2 3.32 ? Height bmse000251 1 3 2.24 ? Height bmse000251 1 4 1.94 ? Height bmse000251 1 5 5.97 ? Height bmse000251 1 6 12.50 ? Height bmse000251 1 7 4.34 ? Height bmse000251 1 8 1.20 ? Height bmse000251 1 9 10.35 ? Height bmse000251 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.0111 ? ? ? ? bmse000251 1 2 1 2.9936 ? ? ? ? bmse000251 1 3 1 2.9763 ? ? ? ? bmse000251 1 4 1 2.4421 ? ? ? ? bmse000251 1 5 1 2.4255 ? ? ? ? bmse000251 1 6 1 2.4129 ? ? ? ? bmse000251 1 7 1 2.3901 ? ? ? ? bmse000251 1 8 1 2.1976 ? ? ? ? bmse000251 1 9 1 1.9033 ? ? ? ? bmse000251 1 stop_ save_ save_spectral_peak_HH_TOCSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HH_TOCSY _Spectral_peak_list.Entry_ID bmse000251 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D [1H,1H]-TOCSY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000251 2 2 H 1 "Full H" ? 1980.68828918049 ? ? bmse000251 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000251 2 3 $software_3 ? ? bmse000251 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000251 2 2 ? ? bmse000251 2 3 ? ? bmse000251 2 4 ? ? bmse000251 2 5 ? ? bmse000251 2 6 ? ? bmse000251 2 7 ? ? bmse000251 2 8 ? ? bmse000251 2 9 ? ? bmse000251 2 10 ? ? bmse000251 2 11 ? ? bmse000251 2 12 ? ? bmse000251 2 13 ? ? bmse000251 2 14 ? ? bmse000251 2 15 ? ? bmse000251 2 16 ? ? bmse000251 2 17 ? ? bmse000251 2 18 ? ? bmse000251 2 19 ? ? bmse000251 2 20 ? ? bmse000251 2 21 ? ? bmse000251 2 22 ? ? bmse000251 2 23 ? ? bmse000251 2 24 ? ? bmse000251 2 25 ? ? bmse000251 2 26 ? ? bmse000251 2 27 ? ? bmse000251 2 28 ? ? bmse000251 2 29 ? ? bmse000251 2 30 ? ? bmse000251 2 31 ? ? bmse000251 2 32 ? ? bmse000251 2 33 ? ? bmse000251 2 34 ? ? bmse000251 2 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 1.792870e+05 ? Height bmse000251 2 1 9.835926e+05 ? Volume bmse000251 2 2 1.734182e+05 ? Height bmse000251 2 2 1.292951e+06 ? Volume bmse000251 2 3 1.875272e+05 ? Height bmse000251 2 3 1.636791e+06 ? Volume bmse000251 2 4 1.918649e+05 ? Height bmse000251 2 4 2.728501e+06 ? Volume bmse000251 2 5 2.147098e+05 ? Height bmse000251 2 5 1.249386e+06 ? Volume bmse000251 2 6 1.696929e+05 ? Height bmse000251 2 6 1.845202e+06 ? Volume bmse000251 2 7 1.407646e+05 ? Height bmse000251 2 7 1.400585e+05 ? Volume bmse000251 2 8 1.495710e+05 ? Height bmse000251 2 8 1.467396e+05 ? Volume bmse000251 2 9 1.484499e+05 ? Height bmse000251 2 9 2.913994e+05 ? Volume bmse000251 2 10 1.662881e+05 ? Height bmse000251 2 10 3.093247e+05 ? Volume bmse000251 2 11 1.571684e+05 ? Height bmse000251 2 11 2.963394e+05 ? Volume bmse000251 2 12 3.021339e+05 ? Height bmse000251 2 12 1.005894e+06 ? Volume bmse000251 2 13 3.821271e+05 ? Height bmse000251 2 13 3.988303e+06 ? Volume bmse000251 2 14 2.293678e+05 ? Height bmse000251 2 14 1.318021e+06 ? Volume bmse000251 2 15 1.138920e+06 ? Height bmse000251 2 15 7.284642e+06 ? Volume bmse000251 2 16 5.008308e+05 ? Height bmse000251 2 16 4.724210e+06 ? Volume bmse000251 2 17 4.862467e+05 ? Height bmse000251 2 17 5.283680e+06 ? Volume bmse000251 2 18 4.648361e+05 ? Height bmse000251 2 18 4.600762e+06 ? Volume bmse000251 2 19 2.249863e+05 ? Height bmse000251 2 19 2.897544e+06 ? Volume bmse000251 2 20 4.262186e+05 ? Height bmse000251 2 20 3.858803e+06 ? Volume bmse000251 2 21 2.771479e+05 ? Height bmse000251 2 21 2.562660e+06 ? Volume bmse000251 2 22 4.860730e+05 ? Height bmse000251 2 22 4.042401e+06 ? Volume bmse000251 2 23 1.155632e+07 ? Height bmse000251 2 23 7.401162e+07 ? Volume bmse000251 2 24 3.014889e+05 ? Height bmse000251 2 24 2.455133e+06 ? Volume bmse000251 2 25 5.261396e+05 ? Height bmse000251 2 25 2.455068e+06 ? Volume bmse000251 2 26 2.377249e+06 ? Height bmse000251 2 26 1.222882e+07 ? Volume bmse000251 2 27 2.489805e+05 ? Height bmse000251 2 27 7.285625e+05 ? Volume bmse000251 2 28 3.664846e+05 ? Height bmse000251 2 28 3.938730e+06 ? Volume bmse000251 2 29 1.196130e+06 ? Height bmse000251 2 29 8.679979e+06 ? Volume bmse000251 2 30 6.387377e+05 ? Height bmse000251 2 30 2.987038e+06 ? Volume bmse000251 2 31 2.981434e+06 ? Height bmse000251 2 31 1.571693e+07 ? Volume bmse000251 2 32 1.697765e+05 ? Height bmse000251 2 32 3.059232e+05 ? Volume bmse000251 2 33 6.827876e+05 ? Height bmse000251 2 33 2.994179e+06 ? Volume bmse000251 2 34 2.646268e+05 ? Height bmse000251 2 34 1.006320e+06 ? Volume bmse000251 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.780 ? ? 2.020 ? bmse000251 2 1 2 4.356 ? ? 6.171 ? bmse000251 2 2 1 1.779 ? ? 1.959 ? bmse000251 2 2 2 4.331 ? ? 7.180 ? bmse000251 2 3 1 1.781 ? ? 2.001 ? bmse000251 2 3 2 4.299 ? ? 7.866 ? bmse000251 2 4 1 1.783 ? ? 2.279 ? bmse000251 2 4 2 4.280 ? ? 5.376 ? bmse000251 2 5 1 1.781 ? ? 2.215 ? bmse000251 2 5 2 4.263 ? ? 4.552 ? bmse000251 2 6 1 1.781 ? ? 1.951 ? bmse000251 2 6 2 4.225 ? ? 11.862 ? bmse000251 2 7 1 1.782 ? ? 2.119 ? bmse000251 2 7 2 4.169 ? ? 8.568 ? bmse000251 2 8 1 4.144 ? ? 4.008 ? bmse000251 2 8 2 4.156 ? ? 3.217 ? bmse000251 2 9 1 1.778 ? ? 1.997 ? bmse000251 2 9 2 4.130 ? ? 8.045 ? bmse000251 2 10 1 1.785 ? ? 2.137 ? bmse000251 2 10 2 4.086 ? ? 4.361 ? bmse000251 2 11 1 1.782 ? ? 2.068 ? bmse000251 2 11 2 4.064 ? ? 4.602 ? bmse000251 2 12 1 3.746 ? ? 2.331 ? bmse000251 2 12 2 3.738 ? ? 2.846 ? bmse000251 2 13 1 2.999 ? ? 3.118 ? bmse000251 2 13 2 3.012 ? ? 3.004 ? bmse000251 2 14 1 2.433 ? ? 2.616 ? bmse000251 2 14 2 3.012 ? ? 2.966 ? bmse000251 2 15 1 2.997 ? ? 2.347 ? bmse000251 2 15 2 2.996 ? ? 2.753 ? bmse000251 2 16 1 2.429 ? ? 2.937 ? bmse000251 2 16 2 2.995 ? ? 2.884 ? bmse000251 2 17 1 2.987 ? ? 3.846 ? bmse000251 2 17 2 2.979 ? ? 2.867 ? bmse000251 2 18 1 2.427 ? ? 2.719 ? bmse000251 2 18 2 2.979 ? ? 3.163 ? bmse000251 2 19 1 2.421 ? ? 2.238 ? bmse000251 2 19 2 2.954 ? ? 5.866 ? bmse000251 2 20 1 2.611 ? ? 2.394 ? bmse000251 2 20 2 2.608 ? ? 3.849 ? bmse000251 2 21 1 2.999 ? ? 2.779 ? bmse000251 2 21 2 2.442 ? ? 3.271 ? bmse000251 2 22 1 2.997 ? ? 2.881 ? bmse000251 2 22 2 2.428 ? ? 2.862 ? bmse000251 2 23 1 2.419 ? ? 2.251 ? bmse000251 2 23 2 2.416 ? ? 2.989 ? bmse000251 2 24 1 2.992 ? ? 3.390 ? bmse000251 2 24 2 2.411 ? ? 2.464 ? bmse000251 2 25 1 3.734 ? ? 2.231 ? bmse000251 2 25 2 2.389 ? ? 2.569 ? bmse000251 2 26 1 2.395 ? ? 2.269 ? bmse000251 2 26 2 2.392 ? ? 2.465 ? bmse000251 2 27 1 1.270 ? ? 2.509 ? bmse000251 2 27 2 2.391 ? ? 2.600 ? bmse000251 2 28 1 2.212 ? ? 3.403 ? bmse000251 2 28 2 2.226 ? ? 3.402 ? bmse000251 2 29 1 2.207 ? ? 2.393 ? bmse000251 2 29 2 2.204 ? ? 3.058 ? bmse000251 2 30 1 2.247 ? ? 2.351 ? bmse000251 2 30 2 1.905 ? ? 2.666 ? bmse000251 2 31 1 1.907 ? ? 2.562 ? bmse000251 2 31 2 1.906 ? ? 2.471 ? bmse000251 2 32 1 1.278 ? ? 1.987 ? bmse000251 2 32 2 1.907 ? ? 2.639 ? bmse000251 2 33 1 0.966 ? ? 2.356 ? bmse000251 2 33 2 1.902 ? ? 2.440 ? bmse000251 2 34 1 1.236 ? ? 2.370 ? bmse000251 2 34 2 1.236 ? ? 2.616 ? bmse000251 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000251 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000251 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000251 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000251 4 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 12.50 ? Height bmse000251 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 33.2638 ? ? ? ? bmse000251 4 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 bmse000251 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000251 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000251 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000251 5 2 ? ? bmse000251 5 3 ? ? bmse000251 5 4 ? ? bmse000251 5 5 ? ? bmse000251 5 6 ? ? bmse000251 5 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 -3.67 ? Height bmse000251 5 2 -1.84 ? Height bmse000251 5 3 -4.48 ? Height bmse000251 5 4 -5.35 ? Height bmse000251 5 5 -8.50 ? Height bmse000251 5 6 2.59 ? Height bmse000251 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 38.5784 ? negative ? ? ? ? bmse000251 5 2 1 36.9391 ? negative ? ? ? ? bmse000251 5 3 1 33.3174 ? negative ? ? ? ? bmse000251 5 4 1 33.2630 ? negative ? ? ? ? bmse000251 5 5 1 33.2071 ? negative ? ? ? ? bmse000251 5 6 1 25.9737 ? positive ? ? ? ? bmse000251 5 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000251 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000251 6 2 C 13 "Full C" ? 7043.49357281212 ? ? bmse000251 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000251 6 3 $software_3 ? ? bmse000251 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000251 6 2 ? ? bmse000251 6 3 ? ? bmse000251 6 4 ? ? bmse000251 6 5 ? ? bmse000251 6 6 ? ? bmse000251 6 7 ? ? bmse000251 6 8 ? ? bmse000251 6 9 ? ? bmse000251 6 10 ? ? bmse000251 6 11 ? ? bmse000251 6 12 ? ? bmse000251 6 13 ? ? bmse000251 6 14 ? ? bmse000251 6 15 ? ? bmse000251 6 16 ? ? bmse000251 6 17 ? ? bmse000251 6 18 ? ? bmse000251 6 19 ? ? bmse000251 6 20 ? ? bmse000251 6 21 ? ? bmse000251 6 22 ? ? bmse000251 6 23 ? ? bmse000251 6 24 ? ? bmse000251 6 25 ? ? bmse000251 6 26 ? ? bmse000251 6 27 ? ? bmse000251 6 28 ? ? bmse000251 6 29 ? ? bmse000251 6 30 ? ? bmse000251 6 31 ? ? bmse000251 6 32 ? ? bmse000251 6 33 ? ? bmse000251 6 34 ? ? bmse000251 6 35 ? ? bmse000251 6 36 ? ? bmse000251 6 37 ? ? bmse000251 6 38 ? ? bmse000251 6 39 ? ? bmse000251 6 40 ? ? bmse000251 6 41 ? ? bmse000251 6 42 ? ? bmse000251 6 43 ? ? bmse000251 6 44 ? ? bmse000251 6 45 ? ? bmse000251 6 46 ? ? bmse000251 6 47 ? ? bmse000251 6 48 ? ? bmse000251 6 49 ? ? bmse000251 6 50 ? ? bmse000251 6 51 ? ? bmse000251 6 52 ? ? bmse000251 6 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 3.239440e+07 ? Height bmse000251 6 1 1.521368e+08 ? Volume bmse000251 6 2 3.836242e+07 ? Height bmse000251 6 2 2.609869e+08 ? Volume bmse000251 6 3 2.300039e+07 ? Height bmse000251 6 3 1.039829e+08 ? Volume bmse000251 6 4 1.789876e+07 ? Height bmse000251 6 4 1.777878e+07 ? Volume bmse000251 6 5 2.285688e+07 ? Height bmse000251 6 5 4.196340e+07 ? Volume bmse000251 6 6 1.208005e+08 ? Height bmse000251 6 6 1.865815e+09 ? Volume bmse000251 6 7 2.544003e+08 ? Height bmse000251 6 7 1.848064e+09 ? Volume bmse000251 6 8 1.701268e+07 ? Height bmse000251 6 8 1.659006e+07 ? Volume bmse000251 6 9 3.109339e+07 ? Height bmse000251 6 9 1.641949e+08 ? Volume bmse000251 6 10 1.319554e+08 ? Height bmse000251 6 10 1.064307e+09 ? Volume bmse000251 6 11 4.824774e+07 ? Height bmse000251 6 11 1.149248e+09 ? Volume bmse000251 6 12 4.787302e+07 ? Height bmse000251 6 12 1.792937e+09 ? Volume bmse000251 6 13 3.186634e+07 ? Height bmse000251 6 13 2.567060e+08 ? Volume bmse000251 6 14 1.787751e+07 ? Height bmse000251 6 14 1.759353e+07 ? Volume bmse000251 6 15 2.088649e+07 ? Height bmse000251 6 15 3.810207e+07 ? Volume bmse000251 6 16 1.910916e+07 ? Height bmse000251 6 16 3.496242e+07 ? Volume bmse000251 6 17 2.124995e+07 ? Height bmse000251 6 17 2.091570e+07 ? Volume bmse000251 6 18 2.900000e+07 ? Height bmse000251 6 18 2.242485e+08 ? Volume bmse000251 6 19 2.320978e+07 ? Height bmse000251 6 19 1.821606e+08 ? Volume bmse000251 6 20 2.194284e+07 ? Height bmse000251 6 20 1.035106e+08 ? Volume bmse000251 6 21 7.456218e+07 ? Height bmse000251 6 21 9.339372e+08 ? Volume bmse000251 6 22 2.553077e+07 ? Height bmse000251 6 22 2.223320e+08 ? Volume bmse000251 6 23 1.935887e+07 ? Height bmse000251 6 23 3.610585e+07 ? Volume bmse000251 6 24 1.989391e+07 ? Height bmse000251 6 24 5.498189e+07 ? Volume bmse000251 6 25 1.734777e+07 ? Height bmse000251 6 25 1.660615e+07 ? Volume bmse000251 6 26 1.962197e+09 ? Height bmse000251 6 26 1.358136e+10 ? Volume bmse000251 6 27 1.801208e+07 ? Height bmse000251 6 27 1.799691e+07 ? Volume bmse000251 6 28 3.523283e+08 ? Height bmse000251 6 28 1.755317e+09 ? Volume bmse000251 6 29 1.788349e+07 ? Height bmse000251 6 29 1.779127e+07 ? Volume bmse000251 6 30 2.018653e+07 ? Height bmse000251 6 30 1.474132e+08 ? Volume bmse000251 6 31 3.538133e+07 ? Height bmse000251 6 31 2.206924e+08 ? Volume bmse000251 6 32 2.056478e+07 ? Height bmse000251 6 32 6.770094e+07 ? Volume bmse000251 6 33 1.637408e+08 ? Height bmse000251 6 33 1.164057e+09 ? Volume bmse000251 6 34 2.223649e+07 ? Height bmse000251 6 34 3.868319e+07 ? Volume bmse000251 6 35 3.183265e+07 ? Height bmse000251 6 35 1.459957e+08 ? Volume bmse000251 6 36 3.997807e+07 ? Height bmse000251 6 36 2.016134e+08 ? Volume bmse000251 6 37 3.168091e+07 ? Height bmse000251 6 37 1.854168e+08 ? Volume bmse000251 6 38 2.229307e+07 ? Height bmse000251 6 38 7.254250e+07 ? Volume bmse000251 6 39 2.280227e+07 ? Height bmse000251 6 39 1.075568e+08 ? Volume bmse000251 6 40 1.760202e+07 ? Height bmse000251 6 40 3.359172e+07 ? Volume bmse000251 6 41 2.829222e+07 ? Height bmse000251 6 41 9.074942e+07 ? Volume bmse000251 6 42 3.717091e+07 ? Height bmse000251 6 42 2.931931e+08 ? Volume bmse000251 6 43 1.919110e+07 ? Height bmse000251 6 43 1.909468e+07 ? Volume bmse000251 6 44 3.173356e+08 ? Height bmse000251 6 44 1.738691e+09 ? Volume bmse000251 6 45 3.007915e+07 ? Height bmse000251 6 45 5.447907e+08 ? Volume bmse000251 6 46 1.979230e+07 ? Height bmse000251 6 46 1.768660e+08 ? Volume bmse000251 6 47 1.672246e+07 ? Height bmse000251 6 47 1.655386e+07 ? Volume bmse000251 6 48 2.914266e+07 ? Height bmse000251 6 48 1.250738e+08 ? Volume bmse000251 6 49 1.683260e+07 ? Height bmse000251 6 49 1.663637e+07 ? Volume bmse000251 6 50 2.784552e+07 ? Height bmse000251 6 50 1.737716e+08 ? Volume bmse000251 6 51 1.755555e+07 ? Height bmse000251 6 51 3.323329e+07 ? Volume bmse000251 6 52 1.940562e+07 ? Height bmse000251 6 52 1.916454e+07 ? Volume bmse000251 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 52.854 ? ? 2.830 ? bmse000251 6 1 2 4.157 ? ? 3.437 ? bmse000251 6 2 1 52.857 ? ? 2.856 ? bmse000251 6 2 2 4.130 ? ? 2.959 ? bmse000251 6 3 1 55.002 ? ? 2.934 ? bmse000251 6 3 2 3.909 ? ? 3.185 ? bmse000251 6 4 1 13.309 ? ? 2.480 ? bmse000251 6 4 2 3.848 ? ? 3.007 ? bmse000251 6 5 1 55.665 ? ? 3.148 ? bmse000251 6 5 2 3.743 ? ? 2.221 ? bmse000251 6 6 1 38.581 ? ? 2.474 ? bmse000251 6 6 2 3.016 ? ? 3.749 ? bmse000251 6 7 1 38.584 ? ? 2.362 ? bmse000251 6 7 2 2.999 ? ? 2.842 ? bmse000251 6 8 1 33.311 ? ? 2.817 ? bmse000251 6 8 2 2.993 ? ? 3.163 ? bmse000251 6 9 1 38.229 ? ? 0.000 ? bmse000251 6 9 2 2.986 ? ? 4.541 ? bmse000251 6 10 1 38.572 ? ? 2.841 ? bmse000251 6 10 2 2.982 ? ? 2.527 ? bmse000251 6 11 1 38.103 ? ? 3.901 ? bmse000251 6 11 2 2.976 ? ? 4.271 ? bmse000251 6 12 1 38.388 ? ? 6.370 ? bmse000251 6 12 2 2.967 ? ? 3.735 ? bmse000251 6 13 1 38.440 ? ? 2.483 ? bmse000251 6 13 2 2.949 ? ? 3.046 ? bmse000251 6 14 1 57.062 ? ? 3.226 ? bmse000251 6 14 2 2.932 ? ? 2.897 ? bmse000251 6 15 1 57.080 ? ? 3.000 ? bmse000251 6 15 2 2.916 ? ? 3.181 ? bmse000251 6 16 1 57.103 ? ? 2.752 ? bmse000251 6 16 2 2.894 ? ? 2.763 ? bmse000251 6 17 1 39.010 ? ? 2.880 ? bmse000251 6 17 2 2.856 ? ? 2.300 ? bmse000251 6 18 1 39.010 ? ? 2.481 ? bmse000251 6 18 2 2.823 ? ? 4.703 ? bmse000251 6 19 1 37.529 ? ? 2.463 ? bmse000251 6 19 2 2.698 ? ? 4.069 ? bmse000251 6 20 1 37.511 ? ? 2.642 ? bmse000251 6 20 2 2.676 ? ? 3.254 ? bmse000251 6 21 1 37.282 ? ? 2.577 ? bmse000251 6 21 2 2.613 ? ? 4.934 ? bmse000251 6 22 1 33.274 ? ? 2.638 ? bmse000251 6 22 2 2.482 ? ? 4.233 ? bmse000251 6 23 1 38.588 ? ? 2.858 ? bmse000251 6 23 2 2.441 ? ? 3.185 ? bmse000251 6 24 1 38.148 ? ? 7.163 ? bmse000251 6 24 2 2.428 ? ? 2.227 ? bmse000251 6 25 1 45.522 ? ? 2.693 ? bmse000251 6 25 2 2.422 ? ? 2.741 ? bmse000251 6 26 1 33.227 ? ? 2.598 ? bmse000251 6 26 2 2.419 ? ? 2.832 ? bmse000251 6 27 1 32.987 ? ? 1.650 ? bmse000251 6 27 2 2.417 ? ? 0.000 ? bmse000251 6 28 1 36.947 ? ? 2.214 ? bmse000251 6 28 2 2.397 ? ? 2.868 ? bmse000251 6 29 1 34.981 ? ? 2.461 ? bmse000251 6 29 2 2.259 ? ? 4.345 ? bmse000251 6 30 1 34.919 ? ? 3.192 ? bmse000251 6 30 2 2.237 ? ? 4.774 ? bmse000251 6 31 1 39.000 ? ? 2.941 ? bmse000251 6 31 2 2.236 ? ? 3.227 ? bmse000251 6 32 1 35.319 ? ? 3.031 ? bmse000251 6 32 2 2.231 ? ? 2.929 ? bmse000251 6 33 1 34.722 ? ? 2.539 ? bmse000251 6 33 2 2.209 ? ? 3.065 ? bmse000251 6 34 1 34.970 ? ? 2.158 ? bmse000251 6 34 2 2.206 ? ? 4.211 ? bmse000251 6 35 1 36.763 ? ? 3.115 ? bmse000251 6 35 2 2.202 ? ? 2.705 ? bmse000251 6 36 1 35.293 ? ? 2.615 ? bmse000251 6 36 2 2.201 ? ? 2.706 ? bmse000251 6 37 1 39.009 ? ? 2.807 ? bmse000251 6 37 2 2.196 ? ? 3.011 ? bmse000251 6 38 1 36.768 ? ? 2.771 ? bmse000251 6 38 2 2.177 ? ? 3.168 ? bmse000251 6 39 1 34.969 ? ? 2.774 ? bmse000251 6 39 2 1.986 ? ? 3.084 ? bmse000251 6 40 1 35.306 ? ? 2.317 ? bmse000251 6 40 2 1.969 ? ? 4.053 ? bmse000251 6 41 1 35.302 ? ? 2.591 ? bmse000251 6 41 2 1.934 ? ? 3.154 ? bmse000251 6 42 1 35.663 ? ? 2.898 ? bmse000251 6 42 2 1.917 ? ? 3.258 ? bmse000251 6 43 1 35.323 ? ? 2.499 ? bmse000251 6 43 2 1.907 ? ? 2.695 ? bmse000251 6 44 1 25.974 ? ? 2.416 ? bmse000251 6 44 2 1.909 ? ? 2.684 ? bmse000251 6 45 1 35.679 ? ? 2.996 ? bmse000251 6 45 2 1.900 ? ? 4.579 ? bmse000251 6 46 1 35.648 ? ? 3.016 ? bmse000251 6 46 2 1.878 ? ? 4.865 ? bmse000251 6 47 1 36.760 ? ? 2.251 ? bmse000251 6 47 2 1.695 ? ? 2.869 ? bmse000251 6 48 1 36.763 ? ? 2.454 ? bmse000251 6 48 2 1.674 ? ? 3.191 ? bmse000251 6 49 1 15.953 ? ? 3.322 ? bmse000251 6 49 2 1.261 ? ? 2.489 ? bmse000251 6 50 1 15.940 ? ? 3.576 ? bmse000251 6 50 2 1.238 ? ? 2.763 ? bmse000251 6 51 1 17.709 ? ? 3.608 ? bmse000251 6 51 2 0.656 ? ? 2.679 ? bmse000251 6 52 1 17.689 ? ? 3.085 ? bmse000251 6 52 2 0.635 ? ? 2.804 ? bmse000251 6 stop_ save_