data_bmse000159 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000159 _Entry.Title beta_alanine _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _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 beta_alanine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre F. ? ? bmse000159 2 Mark Anderson M. E. ? bmse000159 3 John Markley J. L. ? bmse000159 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 bmse000159 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000159 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 3 bmse000159 "1H chemical shifts" 4 bmse000159 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" bmse000159 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000159 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000159 4 2007-10-02 2007-09-11 update BMRB "Removed DEPT 90 spectral peaks" bmse000159 5 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000159 6 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000159 7 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000159 8 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000159 9 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000159 10 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000159 11 2010-11-05 2010-11-05 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000159 12 2010-11-05 2010-11-05 update BMRB "Replaced spectral data with new data and images" bmse000159 13 2010-11-22 2010-11-22 update Author "Assignments, 13C transition lists, 1Hp5 transition lists, 1H transition lists by Francisca Jofre" bmse000159 14 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000159 15 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000159 16 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000159 17 2011-07-07 2011-07-07 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000159 18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000159 19 2011-09-28 2011-09-28 update BMRB "Fixed name, sample, and/or conditions in spectral peaks" bmse000159 20 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from beta-alanine for database consistency" bmse000159 21 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000159 22 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000159 23 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000159 24 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000159 25 2012-07-26 2012-07-26 update BMRB "Added HSQC with short sweep widths to experiment list" bmse000159 26 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000159 27 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164985 to database loop" bmse000159 28 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000159 29 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000159 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000159 _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. ? bmse000159 1 2 T. Barrett T. ? ? bmse000159 1 3 D. Benson D. A. ? bmse000159 1 4 S. Bryant S. H. ? bmse000159 1 5 K. Canese K. ? ? bmse000159 1 6 V. Chetvenin V. ? ? bmse000159 1 7 D. Church D. M. ? bmse000159 1 8 M. DiCuccio M. ? ? bmse000159 1 9 R. Edgar R. ? ? bmse000159 1 10 S. Federhen S. ? ? bmse000159 1 11 L. Geer L. Y. ? bmse000159 1 12 W. Helmberg W. ? ? bmse000159 1 13 Y. Kapustin Y. ? ? bmse000159 1 14 D. Kenton D. L. ? bmse000159 1 15 O. Khovayko O. ? ? bmse000159 1 16 D. Lipman D. J. ? bmse000159 1 17 T. Madden T. L. ? bmse000159 1 18 D. Maglott D. R. ? bmse000159 1 19 J. Ostell J. ? ? bmse000159 1 20 K. Pruitt K. D. ? bmse000159 1 21 G. Schuler G. D. ? bmse000159 1 22 L. Schriml L. M. ? bmse000159 1 23 E. Sequeira E. ? ? bmse000159 1 24 S. Sherry S. T. ? bmse000159 1 25 K. Sirotkin K. ? ? bmse000159 1 26 A. Souvorov A. ? ? bmse000159 1 27 G. Starchenko G. ? ? bmse000159 1 28 T. Suzek T. O. ? bmse000159 1 29 R. Tatusov R. ? ? bmse000159 1 30 T. Tatusova T. A. ? bmse000159 1 31 L. Bagner L. ? ? bmse000159 1 32 E. Yaschenko E. ? ? bmse000159 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000159 _Assembly.ID 1 _Assembly.Name beta-Alanine _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 beta_alanine 1 $beta_alanine yes native no no . . . bmse000159 1 stop_ save_ save_beta_alanine _Entity.Sf_category entity _Entity.Sf_framecode beta_alanine _Entity.Entry_ID bmse000159 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name beta-alanine _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 bmse000159 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 bmse000159 _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 $beta_alanine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000159 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 bmse000159 _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 $beta_alanine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000159 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000159 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name beta-Alanine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) _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 'C3 H7 N O2' _Chem_comp.Formula_weight 89.0931800000 _Chem_comp.Formula_mono_iso_wt_nat 89.0476784741 _Chem_comp.Formula_mono_iso_wt_13C 92.0577429875 _Chem_comp.Formula_mono_iso_wt_15N 90.0447133673 _Chem_comp.Formula_mono_iso_wt_13C_15N 93.0547778807 _Chem_comp.Image_file_name standards/beta_alanine/lit/3399.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/beta_alanine/lit/3399.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 "beta-Aminopropionic acid" synonym bmse000159 1 "3-Aminopropanoic acid" synonym bmse000159 1 3-Aminopropanoate synonym bmse000159 1 "3-Aminopropionic acid" synonym bmse000159 1 3-Aminopropionsaeure synonym bmse000159 1 beta-Aminopropionsaeure synonym bmse000159 1 "Propanoic acid, 3-amino-" synonym bmse000159 1 2-Carboxyethylamine synonym bmse000159 1 "Alanine, beta-" synonym bmse000159 1 beta-Alanine synonym bmse000159 1 Abufene synonym bmse000159 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID "3-aminopropanoic acid" IUPAC bmse000159 1 "3-aminopropanoic acid" IUPAC_TRADITIONAL bmse000159 1 "3-aminopropanoic acid" IUPAC_CAS bmse000159 1 "3-aminopropanoic acid" IUPAC_OPENEYE bmse000159 1 "3-aminopropanoic acid" IUPAC_SYSTEMATIC bmse000159 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(CN)C(=O)O bmse000159 1 canonical C(CN)C(=O)O bmse000159 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 C1 C ? ? ? ? 3.4030 -0.0600 bmse000159 1 C2 C ? ? ? ? 4.2690 0.4400 bmse000159 1 O3 O ? ? ? ? 3.4030 -1.0600 bmse000159 1 O4 O ? ? ? ? 2.5369 0.4400 bmse000159 1 N5 N ? ? ? ? 6.0010 0.4400 bmse000159 1 C6 C ? ? ? ? 5.1350 -0.0600 bmse000159 1 H7 H ? ? ? ? 4.6675 0.9149 bmse000159 1 H8 H ? ? ? ? 3.8705 0.9149 bmse000159 1 H9 H ? ? ? ? 2.0000 0.1300 bmse000159 1 H10 H ? ? ? ? 6.5380 0.1300 bmse000159 1 H11 H ? ? ? ? 6.0010 1.0600 bmse000159 1 H12 H ? ? ? ? 4.7365 -0.5349 bmse000159 1 H13 H ? ? ? ? 5.5335 -0.5349 bmse000159 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 bmse000159 1 C2 C2 BMRB bmse000159 1 O3 O3 BMRB bmse000159 1 O4 O4 BMRB bmse000159 1 N5 N5 BMRB bmse000159 1 C6 C6 BMRB bmse000159 1 H7 H7 BMRB bmse000159 1 H8 H8 BMRB bmse000159 1 H9 H9 BMRB bmse000159 1 H10 H10 BMRB bmse000159 1 H11 H11 BMRB bmse000159 1 H12 H12 BMRB bmse000159 1 H13 H13 BMRB bmse000159 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 C1 C2 ? bmse000159 1 2 covalent DOUB C1 O3 ? bmse000159 1 3 covalent SING C1 O4 ? bmse000159 1 4 covalent SING C2 C6 ? bmse000159 1 5 covalent SING C2 H7 ? bmse000159 1 6 covalent SING C2 H8 ? bmse000159 1 7 covalent SING O4 H9 ? bmse000159 1 8 covalent SING N5 C6 ? bmse000159 1 9 covalent SING N5 H10 ? bmse000159 1 10 covalent SING N5 H11 ? bmse000159 1 11 covalent SING C6 H12 ? bmse000159 1 12 covalent SING C6 H13 ? bmse000159 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 85164985 sid ? beta-Alanine ? "matching entry" ? bmse000159 1 no PubChem 151007 sid ? beta-Alanine ? "matching entry" ? bmse000159 1 no PubChem 239 cid ? beta-Alanine ? "matching entry" ? bmse000159 1 no PubChem 3399 sid ? beta-Alanine ? "matching entry" ? bmse000159 1 no KEGG C00099 "compound ID" ? beta-Alanine ? "matching entry" ? bmse000159 1 no "CAS Registry" 107-95-9 "registry number" ? beta-Alanine ? "matching entry" ? bmse000159 1 no "CAS Registry" 16690-93-0 "registry number" ? beta-Alanine ? "matching entry" ? bmse000159 1 no "CAS Registry" 36321-40-1 "registry number" ? beta-Alanine ? "matching entry" ? bmse000159 1 no "CAS Registry" 39748-53-3 "registry number" ? beta-Alanine ? "matching entry" ? bmse000159 1 no "CAS Registry" 87867-95-6 "registry number" ? beta-Alanine ? "matching entry" ? bmse000159 1 no CHEBI 16958 ? ? beta-Alanine ? "matching entry" ? bmse000159 1 no NSC 7603 ? ? beta-Alanine ? "matching entry" ? bmse000159 1 no "FEMA No." 3252 ? ? beta-Alanine ? "matching entry" ? bmse000159 1 no EINECS 203-536-5 ? ? beta-Alanine ? "matching entry" ? bmse000159 1 no PDB BAL "Chemical Component" ? beta-Alanine ? "matching entry" ? bmse000159 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 bmse000159 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000159 _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 beta-alanine "natural abundance" 1 $beta_alanine ? Solute 100 ? ? mM ? sigma/aldrich beta-alanine ? bmse000159 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000159 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000159 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000159 1 5 DSS ? ? ? ? Reference 500 ? ? uM ? ? ? ? bmse000159 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000159 _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.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 beta-alanine "natural abundance" 1 $beta_alanine ? Solute 0.5 ? ? mM ? sigma/aldrich beta-alanine ? bmse000159 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000159 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000159 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000159 2 5 DSS ? ? ? ? Reference 2.5 ? ? uM ? ? ? ? bmse000159 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000159 _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.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 beta-alanine "natural abundance" 1 $beta_alanine ? Solute 2.0 ? ? mM ? sigma/aldrich beta-alanine ? bmse000159 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000159 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000159 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000159 3 5 DSS ? ? ? ? Reference 10 ? ? uM ? ? ? ? bmse000159 3 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 bmse000159 _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 bmse000159 1 temperature 298 ? K bmse000159 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000159 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000159 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000159 1 Processing bmse000159 1 "Data analysis" bmse000159 1 "Peak picking" bmse000159 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000159 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000159 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000159 2 "Peak picking" bmse000159 2 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000159 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000159 _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, 0.5 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000159 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000159 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000159 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000159 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000159 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000159 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000159 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000159 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000159 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000159 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000159 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/beta_alanine/nmr/bmse000159/1H.5/* "Time-domain (raw spectral data)" ? bmse000159 1 1 standards/beta_alanine/nmr/bmse000159/spectra_png/1H.5/00.png "Spectral image" ? bmse000159 1 1 standards/beta_alanine/nmr/bmse000159/spectra_png/1H.5/01.png "Spectral image" ? bmse000159 1 2 standards/beta_alanine/nmr/bmse000159/1H_2/* "Time-domain (raw spectral data)" ? bmse000159 1 2 standards/beta_alanine/nmr/bmse000159/spectra_png/1H_2/00.png "Spectral image" ? bmse000159 1 2 standards/beta_alanine/nmr/bmse000159/spectra_png/1H_2/01.png "Spectral image" ? bmse000159 1 3 standards/beta_alanine/nmr/bmse000159/1H/* "Time-domain (raw spectral data)" ? bmse000159 1 3 standards/beta_alanine/nmr/bmse000159/spectra_png/1H/00.png "Spectral image" ? bmse000159 1 3 standards/beta_alanine/nmr/bmse000159/spectra_png/1H/01.png "Spectral image" ? bmse000159 1 4 standards/beta_alanine/nmr/bmse000159/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000159 1 4 standards/beta_alanine/nmr/bmse000159/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000159 1 4 standards/beta_alanine/nmr/bmse000159/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000159 1 5 standards/beta_alanine/nmr/bmse000159/13C/* "Time-domain (raw spectral data)" ? bmse000159 1 5 standards/beta_alanine/nmr/bmse000159/spectra_png/13C/00.png "Spectral image" ? bmse000159 1 5 standards/beta_alanine/nmr/bmse000159/spectra_png/13C/01.png "Spectral image" ? bmse000159 1 6 standards/beta_alanine/nmr/bmse000159/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000159 1 6 standards/beta_alanine/nmr/bmse000159/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000159 1 7 standards/beta_alanine/nmr/bmse000159/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000159 1 7 standards/beta_alanine/nmr/bmse000159/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000159 1 7 standards/beta_alanine/nmr/bmse000159/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000159 1 8 standards/beta_alanine/nmr/bmse000159/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000159 1 8 standards/beta_alanine/nmr/bmse000159/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000159 1 8 standards/beta_alanine/nmr/bmse000159/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000159 1 9 standards/beta_alanine/nmr/bmse000159/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000159 1 9 standards/beta_alanine/nmr/bmse000159/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000159 1 9 standards/beta_alanine/nmr/bmse000159/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000159 1 10 standards/beta_alanine/nmr/bmse000159/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000159 1 10 standards/beta_alanine/nmr/bmse000159/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000159 1 10 standards/beta_alanine/nmr/bmse000159/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000159 1 11 standards/beta_alanine/nmr/bmse000159/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000159 1 11 standards/beta_alanine/nmr/bmse000159/spectra_png/1H_13C_HSQC_SW_small/ "Spectral image" ? bmse000159 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 bmse000159 _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 ? ? ? bmse000159 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000159 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 bmse000159 _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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 bmse000159 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000159 1 3 "1D 1H" 1 $sample_1 bmse000159 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000159 1 5 "1D 13C" 1 $sample_1 bmse000159 1 6 "1D DEPT90" 1 $sample_1 bmse000159 1 7 "1D DEPT135" 1 $sample_1 bmse000159 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000159 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000159 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000159 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000159 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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 181.156 ? ? 1 ? ? ? C1 ? bmse000159 1 2 1 1 1 C2 C 13 36.292 ? ? 1 ? ? ? C2 ? bmse000159 1 3 1 1 1 C6 C 13 39.233 ? ? 1 ? ? ? C6 ? bmse000159 1 4 1 1 1 H7 H 1 2.543 ? ? 1 ? ? ? H7 ? bmse000159 1 5 1 1 1 H8 H 1 2.543 ? ? 1 ? ? ? H8 ? bmse000159 1 6 1 1 1 H12 H 1 3.163 ? ? 1 ? ? ? H12 ? bmse000159 1 7 1 1 1 H13 H 1 3.163 ? ? 1 ? ? ? H13 ? bmse000159 1 stop_ save_ 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 bmse000159 _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 _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" ? 6493.50649350649 ? ? bmse000159 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 1 $software_1 ? ? bmse000159 1 2 $software_2 ? ? bmse000159 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000159 1 2 ? ? bmse000159 1 3 ? ? bmse000159 1 4 ? ? bmse000159 1 5 ? ? bmse000159 1 6 ? ? bmse000159 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.26 ? Height bmse000159 1 2 0.55 ? Height bmse000159 1 3 0.28 ? Height bmse000159 1 4 0.27 ? Height bmse000159 1 5 0.51 ? Height bmse000159 1 6 0.24 ? Height bmse000159 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 3.1731 ? bmse000159 1 2 1 3.1596 ? bmse000159 1 3 1 3.1462 ? bmse000159 1 4 1 2.5579 ? bmse000159 1 5 1 2.5445 ? bmse000159 1 6 1 2.5310 ? bmse000159 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 bmse000159 _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 _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" ? 6493.50649350649 ? ? bmse000159 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 ? ? bmse000159 2 2 $software_2 ? ? bmse000159 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000159 2 2 ? ? bmse000159 2 3 ? ? bmse000159 2 4 ? ? bmse000159 2 5 ? ? bmse000159 2 6 ? ? bmse000159 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 4.36 ? Height bmse000159 2 2 9.22 ? Height bmse000159 2 3 4.74 ? Height bmse000159 2 4 4.30 ? Height bmse000159 2 5 8.38 ? Height bmse000159 2 6 3.99 ? Height bmse000159 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 3.1719 ? bmse000159 2 2 1 3.1585 ? bmse000159 2 3 1 3.1450 ? bmse000159 2 4 1 2.5568 ? bmse000159 2 5 1 2.5434 ? bmse000159 2 6 1 2.5299 ? bmse000159 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 bmse000159 _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 _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" ? 6493.50649350649 ? ? bmse000159 3 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 ? ? bmse000159 3 2 $software_2 ? ? bmse000159 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000159 3 2 ? ? bmse000159 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000159 3 2 1 0.5 integration bmse000159 3 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.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.163 ? ? ? t bmse000159 3 2 1 2.543 ? ? ? t bmse000159 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 3.163 ? ? ? 1 1 1 1 H12 ? bmse000159 3 1 1 ? ? 3.163 ? ? ? 1 1 1 1 H13 ? bmse000159 3 2 1 ? ? 2.543 ? ? ? 1 1 1 1 H7 ? bmse000159 3 2 1 ? ? 2.543 ? ? ? 1 1 1 1 H8 ? bmse000159 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000159 3 2 ? ? bmse000159 3 3 ? ? bmse000159 3 4 ? ? bmse000159 3 5 ? ? bmse000159 3 6 ? ? bmse000159 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 73231352 ? Height bmse000159 3 2 152188416 ? Height bmse000159 3 3 87355096 ? Height bmse000159 3 4 74596160 ? Height bmse000159 3 5 140364688 ? Height bmse000159 3 6 73323872 ? Height bmse000159 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 3.176 ? bmse000159 3 2 1 3.162 ? bmse000159 3 3 1 3.149 ? bmse000159 3 4 1 2.555 ? bmse000159 3 5 1 2.542 ? bmse000159 3 6 1 2.528 ? bmse000159 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 bmse000159 _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 _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" ? 29761.9047619048 ? ? bmse000159 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 1 $software_1 ? ? bmse000159 4 2 $software_2 ? ? bmse000159 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000159 4 2 ? ? bmse000159 4 3 ? ? bmse000159 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 181.156 ? ? ? ? bmse000159 4 2 1 39.233 ? ? ? ? bmse000159 4 3 1 36.292 ? ? ? ? bmse000159 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 181.156 ? ? ? 1 1 1 1 C1 ? bmse000159 4 2 1 ? ? 39.233 ? ? ? 1 1 1 1 C6 ? bmse000159 4 3 1 ? ? 36.292 ? ? ? 1 1 1 1 C2 ? bmse000159 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000159 4 2 ? ? bmse000159 4 3 ? ? bmse000159 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 90792112 ? Height bmse000159 4 2 234438368 ? Height bmse000159 4 3 350473888 ? Height bmse000159 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 181.177 ? bmse000159 4 2 1 39.253 ? bmse000159 4 3 1 36.310 ? bmse000159 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 bmse000159 _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 7 _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" ? 29761.9047619048 ? ? bmse000159 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 1 $software_1 ? ? bmse000159 5 2 $software_2 ? ? bmse000159 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000159 5 2 ? ? bmse000159 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.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 39.234 ? negative ? ? bmse000159 5 2 1 36.292 ? negative ? ? bmse000159 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 39.234 ? ? ? 1 1 1 1 C6 ? bmse000159 5 2 1 ? ? 36.292 ? ? ? 1 1 1 1 C2 ? bmse000159 5 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 bmse000159 _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 8 _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" ? 6493.50649350649 ? ? bmse000159 6 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000159 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 ? ? bmse000159 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000159 6 2 ? ? bmse000159 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.169 ? ? ? 1JCH bmse000159 6 1 2 39.284 ? ? ? 1JCH bmse000159 6 2 1 2.548 ? ? ? 1JCH bmse000159 6 2 2 36.312 ? ? ? 1JCH bmse000159 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 3.169 ? ? ? 1 1 1 1 H12 ? bmse000159 6 1 1 ? ? 3.169 ? ? ? 1 1 1 1 H13 ? bmse000159 6 1 2 ? ? 39.284 ? ? ? 1 1 1 1 C6 ? bmse000159 6 2 1 ? ? 2.548 ? ? ? 1 1 1 1 H7 ? bmse000159 6 2 1 ? ? 2.548 ? ? ? 1 1 1 1 H8 ? bmse000159 6 2 2 ? ? 36.312 ? ? ? 1 1 1 1 C2 ? bmse000159 6 stop_ save_