data_bmse000076 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000076 _Entry.Title citrate _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 citrate 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. ? ? bmse000076 2 Mark Anderson M. E. ? bmse000076 3 John Markley J. L. ? bmse000076 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 bmse000076 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000076 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 6 bmse000076 "1H chemical shifts" 4 bmse000076 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" bmse000076 2 2006-12-13 2006-12-13 update Author "Assignments provided by Brendan Hodis of MMC" bmse000076 3 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000076 4 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000076 5 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000076 6 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000076 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000076 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000076 9 2008-11-11 2008-11-11 update BMRB "corrected experiment IDs for some spectral peak lists" bmse000076 10 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000076 11 2010-11-05 2010-11-05 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000076 12 2010-11-05 2010-11-05 update BMRB "Replaced spectral data with new data and images" bmse000076 13 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000076 14 2010-11-22 2010-11-22 update Author "Assignments, 13C transition lists, 1Hp5 transition lists, 1H transition lists by Francisca Jofre" bmse000076 15 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000076 16 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000076 17 2011-07-07 2011-07-07 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000076 18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000076 19 2011-09-28 2011-09-28 update BMRB "Fixed name, sample, and/or conditions in spectral peaks" bmse000076 20 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from citrate for database consistency" bmse000076 21 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000076 22 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000076 23 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000076 24 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000076 25 2012-07-26 2012-07-26 update BMRB "Added HSQC with short sweep widths to experiment list" bmse000076 26 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000076 27 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164922 to database loop" bmse000076 28 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000076 29 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000076 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000076 _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. ? bmse000076 1 2 T. Barrett T. ? ? bmse000076 1 3 D. Benson D. A. ? bmse000076 1 4 S. Bryant S. H. ? bmse000076 1 5 K. Canese K. ? ? bmse000076 1 6 V. Chetvenin V. ? ? bmse000076 1 7 D. Church D. M. ? bmse000076 1 8 M. DiCuccio M. ? ? bmse000076 1 9 R. Edgar R. ? ? bmse000076 1 10 S. Federhen S. ? ? bmse000076 1 11 L. Geer L. Y. ? bmse000076 1 12 W. Helmberg W. ? ? bmse000076 1 13 Y. Kapustin Y. ? ? bmse000076 1 14 D. Kenton D. L. ? bmse000076 1 15 O. Khovayko O. ? ? bmse000076 1 16 D. Lipman D. J. ? bmse000076 1 17 T. Madden T. L. ? bmse000076 1 18 D. Maglott D. R. ? bmse000076 1 19 J. Ostell J. ? ? bmse000076 1 20 K. Pruitt K. D. ? bmse000076 1 21 G. Schuler G. D. ? bmse000076 1 22 L. Schriml L. M. ? bmse000076 1 23 E. Sequeira E. ? ? bmse000076 1 24 S. Sherry S. T. ? bmse000076 1 25 K. Sirotkin K. ? ? bmse000076 1 26 A. Souvorov A. ? ? bmse000076 1 27 G. Starchenko G. ? ? bmse000076 1 28 T. Suzek T. O. ? bmse000076 1 29 R. Tatusov R. ? ? bmse000076 1 30 T. Tatusova T. A. ? bmse000076 1 31 L. Bagner L. ? ? bmse000076 1 32 E. Yaschenko E. ? ? bmse000076 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000076 _Assembly.ID 1 _Assembly.Name Citrate _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 citrate 1 $citrate yes native no no . . . bmse000076 1 stop_ save_ save_citrate _Entity.Sf_category entity _Entity.Sf_framecode citrate _Entity.Entry_ID bmse000076 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name citrate _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 bmse000076 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 bmse000076 _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 $citrate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000076 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 bmse000076 _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 $citrate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000076 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000076 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Citrate _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) ; _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 H8 O7' _Chem_comp.Formula_weight 192.1235200000 _Chem_comp.Formula_mono_iso_wt_nat 192.027002611 _Chem_comp.Formula_mono_iso_wt_13C 198.047131638 _Chem_comp.Formula_mono_iso_wt_15N 192.027002611 _Chem_comp.Formula_mono_iso_wt_13C_15N 198.047131638 _Chem_comp.Image_file_name standards/citrate/lit/3458.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/citrate/lit/3458.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 "2-Hydroxy-1,2,3-propanetricarboxylic acid" synonym bmse000076 1 Chemfill synonym bmse000076 1 "2-Hydroxytricarballylic acid" synonym bmse000076 1 "3-Carboxy-3-hydroxypentane-1,5-dioic acid" synonym bmse000076 1 "Kyselina 2-hydroxy-1,2,3-propantrikarbonova [Czech]" synonym bmse000076 1 "Hydrocerol A" synonym bmse000076 1 "1,2,3-Propanetricarboxylic acid, 2-hydroxy-" synonym bmse000076 1 K-Lyte synonym bmse000076 1 "Anhydrous citric acid" synonym bmse000076 1 "F 0001 (polycarboxylic acid)" synonym bmse000076 1 K-Lyte/Cl synonym bmse000076 1 "Kyselina citronova [Czech]" synonym bmse000076 1 Citretten synonym bmse000076 1 "Citric acid, anhydrous" synonym bmse000076 1 "CITRIC ACID" synonym bmse000076 1 "K-Lyte DS" synonym bmse000076 1 Aciletten synonym bmse000076 1 "2-Hydroxypropanetricarboxylic acid" synonym bmse000076 1 Citro synonym bmse000076 1 "Citric acid" synonym bmse000076 1 Citrate synonym bmse000076 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID "2-hydroxypropane-1,2,3-tricarboxylic acid" IUPAC bmse000076 1 "citric acid" IUPAC_TRADITIONAL bmse000076 1 "citric acid" IUPAC_CAS bmse000076 1 "citric acid" IUPAC_OPENEYE bmse000076 1 "2-hydroxypropane-1,2,3-tricarboxylic acid" IUPAC_SYSTEMATIC bmse000076 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(C(=O)O)C(CC(=O)O)(C(=O)O)O bmse000076 1 canonical C(C(=O)O)C(CC(=O)O)(C(=O)O)O bmse000076 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 -0.6345 bmse000076 1 C2 C ? ? ? ? 3.7690 0.7315 bmse000076 1 C3 C ? ? ? ? 3.4030 -1.6345 bmse000076 1 C4 C ? ? ? ? 2.7690 0.7315 bmse000076 1 C5 C ? ? ? ? 5.1350 0.3655 bmse000076 1 C6 C ? ? ? ? 4.2690 -0.1345 bmse000076 1 O7 O ? ? ? ? 2.5369 -2.1345 bmse000076 1 O8 O ? ? ? ? 2.2690 1.5976 bmse000076 1 O9 O ? ? ? ? 6.0010 -0.1345 bmse000076 1 O10 O ? ? ? ? 4.7690 -1.0005 bmse000076 1 O11 O ? ? ? ? 4.2690 -2.1345 bmse000076 1 O12 O ? ? ? ? 2.2690 -0.1345 bmse000076 1 O13 O ? ? ? ? 5.1350 1.3655 bmse000076 1 H14 H ? ? ? ? 3.1909 -0.0519 bmse000076 1 H15 H ? ? ? ? 2.7924 -0.7422 bmse000076 1 H16 H ? ? ? ? 4.3516 0.9436 bmse000076 1 H17 H ? ? ? ? 3.6613 1.3421 bmse000076 1 H18 H ? ? ? ? 2.0000 -1.8245 bmse000076 1 H19 H ? ? ? ? 2.5790 2.1345 bmse000076 1 H20 H ? ? ? ? 6.5380 0.1755 bmse000076 1 H21 H ? ? ? ? 4.4590 -1.5375 bmse000076 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 bmse000076 1 C2 C2 BMRB bmse000076 1 C3 C3 BMRB bmse000076 1 C4 C4 BMRB bmse000076 1 C5 C5 BMRB bmse000076 1 C6 C6 BMRB bmse000076 1 O7 O7 BMRB bmse000076 1 O8 O8 BMRB bmse000076 1 O9 O9 BMRB bmse000076 1 O10 O10 BMRB bmse000076 1 O11 O11 BMRB bmse000076 1 O12 O12 BMRB bmse000076 1 O13 O13 BMRB bmse000076 1 H14 H14 BMRB bmse000076 1 H15 H15 BMRB bmse000076 1 H16 H16 BMRB bmse000076 1 H17 H17 BMRB bmse000076 1 H18 H18 BMRB bmse000076 1 H19 H19 BMRB bmse000076 1 H20 H20 BMRB bmse000076 1 H21 H21 BMRB bmse000076 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 C3 ? bmse000076 1 2 covalent SING C1 C6 ? bmse000076 1 3 covalent SING C1 H14 ? bmse000076 1 4 covalent SING C1 H15 ? bmse000076 1 5 covalent SING C2 C4 ? bmse000076 1 6 covalent SING C2 C6 ? bmse000076 1 7 covalent SING C2 H16 ? bmse000076 1 8 covalent SING C2 H17 ? bmse000076 1 9 covalent SING C3 O7 ? bmse000076 1 10 covalent DOUB C3 O11 ? bmse000076 1 11 covalent SING C4 O8 ? bmse000076 1 12 covalent DOUB C4 O12 ? bmse000076 1 13 covalent SING C5 C6 ? bmse000076 1 14 covalent SING C5 O9 ? bmse000076 1 15 covalent DOUB C5 O13 ? bmse000076 1 16 covalent SING C6 O10 ? bmse000076 1 17 covalent SING O7 H18 ? bmse000076 1 18 covalent SING O8 H19 ? bmse000076 1 19 covalent SING O9 H20 ? bmse000076 1 20 covalent SING O10 H21 ? bmse000076 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 85164922 sid ? Citrate ? "matching entry" ? bmse000076 1 no PubChem 149469 sid ? Citrate ? "matching entry" ? bmse000076 1 no PubChem 311 cid ? Citrate ? "matching entry" ? bmse000076 1 no PubChem 3458 sid ? Citrate ? "matching entry" ? bmse000076 1 no KEGG C00158 "compound ID" ? Citrate ? "matching entry" ? bmse000076 1 no "CAS Registry" 12262-73-6 "registry number" ? Citrate ? "matching entry" ? bmse000076 1 no "CAS Registry" 245654-34-6 "registry number" ? Citrate ? "matching entry" ? bmse000076 1 no "CAS Registry" 43136-35-2 "registry number" ? Citrate ? "matching entry" ? bmse000076 1 no "CAS Registry" 77-92-9 "registry number" ? Citrate ? "matching entry" ? bmse000076 1 no CHEBI 30769 ? ? Citrate ? "matching entry" ? bmse000076 1 no "FEMA Number" 2306 ? ? Citrate ? "matching entry" ? bmse000076 1 no EINECS 201-069-1 ? ? Citrate ? "matching entry" ? bmse000076 1 no "Beilstein Handbook Reference" 4-03-00-01272 ? ? Citrate ? "matching entry" ? bmse000076 1 no HSDB 911 ? ? Citrate ? "matching entry" ? bmse000076 1 no NSC 30279 ? ? Citrate ? "matching entry" ? bmse000076 1 no CCRIS 3292 ? ? Citrate ? "matching entry" ? bmse000076 1 no "FEMA No." 2306 ? ? Citrate ? "matching entry" ? bmse000076 1 no PDB CIT "Chemical Component" ? Citrate ? "matching entry" ? bmse000076 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 bmse000076 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000076 _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 Citrate "natural abundance" 1 $citrate ? Solute 100 ? ? mM ? sigma/aldrich Citrate ? bmse000076 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000076 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000076 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000076 1 5 DSS ? ? ? ? Reference 500 ? ? uM ? ? ? ? bmse000076 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000076 _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 Citrate "natural abundance" 1 $citrate ? Solute 0.5 ? ? mM ? sigma/aldrich Citrate ? bmse000076 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000076 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000076 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000076 2 5 DSS ? ? ? ? Reference 2.5 ? ? uM ? ? ? ? bmse000076 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000076 _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 Citrate "natural abundance" 1 $citrate ? Solute 2.0 ? ? mM ? sigma/aldrich Citrate ? bmse000076 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000076 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000076 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000076 3 5 DSS ? ? ? ? Reference 10 ? ? uM ? ? ? ? bmse000076 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 bmse000076 _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 bmse000076 1 temperature 298 ? K bmse000076 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000076 _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" ? ? bmse000076 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000076 1 Processing bmse000076 1 "Data analysis" bmse000076 1 "Peak picking" bmse000076 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000076 _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." ? ? bmse000076 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000076 2 "Peak picking" bmse000076 2 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000076 _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 bmse000076 _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 ? ? bmse000076 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000076 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000076 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000076 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000076 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000076 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000076 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000076 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000076 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000076 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000076 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/citrate/nmr/bmse000076/1H.5/* "Time-domain (raw spectral data)" ? bmse000076 1 1 standards/citrate/nmr/bmse000076/spectra_png/1H.5/00.png "Spectral image" ? bmse000076 1 1 standards/citrate/nmr/bmse000076/spectra_png/1H.5/01.png "Spectral image" ? bmse000076 1 2 standards/citrate/nmr/bmse000076/1H_2/* "Time-domain (raw spectral data)" ? bmse000076 1 2 standards/citrate/nmr/bmse000076/spectra_png/1H_2/00.png "Spectral image" ? bmse000076 1 2 standards/citrate/nmr/bmse000076/spectra_png/1H_2/01.png "Spectral image" ? bmse000076 1 3 standards/citrate/nmr/bmse000076/1H/* "Time-domain (raw spectral data)" ? bmse000076 1 3 standards/citrate/nmr/bmse000076/spectra_png/1H/00.png "Spectral image" ? bmse000076 1 3 standards/citrate/nmr/bmse000076/spectra_png/1H/01.png "Spectral image" ? bmse000076 1 4 standards/citrate/nmr/bmse000076/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000076 1 4 standards/citrate/nmr/bmse000076/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000076 1 4 standards/citrate/nmr/bmse000076/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000076 1 5 standards/citrate/nmr/bmse000076/13C/* "Time-domain (raw spectral data)" ? bmse000076 1 5 standards/citrate/nmr/bmse000076/spectra_png/13C/00.png "Spectral image" ? bmse000076 1 5 standards/citrate/nmr/bmse000076/spectra_png/13C/01.png "Spectral image" ? bmse000076 1 6 standards/citrate/nmr/bmse000076/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000076 1 6 standards/citrate/nmr/bmse000076/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000076 1 7 standards/citrate/nmr/bmse000076/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000076 1 7 standards/citrate/nmr/bmse000076/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000076 1 7 standards/citrate/nmr/bmse000076/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000076 1 8 standards/citrate/nmr/bmse000076/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000076 1 8 standards/citrate/nmr/bmse000076/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000076 1 8 standards/citrate/nmr/bmse000076/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000076 1 9 standards/citrate/nmr/bmse000076/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000076 1 9 standards/citrate/nmr/bmse000076/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000076 1 9 standards/citrate/nmr/bmse000076/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000076 1 10 standards/citrate/nmr/bmse000076/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000076 1 10 standards/citrate/nmr/bmse000076/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000076 1 10 standards/citrate/nmr/bmse000076/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000076 1 11 standards/citrate/nmr/bmse000076/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000076 1 11 standards/citrate/nmr/bmse000076/spectra_png/1H_13C_HSQC_SW_small/ "Spectral image" ? bmse000076 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 bmse000076 _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 ? ? ? bmse000076 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000076 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 bmse000076 _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 bmse000076 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000076 1 3 "1D 1H" 1 $sample_1 bmse000076 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000076 1 5 "1D 13C" 1 $sample_1 bmse000076 1 6 "1D DEPT90" 1 $sample_1 bmse000076 1 7 "1D DEPT135" 1 $sample_1 bmse000076 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000076 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000076 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000076 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 ? ? bmse000076 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 48.446 ? ? 1 ? ? ? C1 ? bmse000076 1 2 1 1 1 C2 C 13 48.446 ? ? 1 ? ? ? C2 ? bmse000076 1 3 1 1 1 C3 C 13 182.021 ? ? 1 ? ? ? C3 ? bmse000076 1 4 1 1 1 C4 C 13 182.021 ? ? 1 ? ? ? C4 ? bmse000076 1 5 1 1 1 C5 C 13 184.740 ? ? 1 ? ? ? C5 ? bmse000076 1 6 1 1 1 C6 C 13 77.963 ? ? 1 ? ? ? C6 ? bmse000076 1 7 1 1 1 H14 H 1 2.579 ? ? 1 ? ? ? H14 ? bmse000076 1 8 1 1 1 H15 H 1 2.579 ? ? 1 ? ? ? H15 ? bmse000076 1 9 1 1 1 H16 H 1 2.579 ? ? 1 ? ? ? H16 ? bmse000076 1 10 1 1 1 H17 H 1 2.579 ? ? 1 ? ? ? H17 ? bmse000076 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 bmse000076 _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 ? ? bmse000076 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 ? ? bmse000076 1 2 $software_2 ? ? bmse000076 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 ? ? bmse000076 1 2 ? ? bmse000076 1 3 ? ? bmse000076 1 4 ? ? bmse000076 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 0.17 ? Height bmse000076 1 2 0.27 ? Height bmse000076 1 3 0.29 ? Height bmse000076 1 4 0.18 ? Height bmse000076 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 2.6589 ? bmse000076 1 2 1 2.6286 ? bmse000076 1 3 1 2.5389 ? bmse000076 1 4 1 2.5086 ? bmse000076 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 bmse000076 _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 ? ? bmse000076 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 ? ? bmse000076 2 2 $software_2 ? ? bmse000076 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 ? ? bmse000076 2 2 ? ? bmse000076 2 3 ? ? bmse000076 2 4 ? ? bmse000076 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 1.15 ? Height bmse000076 2 2 1.85 ? Height bmse000076 2 3 1.85 ? Height bmse000076 2 4 1.14 ? Height bmse000076 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 2.6587 ? bmse000076 2 2 1 2.6285 ? bmse000076 2 3 1 2.5394 ? bmse000076 2 4 1 2.5092 ? bmse000076 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 bmse000076 _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 ? ? bmse000076 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 ? ? bmse000076 3 2 $software_2 ? ? bmse000076 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000076 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 bmse000076 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 2.579 ? ? ? dd bmse000076 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 ? ? 2.579 ? ? ? 1 1 1 1 H14 ? bmse000076 3 1 1 ? ? 2.579 ? ? ? 1 1 1 1 H15 ? bmse000076 3 1 1 ? ? 2.579 ? ? ? 1 1 1 1 H16 ? bmse000076 3 1 1 ? ? 2.579 ? ? ? 1 1 1 1 H17 ? bmse000076 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 ? ? bmse000076 3 2 ? ? bmse000076 3 3 ? ? bmse000076 3 4 ? ? bmse000076 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 93234384 ? Height bmse000076 3 2 148972640 ? Height bmse000076 3 3 148022512 ? Height bmse000076 3 4 92800056 ? Height bmse000076 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 2.658 ? bmse000076 3 2 1 2.628 ? bmse000076 3 3 1 2.535 ? bmse000076 3 4 1 2.504 ? bmse000076 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 bmse000076 _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 ? ? bmse000076 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 ? ? bmse000076 4 2 $software_2 ? ? bmse000076 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000076 4 2 ? ? bmse000076 4 3 ? ? bmse000076 4 4 ? ? bmse000076 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 1 184.740 ? ? ? ? bmse000076 4 2 1 182.021 ? ? ? ? bmse000076 4 3 1 77.963 ? ? ? ? bmse000076 4 4 1 48.446 ? ? ? ? bmse000076 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 ? ? 184.740 ? ? ? 1 1 1 1 C5 ? bmse000076 4 2 1 ? ? 182.021 ? ? ? 1 1 1 1 C3 ? bmse000076 4 2 1 ? ? 182.021 ? ? ? 1 1 1 1 C4 ? bmse000076 4 3 1 ? ? 77.963 ? ? ? 1 1 1 1 C6 ? bmse000076 4 4 1 ? ? 48.446 ? ? ? 1 1 1 1 C1 ? bmse000076 4 4 1 ? ? 48.446 ? ? ? 1 1 1 1 C2 ? bmse000076 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 ? ? bmse000076 4 2 ? ? bmse000076 4 3 ? ? bmse000076 4 4 ? ? bmse000076 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 67541968 ? Height bmse000076 4 2 180791008 ? Height bmse000076 4 3 110115320 ? Height bmse000076 4 4 317109344 ? Height bmse000076 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 1 184.764 ? bmse000076 4 2 1 182.044 ? bmse000076 4 3 1 77.977 ? bmse000076 4 4 1 48.465 ? bmse000076 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 bmse000076 _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 ? ? bmse000076 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 ? ? bmse000076 5 2 $software_2 ? ? bmse000076 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000076 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 48.446 ? negative ? ? bmse000076 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 ? ? 48.446 ? ? ? 1 1 1 1 C1 ? bmse000076 5 1 1 ? ? 48.446 ? ? ? 1 1 1 1 C2 ? bmse000076 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 bmse000076 _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 ? ? bmse000076 6 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000076 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 ? ? bmse000076 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000076 6 2 ? ? bmse000076 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 2.661 ? ? ? 1JCH bmse000076 6 1 2 48.461 ? ? ? 1JCH bmse000076 6 2 1 2.531 ? ? ? 1JCH bmse000076 6 2 2 48.443 ? ? ? 1JCH bmse000076 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 ? ? 2.661 ? ? ? 1 1 1 1 H14 ? bmse000076 6 1 1 ? ? 2.661 ? ? ? 1 1 1 1 H15 ? bmse000076 6 1 1 ? ? 2.661 ? ? ? 1 1 1 1 H16 ? bmse000076 6 1 1 ? ? 2.661 ? ? ? 1 1 1 1 H17 ? bmse000076 6 1 2 ? ? 48.461 ? ? ? 1 1 1 1 C1 ? bmse000076 6 1 2 ? ? 48.461 ? ? ? 1 1 1 1 C2 ? bmse000076 6 2 1 ? ? 2.531 ? ? ? 1 1 1 1 H14 ? bmse000076 6 2 1 ? ? 2.531 ? ? ? 1 1 1 1 H15 ? bmse000076 6 2 1 ? ? 2.531 ? ? ? 1 1 1 1 H16 ? bmse000076 6 2 1 ? ? 2.531 ? ? ? 1 1 1 1 H17 ? bmse000076 6 2 2 ? ? 48.443 ? ? ? 1 1 1 1 C1 ? bmse000076 6 2 2 ? ? 48.443 ? ? ? 1 1 1 1 C2 ? bmse000076 6 stop_ save_