data_bmse000198 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000198 _Entry.Title 6_phosphogluconic_acid _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 6_phosphogluconic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000198 2 Ian Lewis ? ? bmse000198 3 Gareth Westler ? ? bmse000198 4 Mark Anderson E. ? bmse000198 5 John Markley L. ? bmse000198 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 bmse000198 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" bmse000198 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000198 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000198 4 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000198 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000198 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000198 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000198 8 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000198 9 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000198 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000198 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000198 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000198 13 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000198 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000198 15 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000198 16 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000198 17 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000198 18 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165016 to database loop" bmse000198 19 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000198 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000198 _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. ? bmse000198 1 2 T. Barrett T. ? ? bmse000198 1 3 D. Benson D. A. ? bmse000198 1 4 S. Bryant S. H. ? bmse000198 1 5 K. Canese K. ? ? bmse000198 1 6 V. Chetvenin V. ? ? bmse000198 1 7 D. Church D. M. ? bmse000198 1 8 M. DiCuccio M. ? ? bmse000198 1 9 R. Edgar R. ? ? bmse000198 1 10 S. Federhen S. ? ? bmse000198 1 11 L. Geer L. Y. ? bmse000198 1 12 W. Helmberg W. ? ? bmse000198 1 13 Y. Kapustin Y. ? ? bmse000198 1 14 D. Kenton D. L. ? bmse000198 1 15 O. Khovayko O. ? ? bmse000198 1 16 D. Lipman D. J. ? bmse000198 1 17 T. Madden T. L. ? bmse000198 1 18 D. Maglott D. R. ? bmse000198 1 19 J. Ostell J. ? ? bmse000198 1 20 K. Pruitt K. D. ? bmse000198 1 21 G. Schuler G. D. ? bmse000198 1 22 L. Schriml L. M. ? bmse000198 1 23 E. Sequeira E. ? ? bmse000198 1 24 S. Sherry S. T. ? bmse000198 1 25 K. Sirotkin K. ? ? bmse000198 1 26 A. Souvorov A. ? ? bmse000198 1 27 G. Starchenko G. ? ? bmse000198 1 28 T. Suzek T. O. ? bmse000198 1 29 R. Tatusov R. ? ? bmse000198 1 30 T. Tatusova T. A. ? bmse000198 1 31 L. Bagner L. ? ? bmse000198 1 32 E. Yaschenko E. ? ? bmse000198 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000198 _Assembly.ID 1 _Assembly.Name '6-Phosphogluconic acid' _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 6_phosphogluconic_acid 1 $6_phosphogluconic_acid yes native no no . . . bmse000198 1 stop_ save_ save_6_phosphogluconic_acid _Entity.Sf_category entity _Entity.Sf_framecode 6_phosphogluconic_acid _Entity.Entry_ID bmse000198 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name '6-Phosphogluconic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000198 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 bmse000198 _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 $6_phosphogluconic_acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000198 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 bmse000198 _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 $6_phosphogluconic_acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000198 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000198 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '6-Phosphogluconic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 ; _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 H13 O10 P' _Chem_comp.Formula_weight 276.1351810000 _Chem_comp.Formula_mono_iso_wt_nat 276.024633148 _Chem_comp.Formula_mono_iso_wt_13C 282.044762175 _Chem_comp.Formula_mono_iso_wt_15N 276.024633148 _Chem_comp.Formula_mono_iso_wt_13C_15N 282.044762175 _Chem_comp.Image_file_name standards/6_phosphogluconic_acid/lit/3638.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/6_phosphogluconic_acid/lit/3638.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 "D-Gluconic acid 6-(dihydrogen phosphate)" synonym bmse000198 1 6-Phospho-D-gluconate synonym bmse000198 1 6-Phosphogluconate synonym bmse000198 1 "Gluconic acid-6-phosphate" synonym bmse000198 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 "(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid" IUPAC bmse000198 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O bmse000198 1 canonical C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O bmse000198 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 -0.2500 bmse000198 1 C2 C ? ? ? ? 4.2690 0.2500 bmse000198 1 C3 C ? ? ? ? 5.1350 -0.2500 bmse000198 1 C4 C ? ? ? ? 6.0010 0.2500 bmse000198 1 C5 C ? ? ? ? 6.8671 -0.2500 bmse000198 1 C6 C ? ? ? ? 7.7331 0.2500 bmse000198 1 O7 O ? ? ? ? 2.5369 0.2500 bmse000198 1 O8 O ? ? ? ? 3.4030 -1.2500 bmse000198 1 O9 O ? ? ? ? 4.2690 1.2500 bmse000198 1 O10 O ? ? ? ? 5.1350 -1.2500 bmse000198 1 O11 O ? ? ? ? 6.0010 1.2500 bmse000198 1 O12 O ? ? ? ? 6.8671 -1.2500 bmse000198 1 O13 O ? ? ? ? 8.5991 -0.2500 bmse000198 1 P14 P ? ? ? ? 9.4651 0.2500 bmse000198 1 O15 O ? ? ? ? 8.9651 1.1160 bmse000198 1 O16 O ? ? ? ? 10.3312 0.7500 bmse000198 1 O17 O ? ? ? ? 9.9651 -0.6160 bmse000198 1 H18 H ? ? ? ? 4.8059 0.5600 bmse000198 1 H19 H ? ? ? ? 5.6719 -0.5600 bmse000198 1 H20 H ? ? ? ? 6.5380 0.5600 bmse000198 1 H21 H ? ? ? ? 6.3301 -0.5600 bmse000198 1 H22 H ? ? ? ? 8.1316 0.7249 bmse000198 1 H23 H ? ? ? ? 7.3346 0.7249 bmse000198 1 H24 H ? ? ? ? 2.0000 -0.0600 bmse000198 1 H25 H ? ? ? ? 3.7321 1.5600 bmse000198 1 H26 H ? ? ? ? 4.5981 -1.5600 bmse000198 1 H27 H ? ? ? ? 6.5380 1.5600 bmse000198 1 H28 H ? ? ? ? 7.4040 -1.5600 bmse000198 1 H29 H ? ? ? ? 10.8681 0.4400 bmse000198 1 H30 H ? ? ? ? 9.6551 -1.1530 bmse000198 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 bmse000198 1 C2 C2 BMRB bmse000198 1 C3 C3 BMRB bmse000198 1 C4 C4 BMRB bmse000198 1 C5 C5 BMRB bmse000198 1 C6 C6 BMRB bmse000198 1 O7 O7 BMRB bmse000198 1 O8 O8 BMRB bmse000198 1 O9 O9 BMRB bmse000198 1 O10 O10 BMRB bmse000198 1 O11 O11 BMRB bmse000198 1 O12 O12 BMRB bmse000198 1 O13 O13 BMRB bmse000198 1 P14 P14 BMRB bmse000198 1 O15 O15 BMRB bmse000198 1 O16 O16 BMRB bmse000198 1 O17 O17 BMRB bmse000198 1 H18 H18 BMRB bmse000198 1 H19 H19 BMRB bmse000198 1 H20 H20 BMRB bmse000198 1 H21 H21 BMRB bmse000198 1 H22 H22 BMRB bmse000198 1 H23 H23 BMRB bmse000198 1 H24 H24 BMRB bmse000198 1 H25 H25 BMRB bmse000198 1 H26 H26 BMRB bmse000198 1 H27 H27 BMRB bmse000198 1 H28 H28 BMRB bmse000198 1 H29 H29 BMRB bmse000198 1 H30 H30 BMRB bmse000198 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 ? bmse000198 1 2 covalent SING C1 O7 ? bmse000198 1 3 covalent DOUB C1 O8 ? bmse000198 1 4 covalent SING C2 C3 ? bmse000198 1 5 covalent SING C2 O9 ? bmse000198 1 6 covalent SING C2 H18 ? bmse000198 1 7 covalent SING C3 C4 ? bmse000198 1 8 covalent SING C3 O10 ? bmse000198 1 9 covalent SING C3 H19 ? bmse000198 1 10 covalent SING C4 C5 ? bmse000198 1 11 covalent SING C4 O11 ? bmse000198 1 12 covalent SING C4 H20 ? bmse000198 1 13 covalent SING C5 C6 ? bmse000198 1 14 covalent SING C5 O12 ? bmse000198 1 15 covalent SING C5 H21 ? bmse000198 1 16 covalent SING C6 O13 ? bmse000198 1 17 covalent SING C6 H22 ? bmse000198 1 18 covalent SING C6 H23 ? bmse000198 1 19 covalent SING O7 H24 ? bmse000198 1 20 covalent SING O9 H25 ? bmse000198 1 21 covalent SING O10 H26 ? bmse000198 1 22 covalent SING O11 H27 ? bmse000198 1 23 covalent SING O12 H28 ? bmse000198 1 24 covalent SING O13 P14 ? bmse000198 1 25 covalent DOUB P14 O15 ? bmse000198 1 26 covalent SING P14 O16 ? bmse000198 1 27 covalent SING P14 O17 ? bmse000198 1 28 covalent SING O16 H29 ? bmse000198 1 29 covalent SING O17 H30 ? bmse000198 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 85165016 sid ? "6-Phosphogluconic acid" ? "matching entry" ? bmse000198 1 no PubChem 668246 sid ? "6-Phosphogluconic acid" ? "matching entry" ? bmse000198 1 no PubChem 91493 cid ? "6-Phosphogluconic acid" ? "matching entry" ? bmse000198 1 no PubChem 3638 sid ? "6-Phosphogluconic acid" ? "matching entry" ? bmse000198 1 no KEGG C00345 "compound ID" ? "6-Phosphogluconic acid" ? "matching entry" ? bmse000198 1 no "CAS Registry" 2464-13-3 "registry number" ? "6-Phosphogluconic acid" ? "matching entry" ? bmse000198 1 no "CAS Registry" 921-62-0 "registry number" ? "6-Phosphogluconic acid" ? "matching entry" ? bmse000198 1 no CHEBI 16863 ? ? "6-Phosphogluconic acid" ? "matching entry" ? bmse000198 1 no EINECS 213-069-9 ? ? "6-Phosphogluconic acid" ? "matching entry" ? bmse000198 1 no PDB 6PG "Chemical Component" ? "6-Phosphogluconic acid" ? "matching entry" ? bmse000198 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 bmse000198 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000198 _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 6-Phospho-D-gluconate "natural abundance" 1 $6_phosphogluconic_acid ? Solute 100 ? ? mM ? Sigma "6-Phosphogluconic acid trisodium salt" 044K7004 bmse000198 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000198 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000198 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000198 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000198 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000198 _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 bmse000198 1 temperature 298 ? K bmse000198 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000198 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000198 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000198 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000198 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000198 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000198 2 Processing bmse000198 2 "Data analysis" bmse000198 2 "Peak picking" bmse000198 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000198 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000198 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000198 3 "Peak picking" bmse000198 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000198 _Software.ID 4 _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." ? ? bmse000198 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000198 4 "Peak picking" bmse000198 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000198 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000198 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000198 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000198 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000198 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000198 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000198 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000198 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/6_phosphogluconic_acid/nmr/bmse000198/1H/* "Time-domain (raw spectral data)" ? bmse000198 1 1 standards/6_phosphogluconic_acid/nmr/bmse000198/peak_lists/1H.list "Peak lists" ? bmse000198 1 1 standards/6_phosphogluconic_acid/nmr/bmse000198/spectra_png/1H.png "Spectral image" ? bmse000198 1 2 standards/6_phosphogluconic_acid/nmr/bmse000198/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000198 1 2 standards/6_phosphogluconic_acid/nmr/bmse000198/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000198 1 2 standards/6_phosphogluconic_acid/nmr/bmse000198/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000198 1 3 standards/6_phosphogluconic_acid/nmr/bmse000198/13C/* "Time-domain (raw spectral data)" ? bmse000198 1 3 standards/6_phosphogluconic_acid/nmr/bmse000198/peak_lists/13C.list "Peak lists" ? bmse000198 1 3 standards/6_phosphogluconic_acid/nmr/bmse000198/spectra_png/13C.png "Spectral image" ? bmse000198 1 4 standards/6_phosphogluconic_acid/nmr/bmse000198/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000198 1 4 standards/6_phosphogluconic_acid/nmr/bmse000198/peak_lists/DEPT_90.list "Peak lists" ? bmse000198 1 4 standards/6_phosphogluconic_acid/nmr/bmse000198/spectra_png/DEPT_90.png "Spectral image" ? bmse000198 1 5 standards/6_phosphogluconic_acid/nmr/bmse000198/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000198 1 5 standards/6_phosphogluconic_acid/nmr/bmse000198/peak_lists/DEPT_135.list "Peak lists" ? bmse000198 1 5 standards/6_phosphogluconic_acid/nmr/bmse000198/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000198 1 5 standards/6_phosphogluconic_acid/nmr/bmse000198/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000198 1 6 standards/6_phosphogluconic_acid/nmr/bmse000198/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000198 1 6 standards/6_phosphogluconic_acid/nmr/bmse000198/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000198 1 6 standards/6_phosphogluconic_acid/nmr/bmse000198/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000198 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 bmse000198 _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 ? ? ? bmse000198 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000198 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000198 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000198 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_2 ? ? bmse000198 1 2 $software_4 ? ? bmse000198 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000198 1 2 ? ? bmse000198 1 3 ? ? bmse000198 1 4 ? ? bmse000198 1 5 ? ? bmse000198 1 6 ? ? bmse000198 1 7 ? ? bmse000198 1 8 ? ? bmse000198 1 9 ? ? bmse000198 1 10 ? ? bmse000198 1 11 ? ? bmse000198 1 12 ? ? bmse000198 1 13 ? ? bmse000198 1 14 ? ? bmse000198 1 15 ? ? bmse000198 1 16 ? ? bmse000198 1 17 ? ? bmse000198 1 18 ? ? bmse000198 1 19 ? ? bmse000198 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.93 ? Height bmse000198 1 2 7.93 ? Height bmse000198 1 3 9.34 ? Height bmse000198 1 4 5.29 ? Height bmse000198 1 5 7.48 ? Height bmse000198 1 6 4.70 ? Height bmse000198 1 7 1.02 ? Height bmse000198 1 8 5.83 ? Height bmse000198 1 9 7.41 ? Height bmse000198 1 10 3.95 ? Height bmse000198 1 11 0.85 ? Height bmse000198 1 12 1.84 ? Height bmse000198 1 13 12.50 ? Height bmse000198 1 14 0.67 ? Height bmse000198 1 15 0.68 ? Height bmse000198 1 16 4.16 ? Height bmse000198 1 17 0.66 ? Height bmse000198 1 18 1.30 ? Height bmse000198 1 19 0.57 ? Height bmse000198 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.7638 ? ? ? ? bmse000198 1 2 1 4.1751 ? ? ? ? bmse000198 1 3 1 4.1662 ? ? ? ? bmse000198 1 4 1 4.0819 ? ? ? ? bmse000198 1 5 1 4.0751 ? ? ? ? bmse000198 1 6 1 4.0674 ? ? ? ? bmse000198 1 7 1 3.9978 ? ? ? ? bmse000198 1 8 1 3.9683 ? ? ? ? bmse000198 1 9 1 3.9558 ? ? ? ? bmse000198 1 10 1 3.9371 ? ? ? ? bmse000198 1 11 1 3.9086 ? ? ? ? bmse000198 1 12 1 3.8426 ? ? ? ? bmse000198 1 13 1 3.8168 ? ? ? ? bmse000198 1 14 1 3.6506 ? ? ? ? bmse000198 1 15 1 3.6329 ? ? ? ? bmse000198 1 16 1 3.3415 ? ? ? ? bmse000198 1 17 1 1.1880 ? ? ? ? bmse000198 1 18 1 1.1703 ? ? ? ? bmse000198 1 19 1 1.1526 ? ? ? ? bmse000198 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 ? ? bmse000198 1 2 ? ? bmse000198 1 3 ? ? bmse000198 1 4 ? ? bmse000198 1 5 ? ? bmse000198 1 6 ? ? bmse000198 1 7 ? ? bmse000198 1 8 ? ? bmse000198 1 9 ? ? bmse000198 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 1.714 ? Height bmse000198 1 2 2.030 ? Height bmse000198 1 3 1.131 ? Height bmse000198 1 4 1.631 ? Height bmse000198 1 5 1.022 ? Height bmse000198 1 6 1.258 ? Height bmse000198 1 7 1.612 ? Height bmse000198 1 8 0.866 ? Height bmse000198 1 9 2.741 ? Height bmse000198 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 4.174 ? bmse000198 1 2 1 4.165 ? bmse000198 1 3 1 4.081 ? bmse000198 1 4 1 4.074 ? bmse000198 1 5 1 4.067 ? bmse000198 1 6 1 3.968 ? bmse000198 1 7 1 3.955 ? bmse000198 1 8 1 3.936 ? bmse000198 1 9 1 3.816 ? bmse000198 1 stop_ save_ save_spectral_peak_HH_TOCSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HH_TOCSY _Spectral_peak_list.Entry_ID bmse000198 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D [1H,1H]-TOCSY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000198 2 2 H 1 "Full H" ? 1980.68828918049 ? ? bmse000198 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 ? ? bmse000198 2 3 $software_3 ? ? bmse000198 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000198 2 2 ? ? bmse000198 2 3 ? ? bmse000198 2 4 ? ? bmse000198 2 5 ? ? bmse000198 2 6 ? ? bmse000198 2 7 ? ? bmse000198 2 8 ? ? bmse000198 2 9 ? ? bmse000198 2 10 ? ? bmse000198 2 11 ? ? bmse000198 2 12 ? ? bmse000198 2 13 ? ? bmse000198 2 14 ? ? bmse000198 2 15 ? ? bmse000198 2 16 ? ? bmse000198 2 17 ? ? bmse000198 2 18 ? ? bmse000198 2 19 ? ? bmse000198 2 20 ? ? bmse000198 2 21 ? ? bmse000198 2 22 ? ? bmse000198 2 23 ? ? bmse000198 2 24 ? ? bmse000198 2 25 ? ? bmse000198 2 26 ? ? bmse000198 2 27 ? ? bmse000198 2 28 ? ? bmse000198 2 29 ? ? bmse000198 2 30 ? ? bmse000198 2 31 ? ? bmse000198 2 32 ? ? bmse000198 2 33 ? ? bmse000198 2 34 ? ? bmse000198 2 35 ? ? bmse000198 2 36 ? ? bmse000198 2 37 ? ? bmse000198 2 38 ? ? bmse000198 2 39 ? ? bmse000198 2 40 ? ? bmse000198 2 41 ? ? bmse000198 2 42 ? ? bmse000198 2 43 ? ? bmse000198 2 44 ? ? bmse000198 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 9.045888e+04 ? Height bmse000198 2 1 1.702984e+05 ? Volume bmse000198 2 2 1.291317e+07 ? Height bmse000198 2 2 9.753798e+07 ? Volume bmse000198 2 3 1.170911e+07 ? Height bmse000198 2 3 8.273125e+07 ? Volume bmse000198 2 4 8.841951e+05 ? Height bmse000198 2 4 5.150116e+07 ? Volume bmse000198 2 5 6.489116e+05 ? Height bmse000198 2 5 3.159150e+06 ? Volume bmse000198 2 6 1.688163e+05 ? Height bmse000198 2 6 3.637174e+06 ? Volume bmse000198 2 7 1.063158e+07 ? Height bmse000198 2 7 8.904702e+07 ? Volume bmse000198 2 8 7.964660e+06 ? Height bmse000198 2 8 5.999702e+07 ? Volume bmse000198 2 9 3.952120e+06 ? Height bmse000198 2 9 3.117733e+07 ? Volume bmse000198 2 10 2.084607e+05 ? Height bmse000198 2 10 2.630608e+06 ? Volume bmse000198 2 11 5.979254e+05 ? Height bmse000198 2 11 3.375839e+06 ? Volume bmse000198 2 12 1.832388e+06 ? Height bmse000198 2 12 1.621033e+07 ? Volume bmse000198 2 13 1.085765e+05 ? Height bmse000198 2 13 5.567403e+05 ? Volume bmse000198 2 14 4.735666e+05 ? Height bmse000198 2 14 4.970592e+06 ? Volume bmse000198 2 15 1.486250e+07 ? Height bmse000198 2 15 2.985155e+08 ? Volume bmse000198 2 16 7.059702e+06 ? Height bmse000198 2 16 7.704405e+07 ? Volume bmse000198 2 17 6.220518e+05 ? Height bmse000198 2 17 4.607578e+07 ? Volume bmse000198 2 18 3.358004e+05 ? Height bmse000198 2 18 1.215046e+07 ? Volume bmse000198 2 19 2.051090e+06 ? Height bmse000198 2 19 3.490312e+07 ? Volume bmse000198 2 20 6.114909e+05 ? Height bmse000198 2 20 5.093218e+06 ? Volume bmse000198 2 21 1.837755e+05 ? Height bmse000198 2 21 9.114876e+05 ? Volume bmse000198 2 22 1.735738e+05 ? Height bmse000198 2 22 1.542186e+06 ? Volume bmse000198 2 23 2.426557e+06 ? Height bmse000198 2 23 2.211011e+07 ? Volume bmse000198 2 24 1.518378e+07 ? Height bmse000198 2 24 1.297622e+08 ? Volume bmse000198 2 25 2.440818e+07 ? Height bmse000198 2 25 1.845713e+08 ? Volume bmse000198 2 26 9.614284e+05 ? Height bmse000198 2 26 7.951236e+06 ? Volume bmse000198 2 27 4.065501e+06 ? Height bmse000198 2 27 3.221754e+07 ? Volume bmse000198 2 28 1.248846e+05 ? Height bmse000198 2 28 1.914058e+06 ? Volume bmse000198 2 29 1.102630e+05 ? Height bmse000198 2 29 3.400348e+05 ? Volume bmse000198 2 30 1.258867e+05 ? Height bmse000198 2 30 3.749483e+05 ? Volume bmse000198 2 31 7.515870e+04 ? Height bmse000198 2 31 7.263666e+04 ? Volume bmse000198 2 32 3.059596e+05 ? Height bmse000198 2 32 2.471800e+06 ? Volume bmse000198 2 33 9.675511e+04 ? Height bmse000198 2 33 3.134327e+05 ? Volume bmse000198 2 34 3.278912e+05 ? Height bmse000198 2 34 2.648220e+06 ? Volume bmse000198 2 35 1.085609e+05 ? Height bmse000198 2 35 3.326625e+05 ? Volume bmse000198 2 36 9.554333e+04 ? Height bmse000198 2 36 5.176856e+05 ? Volume bmse000198 2 37 1.187095e+05 ? Height bmse000198 2 37 5.176856e+05 ? Volume bmse000198 2 38 2.467439e+06 ? Height bmse000198 2 38 1.260761e+07 ? Volume bmse000198 2 39 1.276872e+05 ? Height bmse000198 2 39 4.335503e+05 ? Volume bmse000198 2 40 1.021679e+05 ? Height bmse000198 2 40 3.607708e+05 ? Volume bmse000198 2 41 8.940268e+04 ? Height bmse000198 2 41 3.178287e+05 ? Volume bmse000198 2 42 6.954519e+05 ? Height bmse000198 2 42 4.597316e+06 ? Volume bmse000198 2 43 1.061622e+05 ? Height bmse000198 2 43 4.892324e+05 ? Volume bmse000198 2 44 2.173841e+05 ? Height bmse000198 2 44 1.831482e+06 ? Volume bmse000198 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.361 ? ? 2.287 ? bmse000198 2 1 2 4.357 ? ? 4.157 ? bmse000198 2 2 1 4.181 ? ? 2.341 ? bmse000198 2 2 2 4.176 ? ? 3.555 ? bmse000198 2 3 1 4.086 ? ? 2.235 ? bmse000198 2 3 2 4.176 ? ? 3.667 ? bmse000198 2 4 1 4.237 ? ? 4.573 ? bmse000198 2 4 2 4.172 ? ? 2.741 ? bmse000198 2 5 1 3.822 ? ? 1.891 ? bmse000198 2 5 2 4.171 ? ? 3.371 ? bmse000198 2 6 1 4.167 ? ? 2.561 ? bmse000198 2 6 2 4.152 ? ? 2.818 ? bmse000198 2 7 1 4.181 ? ? 2.349 ? bmse000198 2 7 2 4.082 ? ? 3.669 ? bmse000198 2 8 1 4.086 ? ? 2.242 ? bmse000198 2 8 2 4.082 ? ? 3.775 ? bmse000198 2 9 1 3.827 ? ? 2.363 ? bmse000198 2 9 2 4.081 ? ? 3.555 ? bmse000198 2 10 1 4.353 ? ? 3.584 ? bmse000198 2 10 2 4.073 ? ? 2.652 ? bmse000198 2 11 1 3.971 ? ? 2.536 ? bmse000198 2 11 2 4.074 ? ? 2.583 ? bmse000198 2 12 1 3.962 ? ? 2.526 ? bmse000198 2 12 2 4.008 ? ? 3.377 ? bmse000198 2 13 1 4.082 ? ? 2.671 ? bmse000198 2 13 2 4.004 ? ? 3.866 ? bmse000198 2 14 1 4.081 ? ? 2.544 ? bmse000198 2 14 2 3.972 ? ? 2.957 ? bmse000198 2 15 1 3.974 ? ? 2.363 ? bmse000198 2 15 2 3.974 ? ? 9.605 ? bmse000198 2 16 1 3.824 ? ? 2.211 ? bmse000198 2 16 2 3.963 ? ? 3.912 ? bmse000198 2 17 1 4.069 ? ? 5.865 ? bmse000198 2 17 2 3.957 ? ? 2.869 ? bmse000198 2 18 1 4.071 ? ? 4.353 ? bmse000198 2 18 2 3.941 ? ? 2.987 ? bmse000198 2 19 1 3.976 ? ? 2.537 ? bmse000198 2 19 2 3.920 ? ? 4.136 ? bmse000198 2 20 1 3.825 ? ? 2.333 ? bmse000198 2 20 2 3.915 ? ? 3.246 ? bmse000198 2 21 1 3.896 ? ? 1.876 ? bmse000198 2 21 2 3.907 ? ? 3.808 ? bmse000198 2 22 1 3.870 ? ? 2.687 ? bmse000198 2 22 2 3.870 ? ? 3.531 ? bmse000198 2 23 1 3.969 ? ? 2.850 ? bmse000198 2 23 2 3.850 ? ? 2.665 ? bmse000198 2 24 1 3.970 ? ? 2.739 ? bmse000198 2 24 2 3.825 ? ? 3.035 ? bmse000198 2 25 1 3.826 ? ? 2.375 ? bmse000198 2 25 2 3.824 ? ? 3.461 ? bmse000198 2 26 1 4.177 ? ? 2.991 ? bmse000198 2 26 2 3.819 ? ? 2.642 ? bmse000198 2 27 1 4.085 ? ? 2.464 ? bmse000198 2 27 2 3.822 ? ? 3.300 ? bmse000198 2 28 1 4.236 ? ? 3.490 ? bmse000198 2 28 2 3.814 ? ? 1.894 ? bmse000198 2 29 1 3.901 ? ? 2.927 ? bmse000198 2 29 2 3.789 ? ? 2.953 ? bmse000198 2 30 1 3.707 ? ? 2.250 ? bmse000198 2 30 2 3.706 ? ? 2.724 ? bmse000198 2 31 1 1.178 ? ? 2.898 ? bmse000198 2 31 2 3.674 ? ? 2.880 ? bmse000198 2 32 1 3.651 ? ? 2.685 ? bmse000198 2 32 2 3.657 ? ? 2.849 ? bmse000198 2 33 1 1.176 ? ? 2.628 ? bmse000198 2 33 2 3.658 ? ? 2.998 ? bmse000198 2 34 1 3.649 ? ? 2.601 ? bmse000198 2 34 2 3.640 ? ? 2.784 ? bmse000198 2 35 1 1.173 ? ? 2.778 ? bmse000198 2 35 2 3.640 ? ? 2.607 ? bmse000198 2 36 1 3.447 ? ? 4.137 ? bmse000198 2 36 2 3.343 ? ? 2.291 ? bmse000198 2 37 1 3.416 ? ? 2.739 ? bmse000198 2 37 2 3.344 ? ? 2.206 ? bmse000198 2 38 1 3.352 ? ? 2.283 ? bmse000198 2 38 2 3.348 ? ? 2.767 ? bmse000198 2 39 1 2.397 ? ? 2.509 ? bmse000198 2 39 2 2.398 ? ? 2.738 ? bmse000198 2 40 1 3.657 ? ? 3.654 ? bmse000198 2 40 2 1.194 ? ? 2.875 ? bmse000198 2 41 1 3.653 ? ? 3.326 ? bmse000198 2 41 2 1.177 ? ? 3.101 ? bmse000198 2 42 1 1.173 ? ? 2.397 ? bmse000198 2 42 2 1.177 ? ? 2.786 ? bmse000198 2 43 1 3.648 ? ? 3.557 ? bmse000198 2 43 2 1.159 ? ? 2.531 ? bmse000198 2 44 1 1.172 ? ? 2.761 ? bmse000198 2 44 2 1.159 ? ? 2.614 ? bmse000198 2 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 bmse000198 _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 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" ? 25062.656641604 ? ? bmse000198 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_2 ? ? bmse000198 3 2 $software_4 ? ? bmse000198 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000198 3 2 ? ? bmse000198 3 3 ? ? bmse000198 3 4 ? ? bmse000198 3 5 ? ? bmse000198 3 6 ? ? bmse000198 3 7 ? ? bmse000198 3 8 ? ? bmse000198 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 3.57 ? Height bmse000198 3 2 10.24 ? Height bmse000198 3 3 12.34 ? Height bmse000198 3 4 12.50 ? Height bmse000198 3 5 6.13 ? Height bmse000198 3 6 6.00 ? Height bmse000198 3 7 5.30 ? Height bmse000198 3 8 5.02 ? Height bmse000198 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.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 181.6058 ? ? ? ? bmse000198 3 2 1 76.8710 ? ? ? ? bmse000198 3 3 1 74.5728 ? ? ? ? bmse000198 3 4 1 73.5923 ? ? ? ? bmse000198 3 5 1 73.3427 ? ? ? ? bmse000198 3 6 1 73.2817 ? ? ? ? bmse000198 3 7 1 67.8378 ? ? ? ? bmse000198 3 8 1 67.7897 ? ? ? ? bmse000198 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 ? ? bmse000198 3 2 ? ? bmse000198 3 3 ? ? bmse000198 3 4 ? ? bmse000198 3 5 ? ? bmse000198 3 6 ? ? bmse000198 3 7 ? ? bmse000198 3 8 ? ? bmse000198 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 26.742 ? Height bmse000198 3 2 84.101 ? Height bmse000198 3 3 93.523 ? Height bmse000198 3 4 95.544 ? Height bmse000198 3 5 51.454 ? Height bmse000198 3 6 49.072 ? Height bmse000198 3 7 41.619 ? Height bmse000198 3 8 37.750 ? Height bmse000198 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 1 181.633 ? bmse000198 3 2 1 76.890 ? bmse000198 3 3 1 74.599 ? bmse000198 3 4 1 73.618 ? bmse000198 3 5 1 73.365 ? bmse000198 3 6 1 73.304 ? bmse000198 3 7 1 67.863 ? bmse000198 3 8 1 67.813 ? bmse000198 3 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000198 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000198 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000198 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000198 4 2 ? ? bmse000198 4 3 ? ? bmse000198 4 4 ? ? bmse000198 4 5 ? ? bmse000198 4 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 10.05 ? Height bmse000198 4 2 11.04 ? Height bmse000198 4 3 11.58 ? Height bmse000198 4 4 5.40 ? Height bmse000198 4 5 5.36 ? Height bmse000198 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 76.8721 ? ? ? ? bmse000198 4 2 1 74.5758 ? ? ? ? bmse000198 4 3 1 73.5945 ? ? ? ? bmse000198 4 4 1 73.3458 ? ? ? ? bmse000198 4 5 1 73.2849 ? ? ? ? bmse000198 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 bmse000198 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000198 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000198 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000198 5 2 ? ? bmse000198 5 3 ? ? bmse000198 5 4 ? ? bmse000198 5 5 ? ? bmse000198 5 6 ? ? bmse000198 5 7 ? ? bmse000198 5 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 -7.27 ? Height bmse000198 5 2 -8.05 ? Height bmse000198 5 3 -8.50 ? Height bmse000198 5 4 -3.95 ? Height bmse000198 5 5 -3.87 ? Height bmse000198 5 6 4.47 ? Height bmse000198 5 7 4.41 ? Height bmse000198 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 76.8726 ? negative ? ? ? ? bmse000198 5 2 1 74.5763 ? negative ? ? ? ? bmse000198 5 3 1 73.5950 ? negative ? ? ? ? bmse000198 5 4 1 73.3464 ? negative ? ? ? ? bmse000198 5 5 1 73.2855 ? negative ? ? ? ? bmse000198 5 6 1 67.8413 ? positive ? ? ? ? bmse000198 5 7 1 67.7928 ? positive ? ? ? ? bmse000198 5 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000198 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000198 6 2 C 13 "Full C" ? 6641.2086999834 ? ? bmse000198 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 ? ? bmse000198 6 3 $software_3 ? ? bmse000198 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000198 6 2 ? ? bmse000198 6 3 ? ? bmse000198 6 4 ? ? bmse000198 6 5 ? ? bmse000198 6 6 ? ? bmse000198 6 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 4.708749e+08 ? Height bmse000198 6 1 3.254770e+09 ? Volume bmse000198 6 2 4.143941e+08 ? Height bmse000198 6 2 3.346524e+09 ? Volume bmse000198 6 3 3.489569e+08 ? Height bmse000198 6 3 4.078021e+09 ? Volume bmse000198 6 4 9.796846e+07 ? Height bmse000198 6 4 6.906639e+08 ? Volume bmse000198 6 5 4.454121e+08 ? Height bmse000198 6 5 2.740259e+09 ? Volume bmse000198 6 6 2.999230e+08 ? Height bmse000198 6 6 2.619178e+09 ? Volume bmse000198 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 76.876 ? ? 2.157 ? bmse000198 6 1 2 4.174 ? ? 3.669 ? bmse000198 6 2 1 73.595 ? ? 2.416 ? bmse000198 6 2 2 4.079 ? ? 3.616 ? bmse000198 6 3 1 67.831 ? ? 2.244 ? bmse000198 6 3 2 3.960 ? ? 4.485 ? bmse000198 6 4 1 74.579 ? ? 2.158 ? bmse000198 6 4 2 3.846 ? ? 3.025 ? bmse000198 6 5 1 74.573 ? ? 2.143 ? bmse000198 6 5 2 3.823 ? ? 3.238 ? bmse000198 6 6 1 73.313 ? ? 2.312 ? bmse000198 6 6 2 3.822 ? ? 3.656 ? bmse000198 6 stop_ save_