data_bmse000023 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000023 _Entry.Title D_tagatose _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 D_tagatose 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. ? ? bmse000023 2 Mark Anderson M. E. ? bmse000023 3 John Markley J. L. ? bmse000023 4 Melanie Ulrich M. ? ? bmse000023 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 bmse000023 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000023 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 14 bmse000023 "1H chemical shifts" 18 bmse000023 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" bmse000023 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000023 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000023 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000023 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000023 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000023 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000023 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000023 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000023 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000023 11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000023 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000023 13 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000023 14 2011-07-14 2011-07-14 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000023 15 2011-07-21 2011-07-21 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000023 16 2011-07-21 2011-07-21 update BMRB "Replaced spectral data with new data and images" bmse000023 17 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000023 18 2011-10-13 2011-10-13 update Author "removed previous spectral peaks" bmse000023 19 2011-10-13 2011-10-13 update Author "Assignments by na ?" bmse000023 20 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000023 21 2012-03-28 2012-03-28 update BMRB "removed existing assignments, existing spectral peaks" bmse000023 22 2012-03-28 2012-03-28 update BMRB "Updating or adding transitions and assignments - again" bmse000023 23 2012-07-16 2012-07-16 update BMRB "removed existing assignments, existing spectral peaks" bmse000023 24 2012-07-16 2012-07-16 update BMRB "Updating transitions; fixed peak description" bmse000023 25 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000023 26 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000023 27 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164874 to database loop" bmse000023 28 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000023 29 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000023 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000023 _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. ? bmse000023 1 2 T. Barrett T. ? ? bmse000023 1 3 D. Benson D. A. ? bmse000023 1 4 S. Bryant S. H. ? bmse000023 1 5 K. Canese K. ? ? bmse000023 1 6 V. Chetvenin V. ? ? bmse000023 1 7 D. Church D. M. ? bmse000023 1 8 M. DiCuccio M. ? ? bmse000023 1 9 R. Edgar R. ? ? bmse000023 1 10 S. Federhen S. ? ? bmse000023 1 11 L. Geer L. Y. ? bmse000023 1 12 W. Helmberg W. ? ? bmse000023 1 13 Y. Kapustin Y. ? ? bmse000023 1 14 D. Kenton D. L. ? bmse000023 1 15 O. Khovayko O. ? ? bmse000023 1 16 D. Lipman D. J. ? bmse000023 1 17 T. Madden T. L. ? bmse000023 1 18 D. Maglott D. R. ? bmse000023 1 19 J. Ostell J. ? ? bmse000023 1 20 K. Pruitt K. D. ? bmse000023 1 21 G. Schuler G. D. ? bmse000023 1 22 L. Schriml L. M. ? bmse000023 1 23 E. Sequeira E. ? ? bmse000023 1 24 S. Sherry S. T. ? bmse000023 1 25 K. Sirotkin K. ? ? bmse000023 1 26 A. Souvorov A. ? ? bmse000023 1 27 G. Starchenko G. ? ? bmse000023 1 28 T. Suzek T. O. ? bmse000023 1 29 R. Tatusov R. ? ? bmse000023 1 30 T. Tatusova T. A. ? bmse000023 1 31 L. Bagner L. ? ? bmse000023 1 32 E. Yaschenko E. ? ? bmse000023 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000023 _Assembly.ID 1 _Assembly.Name D-(-)-Tagatose _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 D_tagatose 1 $D_tagatose yes native no no . . . bmse000023 1 stop_ save_ save_D_tagatose _Entity.Sf_category entity _Entity.Sf_framecode D_tagatose _Entity.Entry_ID bmse000023 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name D-(-)-Tagatose _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 bmse000023 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 bmse000023 _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 $D_tagatose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000023 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 bmse000023 _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 $D_tagatose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000023 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000023 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-(-)-Tagatose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/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 H12 O6' _Chem_comp.Formula_weight 180.1558800000 _Chem_comp.Formula_mono_iso_wt_nat 180.063388118 _Chem_comp.Formula_mono_iso_wt_13C 186.083517145 _Chem_comp.Formula_mono_iso_wt_15N 180.063388118 _Chem_comp.Formula_mono_iso_wt_13C_15N 186.083517145 _Chem_comp.Image_file_name standards/D_tagatose/lit/4053.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/D_tagatose/lit/4053.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 lyxo-Hexulose synonym bmse000023 1 D-Tagatose synonym bmse000023 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 (3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC bmse000023 1 (3S,4S,5R)-2-methyloltetrahydropyran-2,3,4,5-tetrol IUPAC_TRADITIONAL bmse000023 1 (3S,4S,5R)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_CAS bmse000023 1 (3S,4S,5R)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_OPENEYE bmse000023 1 (3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC_SYSTEMATIC bmse000023 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1[C@H]([C@@H]([C@@H](C(O1)(CO)O)O)O)O bmse000023 1 canonical C1C(C(C(C(O1)(CO)O)O)O)O bmse000023 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 ? ? ? ? 4.2690 0.9535 bmse000023 1 C2 C ? ? ? ? 3.4030 0.4535 bmse000023 1 O3 O ? ? ? ? 5.1350 0.4535 bmse000023 1 C4 C ? ? ? ? 4.7690 1.8195 bmse000023 1 O5 O ? ? ? ? 3.7690 1.8195 bmse000023 1 C6 C ? ? ? ? 3.4030 -0.5465 bmse000023 1 O7 O ? ? ? ? 2.5369 0.9535 bmse000023 1 C8 C ? ? ? ? 5.1350 -0.5465 bmse000023 1 O9 O ? ? ? ? 5.7690 1.8195 bmse000023 1 C10 C ? ? ? ? 4.2690 -1.0465 bmse000023 1 O11 O ? ? ? ? 2.5369 -1.0465 bmse000023 1 O12 O ? ? ? ? 4.2690 -2.0465 bmse000023 1 H13 H ? ? ? ? 3.4030 1.0735 bmse000023 1 H14 H ? ? ? ? 4.8766 2.4301 bmse000023 1 H15 H ? ? ? ? 4.1864 2.0316 bmse000023 1 H16 H ? ? ? ? 4.0790 2.3565 bmse000023 1 H17 H ? ? ? ? 3.4030 -1.1665 bmse000023 1 H18 H ? ? ? ? 2.0000 0.6435 bmse000023 1 H19 H ? ? ? ? 5.3471 -1.1291 bmse000023 1 H20 H ? ? ? ? 5.7456 -0.4388 bmse000023 1 H21 H ? ? ? ? 6.0790 2.3565 bmse000023 1 H22 H ? ? ? ? 4.8059 -1.3565 bmse000023 1 H23 H ? ? ? ? 2.5369 -1.6665 bmse000023 1 H24 H ? ? ? ? 4.8059 -2.3565 bmse000023 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 bmse000023 1 C2 C2 BMRB bmse000023 1 O3 O3 BMRB bmse000023 1 C4 C4 BMRB bmse000023 1 O5 O5 BMRB bmse000023 1 C6 C6 BMRB bmse000023 1 O7 O7 BMRB bmse000023 1 C8 C8 BMRB bmse000023 1 O9 O9 BMRB bmse000023 1 C10 C10 BMRB bmse000023 1 O11 O11 BMRB bmse000023 1 O12 O12 BMRB bmse000023 1 H13 H13 BMRB bmse000023 1 H14 H14 BMRB bmse000023 1 H15 H15 BMRB bmse000023 1 H16 H16 BMRB bmse000023 1 H17 H17 BMRB bmse000023 1 H18 H18 BMRB bmse000023 1 H19 H19 BMRB bmse000023 1 H20 H20 BMRB bmse000023 1 H21 H21 BMRB bmse000023 1 H22 H22 BMRB bmse000023 1 H23 H23 BMRB bmse000023 1 H24 H24 BMRB bmse000023 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 ? bmse000023 1 2 covalent SING C1 O3 ? bmse000023 1 3 covalent SING C1 C4 ? bmse000023 1 4 covalent SING C1 O5 ? bmse000023 1 5 covalent SING C2 C6 ? bmse000023 1 6 covalent SING C2 O7 ? bmse000023 1 7 covalent SING C2 H13 ? bmse000023 1 8 covalent SING O3 C8 ? bmse000023 1 9 covalent SING C4 O9 ? bmse000023 1 10 covalent SING C4 H14 ? bmse000023 1 11 covalent SING C4 H15 ? bmse000023 1 12 covalent SING O5 H16 ? bmse000023 1 13 covalent SING C6 C10 ? bmse000023 1 14 covalent SING C6 O11 ? bmse000023 1 15 covalent SING C6 H17 ? bmse000023 1 16 covalent SING O7 H18 ? bmse000023 1 17 covalent SING C8 C10 ? bmse000023 1 18 covalent SING C8 H19 ? bmse000023 1 19 covalent SING C8 H20 ? bmse000023 1 20 covalent SING O9 H21 ? bmse000023 1 21 covalent SING C10 O12 ? bmse000023 1 22 covalent SING C10 H22 ? bmse000023 1 23 covalent SING O11 H23 ? bmse000023 1 24 covalent SING O12 H24 ? bmse000023 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 85164874 sid ? D-(-)-Tagatose ? "matching entry" ? bmse000023 1 no PubChem 4053 sid ? D-(-)-Tagatose ? "matching entry" ? bmse000023 1 no PubChem 439312 cid ? D-(-)-Tagatose ? "matching entry" ? bmse000023 1 no KEGG C00795 "compound ID" ? D-(-)-Tagatose ? "matching entry" ? bmse000023 1 no "CAS Registry" 87-81-0 "registry number" ? D-(-)-Tagatose ? "matching entry" ? bmse000023 1 no CHEBI 16443 ? ? D-(-)-Tagatose ? "matching entry" ? bmse000023 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 bmse000023 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000023 _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 D_tagatose "natural abundance" 1 $D_tagatose ? Solute 100 ? ? mM ? sigma D_tagatose ? bmse000023 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000023 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000023 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000023 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000023 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000023 _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 D-Tagatose "natural abundance" 1 $D_tagatose ? Solute 0.5 ? ? mM ? Sigma D-(-)-Tagatose T2751 bmse000023 2 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000023 2 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000023 2 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000023 2 5 DSS ? 1 ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000023 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000023 _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 D-Tagatose "natural abundance" 1 $D_tagatose ? Solute 2.0 ? ? mM ? Sigma D-(-)-Tagatose T2751 bmse000023 3 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000023 3 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000023 3 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000023 3 5 DSS ? 1 ? ? Reference 0.002 ? ? % ? ? ? ? bmse000023 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 bmse000023 _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 bmse000023 1 temperature 298 ? K bmse000023 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000023 _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" ? ? bmse000023 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000023 1 Processing bmse000023 1 "Data analysis" bmse000023 1 "Peak picking" bmse000023 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000023 _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 bmse000023 _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 ? ? bmse000023 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000023 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000023 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000023 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000023 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000023 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000023 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000023 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000023 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000023 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000023 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/D_tagatose/nmr/bmse000023/1H.5/* "Time-domain (raw spectral data)" ? bmse000023 1 1 standards/D_tagatose/nmr/bmse000023/spectra_png/1H.5/00.png "Spectral image" ? bmse000023 1 1 standards/D_tagatose/nmr/bmse000023/spectra_png/1H.5/01.png "Spectral image" ? bmse000023 1 2 standards/D_tagatose/nmr/bmse000023/1H_2/* "Time-domain (raw spectral data)" ? bmse000023 1 2 standards/D_tagatose/nmr/bmse000023/spectra_png/1H_2/00.png "Spectral image" ? bmse000023 1 2 standards/D_tagatose/nmr/bmse000023/spectra_png/1H_2/01.png "Spectral image" ? bmse000023 1 3 standards/D_tagatose/nmr/bmse000023/1H/* "Time-domain (raw spectral data)" ? bmse000023 1 3 standards/D_tagatose/nmr/bmse000023/spectra_png/1H/00.png "Spectral image" ? bmse000023 1 3 standards/D_tagatose/nmr/bmse000023/spectra_png/1H/01.png "Spectral image" ? bmse000023 1 4 standards/D_tagatose/nmr/bmse000023/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000023 1 4 standards/D_tagatose/nmr/bmse000023/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000023 1 4 standards/D_tagatose/nmr/bmse000023/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000023 1 5 standards/D_tagatose/nmr/bmse000023/13C/* "Time-domain (raw spectral data)" ? bmse000023 1 5 standards/D_tagatose/nmr/bmse000023/spectra_png/13C/00.png "Spectral image" ? bmse000023 1 5 standards/D_tagatose/nmr/bmse000023/spectra_png/13C/01.png "Spectral image" ? bmse000023 1 6 standards/D_tagatose/nmr/bmse000023/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000023 1 6 standards/D_tagatose/nmr/bmse000023/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000023 1 6 standards/D_tagatose/nmr/bmse000023/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000023 1 7 standards/D_tagatose/nmr/bmse000023/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000023 1 7 standards/D_tagatose/nmr/bmse000023/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000023 1 7 standards/D_tagatose/nmr/bmse000023/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000023 1 8 standards/D_tagatose/nmr/bmse000023/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000023 1 8 standards/D_tagatose/nmr/bmse000023/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000023 1 8 standards/D_tagatose/nmr/bmse000023/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000023 1 9 standards/D_tagatose/nmr/bmse000023/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000023 1 9 standards/D_tagatose/nmr/bmse000023/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000023 1 9 standards/D_tagatose/nmr/bmse000023/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000023 1 10 standards/D_tagatose/nmr/bmse000023/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000023 1 10 standards/D_tagatose/nmr/bmse000023/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000023 1 10 standards/D_tagatose/nmr/bmse000023/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000023 1 11 standards/D_tagatose/nmr/bmse000023/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000023 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 bmse000023 _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 ? ? ? bmse000023 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000023 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 bmse000023 _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 bmse000023 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000023 1 3 "1D 1H" 1 $sample_1 bmse000023 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000023 1 5 "1D 13C" 1 $sample_1 bmse000023 1 6 "1D DEPT90" 1 $sample_1 bmse000023 1 7 "1D DEPT135" 1 $sample_1 bmse000023 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000023 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000023 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000023 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000023 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 ? ? bmse000023 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 13 101.03 ? ? 1 ? ? ? C1 ? bmse000023 1 2 1 1 1 C2 C 13 73.646 ? ? 4 ? ? ? C2 ? bmse000023 1 3 1 1 1 C2 C 13 72.261 ? ? 4 ? ? ? C2 ? bmse000023 1 4 1 1 1 C2 C 13 69.1 ? ? 4 ? ? ? C2 ? bmse000023 1 5 1 1 1 C4 C 13 66.411 ? ? 4 ? ? ? C4 ? bmse000023 1 6 1 1 1 C4 C 13 64.983 ? ? 4 ? ? ? C4 ? bmse000023 1 7 1 1 1 C6 C 13 73.646 ? ? 4 ? ? ? C6 ? bmse000023 1 8 1 1 1 C6 C 13 72.261 ? ? 4 ? ? ? C6 ? bmse000023 1 9 1 1 1 C6 C 13 69.1 ? ? 4 ? ? ? C6 ? bmse000023 1 10 1 1 1 C8 C 13 66.411 ? ? 4 ? ? ? C8 ? bmse000023 1 11 1 1 1 C8 C 13 64.983 ? ? 4 ? ? ? C8 ? bmse000023 1 12 1 1 1 C10 C 13 73.646 ? ? 4 ? ? ? C10 ? bmse000023 1 13 1 1 1 C10 C 13 72.261 ? ? 4 ? ? ? C10 ? bmse000023 1 14 1 1 1 C10 C 13 69.1 ? ? 4 ? ? ? C10 ? bmse000023 1 15 1 1 1 H13 H 1 3.915 ? ? 4 ? ? ? H13 ? bmse000023 1 16 1 1 1 H13 H 1 3.849 ? ? 4 ? ? ? H13 ? bmse000023 1 17 1 1 1 H14 H 1 3.738 ? ? 4 ? ? ? H14 ? bmse000023 1 18 1 1 1 H14 H 1 3.623 ? ? 4 ? ? ? H14 ? bmse000023 1 19 1 1 1 H14 H 1 3.495 ? ? 4 ? ? ? H14 ? bmse000023 1 20 1 1 1 H15 H 1 3.738 ? ? 4 ? ? ? H15 ? bmse000023 1 21 1 1 1 H15 H 1 3.623 ? ? 4 ? ? ? H15 ? bmse000023 1 22 1 1 1 H15 H 1 3.495 ? ? 4 ? ? ? H15 ? bmse000023 1 23 1 1 1 H17 H 1 3.915 ? ? 4 ? ? ? H17 ? bmse000023 1 24 1 1 1 H17 H 1 3.849 ? ? 4 ? ? ? H17 ? bmse000023 1 25 1 1 1 H19 H 1 3.738 ? ? 4 ? ? ? H19 ? bmse000023 1 26 1 1 1 H19 H 1 3.623 ? ? 4 ? ? ? H19 ? bmse000023 1 27 1 1 1 H19 H 1 3.495 ? ? 4 ? ? ? H19 ? bmse000023 1 28 1 1 1 H20 H 1 3.738 ? ? 4 ? ? ? H20 ? bmse000023 1 29 1 1 1 H20 H 1 3.623 ? ? 4 ? ? ? H20 ? bmse000023 1 30 1 1 1 H20 H 1 3.495 ? ? 4 ? ? ? H20 ? bmse000023 1 31 1 1 1 H22 H 1 3.915 ? ? 4 ? ? ? H22 ? bmse000023 1 32 1 1 1 H22 H 1 3.849 ? ? 4 ? ? ? H22 ? bmse000023 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse000023 1 1 7 bmse000023 1 1 12 bmse000023 1 2 3 bmse000023 1 2 8 bmse000023 1 2 13 bmse000023 1 3 4 bmse000023 1 3 9 bmse000023 1 3 14 bmse000023 1 4 5 bmse000023 1 4 10 bmse000023 1 5 6 bmse000023 1 5 11 bmse000023 1 6 15 bmse000023 1 6 23 bmse000023 1 6 31 bmse000023 1 7 16 bmse000023 1 7 24 bmse000023 1 7 32 bmse000023 1 8 17 bmse000023 1 8 20 bmse000023 1 8 25 bmse000023 1 8 28 bmse000023 1 9 18 bmse000023 1 9 21 bmse000023 1 9 26 bmse000023 1 9 29 bmse000023 1 10 19 bmse000023 1 10 22 bmse000023 1 10 27 bmse000023 1 10 30 bmse000023 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 bmse000023 _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 ? ? bmse000023 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 ? ? bmse000023 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 ? ? bmse000023 1 2 ? ? bmse000023 1 3 ? ? bmse000023 1 4 ? ? bmse000023 1 5 ? ? bmse000023 1 6 ? ? bmse000023 1 7 ? ? bmse000023 1 8 ? ? bmse000023 1 9 ? ? bmse000023 1 10 ? ? bmse000023 1 11 ? ? bmse000023 1 12 ? ? bmse000023 1 13 ? ? bmse000023 1 14 ? ? bmse000023 1 15 ? ? bmse000023 1 16 ? ? bmse000023 1 17 ? ? bmse000023 1 18 ? ? bmse000023 1 19 ? ? bmse000023 1 20 ? ? bmse000023 1 21 ? ? bmse000023 1 22 ? ? bmse000023 1 23 ? ? bmse000023 1 24 ? ? bmse000023 1 25 ? ? bmse000023 1 26 ? ? bmse000023 1 27 ? ? bmse000023 1 28 ? ? bmse000023 1 29 ? ? bmse000023 1 30 ? ? bmse000023 1 31 ? ? bmse000023 1 32 ? ? bmse000023 1 33 ? ? bmse000023 1 34 ? ? bmse000023 1 35 ? ? bmse000023 1 36 ? ? bmse000023 1 37 ? ? bmse000023 1 38 ? ? bmse000023 1 39 ? ? bmse000023 1 40 ? ? bmse000023 1 41 ? ? bmse000023 1 42 ? ? bmse000023 1 43 ? ? bmse000023 1 44 ? ? bmse000023 1 45 ? ? bmse000023 1 46 ? ? bmse000023 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 0.12 ? Height bmse000023 1 2 0.12 ? Height bmse000023 1 3 0.12 ? Height bmse000023 1 4 0.13 ? Height bmse000023 1 5 0.05 ? Height bmse000023 1 6 0.12 ? Height bmse000023 1 7 0.08 ? Height bmse000023 1 8 0.20 ? Height bmse000023 1 9 0.18 ? Height bmse000023 1 10 0.12 ? Height bmse000023 1 11 0.11 ? Height bmse000023 1 12 0.81 ? Height bmse000023 1 13 1.10 ? Height bmse000023 1 14 0.14 ? Height bmse000023 1 15 0.58 ? Height bmse000023 1 16 0.92 ? Height bmse000023 1 17 1.19 ? Height bmse000023 1 18 0.90 ? Height bmse000023 1 19 0.54 ? Height bmse000023 1 20 0.14 ? Height bmse000023 1 21 0.46 ? Height bmse000023 1 22 0.38 ? Height bmse000023 1 23 0.46 ? Height bmse000023 1 24 0.45 ? Height bmse000023 1 25 1.52 ? Height bmse000023 1 26 1.61 ? Height bmse000023 1 27 0.29 ? Height bmse000023 1 28 0.16 ? Height bmse000023 1 29 0.43 ? Height bmse000023 1 30 0.27 ? Height bmse000023 1 31 0.26 ? Height bmse000023 1 32 0.30 ? Height bmse000023 1 33 0.24 ? Height bmse000023 1 34 0.66 ? Height bmse000023 1 35 0.39 ? Height bmse000023 1 36 0.36 ? Height bmse000023 1 37 0.31 ? Height bmse000023 1 38 0.44 ? Height bmse000023 1 39 0.20 ? Height bmse000023 1 40 0.31 ? Height bmse000023 1 41 0.14 ? Height bmse000023 1 42 0.13 ? Height bmse000023 1 43 1.38 ? Height bmse000023 1 44 0.29 ? Height bmse000023 1 45 1.15 ? Height bmse000023 1 46 0.24 ? Height bmse000023 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 4.1963 ? bmse000023 1 2 1 4.1927 ? bmse000023 1 3 1 4.1700 ? bmse000023 1 4 1 4.1665 ? bmse000023 1 5 1 4.0283 ? bmse000023 1 6 1 4.0211 ? bmse000023 1 7 1 4.0139 ? bmse000023 1 8 1 3.9406 ? bmse000023 1 9 1 3.9337 ? bmse000023 1 10 1 3.9228 ? bmse000023 1 11 1 3.9145 ? bmse000023 1 12 1 3.8964 ? bmse000023 1 13 1 3.8911 ? bmse000023 1 14 1 3.8661 ? bmse000023 1 15 1 3.8559 ? bmse000023 1 16 1 3.8502 ? bmse000023 1 17 1 3.8476 ? bmse000023 1 18 1 3.8430 ? bmse000023 1 19 1 3.8337 ? bmse000023 1 20 1 3.8144 ? bmse000023 1 21 1 3.7623 ? bmse000023 1 22 1 3.7525 ? bmse000023 1 23 1 3.7406 ? bmse000023 1 24 1 3.7373 ? bmse000023 1 25 1 3.7293 ? bmse000023 1 26 1 3.7054 ? bmse000023 1 27 1 3.6812 ? bmse000023 1 28 1 3.6561 ? bmse000023 1 29 1 3.6428 ? bmse000023 1 30 1 3.6383 ? bmse000023 1 31 1 3.6356 ? bmse000023 1 32 1 3.6329 ? bmse000023 1 33 1 3.6288 ? bmse000023 1 34 1 3.6212 ? bmse000023 1 35 1 3.6091 ? bmse000023 1 36 1 3.6053 ? bmse000023 1 37 1 3.5996 ? bmse000023 1 38 1 3.5915 ? bmse000023 1 39 1 3.5875 ? bmse000023 1 40 1 3.5783 ? bmse000023 1 41 1 3.5648 ? bmse000023 1 42 1 3.5518 ? bmse000023 1 43 1 3.5119 ? bmse000023 1 44 1 3.5013 ? bmse000023 1 45 1 3.4883 ? bmse000023 1 46 1 3.4777 ? bmse000023 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 bmse000023 _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 ? ? bmse000023 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 ? ? bmse000023 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 ? ? bmse000023 2 2 ? ? bmse000023 2 3 ? ? bmse000023 2 4 ? ? bmse000023 2 5 ? ? bmse000023 2 6 ? ? bmse000023 2 7 ? ? bmse000023 2 8 ? ? bmse000023 2 9 ? ? bmse000023 2 10 ? ? bmse000023 2 11 ? ? bmse000023 2 12 ? ? bmse000023 2 13 ? ? bmse000023 2 14 ? ? bmse000023 2 15 ? ? bmse000023 2 16 ? ? bmse000023 2 17 ? ? bmse000023 2 18 ? ? bmse000023 2 19 ? ? bmse000023 2 20 ? ? bmse000023 2 21 ? ? bmse000023 2 22 ? ? bmse000023 2 23 ? ? bmse000023 2 24 ? ? bmse000023 2 25 ? ? bmse000023 2 26 ? ? bmse000023 2 27 ? ? bmse000023 2 28 ? ? bmse000023 2 29 ? ? bmse000023 2 30 ? ? bmse000023 2 31 ? ? bmse000023 2 32 ? ? bmse000023 2 33 ? ? bmse000023 2 34 ? ? bmse000023 2 35 ? ? bmse000023 2 36 ? ? bmse000023 2 37 ? ? bmse000023 2 38 ? ? bmse000023 2 39 ? ? bmse000023 2 40 ? ? bmse000023 2 41 ? ? bmse000023 2 42 ? ? bmse000023 2 43 ? ? bmse000023 2 44 ? ? bmse000023 2 45 ? ? bmse000023 2 46 ? ? bmse000023 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 1.23 ? Height bmse000023 2 2 1.21 ? Height bmse000023 2 3 1.23 ? Height bmse000023 2 4 1.26 ? Height bmse000023 2 5 0.63 ? Height bmse000023 2 6 1.28 ? Height bmse000023 2 7 0.80 ? Height bmse000023 2 8 2.07 ? Height bmse000023 2 9 1.79 ? Height bmse000023 2 10 1.25 ? Height bmse000023 2 11 1.15 ? Height bmse000023 2 12 1.17 ? Height bmse000023 2 13 7.92 ? Height bmse000023 2 14 9.91 ? Height bmse000023 2 15 1.57 ? Height bmse000023 2 16 5.61 ? Height bmse000023 2 17 8.78 ? Height bmse000023 2 18 10.86 ? Height bmse000023 2 19 7.92 ? Height bmse000023 2 20 4.78 ? Height bmse000023 2 21 1.22 ? Height bmse000023 2 22 4.35 ? Height bmse000023 2 23 3.53 ? Height bmse000023 2 24 4.55 ? Height bmse000023 2 25 4.30 ? Height bmse000023 2 26 14.02 ? Height bmse000023 2 27 15.00 ? Height bmse000023 2 28 2.59 ? Height bmse000023 2 29 4.05 ? Height bmse000023 2 30 2.42 ? Height bmse000023 2 31 2.26 ? Height bmse000023 2 32 1.91 ? Height bmse000023 2 33 2.06 ? Height bmse000023 2 34 2.35 ? Height bmse000023 2 35 5.83 ? Height bmse000023 2 36 3.39 ? Height bmse000023 2 37 2.53 ? Height bmse000023 2 38 1.21 ? Height bmse000023 2 39 1.38 ? Height bmse000023 2 40 1.26 ? Height bmse000023 2 41 1.23 ? Height bmse000023 2 42 1.34 ? Height bmse000023 2 43 13.12 ? Height bmse000023 2 44 2.58 ? Height bmse000023 2 45 10.83 ? Height bmse000023 2 46 2.01 ? Height bmse000023 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 4.1964 ? bmse000023 2 2 1 4.1927 ? bmse000023 2 3 1 4.1701 ? bmse000023 2 4 1 4.1666 ? bmse000023 2 5 1 4.0282 ? bmse000023 2 6 1 4.0212 ? bmse000023 2 7 1 4.0144 ? bmse000023 2 8 1 3.9406 ? bmse000023 2 9 1 3.9338 ? bmse000023 2 10 1 3.9228 ? bmse000023 2 11 1 3.9187 ? bmse000023 2 12 1 3.9144 ? bmse000023 2 13 1 3.8965 ? bmse000023 2 14 1 3.8911 ? bmse000023 2 15 1 3.8661 ? bmse000023 2 16 1 3.8559 ? bmse000023 2 17 1 3.8503 ? bmse000023 2 18 1 3.8477 ? bmse000023 2 19 1 3.8431 ? bmse000023 2 20 1 3.8336 ? bmse000023 2 21 1 3.8144 ? bmse000023 2 22 1 3.7624 ? bmse000023 2 23 1 3.7525 ? bmse000023 2 24 1 3.7406 ? bmse000023 2 25 1 3.7373 ? bmse000023 2 26 1 3.7293 ? bmse000023 2 27 1 3.7055 ? bmse000023 2 28 1 3.6812 ? bmse000023 2 29 1 3.6429 ? bmse000023 2 30 1 3.6384 ? bmse000023 2 31 1 3.6357 ? bmse000023 2 32 1 3.6331 ? bmse000023 2 33 1 3.6288 ? bmse000023 2 34 1 3.6260 ? bmse000023 2 35 1 3.6213 ? bmse000023 2 36 1 3.6092 ? bmse000023 2 37 1 3.5996 ? bmse000023 2 38 1 3.5914 ? bmse000023 2 39 1 3.5872 ? bmse000023 2 40 1 3.5850 ? bmse000023 2 41 1 3.5830 ? bmse000023 2 42 1 3.5785 ? bmse000023 2 43 1 3.5118 ? bmse000023 2 44 1 3.5013 ? bmse000023 2 45 1 3.4882 ? bmse000023 2 46 1 3.4777 ? bmse000023 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 bmse000023 _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 ? ? bmse000023 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 ? ? bmse000023 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000023 3 2 ? ? bmse000023 3 3 ? ? bmse000023 3 4 ? ? bmse000023 3 5 ? ? bmse000023 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 bmse000023 3 2 1.4 ? integration bmse000023 3 3 2 0.5 integration bmse000023 3 4 1 0.5 integration bmse000023 3 5 1 0.5 integration bmse000023 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.915 ? ? ? m bmse000023 3 2 1 3.849 ? ? ? m bmse000023 3 3 1 3.738 ? ? ? m bmse000023 3 4 1 3.623 ? ? ? m bmse000023 3 5 1 3.495 ? ? ? m bmse000023 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 3.915 ? ? ? 1 1 1 1 H13 ? bmse000023 3 1 1 ? ? 3.915 ? ? ? 1 1 1 1 H17 ? bmse000023 3 1 1 ? ? 3.915 ? ? ? 1 1 1 1 H22 ? bmse000023 3 2 1 ? ? 3.849 ? ? ? 1 1 1 1 H13 ? bmse000023 3 2 1 ? ? 3.849 ? ? ? 1 1 1 1 H17 ? bmse000023 3 2 1 ? ? 3.849 ? ? ? 1 1 1 1 H22 ? bmse000023 3 3 1 ? ? 3.738 ? ? ? 1 1 1 1 H14 ? bmse000023 3 3 1 ? ? 3.738 ? ? ? 1 1 1 1 H15 ? bmse000023 3 3 1 ? ? 3.738 ? ? ? 1 1 1 1 H19 ? bmse000023 3 3 1 ? ? 3.738 ? ? ? 1 1 1 1 H20 ? bmse000023 3 4 1 ? ? 3.623 ? ? ? 1 1 1 1 H14 ? bmse000023 3 4 1 ? ? 3.623 ? ? ? 1 1 1 1 H15 ? bmse000023 3 4 1 ? ? 3.623 ? ? ? 1 1 1 1 H19 ? bmse000023 3 4 1 ? ? 3.623 ? ? ? 1 1 1 1 H20 ? bmse000023 3 5 1 ? ? 3.495 ? ? ? 1 1 1 1 H14 ? bmse000023 3 5 1 ? ? 3.495 ? ? ? 1 1 1 1 H15 ? bmse000023 3 5 1 ? ? 3.495 ? ? ? 1 1 1 1 H19 ? bmse000023 3 5 1 ? ? 3.495 ? ? ? 1 1 1 1 H20 ? bmse000023 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 ? ? bmse000023 3 2 ? ? bmse000023 3 3 ? ? bmse000023 3 4 ? ? bmse000023 3 5 ? ? bmse000023 3 6 ? ? bmse000023 3 7 ? ? bmse000023 3 8 ? ? bmse000023 3 9 ? ? bmse000023 3 10 ? ? bmse000023 3 11 ? ? bmse000023 3 12 ? ? bmse000023 3 13 ? ? bmse000023 3 14 ? ? bmse000023 3 15 ? ? bmse000023 3 16 ? ? bmse000023 3 17 ? ? bmse000023 3 18 ? ? bmse000023 3 19 ? ? bmse000023 3 20 ? ? bmse000023 3 21 ? ? bmse000023 3 22 ? ? bmse000023 3 23 ? ? bmse000023 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 15716807 ? Height bmse000023 3 2 72883400 ? Height bmse000023 3 3 89024016 ? Height bmse000023 3 4 55203884 ? Height bmse000023 3 5 100817088 ? Height bmse000023 3 6 74534256 ? Height bmse000023 3 7 41281644 ? Height bmse000023 3 8 37950292 ? Height bmse000023 3 9 32365612 ? Height bmse000023 3 10 41142816 ? Height bmse000023 3 11 42358492 ? Height bmse000023 3 12 112730744 ? Height bmse000023 3 13 129076304 ? Height bmse000023 3 14 20926638 ? Height bmse000023 3 15 33775120 ? Height bmse000023 3 16 23247684 ? Height bmse000023 3 17 48376284 ? Height bmse000023 3 18 31664160 ? Height bmse000023 3 19 21420956 ? Height bmse000023 3 20 107858944 ? Height bmse000023 3 21 22505800 ? Height bmse000023 3 22 86319256 ? Height bmse000023 3 23 17056908 ? Height bmse000023 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 3.939 ? bmse000023 3 2 1 3.895 ? bmse000023 3 3 1 3.890 ? bmse000023 3 4 1 3.855 ? bmse000023 3 5 1 3.847 ? bmse000023 3 6 1 3.842 ? bmse000023 3 7 1 3.832 ? bmse000023 3 8 1 3.762 ? bmse000023 3 9 1 3.752 ? bmse000023 3 10 1 3.740 ? bmse000023 3 11 1 3.736 ? bmse000023 3 12 1 3.728 ? bmse000023 3 13 1 3.704 ? bmse000023 3 14 1 3.680 ? bmse000023 3 15 1 3.641 ? bmse000023 3 16 1 3.637 ? bmse000023 3 17 1 3.619 ? bmse000023 3 18 1 3.607 ? bmse000023 3 19 1 3.598 ? bmse000023 3 20 1 3.512 ? bmse000023 3 21 1 3.500 ? bmse000023 3 22 1 3.488 ? bmse000023 3 23 1 3.477 ? bmse000023 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 bmse000023 _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 ? ? bmse000023 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 ? ? bmse000023 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000023 4 2 ? ? bmse000023 4 3 ? ? bmse000023 4 4 ? ? bmse000023 4 5 ? ? bmse000023 4 6 ? ? bmse000023 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 1 101.03 ? ? ? ? bmse000023 4 2 1 73.646 ? ? ? ? bmse000023 4 3 1 72.261 ? ? ? ? bmse000023 4 4 1 69.1 ? ? ? ? bmse000023 4 5 1 66.411 ? ? ? ? bmse000023 4 6 1 64.983 ? ? ? ? bmse000023 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 ? ? 101.03 ? ? ? 1 1 1 1 C1 ? bmse000023 4 2 1 ? ? 73.646 ? ? ? 1 1 1 1 C10 ? bmse000023 4 2 1 ? ? 73.646 ? ? ? 1 1 1 1 C2 ? bmse000023 4 2 1 ? ? 73.646 ? ? ? 1 1 1 1 C6 ? bmse000023 4 3 1 ? ? 72.261 ? ? ? 1 1 1 1 C10 ? bmse000023 4 3 1 ? ? 72.261 ? ? ? 1 1 1 1 C2 ? bmse000023 4 3 1 ? ? 72.261 ? ? ? 1 1 1 1 C6 ? bmse000023 4 4 1 ? ? 69.1 ? ? ? 1 1 1 1 C10 ? bmse000023 4 4 1 ? ? 69.1 ? ? ? 1 1 1 1 C2 ? bmse000023 4 4 1 ? ? 69.1 ? ? ? 1 1 1 1 C6 ? bmse000023 4 5 1 ? ? 66.411 ? ? ? 1 1 1 1 C4 ? bmse000023 4 5 1 ? ? 66.411 ? ? ? 1 1 1 1 C8 ? bmse000023 4 6 1 ? ? 64.983 ? ? ? 1 1 1 1 C4 ? bmse000023 4 6 1 ? ? 64.983 ? ? ? 1 1 1 1 C8 ? bmse000023 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 ? ? bmse000023 4 2 ? ? bmse000023 4 3 ? ? bmse000023 4 4 ? ? bmse000023 4 5 ? ? bmse000023 4 6 ? ? bmse000023 4 7 ? ? bmse000023 4 8 ? ? bmse000023 4 9 ? ? bmse000023 4 10 ? ? bmse000023 4 11 ? ? bmse000023 4 12 ? ? bmse000023 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 44121308 ? Height bmse000023 4 2 230272256 ? Height bmse000023 4 3 280704992 ? Height bmse000023 4 4 69896328 ? Height bmse000023 4 5 275434880 ? Height bmse000023 4 6 49479764 ? Height bmse000023 4 7 288203680 ? Height bmse000023 4 8 244544784 ? Height bmse000023 4 9 49684964 ? Height bmse000023 4 10 36860760 ? Height bmse000023 4 11 218814672 ? Height bmse000023 4 12 43680208 ? Height bmse000023 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 1 101.106 ? bmse000023 4 2 1 100.995 ? bmse000023 4 3 1 73.678 ? bmse000023 4 4 1 73.649 ? bmse000023 4 5 1 72.516 ? bmse000023 4 6 1 72.044 ? bmse000023 4 7 1 69.120 ? bmse000023 4 8 1 66.626 ? bmse000023 4 9 1 66.424 ? bmse000023 4 10 1 66.239 ? bmse000023 4 11 1 64.998 ? bmse000023 4 12 1 62.882 ? bmse000023 4 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000023 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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 ? ? bmse000023 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 ? ? bmse000023 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000023 5 2 ? ? bmse000023 5 3 ? ? bmse000023 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 73.672 ? ? ? ? bmse000023 5 2 1 72.508 ? ? ? ? bmse000023 5 3 1 69.114 ? ? ? ? bmse000023 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 ? ? 73.672 ? ? ? 1 1 1 1 C10 ? bmse000023 5 1 1 ? ? 73.672 ? ? ? 1 1 1 1 C2 ? bmse000023 5 1 1 ? ? 73.672 ? ? ? 1 1 1 1 C6 ? bmse000023 5 2 1 ? ? 72.508 ? ? ? 1 1 1 1 C10 ? bmse000023 5 2 1 ? ? 72.508 ? ? ? 1 1 1 1 C2 ? bmse000023 5 2 1 ? ? 72.508 ? ? ? 1 1 1 1 C6 ? bmse000023 5 3 1 ? ? 69.114 ? ? ? 1 1 1 1 C10 ? bmse000023 5 3 1 ? ? 69.114 ? ? ? 1 1 1 1 C2 ? bmse000023 5 3 1 ? ? 69.114 ? ? ? 1 1 1 1 C6 ? bmse000023 5 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000023 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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 ? ? bmse000023 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 ? ? bmse000023 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000023 6 2 ? ? bmse000023 6 3 ? ? bmse000023 6 4 ? ? bmse000023 6 5 ? ? bmse000023 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 73.651 ? positive ? ? bmse000023 6 2 1 72.264 ? positive ? ? bmse000023 6 3 1 69.105 ? positive ? ? bmse000023 6 4 1 66.419 ? negative ? ? bmse000023 6 5 1 64.988 ? negative ? ? bmse000023 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 ? ? 73.651 ? ? ? 1 1 1 1 C10 ? bmse000023 6 1 1 ? ? 73.651 ? ? ? 1 1 1 1 C2 ? bmse000023 6 1 1 ? ? 73.651 ? ? ? 1 1 1 1 C6 ? bmse000023 6 2 1 ? ? 72.264 ? ? ? 1 1 1 1 C10 ? bmse000023 6 2 1 ? ? 72.264 ? ? ? 1 1 1 1 C2 ? bmse000023 6 2 1 ? ? 72.264 ? ? ? 1 1 1 1 C6 ? bmse000023 6 3 1 ? ? 69.105 ? ? ? 1 1 1 1 C10 ? bmse000023 6 3 1 ? ? 69.105 ? ? ? 1 1 1 1 C2 ? bmse000023 6 3 1 ? ? 69.105 ? ? ? 1 1 1 1 C6 ? bmse000023 6 4 1 ? ? 66.419 ? ? ? 1 1 1 1 C4 ? bmse000023 6 4 1 ? ? 66.419 ? ? ? 1 1 1 1 C8 ? bmse000023 6 5 1 ? ? 64.988 ? ? ? 1 1 1 1 C4 ? bmse000023 6 5 1 ? ? 64.988 ? ? ? 1 1 1 1 C8 ? bmse000023 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000023 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _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 ? ? bmse000023 7 2 C 13 "Full C" ? 18225.5360006456 ? ? bmse000023 7 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 ? ? bmse000023 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000023 7 2 ? ? bmse000023 7 3 ? ? bmse000023 7 4 ? ? bmse000023 7 5 ? ? bmse000023 7 6 ? ? bmse000023 7 7 ? ? bmse000023 7 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.847 ? ? ? 1JCH bmse000023 7 1 2 73.677 ? ? ? 1JCH bmse000023 7 2 1 3.894 ? ? ? 1JCH bmse000023 7 2 2 72.437 ? ? ? 1JCH bmse000023 7 3 1 3.845 ? ? ? 1JCH bmse000023 7 3 2 69.088 ? ? ? 1JCH bmse000023 7 4 1 3.714 ? ? ? 1JCH bmse000023 7 4 2 66.545 ? ? ? 1JCH bmse000023 7 5 1 3.501 ? ? ? 1JCH bmse000023 7 5 2 66.607 ? ? ? 1JCH bmse000023 7 6 1 3.745 ? ? ? 1JCH bmse000023 7 6 2 64.932 ? ? ? 1JCH bmse000023 7 7 1 3.623 ? ? ? 1JCH bmse000023 7 7 2 64.932 ? ? ? 1JCH bmse000023 7 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 3.847 ? ? ? 1 1 1 1 H13 ? bmse000023 7 1 1 ? ? 3.847 ? ? ? 1 1 1 1 H17 ? bmse000023 7 1 1 ? ? 3.847 ? ? ? 1 1 1 1 H22 ? bmse000023 7 1 2 ? ? 73.677 ? ? ? 1 1 1 1 C10 ? bmse000023 7 1 2 ? ? 73.677 ? ? ? 1 1 1 1 C2 ? bmse000023 7 1 2 ? ? 73.677 ? ? ? 1 1 1 1 C6 ? bmse000023 7 2 1 ? ? 3.894 ? ? ? 1 1 1 1 H13 ? bmse000023 7 2 1 ? ? 3.894 ? ? ? 1 1 1 1 H17 ? bmse000023 7 2 1 ? ? 3.894 ? ? ? 1 1 1 1 H22 ? bmse000023 7 2 2 ? ? 72.437 ? ? ? 1 1 1 1 C10 ? bmse000023 7 2 2 ? ? 72.437 ? ? ? 1 1 1 1 C2 ? bmse000023 7 2 2 ? ? 72.437 ? ? ? 1 1 1 1 C6 ? bmse000023 7 3 1 ? ? 3.845 ? ? ? 1 1 1 1 H13 ? bmse000023 7 3 1 ? ? 3.845 ? ? ? 1 1 1 1 H17 ? bmse000023 7 3 1 ? ? 3.845 ? ? ? 1 1 1 1 H22 ? bmse000023 7 3 2 ? ? 69.088 ? ? ? 1 1 1 1 C10 ? bmse000023 7 3 2 ? ? 69.088 ? ? ? 1 1 1 1 C2 ? bmse000023 7 3 2 ? ? 69.088 ? ? ? 1 1 1 1 C6 ? bmse000023 7 4 1 ? ? 3.714 ? ? ? 1 1 1 1 H14 ? bmse000023 7 4 1 ? ? 3.714 ? ? ? 1 1 1 1 H15 ? bmse000023 7 4 1 ? ? 3.714 ? ? ? 1 1 1 1 H19 ? bmse000023 7 4 1 ? ? 3.714 ? ? ? 1 1 1 1 H20 ? bmse000023 7 4 2 ? ? 66.545 ? ? ? 1 1 1 1 C4 ? bmse000023 7 4 2 ? ? 66.545 ? ? ? 1 1 1 1 C8 ? bmse000023 7 5 1 ? ? 3.501 ? ? ? 1 1 1 1 H14 ? bmse000023 7 5 1 ? ? 3.501 ? ? ? 1 1 1 1 H15 ? bmse000023 7 5 1 ? ? 3.501 ? ? ? 1 1 1 1 H19 ? bmse000023 7 5 1 ? ? 3.501 ? ? ? 1 1 1 1 H20 ? bmse000023 7 5 2 ? ? 66.607 ? ? ? 1 1 1 1 C4 ? bmse000023 7 5 2 ? ? 66.607 ? ? ? 1 1 1 1 C8 ? bmse000023 7 6 1 ? ? 3.745 ? ? ? 1 1 1 1 H14 ? bmse000023 7 6 1 ? ? 3.745 ? ? ? 1 1 1 1 H15 ? bmse000023 7 6 1 ? ? 3.745 ? ? ? 1 1 1 1 H19 ? bmse000023 7 6 1 ? ? 3.745 ? ? ? 1 1 1 1 H20 ? bmse000023 7 6 2 ? ? 64.932 ? ? ? 1 1 1 1 C4 ? bmse000023 7 6 2 ? ? 64.932 ? ? ? 1 1 1 1 C8 ? bmse000023 7 7 1 ? ? 3.623 ? ? ? 1 1 1 1 H14 ? bmse000023 7 7 1 ? ? 3.623 ? ? ? 1 1 1 1 H15 ? bmse000023 7 7 1 ? ? 3.623 ? ? ? 1 1 1 1 H19 ? bmse000023 7 7 1 ? ? 3.623 ? ? ? 1 1 1 1 H20 ? bmse000023 7 7 2 ? ? 64.932 ? ? ? 1 1 1 1 C4 ? bmse000023 7 7 2 ? ? 64.932 ? ? ? 1 1 1 1 C8 ? bmse000023 7 stop_ save_