data_bmse000010 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000010 _Entry.Title D_fructose _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_fructose 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. ? ? bmse000010 2 Mark Anderson M. E. ? bmse000010 3 John Markley J. L. ? bmse000010 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 bmse000010 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000010 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 28 bmse000010 "1H chemical shifts" 32 bmse000010 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" bmse000010 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000010 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000010 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000010 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000010 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000010 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000010 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000010 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000010 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000010 11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000010 12 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000010 13 2011-01-14 2011-01-14 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000010 14 2011-01-14 2011-01-14 update BMRB "Replaced spectral data with new data and images" bmse000010 15 2011-02-24 2011-02-24 update BMRB "Reprocessed assignments for new data" bmse000010 16 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000010 17 2011-07-07 2011-07-07 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000010 18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000010 19 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000010 20 2012-07-17 2012-07-17 update BMRB "removed existing assignments, existing spectral peaks" bmse000010 21 2012-07-17 2012-07-17 update BMRB "Updating transitions; fixed peak description" bmse000010 22 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000010 23 2012-07-26 2012-07-26 update BMRB "Added HSQC with short sweep widths to experiment list" bmse000010 24 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000010 25 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164863 to database loop" bmse000010 26 2012-09-17 2012-09-17 update BMRB "Fixed bad reference concentrations" bmse000010 27 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000010 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000010 _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. ? bmse000010 1 2 T. Barrett T. ? ? bmse000010 1 3 D. Benson D. A. ? bmse000010 1 4 S. Bryant S. H. ? bmse000010 1 5 K. Canese K. ? ? bmse000010 1 6 V. Chetvenin V. ? ? bmse000010 1 7 D. Church D. M. ? bmse000010 1 8 M. DiCuccio M. ? ? bmse000010 1 9 R. Edgar R. ? ? bmse000010 1 10 S. Federhen S. ? ? bmse000010 1 11 L. Geer L. Y. ? bmse000010 1 12 W. Helmberg W. ? ? bmse000010 1 13 Y. Kapustin Y. ? ? bmse000010 1 14 D. Kenton D. L. ? bmse000010 1 15 O. Khovayko O. ? ? bmse000010 1 16 D. Lipman D. J. ? bmse000010 1 17 T. Madden T. L. ? bmse000010 1 18 D. Maglott D. R. ? bmse000010 1 19 J. Ostell J. ? ? bmse000010 1 20 K. Pruitt K. D. ? bmse000010 1 21 G. Schuler G. D. ? bmse000010 1 22 L. Schriml L. M. ? bmse000010 1 23 E. Sequeira E. ? ? bmse000010 1 24 S. Sherry S. T. ? bmse000010 1 25 K. Sirotkin K. ? ? bmse000010 1 26 A. Souvorov A. ? ? bmse000010 1 27 G. Starchenko G. ? ? bmse000010 1 28 T. Suzek T. O. ? bmse000010 1 29 R. Tatusov R. ? ? bmse000010 1 30 T. Tatusova T. A. ? bmse000010 1 31 L. Bagner L. ? ? bmse000010 1 32 E. Yaschenko E. ? ? bmse000010 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000010 _Assembly.ID 1 _Assembly.Name D-(-)-Fructose _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_fructose 1 $D_fructose yes native no no . . . bmse000010 1 stop_ save_ save_D_fructose _Entity.Sf_category entity _Entity.Sf_framecode D_fructose _Entity.Entry_ID bmse000010 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name D-(-)-Fructose _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 bmse000010 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 bmse000010 _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_fructose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000010 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 bmse000010 _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_fructose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000010 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000010 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-(-)-Fructose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/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_fructose/lit/3395.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/D_fructose/lit/3395.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID beta-D-Fructose synonym bmse000010 1 D-arabino-Hexulose synonym bmse000010 1 D-Fructose synonym bmse000010 1 "Fruit sugar" synonym bmse000010 1 beta-Levulose synonym bmse000010 1 Levulose synonym bmse000010 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)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol IUPAC bmse000010 1 (2R,3S,4R,5R)-2,5-dimethyloltetrahydrofuran-2,3,4-triol IUPAC_TRADITIONAL bmse000010 1 (2R,3S,4R,5R)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol IUPAC_CAS bmse000010 1 (2R,3S,4R,5R)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol IUPAC_OPENEYE bmse000010 1 (2R,3S,4R,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol IUPAC_SYSTEMATIC bmse000010 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]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O bmse000010 1 canonical C(C1C(C(C(O1)(CO)O)O)O)O bmse000010 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 ? ? ? ? 4.2208 0.7694 bmse000010 1 C2 C ? ? ? ? 3.4118 0.1816 bmse000010 1 O3 O ? ? ? ? 5.0298 0.1816 bmse000010 1 C4 C ? ? ? ? 4.8086 1.5784 bmse000010 1 O5 O ? ? ? ? 3.6330 1.5784 bmse000010 1 C6 C ? ? ? ? 3.7208 -0.7694 bmse000010 1 O7 O ? ? ? ? 2.4607 0.4907 bmse000010 1 C8 C ? ? ? ? 4.7208 -0.7694 bmse000010 1 O9 O ? ? ? ? 5.8031 1.4739 bmse000010 1 O10 O ? ? ? ? 3.1330 -1.5784 bmse000010 1 C11 C ? ? ? ? 5.3086 -1.5784 bmse000010 1 O12 O ? ? ? ? 6.3031 -1.4739 bmse000010 1 H13 H ? ? ? ? 3.3148 0.7940 bmse000010 1 H14 H ? ? ? ? 4.9795 2.1744 bmse000010 1 H15 H ? ? ? ? 4.2514 1.8502 bmse000010 1 H16 H ? ? ? ? 3.8852 2.1448 bmse000010 1 H17 H ? ? ? ? 3.1085 -0.6724 bmse000010 1 H18 H ? ? ? ? 2.0000 0.0758 bmse000010 1 H19 H ? ? ? ? 5.3332 -0.6724 bmse000010 1 H20 H ? ? ? ? 6.1676 1.9755 bmse000010 1 H21 H ? ? ? ? 3.3852 -2.1448 bmse000010 1 H22 H ? ? ? ? 4.7514 -1.8502 bmse000010 1 H23 H ? ? ? ? 5.4795 -2.1744 bmse000010 1 H24 H ? ? ? ? 6.6676 -1.9755 bmse000010 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 bmse000010 1 C2 C2 BMRB bmse000010 1 O3 O3 BMRB bmse000010 1 C4 C4 BMRB bmse000010 1 O5 O5 BMRB bmse000010 1 C6 C6 BMRB bmse000010 1 O7 O7 BMRB bmse000010 1 C8 C8 BMRB bmse000010 1 O9 O9 BMRB bmse000010 1 O10 O10 BMRB bmse000010 1 C11 C11 BMRB bmse000010 1 O12 O12 BMRB bmse000010 1 H13 H13 BMRB bmse000010 1 H14 H14 BMRB bmse000010 1 H15 H15 BMRB bmse000010 1 H16 H16 BMRB bmse000010 1 H17 H17 BMRB bmse000010 1 H18 H18 BMRB bmse000010 1 H19 H19 BMRB bmse000010 1 H20 H20 BMRB bmse000010 1 H21 H21 BMRB bmse000010 1 H22 H22 BMRB bmse000010 1 H23 H23 BMRB bmse000010 1 H24 H24 BMRB bmse000010 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 ? bmse000010 1 2 covalent SING C1 O3 ? bmse000010 1 3 covalent SING C1 C4 ? bmse000010 1 4 covalent SING C1 O5 ? bmse000010 1 5 covalent SING C2 C6 ? bmse000010 1 6 covalent SING C2 O7 ? bmse000010 1 7 covalent SING C2 H13 ? bmse000010 1 8 covalent SING O3 C8 ? bmse000010 1 9 covalent SING C4 O9 ? bmse000010 1 10 covalent SING C4 H14 ? bmse000010 1 11 covalent SING C4 H15 ? bmse000010 1 12 covalent SING O5 H16 ? bmse000010 1 13 covalent SING C6 C8 ? bmse000010 1 14 covalent SING C6 O10 ? bmse000010 1 15 covalent SING C6 H17 ? bmse000010 1 16 covalent SING O7 H18 ? bmse000010 1 17 covalent SING C8 C11 ? bmse000010 1 18 covalent SING C8 H19 ? bmse000010 1 19 covalent SING O9 H20 ? bmse000010 1 20 covalent SING O10 H21 ? bmse000010 1 21 covalent SING C11 O12 ? bmse000010 1 22 covalent SING C11 H22 ? bmse000010 1 23 covalent SING C11 H23 ? bmse000010 1 24 covalent SING O12 H24 ? bmse000010 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 85164863 sid ? D-(-)-Fructose ? "matching entry" ? bmse000010 1 no PubChem 3848329 sid ? D-(-)-Fructose ? "matching entry" ? bmse000010 1 no PubChem 439709 cid ? D-(-)-Fructose ? "matching entry" ? bmse000010 1 no PubChem 3395 sid ? D-(-)-Fructose ? "matching entry" ? bmse000010 1 no KEGG C00095 "compound ID" ? D-(-)-Fructose ? "matching entry" ? bmse000010 1 no "CAS Registry" 53188-23-1 "registry number" ? D-(-)-Fructose ? "matching entry" ? bmse000010 1 no CHEBI 15824 ? ? D-(-)-Fructose ? "matching entry" ? bmse000010 1 no PDB FRU "Chemical Component" ? D-(-)-Fructose ? "matching entry" ? bmse000010 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 bmse000010 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000010 _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-fructose "natural abundance" 1 $D_fructose ? Solute 100 ? ? mM ? sigma/aldrich D-fructose ? bmse000010 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000010 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000010 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000010 1 5 DSS ? ? ? ? Reference 500 ? ? uM ? ? ? ? bmse000010 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000010 _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-fructose "natural abundance" 1 $D_fructose ? Solute 0.5 ? ? mM ? sigma/aldrich D-fructose ? bmse000010 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000010 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000010 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000010 2 5 DSS ? ? ? ? Reference 2.5 ? ? uM ? ? ? ? bmse000010 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000010 _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-fructose "natural abundance" 1 $D_fructose ? Solute 2.0 ? ? mM ? sigma/aldrich D-fructose ? bmse000010 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000010 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000010 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000010 3 5 DSS ? ? ? ? Reference 10 ? ? uM ? ? ? ? bmse000010 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 bmse000010 _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 bmse000010 1 temperature 298 ? K bmse000010 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000010 _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" ? ? bmse000010 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000010 1 Processing bmse000010 1 "Data analysis" bmse000010 1 "Peak picking" bmse000010 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000010 _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 bmse000010 _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 ? ? bmse000010 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000010 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000010 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000010 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000010 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000010 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000010 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000010 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000010 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000010 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000010 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_fructose/nmr/bmse000010/1H.5/* "Time-domain (raw spectral data)" ? bmse000010 1 1 standards/D_fructose/nmr/bmse000010/spectra_png/1H.5/00.png "Spectral image" ? bmse000010 1 1 standards/D_fructose/nmr/bmse000010/spectra_png/1H.5/01.png "Spectral image" ? bmse000010 1 2 standards/D_fructose/nmr/bmse000010/1H_2/* "Time-domain (raw spectral data)" ? bmse000010 1 2 standards/D_fructose/nmr/bmse000010/spectra_png/1H_2/00.png "Spectral image" ? bmse000010 1 2 standards/D_fructose/nmr/bmse000010/spectra_png/1H_2/01.png "Spectral image" ? bmse000010 1 2 standards/D_fructose/nmr/bmse000010/spectra_png/1H_2/02.png "Spectral image" ? bmse000010 1 3 standards/D_fructose/nmr/bmse000010/1H/* "Time-domain (raw spectral data)" ? bmse000010 1 3 standards/D_fructose/nmr/bmse000010/spectra_png/1H/00.png "Spectral image" ? bmse000010 1 3 standards/D_fructose/nmr/bmse000010/spectra_png/1H/01.png "Spectral image" ? bmse000010 1 3 standards/D_fructose/nmr/bmse000010/spectra_png/1H/02.png "Spectral image" ? bmse000010 1 4 standards/D_fructose/nmr/bmse000010/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000010 1 4 standards/D_fructose/nmr/bmse000010/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000010 1 4 standards/D_fructose/nmr/bmse000010/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000010 1 5 standards/D_fructose/nmr/bmse000010/13C/* "Time-domain (raw spectral data)" ? bmse000010 1 5 standards/D_fructose/nmr/bmse000010/spectra_png/13C/00.png "Spectral image" ? bmse000010 1 5 standards/D_fructose/nmr/bmse000010/spectra_png/13C/01.png "Spectral image" ? bmse000010 1 6 standards/D_fructose/nmr/bmse000010/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000010 1 6 standards/D_fructose/nmr/bmse000010/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000010 1 6 standards/D_fructose/nmr/bmse000010/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000010 1 7 standards/D_fructose/nmr/bmse000010/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000010 1 7 standards/D_fructose/nmr/bmse000010/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000010 1 7 standards/D_fructose/nmr/bmse000010/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000010 1 8 standards/D_fructose/nmr/bmse000010/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000010 1 8 standards/D_fructose/nmr/bmse000010/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000010 1 8 standards/D_fructose/nmr/bmse000010/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000010 1 9 standards/D_fructose/nmr/bmse000010/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000010 1 9 standards/D_fructose/nmr/bmse000010/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000010 1 9 standards/D_fructose/nmr/bmse000010/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000010 1 10 standards/D_fructose/nmr/bmse000010/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000010 1 10 standards/D_fructose/nmr/bmse000010/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000010 1 10 standards/D_fructose/nmr/bmse000010/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000010 1 11 standards/D_fructose/nmr/bmse000010/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000010 1 11 standards/D_fructose/nmr/bmse000010/spectra_png/1H_13C_HSQC_SW_small/ "Spectral image" ? bmse000010 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 bmse000010 _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 ? ? ? bmse000010 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000010 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 bmse000010 _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 bmse000010 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000010 1 3 "1D 1H" 1 $sample_1 bmse000010 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000010 1 5 "1D 13C" 1 $sample_1 bmse000010 1 6 "1D DEPT90" 1 $sample_1 bmse000010 1 7 "1D DEPT135" 1 $sample_1 bmse000010 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000010 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000010 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000010 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 ? ? bmse000010 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 13 104.234 ? ? 1 ? ? ? C1 ? bmse000010 1 2 1 1 1 C1 C 13 100.824 ? ? 1 ? ? ? C1 ? bmse000010 1 3 1 1 1 C2 C 13 83.400 ? ? 4 ? ? ? C2 ? bmse000010 1 4 1 1 1 C2 C 13 78.032 ? ? 4 ? ? ? C2 ? bmse000010 1 5 1 1 1 C2 C 13 77.122 ? ? 4 ? ? ? C2 ? bmse000010 1 6 1 1 1 C2 C 13 72.393 ? ? 4 ? ? ? C2 ? bmse000010 1 7 1 1 1 C2 C 13 71.926 ? ? 4 ? ? ? C2 ? bmse000010 1 8 1 1 1 C2 C 13 70.232 ? ? 4 ? ? ? C2 ? bmse000010 1 9 1 1 1 C4 C 13 66.572 ? ? 4 ? ? ? C4 ? bmse000010 1 10 1 1 1 C4 C 13 66.093 ? ? 4 ? ? ? C4 ? bmse000010 1 11 1 1 1 C4 C 13 65.322 ? ? 4 ? ? ? C4 ? bmse000010 1 12 1 1 1 C4 C 13 65.105 ? ? 4 ? ? ? C4 ? bmse000010 1 13 1 1 1 C6 C 13 83.400 ? ? 4 ? ? ? C6 ? bmse000010 1 14 1 1 1 C6 C 13 78.032 ? ? 4 ? ? ? C6 ? bmse000010 1 15 1 1 1 C6 C 13 77.122 ? ? 4 ? ? ? C6 ? bmse000010 1 16 1 1 1 C6 C 13 72.393 ? ? 4 ? ? ? C6 ? bmse000010 1 17 1 1 1 C6 C 13 71.926 ? ? 4 ? ? ? C6 ? bmse000010 1 18 1 1 1 C6 C 13 70.232 ? ? 4 ? ? ? C6 ? bmse000010 1 19 1 1 1 C8 C 13 83.400 ? ? 4 ? ? ? C8 ? bmse000010 1 20 1 1 1 C8 C 13 78.032 ? ? 4 ? ? ? C8 ? bmse000010 1 21 1 1 1 C8 C 13 77.122 ? ? 4 ? ? ? C8 ? bmse000010 1 22 1 1 1 C8 C 13 72.393 ? ? 4 ? ? ? C8 ? bmse000010 1 23 1 1 1 C8 C 13 71.926 ? ? 4 ? ? ? C8 ? bmse000010 1 24 1 1 1 C8 C 13 70.232 ? ? 4 ? ? ? C8 ? bmse000010 1 25 1 1 1 C11 C 13 66.572 ? ? 4 ? ? ? C11 ? bmse000010 1 26 1 1 1 C11 C 13 66.093 ? ? 4 ? ? ? C11 ? bmse000010 1 27 1 1 1 C11 C 13 65.322 ? ? 4 ? ? ? C11 ? bmse000010 1 28 1 1 1 C11 C 13 65.105 ? ? 4 ? ? ? C11 ? bmse000010 1 29 1 1 1 H13 H 1 4.106 ? ? 4 ? ? ? H13 ? bmse000010 1 30 1 1 1 H13 H 1 3.986 ? ? 4 ? ? ? H13 ? bmse000010 1 31 1 1 1 H13 H 1 3.886 ? ? 4 ? ? ? H13 ? bmse000010 1 32 1 1 1 H13 H 1 3.806 ? ? 4 ? ? ? H13 ? bmse000010 1 33 1 1 1 H14 H 1 4.030 ? ? 4 ? ? ? H14 ? bmse000010 1 34 1 1 1 H14 H 1 4.005 ? ? 4 ? ? ? H14 ? bmse000010 1 35 1 1 1 H14 H 1 3.806 ? ? 4 ? ? ? H14 ? bmse000010 1 36 1 1 1 H14 H 1 3.683 ? ? 4 ? ? ? H14 ? bmse000010 1 37 1 1 1 H14 H 1 3.550 ? ? 4 ? ? ? H14 ? bmse000010 1 38 1 1 1 H15 H 1 4.030 ? ? 4 ? ? ? H15 ? bmse000010 1 39 1 1 1 H15 H 1 4.005 ? ? 4 ? ? ? H15 ? bmse000010 1 40 1 1 1 H15 H 1 3.806 ? ? 4 ? ? ? H15 ? bmse000010 1 41 1 1 1 H15 H 1 3.683 ? ? 4 ? ? ? H15 ? bmse000010 1 42 1 1 1 H15 H 1 3.550 ? ? 4 ? ? ? H15 ? bmse000010 1 43 1 1 1 H17 H 1 4.106 ? ? 4 ? ? ? H17 ? bmse000010 1 44 1 1 1 H17 H 1 3.986 ? ? 4 ? ? ? H17 ? bmse000010 1 45 1 1 1 H17 H 1 3.886 ? ? 4 ? ? ? H17 ? bmse000010 1 46 1 1 1 H17 H 1 3.806 ? ? 4 ? ? ? H17 ? bmse000010 1 47 1 1 1 H19 H 1 4.106 ? ? 4 ? ? ? H19 ? bmse000010 1 48 1 1 1 H19 H 1 3.986 ? ? 4 ? ? ? H19 ? bmse000010 1 49 1 1 1 H19 H 1 3.886 ? ? 4 ? ? ? H19 ? bmse000010 1 50 1 1 1 H19 H 1 3.806 ? ? 4 ? ? ? H19 ? bmse000010 1 51 1 1 1 H22 H 1 4.030 ? ? 4 ? ? ? H22 ? bmse000010 1 52 1 1 1 H22 H 1 4.005 ? ? 4 ? ? ? H22 ? bmse000010 1 53 1 1 1 H22 H 1 3.806 ? ? 4 ? ? ? H22 ? bmse000010 1 54 1 1 1 H22 H 1 3.683 ? ? 4 ? ? ? H22 ? bmse000010 1 55 1 1 1 H22 H 1 3.550 ? ? 4 ? ? ? H22 ? bmse000010 1 56 1 1 1 H23 H 1 4.030 ? ? 4 ? ? ? H23 ? bmse000010 1 57 1 1 1 H23 H 1 4.005 ? ? 4 ? ? ? H23 ? bmse000010 1 58 1 1 1 H23 H 1 3.806 ? ? 4 ? ? ? H23 ? bmse000010 1 59 1 1 1 H23 H 1 3.683 ? ? 4 ? ? ? H23 ? bmse000010 1 60 1 1 1 H23 H 1 3.550 ? ? 4 ? ? ? H23 ? bmse000010 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 3 bmse000010 1 1 13 bmse000010 1 1 19 bmse000010 1 2 4 bmse000010 1 2 14 bmse000010 1 2 20 bmse000010 1 3 5 bmse000010 1 3 15 bmse000010 1 3 21 bmse000010 1 4 6 bmse000010 1 4 16 bmse000010 1 4 22 bmse000010 1 5 7 bmse000010 1 5 17 bmse000010 1 5 23 bmse000010 1 6 8 bmse000010 1 6 18 bmse000010 1 6 24 bmse000010 1 7 9 bmse000010 1 7 25 bmse000010 1 8 10 bmse000010 1 8 26 bmse000010 1 9 11 bmse000010 1 9 27 bmse000010 1 10 12 bmse000010 1 10 28 bmse000010 1 11 29 bmse000010 1 11 43 bmse000010 1 11 47 bmse000010 1 12 30 bmse000010 1 12 44 bmse000010 1 12 48 bmse000010 1 13 31 bmse000010 1 13 45 bmse000010 1 13 49 bmse000010 1 14 32 bmse000010 1 14 35 bmse000010 1 14 40 bmse000010 1 14 46 bmse000010 1 14 50 bmse000010 1 14 53 bmse000010 1 14 58 bmse000010 1 15 33 bmse000010 1 15 38 bmse000010 1 15 51 bmse000010 1 15 56 bmse000010 1 16 34 bmse000010 1 16 39 bmse000010 1 16 52 bmse000010 1 16 57 bmse000010 1 17 36 bmse000010 1 17 41 bmse000010 1 17 54 bmse000010 1 17 59 bmse000010 1 18 37 bmse000010 1 18 42 bmse000010 1 18 55 bmse000010 1 18 60 bmse000010 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 bmse000010 _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 ? ? bmse000010 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 ? ? bmse000010 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 ? ? bmse000010 1 2 ? ? bmse000010 1 3 ? ? bmse000010 1 4 ? ? bmse000010 1 5 ? ? bmse000010 1 6 ? ? bmse000010 1 7 ? ? bmse000010 1 8 ? ? bmse000010 1 9 ? ? bmse000010 1 10 ? ? bmse000010 1 11 ? ? bmse000010 1 12 ? ? bmse000010 1 13 ? ? bmse000010 1 14 ? ? bmse000010 1 15 ? ? bmse000010 1 16 ? ? bmse000010 1 17 ? ? bmse000010 1 18 ? ? bmse000010 1 19 ? ? bmse000010 1 20 ? ? bmse000010 1 21 ? ? bmse000010 1 22 ? ? bmse000010 1 23 ? ? bmse000010 1 24 ? ? bmse000010 1 25 ? ? bmse000010 1 26 ? ? bmse000010 1 27 ? ? bmse000010 1 28 ? ? bmse000010 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 0.88 ? Height bmse000010 1 2 0.61 ? Height bmse000010 1 3 1.57 ? Height bmse000010 1 4 1.89 ? Height bmse000010 1 5 1.43 ? Height bmse000010 1 6 1.55 ? Height bmse000010 1 7 1.53 ? Height bmse000010 1 8 1.13 ? Height bmse000010 1 9 0.93 ? Height bmse000010 1 10 1.58 ? Height bmse000010 1 11 1.43 ? Height bmse000010 1 12 0.51 ? Height bmse000010 1 13 2.54 ? Height bmse000010 1 14 0.49 ? Height bmse000010 1 15 1.84 ? Height bmse000010 1 16 2.24 ? Height bmse000010 1 17 1.51 ? Height bmse000010 1 18 1.59 ? Height bmse000010 1 19 3.04 ? Height bmse000010 1 20 1.52 ? Height bmse000010 1 21 1.64 ? Height bmse000010 1 22 0.50 ? Height bmse000010 1 23 0.35 ? Height bmse000010 1 24 0.48 ? Height bmse000010 1 25 0.74 ? Height bmse000010 1 26 2.79 ? Height bmse000010 1 27 0.77 ? Height bmse000010 1 28 2.14 ? Height bmse000010 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 4.1111 ? bmse000010 1 2 1 4.1027 ? bmse000010 1 3 1 4.0308 ? bmse000010 1 4 1 4.0051 ? bmse000010 1 5 1 3.9880 ? bmse000010 1 6 1 3.9847 ? bmse000010 1 7 1 3.9815 ? bmse000010 1 8 1 3.9006 ? bmse000010 1 9 1 3.8937 ? bmse000010 1 10 1 3.8806 ? bmse000010 1 11 1 3.8737 ? bmse000010 1 12 1 3.8065 ? bmse000010 1 13 1 3.7965 ? bmse000010 1 14 1 3.7830 ? bmse000010 1 15 1 3.7764 ? bmse000010 1 16 1 3.7166 ? bmse000010 1 17 1 3.7071 ? bmse000010 1 18 1 3.7036 ? bmse000010 1 19 1 3.6931 ? bmse000010 1 20 1 3.6814 ? bmse000010 1 21 1 3.6782 ? bmse000010 1 22 1 3.6670 ? bmse000010 1 23 1 3.6547 ? bmse000010 1 24 1 3.6418 ? bmse000010 1 25 1 3.5704 ? bmse000010 1 26 1 3.5558 ? bmse000010 1 27 1 3.5451 ? bmse000010 1 28 1 3.5324 ? bmse000010 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 bmse000010 _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 ? ? bmse000010 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 ? ? bmse000010 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 ? ? bmse000010 2 2 ? ? bmse000010 2 3 ? ? bmse000010 2 4 ? ? bmse000010 2 5 ? ? bmse000010 2 6 ? ? bmse000010 2 7 ? ? bmse000010 2 8 ? ? bmse000010 2 9 ? ? bmse000010 2 10 ? ? bmse000010 2 11 ? ? bmse000010 2 12 ? ? bmse000010 2 13 ? ? bmse000010 2 14 ? ? bmse000010 2 15 ? ? bmse000010 2 16 ? ? bmse000010 2 17 ? ? bmse000010 2 18 ? ? bmse000010 2 19 ? ? bmse000010 2 20 ? ? bmse000010 2 21 ? ? bmse000010 2 22 ? ? bmse000010 2 23 ? ? bmse000010 2 24 ? ? bmse000010 2 25 ? ? bmse000010 2 26 ? ? bmse000010 2 27 ? ? bmse000010 2 28 ? ? bmse000010 2 29 ? ? bmse000010 2 30 ? ? bmse000010 2 31 ? ? bmse000010 2 32 ? ? bmse000010 2 33 ? ? bmse000010 2 34 ? ? bmse000010 2 35 ? ? bmse000010 2 36 ? ? bmse000010 2 37 ? ? bmse000010 2 38 ? ? bmse000010 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 0.67 ? Height bmse000010 2 2 0.37 ? Height bmse000010 2 3 0.44 ? Height bmse000010 2 4 0.84 ? Height bmse000010 2 5 0.87 ? Height bmse000010 2 6 0.95 ? Height bmse000010 2 7 1.05 ? Height bmse000010 2 8 0.83 ? Height bmse000010 2 9 0.89 ? Height bmse000010 2 10 0.86 ? Height bmse000010 2 11 0.17 ? Height bmse000010 2 12 0.77 ? Height bmse000010 2 13 0.62 ? Height bmse000010 2 14 1.09 ? Height bmse000010 2 15 0.98 ? Height bmse000010 2 16 0.13 ? Height bmse000010 2 17 0.17 ? Height bmse000010 2 18 0.14 ? Height bmse000010 2 19 0.30 ? Height bmse000010 2 20 1.92 ? Height bmse000010 2 21 0.29 ? Height bmse000010 2 22 1.37 ? Height bmse000010 2 23 1.33 ? Height bmse000010 2 24 0.88 ? Height bmse000010 2 25 0.90 ? Height bmse000010 2 26 1.78 ? Height bmse000010 2 27 0.86 ? Height bmse000010 2 28 0.89 ? Height bmse000010 2 29 0.26 ? Height bmse000010 2 30 0.19 ? Height bmse000010 2 31 0.25 ? Height bmse000010 2 32 0.18 ? Height bmse000010 2 33 0.17 ? Height bmse000010 2 34 0.47 ? Height bmse000010 2 35 1.68 ? Height bmse000010 2 36 0.47 ? Height bmse000010 2 37 1.30 ? Height bmse000010 2 38 0.18 ? Height bmse000010 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 4.1114 ? bmse000010 2 2 1 4.1057 ? bmse000010 2 3 1 4.1025 ? bmse000010 2 4 1 4.0329 ? bmse000010 2 5 1 4.0308 ? bmse000010 2 6 1 4.0072 ? bmse000010 2 7 1 4.0051 ? bmse000010 2 8 1 3.9880 ? bmse000010 2 9 1 3.9847 ? bmse000010 2 10 1 3.9813 ? bmse000010 2 11 1 3.9305 ? bmse000010 2 12 1 3.9007 ? bmse000010 2 13 1 3.8938 ? bmse000010 2 14 1 3.8806 ? bmse000010 2 15 1 3.8737 ? bmse000010 2 16 1 3.8293 ? bmse000010 2 17 1 3.8207 ? bmse000010 2 18 1 3.8143 ? bmse000010 2 19 1 3.8071 ? bmse000010 2 20 1 3.7964 ? bmse000010 2 21 1 3.7833 ? bmse000010 2 22 1 3.7763 ? bmse000010 2 23 1 3.7168 ? bmse000010 2 24 1 3.7069 ? bmse000010 2 25 1 3.7032 ? bmse000010 2 26 1 3.6933 ? bmse000010 2 27 1 3.6813 ? bmse000010 2 28 1 3.6779 ? bmse000010 2 29 1 3.6667 ? bmse000010 2 30 1 3.6545 ? bmse000010 2 31 1 3.6415 ? bmse000010 2 32 1 3.6375 ? bmse000010 2 33 1 3.5943 ? bmse000010 2 34 1 3.5701 ? bmse000010 2 35 1 3.5555 ? bmse000010 2 36 1 3.5447 ? bmse000010 2 37 1 3.5320 ? bmse000010 2 38 1 3.5204 ? bmse000010 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 bmse000010 _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 ? ? bmse000010 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 ? ? bmse000010 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000010 3 2 ? ? bmse000010 3 3 ? ? bmse000010 3 4 ? ? bmse000010 3 5 ? ? bmse000010 3 6 ? ? bmse000010 3 7 ? ? bmse000010 3 8 ? ? bmse000010 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 1.6 ? integration bmse000010 3 2 1.9 ? integration bmse000010 3 3 2.2 ? integration bmse000010 3 4 3.5 ? integration bmse000010 3 5 3 0.5 integration bmse000010 3 6 4.8 ? integration bmse000010 3 7 10.2 ? integration bmse000010 3 8 6.1 ? integration bmse000010 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 4.106 ? ? ? m bmse000010 3 2 1 4.03 ? ? ? d bmse000010 3 3 1 4.005 ? ? ? d bmse000010 3 4 1 3.986 ? ? ? m bmse000010 3 5 1 3.886 ? ? ? dd bmse000010 3 6 1 3.806 ? ? ? m bmse000010 3 7 1 3.683 ? ? ? m bmse000010 3 8 1 3.55 ? ? ? m bmse000010 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 ? ? 4.106 ? ? ? 1 1 1 1 H13 ? bmse000010 3 1 1 ? ? 4.106 ? ? ? 1 1 1 1 H17 ? bmse000010 3 1 1 ? ? 4.106 ? ? ? 1 1 1 1 H19 ? bmse000010 3 2 1 ? ? 4.03 ? ? ? 1 1 1 1 H14 ? bmse000010 3 2 1 ? ? 4.03 ? ? ? 1 1 1 1 H15 ? bmse000010 3 2 1 ? ? 4.03 ? ? ? 1 1 1 1 H22 ? bmse000010 3 2 1 ? ? 4.03 ? ? ? 1 1 1 1 H23 ? bmse000010 3 3 1 ? ? 4.005 ? ? ? 1 1 1 1 H14 ? bmse000010 3 3 1 ? ? 4.005 ? ? ? 1 1 1 1 H15 ? bmse000010 3 3 1 ? ? 4.005 ? ? ? 1 1 1 1 H22 ? bmse000010 3 3 1 ? ? 4.005 ? ? ? 1 1 1 1 H23 ? bmse000010 3 4 1 ? ? 3.986 ? ? ? 1 1 1 1 H13 ? bmse000010 3 4 1 ? ? 3.986 ? ? ? 1 1 1 1 H17 ? bmse000010 3 4 1 ? ? 3.986 ? ? ? 1 1 1 1 H19 ? bmse000010 3 5 1 ? ? 3.886 ? ? ? 1 1 1 1 H13 ? bmse000010 3 5 1 ? ? 3.886 ? ? ? 1 1 1 1 H17 ? bmse000010 3 5 1 ? ? 3.886 ? ? ? 1 1 1 1 H19 ? bmse000010 3 6 1 ? ? 3.806 ? ? ? 1 1 1 1 H13 ? bmse000010 3 6 1 ? ? 3.806 ? ? ? 1 1 1 1 H14 ? bmse000010 3 6 1 ? ? 3.806 ? ? ? 1 1 1 1 H15 ? bmse000010 3 6 1 ? ? 3.806 ? ? ? 1 1 1 1 H17 ? bmse000010 3 6 1 ? ? 3.806 ? ? ? 1 1 1 1 H19 ? bmse000010 3 6 1 ? ? 3.806 ? ? ? 1 1 1 1 H22 ? bmse000010 3 6 1 ? ? 3.806 ? ? ? 1 1 1 1 H23 ? bmse000010 3 7 1 ? ? 3.683 ? ? ? 1 1 1 1 H14 ? bmse000010 3 7 1 ? ? 3.683 ? ? ? 1 1 1 1 H15 ? bmse000010 3 7 1 ? ? 3.683 ? ? ? 1 1 1 1 H22 ? bmse000010 3 7 1 ? ? 3.683 ? ? ? 1 1 1 1 H23 ? bmse000010 3 8 1 ? ? 3.55 ? ? ? 1 1 1 1 H14 ? bmse000010 3 8 1 ? ? 3.55 ? ? ? 1 1 1 1 H15 ? bmse000010 3 8 1 ? ? 3.55 ? ? ? 1 1 1 1 H22 ? bmse000010 3 8 1 ? ? 3.55 ? ? ? 1 1 1 1 H23 ? bmse000010 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 ? ? bmse000010 3 2 ? ? bmse000010 3 3 ? ? bmse000010 3 4 ? ? bmse000010 3 5 ? ? bmse000010 3 6 ? ? bmse000010 3 7 ? ? bmse000010 3 8 ? ? bmse000010 3 9 ? ? bmse000010 3 10 ? ? bmse000010 3 11 ? ? bmse000010 3 12 ? ? bmse000010 3 13 ? ? bmse000010 3 14 ? ? bmse000010 3 15 ? ? bmse000010 3 16 ? ? bmse000010 3 17 ? ? bmse000010 3 18 ? ? bmse000010 3 19 ? ? bmse000010 3 20 ? ? bmse000010 3 21 ? ? bmse000010 3 22 ? ? bmse000010 3 23 ? ? bmse000010 3 24 ? ? bmse000010 3 25 ? ? bmse000010 3 26 ? ? bmse000010 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 23187020 ? Height bmse000010 3 2 21032106 ? Height bmse000010 3 3 43092404 ? Height bmse000010 3 4 52634340 ? Height bmse000010 3 5 48896212 ? Height bmse000010 3 6 22196826 ? Height bmse000010 3 7 19437730 ? Height bmse000010 3 8 31207500 ? Height bmse000010 3 9 28250174 ? Height bmse000010 3 10 10487905 ? Height bmse000010 3 11 19107200 ? Height bmse000010 3 12 46223876 ? Height bmse000010 3 13 35521980 ? Height bmse000010 3 14 59880612 ? Height bmse000010 3 15 51880680 ? Height bmse000010 3 16 75208064 ? Height bmse000010 3 17 50337844 ? Height bmse000010 3 18 17634272 ? Height bmse000010 3 19 10423708 ? Height bmse000010 3 20 18526450 ? Height bmse000010 3 21 8473112 ? Height bmse000010 3 22 27468246 ? Height bmse000010 3 23 63485844 ? Height bmse000010 3 24 29648620 ? Height bmse000010 3 25 48156524 ? Height bmse000010 3 26 10794677 ? Height bmse000010 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 4.107 ? bmse000010 3 2 1 4.101 ? bmse000010 3 3 1 4.029 ? bmse000010 3 4 1 4.003 ? bmse000010 3 5 1 3.985 ? bmse000010 3 6 1 3.900 ? bmse000010 3 7 1 3.893 ? bmse000010 3 8 1 3.879 ? bmse000010 3 9 1 3.872 ? bmse000010 3 10 1 3.818 ? bmse000010 3 11 1 3.804 ? bmse000010 3 12 1 3.795 ? bmse000010 3 13 1 3.775 ? bmse000010 3 14 1 3.713 ? bmse000010 3 15 1 3.709 ? bmse000010 3 16 1 3.690 ? bmse000010 3 17 1 3.679 ? bmse000010 3 18 1 3.668 ? bmse000010 3 19 1 3.655 ? bmse000010 3 20 1 3.643 ? bmse000010 3 21 1 3.596 ? bmse000010 3 22 1 3.571 ? bmse000010 3 23 1 3.559 ? bmse000010 3 24 1 3.548 ? bmse000010 3 25 1 3.536 ? bmse000010 3 26 1 3.524 ? bmse000010 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 bmse000010 _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 ? ? bmse000010 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 ? ? bmse000010 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000010 4 2 ? ? bmse000010 4 3 ? ? bmse000010 4 4 ? ? bmse000010 4 5 ? ? bmse000010 4 6 ? ? bmse000010 4 7 ? ? bmse000010 4 8 ? ? bmse000010 4 9 ? ? bmse000010 4 10 ? ? bmse000010 4 11 ? ? bmse000010 4 12 ? ? bmse000010 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 1 104.234 ? ? ? ? bmse000010 4 2 1 100.824 ? ? ? ? bmse000010 4 3 1 83.4 ? ? ? ? bmse000010 4 4 1 78.032 ? ? ? ? bmse000010 4 5 1 77.122 ? ? ? ? bmse000010 4 6 1 72.393 ? ? ? ? bmse000010 4 7 1 71.926 ? ? ? ? bmse000010 4 8 1 70.231 ? ? ? ? bmse000010 4 9 1 66.572 ? ? ? ? bmse000010 4 10 1 66.093 ? ? ? ? bmse000010 4 11 1 65.322 ? ? ? ? bmse000010 4 12 1 65.105 ? ? ? ? bmse000010 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 ? ? 104.234 ? ? ? 1 1 1 1 C1 ? bmse000010 4 2 1 ? ? 100.824 ? ? ? 1 1 1 1 C1 ? bmse000010 4 3 1 ? ? 83.4 ? ? ? 1 1 1 1 C2 ? bmse000010 4 3 1 ? ? 83.4 ? ? ? 1 1 1 1 C6 ? bmse000010 4 3 1 ? ? 83.4 ? ? ? 1 1 1 1 C8 ? bmse000010 4 4 1 ? ? 78.032 ? ? ? 1 1 1 1 C2 ? bmse000010 4 4 1 ? ? 78.032 ? ? ? 1 1 1 1 C6 ? bmse000010 4 4 1 ? ? 78.032 ? ? ? 1 1 1 1 C8 ? bmse000010 4 5 1 ? ? 77.122 ? ? ? 1 1 1 1 C2 ? bmse000010 4 5 1 ? ? 77.122 ? ? ? 1 1 1 1 C6 ? bmse000010 4 5 1 ? ? 77.122 ? ? ? 1 1 1 1 C8 ? bmse000010 4 6 1 ? ? 72.393 ? ? ? 1 1 1 1 C2 ? bmse000010 4 6 1 ? ? 72.393 ? ? ? 1 1 1 1 C6 ? bmse000010 4 6 1 ? ? 72.393 ? ? ? 1 1 1 1 C8 ? bmse000010 4 7 1 ? ? 71.926 ? ? ? 1 1 1 1 C2 ? bmse000010 4 7 1 ? ? 71.926 ? ? ? 1 1 1 1 C6 ? bmse000010 4 7 1 ? ? 71.926 ? ? ? 1 1 1 1 C8 ? bmse000010 4 8 1 ? ? 70.231 ? ? ? 1 1 1 1 C2 ? bmse000010 4 8 1 ? ? 70.231 ? ? ? 1 1 1 1 C6 ? bmse000010 4 8 1 ? ? 70.231 ? ? ? 1 1 1 1 C8 ? bmse000010 4 9 1 ? ? 66.572 ? ? ? 1 1 1 1 C11 ? bmse000010 4 9 1 ? ? 66.572 ? ? ? 1 1 1 1 C4 ? bmse000010 4 10 1 ? ? 66.093 ? ? ? 1 1 1 1 C11 ? bmse000010 4 10 1 ? ? 66.093 ? ? ? 1 1 1 1 C4 ? bmse000010 4 11 1 ? ? 65.322 ? ? ? 1 1 1 1 C11 ? bmse000010 4 11 1 ? ? 65.322 ? ? ? 1 1 1 1 C4 ? bmse000010 4 12 1 ? ? 65.105 ? ? ? 1 1 1 1 C11 ? bmse000010 4 12 1 ? ? 65.105 ? ? ? 1 1 1 1 C4 ? bmse000010 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 ? ? bmse000010 4 2 ? ? bmse000010 4 3 ? ? bmse000010 4 4 ? ? bmse000010 4 5 ? ? bmse000010 4 6 ? ? bmse000010 4 7 ? ? bmse000010 4 8 ? ? bmse000010 4 9 ? ? bmse000010 4 10 ? ? bmse000010 4 11 ? ? bmse000010 4 12 ? ? bmse000010 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 47602176 ? Height bmse000010 4 2 180977152 ? Height bmse000010 4 3 69295080 ? Height bmse000010 4 4 68508520 ? Height bmse000010 4 5 66946952 ? Height bmse000010 4 6 194287456 ? Height bmse000010 4 7 218465184 ? Height bmse000010 4 8 170988432 ? Height bmse000010 4 9 201665792 ? Height bmse000010 4 10 198100432 ? Height bmse000010 4 11 60200272 ? Height bmse000010 4 12 61569076 ? Height bmse000010 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 1 104.253 ? bmse000010 4 2 1 100.846 ? bmse000010 4 3 1 83.420 ? bmse000010 4 4 1 78.052 ? bmse000010 4 5 1 77.141 ? bmse000010 4 6 1 72.411 ? bmse000010 4 7 1 71.946 ? bmse000010 4 8 1 70.242 ? bmse000010 4 9 1 66.590 ? bmse000010 4 10 1 66.113 ? bmse000010 4 11 1 65.339 ? bmse000010 4 12 1 65.123 ? bmse000010 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 bmse000010 _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 ? ? bmse000010 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 ? ? bmse000010 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000010 5 2 ? ? bmse000010 5 3 ? ? bmse000010 5 4 ? ? bmse000010 5 5 ? ? bmse000010 5 6 ? ? bmse000010 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 83.388 ? ? ? ? bmse000010 5 2 1 78.016 ? ? ? ? bmse000010 5 3 1 77.11 ? ? ? ? bmse000010 5 4 1 72.379 ? ? ? ? bmse000010 5 5 1 71.915 ? ? ? ? bmse000010 5 6 1 70.217 ? ? ? ? bmse000010 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 ? ? 83.388 ? ? ? 1 1 1 1 C2 ? bmse000010 5 1 1 ? ? 83.388 ? ? ? 1 1 1 1 C6 ? bmse000010 5 1 1 ? ? 83.388 ? ? ? 1 1 1 1 C8 ? bmse000010 5 2 1 ? ? 78.016 ? ? ? 1 1 1 1 C2 ? bmse000010 5 2 1 ? ? 78.016 ? ? ? 1 1 1 1 C6 ? bmse000010 5 2 1 ? ? 78.016 ? ? ? 1 1 1 1 C8 ? bmse000010 5 3 1 ? ? 77.11 ? ? ? 1 1 1 1 C2 ? bmse000010 5 3 1 ? ? 77.11 ? ? ? 1 1 1 1 C6 ? bmse000010 5 3 1 ? ? 77.11 ? ? ? 1 1 1 1 C8 ? bmse000010 5 4 1 ? ? 72.379 ? ? ? 1 1 1 1 C2 ? bmse000010 5 4 1 ? ? 72.379 ? ? ? 1 1 1 1 C6 ? bmse000010 5 4 1 ? ? 72.379 ? ? ? 1 1 1 1 C8 ? bmse000010 5 5 1 ? ? 71.915 ? ? ? 1 1 1 1 C2 ? bmse000010 5 5 1 ? ? 71.915 ? ? ? 1 1 1 1 C6 ? bmse000010 5 5 1 ? ? 71.915 ? ? ? 1 1 1 1 C8 ? bmse000010 5 6 1 ? ? 70.217 ? ? ? 1 1 1 1 C2 ? bmse000010 5 6 1 ? ? 70.217 ? ? ? 1 1 1 1 C6 ? bmse000010 5 6 1 ? ? 70.217 ? ? ? 1 1 1 1 C8 ? bmse000010 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 bmse000010 _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 ? ? bmse000010 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 ? ? bmse000010 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000010 6 2 ? ? bmse000010 6 3 ? ? bmse000010 6 4 ? ? bmse000010 6 5 ? ? bmse000010 6 6 ? ? bmse000010 6 7 ? ? bmse000010 6 8 ? ? bmse000010 6 9 ? ? bmse000010 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 83.39 ? positive ? ? bmse000010 6 2 1 77.11 ? positive ? ? bmse000010 6 3 1 72.379 ? positive ? ? bmse000010 6 4 1 71.915 ? positive ? ? bmse000010 6 5 1 70.217 ? positive ? ? bmse000010 6 6 1 66.559 ? negative ? ? bmse000010 6 7 1 66.08 ? negative ? ? bmse000010 6 8 1 65.308 ? negative ? ? bmse000010 6 9 1 65.092 ? negative ? ? bmse000010 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 ? ? 83.39 ? ? ? 1 1 1 1 C2 ? bmse000010 6 1 1 ? ? 83.39 ? ? ? 1 1 1 1 C6 ? bmse000010 6 1 1 ? ? 83.39 ? ? ? 1 1 1 1 C8 ? bmse000010 6 1 1 ? ? 78.018 ? ? ? 1 1 1 1 C2 ? bmse000010 6 1 1 ? ? 78.018 ? ? ? 1 1 1 1 C6 ? bmse000010 6 1 1 ? ? 78.018 ? ? ? 1 1 1 1 C8 ? bmse000010 6 2 1 ? ? 77.11 ? ? ? 1 1 1 1 C2 ? bmse000010 6 2 1 ? ? 77.11 ? ? ? 1 1 1 1 C6 ? bmse000010 6 2 1 ? ? 77.11 ? ? ? 1 1 1 1 C8 ? bmse000010 6 3 1 ? ? 72.379 ? ? ? 1 1 1 1 C2 ? bmse000010 6 3 1 ? ? 72.379 ? ? ? 1 1 1 1 C6 ? bmse000010 6 3 1 ? ? 72.379 ? ? ? 1 1 1 1 C8 ? bmse000010 6 4 1 ? ? 71.915 ? ? ? 1 1 1 1 C2 ? bmse000010 6 4 1 ? ? 71.915 ? ? ? 1 1 1 1 C6 ? bmse000010 6 4 1 ? ? 71.915 ? ? ? 1 1 1 1 C8 ? bmse000010 6 5 1 ? ? 70.217 ? ? ? 1 1 1 1 C2 ? bmse000010 6 5 1 ? ? 70.217 ? ? ? 1 1 1 1 C6 ? bmse000010 6 5 1 ? ? 70.217 ? ? ? 1 1 1 1 C8 ? bmse000010 6 6 1 ? ? 66.559 ? ? ? 1 1 1 1 C11 ? bmse000010 6 6 1 ? ? 66.559 ? ? ? 1 1 1 1 C4 ? bmse000010 6 7 1 ? ? 66.08 ? ? ? 1 1 1 1 C11 ? bmse000010 6 7 1 ? ? 66.08 ? ? ? 1 1 1 1 C4 ? bmse000010 6 8 1 ? ? 65.308 ? ? ? 1 1 1 1 C11 ? bmse000010 6 8 1 ? ? 65.308 ? ? ? 1 1 1 1 C4 ? bmse000010 6 9 1 ? ? 65.092 ? ? ? 1 1 1 1 C11 ? bmse000010 6 9 1 ? ? 65.092 ? ? ? 1 1 1 1 C4 ? bmse000010 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 bmse000010 _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 ? ? bmse000010 7 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000010 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 ? ? bmse000010 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000010 7 2 ? ? bmse000010 7 3 ? ? bmse000010 7 4 ? ? bmse000010 7 5 ? ? bmse000010 7 6 ? ? bmse000010 7 7 ? ? bmse000010 7 8 ? ? bmse000010 7 9 ? ? bmse000010 7 10 ? ? bmse000010 7 11 ? ? bmse000010 7 12 ? ? bmse000010 7 13 ? ? bmse000010 7 14 ? ? bmse000010 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 3.818 ? ? ? 1JCH bmse000010 7 1 2 83.288 ? ? ? 1JCH bmse000010 7 2 1 4.102 ? ? ? 1JCH bmse000010 7 2 2 77.973 ? ? ? 1JCH bmse000010 7 3 1 4.102 ? ? ? 1JCH bmse000010 7 3 2 77.023 ? ? ? 1JCH bmse000010 7 4 1 3.882 ? ? ? 1JCH bmse000010 7 4 2 72.351 ? ? ? 1JCH bmse000010 7 5 1 3.984 ? ? ? 1JCH bmse000010 7 5 2 71.88 ? ? ? 1JCH bmse000010 7 6 1 3.788 ? ? ? 1JCH bmse000010 7 6 2 70.149 ? ? ? 1JCH bmse000010 7 7 1 3.547 ? ? ? 1JCH bmse000010 7 7 2 66.502 ? ? ? 1JCH bmse000010 7 8 1 3.696 ? ? ? 1JCH bmse000010 7 8 2 66.33 ? ? ? 1JCH bmse000010 7 9 1 4.018 ? ? ? 1JCH bmse000010 7 9 2 66.035 ? ? ? 1JCH bmse000010 7 10 1 3.558 ? ? ? 1JCH bmse000010 7 10 2 65.277 ? ? ? 1JCH bmse000010 7 11 1 3.664 ? ? ? 1JCH bmse000010 7 11 2 65.047 ? ? ? 1JCH bmse000010 7 12 1 3.79 ? ? ? 1JCH bmse000010 7 12 2 65.047 ? ? ? 1JCH bmse000010 7 13 1 3.797 ? ? ? LR bmse000010 7 13 2 72.354 ? ? ? LR bmse000010 7 14 1 3.882 ? ? ? LR bmse000010 7 14 2 70.148 ? ? ? LR bmse000010 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 ? ? 3.818 ? ? ? 1 1 1 1 H13 ? bmse000010 7 1 1 ? ? 3.818 ? ? ? 1 1 1 1 H17 ? bmse000010 7 1 1 ? ? 3.818 ? ? ? 1 1 1 1 H19 ? bmse000010 7 1 2 ? ? 83.288 ? ? ? 1 1 1 1 C2 ? bmse000010 7 1 2 ? ? 83.288 ? ? ? 1 1 1 1 C6 ? bmse000010 7 1 2 ? ? 83.288 ? ? ? 1 1 1 1 C8 ? bmse000010 7 2 1 ? ? 4.102 ? ? ? 1 1 1 1 H13 ? bmse000010 7 2 1 ? ? 4.102 ? ? ? 1 1 1 1 H17 ? bmse000010 7 2 1 ? ? 4.102 ? ? ? 1 1 1 1 H19 ? bmse000010 7 2 2 ? ? 77.973 ? ? ? 1 1 1 1 C2 ? bmse000010 7 2 2 ? ? 77.973 ? ? ? 1 1 1 1 C6 ? bmse000010 7 2 2 ? ? 77.973 ? ? ? 1 1 1 1 C8 ? bmse000010 7 3 1 ? ? 4.102 ? ? ? 1 1 1 1 H13 ? bmse000010 7 3 1 ? ? 4.102 ? ? ? 1 1 1 1 H17 ? bmse000010 7 3 1 ? ? 4.102 ? ? ? 1 1 1 1 H19 ? bmse000010 7 3 2 ? ? 77.023 ? ? ? 1 1 1 1 C2 ? bmse000010 7 3 2 ? ? 77.023 ? ? ? 1 1 1 1 C6 ? bmse000010 7 3 2 ? ? 77.023 ? ? ? 1 1 1 1 C8 ? bmse000010 7 4 1 ? ? 3.882 ? ? ? 1 1 1 1 H13 ? bmse000010 7 4 1 ? ? 3.882 ? ? ? 1 1 1 1 H17 ? bmse000010 7 4 1 ? ? 3.882 ? ? ? 1 1 1 1 H19 ? bmse000010 7 4 2 ? ? 72.351 ? ? ? 1 1 1 1 C2 ? bmse000010 7 4 2 ? ? 72.351 ? ? ? 1 1 1 1 C6 ? bmse000010 7 4 2 ? ? 72.351 ? ? ? 1 1 1 1 C8 ? bmse000010 7 5 1 ? ? 3.984 ? ? ? 1 1 1 1 H13 ? bmse000010 7 5 1 ? ? 3.984 ? ? ? 1 1 1 1 H17 ? bmse000010 7 5 1 ? ? 3.984 ? ? ? 1 1 1 1 H19 ? bmse000010 7 5 2 ? ? 71.88 ? ? ? 1 1 1 1 C2 ? bmse000010 7 5 2 ? ? 71.88 ? ? ? 1 1 1 1 C6 ? bmse000010 7 5 2 ? ? 71.88 ? ? ? 1 1 1 1 C8 ? bmse000010 7 6 1 ? ? 3.788 ? ? ? 1 1 1 1 H13 ? bmse000010 7 6 1 ? ? 3.788 ? ? ? 1 1 1 1 H17 ? bmse000010 7 6 1 ? ? 3.788 ? ? ? 1 1 1 1 H19 ? bmse000010 7 6 2 ? ? 70.149 ? ? ? 1 1 1 1 C2 ? bmse000010 7 6 2 ? ? 70.149 ? ? ? 1 1 1 1 C6 ? bmse000010 7 6 2 ? ? 70.149 ? ? ? 1 1 1 1 C8 ? bmse000010 7 7 1 ? ? 3.547 ? ? ? 1 1 1 1 H14 ? bmse000010 7 7 1 ? ? 3.547 ? ? ? 1 1 1 1 H15 ? bmse000010 7 7 1 ? ? 3.547 ? ? ? 1 1 1 1 H22 ? bmse000010 7 7 1 ? ? 3.547 ? ? ? 1 1 1 1 H23 ? bmse000010 7 7 2 ? ? 66.502 ? ? ? 1 1 1 1 C11 ? bmse000010 7 7 2 ? ? 66.502 ? ? ? 1 1 1 1 C4 ? bmse000010 7 8 1 ? ? 3.696 ? ? ? 1 1 1 1 H14 ? bmse000010 7 8 1 ? ? 3.696 ? ? ? 1 1 1 1 H15 ? bmse000010 7 8 1 ? ? 3.696 ? ? ? 1 1 1 1 H22 ? bmse000010 7 8 1 ? ? 3.696 ? ? ? 1 1 1 1 H23 ? bmse000010 7 8 2 ? ? 66.33 ? ? ? 1 1 1 1 C11 ? bmse000010 7 8 2 ? ? 66.33 ? ? ? 1 1 1 1 C4 ? bmse000010 7 9 1 ? ? 4.018 ? ? ? 1 1 1 1 H14 ? bmse000010 7 9 1 ? ? 4.018 ? ? ? 1 1 1 1 H15 ? bmse000010 7 9 1 ? ? 4.018 ? ? ? 1 1 1 1 H22 ? bmse000010 7 9 1 ? ? 4.018 ? ? ? 1 1 1 1 H23 ? bmse000010 7 9 2 ? ? 66.035 ? ? ? 1 1 1 1 C11 ? bmse000010 7 9 2 ? ? 66.035 ? ? ? 1 1 1 1 C4 ? bmse000010 7 10 1 ? ? 3.558 ? ? ? 1 1 1 1 H14 ? bmse000010 7 10 1 ? ? 3.558 ? ? ? 1 1 1 1 H15 ? bmse000010 7 10 1 ? ? 3.558 ? ? ? 1 1 1 1 H22 ? bmse000010 7 10 1 ? ? 3.558 ? ? ? 1 1 1 1 H23 ? bmse000010 7 10 2 ? ? 65.277 ? ? ? 1 1 1 1 C11 ? bmse000010 7 10 2 ? ? 65.277 ? ? ? 1 1 1 1 C4 ? bmse000010 7 11 1 ? ? 3.664 ? ? ? 1 1 1 1 H14 ? bmse000010 7 11 1 ? ? 3.664 ? ? ? 1 1 1 1 H15 ? bmse000010 7 11 1 ? ? 3.664 ? ? ? 1 1 1 1 H22 ? bmse000010 7 11 1 ? ? 3.664 ? ? ? 1 1 1 1 H23 ? bmse000010 7 11 2 ? ? 65.047 ? ? ? 1 1 1 1 C11 ? bmse000010 7 11 2 ? ? 65.047 ? ? ? 1 1 1 1 C4 ? bmse000010 7 12 1 ? ? 3.79 ? ? ? 1 1 1 1 H14 ? bmse000010 7 12 1 ? ? 3.79 ? ? ? 1 1 1 1 H15 ? bmse000010 7 12 1 ? ? 3.79 ? ? ? 1 1 1 1 H22 ? bmse000010 7 12 1 ? ? 3.79 ? ? ? 1 1 1 1 H23 ? bmse000010 7 12 2 ? ? 65.047 ? ? ? 1 1 1 1 C11 ? bmse000010 7 12 2 ? ? 65.047 ? ? ? 1 1 1 1 C4 ? bmse000010 7 13 1 ? ? 3.797 ? ? ? 1 1 1 1 H13 ? bmse000010 7 13 2 ? ? 72.354 ? ? ? 1 1 1 1 C6 ? bmse000010 7 14 1 ? ? 3.882 ? ? ? 1 1 1 1 H17 ? bmse000010 7 14 2 ? ? 70.148 ? ? ? 1 1 1 1 C2 ? bmse000010 7 stop_ save_