data_bmse000720 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000720 _Entry.Title dioctyl_sulfosuccinate _Entry.Version_type update _Entry.Submission_date 2010-03-26 _Entry.Accession_date 2010-03-26 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-03-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name dioctyl_sulfosuccinate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000720 2 Mark Anderson E. ? bmse000720 3 John Markley L. ? bmse000720 4 Ravi Rapolu ? ? bmse000720 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 bmse000720 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000720 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 20 bmse000720 "1H chemical shifts" 37 bmse000720 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-03-26 2010-03-26 original BMRB "Original spectra from MMC" bmse000720 2 2010-08-18 2010-08-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000720 3 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000720 4 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000720 5 2011-01-20 2011-01-20 update BMRB "Updated chem_comp and atom nomenclature to eliminate ions, hydrates, etc." bmse000720 6 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000720 7 2011-04-01 2011-04-01 update BMRB "Reprocessed assignments for new data" bmse000720 8 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000720 9 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000720 10 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000720 11 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000720 12 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677852 to database loop" bmse000720 13 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000720 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000720 _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. ? bmse000720 1 2 T. Barrett T. ? ? bmse000720 1 3 D. Benson D. A. ? bmse000720 1 4 S. Bryant S. H. ? bmse000720 1 5 K. Canese K. ? ? bmse000720 1 6 V. Chetvenin V. ? ? bmse000720 1 7 D. Church D. M. ? bmse000720 1 8 M. DiCuccio M. ? ? bmse000720 1 9 R. Edgar R. ? ? bmse000720 1 10 S. Federhen S. ? ? bmse000720 1 11 L. Geer L. Y. ? bmse000720 1 12 W. Helmberg W. ? ? bmse000720 1 13 Y. Kapustin Y. ? ? bmse000720 1 14 D. Kenton D. L. ? bmse000720 1 15 O. Khovayko O. ? ? bmse000720 1 16 D. Lipman D. J. ? bmse000720 1 17 T. Madden T. L. ? bmse000720 1 18 D. Maglott D. R. ? bmse000720 1 19 J. Ostell J. ? ? bmse000720 1 20 K. Pruitt K. D. ? bmse000720 1 21 G. Schuler G. D. ? bmse000720 1 22 L. Schriml L. M. ? bmse000720 1 23 E. Sequeira E. ? ? bmse000720 1 24 S. Sherry S. T. ? bmse000720 1 25 K. Sirotkin K. ? ? bmse000720 1 26 A. Souvorov A. ? ? bmse000720 1 27 G. Starchenko G. ? ? bmse000720 1 28 T. Suzek T. O. ? bmse000720 1 29 R. Tatusov R. ? ? bmse000720 1 30 T. Tatusova T. A. ? bmse000720 1 31 L. Bagner L. ? ? bmse000720 1 32 E. Yaschenko E. ? ? bmse000720 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000720 _Assembly.ID 1 _Assembly.Name 'dioctyl sulfosuccinate' _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 "dioctyl sulfosuccinate" 1 $dioctyl-sulfosuccinate yes native no no ? ? ? bmse000720 1 stop_ save_ save_dioctyl-sulfosuccinate _Entity.Sf_category entity _Entity.Sf_framecode dioctyl-sulfosuccinate _Entity.Entry_ID bmse000720 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'dioctyl sulfosuccinate' _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 bmse000720 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 bmse000720 _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 $dioctyl-sulfosuccinate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000720 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 bmse000720 _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 $dioctyl-sulfosuccinate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000720 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000720 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'dioctyl sulfosuccinate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000720 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25) ; _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 'C20 H38 O7 S' _Chem_comp.Formula_weight 422.57652 _Chem_comp.Formula_mono_iso_wt_nat 422.2338242645 _Chem_comp.Formula_mono_iso_wt_13C 442.3009210205 _Chem_comp.Formula_mono_iso_wt_15N 422.2338242645 _Chem_comp.Formula_mono_iso_wt_13C_15N 442.3009210205 _Chem_comp.Image_file_name standards/dioctyl_sulfosuccinate/lit/11339.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/dioctyl_sulfosuccinate/lit/11339.mol _Chem_comp.Struct_file_format MDL _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 "Dioctyl sulfosuccinate" synonym bmse000720 1 "Docusate hydrogen" synonym bmse000720 1 "Butanedionic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester" synonym bmse000720 1 "1,4-Bis(2-ethylhexyl) sulfosuccinate" synonym bmse000720 1 Colace synonym bmse000720 1 Docusate synonym bmse000720 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 "1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid" PUBCHEM_IUPAC_NAME bmse000720 1 "1,4-bis(2-ethylhexoxy)-1,4-diketo-butane-2-sulfonic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000720 1 "1,4-bis(2-ethylhexoxy)-1,4-dioxo-butane-2-sulfonic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000720 1 "1,4-bis(2-ethylhexoxy)-1,4-dioxo-2-butanesulfonic acid" PUBCHEM_IUPAC_CAS_NAME bmse000720 1 "1,4-bis(2-ethylhexoxy)-1,4-bis(oxidanylidene)butane-2-sulfonic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000720 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O bmse000720 1 isomeric CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O bmse000720 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 S1 S ? ? ? ? 9.7942 3.2500 bmse000720 1 O2 O ? ? ? ? 7.1962 2.7500 bmse000720 1 O3 O ? ? ? ? 8.0622 0.2500 bmse000720 1 O4 O ? ? ? ? 8.0622 4.2500 bmse000720 1 O5 O ? ? ? ? 10.6603 3.7500 bmse000720 1 O6 O ? ? ? ? 7.1962 1.7500 bmse000720 1 O7 O ? ? ? ? 10.2942 2.3840 bmse000720 1 O8 O ? ? ? ? 9.2942 4.1160 bmse000720 1 C9 C ? ? ? ? 5.4641 2.7500 bmse000720 1 C10 C ? ? ? ? 7.1962 -1.2500 bmse000720 1 C11 C ? ? ? ? 4.5981 3.2500 bmse000720 1 C12 C ? ? ? ? 6.3301 -1.7500 bmse000720 1 C13 C ? ? ? ? 5.4641 1.7500 bmse000720 1 C14 C ? ? ? ? 8.0622 -1.7500 bmse000720 1 C15 C ? ? ? ? 6.3301 3.2500 bmse000720 1 C16 C ? ? ? ? 3.7320 2.7500 bmse000720 1 C17 C ? ? ? ? 6.3301 -2.7500 bmse000720 1 C18 C ? ? ? ? 7.1962 -0.2500 bmse000720 1 C19 C ? ? ? ? 2.8660 3.2500 bmse000720 1 C20 C ? ? ? ? 5.4641 -3.2500 bmse000720 1 C21 C ? ? ? ? 8.9282 2.7500 bmse000720 1 C22 C ? ? ? ? 4.5981 1.2500 bmse000720 1 C23 C ? ? ? ? 8.0622 -2.7500 bmse000720 1 C24 C ? ? ? ? 8.9282 1.7500 bmse000720 1 C25 C ? ? ? ? 8.0622 3.2500 bmse000720 1 C26 C ? ? ? ? 8.0622 1.2500 bmse000720 1 C27 C ? ? ? ? 2.0000 2.7500 bmse000720 1 C28 C ? ? ? ? 5.4641 -4.2500 bmse000720 1 H29 H ? ? ? ? 5.4641 3.6000 bmse000720 1 H30 H ? ? ? ? 6.4600 -0.8250 bmse000720 1 H31 H ? ? ? ? 4.9966 3.7250 bmse000720 1 H32 H ? ? ? ? 4.1996 3.7250 bmse000720 1 H33 H ? ? ? ? 6.1181 -1.1674 bmse000720 1 H34 H ? ? ? ? 5.7196 -1.8577 bmse000720 1 H35 H ? ? ? ? 5.6762 1.1674 bmse000720 1 H36 H ? ? ? ? 6.0747 1.8577 bmse000720 1 H37 H ? ? ? ? 8.6728 -1.8577 bmse000720 1 H38 H ? ? ? ? 8.2742 -1.1674 bmse000720 1 H39 H ? ? ? ? 6.7287 3.7250 bmse000720 1 H40 H ? ? ? ? 5.9316 3.7250 bmse000720 1 H41 H ? ? ? ? 3.3335 2.2750 bmse000720 1 H42 H ? ? ? ? 4.1306 2.2750 bmse000720 1 H43 H ? ? ? ? 6.5422 -3.3326 bmse000720 1 H44 H ? ? ? ? 6.9407 -2.6423 bmse000720 1 H45 H ? ? ? ? 6.9841 0.3326 bmse000720 1 H46 H ? ? ? ? 6.5856 -0.3577 bmse000720 1 H47 H ? ? ? ? 3.2646 3.7250 bmse000720 1 H48 H ? ? ? ? 2.4675 3.7250 bmse000720 1 H49 H ? ? ? ? 5.2520 -2.6674 bmse000720 1 H50 H ? ? ? ? 4.8535 -3.3577 bmse000720 1 H51 H ? ? ? ? 9.6643 2.3250 bmse000720 1 H52 H ? ? ? ? 4.2881 1.7869 bmse000720 1 H53 H ? ? ? ? 4.0611 0.9400 bmse000720 1 H54 H ? ? ? ? 4.9081 0.7131 bmse000720 1 H55 H ? ? ? ? 7.4422 -2.7500 bmse000720 1 H56 H ? ? ? ? 8.0622 -3.3700 bmse000720 1 H57 H ? ? ? ? 8.6822 -2.7500 bmse000720 1 H58 H ? ? ? ? 9.1403 1.1674 bmse000720 1 H59 H ? ? ? ? 9.5388 1.8577 bmse000720 1 H60 H ? ? ? ? 1.6900 3.2869 bmse000720 1 H61 H ? ? ? ? 1.4631 2.4400 bmse000720 1 H62 H ? ? ? ? 2.3100 2.2131 bmse000720 1 H63 H ? ? ? ? 4.8441 -4.2500 bmse000720 1 H64 H ? ? ? ? 5.4641 -4.8700 bmse000720 1 H65 H ? ? ? ? 6.0841 -4.2500 bmse000720 1 H66 H ? ? ? ? 11.1972 3.4400 bmse000720 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S1 S1 ? bmse000720 1 O2 O2 ? bmse000720 1 O3 O3 ? bmse000720 1 O4 O4 ? bmse000720 1 O5 O5 ? bmse000720 1 O6 O6 ? bmse000720 1 O7 O7 ? bmse000720 1 O8 O8 ? bmse000720 1 C9 C9 ? bmse000720 1 C10 C10 ? bmse000720 1 C11 C11 ? bmse000720 1 C12 C12 ? bmse000720 1 C13 C13 ? bmse000720 1 C14 C14 ? bmse000720 1 C15 C15 ? bmse000720 1 C16 C16 ? bmse000720 1 C17 C17 ? bmse000720 1 C18 C18 ? bmse000720 1 C19 C19 ? bmse000720 1 C20 C20 ? bmse000720 1 C21 C21 ? bmse000720 1 C22 C22 ? bmse000720 1 C23 C23 ? bmse000720 1 C24 C24 ? bmse000720 1 C25 C25 ? bmse000720 1 C26 C26 ? bmse000720 1 C27 C27 ? bmse000720 1 C28 C28 ? bmse000720 1 H29 H29 ? bmse000720 1 H30 H30 ? bmse000720 1 H31 H31 ? bmse000720 1 H32 H32 ? bmse000720 1 H33 H33 ? bmse000720 1 H34 H34 ? bmse000720 1 H35 H35 ? bmse000720 1 H36 H36 ? bmse000720 1 H37 H37 ? bmse000720 1 H38 H38 ? bmse000720 1 H39 H39 ? bmse000720 1 H40 H40 ? bmse000720 1 H41 H41 ? bmse000720 1 H42 H42 ? bmse000720 1 H43 H43 ? bmse000720 1 H44 H44 ? bmse000720 1 H45 H45 ? bmse000720 1 H46 H46 ? bmse000720 1 H47 H47 ? bmse000720 1 H48 H48 ? bmse000720 1 H49 H49 ? bmse000720 1 H50 H50 ? bmse000720 1 H51 H51 ? bmse000720 1 H52 H52 ? bmse000720 1 H53 H53 ? bmse000720 1 H54 H54 ? bmse000720 1 H55 H55 ? bmse000720 1 H56 H56 ? bmse000720 1 H57 H57 ? bmse000720 1 H58 H58 ? bmse000720 1 H59 H59 ? bmse000720 1 H60 H60 ? bmse000720 1 H61 H61 ? bmse000720 1 H62 H62 ? bmse000720 1 H63 H63 ? bmse000720 1 H64 H64 ? bmse000720 1 H65 H65 ? bmse000720 1 H66 H66 ? bmse000720 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 S1 O5 ? bmse000720 1 2 covalent DOUB S1 O7 ? bmse000720 1 3 covalent DOUB S1 O8 ? bmse000720 1 4 covalent SING S1 C21 ? bmse000720 1 5 covalent SING O2 C15 ? bmse000720 1 6 covalent SING O2 C25 ? bmse000720 1 7 covalent SING O3 C18 ? bmse000720 1 8 covalent SING O3 C26 ? bmse000720 1 9 covalent DOUB O4 C25 ? bmse000720 1 10 covalent SING O5 H66 ? bmse000720 1 11 covalent DOUB O6 C26 ? bmse000720 1 12 covalent SING C9 C11 ? bmse000720 1 13 covalent SING C9 C13 ? bmse000720 1 14 covalent SING C9 C15 ? bmse000720 1 15 covalent SING C9 H29 ? bmse000720 1 16 covalent SING C10 C12 ? bmse000720 1 17 covalent SING C10 C14 ? bmse000720 1 18 covalent SING C10 C18 ? bmse000720 1 19 covalent SING C10 H30 ? bmse000720 1 20 covalent SING C11 C16 ? bmse000720 1 21 covalent SING C11 H31 ? bmse000720 1 22 covalent SING C11 H32 ? bmse000720 1 23 covalent SING C12 C17 ? bmse000720 1 24 covalent SING C12 H33 ? bmse000720 1 25 covalent SING C12 H34 ? bmse000720 1 26 covalent SING C13 C22 ? bmse000720 1 27 covalent SING C13 H35 ? bmse000720 1 28 covalent SING C13 H36 ? bmse000720 1 29 covalent SING C14 C23 ? bmse000720 1 30 covalent SING C14 H37 ? bmse000720 1 31 covalent SING C14 H38 ? bmse000720 1 32 covalent SING C15 H39 ? bmse000720 1 33 covalent SING C15 H40 ? bmse000720 1 34 covalent SING C16 C19 ? bmse000720 1 35 covalent SING C16 H41 ? bmse000720 1 36 covalent SING C16 H42 ? bmse000720 1 37 covalent SING C17 C20 ? bmse000720 1 38 covalent SING C17 H43 ? bmse000720 1 39 covalent SING C17 H44 ? bmse000720 1 40 covalent SING C18 H45 ? bmse000720 1 41 covalent SING C18 H46 ? bmse000720 1 42 covalent SING C19 C27 ? bmse000720 1 43 covalent SING C19 H47 ? bmse000720 1 44 covalent SING C19 H48 ? bmse000720 1 45 covalent SING C20 C28 ? bmse000720 1 46 covalent SING C20 H49 ? bmse000720 1 47 covalent SING C20 H50 ? bmse000720 1 48 covalent SING C21 C24 ? bmse000720 1 49 covalent SING C21 C25 ? bmse000720 1 50 covalent SING C21 H51 ? bmse000720 1 51 covalent SING C22 H52 ? bmse000720 1 52 covalent SING C22 H53 ? bmse000720 1 53 covalent SING C22 H54 ? bmse000720 1 54 covalent SING C23 H55 ? bmse000720 1 55 covalent SING C23 H56 ? bmse000720 1 56 covalent SING C23 H57 ? bmse000720 1 57 covalent SING C24 C26 ? bmse000720 1 58 covalent SING C24 H58 ? bmse000720 1 59 covalent SING C24 H59 ? bmse000720 1 60 covalent SING C27 H60 ? bmse000720 1 61 covalent SING C27 H61 ? bmse000720 1 62 covalent SING C27 H62 ? bmse000720 1 63 covalent SING C28 H63 ? bmse000720 1 64 covalent SING C28 H64 ? bmse000720 1 65 covalent SING C28 H65 ? bmse000720 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 111677852 sid ? "dioctyl sulfosuccinate" ? "matching entry" ? bmse000720 1 yes PubChem 11339 cid ? "dioctyl sulfosuccinate" ? "matching entry" ? bmse000720 1 no PubChem 35230710 sid ? "dioctyl sulfosuccinate" ? "matching entry" ? bmse000720 1 no PubChem 10486471 sid ? "dioctyl sulfosuccinate" ? "matching entry" ? bmse000720 1 no PubChem 10076 sid ? "dioctyl sulfosuccinate" ? "matching entry" ? bmse000720 1 no "CAS Registry" 10041-19-7 "registry number" ? "dioctyl sulfosuccinate" ? "matching entry" ? bmse000720 1 no ChemSpider 13838831 ? ? "dioctyl sulfosuccinate" ? "matching entry" ? bmse000720 1 no KEGG C07874 "compound ID" ? "dioctyl sulfosuccinate" ? "matching entry" ? bmse000720 1 no NIST 4132196422 ? ? "dioctyl sulfosuccinate" ? "matching entry" ? bmse000720 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 bmse000720 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000720 _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 "dioctyl sulfosuccinate" "natural abundance" 1 $dioctyl-sulfosuccinate ? Solute Saturated ? ? 1 ? n/a "dioctyl sulfosuccinate" n/a bmse000720 1 2 acetone "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000720 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000720 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000720 _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 n/a ? pH bmse000720 1 temperature 298 ? K bmse000720 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000720 _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" ? ? bmse000720 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000720 1 Processing bmse000720 1 "Data analysis" bmse000720 1 "Peak picking" bmse000720 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000720 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000720 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000720 2 Processing bmse000720 2 "Data analysis" bmse000720 2 "Peak picking" bmse000720 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000720 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000720 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000720 3 "Peak picking" bmse000720 3 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000720 _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 bmse000720 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000720 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000720 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000720 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000720 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000720 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000720 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000720 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000720 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/dioctyl_sulfosuccinate/nmr/bmse000720/1H/ "Time-domain (raw spectral data)" ? bmse000720 1 1 standards/dioctyl_sulfosuccinate/nmr/bmse000720/spectra_png/1H.png "Spectral image" ? bmse000720 1 2 standards/dioctyl_sulfosuccinate/nmr/bmse000720/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000720 1 2 standards/dioctyl_sulfosuccinate/nmr/bmse000720/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000720 1 3 standards/dioctyl_sulfosuccinate/nmr/bmse000720/13C/ "Time-domain (raw spectral data)" ? bmse000720 1 3 standards/dioctyl_sulfosuccinate/nmr/bmse000720/spectra_png/13C.png "Spectral image" ? bmse000720 1 4 standards/dioctyl_sulfosuccinate/nmr/bmse000720/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000720 1 4 standards/dioctyl_sulfosuccinate/nmr/bmse000720/spectra_png/DEPT_90.png "Spectral image" ? bmse000720 1 5 standards/dioctyl_sulfosuccinate/nmr/bmse000720/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000720 1 5 standards/dioctyl_sulfosuccinate/nmr/bmse000720/spectra_png/DEPT_135.png "Spectral image" ? bmse000720 1 6 standards/dioctyl_sulfosuccinate/nmr/bmse000720/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000720 1 6 standards/dioctyl_sulfosuccinate/nmr/bmse000720/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000720 1 7 standards/dioctyl_sulfosuccinate/nmr/bmse000720/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000720 1 7 standards/dioctyl_sulfosuccinate/nmr/bmse000720/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000720 1 8 standards/dioctyl_sulfosuccinate/nmr/bmse000720/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000720 1 8 standards/dioctyl_sulfosuccinate/nmr/bmse000720/spectra_png/HH_COSY.png "Spectral image" ? bmse000720 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 bmse000720 _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 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000720 1 C 13 TMS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000720 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 bmse000720 _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" 1 $sample_1 bmse000720 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000720 1 3 "1D 13C" 1 $sample_1 bmse000720 1 4 "1D DEPT90" 1 $sample_1 bmse000720 1 5 "1D DEPT135" 1 $sample_1 bmse000720 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000720 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000720 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000720 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 ? ? bmse000720 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 C10 C 13 39.600 ? ? 4 ? ? ? C10 ? bmse000720 1 2 1 1 1 C11 C 13 39.580 ? ? 4 ? ? ? C11 ? bmse000720 1 3 1 1 1 C12 C 13 34.261 ? ? 4 ? ? ? C12 ? bmse000720 1 4 1 1 1 C13 C 13 31.052 ? ? 4 ? ? ? C13 ? bmse000720 1 5 1 1 1 C14 C 13 31.037 ? ? 4 ? ? ? C14 ? bmse000720 1 6 1 1 1 C15 C 13 30.908 ? ? 4 ? ? ? C15 ? bmse000720 1 7 1 1 1 C16 C 13 68.403 ? ? 4 ? ? ? C16 ? bmse000720 1 8 1 1 1 C17 C 13 30.871 ? ? 4 ? ? ? C17 ? bmse000720 1 9 1 1 1 C18 C 13 29.643 ? ? 4 ? ? ? C18 ? bmse000720 1 10 1 1 1 C19 C 13 68.346 ? ? 4 ? ? ? C19 ? bmse000720 1 11 1 1 1 C20 C 13 24.339 ? ? 4 ? ? ? C20 ? bmse000720 1 12 1 1 1 C21 C 13 24.200 ? ? 4 ? ? ? C21 ? bmse000720 1 13 1 1 1 C22 C 13 62.355 ? ? 1 ? ? ? C22 ? bmse000720 1 14 1 1 1 C23 C 13 14.436 ? ? 4 ? ? ? C23 ? bmse000720 1 15 1 1 1 C24 C 13 14.400 ? ? 4 ? ? ? C24 ? bmse000720 1 16 1 1 1 C25 C 13 24.173 ? ? 4 ? ? ? C25 ? bmse000720 1 17 1 1 1 C26 C 13 170.46 ? ? 1 ? ? ? C26 ? bmse000720 1 18 1 1 1 C27 C 13 172.104 ? ? 1 ? ? ? C27 ? bmse000720 1 19 1 1 1 C28 C 13 11.317 ? ? 4 ? ? ? C28 ? bmse000720 1 20 1 1 1 C29 C 13 11.275 ? ? 4 ? ? ? C29 ? bmse000720 1 21 1 1 1 H30 H 1 1.599 ? ? 4 ? ? ? H30 ? bmse000720 1 22 1 1 1 H31 H 1 1.599 ? ? 4 ? ? ? H31 ? bmse000720 1 23 1 1 1 H32 H 1 3.140 ? ? 4 ? ? ? H32 ? bmse000720 1 24 1 1 1 H33 H 1 2.988 ? ? 4 ? ? ? H33 ? bmse000720 1 25 1 1 1 H34 H 1 1.369 ? ? 4 ? ? ? H34 ? bmse000720 1 26 1 1 1 H35 H 1 3.140 ? ? 4 ? ? ? H35 ? bmse000720 1 27 1 1 1 H36 H 1 2.988 ? ? 4 ? ? ? H36 ? bmse000720 1 28 1 1 1 H37 H 1 1.369 ? ? 4 ? ? ? H37 ? bmse000720 1 29 1 1 1 H38 H 1 3.140 ? ? 4 ? ? ? H38 ? bmse000720 1 30 1 1 1 H39 H 1 2.988 ? ? 4 ? ? ? H39 ? bmse000720 1 31 1 1 1 H40 H 1 4.172 ? ? 4 ? ? ? H40 ? bmse000720 1 32 1 1 1 H41 H 1 4.037 ? ? 4 ? ? ? H41 ? bmse000720 1 33 1 1 1 H42 H 1 1.369 ? ? 4 ? ? ? H42 ? bmse000720 1 34 1 1 1 H43 H 1 3.140 ? ? 4 ? ? ? H43 ? bmse000720 1 35 1 1 1 H44 H 1 2.988 ? ? 4 ? ? ? H44 ? bmse000720 1 36 1 1 1 H45 H 1 1.369 ? ? 4 ? ? ? H45 ? bmse000720 1 37 1 1 1 H46 H 1 4.172 ? ? 4 ? ? ? H46 ? bmse000720 1 38 1 1 1 H47 H 1 4.037 ? ? 4 ? ? ? H47 ? bmse000720 1 39 1 1 1 H48 H 1 3.140 ? ? 4 ? ? ? H48 ? bmse000720 1 40 1 1 1 H49 H 1 2.988 ? ? 4 ? ? ? H49 ? bmse000720 1 41 1 1 1 H50 H 1 1.369 ? ? 4 ? ? ? H50 ? bmse000720 1 42 1 1 1 H51 H 1 3.140 ? ? 4 ? ? ? H51 ? bmse000720 1 43 1 1 1 H52 H 1 4.172 ? ? 4 ? ? ? H52 ? bmse000720 1 44 1 1 1 H53 H 1 0.901 ? ? 4 ? ? ? H53 ? bmse000720 1 45 1 1 1 H54 H 1 0.901 ? ? 4 ? ? ? H54 ? bmse000720 1 46 1 1 1 H55 H 1 0.901 ? ? 4 ? ? ? H55 ? bmse000720 1 47 1 1 1 H56 H 1 0.901 ? ? 4 ? ? ? H56 ? bmse000720 1 48 1 1 1 H57 H 1 0.901 ? ? 4 ? ? ? H57 ? bmse000720 1 49 1 1 1 H58 H 1 0.901 ? ? 4 ? ? ? H58 ? bmse000720 1 50 1 1 1 H59 H 1 2.988 ? ? 4 ? ? ? H59 ? bmse000720 1 51 1 1 1 H60 H 1 1.369 ? ? 4 ? ? ? H60 ? bmse000720 1 52 1 1 1 H61 H 1 0.901 ? ? 4 ? ? ? H61 ? bmse000720 1 53 1 1 1 H62 H 1 0.901 ? ? 4 ? ? ? H62 ? bmse000720 1 54 1 1 1 H63 H 1 0.901 ? ? 4 ? ? ? H63 ? bmse000720 1 55 1 1 1 H64 H 1 0.901 ? ? 4 ? ? ? H64 ? bmse000720 1 56 1 1 1 H65 H 1 0.901 ? ? 4 ? ? ? H65 ? bmse000720 1 57 1 1 1 H66 H 1 0.901 ? ? 4 ? ? ? H66 ? bmse000720 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 1 bmse000720 1 1 2 bmse000720 1 2 3 bmse000720 1 2 4 bmse000720 1 2 5 bmse000720 1 2 6 bmse000720 1 2 8 bmse000720 1 2 9 bmse000720 1 2 11 bmse000720 1 2 12 bmse000720 1 2 16 bmse000720 1 3 7 bmse000720 1 3 10 bmse000720 1 4 14 bmse000720 1 4 15 bmse000720 1 4 19 bmse000720 1 4 20 bmse000720 1 5 23 bmse000720 1 5 24 bmse000720 1 5 25 bmse000720 1 5 26 bmse000720 1 5 27 bmse000720 1 5 28 bmse000720 1 5 29 bmse000720 1 5 30 bmse000720 1 5 33 bmse000720 1 5 34 bmse000720 1 5 35 bmse000720 1 5 36 bmse000720 1 5 39 bmse000720 1 5 40 bmse000720 1 5 41 bmse000720 1 5 42 bmse000720 1 5 50 bmse000720 1 5 51 bmse000720 1 6 31 bmse000720 1 6 32 bmse000720 1 6 37 bmse000720 1 6 38 bmse000720 1 6 43 bmse000720 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000720 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000720 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 ? ? bmse000720 1 2 $software_2 ? ? bmse000720 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000720 1 2 ? ? bmse000720 1 3 ? ? bmse000720 1 4 ? ? bmse000720 1 5 ? ? bmse000720 1 6 ? ? bmse000720 1 7 ? ? bmse000720 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000720 1 2 4 0.5 integration bmse000720 1 3 2 0.5 integration bmse000720 1 4 1 0.5 integration bmse000720 1 5 2 0.5 integration bmse000720 1 6 18 0.5 integration bmse000720 1 7 12 0.5 integration bmse000720 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.172 ? ? ? dd bmse000720 1 2 1 4.037 ? ? ? dd bmse000720 1 3 1 3.140 ? ? ? m bmse000720 1 4 1 2.988 ? ? ? s bmse000720 1 5 1 1.599 ? ? ? m bmse000720 1 6 1 1.369 ? ? ? m bmse000720 1 7 1 0.900 ? ? ? m bmse000720 1 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 ? ? 4.172 ? ? ? 1 1 1 1 H40 ? bmse000720 1 1 1 ? ? 4.172 ? ? ? 1 1 1 1 H41 ? bmse000720 1 1 1 ? ? 4.172 ? ? ? 1 1 1 1 H46 ? bmse000720 1 1 1 ? ? 4.172 ? ? ? 1 1 1 1 H47 ? bmse000720 1 1 1 ? ? 4.172 ? ? ? 1 1 1 1 H52 ? bmse000720 1 2 1 ? ? 4.037 ? ? ? 1 1 1 1 H40 ? bmse000720 1 2 1 ? ? 4.037 ? ? ? 1 1 1 1 H41 ? bmse000720 1 2 1 ? ? 4.037 ? ? ? 1 1 1 1 H46 ? bmse000720 1 2 1 ? ? 4.037 ? ? ? 1 1 1 1 H47 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H32 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H33 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H34 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H35 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H36 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H37 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H38 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H39 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H42 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H43 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H44 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H45 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H48 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H49 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H50 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H51 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H59 ? bmse000720 1 3 1 ? ? 3.140 ? ? ? 1 1 1 1 H60 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H32 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H33 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H34 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H35 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H36 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H37 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H38 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H39 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H42 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H43 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H44 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H45 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H48 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H49 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H50 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H51 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H59 ? bmse000720 1 4 1 ? ? 2.988 ? ? ? 1 1 1 1 H60 ? bmse000720 1 5 1 ? ? 1.599 ? ? ? 1 1 1 1 H30 ? bmse000720 1 5 1 ? ? 1.599 ? ? ? 1 1 1 1 H31 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H32 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H33 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H34 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H35 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H36 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H37 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H38 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H39 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H42 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H43 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H44 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H45 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H48 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H49 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H50 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H51 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H59 ? bmse000720 1 6 1 ? ? 1.369 ? ? ? 1 1 1 1 H60 ? bmse000720 1 7 1 ? ? 0.900 ? ? ? 1 1 1 1 H53 ? bmse000720 1 7 1 ? ? 0.900 ? ? ? 1 1 1 1 H54 ? bmse000720 1 7 1 ? ? 0.900 ? ? ? 1 1 1 1 H55 ? bmse000720 1 7 1 ? ? 0.900 ? ? ? 1 1 1 1 H56 ? bmse000720 1 7 1 ? ? 0.900 ? ? ? 1 1 1 1 H57 ? bmse000720 1 7 1 ? ? 0.900 ? ? ? 1 1 1 1 H58 ? bmse000720 1 7 1 ? ? 0.900 ? ? ? 1 1 1 1 H61 ? bmse000720 1 7 1 ? ? 0.900 ? ? ? 1 1 1 1 H62 ? bmse000720 1 7 1 ? ? 0.900 ? ? ? 1 1 1 1 H63 ? bmse000720 1 7 1 ? ? 0.900 ? ? ? 1 1 1 1 H64 ? bmse000720 1 7 1 ? ? 0.900 ? ? ? 1 1 1 1 H65 ? bmse000720 1 7 1 ? ? 0.900 ? ? ? 1 1 1 1 H66 ? bmse000720 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 ? ? bmse000720 1 2 ? ? bmse000720 1 3 ? ? bmse000720 1 4 ? ? bmse000720 1 5 ? ? bmse000720 1 6 ? ? bmse000720 1 7 ? ? bmse000720 1 8 ? ? bmse000720 1 9 ? ? bmse000720 1 10 ? ? bmse000720 1 11 ? ? bmse000720 1 12 ? ? bmse000720 1 13 ? ? bmse000720 1 14 ? ? bmse000720 1 15 ? ? bmse000720 1 16 ? ? bmse000720 1 17 ? ? bmse000720 1 18 ? ? bmse000720 1 19 ? ? bmse000720 1 20 ? ? bmse000720 1 21 ? ? bmse000720 1 22 ? ? bmse000720 1 23 ? ? bmse000720 1 24 ? ? bmse000720 1 25 ? ? bmse000720 1 26 ? ? bmse000720 1 27 ? ? bmse000720 1 28 ? ? bmse000720 1 29 ? ? bmse000720 1 30 ? ? bmse000720 1 31 ? ? bmse000720 1 32 ? ? bmse000720 1 33 ? ? bmse000720 1 34 ? ? bmse000720 1 35 ? ? bmse000720 1 36 ? ? bmse000720 1 37 ? ? bmse000720 1 38 ? ? bmse000720 1 39 ? ? bmse000720 1 40 ? ? bmse000720 1 41 ? ? bmse000720 1 42 ? ? bmse000720 1 43 ? ? bmse000720 1 44 ? ? bmse000720 1 45 ? ? bmse000720 1 46 ? ? bmse000720 1 47 ? ? bmse000720 1 48 ? ? bmse000720 1 49 ? ? bmse000720 1 50 ? ? bmse000720 1 51 ? ? bmse000720 1 52 ? ? bmse000720 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 6.146 ? Height bmse000720 1 2 6.625 ? Height bmse000720 1 3 6.785 ? Height bmse000720 1 4 6.607 ? Height bmse000720 1 5 5.270 ? Height bmse000720 1 6 5.789 ? Height bmse000720 1 7 13.170 ? Height bmse000720 1 8 12.717 ? Height bmse000720 1 9 7.401 ? Height bmse000720 1 10 11.429 ? Height bmse000720 1 11 9.090 ? Height bmse000720 1 12 5.136 ? Height bmse000720 1 13 6.150 ? Height bmse000720 1 14 10.509 ? Height bmse000720 1 15 10.723 ? Height bmse000720 1 16 12.530 ? Height bmse000720 1 17 11.596 ? Height bmse000720 1 18 4.392 ? Height bmse000720 1 19 3.873 ? Height bmse000720 1 20 5.546 ? Height bmse000720 1 21 5.206 ? Height bmse000720 1 22 11.584 ? Height bmse000720 1 23 11.066 ? Height bmse000720 1 24 11.496 ? Height bmse000720 1 25 12.502 ? Height bmse000720 1 26 5.988 ? Height bmse000720 1 27 5.005 ? Height bmse000720 1 28 24.070 ? Height bmse000720 1 29 3.518 ? Height bmse000720 1 30 6.431 ? Height bmse000720 1 31 8.216 ? Height bmse000720 1 32 8.576 ? Height bmse000720 1 33 8.269 ? Height bmse000720 1 34 5.864 ? Height bmse000720 1 35 2.570 ? Height bmse000720 1 36 5.876 ? Height bmse000720 1 37 4.956 ? Height bmse000720 1 38 8.070 ? Height bmse000720 1 39 8.672 ? Height bmse000720 1 40 12.183 ? Height bmse000720 1 41 13.759 ? Height bmse000720 1 42 19.214 ? Height bmse000720 1 43 18.660 ? Height bmse000720 1 44 22.031 ? Height bmse000720 1 45 19.987 ? Height bmse000720 1 46 97.067 ? Height bmse000720 1 47 61.946 ? Height bmse000720 1 48 99.767 ? Height bmse000720 1 49 83.952 ? Height bmse000720 1 50 90.847 ? Height bmse000720 1 51 35.625 ? Height bmse000720 1 52 29.049 ? Height bmse000720 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 4.185 ? bmse000720 1 2 1 4.178 ? bmse000720 1 3 1 4.163 ? bmse000720 1 4 1 4.156 ? bmse000720 1 5 1 4.119 ? bmse000720 1 6 1 4.109 ? bmse000720 1 7 1 4.097 ? bmse000720 1 8 1 4.086 ? bmse000720 1 9 1 4.076 ? bmse000720 1 10 1 4.065 ? bmse000720 1 11 1 4.053 ? bmse000720 1 12 1 4.043 ? bmse000720 1 13 1 4.032 ? bmse000720 1 14 1 4.008 ? bmse000720 1 15 1 3.997 ? bmse000720 1 16 1 3.988 ? bmse000720 1 17 1 3.976 ? bmse000720 1 18 1 3.966 ? bmse000720 1 19 1 3.954 ? bmse000720 1 20 1 3.210 ? bmse000720 1 21 1 3.187 ? bmse000720 1 22 1 3.175 ? bmse000720 1 23 1 3.152 ? bmse000720 1 24 1 3.114 ? bmse000720 1 25 1 3.106 ? bmse000720 1 26 1 3.079 ? bmse000720 1 27 1 3.071 ? bmse000720 1 28 1 2.988 ? bmse000720 1 29 1 1.628 ? bmse000720 1 30 1 1.617 ? bmse000720 1 31 1 1.607 ? bmse000720 1 32 1 1.598 ? bmse000720 1 33 1 1.588 ? bmse000720 1 34 1 1.577 ? bmse000720 1 35 1 1.565 ? bmse000720 1 36 1 1.439 ? bmse000720 1 37 1 1.432 ? bmse000720 1 38 1 1.425 ? bmse000720 1 39 1 1.418 ? bmse000720 1 40 1 1.410 ? bmse000720 1 41 1 1.404 ? bmse000720 1 42 1 1.394 ? bmse000720 1 43 1 1.391 ? bmse000720 1 44 1 1.381 ? bmse000720 1 45 1 1.367 ? bmse000720 1 46 1 1.317 ? bmse000720 1 47 1 0.919 ? bmse000720 1 48 1 0.911 ? bmse000720 1 49 1 0.903 ? bmse000720 1 50 1 0.897 ? bmse000720 1 51 1 0.889 ? bmse000720 1 52 1 0.883 ? bmse000720 1 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 bmse000720 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000720 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 ? ? bmse000720 2 2 $software_2 ? ? bmse000720 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000720 2 2 ? ? bmse000720 2 3 ? ? bmse000720 2 4 ? ? bmse000720 2 5 ? ? bmse000720 2 6 ? ? bmse000720 2 7 ? ? bmse000720 2 8 ? ? bmse000720 2 9 ? ? bmse000720 2 10 ? ? bmse000720 2 11 ? ? bmse000720 2 12 ? ? bmse000720 2 13 ? ? bmse000720 2 14 ? ? bmse000720 2 15 ? ? bmse000720 2 16 ? ? bmse000720 2 17 ? ? bmse000720 2 18 ? ? bmse000720 2 19 ? ? bmse000720 2 20 ? ? bmse000720 2 21 ? ? bmse000720 2 22 ? ? bmse000720 2 23 ? ? bmse000720 2 24 ? ? bmse000720 2 25 ? ? bmse000720 2 26 ? ? bmse000720 2 27 ? ? bmse000720 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 172.104 ? ? ? ? bmse000720 2 2 1 170.460 ? ? ? ? bmse000720 2 3 1 68.403 ? ? ? ? bmse000720 2 4 1 68.346 ? ? ? ? bmse000720 2 5 1 67.466 ? ? ? ? bmse000720 2 6 1 67.452 ? ? ? ? bmse000720 2 7 1 62.355 ? ? ? ? bmse000720 2 8 1 39.600 ? ? ? ? bmse000720 2 9 1 39.580 ? ? ? ? bmse000720 2 10 1 39.470 ? ? ? ? bmse000720 2 11 1 39.410 ? ? ? ? bmse000720 2 12 1 34.261 ? ? ? ? bmse000720 2 13 1 31.052 ? ? ? ? bmse000720 2 14 1 31.037 ? ? ? ? bmse000720 2 15 1 30.908 ? ? ? ? bmse000720 2 16 1 30.871 ? ? ? ? bmse000720 2 17 1 29.643 ? ? ? ? bmse000720 2 18 1 24.339 ? ? ? ? bmse000720 2 19 1 24.200 ? ? ? ? bmse000720 2 20 1 24.173 ? ? ? ? bmse000720 2 21 1 23.695 ? ? ? ? bmse000720 2 22 1 23.675 ? ? ? ? bmse000720 2 23 1 14.436 ? ? ? ? bmse000720 2 24 1 14.400 ? ? ? ? bmse000720 2 25 1 11.317 ? ? ? ? bmse000720 2 26 1 11.275 ? ? ? ? bmse000720 2 27 1 11.250 ? ? ? ? bmse000720 2 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 ? ? 172.104 ? ? ? 1 1 1 1 C27 ? bmse000720 2 2 1 ? ? 170.460 ? ? ? 1 1 1 1 C26 ? bmse000720 2 3 1 ? ? 68.403 ? ? ? 1 1 1 1 C16 ? bmse000720 2 3 1 ? ? 68.403 ? ? ? 1 1 1 1 C19 ? bmse000720 2 4 1 ? ? 68.346 ? ? ? 1 1 1 1 C16 ? bmse000720 2 4 1 ? ? 68.346 ? ? ? 1 1 1 1 C19 ? bmse000720 2 5 1 ? ? 67.466 ? ? ? 1 1 1 1 C16 ? bmse000720 2 5 1 ? ? 67.466 ? ? ? 1 1 1 1 C19 ? bmse000720 2 6 1 ? ? 67.452 ? ? ? 1 1 1 1 C16 ? bmse000720 2 6 1 ? ? 67.452 ? ? ? 1 1 1 1 C19 ? bmse000720 2 7 1 ? ? 62.355 ? ? ? 1 1 1 1 C22 ? bmse000720 2 8 1 ? ? 39.600 ? ? ? 1 1 1 1 C10 ? bmse000720 2 8 1 ? ? 39.600 ? ? ? 1 1 1 1 C11 ? bmse000720 2 9 1 ? ? 39.580 ? ? ? 1 1 1 1 C10 ? bmse000720 2 9 1 ? ? 39.580 ? ? ? 1 1 1 1 C11 ? bmse000720 2 10 1 ? ? 39.470 ? ? ? 1 1 1 1 C10 ? bmse000720 2 10 1 ? ? 39.470 ? ? ? 1 1 1 1 C11 ? bmse000720 2 11 1 ? ? 39.410 ? ? ? 1 1 1 1 C10 ? bmse000720 2 11 1 ? ? 39.410 ? ? ? 1 1 1 1 C11 ? bmse000720 2 12 1 ? ? 34.261 ? ? ? 1 1 1 1 C12 ? bmse000720 2 12 1 ? ? 34.261 ? ? ? 1 1 1 1 C13 ? bmse000720 2 12 1 ? ? 34.261 ? ? ? 1 1 1 1 C14 ? bmse000720 2 12 1 ? ? 34.261 ? ? ? 1 1 1 1 C15 ? bmse000720 2 12 1 ? ? 34.261 ? ? ? 1 1 1 1 C17 ? bmse000720 2 12 1 ? ? 34.261 ? ? ? 1 1 1 1 C18 ? bmse000720 2 12 1 ? ? 34.261 ? ? ? 1 1 1 1 C20 ? bmse000720 2 12 1 ? ? 34.261 ? ? ? 1 1 1 1 C21 ? bmse000720 2 12 1 ? ? 34.261 ? ? ? 1 1 1 1 C25 ? bmse000720 2 13 1 ? ? 31.052 ? ? ? 1 1 1 1 C12 ? bmse000720 2 13 1 ? ? 31.052 ? ? ? 1 1 1 1 C13 ? bmse000720 2 13 1 ? ? 31.052 ? ? ? 1 1 1 1 C14 ? bmse000720 2 13 1 ? ? 31.052 ? ? ? 1 1 1 1 C15 ? bmse000720 2 13 1 ? ? 31.052 ? ? ? 1 1 1 1 C17 ? bmse000720 2 13 1 ? ? 31.052 ? ? ? 1 1 1 1 C18 ? bmse000720 2 13 1 ? ? 31.052 ? ? ? 1 1 1 1 C20 ? bmse000720 2 13 1 ? ? 31.052 ? ? ? 1 1 1 1 C21 ? bmse000720 2 13 1 ? ? 31.052 ? ? ? 1 1 1 1 C25 ? bmse000720 2 14 1 ? ? 31.037 ? ? ? 1 1 1 1 C12 ? bmse000720 2 14 1 ? ? 31.037 ? ? ? 1 1 1 1 C13 ? bmse000720 2 14 1 ? ? 31.037 ? ? ? 1 1 1 1 C14 ? bmse000720 2 14 1 ? ? 31.037 ? ? ? 1 1 1 1 C15 ? bmse000720 2 14 1 ? ? 31.037 ? ? ? 1 1 1 1 C17 ? bmse000720 2 14 1 ? ? 31.037 ? ? ? 1 1 1 1 C18 ? bmse000720 2 14 1 ? ? 31.037 ? ? ? 1 1 1 1 C20 ? bmse000720 2 14 1 ? ? 31.037 ? ? ? 1 1 1 1 C21 ? bmse000720 2 14 1 ? ? 31.037 ? ? ? 1 1 1 1 C25 ? bmse000720 2 15 1 ? ? 30.908 ? ? ? 1 1 1 1 C12 ? bmse000720 2 15 1 ? ? 30.908 ? ? ? 1 1 1 1 C13 ? bmse000720 2 15 1 ? ? 30.908 ? ? ? 1 1 1 1 C14 ? bmse000720 2 15 1 ? ? 30.908 ? ? ? 1 1 1 1 C15 ? bmse000720 2 15 1 ? ? 30.908 ? ? ? 1 1 1 1 C17 ? bmse000720 2 15 1 ? ? 30.908 ? ? ? 1 1 1 1 C18 ? bmse000720 2 15 1 ? ? 30.908 ? ? ? 1 1 1 1 C20 ? bmse000720 2 15 1 ? ? 30.908 ? ? ? 1 1 1 1 C21 ? bmse000720 2 15 1 ? ? 30.908 ? ? ? 1 1 1 1 C25 ? bmse000720 2 16 1 ? ? 30.871 ? ? ? 1 1 1 1 C12 ? bmse000720 2 16 1 ? ? 30.871 ? ? ? 1 1 1 1 C13 ? bmse000720 2 16 1 ? ? 30.871 ? ? ? 1 1 1 1 C14 ? bmse000720 2 16 1 ? ? 30.871 ? ? ? 1 1 1 1 C15 ? bmse000720 2 16 1 ? ? 30.871 ? ? ? 1 1 1 1 C17 ? bmse000720 2 16 1 ? ? 30.871 ? ? ? 1 1 1 1 C18 ? bmse000720 2 16 1 ? ? 30.871 ? ? ? 1 1 1 1 C20 ? bmse000720 2 16 1 ? ? 30.871 ? ? ? 1 1 1 1 C21 ? bmse000720 2 16 1 ? ? 30.871 ? ? ? 1 1 1 1 C25 ? bmse000720 2 17 1 ? ? 29.643 ? ? ? 1 1 1 1 C12 ? bmse000720 2 17 1 ? ? 29.643 ? ? ? 1 1 1 1 C13 ? bmse000720 2 17 1 ? ? 29.643 ? ? ? 1 1 1 1 C14 ? bmse000720 2 17 1 ? ? 29.643 ? ? ? 1 1 1 1 C15 ? bmse000720 2 17 1 ? ? 29.643 ? ? ? 1 1 1 1 C17 ? bmse000720 2 17 1 ? ? 29.643 ? ? ? 1 1 1 1 C18 ? bmse000720 2 17 1 ? ? 29.643 ? ? ? 1 1 1 1 C20 ? bmse000720 2 17 1 ? ? 29.643 ? ? ? 1 1 1 1 C21 ? bmse000720 2 17 1 ? ? 29.643 ? ? ? 1 1 1 1 C25 ? bmse000720 2 18 1 ? ? 24.339 ? ? ? 1 1 1 1 C12 ? bmse000720 2 18 1 ? ? 24.339 ? ? ? 1 1 1 1 C13 ? bmse000720 2 18 1 ? ? 24.339 ? ? ? 1 1 1 1 C14 ? bmse000720 2 18 1 ? ? 24.339 ? ? ? 1 1 1 1 C15 ? bmse000720 2 18 1 ? ? 24.339 ? ? ? 1 1 1 1 C17 ? bmse000720 2 18 1 ? ? 24.339 ? ? ? 1 1 1 1 C18 ? bmse000720 2 18 1 ? ? 24.339 ? ? ? 1 1 1 1 C20 ? bmse000720 2 18 1 ? ? 24.339 ? ? ? 1 1 1 1 C21 ? bmse000720 2 18 1 ? ? 24.339 ? ? ? 1 1 1 1 C25 ? bmse000720 2 19 1 ? ? 24.200 ? ? ? 1 1 1 1 C12 ? bmse000720 2 19 1 ? ? 24.200 ? ? ? 1 1 1 1 C13 ? bmse000720 2 19 1 ? ? 24.200 ? ? ? 1 1 1 1 C14 ? bmse000720 2 19 1 ? ? 24.200 ? ? ? 1 1 1 1 C15 ? bmse000720 2 19 1 ? ? 24.200 ? ? ? 1 1 1 1 C17 ? bmse000720 2 19 1 ? ? 24.200 ? ? ? 1 1 1 1 C18 ? bmse000720 2 19 1 ? ? 24.200 ? ? ? 1 1 1 1 C20 ? bmse000720 2 19 1 ? ? 24.200 ? ? ? 1 1 1 1 C21 ? bmse000720 2 19 1 ? ? 24.200 ? ? ? 1 1 1 1 C25 ? bmse000720 2 20 1 ? ? 24.173 ? ? ? 1 1 1 1 C12 ? bmse000720 2 20 1 ? ? 24.173 ? ? ? 1 1 1 1 C13 ? bmse000720 2 20 1 ? ? 24.173 ? ? ? 1 1 1 1 C14 ? bmse000720 2 20 1 ? ? 24.173 ? ? ? 1 1 1 1 C15 ? bmse000720 2 20 1 ? ? 24.173 ? ? ? 1 1 1 1 C17 ? bmse000720 2 20 1 ? ? 24.173 ? ? ? 1 1 1 1 C18 ? bmse000720 2 20 1 ? ? 24.173 ? ? ? 1 1 1 1 C20 ? bmse000720 2 20 1 ? ? 24.173 ? ? ? 1 1 1 1 C21 ? bmse000720 2 20 1 ? ? 24.173 ? ? ? 1 1 1 1 C25 ? bmse000720 2 21 1 ? ? 23.695 ? ? ? 1 1 1 1 C12 ? bmse000720 2 21 1 ? ? 23.695 ? ? ? 1 1 1 1 C13 ? bmse000720 2 21 1 ? ? 23.695 ? ? ? 1 1 1 1 C14 ? bmse000720 2 21 1 ? ? 23.695 ? ? ? 1 1 1 1 C15 ? bmse000720 2 21 1 ? ? 23.695 ? ? ? 1 1 1 1 C17 ? bmse000720 2 21 1 ? ? 23.695 ? ? ? 1 1 1 1 C18 ? bmse000720 2 21 1 ? ? 23.695 ? ? ? 1 1 1 1 C20 ? bmse000720 2 21 1 ? ? 23.695 ? ? ? 1 1 1 1 C21 ? bmse000720 2 21 1 ? ? 23.695 ? ? ? 1 1 1 1 C25 ? bmse000720 2 22 1 ? ? 23.675 ? ? ? 1 1 1 1 C12 ? bmse000720 2 22 1 ? ? 23.675 ? ? ? 1 1 1 1 C13 ? bmse000720 2 22 1 ? ? 23.675 ? ? ? 1 1 1 1 C14 ? bmse000720 2 22 1 ? ? 23.675 ? ? ? 1 1 1 1 C15 ? bmse000720 2 22 1 ? ? 23.675 ? ? ? 1 1 1 1 C17 ? bmse000720 2 22 1 ? ? 23.675 ? ? ? 1 1 1 1 C18 ? bmse000720 2 22 1 ? ? 23.675 ? ? ? 1 1 1 1 C20 ? bmse000720 2 22 1 ? ? 23.675 ? ? ? 1 1 1 1 C21 ? bmse000720 2 22 1 ? ? 23.675 ? ? ? 1 1 1 1 C25 ? bmse000720 2 23 1 ? ? 14.436 ? ? ? 1 1 1 1 C23 ? bmse000720 2 23 1 ? ? 14.436 ? ? ? 1 1 1 1 C24 ? bmse000720 2 23 1 ? ? 14.436 ? ? ? 1 1 1 1 C28 ? bmse000720 2 23 1 ? ? 14.436 ? ? ? 1 1 1 1 C29 ? bmse000720 2 24 1 ? ? 14.400 ? ? ? 1 1 1 1 C23 ? bmse000720 2 24 1 ? ? 14.400 ? ? ? 1 1 1 1 C24 ? bmse000720 2 24 1 ? ? 14.400 ? ? ? 1 1 1 1 C28 ? bmse000720 2 24 1 ? ? 14.400 ? ? ? 1 1 1 1 C29 ? bmse000720 2 25 1 ? ? 11.317 ? ? ? 1 1 1 1 C23 ? bmse000720 2 25 1 ? ? 11.317 ? ? ? 1 1 1 1 C24 ? bmse000720 2 25 1 ? ? 11.317 ? ? ? 1 1 1 1 C28 ? bmse000720 2 25 1 ? ? 11.317 ? ? ? 1 1 1 1 C29 ? bmse000720 2 26 1 ? ? 11.275 ? ? ? 1 1 1 1 C23 ? bmse000720 2 26 1 ? ? 11.275 ? ? ? 1 1 1 1 C24 ? bmse000720 2 26 1 ? ? 11.275 ? ? ? 1 1 1 1 C28 ? bmse000720 2 26 1 ? ? 11.275 ? ? ? 1 1 1 1 C29 ? bmse000720 2 27 1 ? ? 11.250 ? ? ? 1 1 1 1 C23 ? bmse000720 2 27 1 ? ? 11.250 ? ? ? 1 1 1 1 C24 ? bmse000720 2 27 1 ? ? 11.250 ? ? ? 1 1 1 1 C28 ? bmse000720 2 27 1 ? ? 11.250 ? ? ? 1 1 1 1 C29 ? bmse000720 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 ? ? bmse000720 2 2 ? ? bmse000720 2 3 ? ? bmse000720 2 4 ? ? bmse000720 2 5 ? ? bmse000720 2 6 ? ? bmse000720 2 7 ? ? bmse000720 2 8 ? ? bmse000720 2 9 ? ? bmse000720 2 10 ? ? bmse000720 2 11 ? ? bmse000720 2 12 ? ? bmse000720 2 13 ? ? bmse000720 2 14 ? ? bmse000720 2 15 ? ? bmse000720 2 16 ? ? bmse000720 2 17 ? ? bmse000720 2 18 ? ? bmse000720 2 19 ? ? bmse000720 2 20 ? ? bmse000720 2 21 ? ? bmse000720 2 22 ? ? bmse000720 2 23 ? ? bmse000720 2 24 ? ? bmse000720 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 2.683 ? Height bmse000720 2 2 2.861 ? Height bmse000720 2 3 2.213 ? Height bmse000720 2 4 2.087 ? Height bmse000720 2 5 2.886 ? Height bmse000720 2 6 4.313 ? Height bmse000720 2 7 2.863 ? Height bmse000720 2 8 4.075 ? Height bmse000720 2 9 2.067 ? Height bmse000720 2 10 2.728 ? Height bmse000720 2 11 2.794 ? Height bmse000720 2 12 4.387 ? Height bmse000720 2 13 3.283 ? Height bmse000720 2 14 2.762 ? Height bmse000720 2 15 5.344 ? Height bmse000720 2 16 5.956 ? Height bmse000720 2 17 3.898 ? Height bmse000720 2 18 3.843 ? Height bmse000720 2 19 10.042 ? Height bmse000720 2 20 6.468 ? Height bmse000720 2 21 8.711 ? Height bmse000720 2 22 7.021 ? Height bmse000720 2 23 4.271 ? Height bmse000720 2 24 4.918 ? Height bmse000720 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 1 172.109 ? bmse000720 2 2 1 170.478 ? bmse000720 2 3 1 68.405 ? bmse000720 2 4 1 68.346 ? bmse000720 2 5 1 67.475 ? bmse000720 2 6 1 62.369 ? bmse000720 2 7 1 39.610 ? bmse000720 2 8 1 39.585 ? bmse000720 2 9 1 39.479 ? bmse000720 2 10 1 39.412 ? bmse000720 2 11 1 34.269 ? bmse000720 2 12 1 31.038 ? bmse000720 2 13 1 30.920 ? bmse000720 2 14 1 30.886 ? bmse000720 2 15 1 29.651 ? bmse000720 2 16 1 24.350 ? bmse000720 2 17 1 24.210 ? bmse000720 2 18 1 24.181 ? bmse000720 2 19 1 23.697 ? bmse000720 2 20 1 14.438 ? bmse000720 2 21 1 14.414 ? bmse000720 2 22 1 11.328 ? bmse000720 2 23 1 11.290 ? bmse000720 2 24 1 11.260 ? bmse000720 2 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 bmse000720 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000720 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 ? ? bmse000720 3 2 $software_2 ? ? bmse000720 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000720 3 2 ? ? bmse000720 3 3 ? ? bmse000720 3 4 ? ? bmse000720 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 62.354 ? ? ? ? bmse000720 3 2 1 39.598 ? ? ? ? bmse000720 3 3 1 39.578 ? ? ? ? bmse000720 3 4 1 39.468 ? ? ? ? bmse000720 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 ? ? 62.354 ? ? ? 1 1 1 1 C22 ? bmse000720 3 2 1 ? ? 39.598 ? ? ? 1 1 1 1 C10 ? bmse000720 3 2 1 ? ? 39.598 ? ? ? 1 1 1 1 C11 ? bmse000720 3 3 1 ? ? 39.578 ? ? ? 1 1 1 1 C10 ? bmse000720 3 3 1 ? ? 39.578 ? ? ? 1 1 1 1 C11 ? bmse000720 3 4 1 ? ? 39.468 ? ? ? 1 1 1 1 C10 ? bmse000720 3 4 1 ? ? 39.468 ? ? ? 1 1 1 1 C11 ? bmse000720 3 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 bmse000720 _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 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 ? ? bmse000720 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 ? ? bmse000720 4 2 $software_2 ? ? bmse000720 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000720 4 2 ? ? bmse000720 4 3 ? ? bmse000720 4 4 ? ? bmse000720 4 5 ? ? bmse000720 4 6 ? ? bmse000720 4 7 ? ? bmse000720 4 8 ? ? bmse000720 4 9 ? ? bmse000720 4 10 ? ? bmse000720 4 11 ? ? bmse000720 4 12 ? ? bmse000720 4 13 ? ? bmse000720 4 14 ? ? bmse000720 4 15 ? ? bmse000720 4 16 ? ? bmse000720 4 17 ? ? bmse000720 4 18 ? ? bmse000720 4 19 ? ? bmse000720 4 20 ? ? bmse000720 4 21 ? ? bmse000720 4 22 ? ? bmse000720 4 23 ? ? bmse000720 4 24 ? ? bmse000720 4 25 ? ? bmse000720 4 26 ? ? bmse000720 4 27 ? ? bmse000720 4 28 ? ? bmse000720 4 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 -1 ? direction bmse000720 4 2 -1 ? direction bmse000720 4 3 -1 ? direction bmse000720 4 4 -1 ? direction bmse000720 4 5 1 ? direction bmse000720 4 6 1 ? direction bmse000720 4 7 1 ? direction bmse000720 4 8 1 ? direction bmse000720 4 9 1 ? direction bmse000720 4 10 -1 ? direction bmse000720 4 11 -1 ? direction bmse000720 4 12 -1 ? direction bmse000720 4 13 -1 ? direction bmse000720 4 14 -1 ? direction bmse000720 4 15 -1 ? direction bmse000720 4 16 -1 ? direction bmse000720 4 17 -1 ? direction bmse000720 4 18 -1 ? direction bmse000720 4 19 -1 ? direction bmse000720 4 20 -1 ? direction bmse000720 4 21 -1 ? direction bmse000720 4 22 -1 ? direction bmse000720 4 23 -1 ? direction bmse000720 4 24 1 ? direction bmse000720 4 25 1 ? direction bmse000720 4 26 1 ? direction bmse000720 4 27 1 ? direction bmse000720 4 28 1 ? direction bmse000720 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 68.402 ? negative ? ? bmse000720 4 2 1 68.345 ? negative ? ? bmse000720 4 3 1 67.465 ? negative ? ? bmse000720 4 4 1 67.451 ? negative ? ? bmse000720 4 5 1 62.355 ? positive ? ? bmse000720 4 6 1 39.600 ? positive ? ? bmse000720 4 7 1 39.580 ? positive ? ? bmse000720 4 8 1 39.470 ? positive ? ? bmse000720 4 9 1 39.409 ? positive ? ? bmse000720 4 10 1 34.255 ? negative ? ? bmse000720 4 11 1 31.051 ? negative ? ? bmse000720 4 12 1 31.033 ? negative ? ? bmse000720 4 13 1 30.906 ? negative ? ? bmse000720 4 14 1 30.870 ? negative ? ? bmse000720 4 15 1 29.693 ? negative ? ? bmse000720 4 16 1 29.673 ? negative ? ? bmse000720 4 17 1 29.640 ? negative ? ? bmse000720 4 18 1 29.632 ? negative ? ? bmse000720 4 19 1 24.337 ? negative ? ? bmse000720 4 20 1 24.198 ? negative ? ? bmse000720 4 21 1 24.172 ? negative ? ? bmse000720 4 22 1 23.694 ? negative ? ? bmse000720 4 23 1 23.674 ? negative ? ? bmse000720 4 24 1 14.431 ? positive ? ? bmse000720 4 25 1 14.394 ? positive ? ? bmse000720 4 26 1 11.316 ? positive ? ? bmse000720 4 27 1 11.273 ? positive ? ? bmse000720 4 28 1 11.247 ? positive ? ? bmse000720 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 ? ? 68.402 ? ? ? 1 1 1 1 C16 ? bmse000720 4 1 1 ? ? 68.402 ? ? ? 1 1 1 1 C19 ? bmse000720 4 2 1 ? ? 68.345 ? ? ? 1 1 1 1 C16 ? bmse000720 4 2 1 ? ? 68.345 ? ? ? 1 1 1 1 C19 ? bmse000720 4 3 1 ? ? 67.465 ? ? ? 1 1 1 1 C16 ? bmse000720 4 3 1 ? ? 67.465 ? ? ? 1 1 1 1 C19 ? bmse000720 4 4 1 ? ? 67.451 ? ? ? 1 1 1 1 C16 ? bmse000720 4 4 1 ? ? 67.451 ? ? ? 1 1 1 1 C19 ? bmse000720 4 5 1 ? ? 62.355 ? ? ? 1 1 1 1 C22 ? bmse000720 4 6 1 ? ? 39.600 ? ? ? 1 1 1 1 C10 ? bmse000720 4 6 1 ? ? 39.600 ? ? ? 1 1 1 1 C11 ? bmse000720 4 7 1 ? ? 39.580 ? ? ? 1 1 1 1 C10 ? bmse000720 4 7 1 ? ? 39.580 ? ? ? 1 1 1 1 C11 ? bmse000720 4 8 1 ? ? 39.470 ? ? ? 1 1 1 1 C10 ? bmse000720 4 8 1 ? ? 39.470 ? ? ? 1 1 1 1 C11 ? bmse000720 4 9 1 ? ? 39.409 ? ? ? 1 1 1 1 C10 ? bmse000720 4 9 1 ? ? 39.409 ? ? ? 1 1 1 1 C11 ? bmse000720 4 10 1 ? ? 34.255 ? ? ? 1 1 1 1 C12 ? bmse000720 4 10 1 ? ? 34.255 ? ? ? 1 1 1 1 C13 ? bmse000720 4 10 1 ? ? 34.255 ? ? ? 1 1 1 1 C14 ? bmse000720 4 10 1 ? ? 34.255 ? ? ? 1 1 1 1 C15 ? bmse000720 4 10 1 ? ? 34.255 ? ? ? 1 1 1 1 C17 ? bmse000720 4 10 1 ? ? 34.255 ? ? ? 1 1 1 1 C18 ? bmse000720 4 10 1 ? ? 34.255 ? ? ? 1 1 1 1 C20 ? bmse000720 4 10 1 ? ? 34.255 ? ? ? 1 1 1 1 C21 ? bmse000720 4 10 1 ? ? 34.255 ? ? ? 1 1 1 1 C25 ? bmse000720 4 11 1 ? ? 31.051 ? ? ? 1 1 1 1 C12 ? bmse000720 4 11 1 ? ? 31.051 ? ? ? 1 1 1 1 C13 ? bmse000720 4 11 1 ? ? 31.051 ? ? ? 1 1 1 1 C14 ? bmse000720 4 11 1 ? ? 31.051 ? ? ? 1 1 1 1 C15 ? bmse000720 4 11 1 ? ? 31.051 ? ? ? 1 1 1 1 C17 ? bmse000720 4 11 1 ? ? 31.051 ? ? ? 1 1 1 1 C18 ? bmse000720 4 11 1 ? ? 31.051 ? ? ? 1 1 1 1 C20 ? bmse000720 4 11 1 ? ? 31.051 ? ? ? 1 1 1 1 C21 ? bmse000720 4 11 1 ? ? 31.051 ? ? ? 1 1 1 1 C25 ? bmse000720 4 12 1 ? ? 31.033 ? ? ? 1 1 1 1 C12 ? bmse000720 4 12 1 ? ? 31.033 ? ? ? 1 1 1 1 C13 ? bmse000720 4 12 1 ? ? 31.033 ? ? ? 1 1 1 1 C14 ? bmse000720 4 12 1 ? ? 31.033 ? ? ? 1 1 1 1 C15 ? bmse000720 4 12 1 ? ? 31.033 ? ? ? 1 1 1 1 C17 ? bmse000720 4 12 1 ? ? 31.033 ? ? ? 1 1 1 1 C18 ? bmse000720 4 12 1 ? ? 31.033 ? ? ? 1 1 1 1 C20 ? bmse000720 4 12 1 ? ? 31.033 ? ? ? 1 1 1 1 C21 ? bmse000720 4 12 1 ? ? 31.033 ? ? ? 1 1 1 1 C25 ? bmse000720 4 13 1 ? ? 30.906 ? ? ? 1 1 1 1 C12 ? bmse000720 4 13 1 ? ? 30.906 ? ? ? 1 1 1 1 C13 ? bmse000720 4 13 1 ? ? 30.906 ? ? ? 1 1 1 1 C14 ? bmse000720 4 13 1 ? ? 30.906 ? ? ? 1 1 1 1 C15 ? bmse000720 4 13 1 ? ? 30.906 ? ? ? 1 1 1 1 C17 ? bmse000720 4 13 1 ? ? 30.906 ? ? ? 1 1 1 1 C18 ? bmse000720 4 13 1 ? ? 30.906 ? ? ? 1 1 1 1 C20 ? bmse000720 4 13 1 ? ? 30.906 ? ? ? 1 1 1 1 C21 ? bmse000720 4 13 1 ? ? 30.906 ? ? ? 1 1 1 1 C25 ? bmse000720 4 14 1 ? ? 30.870 ? ? ? 1 1 1 1 C12 ? bmse000720 4 14 1 ? ? 30.870 ? ? ? 1 1 1 1 C13 ? bmse000720 4 14 1 ? ? 30.870 ? ? ? 1 1 1 1 C14 ? bmse000720 4 14 1 ? ? 30.870 ? ? ? 1 1 1 1 C15 ? bmse000720 4 14 1 ? ? 30.870 ? ? ? 1 1 1 1 C17 ? bmse000720 4 14 1 ? ? 30.870 ? ? ? 1 1 1 1 C18 ? bmse000720 4 14 1 ? ? 30.870 ? ? ? 1 1 1 1 C20 ? bmse000720 4 14 1 ? ? 30.870 ? ? ? 1 1 1 1 C21 ? bmse000720 4 14 1 ? ? 30.870 ? ? ? 1 1 1 1 C25 ? bmse000720 4 15 1 ? ? 29.693 ? ? ? 1 1 1 1 C12 ? bmse000720 4 15 1 ? ? 29.693 ? ? ? 1 1 1 1 C13 ? bmse000720 4 15 1 ? ? 29.693 ? ? ? 1 1 1 1 C14 ? bmse000720 4 15 1 ? ? 29.693 ? ? ? 1 1 1 1 C15 ? bmse000720 4 15 1 ? ? 29.693 ? ? ? 1 1 1 1 C17 ? bmse000720 4 15 1 ? ? 29.693 ? ? ? 1 1 1 1 C18 ? bmse000720 4 15 1 ? ? 29.693 ? ? ? 1 1 1 1 C20 ? bmse000720 4 15 1 ? ? 29.693 ? ? ? 1 1 1 1 C21 ? bmse000720 4 15 1 ? ? 29.693 ? ? ? 1 1 1 1 C25 ? bmse000720 4 16 1 ? ? 29.673 ? ? ? 1 1 1 1 C12 ? bmse000720 4 16 1 ? ? 29.673 ? ? ? 1 1 1 1 C13 ? bmse000720 4 16 1 ? ? 29.673 ? ? ? 1 1 1 1 C14 ? bmse000720 4 16 1 ? ? 29.673 ? ? ? 1 1 1 1 C15 ? bmse000720 4 16 1 ? ? 29.673 ? ? ? 1 1 1 1 C17 ? bmse000720 4 16 1 ? ? 29.673 ? ? ? 1 1 1 1 C18 ? bmse000720 4 16 1 ? ? 29.673 ? ? ? 1 1 1 1 C20 ? bmse000720 4 16 1 ? ? 29.673 ? ? ? 1 1 1 1 C21 ? bmse000720 4 16 1 ? ? 29.673 ? ? ? 1 1 1 1 C25 ? bmse000720 4 17 1 ? ? 29.640 ? ? ? 1 1 1 1 C12 ? bmse000720 4 17 1 ? ? 29.640 ? ? ? 1 1 1 1 C13 ? bmse000720 4 17 1 ? ? 29.640 ? ? ? 1 1 1 1 C14 ? bmse000720 4 17 1 ? ? 29.640 ? ? ? 1 1 1 1 C15 ? bmse000720 4 17 1 ? ? 29.640 ? ? ? 1 1 1 1 C17 ? bmse000720 4 17 1 ? ? 29.640 ? ? ? 1 1 1 1 C18 ? bmse000720 4 17 1 ? ? 29.640 ? ? ? 1 1 1 1 C20 ? bmse000720 4 17 1 ? ? 29.640 ? ? ? 1 1 1 1 C21 ? bmse000720 4 17 1 ? ? 29.640 ? ? ? 1 1 1 1 C25 ? bmse000720 4 18 1 ? ? 29.632 ? ? ? 1 1 1 1 C12 ? bmse000720 4 18 1 ? ? 29.632 ? ? ? 1 1 1 1 C13 ? bmse000720 4 18 1 ? ? 29.632 ? ? ? 1 1 1 1 C14 ? bmse000720 4 18 1 ? ? 29.632 ? ? ? 1 1 1 1 C15 ? bmse000720 4 18 1 ? ? 29.632 ? ? ? 1 1 1 1 C17 ? bmse000720 4 18 1 ? ? 29.632 ? ? ? 1 1 1 1 C18 ? bmse000720 4 18 1 ? ? 29.632 ? ? ? 1 1 1 1 C20 ? bmse000720 4 18 1 ? ? 29.632 ? ? ? 1 1 1 1 C21 ? bmse000720 4 18 1 ? ? 29.632 ? ? ? 1 1 1 1 C25 ? bmse000720 4 19 1 ? ? 24.337 ? ? ? 1 1 1 1 C12 ? bmse000720 4 19 1 ? ? 24.337 ? ? ? 1 1 1 1 C13 ? bmse000720 4 19 1 ? ? 24.337 ? ? ? 1 1 1 1 C14 ? bmse000720 4 19 1 ? ? 24.337 ? ? ? 1 1 1 1 C15 ? bmse000720 4 19 1 ? ? 24.337 ? ? ? 1 1 1 1 C17 ? bmse000720 4 19 1 ? ? 24.337 ? ? ? 1 1 1 1 C18 ? bmse000720 4 19 1 ? ? 24.337 ? ? ? 1 1 1 1 C20 ? bmse000720 4 19 1 ? ? 24.337 ? ? ? 1 1 1 1 C21 ? bmse000720 4 19 1 ? ? 24.337 ? ? ? 1 1 1 1 C25 ? bmse000720 4 20 1 ? ? 24.198 ? ? ? 1 1 1 1 C12 ? bmse000720 4 20 1 ? ? 24.198 ? ? ? 1 1 1 1 C13 ? bmse000720 4 20 1 ? ? 24.198 ? ? ? 1 1 1 1 C14 ? bmse000720 4 20 1 ? ? 24.198 ? ? ? 1 1 1 1 C15 ? bmse000720 4 20 1 ? ? 24.198 ? ? ? 1 1 1 1 C17 ? bmse000720 4 20 1 ? ? 24.198 ? ? ? 1 1 1 1 C18 ? bmse000720 4 20 1 ? ? 24.198 ? ? ? 1 1 1 1 C20 ? bmse000720 4 20 1 ? ? 24.198 ? ? ? 1 1 1 1 C21 ? bmse000720 4 20 1 ? ? 24.198 ? ? ? 1 1 1 1 C25 ? bmse000720 4 21 1 ? ? 24.172 ? ? ? 1 1 1 1 C12 ? bmse000720 4 21 1 ? ? 24.172 ? ? ? 1 1 1 1 C13 ? bmse000720 4 21 1 ? ? 24.172 ? ? ? 1 1 1 1 C14 ? bmse000720 4 21 1 ? ? 24.172 ? ? ? 1 1 1 1 C15 ? bmse000720 4 21 1 ? ? 24.172 ? ? ? 1 1 1 1 C17 ? bmse000720 4 21 1 ? ? 24.172 ? ? ? 1 1 1 1 C18 ? bmse000720 4 21 1 ? ? 24.172 ? ? ? 1 1 1 1 C20 ? bmse000720 4 21 1 ? ? 24.172 ? ? ? 1 1 1 1 C21 ? bmse000720 4 21 1 ? ? 24.172 ? ? ? 1 1 1 1 C25 ? bmse000720 4 22 1 ? ? 23.694 ? ? ? 1 1 1 1 C12 ? bmse000720 4 22 1 ? ? 23.694 ? ? ? 1 1 1 1 C13 ? bmse000720 4 22 1 ? ? 23.694 ? ? ? 1 1 1 1 C14 ? bmse000720 4 22 1 ? ? 23.694 ? ? ? 1 1 1 1 C15 ? bmse000720 4 22 1 ? ? 23.694 ? ? ? 1 1 1 1 C17 ? bmse000720 4 22 1 ? ? 23.694 ? ? ? 1 1 1 1 C18 ? bmse000720 4 22 1 ? ? 23.694 ? ? ? 1 1 1 1 C20 ? bmse000720 4 22 1 ? ? 23.694 ? ? ? 1 1 1 1 C21 ? bmse000720 4 22 1 ? ? 23.694 ? ? ? 1 1 1 1 C25 ? bmse000720 4 23 1 ? ? 23.674 ? ? ? 1 1 1 1 C12 ? bmse000720 4 23 1 ? ? 23.674 ? ? ? 1 1 1 1 C13 ? bmse000720 4 23 1 ? ? 23.674 ? ? ? 1 1 1 1 C14 ? bmse000720 4 23 1 ? ? 23.674 ? ? ? 1 1 1 1 C15 ? bmse000720 4 23 1 ? ? 23.674 ? ? ? 1 1 1 1 C17 ? bmse000720 4 23 1 ? ? 23.674 ? ? ? 1 1 1 1 C18 ? bmse000720 4 23 1 ? ? 23.674 ? ? ? 1 1 1 1 C20 ? bmse000720 4 23 1 ? ? 23.674 ? ? ? 1 1 1 1 C21 ? bmse000720 4 23 1 ? ? 23.674 ? ? ? 1 1 1 1 C25 ? bmse000720 4 24 1 ? ? 14.431 ? ? ? 1 1 1 1 C23 ? bmse000720 4 24 1 ? ? 14.431 ? ? ? 1 1 1 1 C24 ? bmse000720 4 24 1 ? ? 14.431 ? ? ? 1 1 1 1 C28 ? bmse000720 4 24 1 ? ? 14.431 ? ? ? 1 1 1 1 C29 ? bmse000720 4 25 1 ? ? 14.394 ? ? ? 1 1 1 1 C23 ? bmse000720 4 25 1 ? ? 14.394 ? ? ? 1 1 1 1 C24 ? bmse000720 4 25 1 ? ? 14.394 ? ? ? 1 1 1 1 C28 ? bmse000720 4 25 1 ? ? 14.394 ? ? ? 1 1 1 1 C29 ? bmse000720 4 26 1 ? ? 11.316 ? ? ? 1 1 1 1 C23 ? bmse000720 4 26 1 ? ? 11.316 ? ? ? 1 1 1 1 C24 ? bmse000720 4 26 1 ? ? 11.316 ? ? ? 1 1 1 1 C28 ? bmse000720 4 26 1 ? ? 11.316 ? ? ? 1 1 1 1 C29 ? bmse000720 4 27 1 ? ? 11.273 ? ? ? 1 1 1 1 C23 ? bmse000720 4 27 1 ? ? 11.273 ? ? ? 1 1 1 1 C24 ? bmse000720 4 27 1 ? ? 11.273 ? ? ? 1 1 1 1 C28 ? bmse000720 4 27 1 ? ? 11.273 ? ? ? 1 1 1 1 C29 ? bmse000720 4 28 1 ? ? 11.247 ? ? ? 1 1 1 1 C23 ? bmse000720 4 28 1 ? ? 11.247 ? ? ? 1 1 1 1 C24 ? bmse000720 4 28 1 ? ? 11.247 ? ? ? 1 1 1 1 C28 ? bmse000720 4 28 1 ? ? 11.247 ? ? ? 1 1 1 1 C29 ? bmse000720 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000720 _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 '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 ? ? bmse000720 5 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000720 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 ? ? bmse000720 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000720 5 2 ? ? bmse000720 5 3 ? ? bmse000720 5 4 ? ? bmse000720 5 5 ? ? bmse000720 5 6 ? ? bmse000720 5 7 ? ? bmse000720 5 8 ? ? bmse000720 5 9 ? ? bmse000720 5 10 ? ? bmse000720 5 11 ? ? bmse000720 5 12 ? ? bmse000720 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.086 ? ? bmse000720 5 1 2 68.2286 ? ? bmse000720 5 2 1 3.996 ? ? bmse000720 5 2 2 67.3669 ? ? bmse000720 5 3 1 4.174 ? ? bmse000720 5 3 2 62.2472 ? ? bmse000720 5 4 1 1.600 ? ? bmse000720 5 4 2 39.4197 ? ? bmse000720 5 5 1 3.177 ? ? bmse000720 5 5 2 34.1558 ? ? bmse000720 5 6 1 3.115 ? ? bmse000720 5 6 2 34.1558 ? ? bmse000720 5 7 1 1.333 ? ? bmse000720 5 7 2 30.8955 ? ? bmse000720 5 8 1 1.321 ? ? bmse000720 5 8 2 29.5981 ? ? bmse000720 5 9 1 1.392 ? ? bmse000720 5 9 2 24.1244 ? ? bmse000720 5 10 1 1.326 ? ? bmse000720 5 10 2 23.5974 ? ? bmse000720 5 11 1 0.913 ? ? bmse000720 5 11 2 14.3278 ? ? bmse000720 5 12 1 0.903 ? ? bmse000720 5 12 2 11.1047 ? ? bmse000720 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_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 ? ? 4.086 ? ? ? 1 1 1 H45 ? bmse000720 5 1 1 ? ? 4.086 ? ? ? 1 1 1 H46 ? bmse000720 5 1 1 ? ? 4.086 ? ? ? 1 1 1 H39 ? bmse000720 5 1 1 ? ? 4.086 ? ? ? 1 1 1 H40 ? bmse000720 5 1 2 ? ? 68.2286 ? ? ? 1 1 1 C15 ? bmse000720 5 1 2 ? ? 68.2286 ? ? ? 1 1 1 C18 ? bmse000720 5 2 1 ? ? 3.996 ? ? ? 1 1 1 H45 ? bmse000720 5 2 1 ? ? 3.996 ? ? ? 1 1 1 H46 ? bmse000720 5 2 1 ? ? 3.996 ? ? ? 1 1 1 H39 ? bmse000720 5 2 1 ? ? 3.996 ? ? ? 1 1 1 H40 ? bmse000720 5 2 2 ? ? 67.3669 ? ? ? 1 1 1 C15 ? bmse000720 5 2 2 ? ? 67.3669 ? ? ? 1 1 1 C18 ? bmse000720 5 3 1 ? ? 4.174 ? ? ? 1 1 1 H51 ? bmse000720 5 3 2 ? ? 62.2472 ? ? ? 1 1 1 C21 ? bmse000720 5 4 1 ? ? 1.600 ? ? ? 1 1 1 H29 ? bmse000720 5 4 1 ? ? 1.600 ? ? ? 1 1 1 H30 ? bmse000720 5 4 2 ? ? 39.4197 ? ? ? 1 1 1 C9 ? bmse000720 5 4 2 ? ? 39.4197 ? ? ? 1 1 1 C10 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H31 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H32 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H33 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H34 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H35 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H36 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H37 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H38 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H41 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H42 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H43 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H44 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H47 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H48 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H49 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H50 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H58 ? bmse000720 5 5 1 ? ? 3.177 ? ? ? 1 1 1 H59 ? bmse000720 5 5 2 ? ? 34.1558 ? ? ? 1 1 1 C11 ? bmse000720 5 5 2 ? ? 34.1558 ? ? ? 1 1 1 C12 ? bmse000720 5 5 2 ? ? 34.1558 ? ? ? 1 1 1 C13 ? bmse000720 5 5 2 ? ? 34.1558 ? ? ? 1 1 1 C14 ? bmse000720 5 5 2 ? ? 34.1558 ? ? ? 1 1 1 C16 ? bmse000720 5 5 2 ? ? 34.1558 ? ? ? 1 1 1 C17 ? bmse000720 5 5 2 ? ? 34.1558 ? ? ? 1 1 1 C19 ? bmse000720 5 5 2 ? ? 34.1558 ? ? ? 1 1 1 C20 ? bmse000720 5 5 2 ? ? 34.1558 ? ? ? 1 1 1 C24 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H31 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H32 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H33 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H34 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H35 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H36 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H37 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H38 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H41 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H42 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H43 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H44 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H47 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H48 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H49 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H50 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H58 ? bmse000720 5 6 1 ? ? 3.115 ? ? ? 1 1 1 H59 ? bmse000720 5 6 2 ? ? 34.1558 ? ? ? 1 1 1 C11 ? bmse000720 5 6 2 ? ? 34.1558 ? ? ? 1 1 1 C12 ? bmse000720 5 6 2 ? ? 34.1558 ? ? ? 1 1 1 C13 ? bmse000720 5 6 2 ? ? 34.1558 ? ? ? 1 1 1 C14 ? bmse000720 5 6 2 ? ? 34.1558 ? ? ? 1 1 1 C16 ? bmse000720 5 6 2 ? ? 34.1558 ? ? ? 1 1 1 C17 ? bmse000720 5 6 2 ? ? 34.1558 ? ? ? 1 1 1 C19 ? bmse000720 5 6 2 ? ? 34.1558 ? ? ? 1 1 1 C20 ? bmse000720 5 6 2 ? ? 34.1558 ? ? ? 1 1 1 C24 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H31 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H32 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H33 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H34 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H35 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H36 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H37 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H38 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H41 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H42 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H43 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H44 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H47 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H48 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H49 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H50 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H58 ? bmse000720 5 7 1 ? ? 1.333 ? ? ? 1 1 1 H59 ? bmse000720 5 7 2 ? ? 30.8955 ? ? ? 1 1 1 C11 ? bmse000720 5 7 2 ? ? 30.8955 ? ? ? 1 1 1 C12 ? bmse000720 5 7 2 ? ? 30.8955 ? ? ? 1 1 1 C13 ? bmse000720 5 7 2 ? ? 30.8955 ? ? ? 1 1 1 C14 ? bmse000720 5 7 2 ? ? 30.8955 ? ? ? 1 1 1 C16 ? bmse000720 5 7 2 ? ? 30.8955 ? ? ? 1 1 1 C17 ? bmse000720 5 7 2 ? ? 30.8955 ? ? ? 1 1 1 C19 ? bmse000720 5 7 2 ? ? 30.8955 ? ? ? 1 1 1 C20 ? bmse000720 5 7 2 ? ? 30.8955 ? ? ? 1 1 1 C24 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H31 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H32 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H33 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H34 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H35 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H36 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H37 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H38 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H41 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H42 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H43 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H44 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H47 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H48 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H49 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H50 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H58 ? bmse000720 5 8 1 ? ? 1.321 ? ? ? 1 1 1 H59 ? bmse000720 5 8 2 ? ? 29.5981 ? ? ? 1 1 1 C11 ? bmse000720 5 8 2 ? ? 29.5981 ? ? ? 1 1 1 C12 ? bmse000720 5 8 2 ? ? 29.5981 ? ? ? 1 1 1 C13 ? bmse000720 5 8 2 ? ? 29.5981 ? ? ? 1 1 1 C14 ? bmse000720 5 8 2 ? ? 29.5981 ? ? ? 1 1 1 C16 ? bmse000720 5 8 2 ? ? 29.5981 ? ? ? 1 1 1 C17 ? bmse000720 5 8 2 ? ? 29.5981 ? ? ? 1 1 1 C19 ? bmse000720 5 8 2 ? ? 29.5981 ? ? ? 1 1 1 C20 ? bmse000720 5 8 2 ? ? 29.5981 ? ? ? 1 1 1 C24 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H31 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H32 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H33 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H34 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H35 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H36 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H37 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H38 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H41 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H42 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H43 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H44 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H47 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H48 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H49 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H50 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H58 ? bmse000720 5 9 1 ? ? 1.392 ? ? ? 1 1 1 H59 ? bmse000720 5 9 2 ? ? 24.1244 ? ? ? 1 1 1 C11 ? bmse000720 5 9 2 ? ? 24.1244 ? ? ? 1 1 1 C12 ? bmse000720 5 9 2 ? ? 24.1244 ? ? ? 1 1 1 C13 ? bmse000720 5 9 2 ? ? 24.1244 ? ? ? 1 1 1 C14 ? bmse000720 5 9 2 ? ? 24.1244 ? ? ? 1 1 1 C16 ? bmse000720 5 9 2 ? ? 24.1244 ? ? ? 1 1 1 C17 ? bmse000720 5 9 2 ? ? 24.1244 ? ? ? 1 1 1 C19 ? bmse000720 5 9 2 ? ? 24.1244 ? ? ? 1 1 1 C20 ? bmse000720 5 9 2 ? ? 24.1244 ? ? ? 1 1 1 C24 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H31 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H32 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H33 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H34 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H35 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H36 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H37 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H38 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H41 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H42 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H43 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H44 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H47 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H48 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H49 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H50 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H58 ? bmse000720 5 10 1 ? ? 1.326 ? ? ? 1 1 1 H59 ? bmse000720 5 10 2 ? ? 23.5974 ? ? ? 1 1 1 C11 ? bmse000720 5 10 2 ? ? 23.5974 ? ? ? 1 1 1 C12 ? bmse000720 5 10 2 ? ? 23.5974 ? ? ? 1 1 1 C13 ? bmse000720 5 10 2 ? ? 23.5974 ? ? ? 1 1 1 C14 ? bmse000720 5 10 2 ? ? 23.5974 ? ? ? 1 1 1 C16 ? bmse000720 5 10 2 ? ? 23.5974 ? ? ? 1 1 1 C17 ? bmse000720 5 10 2 ? ? 23.5974 ? ? ? 1 1 1 C19 ? bmse000720 5 10 2 ? ? 23.5974 ? ? ? 1 1 1 C20 ? bmse000720 5 10 2 ? ? 23.5974 ? ? ? 1 1 1 C24 ? bmse000720 5 11 1 ? ? 0.913 ? ? ? 1 1 1 H52 ? bmse000720 5 11 1 ? ? 0.913 ? ? ? 1 1 1 H53 ? bmse000720 5 11 1 ? ? 0.913 ? ? ? 1 1 1 H54 ? bmse000720 5 11 1 ? ? 0.913 ? ? ? 1 1 1 H55 ? bmse000720 5 11 1 ? ? 0.913 ? ? ? 1 1 1 H56 ? bmse000720 5 11 1 ? ? 0.913 ? ? ? 1 1 1 H57 ? bmse000720 5 11 1 ? ? 0.913 ? ? ? 1 1 1 H60 ? bmse000720 5 11 1 ? ? 0.913 ? ? ? 1 1 1 H61 ? bmse000720 5 11 1 ? ? 0.913 ? ? ? 1 1 1 H62 ? bmse000720 5 11 1 ? ? 0.913 ? ? ? 1 1 1 H63 ? bmse000720 5 11 1 ? ? 0.913 ? ? ? 1 1 1 H64 ? bmse000720 5 11 1 ? ? 0.913 ? ? ? 1 1 1 H65 ? bmse000720 5 11 2 ? ? 14.3278 ? ? ? 1 1 1 C22 ? bmse000720 5 11 2 ? ? 14.3278 ? ? ? 1 1 1 C23 ? bmse000720 5 11 2 ? ? 14.3278 ? ? ? 1 1 1 C27 ? bmse000720 5 11 2 ? ? 14.3278 ? ? ? 1 1 1 C28 ? bmse000720 5 12 1 ? ? 0.903 ? ? ? 1 1 1 H52 ? bmse000720 5 12 1 ? ? 0.903 ? ? ? 1 1 1 H53 ? bmse000720 5 12 1 ? ? 0.903 ? ? ? 1 1 1 H54 ? bmse000720 5 12 1 ? ? 0.903 ? ? ? 1 1 1 H55 ? bmse000720 5 12 1 ? ? 0.903 ? ? ? 1 1 1 H56 ? bmse000720 5 12 1 ? ? 0.903 ? ? ? 1 1 1 H57 ? bmse000720 5 12 1 ? ? 0.903 ? ? ? 1 1 1 H60 ? bmse000720 5 12 1 ? ? 0.903 ? ? ? 1 1 1 H61 ? bmse000720 5 12 1 ? ? 0.903 ? ? ? 1 1 1 H62 ? bmse000720 5 12 1 ? ? 0.903 ? ? ? 1 1 1 H63 ? bmse000720 5 12 1 ? ? 0.903 ? ? ? 1 1 1 H64 ? bmse000720 5 12 1 ? ? 0.903 ? ? ? 1 1 1 H65 ? bmse000720 5 12 2 ? ? 11.1047 ? ? ? 1 1 1 C22 ? bmse000720 5 12 2 ? ? 11.1047 ? ? ? 1 1 1 C23 ? bmse000720 5 12 2 ? ? 11.1047 ? ? ? 1 1 1 C27 ? bmse000720 5 12 2 ? ? 11.1047 ? ? ? 1 1 1 C28 ? bmse000720 5 stop_ save_