data_bmse000652 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000652 _Entry.Title lactulose _Entry.Version_type update _Entry.Submission_date 2009-11-03 _Entry.Accession_date 2009-11-03 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-11-03 _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 lactulose 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 ? ? bmse000652 2 Mark Anderson E. ? bmse000652 3 John Markley L. ? bmse000652 4 Ravi Rapolu ? ? bmse000652 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 bmse000652 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000652 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000652 "1H chemical shifts" 16 bmse000652 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-11-03 2009-11-03 original BMRB "Original spectra from MMC" bmse000652 2 2010-04-20 2010-04-20 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000652 3 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000652 4 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000652 5 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000652 6 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000652 7 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000652 8 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000652 9 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000652 10 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677791 to database loop" bmse000652 11 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000652 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000652 _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. ? bmse000652 1 2 T. Barrett T. ? ? bmse000652 1 3 D. Benson D. A. ? bmse000652 1 4 S. Bryant S. H. ? bmse000652 1 5 K. Canese K. ? ? bmse000652 1 6 V. Chetvenin V. ? ? bmse000652 1 7 D. Church D. M. ? bmse000652 1 8 M. DiCuccio M. ? ? bmse000652 1 9 R. Edgar R. ? ? bmse000652 1 10 S. Federhen S. ? ? bmse000652 1 11 L. Geer L. Y. ? bmse000652 1 12 W. Helmberg W. ? ? bmse000652 1 13 Y. Kapustin Y. ? ? bmse000652 1 14 D. Kenton D. L. ? bmse000652 1 15 O. Khovayko O. ? ? bmse000652 1 16 D. Lipman D. J. ? bmse000652 1 17 T. Madden T. L. ? bmse000652 1 18 D. Maglott D. R. ? bmse000652 1 19 J. Ostell J. ? ? bmse000652 1 20 K. Pruitt K. D. ? bmse000652 1 21 G. Schuler G. D. ? bmse000652 1 22 L. Schriml L. M. ? bmse000652 1 23 E. Sequeira E. ? ? bmse000652 1 24 S. Sherry S. T. ? bmse000652 1 25 K. Sirotkin K. ? ? bmse000652 1 26 A. Souvorov A. ? ? bmse000652 1 27 G. Starchenko G. ? ? bmse000652 1 28 T. Suzek T. O. ? bmse000652 1 29 R. Tatusov R. ? ? bmse000652 1 30 T. Tatusova T. A. ? bmse000652 1 31 L. Bagner L. ? ? bmse000652 1 32 E. Yaschenko E. ? ? bmse000652 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000652 _Assembly.ID 1 _Assembly.Name lactulose _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 lactulose 1 $lactulose yes native no no ? ? ? bmse000652 1 stop_ save_ save_lactulose _Entity.Sf_category entity _Entity.Sf_framecode lactulose _Entity.Entry_ID bmse000652 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name lactulose _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 bmse000652 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 bmse000652 _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 $lactulose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000652 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 bmse000652 _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 $lactulose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000652 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000652 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name lactulose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000652 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12+/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 'C12 H22 O11' _Chem_comp.Formula_weight 342.29648 _Chem_comp.Formula_mono_iso_wt_nat 342.1162115493 _Chem_comp.Formula_mono_iso_wt_13C 354.1564696029 _Chem_comp.Formula_mono_iso_wt_15N 342.1162115493 _Chem_comp.Formula_mono_iso_wt_13C_15N 354.1564696029 _Chem_comp.Image_file_name standards/lactulose/lit/16217605.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/lactulose/lit/16217605.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 4-O-beta-D-Galactopyranosyl-D-fructofuranose synonym bmse000652 1 4-O-beta-D-Galactopyranosyl-D-fructose synonym bmse000652 1 Lactulose synonym bmse000652 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 ; (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol ; PUBCHEM_IUPAC_NAME bmse000652 1 ; (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-dimethylol-tetrahydrofuran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000652 1 ; (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000652 1 ; (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)-3-tetrahydrofuranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_CAS_NAME bmse000652 1 ; (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000652 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O bmse000652 1 isomeric C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@]([C@H]2O)(CO)O)CO)O)O)O)O bmse000652 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 O1 O ? ? ? ? 6.8671 -0.6744 bmse000652 1 O2 O ? ? ? ? 6.3671 1.8644 bmse000652 1 O3 O ? ? ? ? 5.1350 -0.6744 bmse000652 1 O4 O ? ? ? ? 8.6271 0.6043 bmse000652 1 O5 O ? ? ? ? 8.3181 2.1734 bmse000652 1 O6 O ? ? ? ? 6.8671 -2.6744 bmse000652 1 O7 O ? ? ? ? 5.1350 -3.6744 bmse000652 1 O8 O ? ? ? ? 3.4030 -2.6744 bmse000652 1 O9 O ? ? ? ? 4.3638 1.2735 bmse000652 1 O10 O ? ? ? ? 6.5010 3.3644 bmse000652 1 O11 O ? ? ? ? 2.5369 -1.1744 bmse000652 1 C12 C ? ? ? ? 6.8671 0.3256 bmse000652 1 C13 C ? ? ? ? 7.6761 0.9134 bmse000652 1 C14 C ? ? ? ? 6.0580 0.9134 bmse000652 1 C15 C ? ? ? ? 7.3671 1.8644 bmse000652 1 C16 C ? ? ? ? 6.0010 -1.1744 bmse000652 1 C17 C ? ? ? ? 6.0010 -2.1744 bmse000652 1 C18 C ? ? ? ? 5.1350 -2.6744 bmse000652 1 C19 C ? ? ? ? 4.2690 -2.1744 bmse000652 1 C20 C ? ? ? ? 4.2690 -1.1744 bmse000652 1 C21 C ? ? ? ? 5.1070 0.6043 bmse000652 1 C22 C ? ? ? ? 7.3671 2.8644 bmse000652 1 C23 C ? ? ? ? 3.4030 -0.6744 bmse000652 1 H24 H ? ? ? ? 6.3146 0.0441 bmse000652 1 H25 H ? ? ? ? 8.1145 1.3518 bmse000652 1 H26 H ? ? ? ? 5.6196 1.3518 bmse000652 1 H27 H ? ? ? ? 6.5380 -1.4844 bmse000652 1 H28 H ? ? ? ? 6.5380 -1.8644 bmse000652 1 H29 H ? ? ? ? 5.6719 -2.9844 bmse000652 1 H30 H ? ? ? ? 4.2690 -2.7944 bmse000652 1 H31 H ? ? ? ? 4.2690 -0.5544 bmse000652 1 H32 H ? ? ? ? 5.3981 0.0569 bmse000652 1 H33 H ? ? ? ? 4.6184 0.2226 bmse000652 1 H34 H ? ? ? ? 7.9776 2.7568 bmse000652 1 H35 H ? ? ? ? 7.5791 3.4470 bmse000652 1 H36 H ? ? ? ? 3.0044 -0.1995 bmse000652 1 H37 H ? ? ? ? 3.8015 -0.1995 bmse000652 1 H38 H ? ? ? ? 8.7560 -0.0021 bmse000652 1 H39 H ? ? ? ? 8.4470 2.7799 bmse000652 1 H40 H ? ? ? ? 6.8671 -3.2944 bmse000652 1 H41 H ? ? ? ? 4.5981 -3.9844 bmse000652 1 H42 H ? ? ? ? 3.4030 -3.2944 bmse000652 1 H43 H ? ? ? ? 3.7742 1.0819 bmse000652 1 H44 H ? ? ? ? 6.5010 3.9844 bmse000652 1 H45 H ? ? ? ? 2.0000 -0.8644 bmse000652 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000652 1 O2 O2 ? bmse000652 1 O3 O3 ? bmse000652 1 O4 O4 ? bmse000652 1 O5 O5 ? bmse000652 1 O6 O6 ? bmse000652 1 O7 O7 ? bmse000652 1 O8 O8 ? bmse000652 1 O9 O9 ? bmse000652 1 O10 O10 ? bmse000652 1 O11 O11 ? bmse000652 1 C12 C12 ? bmse000652 1 C13 C13 ? bmse000652 1 C14 C14 ? bmse000652 1 C15 C15 ? bmse000652 1 C16 C16 ? bmse000652 1 C17 C17 ? bmse000652 1 C18 C18 ? bmse000652 1 C19 C19 ? bmse000652 1 C20 C20 ? bmse000652 1 C21 C21 ? bmse000652 1 C22 C22 ? bmse000652 1 C23 C23 ? bmse000652 1 H24 H24 ? bmse000652 1 H25 H25 ? bmse000652 1 H26 H26 ? bmse000652 1 H27 H27 ? bmse000652 1 H28 H28 ? bmse000652 1 H29 H29 ? bmse000652 1 H30 H30 ? bmse000652 1 H31 H31 ? bmse000652 1 H32 H32 ? bmse000652 1 H33 H33 ? bmse000652 1 H34 H34 ? bmse000652 1 H35 H35 ? bmse000652 1 H36 H36 ? bmse000652 1 H37 H37 ? bmse000652 1 H38 H38 ? bmse000652 1 H39 H39 ? bmse000652 1 H40 H40 ? bmse000652 1 H41 H41 ? bmse000652 1 H42 H42 ? bmse000652 1 H43 H43 ? bmse000652 1 H44 H44 ? bmse000652 1 H45 H45 ? bmse000652 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 C12 O1 ? bmse000652 1 2 covalent SING C16 O1 ? bmse000652 1 3 covalent SING O2 C14 ? bmse000652 1 4 covalent SING O2 C15 ? bmse000652 1 5 covalent SING O3 C16 ? bmse000652 1 6 covalent SING O3 C20 ? bmse000652 1 7 covalent SING C13 O4 ? bmse000652 1 8 covalent SING O4 H38 ? bmse000652 1 9 covalent SING C15 O5 ? bmse000652 1 10 covalent SING O5 H39 ? bmse000652 1 11 covalent SING C17 O6 ? bmse000652 1 12 covalent SING O6 H40 ? bmse000652 1 13 covalent SING C18 O7 ? bmse000652 1 14 covalent SING O7 H41 ? bmse000652 1 15 covalent SING C19 O8 ? bmse000652 1 16 covalent SING O8 H42 ? bmse000652 1 17 covalent SING O9 C21 ? bmse000652 1 18 covalent SING O9 H43 ? bmse000652 1 19 covalent SING O10 C22 ? bmse000652 1 20 covalent SING O10 H44 ? bmse000652 1 21 covalent SING O11 C23 ? bmse000652 1 22 covalent SING O11 H45 ? bmse000652 1 23 covalent SING C12 C13 ? bmse000652 1 24 covalent SING C12 C14 ? bmse000652 1 25 covalent SING C12 H24 ? bmse000652 1 26 covalent SING C13 C15 ? bmse000652 1 27 covalent SING C13 H25 ? bmse000652 1 28 covalent SING C14 C21 ? bmse000652 1 29 covalent SING C14 H26 ? bmse000652 1 30 covalent SING C15 C22 ? bmse000652 1 31 covalent SING C16 C17 ? bmse000652 1 32 covalent SING C16 H27 ? bmse000652 1 33 covalent SING C17 C18 ? bmse000652 1 34 covalent SING C17 H28 ? bmse000652 1 35 covalent SING C18 C19 ? bmse000652 1 36 covalent SING C18 H29 ? bmse000652 1 37 covalent SING C19 C20 ? bmse000652 1 38 covalent SING C19 H30 ? bmse000652 1 39 covalent SING C20 C23 ? bmse000652 1 40 covalent SING C20 H31 ? bmse000652 1 41 covalent SING C21 H32 ? bmse000652 1 42 covalent SING C21 H33 ? bmse000652 1 43 covalent SING C22 H34 ? bmse000652 1 44 covalent SING C22 H35 ? bmse000652 1 45 covalent SING C23 H36 ? bmse000652 1 46 covalent SING C23 H37 ? bmse000652 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 111677791 sid ? lactulose ? "matching entry" ? bmse000652 1 no PubChem 16217605 cid ? lactulose ? "matching entry" ? bmse000652 1 no PubChem 57380967 sid ? lactulose ? "matching entry" ? bmse000652 1 no PubChem 24896485 sid ? lactulose ? "matching entry" ? bmse000652 1 no PubChem 40720988 sid ? lactulose ? "matching entry" ? bmse000652 1 no Sigma-Aldrich L7877_SIGMA ? ? lactulose ? "matching entry" ? bmse000652 1 no ChemSpider 17345122 ? ? lactulose ? "matching entry" ? bmse000652 1 no NovoSeek 16217605 ? ? lactulose ? "matching entry" ? bmse000652 1 yes MMCD cq_04148 ? ? lactulose ? "matching entry" ? bmse000652 1 yes MDL MFCD00151469 ? ? lactulose ? "matching entry" ? bmse000652 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 bmse000652 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000652 _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 lactulose "natural abundance" 1 $lactulose ? Solute 100 ? ? mM ? sigma lactulose n/a bmse000652 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000652 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000652 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000652 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000652 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 bmse000652 _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 bmse000652 1 temperature 298 ? K bmse000652 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000652 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000652 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000652 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000652 _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" ? ? bmse000652 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000652 2 Processing bmse000652 2 "Data analysis" bmse000652 2 "Peak picking" bmse000652 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000652 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000652 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000652 3 "Peak picking" bmse000652 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000652 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000652 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000652 4 "Peak picking" bmse000652 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000652 _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 bmse000652 _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 ? ? bmse000652 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000652 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000652 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000652 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000652 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000652 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000652 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000652 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/lactulose/nmr/bmse000652/1H/ "Time-domain (raw spectral data)" ? bmse000652 1 1 standards/lactulose/nmr/bmse000652/spectra_png/1H.png "Spectral image" ? bmse000652 1 2 standards/lactulose/nmr/bmse000652/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000652 1 2 standards/lactulose/nmr/bmse000652/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000652 1 3 standards/lactulose/nmr/bmse000652/13C/ "Time-domain (raw spectral data)" ? bmse000652 1 3 standards/lactulose/nmr/bmse000652/spectra_png/13C.png "Spectral image" ? bmse000652 1 4 standards/lactulose/nmr/bmse000652/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000652 1 4 standards/lactulose/nmr/bmse000652/spectra_png/DEPT_90.png "Spectral image" ? bmse000652 1 5 standards/lactulose/nmr/bmse000652/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000652 1 5 standards/lactulose/nmr/bmse000652/spectra_png/DEPT_135.png "Spectral image" ? bmse000652 1 6 standards/lactulose/nmr/bmse000652/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000652 1 6 standards/lactulose/nmr/bmse000652/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000652 1 7 standards/lactulose/nmr/bmse000652/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000652 1 7 standards/lactulose/nmr/bmse000652/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000652 1 8 standards/lactulose/nmr/bmse000652/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000652 1 8 standards/lactulose/nmr/bmse000652/spectra_png/HH_COSY.png "Spectral image" ? bmse000652 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 bmse000652 _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 ? ? ? bmse000652 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000652 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 bmse000652 _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.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _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 bmse000652 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000652 1 3 "1D 13C" 1 $sample_1 bmse000652 1 4 "1D DEPT90" 1 $sample_1 bmse000652 1 5 "1D DEPT135" 1 $sample_1 bmse000652 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000652 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000652 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000652 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_2 ? ? bmse000652 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 C12 C 13 86.868 ? ? 1 ? ? ? C12 "mixture of ? and ? isomers and different conformations " bmse000652 1 2 1 1 1 C13 C 13 69.504 ? ? ? ? ? ? C13 "mixture of ? and ? isomers and different conformations " bmse000652 1 3 1 1 1 C14 C 13 82.7636 ? ? ? ? ? ? C14 "mixture of ? and ? isomers and different conformations " bmse000652 1 4 1 1 1 C15 C 13 100.83 ? ? 1 ? ? ? C15 "mixture of ? and ? isomers and different conformations " bmse000652 1 5 1 1 1 C16 C 13 105.579 ? ? 1 ? ? ? C16 "mixture of ? and ? isomers and different conformations " bmse000652 1 6 1 1 1 C17 C 13 73.493 ? ? 1 ? ? ? C17 "mixture of ? and ? isomers and different conformations " bmse000652 1 7 1 1 1 C18 C 13 75.331 ? ? 1 ? ? ? C18 "mixture of ? and ? isomers and different conformations " bmse000652 1 8 1 1 1 C19 C 13 71.420 ? ? 1 ? ? ? C19 "mixture of ? and ? isomers and different conformations " bmse000652 1 9 1 1 1 C20 C 13 77.9993 ? ? 1 ? ? ? C20 "mixture of ? and ? isomers and different conformations " bmse000652 1 10 1 1 1 C21 C 13 66.599 ? ? 4 ? ? ? C21 "mixture of ? and ? isomers and different conformations " bmse000652 1 11 1 1 1 C22 C 13 65.713 ? ? 4 ? ? ? C22 "mixture of ? and ? isomers and different conformations " bmse000652 1 12 1 1 1 C23 C 13 65.385 ? ? 4 ? ? ? C23 "mixture of ? and ? isomers and different conformations " bmse000652 1 13 1 1 1 H24 H 1 4.132 ? ? 4 ? ? ? H24 ? bmse000652 1 14 1 1 1 H25 H 1 4.274 ? ? 4 ? ? ? H25 ? bmse000652 1 15 1 1 1 H26 H 1 3.919 ? ? 4 ? ? ? H26 ? bmse000652 1 16 1 1 1 H27 H 1 4.559 ? ? 1 ? ? ? H27 ? bmse000652 1 17 1 1 1 H28 H 1 3.919 ? ? 4 ? ? ? H28 ? bmse000652 1 18 1 1 1 H29 H 1 3.732 ? ? 4 ? ? ? H29 ? bmse000652 1 19 1 1 1 H30 H 1 3.575 ? ? 4 ? ? ? H30 ? bmse000652 1 20 1 1 1 H31 H 1 3.919 ? ? 4 ? ? ? H31 ? bmse000652 1 21 1 1 1 H32 H 1 4.012 ? ? 4 ? ? ? H32 ? bmse000652 1 22 1 1 1 H33 H 1 3.919 ? ? 4 ? ? ? H33 ? bmse000652 1 23 1 1 1 H34 H 1 3.732 ? ? 4 ? ? ? H34 ? bmse000652 1 24 1 1 1 H35 H 1 3.575 ? ? 4 ? ? ? H35 ? bmse000652 1 25 1 1 1 H36 H 1 4.012 ? ? 4 ? ? ? H36 ? bmse000652 1 26 1 1 1 H37 H 1 3.919 ? ? 4 ? ? ? H37 ? bmse000652 1 27 1 1 1 H38 H 1 4.012 ? ? 4 ? ? ? H38 ? bmse000652 1 28 1 1 1 H39 H 1 4.012 ? ? 4 ? ? ? H39 ? bmse000652 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 bmse000652 1 2 5 bmse000652 1 3 6 bmse000652 1 4 7 bmse000652 1 5 8 bmse000652 1 6 9 bmse000652 1 7 10 bmse000652 1 7 11 bmse000652 1 7 12 bmse000652 1 8 13 bmse000652 1 9 14 bmse000652 1 10 15 bmse000652 1 11 16 bmse000652 1 12 17 bmse000652 1 12 18 bmse000652 1 12 19 bmse000652 1 13 20 bmse000652 1 14 21 bmse000652 1 14 22 bmse000652 1 14 23 bmse000652 1 14 24 bmse000652 1 14 25 bmse000652 1 14 26 bmse000652 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 bmse000652 _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 ? ? bmse000652 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 2 $software_2 ? ? bmse000652 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000652 1 2 ? ? bmse000652 1 3 ? ? bmse000652 1 4 ? ? bmse000652 1 5 ? ? bmse000652 1 6 ? ? bmse000652 1 7 ? ? bmse000652 1 8 ? ? bmse000652 1 9 ? ? bmse000652 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 ? integration bmse000652 1 2 0.42 ? integration bmse000652 1 3 0.89 ? integration bmse000652 1 4 1.23 ? integration bmse000652 1 5 1.17 ? integration bmse000652 1 6 1.58 ? integration bmse000652 1 7 2.84 ? integration bmse000652 1 8 10.69 ? integration bmse000652 1 9 3.61 ? integration bmse000652 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.559 ? d bmse000652 1 2 1 4.464 ? d bmse000652 1 3 1 4.274 ? m bmse000652 1 4 1 4.2 ? s bmse000652 1 5 1 4.132 ? dd bmse000652 1 6 1 4.012 ? d bmse000652 1 7 1 3.919 ? m bmse000652 1 8 1 3.732 ? m bmse000652 1 9 1 3.575 ? m bmse000652 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_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 ? ? 4.559 ? ? ? 1 1 1 H27 ? bmse000652 1 2 1 ? ? 4.464 ? ? ? 1 1 1 H27 ? bmse000652 1 3 1 ? ? 4.274 ? ? ? 1 1 1 H24 ? bmse000652 1 3 1 ? ? 4.274 ? ? ? 1 1 1 H25 ? bmse000652 1 3 1 ? ? 4.274 ? ? ? 1 1 1 H31 ? bmse000652 1 4 1 ? ? 4.2 ? ? ? 1 1 1 H24 ? bmse000652 1 4 1 ? ? 4.2 ? ? ? 1 1 1 H25 ? bmse000652 1 4 1 ? ? 4.2 ? ? ? 1 1 1 H31 ? bmse000652 1 5 1 ? ? 4.132 ? ? ? 1 1 1 H24 ? bmse000652 1 5 1 ? ? 4.132 ? ? ? 1 1 1 H26 ? bmse000652 1 6 1 ? ? 4.012 ? ? ? 1 1 1 H32 ? bmse000652 1 6 1 ? ? 4.012 ? ? ? 1 1 1 H33 ? bmse000652 1 6 1 ? ? 4.012 ? ? ? 1 1 1 H34 ? bmse000652 1 6 1 ? ? 4.012 ? ? ? 1 1 1 H35 ? bmse000652 1 6 1 ? ? 4.012 ? ? ? 1 1 1 H36 ? bmse000652 1 6 1 ? ? 4.012 ? ? ? 1 1 1 H37 ? bmse000652 1 6 1 ? ? 4.012 ? ? ? 1 1 1 H38 ? bmse000652 1 6 1 ? ? 4.012 ? ? ? 1 1 1 H39 ? bmse000652 1 6 1 ? ? 4.012 ? ? ? 1 1 1 H26 ? bmse000652 1 7 1 ? ? 3.919 ? ? ? 1 1 1 H32 ? bmse000652 1 7 1 ? ? 3.919 ? ? ? 1 1 1 H33 ? bmse000652 1 7 1 ? ? 3.919 ? ? ? 1 1 1 H34 ? bmse000652 1 7 1 ? ? 3.919 ? ? ? 1 1 1 H35 ? bmse000652 1 7 1 ? ? 3.919 ? ? ? 1 1 1 H36 ? bmse000652 1 7 1 ? ? 3.919 ? ? ? 1 1 1 H37 ? bmse000652 1 7 1 ? ? 3.919 ? ? ? 1 1 1 H30 ? bmse000652 1 8 1 ? ? 3.732 ? ? ? 1 1 1 H32 ? bmse000652 1 8 1 ? ? 3.732 ? ? ? 1 1 1 H33 ? bmse000652 1 8 1 ? ? 3.732 ? ? ? 1 1 1 H34 ? bmse000652 1 8 1 ? ? 3.732 ? ? ? 1 1 1 H35 ? bmse000652 1 8 1 ? ? 3.732 ? ? ? 1 1 1 H36 ? bmse000652 1 8 1 ? ? 3.732 ? ? ? 1 1 1 H37 ? bmse000652 1 8 1 ? ? 3.732 ? ? ? 1 1 1 H31 ? bmse000652 1 8 1 ? ? 3.732 ? ? ? 1 1 1 H29 ? bmse000652 1 9 1 ? ? 3.575 ? ? ? 1 1 1 H32 ? bmse000652 1 9 1 ? ? 3.575 ? ? ? 1 1 1 H33 ? bmse000652 1 9 1 ? ? 3.575 ? ? ? 1 1 1 H34 ? bmse000652 1 9 1 ? ? 3.575 ? ? ? 1 1 1 H35 ? bmse000652 1 9 1 ? ? 3.575 ? ? ? 1 1 1 H36 ? bmse000652 1 9 1 ? ? 3.575 ? ? ? 1 1 1 H37 ? bmse000652 1 9 1 ? ? 3.575 ? ? ? 1 1 1 H28 ? bmse000652 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 ? ? bmse000652 1 2 ? ? bmse000652 1 3 ? ? bmse000652 1 4 ? ? bmse000652 1 5 ? ? bmse000652 1 6 ? ? bmse000652 1 7 ? ? bmse000652 1 8 ? ? bmse000652 1 9 ? ? bmse000652 1 10 ? ? bmse000652 1 11 ? ? bmse000652 1 12 ? ? bmse000652 1 13 ? ? bmse000652 1 14 ? ? bmse000652 1 15 ? ? bmse000652 1 16 ? ? bmse000652 1 17 ? ? bmse000652 1 18 ? ? bmse000652 1 19 ? ? bmse000652 1 20 ? ? bmse000652 1 21 ? ? bmse000652 1 22 ? ? bmse000652 1 23 ? ? bmse000652 1 24 ? ? bmse000652 1 25 ? ? bmse000652 1 26 ? ? bmse000652 1 27 ? ? bmse000652 1 28 ? ? bmse000652 1 29 ? ? bmse000652 1 30 ? ? bmse000652 1 31 ? ? bmse000652 1 32 ? ? bmse000652 1 33 ? ? bmse000652 1 34 ? ? bmse000652 1 35 ? ? bmse000652 1 36 ? ? bmse000652 1 37 ? ? bmse000652 1 38 ? ? bmse000652 1 39 ? ? bmse000652 1 40 ? ? bmse000652 1 41 ? ? bmse000652 1 42 ? ? bmse000652 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 37.395 ? Height bmse000652 1 2 38.398 ? Height bmse000652 1 3 13.051 ? Height bmse000652 1 4 14.930 ? Height bmse000652 1 5 8.601 ? Height bmse000652 1 6 20.780 ? Height bmse000652 1 7 10.509 ? Height bmse000652 1 8 12.826 ? Height bmse000652 1 9 5.468 ? Height bmse000652 1 10 39.080 ? Height bmse000652 1 11 24.536 ? Height bmse000652 1 12 19.449 ? Height bmse000652 1 13 28.126 ? Height bmse000652 1 14 24.077 ? Height bmse000652 1 15 36.989 ? Height bmse000652 1 16 37.716 ? Height bmse000652 1 17 99.352 ? Height bmse000652 1 18 38.725 ? Height bmse000652 1 19 18.406 ? Height bmse000652 1 20 38.660 ? Height bmse000652 1 21 53.622 ? Height bmse000652 1 22 24.134 ? Height bmse000652 1 23 60.694 ? Height bmse000652 1 24 58.206 ? Height bmse000652 1 25 93.445 ? Height bmse000652 1 26 41.851 ? Height bmse000652 1 27 80.674 ? Height bmse000652 1 28 28.919 ? Height bmse000652 1 29 33.149 ? Height bmse000652 1 30 22.657 ? Height bmse000652 1 31 14.767 ? Height bmse000652 1 32 41.549 ? Height bmse000652 1 33 42.691 ? Height bmse000652 1 34 13.623 ? Height bmse000652 1 35 28.197 ? Height bmse000652 1 36 12.991 ? Height bmse000652 1 37 29.481 ? Height bmse000652 1 38 30.569 ? Height bmse000652 1 39 61.963 ? Height bmse000652 1 40 31.733 ? Height bmse000652 1 41 42.927 ? Height bmse000652 1 42 11.875 ? Height bmse000652 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 4.565 ? bmse000652 1 2 1 4.549 ? bmse000652 1 3 1 4.469 ? bmse000652 1 4 1 4.453 ? bmse000652 1 5 1 4.292 ? bmse000652 1 6 1 4.277 ? bmse000652 1 7 1 4.262 ? bmse000652 1 8 1 4.248 ? bmse000652 1 9 1 4.234 ? bmse000652 1 10 1 4.199 ? bmse000652 1 11 1 4.142 ? bmse000652 1 12 1 4.136 ? bmse000652 1 13 1 4.123 ? bmse000652 1 14 1 4.116 ? bmse000652 1 15 1 4.027 ? bmse000652 1 16 1 4.001 ? bmse000652 1 17 1 3.924 ? bmse000652 1 18 1 3.904 ? bmse000652 1 19 1 3.820 ? bmse000652 1 20 1 3.797 ? bmse000652 1 21 1 3.781 ? bmse000652 1 22 1 3.772 ? bmse000652 1 23 1 3.759 ? bmse000652 1 24 1 3.751 ? bmse000652 1 25 1 3.736 ? bmse000652 1 26 1 3.721 ? bmse000652 1 27 1 3.712 ? bmse000652 1 28 1 3.704 ? bmse000652 1 29 1 3.695 ? bmse000652 1 30 1 3.687 ? bmse000652 1 31 1 3.681 ? bmse000652 1 32 1 3.674 ? bmse000652 1 33 1 3.666 ? bmse000652 1 34 1 3.654 ? bmse000652 1 35 1 3.614 ? bmse000652 1 36 1 3.609 ? bmse000652 1 37 1 3.598 ? bmse000652 1 38 1 3.584 ? bmse000652 1 39 1 3.576 ? bmse000652 1 40 1 3.562 ? bmse000652 1 41 1 3.552 ? bmse000652 1 42 1 3.539 ? bmse000652 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 bmse000652 _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 ? ? bmse000652 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 2 $software_2 ? ? bmse000652 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000652 2 2 ? ? bmse000652 2 3 ? ? bmse000652 2 4 ? ? bmse000652 2 5 ? ? bmse000652 2 6 ? ? bmse000652 2 7 ? ? bmse000652 2 8 ? ? bmse000652 2 9 ? ? bmse000652 2 10 ? ? bmse000652 2 11 ? ? bmse000652 2 12 ? ? bmse000652 2 13 ? ? bmse000652 2 14 ? ? bmse000652 2 15 ? ? bmse000652 2 16 ? ? bmse000652 2 17 ? ? bmse000652 2 18 ? ? bmse000652 2 19 ? ? bmse000652 2 20 ? ? bmse000652 2 21 ? ? bmse000652 2 22 ? ? bmse000652 2 23 ? ? bmse000652 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 105.5791 ? s bmse000652 2 2 1 103.513 ? s bmse000652 2 3 1 100.8303 ? s bmse000652 2 4 1 86.8681 ? s bmse000652 2 5 1 82.7636 ? s bmse000652 2 6 1 80.0931 ? s bmse000652 2 7 1 77.9993 ? s bmse000652 2 8 1 77.3814 ? s bmse000652 2 9 1 75.3305 ? s bmse000652 2 10 1 75.26 ? s bmse000652 2 11 1 73.4928 ? s bmse000652 2 12 1 73.4435 ? s bmse000652 2 13 1 71.42 ? s bmse000652 2 14 1 71.2041 ? s bmse000652 2 15 1 69.504 ? s bmse000652 2 16 1 68.7976 ? s bmse000652 2 17 1 66.5987 ? s bmse000652 2 18 1 65.7133 ? s bmse000652 2 19 1 65.3849 ? s bmse000652 2 20 1 65.1742 ? s bmse000652 2 21 1 63.8972 ? s bmse000652 2 22 1 63.7881 ? s bmse000652 2 23 1 78.081 ? s bmse000652 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_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 ? ? 105.5791 ? ? ? 1 1 1 C16 ? bmse000652 2 2 1 ? ? 103.513 ? ? ? 1 1 1 C16 ? bmse000652 2 3 1 ? ? 100.8303 ? ? ? 1 1 1 C15 ? bmse000652 2 4 1 ? ? 86.8681 ? ? ? 1 1 1 C12 ? bmse000652 2 5 1 ? ? 82.7636 ? ? ? 1 1 1 C14 ? bmse000652 2 6 1 ? ? 80.0931 ? ? ? 1 1 1 C12 ? bmse000652 2 7 1 ? ? 77.9993 ? ? ? 1 1 1 C20 ? bmse000652 2 8 1 ? ? 77.3814 ? ? ? 1 1 1 C20 ? bmse000652 2 9 1 ? ? 75.3305 ? ? ? 1 1 1 C18 ? bmse000652 2 10 1 ? ? 75.26 ? ? ? 1 1 1 C18 ? bmse000652 2 11 1 ? ? 73.4928 ? ? ? 1 1 1 C17 ? bmse000652 2 12 1 ? ? 73.4435 ? ? ? 1 1 1 C17 ? bmse000652 2 13 1 ? ? 71.42 ? ? ? 1 1 1 C19 ? bmse000652 2 14 1 ? ? 71.2041 ? ? ? 1 1 1 C19 ? bmse000652 2 15 1 ? ? 69.504 ? ? ? 1 1 1 C13 ? bmse000652 2 16 1 ? ? 68.7976 ? ? ? 1 1 1 C12 ? bmse000652 2 16 1 ? ? 68.7976 ? ? ? 1 1 1 C13 ? bmse000652 2 16 1 ? ? 68.7976 ? ? ? 1 1 1 C14 ? bmse000652 2 16 1 ? ? 68.7976 ? ? ? 1 1 1 C15 ? bmse000652 2 16 1 ? ? 68.7976 ? ? ? 1 1 1 C17 ? bmse000652 2 16 1 ? ? 68.7976 ? ? ? 1 1 1 C18 ? bmse000652 2 16 1 ? ? 68.7976 ? ? ? 1 1 1 C19 ? bmse000652 2 16 1 ? ? 68.7976 ? ? ? 1 1 1 C20 ? bmse000652 2 17 1 ? ? 66.5987 ? ? ? 1 1 1 C21 ? bmse000652 2 17 1 ? ? 66.5987 ? ? ? 1 1 1 C22 ? bmse000652 2 17 1 ? ? 66.5987 ? ? ? 1 1 1 C23 ? bmse000652 2 18 1 ? ? 65.7133 ? ? ? 1 1 1 C21 ? bmse000652 2 18 1 ? ? 65.7133 ? ? ? 1 1 1 C22 ? bmse000652 2 18 1 ? ? 65.7133 ? ? ? 1 1 1 C23 ? bmse000652 2 19 1 ? ? 65.3849 ? ? ? 1 1 1 C21 ? bmse000652 2 19 1 ? ? 65.3849 ? ? ? 1 1 1 C22 ? bmse000652 2 19 1 ? ? 65.3849 ? ? ? 1 1 1 C23 ? bmse000652 2 20 1 ? ? 65.1742 ? ? ? 1 1 1 C21 ? bmse000652 2 20 1 ? ? 65.1742 ? ? ? 1 1 1 C22 ? bmse000652 2 20 1 ? ? 65.1742 ? ? ? 1 1 1 C23 ? bmse000652 2 21 1 ? ? 63.8972 ? ? ? 1 1 1 C21 ? bmse000652 2 21 1 ? ? 63.8972 ? ? ? 1 1 1 C22 ? bmse000652 2 21 1 ? ? 63.8972 ? ? ? 1 1 1 C23 ? bmse000652 2 22 1 ? ? 63.7881 ? ? ? 1 1 1 C21 ? bmse000652 2 22 1 ? ? 63.7881 ? ? ? 1 1 1 C22 ? bmse000652 2 22 1 ? ? 63.7881 ? ? ? 1 1 1 C23 ? bmse000652 2 23 1 ? ? 78.081 ? ? ? 1 1 1 C12 ? bmse000652 2 23 1 ? ? 78.081 ? ? ? 1 1 1 C13 ? bmse000652 2 23 1 ? ? 78.081 ? ? ? 1 1 1 C14 ? bmse000652 2 23 1 ? ? 78.081 ? ? ? 1 1 1 C15 ? bmse000652 2 23 1 ? ? 78.081 ? ? ? 1 1 1 C17 ? bmse000652 2 23 1 ? ? 78.081 ? ? ? 1 1 1 C18 ? bmse000652 2 23 1 ? ? 78.081 ? ? ? 1 1 1 C19 ? bmse000652 2 23 1 ? ? 78.081 ? ? ? 1 1 1 C20 ? bmse000652 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 ? ? bmse000652 2 2 ? ? bmse000652 2 3 ? ? bmse000652 2 4 ? ? bmse000652 2 5 ? ? bmse000652 2 6 ? ? bmse000652 2 7 ? ? bmse000652 2 8 ? ? bmse000652 2 9 ? ? bmse000652 2 10 ? ? bmse000652 2 11 ? ? bmse000652 2 12 ? ? bmse000652 2 13 ? ? bmse000652 2 14 ? ? bmse000652 2 15 ? ? bmse000652 2 16 ? ? bmse000652 2 17 ? ? bmse000652 2 18 ? ? bmse000652 2 19 ? ? bmse000652 2 20 ? ? bmse000652 2 21 ? ? bmse000652 2 22 ? ? bmse000652 2 23 ? ? bmse000652 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 37.181 ? Height bmse000652 2 2 100.481 ? Height bmse000652 2 3 102.052 ? Height bmse000652 2 4 30.892 ? Height bmse000652 2 5 32.958 ? Height bmse000652 2 6 96.745 ? Height bmse000652 2 7 103.765 ? Height bmse000652 2 8 34.099 ? Height bmse000652 2 9 33.017 ? Height bmse000652 2 10 101.067 ? Height bmse000652 2 11 32.506 ? Height bmse000652 2 12 106.107 ? Height bmse000652 2 13 36.227 ? Height bmse000652 2 14 79.248 ? Height bmse000652 2 15 29.760 ? Height bmse000652 2 16 98.168 ? Height bmse000652 2 17 83.269 ? Height bmse000652 2 18 81.644 ? Height bmse000652 2 19 73.671 ? Height bmse000652 2 20 30.441 ? Height bmse000652 2 21 27.282 ? Height bmse000652 2 22 86.066 ? Height bmse000652 2 23 38.853 ? Height bmse000652 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 1 105.599 ? bmse000652 2 2 1 103.535 ? bmse000652 2 3 1 100.849 ? bmse000652 2 4 1 86.886 ? bmse000652 2 5 1 82.782 ? bmse000652 2 6 1 80.110 ? bmse000652 2 7 1 78.104 ? bmse000652 2 8 1 78.012 ? bmse000652 2 9 1 77.402 ? bmse000652 2 10 1 75.348 ? bmse000652 2 11 1 75.273 ? bmse000652 2 12 1 73.512 ? bmse000652 2 13 1 73.464 ? bmse000652 2 14 1 71.441 ? bmse000652 2 15 1 71.222 ? bmse000652 2 16 1 69.523 ? bmse000652 2 17 1 68.815 ? bmse000652 2 18 1 66.618 ? bmse000652 2 19 1 65.727 ? bmse000652 2 20 1 65.404 ? bmse000652 2 21 1 65.192 ? bmse000652 2 22 1 63.917 ? bmse000652 2 23 1 63.808 ? bmse000652 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 bmse000652 _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 ? ? bmse000652 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 2 $software_2 ? ? bmse000652 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000652 3 2 ? ? bmse000652 3 3 ? ? bmse000652 3 4 ? ? bmse000652 3 5 ? ? bmse000652 3 6 ? ? bmse000652 3 7 ? ? bmse000652 3 8 ? ? bmse000652 3 9 ? ? bmse000652 3 10 ? ? bmse000652 3 11 ? ? bmse000652 3 12 ? ? bmse000652 3 13 ? ? bmse000652 3 14 ? ? bmse000652 3 15 ? ? bmse000652 3 16 ? ? bmse000652 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 105.5767 ? s bmse000652 3 2 1 103.5107 ? s bmse000652 3 3 1 86.8645 ? s bmse000652 3 4 1 82.7594 ? s bmse000652 3 5 1 80.0908 ? s bmse000652 3 6 1 78.0812 ? s bmse000652 3 7 1 77.9958 ? s bmse000652 3 8 1 77.3763 ? s bmse000652 3 9 1 75.3285 ? s bmse000652 3 10 1 75.257 ? s bmse000652 3 11 1 73.4881 ? s bmse000652 3 12 1 73.4408 ? s bmse000652 3 13 1 71.4175 ? s bmse000652 3 14 1 71.2015 ? s bmse000652 3 15 1 69.5013 ? s bmse000652 3 16 1 68.7944 ? s bmse000652 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_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 ? ? 105.5767 ? ? ? 1 1 1 C16 ? bmse000652 3 2 1 ? ? 103.5107 ? ? ? 1 1 1 C16 ? bmse000652 3 3 1 ? ? 86.8645 ? ? ? 1 1 1 C12 ? bmse000652 3 4 1 ? ? 82.7594 ? ? ? 1 1 1 C14 ? bmse000652 3 5 1 ? ? 80.0908 ? ? ? 1 1 1 C12 ? bmse000652 3 6 1 ? ? 78.0812 ? ? ? 1 1 1 C12 ? bmse000652 3 6 1 ? ? 78.0812 ? ? ? 1 1 1 C13 ? bmse000652 3 6 1 ? ? 78.0812 ? ? ? 1 1 1 C14 ? bmse000652 3 6 1 ? ? 78.0812 ? ? ? 1 1 1 C15 ? bmse000652 3 6 1 ? ? 78.0812 ? ? ? 1 1 1 C17 ? bmse000652 3 6 1 ? ? 78.0812 ? ? ? 1 1 1 C18 ? bmse000652 3 6 1 ? ? 78.0812 ? ? ? 1 1 1 C19 ? bmse000652 3 6 1 ? ? 78.0812 ? ? ? 1 1 1 C20 ? bmse000652 3 7 1 ? ? 77.9958 ? ? ? 1 1 1 C20 ? bmse000652 3 8 1 ? ? 77.3763 ? ? ? 1 1 1 C20 ? bmse000652 3 9 1 ? ? 75.3285 ? ? ? 1 1 1 C18 ? bmse000652 3 10 1 ? ? 75.257 ? ? ? 1 1 1 C18 ? bmse000652 3 11 1 ? ? 73.4881 ? ? ? 1 1 1 C17 ? bmse000652 3 12 1 ? ? 73.4408 ? ? ? 1 1 1 C17 ? bmse000652 3 13 1 ? ? 71.4175 ? ? ? 1 1 1 C19 ? bmse000652 3 14 1 ? ? 71.2015 ? ? ? 1 1 1 C19 ? bmse000652 3 15 1 ? ? 69.5013 ? ? ? 1 1 1 C13 ? bmse000652 3 16 1 ? ? 68.7944 ? ? ? 1 1 1 C12 ? bmse000652 3 16 1 ? ? 68.7944 ? ? ? 1 1 1 C13 ? bmse000652 3 16 1 ? ? 68.7944 ? ? ? 1 1 1 C14 ? bmse000652 3 16 1 ? ? 68.7944 ? ? ? 1 1 1 C15 ? bmse000652 3 16 1 ? ? 68.7944 ? ? ? 1 1 1 C17 ? bmse000652 3 16 1 ? ? 68.7944 ? ? ? 1 1 1 C18 ? bmse000652 3 16 1 ? ? 68.7944 ? ? ? 1 1 1 C19 ? bmse000652 3 16 1 ? ? 68.7944 ? ? ? 1 1 1 C20 ? bmse000652 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 bmse000652 _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 ? ? bmse000652 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000652 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000652 4 2 ? ? bmse000652 4 3 ? ? bmse000652 4 4 ? ? bmse000652 4 5 ? ? bmse000652 4 6 ? ? bmse000652 4 7 ? ? bmse000652 4 8 ? ? bmse000652 4 9 ? ? bmse000652 4 10 ? ? bmse000652 4 11 ? ? bmse000652 4 12 ? ? bmse000652 4 13 ? ? bmse000652 4 14 ? ? bmse000652 4 15 ? ? bmse000652 4 16 ? ? bmse000652 4 17 ? ? bmse000652 4 18 ? ? bmse000652 4 19 ? ? bmse000652 4 20 ? ? bmse000652 4 21 ? ? bmse000652 4 22 ? ? bmse000652 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 1 105.5769 ? positive ? ? bmse000652 4 2 1 103.5111 ? positive ? ? bmse000652 4 3 1 86.865 ? positive ? ? bmse000652 4 4 1 82.7599 ? positive ? ? bmse000652 4 5 1 80.0913 ? positive ? ? bmse000652 4 6 1 78.0818 ? positive ? ? bmse000652 4 7 1 77.9963 ? positive ? ? bmse000652 4 8 1 77.3772 ? positive ? ? bmse000652 4 9 1 75.3291 ? positive ? ? bmse000652 4 10 1 75.2576 ? positive ? ? bmse000652 4 11 1 73.4889 ? positive ? ? bmse000652 4 12 1 73.4417 ? positive ? ? bmse000652 4 13 1 71.4184 ? positive ? ? bmse000652 4 14 1 71.2023 ? positive ? ? bmse000652 4 15 1 69.5025 ? positive ? ? bmse000652 4 16 1 68.7953 ? positive ? ? bmse000652 4 17 1 66.5948 ? negative ? ? bmse000652 4 18 1 65.7115 ? negative ? ? bmse000652 4 19 1 65.3841 ? negative ? ? bmse000652 4 20 1 65.1693 ? negative ? ? bmse000652 4 21 1 63.8963 ? negative ? ? bmse000652 4 22 1 63.7859 ? negative ? ? bmse000652 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_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 ? ? 105.5769 ? ? ? 1 1 1 C16 ? bmse000652 4 2 1 ? ? 103.5111 ? ? ? 1 1 1 C16 ? bmse000652 4 3 1 ? ? 86.865 ? ? ? 1 1 1 C12 ? bmse000652 4 4 1 ? ? 82.7599 ? ? ? 1 1 1 C14 ? bmse000652 4 5 1 ? ? 80.0913 ? ? ? 1 1 1 C12 ? bmse000652 4 6 1 ? ? 78.0818 ? ? ? 1 1 1 C12 ? bmse000652 4 6 1 ? ? 78.0818 ? ? ? 1 1 1 C13 ? bmse000652 4 6 1 ? ? 78.0818 ? ? ? 1 1 1 C14 ? bmse000652 4 6 1 ? ? 78.0818 ? ? ? 1 1 1 C15 ? bmse000652 4 6 1 ? ? 78.0818 ? ? ? 1 1 1 C17 ? bmse000652 4 6 1 ? ? 78.0818 ? ? ? 1 1 1 C18 ? bmse000652 4 6 1 ? ? 78.0818 ? ? ? 1 1 1 C19 ? bmse000652 4 6 1 ? ? 78.0818 ? ? ? 1 1 1 C20 ? bmse000652 4 7 1 ? ? 77.9963 ? ? ? 1 1 1 C20 ? bmse000652 4 8 1 ? ? 77.3772 ? ? ? 1 1 1 C20 ? bmse000652 4 9 1 ? ? 75.3291 ? ? ? 1 1 1 C18 ? bmse000652 4 10 1 ? ? 75.2576 ? ? ? 1 1 1 C18 ? bmse000652 4 11 1 ? ? 73.4889 ? ? ? 1 1 1 C17 ? bmse000652 4 12 1 ? ? 73.4417 ? ? ? 1 1 1 C17 ? bmse000652 4 13 1 ? ? 71.4184 ? ? ? 1 1 1 C19 ? bmse000652 4 14 1 ? ? 71.2023 ? ? ? 1 1 1 C19 ? bmse000652 4 15 1 ? ? 69.5025 ? ? ? 1 1 1 C13 ? bmse000652 4 16 1 ? ? 68.7953 ? ? ? 1 1 1 C12 ? bmse000652 4 16 1 ? ? 68.7953 ? ? ? 1 1 1 C13 ? bmse000652 4 16 1 ? ? 68.7953 ? ? ? 1 1 1 C14 ? bmse000652 4 16 1 ? ? 68.7953 ? ? ? 1 1 1 C15 ? bmse000652 4 16 1 ? ? 68.7953 ? ? ? 1 1 1 C17 ? bmse000652 4 16 1 ? ? 68.7953 ? ? ? 1 1 1 C18 ? bmse000652 4 16 1 ? ? 68.7953 ? ? ? 1 1 1 C19 ? bmse000652 4 16 1 ? ? 68.7953 ? ? ? 1 1 1 C20 ? bmse000652 4 17 1 ? ? 66.5948 ? ? ? 1 1 1 C21 ? bmse000652 4 17 1 ? ? 66.5948 ? ? ? 1 1 1 C22 ? bmse000652 4 17 1 ? ? 66.5948 ? ? ? 1 1 1 C23 ? bmse000652 4 18 1 ? ? 65.7115 ? ? ? 1 1 1 C21 ? bmse000652 4 18 1 ? ? 65.7115 ? ? ? 1 1 1 C22 ? bmse000652 4 18 1 ? ? 65.7115 ? ? ? 1 1 1 C23 ? bmse000652 4 19 1 ? ? 65.3841 ? ? ? 1 1 1 C21 ? bmse000652 4 19 1 ? ? 65.3841 ? ? ? 1 1 1 C22 ? bmse000652 4 19 1 ? ? 65.3841 ? ? ? 1 1 1 C23 ? bmse000652 4 20 1 ? ? 65.1693 ? ? ? 1 1 1 C21 ? bmse000652 4 20 1 ? ? 65.1693 ? ? ? 1 1 1 C22 ? bmse000652 4 20 1 ? ? 65.1693 ? ? ? 1 1 1 C23 ? bmse000652 4 21 1 ? ? 63.8963 ? ? ? 1 1 1 C21 ? bmse000652 4 21 1 ? ? 63.8963 ? ? ? 1 1 1 C22 ? bmse000652 4 21 1 ? ? 63.8963 ? ? ? 1 1 1 C23 ? bmse000652 4 22 1 ? ? 63.7859 ? ? ? 1 1 1 C21 ? bmse000652 4 22 1 ? ? 63.7859 ? ? ? 1 1 1 C22 ? bmse000652 4 22 1 ? ? 63.7859 ? ? ? 1 1 1 C23 ? bmse000652 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 bmse000652 _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 ? ? bmse000652 5 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000652 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 ? ? bmse000652 5 3 $software_3 ? ? bmse000652 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000652 5 2 ? ? bmse000652 5 3 ? ? bmse000652 5 4 ? ? bmse000652 5 5 ? ? bmse000652 5 6 ? ? bmse000652 5 7 ? ? bmse000652 5 8 ? ? bmse000652 5 9 ? ? bmse000652 5 10 ? ? bmse000652 5 11 ? ? bmse000652 5 12 ? ? bmse000652 5 13 ? ? bmse000652 5 14 ? ? bmse000652 5 15 ? ? bmse000652 5 16 ? ? bmse000652 5 17 ? ? bmse000652 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 4.4606 ? ? bmse000652 5 1 2 105.5705 ? ? bmse000652 5 2 1 4.5585 ? ? bmse000652 5 2 2 103.4582 ? ? bmse000652 5 3 1 4.2539 ? ? bmse000652 5 3 2 86.8808 ? ? bmse000652 5 4 1 4.0258 ? ? bmse000652 5 4 2 82.7342 ? ? bmse000652 5 5 1 4.1316 ? ? bmse000652 5 5 2 80.0361 ? ? bmse000652 5 6 1 3.7148 ? ? bmse000652 5 6 2 78.0584 ? ? bmse000652 5 7 1 4.2817 ? ? bmse000652 5 7 2 77.3818 ? ? bmse000652 5 8 1 3.676 ? ? bmse000652 5 8 2 75.2647 ? ? bmse000652 5 9 1 3.5964 ? ? bmse000652 5 9 2 73.4864 ? ? bmse000652 5 10 1 3.9256 ? ? bmse000652 5 10 2 71.3336 ? ? bmse000652 5 11 1 4.2004 ? ? bmse000652 5 11 2 69.5087 ? ? bmse000652 5 12 1 3.9166 ? ? bmse000652 5 12 2 68.7723 ? ? bmse000652 5 13 1 3.5683 ? ? bmse000652 5 13 2 66.6019 ? ? bmse000652 5 14 1 3.7313 ? ? bmse000652 5 14 2 66.2005 ? ? bmse000652 5 15 1 4.0136 ? ? bmse000652 5 15 2 65.6895 ? ? bmse000652 5 16 1 3.5778 ? ? bmse000652 5 16 2 65.1056 ? ? bmse000652 5 17 1 3.7786 ? ? bmse000652 5 17 2 63.8283 ? ? bmse000652 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 ? ? 4.4606 ? ? ? 1 1 1 H27 ? bmse000652 5 1 2 ? ? 105.5705 ? ? ? 1 1 1 C16 ? bmse000652 5 2 1 ? ? 4.5585 ? ? ? 1 1 1 H27 ? bmse000652 5 2 2 ? ? 103.4582 ? ? ? 1 1 1 C16 ? bmse000652 5 3 1 ? ? 4.2539 ? ? ? 1 1 1 H24 ? bmse000652 5 3 2 ? ? 86.8808 ? ? ? 1 1 1 C12 ? bmse000652 5 4 1 ? ? 4.0258 ? ? ? 1 1 1 H26 ? bmse000652 5 4 2 ? ? 82.7342 ? ? ? 1 1 1 C14 ? bmse000652 5 5 1 ? ? 4.1316 ? ? ? 1 1 1 H24 ? bmse000652 5 5 2 ? ? 80.0361 ? ? ? 1 1 1 C12 ? bmse000652 5 6 1 ? ? 3.7148 ? ? ? 1 1 1 H24 ? bmse000652 5 6 1 ? ? 3.7148 ? ? ? 1 1 1 H25 ? bmse000652 5 6 1 ? ? 3.7148 ? ? ? 1 1 1 H26 ? bmse000652 5 6 1 ? ? 3.7148 ? ? ? 1 1 1 H28 ? bmse000652 5 6 1 ? ? 3.7148 ? ? ? 1 1 1 H29 ? bmse000652 5 6 1 ? ? 3.7148 ? ? ? 1 1 1 H30 ? bmse000652 5 6 1 ? ? 3.7148 ? ? ? 1 1 1 H31 ? bmse000652 5 6 2 ? ? 78.0584 ? ? ? 1 1 1 C12 ? bmse000652 5 6 2 ? ? 78.0584 ? ? ? 1 1 1 C13 ? bmse000652 5 6 2 ? ? 78.0584 ? ? ? 1 1 1 C14 ? bmse000652 5 6 2 ? ? 78.0584 ? ? ? 1 1 1 C15 ? bmse000652 5 6 2 ? ? 78.0584 ? ? ? 1 1 1 C17 ? bmse000652 5 6 2 ? ? 78.0584 ? ? ? 1 1 1 C18 ? bmse000652 5 6 2 ? ? 78.0584 ? ? ? 1 1 1 C19 ? bmse000652 5 6 2 ? ? 78.0584 ? ? ? 1 1 1 C20 ? bmse000652 5 7 1 ? ? 4.2817 ? ? ? 1 1 1 H31 ? bmse000652 5 7 2 ? ? 77.3818 ? ? ? 1 1 1 C20 ? bmse000652 5 8 1 ? ? 3.676 ? ? ? 1 1 1 H29 ? bmse000652 5 8 2 ? ? 75.2647 ? ? ? 1 1 1 C18 ? bmse000652 5 9 1 ? ? 3.5964 ? ? ? 1 1 1 H28 ? bmse000652 5 9 2 ? ? 73.4864 ? ? ? 1 1 1 C17 ? bmse000652 5 10 1 ? ? 3.9256 ? ? ? 1 1 1 H30 ? bmse000652 5 10 2 ? ? 71.3336 ? ? ? 1 1 1 C19 ? bmse000652 5 11 1 ? ? 4.2004 ? ? ? 1 1 1 H25 ? bmse000652 5 11 2 ? ? 69.5087 ? ? ? 1 1 1 C13 ? bmse000652 5 12 1 ? ? 3.9166 ? ? ? 1 1 1 H24 ? bmse000652 5 12 1 ? ? 3.9166 ? ? ? 1 1 1 H25 ? bmse000652 5 12 1 ? ? 3.9166 ? ? ? 1 1 1 H26 ? bmse000652 5 12 1 ? ? 3.9166 ? ? ? 1 1 1 H28 ? bmse000652 5 12 1 ? ? 3.9166 ? ? ? 1 1 1 H29 ? bmse000652 5 12 1 ? ? 3.9166 ? ? ? 1 1 1 H30 ? bmse000652 5 12 1 ? ? 3.9166 ? ? ? 1 1 1 H31 ? bmse000652 5 12 2 ? ? 68.7723 ? ? ? 1 1 1 C12 ? bmse000652 5 12 2 ? ? 68.7723 ? ? ? 1 1 1 C13 ? bmse000652 5 12 2 ? ? 68.7723 ? ? ? 1 1 1 C14 ? bmse000652 5 12 2 ? ? 68.7723 ? ? ? 1 1 1 C15 ? bmse000652 5 12 2 ? ? 68.7723 ? ? ? 1 1 1 C17 ? bmse000652 5 12 2 ? ? 68.7723 ? ? ? 1 1 1 C18 ? bmse000652 5 12 2 ? ? 68.7723 ? ? ? 1 1 1 C19 ? bmse000652 5 12 2 ? ? 68.7723 ? ? ? 1 1 1 C20 ? bmse000652 5 13 1 ? ? 3.5683 ? ? ? 1 1 1 H32 ? bmse000652 5 13 1 ? ? 3.5683 ? ? ? 1 1 1 H33 ? bmse000652 5 13 1 ? ? 3.5683 ? ? ? 1 1 1 H34 ? bmse000652 5 13 1 ? ? 3.5683 ? ? ? 1 1 1 H35 ? bmse000652 5 13 1 ? ? 3.5683 ? ? ? 1 1 1 H36 ? bmse000652 5 13 1 ? ? 3.5683 ? ? ? 1 1 1 H37 ? bmse000652 5 13 2 ? ? 66.6019 ? ? ? 1 1 1 C21 ? bmse000652 5 13 2 ? ? 66.6019 ? ? ? 1 1 1 C22 ? bmse000652 5 13 2 ? ? 66.6019 ? ? ? 1 1 1 C23 ? bmse000652 5 14 1 ? ? 3.7313 ? ? ? 1 1 1 H32 ? bmse000652 5 14 1 ? ? 3.7313 ? ? ? 1 1 1 H33 ? bmse000652 5 14 1 ? ? 3.7313 ? ? ? 1 1 1 H34 ? bmse000652 5 14 1 ? ? 3.7313 ? ? ? 1 1 1 H35 ? bmse000652 5 14 1 ? ? 3.7313 ? ? ? 1 1 1 H36 ? bmse000652 5 14 1 ? ? 3.7313 ? ? ? 1 1 1 H37 ? bmse000652 5 14 2 ? ? 66.2005 ? ? ? 1 1 1 C21 ? bmse000652 5 14 2 ? ? 66.2005 ? ? ? 1 1 1 C22 ? bmse000652 5 14 2 ? ? 66.2005 ? ? ? 1 1 1 C23 ? bmse000652 5 15 1 ? ? 4.0136 ? ? ? 1 1 1 H32 ? bmse000652 5 15 1 ? ? 4.0136 ? ? ? 1 1 1 H33 ? bmse000652 5 15 1 ? ? 4.0136 ? ? ? 1 1 1 H34 ? bmse000652 5 15 1 ? ? 4.0136 ? ? ? 1 1 1 H35 ? bmse000652 5 15 1 ? ? 4.0136 ? ? ? 1 1 1 H36 ? bmse000652 5 15 1 ? ? 4.0136 ? ? ? 1 1 1 H37 ? bmse000652 5 15 2 ? ? 65.6895 ? ? ? 1 1 1 C21 ? bmse000652 5 15 2 ? ? 65.6895 ? ? ? 1 1 1 C22 ? bmse000652 5 15 2 ? ? 65.6895 ? ? ? 1 1 1 C23 ? bmse000652 5 16 1 ? ? 3.5778 ? ? ? 1 1 1 H32 ? bmse000652 5 16 1 ? ? 3.5778 ? ? ? 1 1 1 H33 ? bmse000652 5 16 1 ? ? 3.5778 ? ? ? 1 1 1 H34 ? bmse000652 5 16 1 ? ? 3.5778 ? ? ? 1 1 1 H35 ? bmse000652 5 16 1 ? ? 3.5778 ? ? ? 1 1 1 H36 ? bmse000652 5 16 1 ? ? 3.5778 ? ? ? 1 1 1 H37 ? bmse000652 5 16 2 ? ? 65.1056 ? ? ? 1 1 1 C21 ? bmse000652 5 16 2 ? ? 65.1056 ? ? ? 1 1 1 C22 ? bmse000652 5 16 2 ? ? 65.1056 ? ? ? 1 1 1 C23 ? bmse000652 5 17 1 ? ? 3.7786 ? ? ? 1 1 1 H32 ? bmse000652 5 17 1 ? ? 3.7786 ? ? ? 1 1 1 H33 ? bmse000652 5 17 1 ? ? 3.7786 ? ? ? 1 1 1 H34 ? bmse000652 5 17 1 ? ? 3.7786 ? ? ? 1 1 1 H35 ? bmse000652 5 17 1 ? ? 3.7786 ? ? ? 1 1 1 H36 ? bmse000652 5 17 1 ? ? 3.7786 ? ? ? 1 1 1 H37 ? bmse000652 5 17 2 ? ? 63.8283 ? ? ? 1 1 1 C21 ? bmse000652 5 17 2 ? ? 63.8283 ? ? ? 1 1 1 C22 ? bmse000652 5 17 2 ? ? 63.8283 ? ? ? 1 1 1 C23 ? bmse000652 5 stop_ save_