data_bmse000652 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000652 _Entry.BMRB_internal_directory_name lactulose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _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 2009-11-03 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000652 3 2010-11-12 2009-11-03 update BMRB 'Reset sweep widths to those found in parameter files' bmse000652 4 2010-11-12 2009-11-03 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000652 5 2011-03-04 2009-11-03 update BMRB 'Fixed peak list ID issue' bmse000652 6 2011-04-04 2009-11-03 update BMRB 'Added Provenance tag to chem_comp' bmse000652 7 2011-04-11 2009-11-03 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000652 8 2011-09-09 2009-11-03 update BMRB 'Brought up to date with latest Dictionary' bmse000652 9 2011-12-14 2009-11-03 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000652 10 2012-09-13 2009-11-03 update BMRB 'Added PubChem SID 111677791 to database loop' bmse000652 11 2012-10-17 2009-11-03 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000652 12 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000652 13 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000652 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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.Entry_ID _Entity_assembly.Assembly_ID 1 lactulose 1 $lactulose yes native no no bmse000652 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lactulose _Entity.Sf_category entity _Entity.Sf_framecode lactulose _Entity.Entry_ID bmse000652 _Entity.ID 1 _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_ #################### # Natural source # #################### 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.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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _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_ ######################### # Experimental source # ######################### 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $lactulose 'chemical synthesis' bmse000652 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# 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.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.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 bmse000652.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000652.mol _Chem_comp.Struct_file_format mol 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; 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 ; INCHI na na bmse000652 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O22 O 6.8671 -0.6744 1 bmse000652 1 O23 O 6.3671 1.8644 2 bmse000652 1 O21 O 5.1350 -0.6744 3 bmse000652 1 O19 O 8.6271 0.6043 4 bmse000652 1 O20 O 8.3181 2.1734 5 bmse000652 1 O18 O 6.8671 -2.6744 6 bmse000652 1 O17 O 5.1350 -3.6744 7 bmse000652 1 O16 O 3.4030 -2.6744 8 bmse000652 1 O14 O 4.3638 1.2735 9 bmse000652 1 O15 O 6.5010 3.3644 10 bmse000652 1 O13 O 2.5369 -1.1744 11 bmse000652 1 C9 C 6.8671 0.3256 12 bmse000652 1 C10 C 7.6761 0.9134 13 bmse000652 1 C5 C 6.0580 0.9134 14 bmse000652 1 C12 C 7.3671 1.8644 15 bmse000652 1 C11 C 6.0010 -1.1744 16 bmse000652 1 C8 C 6.0010 -2.1744 17 bmse000652 1 C7 C 5.1350 -2.6744 18 bmse000652 1 C6 C 4.2690 -2.1744 19 bmse000652 1 C4 C 4.2690 -1.1744 20 bmse000652 1 C2 C 5.1070 0.6043 21 bmse000652 1 C3 C 7.3671 2.8644 22 bmse000652 1 C1 C 3.4030 -0.6744 23 bmse000652 1 H35 H 6.3146 0.0441 24 bmse000652 1 H36 H 8.1145 1.3518 25 bmse000652 1 H31 H 5.6196 1.3518 26 bmse000652 1 H37 H 6.5380 -1.4844 27 bmse000652 1 H34 H 6.5380 -1.8644 28 bmse000652 1 H33 H 5.6719 -2.9844 29 bmse000652 1 H32 H 4.2690 -2.7944 30 bmse000652 1 H30 H 4.2690 -0.5544 31 bmse000652 1 H26 H 5.3981 0.0569 32 bmse000652 1 H27 H 4.6184 0.2226 33 bmse000652 1 H28 H 7.9776 2.7568 34 bmse000652 1 H29 H 7.5791 3.4470 35 bmse000652 1 H24 H 3.0044 -0.1995 36 bmse000652 1 H25 H 3.8015 -0.1995 37 bmse000652 1 H44 H 8.7560 -0.0021 38 bmse000652 1 H45 H 8.4470 2.7799 39 bmse000652 1 H43 H 6.8671 -3.2944 40 bmse000652 1 H42 H 4.5981 -3.9844 41 bmse000652 1 H41 H 3.4030 -3.2944 42 bmse000652 1 H39 H 3.7742 1.0819 43 bmse000652 1 H40 H 6.5010 3.9844 44 bmse000652 1 H38 H 2.0000 -0.8644 45 bmse000652 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O22 O1 BMRB bmse000652 1 O23 O2 BMRB bmse000652 1 O21 O3 BMRB bmse000652 1 O19 O4 BMRB bmse000652 1 O20 O5 BMRB bmse000652 1 O18 O6 BMRB bmse000652 1 O17 O7 BMRB bmse000652 1 O16 O8 BMRB bmse000652 1 O14 O9 BMRB bmse000652 1 O15 O10 BMRB bmse000652 1 O13 O11 BMRB bmse000652 1 C9 C12 BMRB bmse000652 1 C10 C13 BMRB bmse000652 1 C5 C14 BMRB bmse000652 1 C12 C15 BMRB bmse000652 1 C11 C16 BMRB bmse000652 1 C8 C17 BMRB bmse000652 1 C7 C18 BMRB bmse000652 1 C6 C19 BMRB bmse000652 1 C4 C20 BMRB bmse000652 1 C2 C21 BMRB bmse000652 1 C3 C22 BMRB bmse000652 1 C1 C23 BMRB bmse000652 1 H35 H24 BMRB bmse000652 1 H36 H25 BMRB bmse000652 1 H31 H26 BMRB bmse000652 1 H37 H27 BMRB bmse000652 1 H34 H28 BMRB bmse000652 1 H33 H29 BMRB bmse000652 1 H32 H30 BMRB bmse000652 1 H30 H31 BMRB bmse000652 1 H26 H32 BMRB bmse000652 1 H27 H33 BMRB bmse000652 1 H28 H34 BMRB bmse000652 1 H29 H35 BMRB bmse000652 1 H24 H36 BMRB bmse000652 1 H25 H37 BMRB bmse000652 1 H44 H38 BMRB bmse000652 1 H45 H39 BMRB bmse000652 1 H43 H40 BMRB bmse000652 1 H42 H41 BMRB bmse000652 1 H41 H42 BMRB bmse000652 1 H39 H43 BMRB bmse000652 1 H40 H44 BMRB bmse000652 1 H38 H45 BMRB bmse000652 1 O22 O22 ALATIS bmse000652 1 O23 O23 ALATIS bmse000652 1 O21 O21 ALATIS bmse000652 1 O19 O19 ALATIS bmse000652 1 O20 O20 ALATIS bmse000652 1 O18 O18 ALATIS bmse000652 1 O17 O17 ALATIS bmse000652 1 O16 O16 ALATIS bmse000652 1 O14 O14 ALATIS bmse000652 1 O15 O15 ALATIS bmse000652 1 O13 O13 ALATIS bmse000652 1 C9 C9 ALATIS bmse000652 1 C10 C10 ALATIS bmse000652 1 C5 C5 ALATIS bmse000652 1 C12 C12 ALATIS bmse000652 1 C11 C11 ALATIS bmse000652 1 C8 C8 ALATIS bmse000652 1 C7 C7 ALATIS bmse000652 1 C6 C6 ALATIS bmse000652 1 C4 C4 ALATIS bmse000652 1 C2 C2 ALATIS bmse000652 1 C3 C3 ALATIS bmse000652 1 C1 C1 ALATIS bmse000652 1 H35 H35 ALATIS bmse000652 1 H36 H36 ALATIS bmse000652 1 H31 H31 ALATIS bmse000652 1 H37 H37 ALATIS bmse000652 1 H34 H34 ALATIS bmse000652 1 H33 H33 ALATIS bmse000652 1 H32 H32 ALATIS bmse000652 1 H30 H30 ALATIS bmse000652 1 H26 H26 ALATIS bmse000652 1 H27 H27 ALATIS bmse000652 1 H28 H28 ALATIS bmse000652 1 H29 H29 ALATIS bmse000652 1 H24 H24 ALATIS bmse000652 1 H25 H25 ALATIS bmse000652 1 H44 H44 ALATIS bmse000652 1 H45 H45 ALATIS bmse000652 1 H43 H43 ALATIS bmse000652 1 H42 H42 ALATIS bmse000652 1 H41 H41 ALATIS bmse000652 1 H39 H39 ALATIS bmse000652 1 H40 H40 ALATIS bmse000652 1 H38 H38 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C9 O22 bmse000652 1 2 covalent SING C11 O22 bmse000652 1 3 covalent SING O23 C5 bmse000652 1 4 covalent SING O23 C12 bmse000652 1 5 covalent SING O21 C11 bmse000652 1 6 covalent SING O21 C4 bmse000652 1 7 covalent SING C10 O19 bmse000652 1 8 covalent SING O19 H44 bmse000652 1 9 covalent SING C12 O20 bmse000652 1 10 covalent SING O20 H45 bmse000652 1 11 covalent SING C8 O18 bmse000652 1 12 covalent SING O18 H43 bmse000652 1 13 covalent SING C7 O17 bmse000652 1 14 covalent SING O17 H42 bmse000652 1 15 covalent SING C6 O16 bmse000652 1 16 covalent SING O16 H41 bmse000652 1 17 covalent SING O14 C2 bmse000652 1 18 covalent SING O14 H39 bmse000652 1 19 covalent SING O15 C3 bmse000652 1 20 covalent SING O15 H40 bmse000652 1 21 covalent SING O13 C1 bmse000652 1 22 covalent SING O13 H38 bmse000652 1 23 covalent SING C9 C10 bmse000652 1 24 covalent SING C9 C5 bmse000652 1 25 covalent SING C9 H35 bmse000652 1 26 covalent SING C10 C12 bmse000652 1 27 covalent SING C10 H36 bmse000652 1 28 covalent SING C5 C2 bmse000652 1 29 covalent SING C5 H31 bmse000652 1 30 covalent SING C12 C3 bmse000652 1 31 covalent SING C11 C8 bmse000652 1 32 covalent SING C11 H37 bmse000652 1 33 covalent SING C8 C7 bmse000652 1 34 covalent SING C8 H34 bmse000652 1 35 covalent SING C7 C6 bmse000652 1 36 covalent SING C7 H33 bmse000652 1 37 covalent SING C6 C4 bmse000652 1 38 covalent SING C6 H32 bmse000652 1 39 covalent SING C4 C1 bmse000652 1 40 covalent SING C4 H30 bmse000652 1 41 covalent SING C2 H26 bmse000652 1 42 covalent SING C2 H27 bmse000652 1 43 covalent SING C3 H28 bmse000652 1 44 covalent SING C3 H29 bmse000652 1 45 covalent SING C1 H24 bmse000652 1 46 covalent SING C1 H25 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _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_ ####################### # Sample conditions # ####################### 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_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_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000652 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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' loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000652 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000652 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000652 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000652 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000652 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000652 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000652 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000652 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000652 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000652 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000652 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000652 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000652 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000652 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000652 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000652 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000652 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 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.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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 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 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.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.Ambiguity_code _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 C9 C 13 86.868 1 C12 'mixture of ? and ? isomers and different conformations ' bmse000652 1 2 1 1 1 C10 C 13 69.504 ? C13 'mixture of ? and ? isomers and different conformations ' bmse000652 1 3 1 1 1 C5 C 13 82.7636 ? C14 'mixture of ? and ? isomers and different conformations ' bmse000652 1 4 1 1 1 C12 C 13 100.83 1 C15 'mixture of ? and ? isomers and different conformations ' bmse000652 1 5 1 1 1 C11 C 13 105.579 1 C16 'mixture of ? and ? isomers and different conformations ' bmse000652 1 6 1 1 1 C8 C 13 73.493 1 C17 'mixture of ? and ? isomers and different conformations ' bmse000652 1 7 1 1 1 C7 C 13 75.331 1 C18 'mixture of ? and ? isomers and different conformations ' bmse000652 1 8 1 1 1 C6 C 13 71.420 1 C19 'mixture of ? and ? isomers and different conformations ' bmse000652 1 9 1 1 1 C4 C 13 77.9993 1 C20 'mixture of ? and ? isomers and different conformations ' bmse000652 1 10 1 1 1 C2 C 13 66.599 4 C21 'mixture of ? and ? isomers and different conformations ' bmse000652 1 11 1 1 1 C3 C 13 65.713 4 C22 'mixture of ? and ? isomers and different conformations ' bmse000652 1 12 1 1 1 C1 C 13 65.385 4 C23 'mixture of ? and ? isomers and different conformations ' bmse000652 1 13 1 1 1 H35 H 1 4.132 4 H24 ? bmse000652 1 14 1 1 1 H36 H 1 4.274 4 H25 ? bmse000652 1 15 1 1 1 H31 H 1 3.919 4 H26 ? bmse000652 1 16 1 1 1 H37 H 1 4.559 1 H27 ? bmse000652 1 17 1 1 1 H34 H 1 3.919 4 H28 ? bmse000652 1 18 1 1 1 H33 H 1 3.732 4 H29 ? bmse000652 1 19 1 1 1 H32 H 1 3.575 4 H30 ? bmse000652 1 20 1 1 1 H30 H 1 3.919 4 H31 ? bmse000652 1 21 1 1 1 H26 H 1 4.012 4 H32 ? bmse000652 1 22 1 1 1 H27 H 1 3.919 4 H33 ? bmse000652 1 23 1 1 1 H28 H 1 3.732 4 H34 ? bmse000652 1 24 1 1 1 H29 H 1 3.575 4 H35 ? bmse000652 1 25 1 1 1 H24 H 1 4.012 4 H36 ? bmse000652 1 26 1 1 1 H25 H 1 3.919 4 H37 ? bmse000652 1 27 1 1 1 H44 H 1 4.012 4 H38 ? bmse000652 1 28 1 1 1 H45 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_ ######################### # Spectral peak lists # ######################### 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000652 1 stop_ loop_ _Peak.ID _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.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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.559 1 1 1 H37 bmse000652 1 2 1 4.464 1 1 1 H37 bmse000652 1 3 1 4.274 1 1 1 H35 bmse000652 1 3 1 4.274 1 1 1 H36 bmse000652 1 3 1 4.274 1 1 1 H30 bmse000652 1 4 1 4.2 1 1 1 H35 bmse000652 1 4 1 4.2 1 1 1 H36 bmse000652 1 4 1 4.2 1 1 1 H30 bmse000652 1 5 1 4.132 1 1 1 H35 bmse000652 1 5 1 4.132 1 1 1 H31 bmse000652 1 6 1 4.012 1 1 1 H26 bmse000652 1 6 1 4.012 1 1 1 H27 bmse000652 1 6 1 4.012 1 1 1 H28 bmse000652 1 6 1 4.012 1 1 1 H29 bmse000652 1 6 1 4.012 1 1 1 H24 bmse000652 1 6 1 4.012 1 1 1 H25 bmse000652 1 6 1 4.012 1 1 1 H44 bmse000652 1 6 1 4.012 1 1 1 H45 bmse000652 1 6 1 4.012 1 1 1 H31 bmse000652 1 7 1 3.919 1 1 1 H26 bmse000652 1 7 1 3.919 1 1 1 H27 bmse000652 1 7 1 3.919 1 1 1 H28 bmse000652 1 7 1 3.919 1 1 1 H29 bmse000652 1 7 1 3.919 1 1 1 H24 bmse000652 1 7 1 3.919 1 1 1 H25 bmse000652 1 7 1 3.919 1 1 1 H32 bmse000652 1 8 1 3.732 1 1 1 H26 bmse000652 1 8 1 3.732 1 1 1 H27 bmse000652 1 8 1 3.732 1 1 1 H28 bmse000652 1 8 1 3.732 1 1 1 H29 bmse000652 1 8 1 3.732 1 1 1 H24 bmse000652 1 8 1 3.732 1 1 1 H25 bmse000652 1 8 1 3.732 1 1 1 H30 bmse000652 1 8 1 3.732 1 1 1 H33 bmse000652 1 9 1 3.575 1 1 1 H26 bmse000652 1 9 1 3.575 1 1 1 H27 bmse000652 1 9 1 3.575 1 1 1 H28 bmse000652 1 9 1 3.575 1 1 1 H29 bmse000652 1 9 1 3.575 1 1 1 H24 bmse000652 1 9 1 3.575 1 1 1 H25 bmse000652 1 9 1 3.575 1 1 1 H34 bmse000652 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000652 2 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 105.5791 1 1 1 C11 bmse000652 2 2 1 103.513 1 1 1 C11 bmse000652 2 3 1 100.8303 1 1 1 C12 bmse000652 2 4 1 86.8681 1 1 1 C9 bmse000652 2 5 1 82.7636 1 1 1 C5 bmse000652 2 6 1 80.0931 1 1 1 C9 bmse000652 2 7 1 77.9993 1 1 1 C4 bmse000652 2 8 1 77.3814 1 1 1 C4 bmse000652 2 9 1 75.3305 1 1 1 C7 bmse000652 2 10 1 75.26 1 1 1 C7 bmse000652 2 11 1 73.4928 1 1 1 C8 bmse000652 2 12 1 73.4435 1 1 1 C8 bmse000652 2 13 1 71.42 1 1 1 C6 bmse000652 2 14 1 71.2041 1 1 1 C6 bmse000652 2 15 1 69.504 1 1 1 C10 bmse000652 2 16 1 68.7976 1 1 1 C9 bmse000652 2 16 1 68.7976 1 1 1 C10 bmse000652 2 16 1 68.7976 1 1 1 C5 bmse000652 2 16 1 68.7976 1 1 1 C12 bmse000652 2 16 1 68.7976 1 1 1 C8 bmse000652 2 16 1 68.7976 1 1 1 C7 bmse000652 2 16 1 68.7976 1 1 1 C6 bmse000652 2 16 1 68.7976 1 1 1 C4 bmse000652 2 17 1 66.5987 1 1 1 C2 bmse000652 2 17 1 66.5987 1 1 1 C3 bmse000652 2 17 1 66.5987 1 1 1 C1 bmse000652 2 18 1 65.7133 1 1 1 C2 bmse000652 2 18 1 65.7133 1 1 1 C3 bmse000652 2 18 1 65.7133 1 1 1 C1 bmse000652 2 19 1 65.3849 1 1 1 C2 bmse000652 2 19 1 65.3849 1 1 1 C3 bmse000652 2 19 1 65.3849 1 1 1 C1 bmse000652 2 20 1 65.1742 1 1 1 C2 bmse000652 2 20 1 65.1742 1 1 1 C3 bmse000652 2 20 1 65.1742 1 1 1 C1 bmse000652 2 21 1 63.8972 1 1 1 C2 bmse000652 2 21 1 63.8972 1 1 1 C3 bmse000652 2 21 1 63.8972 1 1 1 C1 bmse000652 2 22 1 63.7881 1 1 1 C2 bmse000652 2 22 1 63.7881 1 1 1 C3 bmse000652 2 22 1 63.7881 1 1 1 C1 bmse000652 2 23 1 78.081 1 1 1 C9 bmse000652 2 23 1 78.081 1 1 1 C10 bmse000652 2 23 1 78.081 1 1 1 C5 bmse000652 2 23 1 78.081 1 1 1 C12 bmse000652 2 23 1 78.081 1 1 1 C8 bmse000652 2 23 1 78.081 1 1 1 C7 bmse000652 2 23 1 78.081 1 1 1 C6 bmse000652 2 23 1 78.081 1 1 1 C4 bmse000652 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000652 3 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 105.5767 1 1 1 C11 bmse000652 3 2 1 103.5107 1 1 1 C11 bmse000652 3 3 1 86.8645 1 1 1 C9 bmse000652 3 4 1 82.7594 1 1 1 C5 bmse000652 3 5 1 80.0908 1 1 1 C9 bmse000652 3 6 1 78.0812 1 1 1 C9 bmse000652 3 6 1 78.0812 1 1 1 C10 bmse000652 3 6 1 78.0812 1 1 1 C5 bmse000652 3 6 1 78.0812 1 1 1 C12 bmse000652 3 6 1 78.0812 1 1 1 C8 bmse000652 3 6 1 78.0812 1 1 1 C7 bmse000652 3 6 1 78.0812 1 1 1 C6 bmse000652 3 6 1 78.0812 1 1 1 C4 bmse000652 3 7 1 77.9958 1 1 1 C4 bmse000652 3 8 1 77.3763 1 1 1 C4 bmse000652 3 9 1 75.3285 1 1 1 C7 bmse000652 3 10 1 75.257 1 1 1 C7 bmse000652 3 11 1 73.4881 1 1 1 C8 bmse000652 3 12 1 73.4408 1 1 1 C8 bmse000652 3 13 1 71.4175 1 1 1 C6 bmse000652 3 14 1 71.2015 1 1 1 C6 bmse000652 3 15 1 69.5013 1 1 1 C10 bmse000652 3 16 1 68.7944 1 1 1 C9 bmse000652 3 16 1 68.7944 1 1 1 C10 bmse000652 3 16 1 68.7944 1 1 1 C5 bmse000652 3 16 1 68.7944 1 1 1 C12 bmse000652 3 16 1 68.7944 1 1 1 C8 bmse000652 3 16 1 68.7944 1 1 1 C7 bmse000652 3 16 1 68.7944 1 1 1 C6 bmse000652 3 16 1 68.7944 1 1 1 C4 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000652 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 105.5769 1 1 1 C11 bmse000652 4 2 1 103.5111 1 1 1 C11 bmse000652 4 3 1 86.865 1 1 1 C9 bmse000652 4 4 1 82.7599 1 1 1 C5 bmse000652 4 5 1 80.0913 1 1 1 C9 bmse000652 4 6 1 78.0818 1 1 1 C9 bmse000652 4 6 1 78.0818 1 1 1 C10 bmse000652 4 6 1 78.0818 1 1 1 C5 bmse000652 4 6 1 78.0818 1 1 1 C12 bmse000652 4 6 1 78.0818 1 1 1 C8 bmse000652 4 6 1 78.0818 1 1 1 C7 bmse000652 4 6 1 78.0818 1 1 1 C6 bmse000652 4 6 1 78.0818 1 1 1 C4 bmse000652 4 7 1 77.9963 1 1 1 C4 bmse000652 4 8 1 77.3772 1 1 1 C4 bmse000652 4 9 1 75.3291 1 1 1 C7 bmse000652 4 10 1 75.2576 1 1 1 C7 bmse000652 4 11 1 73.4889 1 1 1 C8 bmse000652 4 12 1 73.4417 1 1 1 C8 bmse000652 4 13 1 71.4184 1 1 1 C6 bmse000652 4 14 1 71.2023 1 1 1 C6 bmse000652 4 15 1 69.5025 1 1 1 C10 bmse000652 4 16 1 68.7953 1 1 1 C9 bmse000652 4 16 1 68.7953 1 1 1 C10 bmse000652 4 16 1 68.7953 1 1 1 C5 bmse000652 4 16 1 68.7953 1 1 1 C12 bmse000652 4 16 1 68.7953 1 1 1 C8 bmse000652 4 16 1 68.7953 1 1 1 C7 bmse000652 4 16 1 68.7953 1 1 1 C6 bmse000652 4 16 1 68.7953 1 1 1 C4 bmse000652 4 17 1 66.5948 1 1 1 C2 bmse000652 4 17 1 66.5948 1 1 1 C3 bmse000652 4 17 1 66.5948 1 1 1 C1 bmse000652 4 18 1 65.7115 1 1 1 C2 bmse000652 4 18 1 65.7115 1 1 1 C3 bmse000652 4 18 1 65.7115 1 1 1 C1 bmse000652 4 19 1 65.3841 1 1 1 C2 bmse000652 4 19 1 65.3841 1 1 1 C3 bmse000652 4 19 1 65.3841 1 1 1 C1 bmse000652 4 20 1 65.1693 1 1 1 C2 bmse000652 4 20 1 65.1693 1 1 1 C3 bmse000652 4 20 1 65.1693 1 1 1 C1 bmse000652 4 21 1 63.8963 1 1 1 C2 bmse000652 4 21 1 63.8963 1 1 1 C3 bmse000652 4 21 1 63.8963 1 1 1 C1 bmse000652 4 22 1 63.7859 1 1 1 C2 bmse000652 4 22 1 63.7859 1 1 1 C3 bmse000652 4 22 1 63.7859 1 1 1 C1 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000652 5 3 $software_3 bmse000652 5 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.4606 1 1 1 H37 bmse000652 5 1 2 105.5705 1 1 1 C11 bmse000652 5 2 1 4.5585 1 1 1 H37 bmse000652 5 2 2 103.4582 1 1 1 C11 bmse000652 5 3 1 4.2539 1 1 1 H35 bmse000652 5 3 2 86.8808 1 1 1 C9 bmse000652 5 4 1 4.0258 1 1 1 H31 bmse000652 5 4 2 82.7342 1 1 1 C5 bmse000652 5 5 1 4.1316 1 1 1 H35 bmse000652 5 5 2 80.0361 1 1 1 C9 bmse000652 5 6 1 3.7148 1 1 1 H35 bmse000652 5 6 1 3.7148 1 1 1 H36 bmse000652 5 6 1 3.7148 1 1 1 H31 bmse000652 5 6 1 3.7148 1 1 1 H34 bmse000652 5 6 1 3.7148 1 1 1 H33 bmse000652 5 6 1 3.7148 1 1 1 H32 bmse000652 5 6 1 3.7148 1 1 1 H30 bmse000652 5 6 2 78.0584 1 1 1 C9 bmse000652 5 6 2 78.0584 1 1 1 C10 bmse000652 5 6 2 78.0584 1 1 1 C5 bmse000652 5 6 2 78.0584 1 1 1 C12 bmse000652 5 6 2 78.0584 1 1 1 C8 bmse000652 5 6 2 78.0584 1 1 1 C7 bmse000652 5 6 2 78.0584 1 1 1 C6 bmse000652 5 6 2 78.0584 1 1 1 C4 bmse000652 5 7 1 4.2817 1 1 1 H30 bmse000652 5 7 2 77.3818 1 1 1 C4 bmse000652 5 8 1 3.676 1 1 1 H33 bmse000652 5 8 2 75.2647 1 1 1 C7 bmse000652 5 9 1 3.5964 1 1 1 H34 bmse000652 5 9 2 73.4864 1 1 1 C8 bmse000652 5 10 1 3.9256 1 1 1 H32 bmse000652 5 10 2 71.3336 1 1 1 C6 bmse000652 5 11 1 4.2004 1 1 1 H36 bmse000652 5 11 2 69.5087 1 1 1 C10 bmse000652 5 12 1 3.9166 1 1 1 H35 bmse000652 5 12 1 3.9166 1 1 1 H36 bmse000652 5 12 1 3.9166 1 1 1 H31 bmse000652 5 12 1 3.9166 1 1 1 H34 bmse000652 5 12 1 3.9166 1 1 1 H33 bmse000652 5 12 1 3.9166 1 1 1 H32 bmse000652 5 12 1 3.9166 1 1 1 H30 bmse000652 5 12 2 68.7723 1 1 1 C9 bmse000652 5 12 2 68.7723 1 1 1 C10 bmse000652 5 12 2 68.7723 1 1 1 C5 bmse000652 5 12 2 68.7723 1 1 1 C12 bmse000652 5 12 2 68.7723 1 1 1 C8 bmse000652 5 12 2 68.7723 1 1 1 C7 bmse000652 5 12 2 68.7723 1 1 1 C6 bmse000652 5 12 2 68.7723 1 1 1 C4 bmse000652 5 13 1 3.5683 1 1 1 H26 bmse000652 5 13 1 3.5683 1 1 1 H27 bmse000652 5 13 1 3.5683 1 1 1 H28 bmse000652 5 13 1 3.5683 1 1 1 H29 bmse000652 5 13 1 3.5683 1 1 1 H24 bmse000652 5 13 1 3.5683 1 1 1 H25 bmse000652 5 13 2 66.6019 1 1 1 C2 bmse000652 5 13 2 66.6019 1 1 1 C3 bmse000652 5 13 2 66.6019 1 1 1 C1 bmse000652 5 14 1 3.7313 1 1 1 H26 bmse000652 5 14 1 3.7313 1 1 1 H27 bmse000652 5 14 1 3.7313 1 1 1 H28 bmse000652 5 14 1 3.7313 1 1 1 H29 bmse000652 5 14 1 3.7313 1 1 1 H24 bmse000652 5 14 1 3.7313 1 1 1 H25 bmse000652 5 14 2 66.2005 1 1 1 C2 bmse000652 5 14 2 66.2005 1 1 1 C3 bmse000652 5 14 2 66.2005 1 1 1 C1 bmse000652 5 15 1 4.0136 1 1 1 H26 bmse000652 5 15 1 4.0136 1 1 1 H27 bmse000652 5 15 1 4.0136 1 1 1 H28 bmse000652 5 15 1 4.0136 1 1 1 H29 bmse000652 5 15 1 4.0136 1 1 1 H24 bmse000652 5 15 1 4.0136 1 1 1 H25 bmse000652 5 15 2 65.6895 1 1 1 C2 bmse000652 5 15 2 65.6895 1 1 1 C3 bmse000652 5 15 2 65.6895 1 1 1 C1 bmse000652 5 16 1 3.5778 1 1 1 H26 bmse000652 5 16 1 3.5778 1 1 1 H27 bmse000652 5 16 1 3.5778 1 1 1 H28 bmse000652 5 16 1 3.5778 1 1 1 H29 bmse000652 5 16 1 3.5778 1 1 1 H24 bmse000652 5 16 1 3.5778 1 1 1 H25 bmse000652 5 16 2 65.1056 1 1 1 C2 bmse000652 5 16 2 65.1056 1 1 1 C3 bmse000652 5 16 2 65.1056 1 1 1 C1 bmse000652 5 17 1 3.7786 1 1 1 H26 bmse000652 5 17 1 3.7786 1 1 1 H27 bmse000652 5 17 1 3.7786 1 1 1 H28 bmse000652 5 17 1 3.7786 1 1 1 H29 bmse000652 5 17 1 3.7786 1 1 1 H24 bmse000652 5 17 1 3.7786 1 1 1 H25 bmse000652 5 17 2 63.8283 1 1 1 C2 bmse000652 5 17 2 63.8283 1 1 1 C3 bmse000652 5 17 2 63.8283 1 1 1 C1 bmse000652 5 stop_ save_