data_bmse000649 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000649 _Entry.Title atropine _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/BMSE000649 _Entry.BMRB_internal_directory_name atropine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000649 2 Mark Anderson E. bmse000649 3 John Markley L. bmse000649 4 Ravi Rapolu ? bmse000649 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 bmse000649 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000649 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 17 bmse000649 '1H chemical shifts' 22 bmse000649 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _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' bmse000649 2 . . 2010-04-20 2009-11-03 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000649 3 . . 2010-11-12 2009-11-03 update BMRB 'Reset sweep widths to those found in parameter files' bmse000649 4 . . 2010-11-12 2009-11-03 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000649 5 . . 2010-11-30 2009-11-03 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000649 6 . . 2011-01-31 2009-11-03 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000649 7 . . 2011-03-04 2009-11-03 update BMRB 'Fixed peak list ID issue' bmse000649 8 . . 2011-04-04 2009-11-03 update BMRB 'Added Provenance tag to chem_comp' bmse000649 9 . . 2011-04-11 2009-11-03 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000649 10 . . 2011-09-09 2009-11-03 update BMRB 'Brought up to date with latest Dictionary' bmse000649 11 . . 2011-12-14 2009-11-03 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000649 12 . . 2012-09-13 2009-11-03 update BMRB 'Added PubChem SID 111677788 to database loop' bmse000649 13 . . 2012-10-17 2009-11-03 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000649 14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000649 15 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000649 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000649 _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. bmse000649 1 2 T. Barrett T. ? bmse000649 1 3 D. Benson D. A. bmse000649 1 4 S. Bryant S. H. bmse000649 1 5 K. Canese K. ? bmse000649 1 6 V. Chetvenin V. ? bmse000649 1 7 D. Church D. M. bmse000649 1 8 M. DiCuccio M. ? bmse000649 1 9 R. Edgar R. ? bmse000649 1 10 S. Federhen S. ? bmse000649 1 11 L. Geer L. Y. bmse000649 1 12 W. Helmberg W. ? bmse000649 1 13 Y. Kapustin Y. ? bmse000649 1 14 D. Kenton D. L. bmse000649 1 15 O. Khovayko O. ? bmse000649 1 16 D. Lipman D. J. bmse000649 1 17 T. Madden T. L. bmse000649 1 18 D. Maglott D. R. bmse000649 1 19 J. Ostell J. ? bmse000649 1 20 K. Pruitt K. D. bmse000649 1 21 G. Schuler G. D. bmse000649 1 22 L. Schriml L. M. bmse000649 1 23 E. Sequeira E. ? bmse000649 1 24 S. Sherry S. T. bmse000649 1 25 K. Sirotkin K. ? bmse000649 1 26 A. Souvorov A. ? bmse000649 1 27 G. Starchenko G. ? bmse000649 1 28 T. Suzek T. O. bmse000649 1 29 R. Tatusov R. ? bmse000649 1 30 T. Tatusova T. A. bmse000649 1 31 L. Bagner L. ? bmse000649 1 32 E. Yaschenko E. ? bmse000649 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000649 _Assembly.ID 1 _Assembly.Name atropine _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 atropine 1 $atropine yes native no no bmse000649 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_atropine _Entity.Sf_category entity _Entity.Sf_framecode atropine _Entity.Entry_ID bmse000649 _Entity.ID 1 _Entity.Name atropine _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 bmse000649 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 bmse000649 _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 $atropine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000649 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 bmse000649 _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 $atropine 'chemical synthesis' bmse000649 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 bmse000649 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name atropine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000649 _Chem_comp.InChI_code InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C17 H23 N O3' _Chem_comp.Formula_weight 289.36942 _Chem_comp.Formula_mono_iso_wt_nat 289.1677936098 _Chem_comp.Formula_mono_iso_wt_13C 306.2248258524 _Chem_comp.Formula_mono_iso_wt_15N 290.164828503 _Chem_comp.Formula_mono_iso_wt_13C_15N 307.2218607456 _Chem_comp.Image_file_name bmse000649.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000649.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 'tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate' synonym bmse000649 1 Atropin synonym bmse000649 1 dl-Hyoscyamine synonym bmse000649 1 '[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate' synonym bmse000649 1 '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate' synonym bmse000649 1 'tropine tropate' synonym bmse000649 1 (+-)-hyoscyamine synonym bmse000649 1 (+-)-atropine synonym bmse000649 1 '(+,-)-tropyl tropate' synonym bmse000649 1 Atropine synonym bmse000649 1 '8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate' synonym bmse000649 1 atropina synonym bmse000649 1 'Tropine tropate' synonym bmse000649 1 'endo-(+/-)-alpha-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester' synonym bmse000649 1 Atropen synonym bmse000649 1 Hyoscyamine synonym bmse000649 1 dl-tropyltropate synonym bmse000649 1 '8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate' synonym bmse000649 1 '(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate' synonym bmse000649 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/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16? ; INCHI na na bmse000649 1 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m0/s1 INCHI ALATIS 3.003 bmse000649 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 '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate' PUBCHEM_IUPAC_NAME bmse000649 1 '3-hydroxy-2-phenyl-propionic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000649 1 '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate' PUBCHEM_IUPAC_OPENEYE_NAME bmse000649 1 '3-hydroxy-2-phenylpropanoic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester' PUBCHEM_IUPAC_CAS_NAME bmse000649 1 '[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000649 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 bmse000649 1 isomeric CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 bmse000649 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 O21 O 6.3301 -1.0155 1 bmse000649 1 O20 O 5.4641 0.4845 2 bmse000649 1 O19 O 3.7321 -2.5155 3 bmse000649 1 N18 N 9.1671 2.2695 4 bmse000649 1 C14 C 9.6449 0.3209 5 bmse000649 1 C13 C 9.9037 1.2869 6 bmse000649 1 C8 C 11.4768 -0.4379 7 bmse000649 1 C7 C 11.7356 0.5280 8 bmse000649 1 C10 C 8.1097 -0.9222 9 bmse000649 1 C9 C 7.3007 0.4790 10 bmse000649 1 C15 C 7.1962 -0.5155 11 bmse000649 1 C1 C 8.6671 3.1355 12 bmse000649 1 C17 C 5.4641 -0.5155 13 bmse000649 1 C16 C 4.5981 -1.0155 14 bmse000649 1 C12 C 3.7321 -0.5155 15 bmse000649 1 C11 C 4.5981 -2.0155 16 bmse000649 1 C5 C 2.8660 -1.0155 17 bmse000649 1 C6 C 3.7321 0.4845 18 bmse000649 1 C3 C 2.0000 -0.5155 19 bmse000649 1 C4 C 2.8660 0.9845 20 bmse000649 1 C2 C 2.0000 0.4845 21 bmse000649 1 H41 H 9.4249 -0.5001 22 bmse000649 1 H40 H 10.1237 2.1079 23 bmse000649 1 H32 H 11.2648 -1.0205 24 bmse000649 1 H33 H 12.0681 -0.6243 25 bmse000649 1 H30 H 12.3269 0.3416 26 bmse000649 1 H31 H 11.9477 1.1106 27 bmse000649 1 H36 H 7.7720 -1.4422 28 bmse000649 1 H37 H 8.5704 -1.3371 29 bmse000649 1 H34 H 7.1984 1.0905 30 bmse000649 1 H35 H 6.6810 0.4601 31 bmse000649 1 H42 H 6.6762 -0.1778 32 bmse000649 1 H23 H 9.2040 3.4455 33 bmse000649 1 H24 H 8.3571 3.6724 34 bmse000649 1 H22 H 8.1301 2.8255 35 bmse000649 1 H43 H 5.1350 -1.3255 36 bmse000649 1 H38 H 4.8101 -2.5981 37 bmse000649 1 H39 H 5.2087 -1.9078 38 bmse000649 1 H28 H 2.8660 -1.6355 39 bmse000649 1 H29 H 4.2690 0.7945 40 bmse000649 1 H44 H 3.7321 -3.1355 41 bmse000649 1 H26 H 1.4631 -0.8255 42 bmse000649 1 H27 H 2.8660 1.6045 43 bmse000649 1 H25 H 1.4631 0.7945 44 bmse000649 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O21 O1 BMRB bmse000649 1 O20 O2 BMRB bmse000649 1 O19 O3 BMRB bmse000649 1 N18 N4 BMRB bmse000649 1 C14 C5 BMRB bmse000649 1 C13 C6 BMRB bmse000649 1 C8 C7 BMRB bmse000649 1 C7 C8 BMRB bmse000649 1 C10 C9 BMRB bmse000649 1 C9 C10 BMRB bmse000649 1 C15 C11 BMRB bmse000649 1 C1 C12 BMRB bmse000649 1 C17 C13 BMRB bmse000649 1 C16 C14 BMRB bmse000649 1 C12 C15 BMRB bmse000649 1 C11 C16 BMRB bmse000649 1 C5 C17 BMRB bmse000649 1 C6 C18 BMRB bmse000649 1 C3 C19 BMRB bmse000649 1 C4 C20 BMRB bmse000649 1 C2 C21 BMRB bmse000649 1 H41 H22 BMRB bmse000649 1 H40 H23 BMRB bmse000649 1 H32 H24 BMRB bmse000649 1 H33 H25 BMRB bmse000649 1 H30 H26 BMRB bmse000649 1 H31 H27 BMRB bmse000649 1 H36 H28 BMRB bmse000649 1 H37 H29 BMRB bmse000649 1 H34 H30 BMRB bmse000649 1 H35 H31 BMRB bmse000649 1 H42 H32 BMRB bmse000649 1 H23 H33 BMRB bmse000649 1 H24 H34 BMRB bmse000649 1 H22 H35 BMRB bmse000649 1 H43 H36 BMRB bmse000649 1 H38 H37 BMRB bmse000649 1 H39 H38 BMRB bmse000649 1 H28 H39 BMRB bmse000649 1 H29 H40 BMRB bmse000649 1 H44 H41 BMRB bmse000649 1 H26 H42 BMRB bmse000649 1 H27 H43 BMRB bmse000649 1 H25 H44 BMRB bmse000649 1 O21 O21 ALATIS bmse000649 1 O20 O20 ALATIS bmse000649 1 O19 O19 ALATIS bmse000649 1 N18 N18 ALATIS bmse000649 1 C14 C14 ALATIS bmse000649 1 C13 C13 ALATIS bmse000649 1 C8 C8 ALATIS bmse000649 1 C7 C7 ALATIS bmse000649 1 C10 C10 ALATIS bmse000649 1 C9 C9 ALATIS bmse000649 1 C15 C15 ALATIS bmse000649 1 C1 C1 ALATIS bmse000649 1 C17 C17 ALATIS bmse000649 1 C16 C16 ALATIS bmse000649 1 C12 C12 ALATIS bmse000649 1 C11 C11 ALATIS bmse000649 1 C5 C5 ALATIS bmse000649 1 C6 C6 ALATIS bmse000649 1 C3 C3 ALATIS bmse000649 1 C4 C4 ALATIS bmse000649 1 C2 C2 ALATIS bmse000649 1 H41 H41 ALATIS bmse000649 1 H40 H40 ALATIS bmse000649 1 H32 H32 ALATIS bmse000649 1 H33 H33 ALATIS bmse000649 1 H30 H30 ALATIS bmse000649 1 H31 H31 ALATIS bmse000649 1 H36 H36 ALATIS bmse000649 1 H37 H37 ALATIS bmse000649 1 H34 H34 ALATIS bmse000649 1 H35 H35 ALATIS bmse000649 1 H42 H42 ALATIS bmse000649 1 H23 H23 ALATIS bmse000649 1 H24 H24 ALATIS bmse000649 1 H22 H22 ALATIS bmse000649 1 H43 H43 ALATIS bmse000649 1 H38 H38 ALATIS bmse000649 1 H39 H39 ALATIS bmse000649 1 H28 H28 ALATIS bmse000649 1 H29 H29 ALATIS bmse000649 1 H44 H44 ALATIS bmse000649 1 H26 H26 ALATIS bmse000649 1 H27 H27 ALATIS bmse000649 1 H25 H25 ALATIS bmse000649 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 O21 C15 bmse000649 1 2 covalent SING O21 C17 bmse000649 1 3 covalent DOUB O20 C17 bmse000649 1 4 covalent SING O19 C11 bmse000649 1 5 covalent SING O19 H44 bmse000649 1 6 covalent SING N18 C14 bmse000649 1 7 covalent SING N18 C13 bmse000649 1 8 covalent SING N18 C1 bmse000649 1 9 covalent SING C14 C8 bmse000649 1 10 covalent SING C14 C10 bmse000649 1 11 covalent SING C14 H41 bmse000649 1 12 covalent SING C13 C7 bmse000649 1 13 covalent SING C13 C9 bmse000649 1 14 covalent SING C13 H40 bmse000649 1 15 covalent SING C8 C7 bmse000649 1 16 covalent SING C8 H32 bmse000649 1 17 covalent SING C8 H33 bmse000649 1 18 covalent SING C7 H30 bmse000649 1 19 covalent SING C7 H31 bmse000649 1 20 covalent SING C10 C15 bmse000649 1 21 covalent SING C10 H36 bmse000649 1 22 covalent SING C10 H37 bmse000649 1 23 covalent SING C9 C15 bmse000649 1 24 covalent SING C9 H34 bmse000649 1 25 covalent SING C9 H35 bmse000649 1 26 covalent SING C15 H42 bmse000649 1 27 covalent SING C1 H23 bmse000649 1 28 covalent SING C1 H24 bmse000649 1 29 covalent SING C1 H22 bmse000649 1 30 covalent SING C17 C16 bmse000649 1 31 covalent SING C16 C12 bmse000649 1 32 covalent SING C16 C11 bmse000649 1 33 covalent SING C16 H43 bmse000649 1 34 covalent DOUB C12 C5 bmse000649 1 35 covalent SING C12 C6 bmse000649 1 36 covalent SING C11 H38 bmse000649 1 37 covalent SING C11 H39 bmse000649 1 38 covalent SING C5 C3 bmse000649 1 39 covalent SING C5 H28 bmse000649 1 40 covalent DOUB C6 C4 bmse000649 1 41 covalent SING C6 H29 bmse000649 1 42 covalent DOUB C3 C2 bmse000649 1 43 covalent SING C3 H26 bmse000649 1 44 covalent SING C4 C2 bmse000649 1 45 covalent SING C4 H27 bmse000649 1 46 covalent SING C2 H25 bmse000649 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 111677788 sid atropine 'matching entry' bmse000649 1 no PubChem 174174 cid atropine 'matching entry' bmse000649 1 no PubChem 56313665 sid atropine 'matching entry' bmse000649 1 no PubChem 46476231 sid atropine 'matching entry' bmse000649 1 no PubChem 24890401 sid atropine 'matching entry' bmse000649 1 no PubChem 4651 sid atropine 'matching entry' bmse000649 1 no PubChem 8144950 sid atropine 'matching entry' bmse000649 1 no PubChem 7847181 sid atropine 'matching entry' bmse000649 1 no 'CAS Registry' 51-55-8 'registry number' atropine 'matching entry' bmse000649 1 no Sigma-Aldrich A0132_SIGMA ? atropine 'matching entry' bmse000649 1 no ChEBI CHEBI:16684 ? atropine 'matching entry' bmse000649 1 no 'EPA DSSTox' 48639 ? atropine 'matching entry' bmse000649 1 no ChemSpider 19951946 ? atropine 'matching entry' bmse000649 1 no KEGG D00113 'compound ID' atropine 'matching entry' bmse000649 1 yes MMCD cq_00971 ? atropine 'matching entry' bmse000649 1 yes MDL MFCD00022622 ? atropine 'matching entry' bmse000649 1 no PDB OIN 'Chemical Component' atropine 'matching entry' bmse000649 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 bmse000649 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000649 _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 atropine 'natural abundance' 1 $atropine Solute 100 mM sigma atropine n/a bmse000649 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000649 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000649 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000649 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000649 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 bmse000649 _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 bmse000649 1 temperature 298 K bmse000649 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000649 _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' bmse000649 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000649 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000649 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000649 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000649 2 Processing bmse000649 2 'Data analysis' bmse000649 2 'Peak picking' bmse000649 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000649 _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' bmse000649 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000649 3 'Peak picking' bmse000649 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000649 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000649 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000649 4 'Peak picking' bmse000649 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 bmse000649 _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 bmse000649 _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 bmse000649 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000649 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000649 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000649 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000649 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000649 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000649 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000649 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' bmse000649 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000649 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000649 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000649 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000649 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000649 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000649 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000649 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000649 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000649 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000649 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000649 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000649 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000649 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000649 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000649 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 bmse000649 _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 bmse000649 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000649 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 bmse000649 _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 bmse000649 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000649 1 3 '1D 13C' 1 $sample_1 bmse000649 1 4 '1D DEPT90' 1 $sample_1 bmse000649 1 5 '1D DEPT135' 1 $sample_1 bmse000649 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000649 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000649 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000649 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 bmse000649 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.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C14 C 13 64.850 4 C5 bmse000649 1 2 1 1 1 C13 C 13 64.737 4 C6 bmse000649 1 3 1 1 1 C8 C 13 25.870 4 C7 bmse000649 1 4 1 1 1 C7 C 13 25.611 4 C8 bmse000649 1 5 1 1 1 C10 C 13 37.036 4 C9 bmse000649 1 6 1 1 1 C9 C 13 36.877 4 C10 bmse000649 1 7 1 1 1 C15 C 13 68.242 1 C11 bmse000649 1 8 1 1 1 C1 C 13 41.176 1 C12 bmse000649 1 9 1 1 1 C17 C 13 175.799 1 C13 bmse000649 1 10 1 1 1 C16 C 13 56.265 1 C14 bmse000649 1 11 1 1 1 C12 C 13 137.868 1 C15 bmse000649 1 12 1 1 1 C11 C 13 64.839 1 C16 bmse000649 1 13 1 1 1 C5 C 13 131.869 1 C17 bmse000649 1 14 1 1 1 C6 C 13 130.962 1 C18 bmse000649 1 15 1 1 1 C3 C 13 130.888 1 C19 bmse000649 1 16 1 1 1 C4 C 13 131.869 1 C20 bmse000649 1 17 1 1 1 C2 C 13 130.962 1 C21 bmse000649 1 18 1 1 1 H41 H 1 3.826 4 H22 bmse000649 1 19 1 1 1 H40 H 1 3.710 4 H23 bmse000649 1 20 1 1 1 H32 H 1 2.126 4 H24 bmse000649 1 21 1 1 1 H33 H 1 1.965 4 H25 bmse000649 1 22 1 1 1 H30 H 1 1.562 4 H26 bmse000649 1 23 1 1 1 H31 H 1 2.126 4 H27 bmse000649 1 24 1 1 1 H36 H 1 2.339 4 H28 bmse000649 1 25 1 1 1 H37 H 1 2.126 4 H29 bmse000649 1 26 1 1 1 H34 H 1 1.965 4 H30 bmse000649 1 27 1 1 1 H35 H 1 2.339 4 H31 bmse000649 1 28 1 1 1 H42 H 1 5.061 1 H32 bmse000649 1 29 1 1 1 H23 H 1 2.692 1 H33 bmse000649 1 30 1 1 1 H24 H 1 2.692 1 H34 bmse000649 1 31 1 1 1 H22 H 1 2.692 1 H35 bmse000649 1 32 1 1 1 H43 H 1 3.968 4 H36 bmse000649 1 33 1 1 1 H38 H 1 4.194 4 H37 bmse000649 1 34 1 1 1 H39 H 1 3.968 4 H38 bmse000649 1 35 1 1 1 H28 H 1 7.408 4 H39 bmse000649 1 36 1 1 1 H29 H 1 7.408 4 H40 bmse000649 1 37 1 1 1 H26 H 1 7.408 4 H42 bmse000649 1 38 1 1 1 H27 H 1 7.408 4 H43 bmse000649 1 39 1 1 1 H25 H 1 7.408 4 H44 bmse000649 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 bmse000649 1 1 2 bmse000649 1 2 3 bmse000649 1 2 4 bmse000649 1 3 5 bmse000649 1 3 6 bmse000649 1 4 13 bmse000649 1 4 14 bmse000649 1 4 15 bmse000649 1 4 16 bmse000649 1 4 17 bmse000649 1 5 18 bmse000649 1 5 19 bmse000649 1 6 20 bmse000649 1 6 21 bmse000649 1 6 22 bmse000649 1 6 23 bmse000649 1 7 24 bmse000649 1 7 25 bmse000649 1 7 26 bmse000649 1 7 27 bmse000649 1 8 33 bmse000649 1 8 34 bmse000649 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 bmse000649 _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 bmse000649 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 bmse000649 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000649 1 2 bmse000649 1 3 bmse000649 1 4 bmse000649 1 5 bmse000649 1 6 bmse000649 1 7 bmse000649 1 8 bmse000649 1 9 bmse000649 1 10 bmse000649 1 11 bmse000649 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 5 integration bmse000649 1 2 1 integration bmse000649 1 3 1 integration bmse000649 1 4 2 integration bmse000649 1 5 1 integration bmse000649 1 6 1 integration bmse000649 1 7 3 integration bmse000649 1 8 3 integration bmse000649 1 9 3 integration bmse000649 1 10 2 integration bmse000649 1 11 1 integration bmse000649 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 7.408 m bmse000649 1 2 1 5.061 t bmse000649 1 3 1 4.194 q bmse000649 1 4 1 3.968 m bmse000649 1 5 1 3.826 s bmse000649 1 6 1 3.71 m bmse000649 1 7 1 2.694 s bmse000649 1 8 1 2.339 m bmse000649 1 9 1 2.126 m bmse000649 1 10 1 1.965 m bmse000649 1 11 1 1.562 m bmse000649 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 7.408 1 1 1 H28 bmse000649 1 1 1 7.408 1 1 1 H29 bmse000649 1 1 1 7.408 1 1 1 H26 bmse000649 1 1 1 7.408 1 1 1 H27 bmse000649 1 1 1 7.408 1 1 1 H25 bmse000649 1 2 1 5.061 1 1 1 H42 bmse000649 1 3 1 4.194 1 1 1 H38 bmse000649 1 3 1 4.194 1 1 1 H39 bmse000649 1 4 1 3.968 1 1 1 H38 bmse000649 1 4 1 3.968 1 1 1 H39 bmse000649 1 4 1 3.968 1 1 1 H43 bmse000649 1 5 1 3.826 1 1 1 H41 bmse000649 1 5 1 3.826 1 1 1 H40 bmse000649 1 6 1 3.71 1 1 1 H41 bmse000649 1 6 1 3.71 1 1 1 H40 bmse000649 1 7 1 2.694 1 1 1 H23 bmse000649 1 7 1 2.694 1 1 1 H24 bmse000649 1 7 1 2.694 1 1 1 H22 bmse000649 1 8 1 2.339 1 1 1 H36 bmse000649 1 8 1 2.339 1 1 1 H37 bmse000649 1 8 1 2.339 1 1 1 H34 bmse000649 1 8 1 2.339 1 1 1 H35 bmse000649 1 9 1 2.126 1 1 1 H32 bmse000649 1 9 1 2.126 1 1 1 H33 bmse000649 1 9 1 2.126 1 1 1 H30 bmse000649 1 9 1 2.126 1 1 1 H31 bmse000649 1 9 1 2.126 1 1 1 H36 bmse000649 1 9 1 2.126 1 1 1 H37 bmse000649 1 9 1 2.126 1 1 1 H34 bmse000649 1 9 1 2.126 1 1 1 H35 bmse000649 1 10 1 1.965 1 1 1 H32 bmse000649 1 10 1 1.965 1 1 1 H33 bmse000649 1 10 1 1.965 1 1 1 H30 bmse000649 1 10 1 1.965 1 1 1 H31 bmse000649 1 10 1 1.965 1 1 1 H36 bmse000649 1 10 1 1.965 1 1 1 H37 bmse000649 1 10 1 1.965 1 1 1 H34 bmse000649 1 10 1 1.965 1 1 1 H35 bmse000649 1 11 1 1.562 1 1 1 H32 bmse000649 1 11 1 1.562 1 1 1 H33 bmse000649 1 11 1 1.562 1 1 1 H30 bmse000649 1 11 1 1.562 1 1 1 H31 bmse000649 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000649 1 2 bmse000649 1 3 bmse000649 1 4 bmse000649 1 5 bmse000649 1 6 bmse000649 1 7 bmse000649 1 8 bmse000649 1 9 bmse000649 1 10 bmse000649 1 11 bmse000649 1 12 bmse000649 1 13 bmse000649 1 14 bmse000649 1 15 bmse000649 1 16 bmse000649 1 17 bmse000649 1 18 bmse000649 1 19 bmse000649 1 20 bmse000649 1 21 bmse000649 1 22 bmse000649 1 23 bmse000649 1 24 bmse000649 1 25 bmse000649 1 26 bmse000649 1 27 bmse000649 1 28 bmse000649 1 29 bmse000649 1 30 bmse000649 1 31 bmse000649 1 32 bmse000649 1 33 bmse000649 1 34 bmse000649 1 35 bmse000649 1 36 bmse000649 1 37 bmse000649 1 38 bmse000649 1 39 bmse000649 1 40 bmse000649 1 41 bmse000649 1 42 bmse000649 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 7.027 Height bmse000649 1 2 19.293 Height bmse000649 1 3 20.771 Height bmse000649 1 4 12.533 Height bmse000649 1 5 42.818 Height bmse000649 1 6 22.923 Height bmse000649 1 7 11.192 Height bmse000649 1 8 6.091 Height bmse000649 1 9 7.959 Height bmse000649 1 10 11.868 Height bmse000649 1 11 10.684 Height bmse000649 1 12 10.457 Height bmse000649 1 13 7.310 Height bmse000649 1 14 13.251 Height bmse000649 1 15 12.483 Height bmse000649 1 16 14.746 Height bmse000649 1 17 10.797 Height bmse000649 1 18 6.998 Height bmse000649 1 19 10.556 Height bmse000649 1 20 9.013 Height bmse000649 1 21 8.690 Height bmse000649 1 22 8.919 Height bmse000649 1 23 101.077 Height bmse000649 1 24 6.832 Height bmse000649 1 25 8.653 Height bmse000649 1 26 6.663 Height bmse000649 1 27 7.930 Height bmse000649 1 28 18.723 Height bmse000649 1 29 17.158 Height bmse000649 1 30 18.989 Height bmse000649 1 31 2.448 Height bmse000649 1 32 3.537 Height bmse000649 1 33 5.171 Height bmse000649 1 34 5.407 Height bmse000649 1 35 12.390 Height bmse000649 1 36 9.592 Height bmse000649 1 37 4.430 Height bmse000649 1 38 6.301 Height bmse000649 1 39 7.456 Height bmse000649 1 40 4.638 Height bmse000649 1 41 3.970 Height bmse000649 1 42 3.120 Height bmse000649 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 7.454 bmse000649 1 2 1 7.440 bmse000649 1 3 1 7.426 bmse000649 1 4 1 7.402 bmse000649 1 5 1 7.390 bmse000649 1 6 1 7.374 bmse000649 1 7 1 5.061 bmse000649 1 8 1 5.052 bmse000649 1 9 1 4.211 bmse000649 1 10 1 4.195 bmse000649 1 11 1 4.190 bmse000649 1 12 1 4.175 bmse000649 1 13 1 4.005 bmse000649 1 14 1 3.992 bmse000649 1 15 1 3.978 bmse000649 1 16 1 3.965 bmse000649 1 17 1 3.944 bmse000649 1 18 1 3.931 bmse000649 1 19 1 3.826 bmse000649 1 20 1 3.717 bmse000649 1 21 1 3.709 bmse000649 1 22 1 3.703 bmse000649 1 23 1 2.694 bmse000649 1 24 1 2.386 bmse000649 1 25 1 2.352 bmse000649 1 26 1 2.317 bmse000649 1 27 1 2.284 bmse000649 1 28 1 2.140 bmse000649 1 29 1 2.121 bmse000649 1 30 1 2.108 bmse000649 1 31 1 2.026 bmse000649 1 32 1 2.012 bmse000649 1 33 1 1.999 bmse000649 1 34 1 1.985 bmse000649 1 35 1 1.949 bmse000649 1 36 1 1.915 bmse000649 1 37 1 1.590 bmse000649 1 38 1 1.577 bmse000649 1 39 1 1.561 bmse000649 1 40 1 1.551 bmse000649 1 41 1 1.543 bmse000649 1 42 1 1.533 bmse000649 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 bmse000649 _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 bmse000649 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 bmse000649 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000649 2 2 bmse000649 2 3 bmse000649 2 4 bmse000649 2 5 bmse000649 2 6 bmse000649 2 7 bmse000649 2 8 bmse000649 2 9 bmse000649 2 10 bmse000649 2 11 bmse000649 2 12 bmse000649 2 13 bmse000649 2 14 bmse000649 2 15 bmse000649 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 1 175.7993 s bmse000649 2 2 1 137.8684 s bmse000649 2 3 1 131.8689 s bmse000649 2 4 1 130.9623 s bmse000649 2 5 1 130.8876 s bmse000649 2 6 1 68.2421 s bmse000649 2 7 1 64.8497 s bmse000649 2 8 1 64.8393 s bmse000649 2 9 1 64.7365 s bmse000649 2 10 1 56.2645 s bmse000649 2 11 1 41.1761 s bmse000649 2 12 1 37.036 s bmse000649 2 13 1 36.8773 s bmse000649 2 14 1 25.8701 s bmse000649 2 15 1 25.6113 s bmse000649 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 1 175.7993 1 1 1 C17 bmse000649 2 2 1 137.8684 1 1 1 C12 bmse000649 2 3 1 131.8689 1 1 1 C5 bmse000649 2 3 1 131.8689 1 1 1 C6 bmse000649 2 3 1 131.8689 1 1 1 C3 bmse000649 2 3 1 131.8689 1 1 1 C4 bmse000649 2 3 1 131.8689 1 1 1 C2 bmse000649 2 4 1 130.9623 1 1 1 C5 bmse000649 2 4 1 130.9623 1 1 1 C6 bmse000649 2 4 1 130.9623 1 1 1 C3 bmse000649 2 4 1 130.9623 1 1 1 C4 bmse000649 2 4 1 130.9623 1 1 1 C2 bmse000649 2 5 1 130.8876 1 1 1 C5 bmse000649 2 5 1 130.8876 1 1 1 C6 bmse000649 2 5 1 130.8876 1 1 1 C3 bmse000649 2 5 1 130.8876 1 1 1 C4 bmse000649 2 5 1 130.8876 1 1 1 C2 bmse000649 2 6 1 68.2421 1 1 1 C15 bmse000649 2 7 1 64.8497 1 1 1 C14 bmse000649 2 7 1 64.8497 1 1 1 C13 bmse000649 2 8 1 64.8393 1 1 1 C11 bmse000649 2 9 1 64.7365 1 1 1 C14 bmse000649 2 9 1 64.7365 1 1 1 C13 bmse000649 2 10 1 56.2645 1 1 1 C16 bmse000649 2 11 1 41.1761 1 1 1 C1 bmse000649 2 12 1 37.036 1 1 1 C10 bmse000649 2 12 1 37.036 1 1 1 C9 bmse000649 2 13 1 36.8773 1 1 1 C10 bmse000649 2 13 1 36.8773 1 1 1 C9 bmse000649 2 14 1 25.8701 1 1 1 C8 bmse000649 2 14 1 25.8701 1 1 1 C7 bmse000649 2 15 1 25.6113 1 1 1 C8 bmse000649 2 15 1 25.6113 1 1 1 C7 bmse000649 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000649 2 2 bmse000649 2 3 bmse000649 2 4 bmse000649 2 5 bmse000649 2 6 bmse000649 2 7 bmse000649 2 8 bmse000649 2 9 bmse000649 2 10 bmse000649 2 11 bmse000649 2 12 bmse000649 2 13 bmse000649 2 14 bmse000649 2 15 bmse000649 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 29.331 Height bmse000649 2 2 31.817 Height bmse000649 2 3 107.490 Height bmse000649 2 4 81.995 Height bmse000649 2 5 53.060 Height bmse000649 2 6 50.268 Height bmse000649 2 7 73.779 Height bmse000649 2 8 57.896 Height bmse000649 2 9 56.895 Height bmse000649 2 10 58.666 Height bmse000649 2 11 58.898 Height bmse000649 2 12 49.175 Height bmse000649 2 13 50.397 Height bmse000649 2 14 49.438 Height bmse000649 2 15 48.420 Height bmse000649 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 1 175.824 bmse000649 2 2 1 137.888 bmse000649 2 3 1 131.892 bmse000649 2 4 1 130.983 bmse000649 2 5 1 130.906 bmse000649 2 6 1 68.256 bmse000649 2 7 1 64.870 bmse000649 2 8 1 64.851 bmse000649 2 9 1 64.752 bmse000649 2 10 1 56.284 bmse000649 2 11 1 41.196 bmse000649 2 12 1 37.055 bmse000649 2 13 1 36.895 bmse000649 2 14 1 25.889 bmse000649 2 15 1 25.629 bmse000649 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 bmse000649 _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 bmse000649 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 bmse000649 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000649 3 2 bmse000649 3 3 bmse000649 3 4 bmse000649 3 5 bmse000649 3 6 bmse000649 3 7 bmse000649 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 1 131.869 s bmse000649 3 2 1 130.9615 s bmse000649 3 3 1 130.8885 s bmse000649 3 4 1 68.2424 s bmse000649 3 5 1 64.8524 s bmse000649 3 6 1 64.7369 s bmse000649 3 7 1 56.2615 s bmse000649 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 1 131.869 1 1 1 C5 bmse000649 3 1 1 131.869 1 1 1 C6 bmse000649 3 1 1 131.869 1 1 1 C3 bmse000649 3 1 1 131.869 1 1 1 C4 bmse000649 3 1 1 131.869 1 1 1 C2 bmse000649 3 2 1 130.9615 1 1 1 C5 bmse000649 3 2 1 130.9615 1 1 1 C6 bmse000649 3 2 1 130.9615 1 1 1 C3 bmse000649 3 2 1 130.9615 1 1 1 C4 bmse000649 3 2 1 130.9615 1 1 1 C2 bmse000649 3 3 1 130.8885 1 1 1 C5 bmse000649 3 3 1 130.8885 1 1 1 C6 bmse000649 3 3 1 130.8885 1 1 1 C3 bmse000649 3 3 1 130.8885 1 1 1 C4 bmse000649 3 3 1 130.8885 1 1 1 C2 bmse000649 3 4 1 68.2424 1 1 1 C15 bmse000649 3 5 1 64.8524 1 1 1 C14 bmse000649 3 5 1 64.8524 1 1 1 C13 bmse000649 3 6 1 64.7369 1 1 1 C14 bmse000649 3 6 1 64.7369 1 1 1 C13 bmse000649 3 7 1 56.2615 1 1 1 C16 bmse000649 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 bmse000649 _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 bmse000649 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 bmse000649 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000649 4 2 bmse000649 4 3 bmse000649 4 4 bmse000649 4 5 bmse000649 4 6 bmse000649 4 7 bmse000649 4 8 bmse000649 4 9 bmse000649 4 10 bmse000649 4 11 bmse000649 4 12 bmse000649 4 13 bmse000649 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 131.8702 positive s bmse000649 4 2 1 130.9629 positive s bmse000649 4 3 1 130.8899 positive s bmse000649 4 4 1 68.2437 positive s bmse000649 4 5 1 64.855 positive s bmse000649 4 6 1 64.8369 negative s bmse000649 4 7 1 64.7381 positive s bmse000649 4 8 1 56.2625 positive s bmse000649 4 9 1 41.1739 positive s bmse000649 4 10 1 37.0369 negative s bmse000649 4 11 1 36.8789 negative s bmse000649 4 12 1 25.8684 negative s bmse000649 4 13 1 25.6133 negative s bmse000649 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 1 131.8702 1 1 1 C5 bmse000649 4 1 1 131.8702 1 1 1 C6 bmse000649 4 1 1 131.8702 1 1 1 C3 bmse000649 4 1 1 131.8702 1 1 1 C4 bmse000649 4 1 1 131.8702 1 1 1 C2 bmse000649 4 2 1 130.9629 1 1 1 C5 bmse000649 4 2 1 130.9629 1 1 1 C6 bmse000649 4 2 1 130.9629 1 1 1 C3 bmse000649 4 2 1 130.9629 1 1 1 C4 bmse000649 4 2 1 130.9629 1 1 1 C2 bmse000649 4 3 1 130.8899 1 1 1 C5 bmse000649 4 3 1 130.8899 1 1 1 C6 bmse000649 4 3 1 130.8899 1 1 1 C3 bmse000649 4 3 1 130.8899 1 1 1 C4 bmse000649 4 3 1 130.8899 1 1 1 C2 bmse000649 4 4 1 68.2437 1 1 1 C15 bmse000649 4 5 1 64.855 1 1 1 C14 bmse000649 4 5 1 64.855 1 1 1 C13 bmse000649 4 6 1 64.8369 1 1 1 C11 bmse000649 4 7 1 64.7381 1 1 1 C14 bmse000649 4 7 1 64.7381 1 1 1 C13 bmse000649 4 8 1 56.2625 1 1 1 C16 bmse000649 4 9 1 41.1739 1 1 1 C1 bmse000649 4 10 1 37.0369 1 1 1 C10 bmse000649 4 10 1 37.0369 1 1 1 C9 bmse000649 4 11 1 36.8789 1 1 1 C10 bmse000649 4 11 1 36.8789 1 1 1 C9 bmse000649 4 12 1 25.8684 1 1 1 C8 bmse000649 4 12 1 25.8684 1 1 1 C7 bmse000649 4 13 1 25.6133 1 1 1 C8 bmse000649 4 13 1 25.6133 1 1 1 C7 bmse000649 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 bmse000649 _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 bmse000649 5 2 C 13 'Full C' 29664.5950108848 bmse000649 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 bmse000649 5 3 $software_3 bmse000649 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000649 5 2 bmse000649 5 3 bmse000649 5 4 bmse000649 5 5 bmse000649 5 6 bmse000649 5 7 bmse000649 5 8 bmse000649 5 9 bmse000649 5 10 bmse000649 5 11 bmse000649 5 12 bmse000649 5 13 bmse000649 5 14 bmse000649 5 15 bmse000649 5 16 bmse000649 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 7.4375 bmse000649 5 1 2 131.8795 bmse000649 5 2 1 7.3864 bmse000649 5 2 2 131.0251 bmse000649 5 3 1 7.3105 bmse000649 5 3 2 129.9078 bmse000649 5 4 1 5.058 bmse000649 5 4 2 68.2244 bmse000649 5 5 1 3.8266 bmse000649 5 5 2 64.8892 bmse000649 5 6 1 3.7086 bmse000649 5 6 2 64.7503 bmse000649 5 7 1 4.1938 bmse000649 5 7 2 64.8892 bmse000649 5 8 1 3.9502 bmse000649 5 8 2 64.8892 bmse000649 5 9 1 3.9896 bmse000649 5 9 2 56.3484 bmse000649 5 10 1 2.6924 bmse000649 5 10 2 41.3498 bmse000649 5 11 1 2.3482 bmse000649 5 11 2 37.1227 bmse000649 5 12 1 2.1286 bmse000649 5 12 2 37.1227 bmse000649 5 13 1 1.9314 bmse000649 5 13 2 37.0143 bmse000649 5 14 1 2.1249 bmse000649 5 14 2 25.8504 bmse000649 5 15 1 1.9872 bmse000649 5 15 2 25.742 bmse000649 5 16 1 1.5622 bmse000649 5 16 2 25.7318 bmse000649 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 7.4375 1 1 1 H28 bmse000649 5 1 1 7.4375 1 1 1 H29 bmse000649 5 1 1 7.4375 1 1 1 H26 bmse000649 5 1 1 7.4375 1 1 1 H27 bmse000649 5 1 1 7.4375 1 1 1 H25 bmse000649 5 1 2 131.8795 1 1 1 C5 bmse000649 5 1 2 131.8795 1 1 1 C6 bmse000649 5 1 2 131.8795 1 1 1 C3 bmse000649 5 1 2 131.8795 1 1 1 C4 bmse000649 5 1 2 131.8795 1 1 1 C2 bmse000649 5 2 1 7.3864 1 1 1 H28 bmse000649 5 2 1 7.3864 1 1 1 H29 bmse000649 5 2 1 7.3864 1 1 1 H26 bmse000649 5 2 1 7.3864 1 1 1 H27 bmse000649 5 2 1 7.3864 1 1 1 H25 bmse000649 5 2 2 131.0251 1 1 1 C5 bmse000649 5 2 2 131.0251 1 1 1 C6 bmse000649 5 2 2 131.0251 1 1 1 C3 bmse000649 5 2 2 131.0251 1 1 1 C4 bmse000649 5 2 2 131.0251 1 1 1 C2 bmse000649 5 3 1 7.3105 1 1 1 H28 bmse000649 5 3 1 7.3105 1 1 1 H29 bmse000649 5 3 1 7.3105 1 1 1 H26 bmse000649 5 3 1 7.3105 1 1 1 H27 bmse000649 5 3 1 7.3105 1 1 1 H25 bmse000649 5 3 2 129.9078 1 1 1 C5 bmse000649 5 3 2 129.9078 1 1 1 C6 bmse000649 5 3 2 129.9078 1 1 1 C3 bmse000649 5 3 2 129.9078 1 1 1 C4 bmse000649 5 3 2 129.9078 1 1 1 C2 bmse000649 5 4 1 5.058 1 1 1 H42 bmse000649 5 4 2 68.2244 1 1 1 C15 bmse000649 5 5 1 3.8266 1 1 1 H41 bmse000649 5 5 1 3.8266 1 1 1 H40 bmse000649 5 5 2 64.8892 1 1 1 C14 bmse000649 5 5 2 64.8892 1 1 1 C13 bmse000649 5 6 1 3.7086 1 1 1 H41 bmse000649 5 6 1 3.7086 1 1 1 H40 bmse000649 5 6 2 64.7503 1 1 1 C14 bmse000649 5 6 2 64.7503 1 1 1 C13 bmse000649 5 7 1 4.1938 1 1 1 H38 bmse000649 5 7 1 4.1938 1 1 1 H39 bmse000649 5 7 2 64.8892 1 1 1 C11 bmse000649 5 8 1 3.9502 1 1 1 H38 bmse000649 5 8 1 3.9502 1 1 1 H39 bmse000649 5 8 2 64.8892 1 1 1 C11 bmse000649 5 9 1 3.9896 1 1 1 H43 bmse000649 5 9 2 56.3484 1 1 1 C16 bmse000649 5 10 1 2.6924 1 1 1 H23 bmse000649 5 10 1 2.6924 1 1 1 H24 bmse000649 5 10 1 2.6924 1 1 1 H22 bmse000649 5 10 2 41.3498 1 1 1 C1 bmse000649 5 11 1 2.3482 1 1 1 H36 bmse000649 5 11 1 2.3482 1 1 1 H37 bmse000649 5 11 1 2.3482 1 1 1 H34 bmse000649 5 11 1 2.3482 1 1 1 H35 bmse000649 5 11 2 37.1227 1 1 1 C10 bmse000649 5 11 2 37.1227 1 1 1 C9 bmse000649 5 12 1 2.1286 1 1 1 H36 bmse000649 5 12 1 2.1286 1 1 1 H37 bmse000649 5 12 1 2.1286 1 1 1 H34 bmse000649 5 12 1 2.1286 1 1 1 H35 bmse000649 5 12 2 37.1227 1 1 1 C10 bmse000649 5 12 2 37.1227 1 1 1 C9 bmse000649 5 13 1 1.9314 1 1 1 H36 bmse000649 5 13 1 1.9314 1 1 1 H37 bmse000649 5 13 1 1.9314 1 1 1 H34 bmse000649 5 13 1 1.9314 1 1 1 H35 bmse000649 5 13 2 37.0143 1 1 1 C10 bmse000649 5 13 2 37.0143 1 1 1 C9 bmse000649 5 14 1 2.1249 1 1 1 H32 bmse000649 5 14 1 2.1249 1 1 1 H33 bmse000649 5 14 1 2.1249 1 1 1 H30 bmse000649 5 14 1 2.1249 1 1 1 H31 bmse000649 5 14 2 25.8504 1 1 1 C8 bmse000649 5 14 2 25.8504 1 1 1 C7 bmse000649 5 15 1 1.9872 1 1 1 H32 bmse000649 5 15 1 1.9872 1 1 1 H33 bmse000649 5 15 1 1.9872 1 1 1 H30 bmse000649 5 15 1 1.9872 1 1 1 H31 bmse000649 5 15 2 25.742 1 1 1 C8 bmse000649 5 15 2 25.742 1 1 1 C7 bmse000649 5 16 1 1.5622 1 1 1 H32 bmse000649 5 16 1 1.5622 1 1 1 H33 bmse000649 5 16 1 1.5622 1 1 1 H30 bmse000649 5 16 1 1.5622 1 1 1 H31 bmse000649 5 16 2 25.7318 1 1 1 C8 bmse000649 5 16 2 25.7318 1 1 1 C7 bmse000649 5 stop_ save_