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_