data_bmse000510
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000510
_Entry.Title ergocalciferol
_Entry.Version_type update
_Entry.Submission_date 2008-08-04
_Entry.Accession_date 2008-08-04
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2008-08-04
_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/BMSE000510
_Entry.BMRB_internal_directory_name ergocalciferol
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Francisca Jofre ? bmse000510
2 Mark Anderson E. bmse000510
3 John Markley L. bmse000510
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 bmse000510
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000510
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 28 bmse000510
'1H chemical shifts' 43 bmse000510
'1H chemical shifts' 43 bmse000510
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 . . 2008-08-04 2008-08-04 original BMRB 'Original spectra from MMC' bmse000510
2 . . 2008-10-21 2008-08-04 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000510
3 . . 2008-10-21 2008-08-04 update BMRB 'Added assembly and entity information' bmse000510
4 . . 2008-10-28 2008-08-04 update BMRB 'added image and structure file paths' bmse000510
5 . . 2008-11-03 2008-08-04 update BMRB 'Altered tag names due to dictionary update' bmse000510
6 . . 2009-01-06 2008-08-04 update Author '13C transition lists, 1H transition lists, Assignments by Francisca Jofre' bmse000510
7 . . 2009-06-05 2008-08-04 update Author 'Updated data with new 13C reference' bmse000510
8 . . 2009-06-18 2008-08-04 update Author 'removed previous assignments,' bmse000510
9 . . 2009-06-18 2008-08-04 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000510
10 . . 2009-07-20 2008-08-04 update BMRB 'Updated the InChI string to match PubChem' bmse000510
11 . . 2010-02-12 2008-08-04 update Author 'updated peak lists and data because of new referencing' bmse000510
12 . . 2010-11-11 2008-08-04 update BMRB 'Reset sweep widths to those found in parameter files' bmse000510
13 . . 2010-11-30 2008-08-04 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000510
14 . . 2011-03-04 2008-08-04 update BMRB 'Fixed peak list ID issue' bmse000510
15 . . 2011-04-04 2008-08-04 update BMRB 'Added Provenance tag to chem_comp' bmse000510
16 . . 2011-04-11 2008-08-04 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000510
17 . . 2011-09-09 2008-08-04 update BMRB 'Brought up to date with latest Dictionary' bmse000510
18 . . 2011-09-21 2008-08-04 update BMRB 'Standardized Experiment_file data paths' bmse000510
19 . . 2011-09-21 2008-08-04 update BMRB 'Added base dir to data file path' bmse000510
20 . . 2011-12-14 2008-08-04 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000510
21 . . 2012-09-13 2008-08-04 update BMRB 'Added PubChem SID 85165291 to database loop' bmse000510
22 . . 2012-10-17 2008-08-04 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000510
23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000510
24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000510
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000510
_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. bmse000510 1
2 T. Barrett T. ? bmse000510 1
3 D. Benson D. A. bmse000510 1
4 S. Bryant S. H. bmse000510 1
5 K. Canese K. ? bmse000510 1
6 V. Chetvenin V. ? bmse000510 1
7 D. Church D. M. bmse000510 1
8 M. DiCuccio M. ? bmse000510 1
9 R. Edgar R. ? bmse000510 1
10 S. Federhen S. ? bmse000510 1
11 L. Geer L. Y. bmse000510 1
12 W. Helmberg W. ? bmse000510 1
13 Y. Kapustin Y. ? bmse000510 1
14 D. Kenton D. L. bmse000510 1
15 O. Khovayko O. ? bmse000510 1
16 D. Lipman D. J. bmse000510 1
17 T. Madden T. L. bmse000510 1
18 D. Maglott D. R. bmse000510 1
19 J. Ostell J. ? bmse000510 1
20 K. Pruitt K. D. bmse000510 1
21 G. Schuler G. D. bmse000510 1
22 L. Schriml L. M. bmse000510 1
23 E. Sequeira E. ? bmse000510 1
24 S. Sherry S. T. bmse000510 1
25 K. Sirotkin K. ? bmse000510 1
26 A. Souvorov A. ? bmse000510 1
27 G. Starchenko G. ? bmse000510 1
28 T. Suzek T. O. bmse000510 1
29 R. Tatusov R. ? bmse000510 1
30 T. Tatusova T. A. bmse000510 1
31 L. Bagner L. ? bmse000510 1
32 E. Yaschenko E. ? bmse000510 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000510
_Assembly.ID 1
_Assembly.Name ergocalciferol
_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 ergocalciferol 1 $ergocalciferol yes native no no bmse000510 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_ergocalciferol
_Entity.Sf_category entity
_Entity.Sf_framecode ergocalciferol
_Entity.Entry_ID bmse000510
_Entity.ID 1
_Entity.Name ergocalciferol
_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 bmse000510 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 bmse000510
_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 $ergocalciferol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000510 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 bmse000510
_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 $ergocalciferol 'chemical synthesis' bmse000510 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 bmse000510
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name ergocalciferol
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000510
_Chem_comp.InChI_code InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C28 H44 O'
_Chem_comp.Formula_weight 396.64836
_Chem_comp.Formula_mono_iso_wt_nat 396.3392160345
_Chem_comp.Formula_mono_iso_wt_13C 424.4331514929
_Chem_comp.Formula_mono_iso_wt_15N 396.3392160345
_Chem_comp.Formula_mono_iso_wt_13C_15N 424.4331514929
_Chem_comp.Image_file_name bmse000510.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000510.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
Sterogyl synonym bmse000510 1
Ergocalciferol synonym bmse000510 1
Deltalin synonym bmse000510 1
Diactol synonym bmse000510 1
'Vitamin D2' synonym bmse000510 1
'Synthetic Vitamin D' synonym bmse000510 1
Novovitamin-D synonym bmse000510 1
Vio-D synonym bmse000510 1
Radsterin synonym bmse000510 1
Haliver synonym bmse000510 1
D-Arthin synonym bmse000510 1
viosterol synonym bmse000510 1
;
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
;
synonym bmse000510 1
D-Tracetten synonym bmse000510 1
ercalciol synonym bmse000510 1
'Oleovitamin D2' synonym bmse000510 1
HI-Deratol synonym bmse000510 1
'oleovitamin D2' synonym bmse000510 1
(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol synonym bmse000510 1
Radiostol synonym bmse000510 1
Ertron synonym bmse000510 1
Condocaps synonym bmse000510 1
Dee-Ronal synonym bmse000510 1
Condol synonym bmse000510 1
9,10-Secoergosta-5,7,10(19),22-tetraen-3-beta-ol synonym bmse000510 1
Geltabs synonym bmse000510 1
'Divit urto' synonym bmse000510 1
Crystallina synonym bmse000510 1
Hyperkil synonym bmse000510 1
Deratol synonym bmse000510 1
'Irradiated ergosta-5,7,22-trien-3-beta-ol' synonym bmse000510 1
(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol synonym bmse000510 1
Vigantol synonym bmse000510 1
'Irradiated ergosterol' synonym bmse000510 1
'Mina D2' synonym bmse000510 1
Dee-Ron synonym bmse000510 1
'De-rat concentrate' synonym bmse000510 1
Calciferolum synonym bmse000510 1
Fortodyl synonym bmse000510 1
Rodinec synonym bmse000510 1
Detalup synonym bmse000510 1
'Calciferon 2' synonym bmse000510 1
Daral synonym bmse000510 1
Mulsiferol synonym bmse000510 1
Vitavel-D synonym bmse000510 1
Ostelin synonym bmse000510 1
Ergorone synonym bmse000510 1
'Geltabs Vitamin D' synonym bmse000510 1
'Ergosterol irradiated' synonym bmse000510 1
9,10-Seco(5Z,7E,22E)-5,7,10(19),22-ergostatetraen-3-ol synonym bmse000510 1
'9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3.beta.,5Z,7E,22E)-' synonym bmse000510 1
Drisdol synonym bmse000510 1
Doral synonym bmse000510 1
(5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol synonym bmse000510 1
Infron synonym bmse000510 1
Ercalciol synonym bmse000510 1
Dee-Roual synonym bmse000510 1
Viosterol synonym bmse000510 1
Decaps synonym bmse000510 1
'Vitamin- D2' synonym bmse000510 1
'(+)-Vitamin D2' synonym bmse000510 1
'9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3beta,5Z,7E,22E)-' synonym bmse000510 1
Metadee synonym bmse000510 1
'activated ergosterol' synonym bmse000510 1
(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol synonym bmse000510 1
Mykostin synonym bmse000510 1
'Ergocalciferolum [INN-Latin]' synonym bmse000510 1
Shock-ferol synonym bmse000510 1
Davitin synonym bmse000510 1
'Ergocalciferol-Water Soluble' synonym bmse000510 1
(3-beta,5Z,7E,22E)-9,10-Secoergosta-5,7,10,(19),22-tetraen-3-ol synonym bmse000510 1
Dee-Osterol synonym bmse000510 1
'VITAMIN D2' synonym bmse000510 1
'Rodine C' synonym bmse000510 1
calciferol synonym bmse000510 1
'Sorex C.R.' synonym bmse000510 1
Calciferol synonym bmse000510 1
'Activated ergosterol' synonym bmse000510 1
;
Cycloheanol, 4-methylene-3-(2-(tetrahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4(3aH)-indanylidene)ethylidene)-
;
synonym bmse000510 1
Buco-D synonym bmse000510 1
(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol synonym bmse000510 1
'Davitamon D' synonym bmse000510 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/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
;
INCHI na na bmse000510 1
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 INCHI ALATIS 3.003 bmse000510 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
;
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
;
PUBCHEM_IUPAC_NAME bmse000510 1
;
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol
;
PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000510 1
;
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol
;
PUBCHEM_IUPAC_OPENEYE_NAME bmse000510 1
;
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol
;
PUBCHEM_IUPAC_CAS_NAME bmse000510 1
;
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
;
PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000510 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C bmse000510 1
isomeric CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C bmse000510 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
O29 O 2.0000 -4.8465 1 bmse000510 1
C28 C 5.4641 1.1535 2 bmse000510 1
C26 C 6.4103 1.4582 3 bmse000510 1
C27 C 5.4641 0.1535 4 bmse000510 1
C15 C 6.9939 0.6535 5 bmse000510 1
C16 C 6.4103 -0.1512 6 bmse000510 1
C17 C 4.5981 1.6535 7 bmse000510 1
C22 C 6.7210 2.4087 8 bmse000510 1
C23 C 4.5981 -0.3465 9 bmse000510 1
C6 C 5.4641 2.1535 10 bmse000510 1
C7 C 3.7321 1.1535 11 bmse000510 1
C8 C 3.7321 0.1535 12 bmse000510 1
C5 C 6.0531 3.1530 13 bmse000510 1
C10 C 7.6995 2.6150 14 bmse000510 1
C12 C 4.5981 -1.3465 15 bmse000510 1
C9 C 8.0102 3.5655 16 bmse000510 1
C13 C 3.7321 -1.8465 17 bmse000510 1
C20 C 8.9887 3.7717 18 bmse000510 1
C24 C 3.7321 -2.8465 19 bmse000510 1
C19 C 9.2993 4.7222 20 bmse000510 1
C18 C 2.8660 -3.3465 21 bmse000510 1
C3 C 9.6565 3.0274 22 bmse000510 1
C21 C 4.5981 -3.3465 23 bmse000510 1
C25 C 2.8660 -4.3465 24 bmse000510 1
C11 C 4.5981 -4.3465 25 bmse000510 1
C14 C 3.7321 -4.8465 26 bmse000510 1
C1 C 8.6315 5.4665 27 bmse000510 1
C2 C 10.2778 4.9284 28 bmse000510 1
C4 C 5.4641 -2.8465 29 bmse000510 1
H71 H 7.2006 1.5823 30 bmse000510 1
H72 H 5.5488 -0.6420 31 bmse000510 1
H59 H 7.4548 1.0682 32 bmse000510 1
H60 H 7.4548 0.2388 33 bmse000510 1
H61 H 6.1593 -0.7182 34 bmse000510 1
H62 H 6.9477 -0.4605 35 bmse000510 1
H63 H 4.9966 2.1284 36 bmse000510 1
H64 H 4.1995 2.1284 37 bmse000510 1
H69 H 6.1143 2.2809 38 bmse000510 1
H45 H 6.0841 2.1535 39 bmse000510 1
H44 H 5.4641 2.7735 40 bmse000510 1
H46 H 4.8441 2.1535 41 bmse000510 1
H47 H 3.1215 1.0458 42 bmse000510 1
H48 H 3.5200 1.7361 43 bmse000510 1
H49 H 3.5200 -0.4291 44 bmse000510 1
H50 H 3.1215 0.2611 45 bmse000510 1
H43 H 5.5917 2.7390 46 bmse000510 1
H41 H 5.6391 3.6145 47 bmse000510 1
H42 H 6.5146 3.5671 48 bmse000510 1
H52 H 8.1136 2.1535 49 bmse000510 1
H55 H 5.1350 -1.6565 50 bmse000510 1
H51 H 7.5961 4.0269 51 bmse000510 1
H56 H 3.1951 -1.5365 52 bmse000510 1
H68 H 8.7960 3.1824 53 bmse000510 1
H67 H 9.4919 5.3115 54 bmse000510 1
H65 H 2.6540 -2.7639 55 bmse000510 1
H66 H 2.2554 -3.4542 56 bmse000510 1
H36 H 10.1180 3.4415 57 bmse000510 1
H38 H 10.0706 2.5659 58 bmse000510 1
H37 H 9.1950 2.6133 59 bmse000510 1
H70 H 2.8660 -4.9665 60 bmse000510 1
H53 H 4.8101 -4.9291 61 bmse000510 1
H54 H 5.2087 -4.2389 62 bmse000510 1
H57 H 3.3335 -5.3215 63 bmse000510 1
H58 H 4.1306 -5.3215 64 bmse000510 1
H32 H 8.1700 5.0525 65 bmse000510 1
H31 H 8.2174 5.9280 66 bmse000510 1
H30 H 9.0929 5.8806 67 bmse000510 1
H34 H 10.1500 5.5351 68 bmse000510 1
H33 H 10.8845 5.0563 69 bmse000510 1
H35 H 10.4057 4.3218 70 bmse000510 1
H39 H 5.4641 -2.2265 71 bmse000510 1
H40 H 6.0010 -3.1565 72 bmse000510 1
H73 H 2.0000 -5.4665 73 bmse000510 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
O29 O1 BMRB bmse000510 1
C28 C2 BMRB bmse000510 1
C26 C3 BMRB bmse000510 1
C27 C4 BMRB bmse000510 1
C15 C5 BMRB bmse000510 1
C16 C6 BMRB bmse000510 1
C17 C7 BMRB bmse000510 1
C22 C8 BMRB bmse000510 1
C23 C9 BMRB bmse000510 1
C6 C10 BMRB bmse000510 1
C7 C11 BMRB bmse000510 1
C8 C12 BMRB bmse000510 1
C5 C13 BMRB bmse000510 1
C10 C14 BMRB bmse000510 1
C12 C15 BMRB bmse000510 1
C9 C16 BMRB bmse000510 1
C13 C17 BMRB bmse000510 1
C20 C18 BMRB bmse000510 1
C24 C19 BMRB bmse000510 1
C19 C20 BMRB bmse000510 1
C18 C21 BMRB bmse000510 1
C3 C22 BMRB bmse000510 1
C21 C23 BMRB bmse000510 1
C25 C24 BMRB bmse000510 1
C11 C25 BMRB bmse000510 1
C14 C26 BMRB bmse000510 1
C1 C27 BMRB bmse000510 1
C2 C28 BMRB bmse000510 1
C4 C29 BMRB bmse000510 1
H71 H30 BMRB bmse000510 1
H72 H31 BMRB bmse000510 1
H59 H32 BMRB bmse000510 1
H60 H33 BMRB bmse000510 1
H61 H34 BMRB bmse000510 1
H62 H35 BMRB bmse000510 1
H63 H36 BMRB bmse000510 1
H64 H37 BMRB bmse000510 1
H69 H38 BMRB bmse000510 1
H45 H39 BMRB bmse000510 1
H44 H40 BMRB bmse000510 1
H46 H41 BMRB bmse000510 1
H47 H42 BMRB bmse000510 1
H48 H43 BMRB bmse000510 1
H49 H44 BMRB bmse000510 1
H50 H45 BMRB bmse000510 1
H43 H46 BMRB bmse000510 1
H41 H47 BMRB bmse000510 1
H42 H48 BMRB bmse000510 1
H52 H49 BMRB bmse000510 1
H55 H50 BMRB bmse000510 1
H51 H51 BMRB bmse000510 1
H56 H52 BMRB bmse000510 1
H68 H53 BMRB bmse000510 1
H67 H54 BMRB bmse000510 1
H65 H55 BMRB bmse000510 1
H66 H56 BMRB bmse000510 1
H36 H57 BMRB bmse000510 1
H38 H58 BMRB bmse000510 1
H37 H59 BMRB bmse000510 1
H70 H60 BMRB bmse000510 1
H53 H61 BMRB bmse000510 1
H54 H62 BMRB bmse000510 1
H57 H63 BMRB bmse000510 1
H58 H64 BMRB bmse000510 1
H32 H65 BMRB bmse000510 1
H31 H66 BMRB bmse000510 1
H30 H67 BMRB bmse000510 1
H34 H68 BMRB bmse000510 1
H33 H69 BMRB bmse000510 1
H35 H70 BMRB bmse000510 1
H39 H71 BMRB bmse000510 1
H40 H72 BMRB bmse000510 1
H73 H73 BMRB bmse000510 1
O29 O29 ALATIS bmse000510 1
C28 C28 ALATIS bmse000510 1
C26 C26 ALATIS bmse000510 1
C27 C27 ALATIS bmse000510 1
C15 C15 ALATIS bmse000510 1
C16 C16 ALATIS bmse000510 1
C17 C17 ALATIS bmse000510 1
C22 C22 ALATIS bmse000510 1
C23 C23 ALATIS bmse000510 1
C6 C6 ALATIS bmse000510 1
C7 C7 ALATIS bmse000510 1
C8 C8 ALATIS bmse000510 1
C5 C5 ALATIS bmse000510 1
C10 C10 ALATIS bmse000510 1
C12 C12 ALATIS bmse000510 1
C9 C9 ALATIS bmse000510 1
C13 C13 ALATIS bmse000510 1
C20 C20 ALATIS bmse000510 1
C24 C24 ALATIS bmse000510 1
C19 C19 ALATIS bmse000510 1
C18 C18 ALATIS bmse000510 1
C3 C3 ALATIS bmse000510 1
C21 C21 ALATIS bmse000510 1
C25 C25 ALATIS bmse000510 1
C11 C11 ALATIS bmse000510 1
C14 C14 ALATIS bmse000510 1
C1 C1 ALATIS bmse000510 1
C2 C2 ALATIS bmse000510 1
C4 C4 ALATIS bmse000510 1
H71 H71 ALATIS bmse000510 1
H72 H72 ALATIS bmse000510 1
H59 H59 ALATIS bmse000510 1
H60 H60 ALATIS bmse000510 1
H61 H61 ALATIS bmse000510 1
H62 H62 ALATIS bmse000510 1
H63 H63 ALATIS bmse000510 1
H64 H64 ALATIS bmse000510 1
H69 H69 ALATIS bmse000510 1
H45 H45 ALATIS bmse000510 1
H44 H44 ALATIS bmse000510 1
H46 H46 ALATIS bmse000510 1
H47 H47 ALATIS bmse000510 1
H48 H48 ALATIS bmse000510 1
H49 H49 ALATIS bmse000510 1
H50 H50 ALATIS bmse000510 1
H43 H43 ALATIS bmse000510 1
H41 H41 ALATIS bmse000510 1
H42 H42 ALATIS bmse000510 1
H52 H52 ALATIS bmse000510 1
H55 H55 ALATIS bmse000510 1
H51 H51 ALATIS bmse000510 1
H56 H56 ALATIS bmse000510 1
H68 H68 ALATIS bmse000510 1
H67 H67 ALATIS bmse000510 1
H65 H65 ALATIS bmse000510 1
H66 H66 ALATIS bmse000510 1
H36 H36 ALATIS bmse000510 1
H38 H38 ALATIS bmse000510 1
H37 H37 ALATIS bmse000510 1
H70 H70 ALATIS bmse000510 1
H53 H53 ALATIS bmse000510 1
H54 H54 ALATIS bmse000510 1
H57 H57 ALATIS bmse000510 1
H58 H58 ALATIS bmse000510 1
H32 H32 ALATIS bmse000510 1
H31 H31 ALATIS bmse000510 1
H30 H30 ALATIS bmse000510 1
H34 H34 ALATIS bmse000510 1
H33 H33 ALATIS bmse000510 1
H35 H35 ALATIS bmse000510 1
H39 H39 ALATIS bmse000510 1
H40 H40 ALATIS bmse000510 1
H73 H73 ALATIS bmse000510 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 C25 O29 bmse000510 1
2 covalent SING O29 H73 bmse000510 1
3 covalent SING C28 C26 bmse000510 1
4 covalent SING C28 C27 bmse000510 1
5 covalent SING C28 C17 bmse000510 1
6 covalent SING C28 C6 bmse000510 1
7 covalent SING C26 C15 bmse000510 1
8 covalent SING C26 C22 bmse000510 1
9 covalent SING C26 H71 bmse000510 1
10 covalent SING C27 C16 bmse000510 1
11 covalent SING C27 C23 bmse000510 1
12 covalent SING C27 H72 bmse000510 1
13 covalent SING C15 C16 bmse000510 1
14 covalent SING C15 H59 bmse000510 1
15 covalent SING C15 H60 bmse000510 1
16 covalent SING C16 H61 bmse000510 1
17 covalent SING C16 H62 bmse000510 1
18 covalent SING C17 C7 bmse000510 1
19 covalent SING C17 H63 bmse000510 1
20 covalent SING C17 H64 bmse000510 1
21 covalent SING C22 C5 bmse000510 1
22 covalent SING C22 C10 bmse000510 1
23 covalent SING C22 H69 bmse000510 1
24 covalent SING C23 C8 bmse000510 1
25 covalent DOUB C23 C12 bmse000510 1
26 covalent SING C6 H45 bmse000510 1
27 covalent SING C6 H44 bmse000510 1
28 covalent SING C6 H46 bmse000510 1
29 covalent SING C7 C8 bmse000510 1
30 covalent SING C7 H47 bmse000510 1
31 covalent SING C7 H48 bmse000510 1
32 covalent SING C8 H49 bmse000510 1
33 covalent SING C8 H50 bmse000510 1
34 covalent SING C5 H43 bmse000510 1
35 covalent SING C5 H41 bmse000510 1
36 covalent SING C5 H42 bmse000510 1
37 covalent DOUB C10 C9 bmse000510 1
38 covalent SING C10 H52 bmse000510 1
39 covalent SING C12 C13 bmse000510 1
40 covalent SING C12 H55 bmse000510 1
41 covalent SING C9 C20 bmse000510 1
42 covalent SING C9 H51 bmse000510 1
43 covalent DOUB C13 C24 bmse000510 1
44 covalent SING C13 H56 bmse000510 1
45 covalent SING C20 C19 bmse000510 1
46 covalent SING C20 C3 bmse000510 1
47 covalent SING C20 H68 bmse000510 1
48 covalent SING C24 C18 bmse000510 1
49 covalent SING C24 C21 bmse000510 1
50 covalent SING C19 C1 bmse000510 1
51 covalent SING C19 C2 bmse000510 1
52 covalent SING C19 H67 bmse000510 1
53 covalent SING C18 C25 bmse000510 1
54 covalent SING C18 H65 bmse000510 1
55 covalent SING C18 H66 bmse000510 1
56 covalent SING C3 H36 bmse000510 1
57 covalent SING C3 H38 bmse000510 1
58 covalent SING C3 H37 bmse000510 1
59 covalent SING C21 C11 bmse000510 1
60 covalent DOUB C21 C4 bmse000510 1
61 covalent SING C25 C14 bmse000510 1
62 covalent SING C25 H70 bmse000510 1
63 covalent SING C11 C14 bmse000510 1
64 covalent SING C11 H53 bmse000510 1
65 covalent SING C11 H54 bmse000510 1
66 covalent SING C14 H57 bmse000510 1
67 covalent SING C14 H58 bmse000510 1
68 covalent SING C1 H32 bmse000510 1
69 covalent SING C1 H31 bmse000510 1
70 covalent SING C1 H30 bmse000510 1
71 covalent SING C2 H34 bmse000510 1
72 covalent SING C2 H33 bmse000510 1
73 covalent SING C2 H35 bmse000510 1
74 covalent SING C4 H39 bmse000510 1
75 covalent SING C4 H40 bmse000510 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 85165291 sid ergocalciferol 'matching entry' bmse000510 1
no PubChem 5280793 cid ergocalciferol 'matching entry' bmse000510 1
no PubChem 48253673 sid ergocalciferol 'matching entry' bmse000510 1
no PubChem 634974 sid ergocalciferol 'matching entry' bmse000510 1
no PubChem 46505053 sid ergocalciferol 'matching entry' bmse000510 1
no PubChem 11533208 sid ergocalciferol 'matching entry' bmse000510 1
no PubChem 12490565 sid ergocalciferol 'matching entry' bmse000510 1
no PubChem 48413365 sid ergocalciferol 'matching entry' bmse000510 1
no PubChem 10321530 sid ergocalciferol 'matching entry' bmse000510 1
no PubChem 24894344 sid ergocalciferol 'matching entry' bmse000510 1
no PubChem 4266385 sid ergocalciferol 'matching entry' bmse000510 1
no PubChem 148528 sid ergocalciferol 'matching entry' bmse000510 1
no PubChem 39289817 sid ergocalciferol 'matching entry' bmse000510 1
no PubChem 24894665 sid ergocalciferol 'matching entry' bmse000510 1
no 'CAS Registry' 8017-28-5 'registry number' ergocalciferol 'matching entry' bmse000510 1
no 'CAS Registry' 50-14-6 'registry number' ergocalciferol 'matching entry' bmse000510 1
no 'CAS Registry' 31316-19-5 'registry number' ergocalciferol 'matching entry' bmse000510 1
no 'CAS Registry' 7489-18-1 'registry number' ergocalciferol 'matching entry' bmse000510 1
no Sigma-Aldrich E8014_SIGMA ? ergocalciferol 'matching entry' bmse000510 1
no ChemBank BSPBio_000380 ? ergocalciferol 'matching entry' bmse000510 1
no ChEBI CHEBI:28934 ? ergocalciferol 'matching entry' bmse000510 1
no HSDB 819 ? ergocalciferol 'matching entry' bmse000510 1
no ChemIDplus 000050146 ? ergocalciferol 'matching entry' bmse000510 1
no ChemSpider 4444351 ? ergocalciferol 'matching entry' bmse000510 1
no EINECS 200-014-9 ? ergocalciferol 'matching entry' bmse000510 1
no NIAID 088693 ? ergocalciferol 'matching entry' bmse000510 1
no 'EPA DSSTox' 20233 ? ergocalciferol 'matching entry' bmse000510 1
no LipidMAPS LMST03010001 ? ergocalciferol 'matching entry' bmse000510 1
no ZINC ZINC04629876 ? ergocalciferol 'matching entry' bmse000510 1
no PDSP Prestwick_554 ? ergocalciferol 'matching entry' bmse000510 1
no DrugBank DB00153 ? ergocalciferol 'matching entry' bmse000510 1
yes MMCD cq_03038 ? ergocalciferol 'matching entry' bmse000510 1
yes MDL MFCD00166988 ? ergocalciferol 'matching entry' bmse000510 1
no PDB D2V 'Chemical Component' ergocalciferol 'matching entry' bmse000510 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 bmse000510 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000510
_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 ergocalciferol 'natural abundance' 1 $ergocalciferol Solute Saturated 1 Sigma ergocalciferol n/a bmse000510 1
2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000510 1
3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000510 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 bmse000510
_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 n/a pH bmse000510 1
temperature 298 K bmse000510 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000510
_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' bmse000510 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse000510 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000510
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000510 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000510 2
Processing bmse000510 2
'Data analysis' bmse000510 2
'Peak picking' bmse000510 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000510
_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' bmse000510 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000510 3
'Peak picking' bmse000510 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID bmse000510
_Software.ID 4
_Software.Name NUTS
_Software.Version '1D Version - 20060331'
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Acorn NMR Inc.' bmse000510 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000510 4
'Peak picking' bmse000510 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 bmse000510
_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 bmse000510
_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 bmse000510 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000510 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000510 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000510 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000510 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000510 1
7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000510 1
8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000510 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' bmse000510 1
1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000510 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000510 1
2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000510 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000510 1
3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000510 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000510 1
4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000510 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000510 1
5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000510 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000510 1
6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000510 1
7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000510 1
7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000510 1
8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000510 1
8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000510 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 bmse000510
_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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000510 1
C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000510 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 bmse000510
_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 bmse000510 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000510 1
3 '1D 13C' 1 $sample_1 bmse000510 1
4 '1D DEPT90' 1 $sample_1 bmse000510 1
5 '1D DEPT135' 1 $sample_1 bmse000510 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000510 1
7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000510 1
8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000510 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 bmse000510 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 C28 C 13 45.750 1 C2 bmse000510 1
2 1 1 1 C26 C 13 56.421 4 C3 bmse000510 1
3 1 1 1 C27 C 13 56.421 4 C4 bmse000510 1
4 1 1 1 C15 C 13 28.998 4 C5 bmse000510 1
5 1 1 1 C16 C 13 27.784 4 C6 bmse000510 1
6 1 1 1 C17 C 13 23.000 4 C7 bmse000510 1
7 1 1 1 C22 C 13 40.397 4 C8 bmse000510 1
8 1 1 1 C23 C 13 142.236 1 C9 bmse000510 1
9 1 1 1 C6 C 13 12.253 1 C10 bmse000510 1
10 1 1 1 C7 C 13 561.000 4 C11 bmse000510 1
11 1 1 1 C8 C 13 22.218 4 C12 bmse000510 1
12 1 1 1 C5 C 13 21.101 1 C13 bmse000510 1
13 1 1 1 C10 C 13 135.603 1 C14 bmse000510 1
14 1 1 1 C12 C 13 117.495 1 C15 bmse000510 1
15 1 1 1 C9 C 13 131.933 1 C16 bmse000510 1
16 1 1 1 C13 C 13 122.438 1 C17 bmse000510 1
17 1 1 1 C20 C 13 42.798 1 C18 bmse000510 1
18 1 1 1 C24 C 13 135.042 1 C19 bmse000510 1
19 1 1 1 C19 C 13 33.093 1 C20 bmse000510 1
20 1 1 1 C18 C 13 45.877 1 C21 bmse000510 1
21 1 1 1 C3 C 13 17.577 1 C22 bmse000510 1
22 1 1 1 C21 C 13 145.041 1 C23 bmse000510 1
23 1 1 1 C25 C 13 69.196 1 C24 bmse000510 1
24 1 1 1 C11 C 13 31.913 1 C25 bmse000510 1
25 1 1 1 C14 C 13 35.123 1 C26 bmse000510 1
26 1 1 1 C1 C 13 19.950 2 C27 bmse000510 1
27 1 1 1 C2 C 13 19.637 2 C28 bmse000510 1
28 1 1 1 C4 C 13 112.418 1 C29 bmse000510 1
29 1 1 1 H71 H 1 1.917 4 H30 bmse000510 1
30 1 1 1 H72 H 1 1.683 4 H31 bmse000510 1
31 1 1 1 H59 H 1 1.491 4 H32 bmse000510 1
32 1 1 1 H60 H 1 1.294 4 H33 bmse000510 1
33 1 1 1 H61 H 1 1.917 4 H34 bmse000510 1
34 1 1 1 H62 H 1 1.683 4 H35 bmse000510 1
35 1 1 1 H63 H 1 1.491 4 H36 bmse000510 1
36 1 1 1 H64 H 1 1.294 4 H37 bmse000510 1
37 1 1 1 H69 H 1 1.917 4 H38 bmse000510 1
38 1 1 1 H45 H 1 0.553 1 H39 bmse000510 1
39 1 1 1 H44 H 1 0.553 1 H40 bmse000510 1
40 1 1 1 H46 H 1 0.553 1 H41 bmse000510 1
41 1 1 1 H47 H 1 1.683 4 H42 bmse000510 1
42 1 1 1 H48 H 1 1.491 4 H43 bmse000510 1
43 1 1 1 H49 H 1 1.294 4 H44 bmse000510 1
44 1 1 1 H50 H 1 1.917 4 H45 bmse000510 1
45 1 1 1 H43 H 1 1.016 1 H46 bmse000510 1
46 1 1 1 H41 H 1 1.016 1 H47 bmse000510 1
47 1 1 1 H42 H 1 1.016 1 H48 bmse000510 1
48 1 1 1 H52 H 1 5.190 4 H49 bmse000510 1
49 1 1 1 H55 H 1 6.028 1 H50 bmse000510 1
50 1 1 1 H51 H 1 5.190 4 H51 bmse000510 1
51 1 1 1 H56 H 1 6.231 1 H52 bmse000510 1
52 1 1 1 H68 H 1 1.683 4 H53 bmse000510 1
53 1 1 1 H67 H 1 1.491 4 H54 bmse000510 1
54 1 1 1 H65 H 1 2.570 2 H55 bmse000510 1
55 1 1 1 H66 H 1 2.283 2 H56 bmse000510 1
56 1 1 1 H36 H 1 0.912 1 H57 bmse000510 1
57 1 1 1 H38 H 1 0.912 1 H58 bmse000510 1
58 1 1 1 H37 H 1 0.912 1 H59 bmse000510 1
59 1 1 1 H70 H 1 3.946 1 H60 bmse000510 1
60 1 1 1 H53 H 1 2.395 2 H61 bmse000510 1
61 1 1 1 H54 H 1 2.174 2 H62 bmse000510 1
62 1 1 1 H57 H 1 1.294 4 H63 bmse000510 1
63 1 1 1 H58 H 1 1.917 4 H64 bmse000510 1
64 1 1 1 H32 H 1 0.827 1 H65 bmse000510 1
65 1 1 1 H31 H 1 0.827 1 H66 bmse000510 1
66 1 1 1 H30 H 1 0.827 1 H67 bmse000510 1
67 1 1 1 H34 H 1 0.827 1 H68 bmse000510 1
68 1 1 1 H33 H 1 0.827 1 H69 bmse000510 1
69 1 1 1 H35 H 1 0.827 1 H70 bmse000510 1
70 1 1 1 H39 H 1 5.041 2 H71 bmse000510 1
71 1 1 1 H40 H 1 4.813 2 H72 bmse000510 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 4 bmse000510 1
1 5 bmse000510 1
1 6 bmse000510 1
1 10 bmse000510 1
1 11 bmse000510 1
2 26 bmse000510 1
2 27 bmse000510 1
3 29 bmse000510 1
3 30 bmse000510 1
3 31 bmse000510 1
3 32 bmse000510 1
3 33 bmse000510 1
3 34 bmse000510 1
3 35 bmse000510 1
3 36 bmse000510 1
3 37 bmse000510 1
3 41 bmse000510 1
3 42 bmse000510 1
3 43 bmse000510 1
3 44 bmse000510 1
3 52 bmse000510 1
3 53 bmse000510 1
3 62 bmse000510 1
3 63 bmse000510 1
4 54 bmse000510 1
4 55 bmse000510 1
5 60 bmse000510 1
5 61 bmse000510 1
6 70 bmse000510 1
6 71 bmse000510 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 bmse000510
_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' 7002.80112044818 bmse000510 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 bmse000510 1
4 $software_4 bmse000510 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000510 1
2 bmse000510 1
3 bmse000510 1
4 bmse000510 1
5 bmse000510 1
6 bmse000510 1
7 bmse000510 1
8 bmse000510 1
9 bmse000510 1
10 bmse000510 1
11 bmse000510 1
12 bmse000510 1
13 bmse000510 1
14 bmse000510 1
15 bmse000510 1
16 bmse000510 1
17 bmse000510 1
18 bmse000510 1
19 bmse000510 1
stop_
loop_
_Peak_general_char.Peak_ID
_Peak_general_char.Intensity_val
_Peak_general_char.Measurement_method
_Peak_general_char.Entry_ID
_Peak_general_char.Spectral_peak_list_ID
1 1 integration bmse000510 1
2 1 integration bmse000510 1
3 2 integration bmse000510 1
4 1 integration bmse000510 1
5 1 integration bmse000510 1
6 1 integration bmse000510 1
7 1 integration bmse000510 1
8 1 integration bmse000510 1
9 1 integration bmse000510 1
10 1 integration bmse000510 1
11 1 integration bmse000510 1
12 5 integration bmse000510 1
13 4 integration bmse000510 1
14 4 integration bmse000510 1
15 3 integration bmse000510 1
16 3 integration bmse000510 1
17 3 integration bmse000510 1
18 6 integration bmse000510 1
19 3 integration bmse000510 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 6.231 d bmse000510 1
2 1 6.028 d bmse000510 1
3 1 5.190 t bmse000510 1
4 1 5.041 s bmse000510 1
5 1 4.813 d bmse000510 1
6 1 3.946 d bmse000510 1
7 1 2.823 m bmse000510 1
8 1 2.570 dd bmse000510 1
9 1 2.395 m bmse000510 1
10 1 2.283 dd bmse000510 1
11 1 2.174 m bmse000510 1
12 1 1.917 m bmse000510 1
13 1 1.683 m bmse000510 1
14 1 1.491 m bmse000510 1
15 1 1.294 m bmse000510 1
16 1 1.016 d bmse000510 1
17 1 0.912 d bmse000510 1
18 1 0.827 t bmse000510 1
19 1 0.553 s bmse000510 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 6.231 1 1 1 H56 bmse000510 1
2 1 6.028 1 1 1 H55 bmse000510 1
3 1 5.190 1 1 1 H52 bmse000510 1
3 1 5.190 1 1 1 H55 bmse000510 1
4 1 5.041 1 1 1 H39 bmse000510 1
4 1 5.041 1 1 1 H40 bmse000510 1
5 1 4.813 1 1 1 H39 bmse000510 1
5 1 4.813 1 1 1 H40 bmse000510 1
6 1 3.946 1 1 1 H70 bmse000510 1
7 1 2.823 1 1 1 H71 bmse000510 1
7 1 2.823 1 1 1 H72 bmse000510 1
7 1 2.823 1 1 1 H59 bmse000510 1
7 1 2.823 1 1 1 H60 bmse000510 1
7 1 2.823 1 1 1 H61 bmse000510 1
7 1 2.823 1 1 1 H62 bmse000510 1
7 1 2.823 1 1 1 H63 bmse000510 1
7 1 2.823 1 1 1 H64 bmse000510 1
7 1 2.823 1 1 1 H69 bmse000510 1
7 1 2.823 1 1 1 H47 bmse000510 1
7 1 2.823 1 1 1 H48 bmse000510 1
7 1 2.823 1 1 1 H49 bmse000510 1
7 1 2.823 1 1 1 H50 bmse000510 1
7 1 2.823 1 1 1 H68 bmse000510 1
7 1 2.823 1 1 1 H67 bmse000510 1
7 1 2.823 1 1 1 H57 bmse000510 1
7 1 2.823 1 1 1 H58 bmse000510 1
8 1 2.570 1 1 1 H65 bmse000510 1
8 1 2.570 1 1 1 H66 bmse000510 1
9 1 2.395 1 1 1 H53 bmse000510 1
9 1 2.395 1 1 1 H54 bmse000510 1
10 1 2.283 1 1 1 H65 bmse000510 1
10 1 2.283 1 1 1 H66 bmse000510 1
11 1 2.174 1 1 1 H53 bmse000510 1
11 1 2.174 1 1 1 H54 bmse000510 1
12 1 1.917 1 1 1 H71 bmse000510 1
12 1 1.917 1 1 1 H72 bmse000510 1
12 1 1.917 1 1 1 H59 bmse000510 1
12 1 1.917 1 1 1 H60 bmse000510 1
12 1 1.917 1 1 1 H61 bmse000510 1
12 1 1.917 1 1 1 H62 bmse000510 1
12 1 1.917 1 1 1 H63 bmse000510 1
12 1 1.917 1 1 1 H64 bmse000510 1
12 1 1.917 1 1 1 H69 bmse000510 1
12 1 1.917 1 1 1 H47 bmse000510 1
12 1 1.917 1 1 1 H48 bmse000510 1
12 1 1.917 1 1 1 H49 bmse000510 1
12 1 1.917 1 1 1 H50 bmse000510 1
12 1 1.917 1 1 1 H68 bmse000510 1
12 1 1.917 1 1 1 H67 bmse000510 1
12 1 1.917 1 1 1 H57 bmse000510 1
12 1 1.917 1 1 1 H58 bmse000510 1
13 1 1.683 1 1 1 H71 bmse000510 1
13 1 1.683 1 1 1 H72 bmse000510 1
13 1 1.683 1 1 1 H59 bmse000510 1
13 1 1.683 1 1 1 H60 bmse000510 1
13 1 1.683 1 1 1 H61 bmse000510 1
13 1 1.683 1 1 1 H62 bmse000510 1
13 1 1.683 1 1 1 H63 bmse000510 1
13 1 1.683 1 1 1 H64 bmse000510 1
13 1 1.683 1 1 1 H69 bmse000510 1
13 1 1.683 1 1 1 H47 bmse000510 1
13 1 1.683 1 1 1 H48 bmse000510 1
13 1 1.683 1 1 1 H49 bmse000510 1
13 1 1.683 1 1 1 H50 bmse000510 1
13 1 1.683 1 1 1 H68 bmse000510 1
13 1 1.683 1 1 1 H67 bmse000510 1
13 1 1.683 1 1 1 H57 bmse000510 1
13 1 1.683 1 1 1 H58 bmse000510 1
14 1 1.491 1 1 1 H71 bmse000510 1
14 1 1.491 1 1 1 H72 bmse000510 1
14 1 1.491 1 1 1 H59 bmse000510 1
14 1 1.491 1 1 1 H60 bmse000510 1
14 1 1.491 1 1 1 H61 bmse000510 1
14 1 1.491 1 1 1 H62 bmse000510 1
14 1 1.491 1 1 1 H63 bmse000510 1
14 1 1.491 1 1 1 H64 bmse000510 1
14 1 1.491 1 1 1 H69 bmse000510 1
14 1 1.491 1 1 1 H47 bmse000510 1
14 1 1.491 1 1 1 H48 bmse000510 1
14 1 1.491 1 1 1 H49 bmse000510 1
14 1 1.491 1 1 1 H50 bmse000510 1
14 1 1.491 1 1 1 H68 bmse000510 1
14 1 1.491 1 1 1 H67 bmse000510 1
14 1 1.491 1 1 1 H57 bmse000510 1
14 1 1.491 1 1 1 H58 bmse000510 1
15 1 1.294 1 1 1 H71 bmse000510 1
15 1 1.294 1 1 1 H72 bmse000510 1
15 1 1.294 1 1 1 H59 bmse000510 1
15 1 1.294 1 1 1 H60 bmse000510 1
15 1 1.294 1 1 1 H61 bmse000510 1
15 1 1.294 1 1 1 H62 bmse000510 1
15 1 1.294 1 1 1 H63 bmse000510 1
15 1 1.294 1 1 1 H64 bmse000510 1
15 1 1.294 1 1 1 H69 bmse000510 1
15 1 1.294 1 1 1 H47 bmse000510 1
15 1 1.294 1 1 1 H48 bmse000510 1
15 1 1.294 1 1 1 H49 bmse000510 1
15 1 1.294 1 1 1 H50 bmse000510 1
15 1 1.294 1 1 1 H68 bmse000510 1
15 1 1.294 1 1 1 H67 bmse000510 1
15 1 1.294 1 1 1 H57 bmse000510 1
15 1 1.294 1 1 1 H58 bmse000510 1
16 1 1.016 1 1 1 H43 bmse000510 1
16 1 1.016 1 1 1 H41 bmse000510 1
16 1 1.016 1 1 1 H42 bmse000510 1
17 1 0.912 1 1 1 H36 bmse000510 1
17 1 0.912 1 1 1 H38 bmse000510 1
17 1 0.912 1 1 1 H37 bmse000510 1
18 1 0.827 1 1 1 H32 bmse000510 1
18 1 0.827 1 1 1 H31 bmse000510 1
18 1 0.827 1 1 1 H30 bmse000510 1
18 1 0.827 1 1 1 H34 bmse000510 1
18 1 0.827 1 1 1 H33 bmse000510 1
18 1 0.827 1 1 1 H35 bmse000510 1
19 1 0.553 1 1 1 H45 bmse000510 1
19 1 0.553 1 1 1 H44 bmse000510 1
19 1 0.553 1 1 1 H46 bmse000510 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000510 1
2 bmse000510 1
3 bmse000510 1
4 bmse000510 1
5 bmse000510 1
6 bmse000510 1
7 bmse000510 1
8 bmse000510 1
9 bmse000510 1
10 bmse000510 1
11 bmse000510 1
12 bmse000510 1
13 bmse000510 1
14 bmse000510 1
15 bmse000510 1
16 bmse000510 1
17 bmse000510 1
18 bmse000510 1
19 bmse000510 1
20 bmse000510 1
21 bmse000510 1
22 bmse000510 1
23 bmse000510 1
24 bmse000510 1
25 bmse000510 1
26 bmse000510 1
27 bmse000510 1
28 bmse000510 1
29 bmse000510 1
30 bmse000510 1
31 bmse000510 1
32 bmse000510 1
33 bmse000510 1
34 bmse000510 1
35 bmse000510 1
36 bmse000510 1
37 bmse000510 1
38 bmse000510 1
39 bmse000510 1
40 bmse000510 1
41 bmse000510 1
42 bmse000510 1
43 bmse000510 1
44 bmse000510 1
45 bmse000510 1
46 bmse000510 1
47 bmse000510 1
48 bmse000510 1
49 bmse000510 1
50 bmse000510 1
51 bmse000510 1
52 bmse000510 1
53 bmse000510 1
54 bmse000510 1
55 bmse000510 1
56 bmse000510 1
57 bmse000510 1
58 bmse000510 1
59 bmse000510 1
60 bmse000510 1
61 bmse000510 1
62 bmse000510 1
63 bmse000510 1
64 bmse000510 1
65 bmse000510 1
66 bmse000510 1
67 bmse000510 1
68 bmse000510 1
69 bmse000510 1
70 bmse000510 1
71 bmse000510 1
72 bmse000510 1
73 bmse000510 1
74 bmse000510 1
75 bmse000510 1
76 bmse000510 1
77 bmse000510 1
78 bmse000510 1
79 bmse000510 1
80 bmse000510 1
81 bmse000510 1
82 bmse000510 1
83 bmse000510 1
84 bmse000510 1
85 bmse000510 1
86 bmse000510 1
87 bmse000510 1
88 bmse000510 1
89 bmse000510 1
90 bmse000510 1
91 bmse000510 1
92 bmse000510 1
93 bmse000510 1
94 bmse000510 1
95 bmse000510 1
96 bmse000510 1
97 bmse000510 1
98 bmse000510 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 10.161 Height bmse000510 1
2 13.090 Height bmse000510 1
3 11.306 Height bmse000510 1
4 9.343 Height bmse000510 1
5 3.504 Height bmse000510 1
6 14.129 Height bmse000510 1
7 26.809 Height bmse000510 1
8 14.503 Height bmse000510 1
9 3.908 Height bmse000510 1
10 16.999 Height bmse000510 1
11 11.750 Height bmse000510 1
12 11.545 Height bmse000510 1
13 2.317 Height bmse000510 1
14 4.537 Height bmse000510 1
15 6.857 Height bmse000510 1
16 8.865 Height bmse000510 1
17 7.304 Height bmse000510 1
18 5.128 Height bmse000510 1
19 2.908 Height bmse000510 1
20 6.399 Height bmse000510 1
21 4.848 Height bmse000510 1
22 6.833 Height bmse000510 1
23 6.401 Height bmse000510 1
24 6.695 Height bmse000510 1
25 7.992 Height bmse000510 1
26 7.948 Height bmse000510 1
27 3.134 Height bmse000510 1
28 4.172 Height bmse000510 1
29 4.298 Height bmse000510 1
30 6.613 Height bmse000510 1
31 5.422 Height bmse000510 1
32 5.519 Height bmse000510 1
33 4.533 Height bmse000510 1
34 7.288 Height bmse000510 1
35 7.707 Height bmse000510 1
36 6.956 Height bmse000510 1
37 6.553 Height bmse000510 1
38 4.213 Height bmse000510 1
39 5.268 Height bmse000510 1
40 5.543 Height bmse000510 1
41 7.810 Height bmse000510 1
42 4.886 Height bmse000510 1
43 4.901 Height bmse000510 1
44 5.508 Height bmse000510 1
45 4.471 Height bmse000510 1
46 7.151 Height bmse000510 1
47 10.964 Height bmse000510 1
48 15.325 Height bmse000510 1
49 12.977 Height bmse000510 1
50 5.413 Height bmse000510 1
51 5.694 Height bmse000510 1
52 6.756 Height bmse000510 1
53 7.118 Height bmse000510 1
54 6.374 Height bmse000510 1
55 5.618 Height bmse000510 1
56 2.935 Height bmse000510 1
57 5.903 Height bmse000510 1
58 9.713 Height bmse000510 1
59 10.102 Height bmse000510 1
60 6.226 Height bmse000510 1
61 4.885 Height bmse000510 1
62 8.204 Height bmse000510 1
63 10.655 Height bmse000510 1
64 14.728 Height bmse000510 1
65 22.023 Height bmse000510 1
66 16.039 Height bmse000510 1
67 14.102 Height bmse000510 1
68 2.675 Height bmse000510 1
69 2.829 Height bmse000510 1
70 4.274 Height bmse000510 1
71 6.077 Height bmse000510 1
72 4.702 Height bmse000510 1
73 4.285 Height bmse000510 1
74 6.103 Height bmse000510 1
75 4.967 Height bmse000510 1
76 5.021 Height bmse000510 1
77 8.975 Height bmse000510 1
78 12.609 Height bmse000510 1
79 15.117 Height bmse000510 1
80 15.616 Height bmse000510 1
81 10.261 Height bmse000510 1
82 7.119 Height bmse000510 1
83 6.081 Height bmse000510 1
84 11.781 Height bmse000510 1
85 17.624 Height bmse000510 1
86 12.877 Height bmse000510 1
87 7.851 Height bmse000510 1
88 6.332 Height bmse000510 1
89 6.112 Height bmse000510 1
90 4.897 Height bmse000510 1
91 51.929 Height bmse000510 1
92 52.521 Height bmse000510 1
93 60.802 Height bmse000510 1
94 60.809 Height bmse000510 1
95 61.724 Height bmse000510 1
96 98.590 Height bmse000510 1
97 61.554 Height bmse000510 1
98 99.366 Height bmse000510 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 6.243 bmse000510 1
2 1 6.221 bmse000510 1
3 1 6.041 bmse000510 1
4 1 6.019 bmse000510 1
5 1 5.235 bmse000510 1
6 1 5.204 bmse000510 1
7 1 5.190 bmse000510 1
8 1 5.176 bmse000510 1
9 1 5.145 bmse000510 1
10 1 5.041 bmse000510 1
11 1 4.815 bmse000510 1
12 1 4.812 bmse000510 1
13 1 3.967 bmse000510 1
14 1 3.960 bmse000510 1
15 1 3.953 bmse000510 1
16 1 3.946 bmse000510 1
17 1 3.938 bmse000510 1
18 1 3.931 bmse000510 1
19 1 3.925 bmse000510 1
20 1 2.840 bmse000510 1
21 1 2.831 bmse000510 1
22 1 2.814 bmse000510 1
23 1 2.586 bmse000510 1
24 1 2.579 bmse000510 1
25 1 2.560 bmse000510 1
26 1 2.554 bmse000510 1
27 1 2.422 bmse000510 1
28 1 2.412 bmse000510 1
29 1 2.407 bmse000510 1
30 1 2.395 bmse000510 1
31 1 2.384 bmse000510 1
32 1 2.379 bmse000510 1
33 1 2.369 bmse000510 1
34 1 2.304 bmse000510 1
35 1 2.289 bmse000510 1
36 1 2.277 bmse000510 1
37 1 2.263 bmse000510 1
38 1 2.201 bmse000510 1
39 1 2.191 bmse000510 1
40 1 2.184 bmse000510 1
41 1 2.174 bmse000510 1
42 1 2.164 bmse000510 1
43 1 2.157 bmse000510 1
44 1 2.147 bmse000510 1
45 1 2.043 bmse000510 1
46 1 2.028 bmse000510 1
47 1 2.009 bmse000510 1
48 1 1.988 bmse000510 1
49 1 1.967 bmse000510 1
50 1 1.942 bmse000510 1
51 1 1.934 bmse000510 1
52 1 1.926 bmse000510 1
53 1 1.917 bmse000510 1
54 1 1.909 bmse000510 1
55 1 1.901 bmse000510 1
56 1 1.885 bmse000510 1
57 1 1.871 bmse000510 1
58 1 1.858 bmse000510 1
59 1 1.846 bmse000510 1
60 1 1.832 bmse000510 1
61 1 1.733 bmse000510 1
62 1 1.720 bmse000510 1
63 1 1.707 bmse000510 1
64 1 1.691 bmse000510 1
65 1 1.682 bmse000510 1
66 1 1.666 bmse000510 1
67 1 1.657 bmse000510 1
68 1 1.586 bmse000510 1
69 1 1.578 bmse000510 1
70 1 1.558 bmse000510 1
71 1 1.548 bmse000510 1
72 1 1.540 bmse000510 1
73 1 1.530 bmse000510 1
74 1 1.521 bmse000510 1
75 1 1.515 bmse000510 1
76 1 1.502 bmse000510 1
77 1 1.490 bmse000510 1
78 1 1.475 bmse000510 1
79 1 1.462 bmse000510 1
80 1 1.449 bmse000510 1
81 1 1.434 bmse000510 1
82 1 1.426 bmse000510 1
83 1 1.345 bmse000510 1
84 1 1.331 bmse000510 1
85 1 1.311 bmse000510 1
86 1 1.294 bmse000510 1
87 1 1.268 bmse000510 1
88 1 1.262 bmse000510 1
89 1 1.250 bmse000510 1
90 1 1.243 bmse000510 1
91 1 1.022 bmse000510 1
92 1 1.009 bmse000510 1
93 1 0.920 bmse000510 1
94 1 0.907 bmse000510 1
95 1 0.842 bmse000510 1
96 1 0.828 bmse000510 1
97 1 0.813 bmse000510 1
98 1 0.553 bmse000510 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 bmse000510
_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' 30303.0303030303 bmse000510 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 bmse000510 2
4 $software_4 bmse000510 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000510 2
2 bmse000510 2
3 bmse000510 2
4 bmse000510 2
5 bmse000510 2
6 bmse000510 2
7 bmse000510 2
8 bmse000510 2
9 bmse000510 2
10 bmse000510 2
11 bmse000510 2
12 bmse000510 2
13 bmse000510 2
14 bmse000510 2
15 bmse000510 2
16 bmse000510 2
17 bmse000510 2
18 bmse000510 2
19 bmse000510 2
20 bmse000510 2
21 bmse000510 2
22 bmse000510 2
23 bmse000510 2
24 bmse000510 2
25 bmse000510 2
26 bmse000510 2
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 1 145.041 bmse000510 2
2 1 142.236 bmse000510 2
3 1 135.603 bmse000510 2
4 1 135.042 bmse000510 2
5 1 131.933 bmse000510 2
6 1 122.438 bmse000510 2
7 1 117.495 bmse000510 2
8 1 112.418 bmse000510 2
9 1 69.196 bmse000510 2
10 1 56.421 bmse000510 2
11 1 45.877 bmse000510 2
12 1 45.750 bmse000510 2
13 1 42.798 bmse000510 2
14 1 40.397 bmse000510 2
15 1 35.123 bmse000510 2
16 1 33.093 bmse000510 2
17 1 31.913 bmse000510 2
18 1 28.998 bmse000510 2
19 1 27.784 bmse000510 2
20 1 23.561 bmse000510 2
21 1 22.218 bmse000510 2
22 1 21.101 bmse000510 2
23 1 19.950 bmse000510 2
24 1 19.637 bmse000510 2
25 1 17.577 bmse000510 2
26 1 12.253 bmse000510 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 1 145.041 1 1 1 C21 bmse000510 2
2 1 142.236 1 1 1 C23 bmse000510 2
3 1 135.603 1 1 1 C10 bmse000510 2
4 1 135.042 1 1 1 C24 bmse000510 2
5 1 131.933 1 1 1 C9 bmse000510 2
6 1 122.438 1 1 1 C13 bmse000510 2
7 1 117.495 1 1 1 C12 bmse000510 2
8 1 112.418 1 1 1 C4 bmse000510 2
9 1 69.196 1 1 1 C25 bmse000510 2
10 1 56.421 1 1 1 C26 bmse000510 2
10 1 56.421 1 1 1 C27 bmse000510 2
11 1 45.877 1 1 1 C18 bmse000510 2
12 1 45.750 1 1 1 C28 bmse000510 2
13 1 42.798 1 1 1 C20 bmse000510 2
14 1 40.397 1 1 1 C22 bmse000510 2
15 1 35.123 1 1 1 C14 bmse000510 2
16 1 33.093 1 1 1 C19 bmse000510 2
17 1 31.913 1 1 1 C11 bmse000510 2
18 1 28.998 1 1 1 C15 bmse000510 2
18 1 28.998 1 1 1 C16 bmse000510 2
18 1 28.998 1 1 1 C17 bmse000510 2
18 1 28.998 1 1 1 C7 bmse000510 2
18 1 28.998 1 1 1 C8 bmse000510 2
19 1 27.784 1 1 1 C15 bmse000510 2
19 1 27.784 1 1 1 C16 bmse000510 2
19 1 27.784 1 1 1 C17 bmse000510 2
19 1 27.784 1 1 1 C7 bmse000510 2
19 1 27.784 1 1 1 C8 bmse000510 2
20 1 23.561 1 1 1 C15 bmse000510 2
20 1 23.561 1 1 1 C16 bmse000510 2
20 1 23.561 1 1 1 C17 bmse000510 2
20 1 23.561 1 1 1 C7 bmse000510 2
20 1 23.561 1 1 1 C8 bmse000510 2
21 1 22.218 1 1 1 C15 bmse000510 2
21 1 22.218 1 1 1 C16 bmse000510 2
21 1 22.218 1 1 1 C17 bmse000510 2
21 1 22.218 1 1 1 C7 bmse000510 2
21 1 22.218 1 1 1 C8 bmse000510 2
22 1 21.101 1 1 1 C5 bmse000510 2
23 1 19.950 1 1 1 C1 bmse000510 2
23 1 19.950 1 1 1 C2 bmse000510 2
24 1 19.637 1 1 1 C1 bmse000510 2
24 1 19.637 1 1 1 C2 bmse000510 2
25 1 17.577 1 1 1 C3 bmse000510 2
26 1 12.253 1 1 1 C6 bmse000510 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000510 2
2 bmse000510 2
3 bmse000510 2
4 bmse000510 2
5 bmse000510 2
6 bmse000510 2
7 bmse000510 2
8 bmse000510 2
9 bmse000510 2
10 bmse000510 2
11 bmse000510 2
12 bmse000510 2
13 bmse000510 2
14 bmse000510 2
15 bmse000510 2
16 bmse000510 2
17 bmse000510 2
18 bmse000510 2
19 bmse000510 2
20 bmse000510 2
21 bmse000510 2
22 bmse000510 2
23 bmse000510 2
24 bmse000510 2
25 bmse000510 2
26 bmse000510 2
27 bmse000510 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 44.564 Height bmse000510 2
2 48.444 Height bmse000510 2
3 39.803 Height bmse000510 2
4 43.132 Height bmse000510 2
5 42.898 Height bmse000510 2
6 43.241 Height bmse000510 2
7 42.279 Height bmse000510 2
8 39.405 Height bmse000510 2
9 43.441 Height bmse000510 2
10 75.929 Height bmse000510 2
11 68.384 Height bmse000510 2
12 36.735 Height bmse000510 2
13 53.913 Height bmse000510 2
14 48.991 Height bmse000510 2
15 90.053 Height bmse000510 2
16 47.299 Height bmse000510 2
17 49.054 Height bmse000510 2
18 34.718 Height bmse000510 2
19 43.797 Height bmse000510 2
20 51.284 Height bmse000510 2
21 50.683 Height bmse000510 2
22 47.860 Height bmse000510 2
23 42.526 Height bmse000510 2
24 44.983 Height bmse000510 2
25 45.131 Height bmse000510 2
26 39.698 Height bmse000510 2
27 47.665 Height bmse000510 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 1 145.048 bmse000510 2
2 1 142.244 bmse000510 2
3 1 135.617 bmse000510 2
4 1 135.050 bmse000510 2
5 1 131.942 bmse000510 2
6 1 122.452 bmse000510 2
7 1 117.506 bmse000510 2
8 1 112.430 bmse000510 2
9 1 69.216 bmse000510 2
10 1 56.448 bmse000510 2
11 1 56.427 bmse000510 2
12 1 45.897 bmse000510 2
13 1 45.774 bmse000510 2
14 1 42.818 bmse000510 2
15 1 40.415 bmse000510 2
16 1 35.141 bmse000510 2
17 1 33.110 bmse000510 2
18 1 31.932 bmse000510 2
19 1 29.021 bmse000510 2
20 1 27.797 bmse000510 2
21 1 23.574 bmse000510 2
22 1 22.240 bmse000510 2
23 1 21.125 bmse000510 2
24 1 19.975 bmse000510 2
25 1 19.661 bmse000510 2
26 1 17.601 bmse000510 2
27 1 12.280 bmse000510 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 bmse000510
_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' 28943.5600578871 bmse000510 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 bmse000510 3
4 $software_4 bmse000510 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000510 3
2 bmse000510 3
3 bmse000510 3
4 bmse000510 3
5 bmse000510 3
6 bmse000510 3
7 bmse000510 3
8 bmse000510 3
9 bmse000510 3
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 1 135.603 bmse000510 3
2 1 131.927 bmse000510 3
3 1 122.447 bmse000510 3
4 1 117.492 bmse000510 3
5 1 69.197 bmse000510 3
6 1 56.420 bmse000510 3
7 1 42.800 bmse000510 3
8 1 40.397 bmse000510 3
9 1 33.095 bmse000510 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 1 135.603 1 1 1 C10 bmse000510 3
2 1 131.927 1 1 1 C9 bmse000510 3
3 1 122.447 1 1 1 C13 bmse000510 3
4 1 117.492 1 1 1 C12 bmse000510 3
5 1 69.197 1 1 1 C25 bmse000510 3
6 1 56.420 1 1 1 C26 bmse000510 3
6 1 56.420 1 1 1 C27 bmse000510 3
7 1 42.800 1 1 1 C20 bmse000510 3
8 1 40.397 1 1 1 C22 bmse000510 3
9 1 33.095 1 1 1 C19 bmse000510 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 bmse000510
_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' 28943.5600578871 bmse000510 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 bmse000510 4
4 $software_4 bmse000510 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000510 4
2 bmse000510 4
3 bmse000510 4
4 bmse000510 4
5 bmse000510 4
6 bmse000510 4
7 bmse000510 4
8 bmse000510 4
9 bmse000510 4
10 bmse000510 4
11 bmse000510 4
12 bmse000510 4
13 bmse000510 4
14 bmse000510 4
15 bmse000510 4
16 bmse000510 4
17 bmse000510 4
18 bmse000510 4
19 bmse000510 4
20 bmse000510 4
21 bmse000510 4
22 bmse000510 4
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Phase_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 135.603 positive bmse000510 4
2 1 131.927 positive bmse000510 4
3 1 122.447 positive bmse000510 4
4 1 117.492 positive bmse000510 4
5 1 112.425 negative bmse000510 4
6 1 69.197 positive bmse000510 4
7 1 56.420 positive bmse000510 4
8 1 45.879 negative bmse000510 4
9 1 42.800 positive bmse000510 4
10 1 40.397 positive bmse000510 4
11 1 35.119 negative bmse000510 4
12 1 33.095 positive bmse000510 4
13 1 31.914 negative bmse000510 4
14 1 29.005 negative bmse000510 4
15 1 27.789 negative bmse000510 4
16 1 23.565 negative bmse000510 4
17 1 22.223 negative bmse000510 4
18 1 21.102 positive bmse000510 4
19 1 19.953 positive bmse000510 4
20 1 19.644 positive bmse000510 4
21 1 17.585 positive bmse000510 4
22 1 12.265 positive bmse000510 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 1 135.603 1 1 1 C10 bmse000510 4
2 1 131.927 1 1 1 C9 bmse000510 4
3 1 122.447 1 1 1 C13 bmse000510 4
4 1 117.492 1 1 1 C12 bmse000510 4
5 1 112.425 1 1 1 C4 bmse000510 4
6 1 69.197 1 1 1 C25 bmse000510 4
7 1 56.420 1 1 1 C26 bmse000510 4
7 1 56.420 1 1 1 C27 bmse000510 4
8 1 45.879 1 1 1 C18 bmse000510 4
9 1 42.800 1 1 1 C20 bmse000510 4
10 1 40.397 1 1 1 C22 bmse000510 4
10 1 40.397 1 1 1 C15 bmse000510 4
10 1 40.397 1 1 1 C16 bmse000510 4
10 1 40.397 1 1 1 C17 bmse000510 4
10 1 40.397 1 1 1 C7 bmse000510 4
10 1 40.397 1 1 1 C8 bmse000510 4
11 1 35.119 1 1 1 C14 bmse000510 4
12 1 33.095 1 1 1 C19 bmse000510 4
13 1 31.914 1 1 1 C11 bmse000510 4
14 1 29.005 1 1 1 C15 bmse000510 4
14 1 29.005 1 1 1 C16 bmse000510 4
14 1 29.005 1 1 1 C17 bmse000510 4
14 1 29.005 1 1 1 C7 bmse000510 4
14 1 29.005 1 1 1 C8 bmse000510 4
15 1 27.789 1 1 1 C15 bmse000510 4
15 1 27.789 1 1 1 C16 bmse000510 4
15 1 27.789 1 1 1 C17 bmse000510 4
15 1 27.789 1 1 1 C7 bmse000510 4
15 1 27.789 1 1 1 C8 bmse000510 4
16 1 23.565 1 1 1 C15 bmse000510 4
16 1 23.565 1 1 1 C16 bmse000510 4
16 1 23.565 1 1 1 C17 bmse000510 4
16 1 23.565 1 1 1 C7 bmse000510 4
16 1 23.565 1 1 1 C8 bmse000510 4
17 1 22.223 1 1 1 C15 bmse000510 4
17 1 22.223 1 1 1 C16 bmse000510 4
17 1 22.223 1 1 1 C17 bmse000510 4
17 1 22.223 1 1 1 C7 bmse000510 4
17 1 22.223 1 1 1 C8 bmse000510 4
18 1 21.102 1 1 1 C5 bmse000510 4
19 1 19.953 1 1 1 C1 bmse000510 4
19 1 19.953 1 1 1 C2 bmse000510 4
20 1 19.644 1 1 1 C1 bmse000510 4
20 1 19.644 1 1 1 C2 bmse000510 4
21 1 17.585 1 1 1 C3 bmse000510 4
22 1 12.265 1 1 1 C6 bmse000510 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 bmse000510
_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' 4699.24812030075 bmse000510 5
2 C 13 'Full C' 21367.5213675214 bmse000510 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 bmse000510 5
3 $software_3 bmse000510 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000510 5
2 bmse000510 5
3 bmse000510 5
4 bmse000510 5
5 bmse000510 5
6 bmse000510 5
7 bmse000510 5
8 bmse000510 5
9 bmse000510 5
10 bmse000510 5
11 bmse000510 5
12 bmse000510 5
13 bmse000510 5
14 bmse000510 5
15 bmse000510 5
16 bmse000510 5
17 bmse000510 5
18 bmse000510 5
19 bmse000510 5
20 bmse000510 5
21 bmse000510 5
22 bmse000510 5
23 bmse000510 5
24 bmse000510 5
25 bmse000510 5
26 bmse000510 5
27 bmse000510 5
28 bmse000510 5
29 bmse000510 5
30 bmse000510 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 5.191 bmse000510 5
1 2 135.162 bmse000510 5
2 1 5.190 bmse000510 5
2 2 131.853 bmse000510 5
3 1 6.231 bmse000510 5
3 2 121.927 bmse000510 5
4 1 6.029 bmse000510 5
4 2 117.276 bmse000510 5
5 1 3.942 bmse000510 5
5 2 68.786 bmse000510 5
6 1 1.990 bmse000510 5
6 2 56.142 bmse000510 5
7 1 1.320 bmse000510 5
7 2 56.127 bmse000510 5
8 1 2.570 bmse000510 5
8 2 45.509 bmse000510 5
9 1 2.283 bmse000510 5
9 2 45.509 bmse000510 5
10 1 1.854 bmse000510 5
10 2 42.231 bmse000510 5
11 1 2.004 bmse000510 5
11 2 40.194 bmse000510 5
12 1 1.315 bmse000510 5
12 2 40.205 bmse000510 5
13 1 1.918 bmse000510 5
13 2 34.920 bmse000510 5
14 1 1.674 bmse000510 5
14 2 34.920 bmse000510 5
15 1 1.469 bmse000510 5
15 2 32.893 bmse000510 5
16 1 2.395 bmse000510 5
16 2 31.578 bmse000510 5
17 1 2.172 bmse000510 5
17 2 31.571 bmse000510 5
18 1 2.827 bmse000510 5
18 2 28.911 bmse000510 5
19 1 1.682 bmse000510 5
19 2 28.911 bmse000510 5
20 1 1.711 bmse000510 5
20 2 27.581 bmse000510 5
21 1 1.259 bmse000510 5
21 2 27.581 bmse000510 5
22 1 1.670 bmse000510 5
22 2 23.030 bmse000510 5
23 1 1.532 bmse000510 5
23 2 23.000 bmse000510 5
24 1 1.445 bmse000510 5
24 2 21.693 bmse000510 5
25 1 1.016 bmse000510 5
25 2 20.963 bmse000510 5
26 1 0.829 bmse000510 5
26 2 19.614 bmse000510 5
27 1 0.913 bmse000510 5
27 2 16.991 bmse000510 5
28 1 0.553 bmse000510 5
28 2 11.670 bmse000510 5
29 1 5.039 bmse000510 5
29 2 111.925 bmse000510 5
30 1 4.812 bmse000510 5
30 2 111.925 bmse000510 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.Details
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 5.191 1 1 1 H52 ? bmse000510 5
1 1 5.191 1 1 1 H51 ? bmse000510 5
1 2 135.162 1 1 1 C10 ? bmse000510 5
2 1 5.190 1 1 1 H52 ? bmse000510 5
2 1 5.190 1 1 1 H51 ? bmse000510 5
2 2 131.853 1 1 1 C9 ? bmse000510 5
3 1 6.231 1 1 1 H56 ? bmse000510 5
3 2 121.927 1 1 1 C13 ? bmse000510 5
4 1 6.029 1 1 1 H55 ? bmse000510 5
4 2 117.276 1 1 1 C12 ? bmse000510 5
5 1 3.942 1 1 1 H70 ? bmse000510 5
5 2 68.786 1 1 1 C25 ? bmse000510 5
6 1 1.990 1 1 1 H71 ? bmse000510 5
6 1 1.990 1 1 1 H72 ? bmse000510 5
6 1 1.990 1 1 1 H59 ? bmse000510 5
6 1 1.990 1 1 1 H60 ? bmse000510 5
6 1 1.990 1 1 1 H61 ? bmse000510 5
6 1 1.990 1 1 1 H62 ? bmse000510 5
6 1 1.990 1 1 1 H63 ? bmse000510 5
6 1 1.990 1 1 1 H64 ? bmse000510 5
6 1 1.990 1 1 1 H69 ? bmse000510 5
6 1 1.990 1 1 1 H47 ? bmse000510 5
6 1 1.990 1 1 1 H48 ? bmse000510 5
6 1 1.990 1 1 1 H49 ? bmse000510 5
6 1 1.990 1 1 1 H50 ? bmse000510 5
6 1 1.990 1 1 1 H68 ? bmse000510 5
6 1 1.990 1 1 1 H67 ? bmse000510 5
6 1 1.990 1 1 1 H57 ? bmse000510 5
6 1 1.990 1 1 1 H58 ? bmse000510 5
6 2 56.142 1 1 1 C26 ? bmse000510 5
6 2 56.142 1 1 1 C27 ? bmse000510 5
7 1 1.320 1 1 1 H71 ? bmse000510 5
7 1 1.320 1 1 1 H72 ? bmse000510 5
7 1 1.320 1 1 1 H59 ? bmse000510 5
7 1 1.320 1 1 1 H60 ? bmse000510 5
7 1 1.320 1 1 1 H61 ? bmse000510 5
7 1 1.320 1 1 1 H62 ? bmse000510 5
7 1 1.320 1 1 1 H63 ? bmse000510 5
7 1 1.320 1 1 1 H64 ? bmse000510 5
7 1 1.320 1 1 1 H69 ? bmse000510 5
7 1 1.320 1 1 1 H47 ? bmse000510 5
7 1 1.320 1 1 1 H48 ? bmse000510 5
7 1 1.320 1 1 1 H49 ? bmse000510 5
7 1 1.320 1 1 1 H50 ? bmse000510 5
7 1 1.320 1 1 1 H68 ? bmse000510 5
7 1 1.320 1 1 1 H67 ? bmse000510 5
7 1 1.320 1 1 1 H57 ? bmse000510 5
7 1 1.320 1 1 1 H58 ? bmse000510 5
7 2 56.127 1 1 1 C26 ? bmse000510 5
7 2 56.127 1 1 1 C27 ? bmse000510 5
8 1 2.570 1 1 1 H65 ? bmse000510 5
8 1 2.570 1 1 1 H66 ? bmse000510 5
8 2 45.509 1 1 1 C18 'Long range coupling with peak(s) to c24' bmse000510 5
9 1 2.283 1 1 1 H65 ? bmse000510 5
9 1 2.283 1 1 1 H66 ? bmse000510 5
9 2 45.509 1 1 1 C18 ? bmse000510 5
10 1 1.854 1 1 1 H71 ? bmse000510 5
10 1 1.854 1 1 1 H72 ? bmse000510 5
10 1 1.854 1 1 1 H59 ? bmse000510 5
10 1 1.854 1 1 1 H60 ? bmse000510 5
10 1 1.854 1 1 1 H61 ? bmse000510 5
10 1 1.854 1 1 1 H62 ? bmse000510 5
10 1 1.854 1 1 1 H63 ? bmse000510 5
10 1 1.854 1 1 1 H64 ? bmse000510 5
10 1 1.854 1 1 1 H69 ? bmse000510 5
10 1 1.854 1 1 1 H47 ? bmse000510 5
10 1 1.854 1 1 1 H48 ? bmse000510 5
10 1 1.854 1 1 1 H49 ? bmse000510 5
10 1 1.854 1 1 1 H50 ? bmse000510 5
10 1 1.854 1 1 1 H68 ? bmse000510 5
10 1 1.854 1 1 1 H67 ? bmse000510 5
10 1 1.854 1 1 1 H57 ? bmse000510 5
10 1 1.854 1 1 1 H58 ? bmse000510 5
10 2 42.231 1 1 1 C20 ? bmse000510 5
11 1 2.004 1 1 1 H71 ? bmse000510 5
11 1 2.004 1 1 1 H72 ? bmse000510 5
11 1 2.004 1 1 1 H59 ? bmse000510 5
11 1 2.004 1 1 1 H60 ? bmse000510 5
11 1 2.004 1 1 1 H61 ? bmse000510 5
11 1 2.004 1 1 1 H62 ? bmse000510 5
11 1 2.004 1 1 1 H63 ? bmse000510 5
11 1 2.004 1 1 1 H64 ? bmse000510 5
11 1 2.004 1 1 1 H69 ? bmse000510 5
11 1 2.004 1 1 1 H47 ? bmse000510 5
11 1 2.004 1 1 1 H48 ? bmse000510 5
11 1 2.004 1 1 1 H49 ? bmse000510 5
11 1 2.004 1 1 1 H50 ? bmse000510 5
11 1 2.004 1 1 1 H68 ? bmse000510 5
11 1 2.004 1 1 1 H67 ? bmse000510 5
11 1 2.004 1 1 1 H57 ? bmse000510 5
11 1 2.004 1 1 1 H58 ? bmse000510 5
11 2 40.194 1 1 1 C22 ? bmse000510 5
11 2 40.194 1 1 1 C15 ? bmse000510 5
11 2 40.194 1 1 1 C16 ? bmse000510 5
11 2 40.194 1 1 1 C17 ? bmse000510 5
11 2 40.194 1 1 1 C7 ? bmse000510 5
11 2 40.194 1 1 1 C8 ? bmse000510 5
12 1 1.315 1 1 1 H71 ? bmse000510 5
12 1 1.315 1 1 1 H72 ? bmse000510 5
12 1 1.315 1 1 1 H59 ? bmse000510 5
12 1 1.315 1 1 1 H60 ? bmse000510 5
12 1 1.315 1 1 1 H61 ? bmse000510 5
12 1 1.315 1 1 1 H62 ? bmse000510 5
12 1 1.315 1 1 1 H63 ? bmse000510 5
12 1 1.315 1 1 1 H64 ? bmse000510 5
12 1 1.315 1 1 1 H69 ? bmse000510 5
12 1 1.315 1 1 1 H47 ? bmse000510 5
12 1 1.315 1 1 1 H48 ? bmse000510 5
12 1 1.315 1 1 1 H49 ? bmse000510 5
12 1 1.315 1 1 1 H50 ? bmse000510 5
12 1 1.315 1 1 1 H68 ? bmse000510 5
12 1 1.315 1 1 1 H67 ? bmse000510 5
12 1 1.315 1 1 1 H57 ? bmse000510 5
12 1 1.315 1 1 1 H58 ? bmse000510 5
12 2 40.205 1 1 1 C22 ? bmse000510 5
12 2 40.205 1 1 1 C15 ? bmse000510 5
12 2 40.205 1 1 1 C16 ? bmse000510 5
12 2 40.205 1 1 1 C17 ? bmse000510 5
12 2 40.205 1 1 1 C7 ? bmse000510 5
12 2 40.205 1 1 1 C8 ? bmse000510 5
13 1 1.918 1 1 1 H71 ? bmse000510 5
13 1 1.918 1 1 1 H72 ? bmse000510 5
13 1 1.918 1 1 1 H59 ? bmse000510 5
13 1 1.918 1 1 1 H60 ? bmse000510 5
13 1 1.918 1 1 1 H61 ? bmse000510 5
13 1 1.918 1 1 1 H62 ? bmse000510 5
13 1 1.918 1 1 1 H63 ? bmse000510 5
13 1 1.918 1 1 1 H64 ? bmse000510 5
13 1 1.918 1 1 1 H69 ? bmse000510 5
13 1 1.918 1 1 1 H47 ? bmse000510 5
13 1 1.918 1 1 1 H48 ? bmse000510 5
13 1 1.918 1 1 1 H49 ? bmse000510 5
13 1 1.918 1 1 1 H50 ? bmse000510 5
13 1 1.918 1 1 1 H68 ? bmse000510 5
13 1 1.918 1 1 1 H67 ? bmse000510 5
13 1 1.918 1 1 1 H57 ? bmse000510 5
13 1 1.918 1 1 1 H58 ? bmse000510 5
13 2 34.920 1 1 1 C14 'Long range coupling with peak(s) to c24,25' bmse000510 5
14 1 1.674 1 1 1 H71 ? bmse000510 5
14 1 1.674 1 1 1 H72 ? bmse000510 5
14 1 1.674 1 1 1 H59 ? bmse000510 5
14 1 1.674 1 1 1 H60 ? bmse000510 5
14 1 1.674 1 1 1 H61 ? bmse000510 5
14 1 1.674 1 1 1 H62 ? bmse000510 5
14 1 1.674 1 1 1 H63 ? bmse000510 5
14 1 1.674 1 1 1 H64 ? bmse000510 5
14 1 1.674 1 1 1 H69 ? bmse000510 5
14 1 1.674 1 1 1 H47 ? bmse000510 5
14 1 1.674 1 1 1 H48 ? bmse000510 5
14 1 1.674 1 1 1 H49 ? bmse000510 5
14 1 1.674 1 1 1 H50 ? bmse000510 5
14 1 1.674 1 1 1 H68 ? bmse000510 5
14 1 1.674 1 1 1 H67 ? bmse000510 5
14 1 1.674 1 1 1 H57 ? bmse000510 5
14 1 1.674 1 1 1 H58 ? bmse000510 5
14 2 34.920 1 1 1 C14 ? bmse000510 5
15 1 1.469 1 1 1 H71 ? bmse000510 5
15 1 1.469 1 1 1 H72 ? bmse000510 5
15 1 1.469 1 1 1 H59 ? bmse000510 5
15 1 1.469 1 1 1 H60 ? bmse000510 5
15 1 1.469 1 1 1 H61 ? bmse000510 5
15 1 1.469 1 1 1 H62 ? bmse000510 5
15 1 1.469 1 1 1 H63 ? bmse000510 5
15 1 1.469 1 1 1 H64 ? bmse000510 5
15 1 1.469 1 1 1 H69 ? bmse000510 5
15 1 1.469 1 1 1 H47 ? bmse000510 5
15 1 1.469 1 1 1 H48 ? bmse000510 5
15 1 1.469 1 1 1 H49 ? bmse000510 5
15 1 1.469 1 1 1 H50 ? bmse000510 5
15 1 1.469 1 1 1 H68 ? bmse000510 5
15 1 1.469 1 1 1 H67 ? bmse000510 5
15 1 1.469 1 1 1 H57 ? bmse000510 5
15 1 1.469 1 1 1 H58 ? bmse000510 5
15 2 32.893 1 1 1 C19 ? bmse000510 5
16 1 2.395 1 1 1 H53 ? bmse000510 5
16 1 2.395 1 1 1 H54 ? bmse000510 5
16 2 31.578 1 1 1 C11 ? bmse000510 5
17 1 2.172 1 1 1 H53 ? bmse000510 5
17 1 2.172 1 1 1 H54 ? bmse000510 5
17 2 31.571 1 1 1 C11 ? bmse000510 5
18 1 2.827 1 1 1 H71 ? bmse000510 5
18 1 2.827 1 1 1 H72 ? bmse000510 5
18 1 2.827 1 1 1 H59 ? bmse000510 5
18 1 2.827 1 1 1 H60 ? bmse000510 5
18 1 2.827 1 1 1 H61 ? bmse000510 5
18 1 2.827 1 1 1 H62 ? bmse000510 5
18 1 2.827 1 1 1 H63 ? bmse000510 5
18 1 2.827 1 1 1 H64 ? bmse000510 5
18 1 2.827 1 1 1 H69 ? bmse000510 5
18 1 2.827 1 1 1 H47 ? bmse000510 5
18 1 2.827 1 1 1 H48 ? bmse000510 5
18 1 2.827 1 1 1 H49 ? bmse000510 5
18 1 2.827 1 1 1 H50 ? bmse000510 5
18 1 2.827 1 1 1 H68 ? bmse000510 5
18 1 2.827 1 1 1 H67 ? bmse000510 5
18 1 2.827 1 1 1 H57 ? bmse000510 5
18 1 2.827 1 1 1 H58 ? bmse000510 5
18 2 28.911 1 1 1 C15 ? bmse000510 5
18 2 28.911 1 1 1 C16 ? bmse000510 5
18 2 28.911 1 1 1 C17 ? bmse000510 5
18 2 28.911 1 1 1 C7 ? bmse000510 5
18 2 28.911 1 1 1 C8 ? bmse000510 5
19 1 1.682 1 1 1 H71 ? bmse000510 5
19 1 1.682 1 1 1 H72 ? bmse000510 5
19 1 1.682 1 1 1 H59 ? bmse000510 5
19 1 1.682 1 1 1 H60 ? bmse000510 5
19 1 1.682 1 1 1 H61 ? bmse000510 5
19 1 1.682 1 1 1 H62 ? bmse000510 5
19 1 1.682 1 1 1 H63 ? bmse000510 5
19 1 1.682 1 1 1 H64 ? bmse000510 5
19 1 1.682 1 1 1 H69 ? bmse000510 5
19 1 1.682 1 1 1 H47 ? bmse000510 5
19 1 1.682 1 1 1 H48 ? bmse000510 5
19 1 1.682 1 1 1 H49 ? bmse000510 5
19 1 1.682 1 1 1 H50 ? bmse000510 5
19 1 1.682 1 1 1 H68 ? bmse000510 5
19 1 1.682 1 1 1 H67 ? bmse000510 5
19 1 1.682 1 1 1 H57 ? bmse000510 5
19 1 1.682 1 1 1 H58 ? bmse000510 5
19 2 28.911 1 1 1 C15 ? bmse000510 5
19 2 28.911 1 1 1 C16 ? bmse000510 5
19 2 28.911 1 1 1 C17 ? bmse000510 5
19 2 28.911 1 1 1 C7 ? bmse000510 5
19 2 28.911 1 1 1 C8 ? bmse000510 5
20 1 1.711 1 1 1 H71 ? bmse000510 5
20 1 1.711 1 1 1 H72 ? bmse000510 5
20 1 1.711 1 1 1 H59 ? bmse000510 5
20 1 1.711 1 1 1 H60 ? bmse000510 5
20 1 1.711 1 1 1 H61 ? bmse000510 5
20 1 1.711 1 1 1 H62 ? bmse000510 5
20 1 1.711 1 1 1 H63 ? bmse000510 5
20 1 1.711 1 1 1 H64 ? bmse000510 5
20 1 1.711 1 1 1 H69 ? bmse000510 5
20 1 1.711 1 1 1 H47 ? bmse000510 5
20 1 1.711 1 1 1 H48 ? bmse000510 5
20 1 1.711 1 1 1 H49 ? bmse000510 5
20 1 1.711 1 1 1 H50 ? bmse000510 5
20 1 1.711 1 1 1 H68 ? bmse000510 5
20 1 1.711 1 1 1 H67 ? bmse000510 5
20 1 1.711 1 1 1 H57 ? bmse000510 5
20 1 1.711 1 1 1 H58 ? bmse000510 5
20 2 27.581 1 1 1 C15 ? bmse000510 5
20 2 27.581 1 1 1 C16 ? bmse000510 5
20 2 27.581 1 1 1 C17 ? bmse000510 5
20 2 27.581 1 1 1 C7 ? bmse000510 5
20 2 27.581 1 1 1 C8 ? bmse000510 5
21 1 1.259 1 1 1 H71 ? bmse000510 5
21 1 1.259 1 1 1 H72 ? bmse000510 5
21 1 1.259 1 1 1 H59 ? bmse000510 5
21 1 1.259 1 1 1 H60 ? bmse000510 5
21 1 1.259 1 1 1 H61 ? bmse000510 5
21 1 1.259 1 1 1 H62 ? bmse000510 5
21 1 1.259 1 1 1 H63 ? bmse000510 5
21 1 1.259 1 1 1 H64 ? bmse000510 5
21 1 1.259 1 1 1 H69 ? bmse000510 5
21 1 1.259 1 1 1 H47 ? bmse000510 5
21 1 1.259 1 1 1 H48 ? bmse000510 5
21 1 1.259 1 1 1 H49 ? bmse000510 5
21 1 1.259 1 1 1 H50 ? bmse000510 5
21 1 1.259 1 1 1 H68 ? bmse000510 5
21 1 1.259 1 1 1 H67 ? bmse000510 5
21 1 1.259 1 1 1 H57 ? bmse000510 5
21 1 1.259 1 1 1 H58 ? bmse000510 5
21 2 27.581 1 1 1 C15 ? bmse000510 5
21 2 27.581 1 1 1 C16 ? bmse000510 5
21 2 27.581 1 1 1 C17 ? bmse000510 5
21 2 27.581 1 1 1 C7 ? bmse000510 5
21 2 27.581 1 1 1 C8 ? bmse000510 5
22 1 1.670 1 1 1 H71 ? bmse000510 5
22 1 1.670 1 1 1 H72 ? bmse000510 5
22 1 1.670 1 1 1 H59 ? bmse000510 5
22 1 1.670 1 1 1 H60 ? bmse000510 5
22 1 1.670 1 1 1 H61 ? bmse000510 5
22 1 1.670 1 1 1 H62 ? bmse000510 5
22 1 1.670 1 1 1 H63 ? bmse000510 5
22 1 1.670 1 1 1 H64 ? bmse000510 5
22 1 1.670 1 1 1 H69 ? bmse000510 5
22 1 1.670 1 1 1 H47 ? bmse000510 5
22 1 1.670 1 1 1 H48 ? bmse000510 5
22 1 1.670 1 1 1 H49 ? bmse000510 5
22 1 1.670 1 1 1 H50 ? bmse000510 5
22 1 1.670 1 1 1 H68 ? bmse000510 5
22 1 1.670 1 1 1 H67 ? bmse000510 5
22 1 1.670 1 1 1 H57 ? bmse000510 5
22 1 1.670 1 1 1 H58 ? bmse000510 5
22 2 23.030 1 1 1 C15 ? bmse000510 5
22 2 23.030 1 1 1 C16 ? bmse000510 5
22 2 23.030 1 1 1 C17 ? bmse000510 5
22 2 23.030 1 1 1 C7 ? bmse000510 5
22 2 23.030 1 1 1 C8 ? bmse000510 5
23 1 1.532 1 1 1 H71 ? bmse000510 5
23 1 1.532 1 1 1 H72 ? bmse000510 5
23 1 1.532 1 1 1 H59 ? bmse000510 5
23 1 1.532 1 1 1 H60 ? bmse000510 5
23 1 1.532 1 1 1 H61 ? bmse000510 5
23 1 1.532 1 1 1 H62 ? bmse000510 5
23 1 1.532 1 1 1 H63 ? bmse000510 5
23 1 1.532 1 1 1 H64 ? bmse000510 5
23 1 1.532 1 1 1 H69 ? bmse000510 5
23 1 1.532 1 1 1 H47 ? bmse000510 5
23 1 1.532 1 1 1 H48 ? bmse000510 5
23 1 1.532 1 1 1 H49 ? bmse000510 5
23 1 1.532 1 1 1 H50 ? bmse000510 5
23 1 1.532 1 1 1 H68 ? bmse000510 5
23 1 1.532 1 1 1 H67 ? bmse000510 5
23 1 1.532 1 1 1 H57 ? bmse000510 5
23 1 1.532 1 1 1 H58 ? bmse000510 5
23 2 23.000 1 1 1 C15 ? bmse000510 5
23 2 23.000 1 1 1 C16 ? bmse000510 5
23 2 23.000 1 1 1 C17 ? bmse000510 5
23 2 23.000 1 1 1 C7 ? bmse000510 5
23 2 23.000 1 1 1 C8 ? bmse000510 5
24 1 1.445 1 1 1 H71 ? bmse000510 5
24 1 1.445 1 1 1 H72 ? bmse000510 5
24 1 1.445 1 1 1 H59 ? bmse000510 5
24 1 1.445 1 1 1 H60 ? bmse000510 5
24 1 1.445 1 1 1 H61 ? bmse000510 5
24 1 1.445 1 1 1 H62 ? bmse000510 5
24 1 1.445 1 1 1 H63 ? bmse000510 5
24 1 1.445 1 1 1 H64 ? bmse000510 5
24 1 1.445 1 1 1 H69 ? bmse000510 5
24 1 1.445 1 1 1 H47 ? bmse000510 5
24 1 1.445 1 1 1 H48 ? bmse000510 5
24 1 1.445 1 1 1 H49 ? bmse000510 5
24 1 1.445 1 1 1 H50 ? bmse000510 5
24 1 1.445 1 1 1 H68 ? bmse000510 5
24 1 1.445 1 1 1 H67 ? bmse000510 5
24 1 1.445 1 1 1 H57 ? bmse000510 5
24 1 1.445 1 1 1 H58 ? bmse000510 5
24 2 21.693 1 1 1 C15 ? bmse000510 5
24 2 21.693 1 1 1 C16 ? bmse000510 5
24 2 21.693 1 1 1 C17 ? bmse000510 5
24 2 21.693 1 1 1 C7 ? bmse000510 5
24 2 21.693 1 1 1 C8 ? bmse000510 5
25 1 1.016 1 1 1 H71 ? bmse000510 5
25 1 1.016 1 1 1 H72 ? bmse000510 5
25 1 1.016 1 1 1 H59 ? bmse000510 5
25 1 1.016 1 1 1 H60 ? bmse000510 5
25 1 1.016 1 1 1 H61 ? bmse000510 5
25 1 1.016 1 1 1 H62 ? bmse000510 5
25 1 1.016 1 1 1 H63 ? bmse000510 5
25 1 1.016 1 1 1 H64 ? bmse000510 5
25 1 1.016 1 1 1 H69 ? bmse000510 5
25 1 1.016 1 1 1 H47 ? bmse000510 5
25 1 1.016 1 1 1 H48 ? bmse000510 5
25 1 1.016 1 1 1 H49 ? bmse000510 5
25 1 1.016 1 1 1 H50 ? bmse000510 5
25 1 1.016 1 1 1 H68 ? bmse000510 5
25 1 1.016 1 1 1 H67 ? bmse000510 5
25 1 1.016 1 1 1 H57 ? bmse000510 5
25 1 1.016 1 1 1 H58 ? bmse000510 5
25 2 20.963 1 1 1 C5 'Long range coupling with peak(s) to c8' bmse000510 5
26 1 0.829 1 1 1 H32 ? bmse000510 5
26 1 0.829 1 1 1 H31 ? bmse000510 5
26 1 0.829 1 1 1 H30 ? bmse000510 5
26 1 0.829 1 1 1 H34 ? bmse000510 5
26 1 0.829 1 1 1 H33 ? bmse000510 5
26 1 0.829 1 1 1 H35 ? bmse000510 5
26 2 19.614 1 1 1 C1 'Long range coupling with peak(s) to c20' bmse000510 5
26 2 19.614 1 1 1 C2 'Long range coupling with peak(s) to c20' bmse000510 5
27 1 0.913 1 1 1 H36 ? bmse000510 5
27 1 0.913 1 1 1 H38 ? bmse000510 5
27 1 0.913 1 1 1 H37 ? bmse000510 5
27 2 16.991 1 1 1 C3 'Long range coupling with peak(s) to c18' bmse000510 5
28 1 0.553 1 1 1 H45 ? bmse000510 5
28 1 0.553 1 1 1 H44 ? bmse000510 5
28 1 0.553 1 1 1 H46 ? bmse000510 5
28 2 11.670 1 1 1 C6 ? bmse000510 5
29 1 5.039 1 1 1 H39 ? bmse000510 5
29 1 5.039 1 1 1 H40 ? bmse000510 5
29 2 111.925 1 1 1 C4 ? bmse000510 5
30 1 4.812 1 1 1 H39 ? bmse000510 5
30 1 4.812 1 1 1 H40 ? bmse000510 5
30 2 111.925 1 1 1 C4 ? bmse000510 5
stop_
save_
save_spectral_peak_1H_13C_HMBC
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC
_Spectral_peak_list.Entry_ID bmse000510
_Spectral_peak_list.ID 6
_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 7
_Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC'
_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' 6510.41666666667 bmse000510 6
2 C 13 'Full C' 28901.7341040462 bmse000510 6
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 bmse000510 6
3 $software_3 bmse000510 6
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000510 6
2 bmse000510 6
3 bmse000510 6
4 bmse000510 6
5 bmse000510 6
6 bmse000510 6
7 bmse000510 6
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 1.053 bmse000510 6
1 2 135.367 bmse000510 6
2 1 0.953 bmse000510 6
2 2 131.621 bmse000510 6
3 1 1.053 bmse000510 6
3 2 56.575 bmse000510 6
4 1 1.053 bmse000510 6
4 2 40.303 bmse000510 6
5 1 0.953 bmse000510 6
5 2 131.794 bmse000510 6
6 1 0.953 bmse000510 6
6 2 42.872 bmse000510 6
7 1 0.953 bmse000510 6
7 2 33.009 bmse000510 6
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 1.053 1 1 1 H43 bmse000510 6
1 1 1.053 1 1 1 H41 bmse000510 6
1 1 1.053 1 1 1 H42 bmse000510 6
1 2 135.367 1 1 1 C10 bmse000510 6
2 1 0.953 1 1 1 H36 bmse000510 6
2 1 0.953 1 1 1 H38 bmse000510 6
2 1 0.953 1 1 1 H37 bmse000510 6
2 2 131.621 1 1 1 C9 bmse000510 6
3 1 1.053 1 1 1 H43 bmse000510 6
3 1 1.053 1 1 1 H41 bmse000510 6
3 1 1.053 1 1 1 H42 bmse000510 6
3 2 56.575 1 1 1 C26 bmse000510 6
4 1 1.053 1 1 1 H43 bmse000510 6
4 1 1.053 1 1 1 H41 bmse000510 6
4 1 1.053 1 1 1 H42 bmse000510 6
4 2 40.303 1 1 1 C22 bmse000510 6
5 1 0.953 1 1 1 H36 bmse000510 6
5 1 0.953 1 1 1 H38 bmse000510 6
5 1 0.953 1 1 1 H37 bmse000510 6
5 2 131.794 1 1 1 C9 bmse000510 6
6 1 0.953 1 1 1 H37 bmse000510 6
6 2 42.872 1 1 1 C20 bmse000510 6
7 1 0.953 1 1 1 H36 bmse000510 6
7 1 0.953 1 1 1 H38 bmse000510 6
7 1 0.953 1 1 1 H37 bmse000510 6
7 2 33.009 1 1 1 C19 bmse000510 6
stop_
save_