data_bmse000271
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000271
_Entry.Title CoA
_Entry.Version_type update
_Entry.Submission_date 2006-04-13
_Entry.Accession_date 2006-04-13
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2006-04-13
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.21
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000271
_Entry.BMRB_internal_directory_name CoA
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Qiu Cui ? bmse000271
2 Ian Lewis ? bmse000271
3 Mark Anderson E. bmse000271
4 John Markley L. bmse000271
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 bmse000271
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 . . 2006-04-13 2006-04-13 original BMRB 'Original spectra from MMC' bmse000271
2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000271
3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000271
4 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000271
5 . . 2008-03-27 2006-04-13 update BMRB 'Removed bad HH_tocsy data' bmse000271
6 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000271
7 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000271
8 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000271
9 . . 2010-07-22 2006-04-13 update BMRB 'Removed bad 13C data and spectra' bmse000271
10 . . 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000271
11 . . 2010-11-09 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000271
12 . . 2010-11-30 2006-04-13 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000271
13 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000271
14 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000271
15 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000271
16 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000271
17 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000271
18 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000271
19 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000271
20 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165076 to database loop' bmse000271
21 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000271
22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000271
23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000271
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000271
_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. bmse000271 1
2 T. Barrett T. ? bmse000271 1
3 D. Benson D. A. bmse000271 1
4 S. Bryant S. H. bmse000271 1
5 K. Canese K. ? bmse000271 1
6 V. Chetvenin V. ? bmse000271 1
7 D. Church D. M. bmse000271 1
8 M. DiCuccio M. ? bmse000271 1
9 R. Edgar R. ? bmse000271 1
10 S. Federhen S. ? bmse000271 1
11 L. Geer L. Y. bmse000271 1
12 W. Helmberg W. ? bmse000271 1
13 Y. Kapustin Y. ? bmse000271 1
14 D. Kenton D. L. bmse000271 1
15 O. Khovayko O. ? bmse000271 1
16 D. Lipman D. J. bmse000271 1
17 T. Madden T. L. bmse000271 1
18 D. Maglott D. R. bmse000271 1
19 J. Ostell J. ? bmse000271 1
20 K. Pruitt K. D. bmse000271 1
21 G. Schuler G. D. bmse000271 1
22 L. Schriml L. M. bmse000271 1
23 E. Sequeira E. ? bmse000271 1
24 S. Sherry S. T. bmse000271 1
25 K. Sirotkin K. ? bmse000271 1
26 A. Souvorov A. ? bmse000271 1
27 G. Starchenko G. ? bmse000271 1
28 T. Suzek T. O. bmse000271 1
29 R. Tatusov R. ? bmse000271 1
30 T. Tatusova T. A. bmse000271 1
31 L. Bagner L. ? bmse000271 1
32 E. Yaschenko E. ? bmse000271 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000271
_Assembly.ID 1
_Assembly.Name CoA
_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 CoA 1 $CoA yes native no no bmse000271 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_CoA
_Entity.Sf_category entity
_Entity.Sf_framecode CoA
_Entity.Entry_ID bmse000271
_Entity.ID 1
_Entity.Name CoA
_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 bmse000271 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 bmse000271
_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 $CoA n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000271 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 bmse000271
_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 $CoA 'chemical synthesis' bmse000271 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 bmse000271
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name CoA
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16-,20-/m1/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C21 H36 N7 O16 P3 S'
_Chem_comp.Formula_weight 767.5341230000
_Chem_comp.Formula_mono_iso_wt_nat 767.115208366
_Chem_comp.Formula_mono_iso_wt_13C 788.185659959
_Chem_comp.Formula_mono_iso_wt_15N 774.094452618
_Chem_comp.Formula_mono_iso_wt_13C_15N 795.1649042118
_Chem_comp.Image_file_name bmse000271.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000271.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
Zeel synonym bmse000271 1
Depot-Zeel synonym bmse000271 1
'COENZYME A' synonym bmse000271 1
CoA-SH synonym bmse000271 1
'Coenzyme A' synonym bmse000271 1
CoA synonym bmse000271 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/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1
;
INCHI na na bmse000271 1
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16-,20-/m1/s1 INCHI ALATIS 3.003 bmse000271 1
stop_
loop_
_Chem_comp_systematic_name.Name
_Chem_comp_systematic_name.Naming_system
_Chem_comp_systematic_name.Entry_ID
_Chem_comp_systematic_name.Comp_ID
;
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
;
IUPAC bmse000271 1
;
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-(2-mercaptoethylcarbamoyl)ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid
;
IUPAC_TRADITIONAL bmse000271 1
;
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid
;
IUPAC_OPENEYE bmse000271 1
;
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[[2-[(2-mercaptoethylamino)-oxo-methyl]ethylamino]-oxo-methyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid
;
IUPAC_CAS bmse000271 1
;
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
;
IUPAC_SYSTEMATIC bmse000271 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O bmse000271 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
S48 S 2.6062 8.0020 1 bmse000271 1
P47 P 11.2950 0.8253 2 bmse000271 1
P46 P 12.5801 -0.3359 3 bmse000271 1
P45 P 15.8304 -1.1783 4 bmse000271 1
O44 O 12.2727 0.6157 5 bmse000271 1
O41 O 10.3172 1.0349 6 bmse000271 1
O40 O 12.8875 -1.2875 7 bmse000271 1
O43 O 15.9332 -2.1730 8 bmse000271 1
O38 O 11.5046 1.8031 9 bmse000271 1
O36 O 11.6285 -0.6433 10 bmse000271 1
O33 O 16.8251 -1.0755 11 bmse000271 1
O34 O 15.7276 -0.1836 12 bmse000271 1
O31 O 7.3838 1.6637 13 bmse000271 1
O30 O 15.9294 -4.3486 14 bmse000271 1
O42 O 13.5835 -3.2567 15 bmse000271 1
O39 O 11.0854 -0.1525 16 bmse000271 1
O37 O 13.5317 -0.0286 17 bmse000271 1
O35 O 14.8357 -1.2811 18 bmse000271 1
O32 O 8.4173 4.0992 19 bmse000271 1
O29 O 5.8470 6.4216 20 bmse000271 1
N24 N 6.7691 3.5669 21 bmse000271 1
N23 N 4.1988 5.8893 22 bmse000271 1
N22 N 12.0469 -7.8220 23 bmse000271 1
N28 N 13.8592 -5.0173 24 bmse000271 1
N27 N 13.8592 -6.6267 25 bmse000271 1
N25 N 11.1809 -6.3220 26 bmse000271 1
N26 N 12.0469 -4.8220 27 bmse000271 1
C21 C 9.0320 2.1961 28 bmse000271 1
C16 C 8.0542 2.4057 29 bmse000271 1
C6 C 2.9136 7.0504 30 bmse000271 1
C8 C 10.0098 1.9865 31 bmse000271 1
C5 C 3.8914 6.8408 32 bmse000271 1
C4 C 6.4617 4.5185 33 bmse000271 1
C7 C 13.8653 -1.4971 34 bmse000271 1
C3 C 5.4839 4.7281 35 bmse000271 1
C1 C 8.8224 1.2183 36 bmse000271 1
C2 C 9.2416 3.1739 37 bmse000271 1
C20 C 14.1698 -4.0667 38 bmse000271 1
C11 C 14.1726 -2.4487 39 bmse000271 1
C14 C 15.1214 -3.7594 40 bmse000271 1
C15 C 15.1232 -2.7594 41 bmse000271 1
C19 C 7.7469 3.3573 42 bmse000271 1
C12 C 5.1765 5.6796 43 bmse000271 1
C17 C 12.0469 -6.8220 44 bmse000271 1
C18 C 12.9130 -5.3220 45 bmse000271 1
C13 C 12.9130 -6.3220 46 bmse000271 1
C10 C 14.4428 -5.8220 47 bmse000271 1
C9 C 11.1809 -5.3220 48 bmse000271 1
H84 H 2.0000 8.1320 49 bmse000271 1
H83 H 12.0945 1.9936 50 bmse000271 1
H82 H 11.4986 -1.2495 51 bmse000271 1
H80 H 17.1886 -1.5777 52 bmse000271 1
H81 H 16.2298 0.1800 53 bmse000271 1
H79 H 6.7776 1.7936 54 bmse000271 1
H78 H 16.4963 -4.0974 55 bmse000271 1
H77 H 6.3534 3.1068 56 bmse000271 1
H76 H 3.7831 5.4292 57 bmse000271 1
H74 H 11.5100 -8.1320 58 bmse000271 1
H75 H 12.5839 -8.1320 59 bmse000271 1
H72 H 8.2448 1.8157 60 bmse000271 1
H61 H 2.2995 6.9652 61 bmse000271 1
H62 H 2.8909 6.4309 62 bmse000271 1
H65 H 10.0325 2.6060 63 bmse000271 1
H66 H 10.6239 2.0717 64 bmse000271 1
H59 H 3.9141 7.4604 65 bmse000271 1
H60 H 4.5055 6.9261 66 bmse000271 1
H57 H 6.4844 5.1380 67 bmse000271 1
H58 H 7.0758 4.6037 68 bmse000271 1
H63 H 14.4794 -1.4119 69 bmse000271 1
H64 H 13.8880 -0.8775 70 bmse000271 1
H55 H 5.4612 4.1085 71 bmse000271 1
H56 H 4.8698 4.6428 72 bmse000271 1
H54 H 9.8478 3.0439 73 bmse000271 1
H49 H 9.4286 1.0883 74 bmse000271 1
H51 H 8.6925 0.6121 75 bmse000271 1
H50 H 8.2162 1.3482 76 bmse000271 1
H52 H 8.6354 3.3038 77 bmse000271 1
H53 H 9.3716 3.7801 78 bmse000271 1
H73 H 14.6075 -4.5059 79 bmse000271 1
H69 H 13.5604 -2.3507 80 bmse000271 1
H70 H 15.0234 -4.3716 81 bmse000271 1
H71 H 15.6751 -3.0418 82 bmse000271 1
H68 H 15.0628 -5.8220 83 bmse000271 1
H67 H 10.6440 -5.0120 84 bmse000271 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
S48 S1 BMRB bmse000271 1
P47 P2 BMRB bmse000271 1
P46 P3 BMRB bmse000271 1
P45 P4 BMRB bmse000271 1
O44 O5 BMRB bmse000271 1
O41 O6 BMRB bmse000271 1
O40 O7 BMRB bmse000271 1
O43 O8 BMRB bmse000271 1
O38 O9 BMRB bmse000271 1
O36 O10 BMRB bmse000271 1
O33 O11 BMRB bmse000271 1
O34 O12 BMRB bmse000271 1
O31 O13 BMRB bmse000271 1
O30 O14 BMRB bmse000271 1
O42 O15 BMRB bmse000271 1
O39 O16 BMRB bmse000271 1
O37 O17 BMRB bmse000271 1
O35 O18 BMRB bmse000271 1
O32 O19 BMRB bmse000271 1
O29 O20 BMRB bmse000271 1
N24 N21 BMRB bmse000271 1
N23 N22 BMRB bmse000271 1
N22 N23 BMRB bmse000271 1
N28 N24 BMRB bmse000271 1
N27 N25 BMRB bmse000271 1
N25 N26 BMRB bmse000271 1
N26 N27 BMRB bmse000271 1
C21 C28 BMRB bmse000271 1
C16 C29 BMRB bmse000271 1
C6 C30 BMRB bmse000271 1
C8 C31 BMRB bmse000271 1
C5 C32 BMRB bmse000271 1
C4 C33 BMRB bmse000271 1
C7 C34 BMRB bmse000271 1
C3 C35 BMRB bmse000271 1
C1 C36 BMRB bmse000271 1
C2 C37 BMRB bmse000271 1
C20 C38 BMRB bmse000271 1
C11 C39 BMRB bmse000271 1
C14 C40 BMRB bmse000271 1
C15 C41 BMRB bmse000271 1
C19 C42 BMRB bmse000271 1
C12 C43 BMRB bmse000271 1
C17 C44 BMRB bmse000271 1
C18 C45 BMRB bmse000271 1
C13 C46 BMRB bmse000271 1
C10 C47 BMRB bmse000271 1
C9 C48 BMRB bmse000271 1
H84 H49 BMRB bmse000271 1
H83 H50 BMRB bmse000271 1
H82 H51 BMRB bmse000271 1
H80 H52 BMRB bmse000271 1
H81 H53 BMRB bmse000271 1
H79 H54 BMRB bmse000271 1
H78 H55 BMRB bmse000271 1
H77 H56 BMRB bmse000271 1
H76 H57 BMRB bmse000271 1
H74 H58 BMRB bmse000271 1
H75 H59 BMRB bmse000271 1
H72 H60 BMRB bmse000271 1
H61 H61 BMRB bmse000271 1
H62 H62 BMRB bmse000271 1
H65 H63 BMRB bmse000271 1
H66 H64 BMRB bmse000271 1
H59 H65 BMRB bmse000271 1
H60 H66 BMRB bmse000271 1
H57 H67 BMRB bmse000271 1
H58 H68 BMRB bmse000271 1
H63 H69 BMRB bmse000271 1
H64 H70 BMRB bmse000271 1
H55 H71 BMRB bmse000271 1
H56 H72 BMRB bmse000271 1
H54 H73 BMRB bmse000271 1
H49 H74 BMRB bmse000271 1
H51 H75 BMRB bmse000271 1
H50 H76 BMRB bmse000271 1
H52 H77 BMRB bmse000271 1
H53 H78 BMRB bmse000271 1
H73 H79 BMRB bmse000271 1
H69 H80 BMRB bmse000271 1
H70 H81 BMRB bmse000271 1
H71 H82 BMRB bmse000271 1
H68 H83 BMRB bmse000271 1
H67 H84 BMRB bmse000271 1
S48 S48 ALATIS bmse000271 1
P47 P47 ALATIS bmse000271 1
P46 P46 ALATIS bmse000271 1
P45 P45 ALATIS bmse000271 1
O44 O44 ALATIS bmse000271 1
O41 O41 ALATIS bmse000271 1
O40 O40 ALATIS bmse000271 1
O43 O43 ALATIS bmse000271 1
O38 O38 ALATIS bmse000271 1
O36 O36 ALATIS bmse000271 1
O33 O33 ALATIS bmse000271 1
O34 O34 ALATIS bmse000271 1
O31 O31 ALATIS bmse000271 1
O30 O30 ALATIS bmse000271 1
O42 O42 ALATIS bmse000271 1
O39 O39 ALATIS bmse000271 1
O37 O37 ALATIS bmse000271 1
O35 O35 ALATIS bmse000271 1
O32 O32 ALATIS bmse000271 1
O29 O29 ALATIS bmse000271 1
N24 N24 ALATIS bmse000271 1
N23 N23 ALATIS bmse000271 1
N22 N22 ALATIS bmse000271 1
N28 N28 ALATIS bmse000271 1
N27 N27 ALATIS bmse000271 1
N25 N25 ALATIS bmse000271 1
N26 N26 ALATIS bmse000271 1
C21 C21 ALATIS bmse000271 1
C16 C16 ALATIS bmse000271 1
C6 C6 ALATIS bmse000271 1
C8 C8 ALATIS bmse000271 1
C5 C5 ALATIS bmse000271 1
C4 C4 ALATIS bmse000271 1
C7 C7 ALATIS bmse000271 1
C3 C3 ALATIS bmse000271 1
C1 C1 ALATIS bmse000271 1
C2 C2 ALATIS bmse000271 1
C20 C20 ALATIS bmse000271 1
C11 C11 ALATIS bmse000271 1
C14 C14 ALATIS bmse000271 1
C15 C15 ALATIS bmse000271 1
C19 C19 ALATIS bmse000271 1
C12 C12 ALATIS bmse000271 1
C17 C17 ALATIS bmse000271 1
C18 C18 ALATIS bmse000271 1
C13 C13 ALATIS bmse000271 1
C10 C10 ALATIS bmse000271 1
C9 C9 ALATIS bmse000271 1
H84 H84 ALATIS bmse000271 1
H83 H83 ALATIS bmse000271 1
H82 H82 ALATIS bmse000271 1
H80 H80 ALATIS bmse000271 1
H81 H81 ALATIS bmse000271 1
H79 H79 ALATIS bmse000271 1
H78 H78 ALATIS bmse000271 1
H77 H77 ALATIS bmse000271 1
H76 H76 ALATIS bmse000271 1
H74 H74 ALATIS bmse000271 1
H75 H75 ALATIS bmse000271 1
H72 H72 ALATIS bmse000271 1
H61 H61 ALATIS bmse000271 1
H62 H62 ALATIS bmse000271 1
H65 H65 ALATIS bmse000271 1
H66 H66 ALATIS bmse000271 1
H59 H59 ALATIS bmse000271 1
H60 H60 ALATIS bmse000271 1
H57 H57 ALATIS bmse000271 1
H58 H58 ALATIS bmse000271 1
H63 H63 ALATIS bmse000271 1
H64 H64 ALATIS bmse000271 1
H55 H55 ALATIS bmse000271 1
H56 H56 ALATIS bmse000271 1
H54 H54 ALATIS bmse000271 1
H49 H49 ALATIS bmse000271 1
H51 H51 ALATIS bmse000271 1
H50 H50 ALATIS bmse000271 1
H52 H52 ALATIS bmse000271 1
H53 H53 ALATIS bmse000271 1
H73 H73 ALATIS bmse000271 1
H69 H69 ALATIS bmse000271 1
H70 H70 ALATIS bmse000271 1
H71 H71 ALATIS bmse000271 1
H68 H68 ALATIS bmse000271 1
H67 H67 ALATIS bmse000271 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 S48 C6 bmse000271 1
2 covalent SING S48 H84 bmse000271 1
3 covalent SING P47 O44 bmse000271 1
4 covalent SING P47 O41 bmse000271 1
5 covalent SING P47 O38 bmse000271 1
6 covalent DOUB P47 O39 bmse000271 1
7 covalent SING P46 O44 bmse000271 1
8 covalent SING P46 O40 bmse000271 1
9 covalent SING P46 O36 bmse000271 1
10 covalent DOUB P46 O37 bmse000271 1
11 covalent SING P45 O43 bmse000271 1
12 covalent SING P45 O33 bmse000271 1
13 covalent SING P45 O34 bmse000271 1
14 covalent DOUB P45 O35 bmse000271 1
15 covalent SING O41 C8 bmse000271 1
16 covalent SING O40 C7 bmse000271 1
17 covalent SING C15 O43 bmse000271 1
18 covalent SING O38 H83 bmse000271 1
19 covalent SING O36 H82 bmse000271 1
20 covalent SING O33 H80 bmse000271 1
21 covalent SING O34 H81 bmse000271 1
22 covalent SING O31 C16 bmse000271 1
23 covalent SING O31 H79 bmse000271 1
24 covalent SING C14 O30 bmse000271 1
25 covalent SING O30 H78 bmse000271 1
26 covalent SING O42 C20 bmse000271 1
27 covalent SING O42 C11 bmse000271 1
28 covalent DOUB O32 C19 bmse000271 1
29 covalent DOUB O29 C12 bmse000271 1
30 covalent SING N24 C4 bmse000271 1
31 covalent SING N24 C19 bmse000271 1
32 covalent SING N24 H77 bmse000271 1
33 covalent SING N23 C5 bmse000271 1
34 covalent SING N23 C12 bmse000271 1
35 covalent SING N23 H76 bmse000271 1
36 covalent SING N22 C17 bmse000271 1
37 covalent SING N22 H74 bmse000271 1
38 covalent SING N22 H75 bmse000271 1
39 covalent SING C20 N28 bmse000271 1
40 covalent SING N28 C18 bmse000271 1
41 covalent SING N28 C10 bmse000271 1
42 covalent SING N27 C13 bmse000271 1
43 covalent DOUB N27 C10 bmse000271 1
44 covalent SING N25 C17 bmse000271 1
45 covalent DOUB N25 C9 bmse000271 1
46 covalent DOUB N26 C18 bmse000271 1
47 covalent SING N26 C9 bmse000271 1
48 covalent SING C21 C16 bmse000271 1
49 covalent SING C21 C8 bmse000271 1
50 covalent SING C21 C1 bmse000271 1
51 covalent SING C21 C2 bmse000271 1
52 covalent SING C16 C19 bmse000271 1
53 covalent SING C16 H72 bmse000271 1
54 covalent SING C6 C5 bmse000271 1
55 covalent SING C6 H61 bmse000271 1
56 covalent SING C6 H62 bmse000271 1
57 covalent SING C8 H65 bmse000271 1
58 covalent SING C8 H66 bmse000271 1
59 covalent SING C5 H59 bmse000271 1
60 covalent SING C5 H60 bmse000271 1
61 covalent SING C4 C3 bmse000271 1
62 covalent SING C4 H57 bmse000271 1
63 covalent SING C4 H58 bmse000271 1
64 covalent SING C11 C7 bmse000271 1
65 covalent SING C7 H63 bmse000271 1
66 covalent SING C7 H64 bmse000271 1
67 covalent SING C3 C12 bmse000271 1
68 covalent SING C3 H55 bmse000271 1
69 covalent SING C3 H56 bmse000271 1
70 covalent SING C1 H49 bmse000271 1
71 covalent SING C1 H51 bmse000271 1
72 covalent SING C1 H50 bmse000271 1
73 covalent SING C2 H54 bmse000271 1
74 covalent SING C2 H52 bmse000271 1
75 covalent SING C2 H53 bmse000271 1
76 covalent SING C20 C14 bmse000271 1
77 covalent SING C20 H73 bmse000271 1
78 covalent SING C11 C15 bmse000271 1
79 covalent SING C11 H69 bmse000271 1
80 covalent SING C14 C15 bmse000271 1
81 covalent SING C14 H70 bmse000271 1
82 covalent SING C15 H71 bmse000271 1
83 covalent DOUB C17 C13 bmse000271 1
84 covalent SING C18 C13 bmse000271 1
85 covalent SING C10 H68 bmse000271 1
86 covalent SING C9 H67 bmse000271 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 85165076 sid CoA 'matching entry' bmse000271 1
no PubChem 149812 sid CoA 'matching entry' bmse000271 1
no PubChem 3312 sid CoA 'matching entry' bmse000271 1
no PubChem 6816 cid CoA 'matching entry' bmse000271 1
no KEGG C00010 'compound ID' CoA 'matching entry' bmse000271 1
no ChemIDplus 000085610 ? CoA 'matching entry' bmse000271 1
no 'CAS Registry' 4151-41-1 'registry number' CoA 'matching entry' bmse000271 1
no 'CAS Registry' 16541-21-2 'registry number' CoA 'matching entry' bmse000271 1
no 'CAS Registry' 85-61-0 'registry number' CoA 'matching entry' bmse000271 1
no 'CAS Registry' 153-46-8 'registry number' CoA 'matching entry' bmse000271 1
no EINECS 201-619-0 ? CoA 'matching entry' bmse000271 1
no PDB COA 'Chemical Component' CoA 'matching entry' bmse000271 1
no PDB COZ 'Chemical Component' CoA 'matching entry' bmse000271 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 bmse000271 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000271
_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 CoA 'natural abundance' 1 $CoA Solute Saturated mM Sigma CoA C-4282 bmse000271 1
2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000271 1
3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000271 1
4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000271 1
5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000271 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 bmse000271
_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 bmse000271 1
temperature 298 K bmse000271 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000271
_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' bmse000271 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse000271 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000271
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000271 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000271 2
Processing bmse000271 2
'Data analysis' bmse000271 2
'Peak picking' bmse000271 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000271
_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' bmse000271 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000271 3
'Peak picking' bmse000271 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_DMX_400
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_DMX_400
_NMR_spectrometer.Entry_ID bmse000271
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Field_strength 400
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000271
_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_400 bmse000271 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000271 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000271 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000271 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000271 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000271 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' bmse000271 1
1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000271 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000271 1
2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000271 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000271 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000271 1
4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000271 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000271 1
5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000271 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000271 1
6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000271 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 bmse000271
_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 bmse000271 1
C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000271 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 bmse000271
_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' 4807.69230769231 bmse000271 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 bmse000271 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000271 1
2 bmse000271 1
3 bmse000271 1
4 bmse000271 1
5 bmse000271 1
6 bmse000271 1
7 bmse000271 1
8 bmse000271 1
9 bmse000271 1
10 bmse000271 1
11 bmse000271 1
12 bmse000271 1
13 bmse000271 1
14 bmse000271 1
15 bmse000271 1
16 bmse000271 1
17 bmse000271 1
18 bmse000271 1
19 bmse000271 1
20 bmse000271 1
21 bmse000271 1
22 bmse000271 1
23 bmse000271 1
24 bmse000271 1
25 bmse000271 1
26 bmse000271 1
27 bmse000271 1
28 bmse000271 1
29 bmse000271 1
30 bmse000271 1
31 bmse000271 1
32 bmse000271 1
33 bmse000271 1
34 bmse000271 1
35 bmse000271 1
36 bmse000271 1
37 bmse000271 1
38 bmse000271 1
39 bmse000271 1
40 bmse000271 1
41 bmse000271 1
42 bmse000271 1
43 bmse000271 1
44 bmse000271 1
45 bmse000271 1
46 bmse000271 1
47 bmse000271 1
48 bmse000271 1
49 bmse000271 1
50 bmse000271 1
51 bmse000271 1
52 bmse000271 1
53 bmse000271 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 3.22 Height bmse000271 1
2 5.41 Height bmse000271 1
3 0.70 Height bmse000271 1
4 3.96 Height bmse000271 1
5 2.35 Height bmse000271 1
6 3.77 Height bmse000271 1
7 4.15 Height bmse000271 1
8 4.15 Height bmse000271 1
9 3.72 Height bmse000271 1
10 2.56 Height bmse000271 1
11 1.32 Height bmse000271 1
12 0.56 Height bmse000271 1
13 3.37 Height bmse000271 1
14 2.53 Height bmse000271 1
15 0.72 Height bmse000271 1
16 1.76 Height bmse000271 1
17 5.35 Height bmse000271 1
18 1.12 Height bmse000271 1
19 1.22 Height bmse000271 1
20 1.37 Height bmse000271 1
21 1.16 Height bmse000271 1
22 0.63 Height bmse000271 1
23 2.34 Height bmse000271 1
24 2.55 Height bmse000271 1
25 2.20 Height bmse000271 1
26 3.97 Height bmse000271 1
27 2.72 Height bmse000271 1
28 1.33 Height bmse000271 1
29 2.23 Height bmse000271 1
30 1.18 Height bmse000271 1
31 2.18 Height bmse000271 1
32 4.45 Height bmse000271 1
33 2.34 Height bmse000271 1
34 1.34 Height bmse000271 1
35 2.58 Height bmse000271 1
36 1.41 Height bmse000271 1
37 2.58 Height bmse000271 1
38 4.92 Height bmse000271 1
39 2.29 Height bmse000271 1
40 1.05 Height bmse000271 1
41 1.90 Height bmse000271 1
42 1.18 Height bmse000271 1
43 2.11 Height bmse000271 1
44 3.82 Height bmse000271 1
45 2.11 Height bmse000271 1
46 1.37 Height bmse000271 1
47 1.70 Height bmse000271 1
48 1.51 Height bmse000271 1
49 5.80 Height bmse000271 1
50 10.97 Height bmse000271 1
51 6.00 Height bmse000271 1
52 12.50 Height bmse000271 1
53 1.14 Height bmse000271 1
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 8.6103 bmse000271 1
2 1 8.5480 bmse000271 1
3 1 8.5327 bmse000271 1
4 1 8.2551 bmse000271 1
5 1 8.2443 bmse000271 1
6 1 6.1736 bmse000271 1
7 1 6.1563 bmse000271 1
8 1 4.7750 bmse000271 1
9 1 4.7563 bmse000271 1
10 1 4.5676 bmse000271 1
11 1 4.5326 bmse000271 1
12 1 4.5069 bmse000271 1
13 1 4.2226 bmse000271 1
14 1 4.1004 bmse000271 1
15 1 4.0694 bmse000271 1
16 1 4.0304 bmse000271 1
17 1 3.9938 bmse000271 1
18 1 3.8150 bmse000271 1
19 1 3.8027 bmse000271 1
20 1 3.7907 bmse000271 1
21 1 3.7780 bmse000271 1
22 1 3.7432 bmse000271 1
23 1 3.5316 bmse000271 1
24 1 3.5177 bmse000271 1
25 1 3.4710 bmse000271 1
26 1 3.4546 bmse000271 1
27 1 3.4382 bmse000271 1
28 1 3.3736 bmse000271 1
29 1 3.3572 bmse000271 1
30 1 3.3407 bmse000271 1
31 1 3.3203 bmse000271 1
32 1 3.3037 bmse000271 1
33 1 3.2873 bmse000271 1
34 1 2.6571 bmse000271 1
35 1 2.6407 bmse000271 1
36 1 2.6239 bmse000271 1
37 1 2.6130 bmse000271 1
38 1 2.5965 bmse000271 1
39 1 2.5799 bmse000271 1
40 1 2.5271 bmse000271 1
41 1 2.5108 bmse000271 1
42 1 2.4950 bmse000271 1
43 1 2.4700 bmse000271 1
44 1 2.4537 bmse000271 1
45 1 2.4375 bmse000271 1
46 1 1.1832 bmse000271 1
47 1 1.0259 bmse000271 1
48 1 1.0120 bmse000271 1
49 1 0.9799 bmse000271 1
50 1 0.8502 bmse000271 1
51 1 0.8341 bmse000271 1
52 1 0.7217 bmse000271 1
53 1 0.6971 bmse000271 1
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 bmse000271
_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 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' 18115.9420289855 bmse000271 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 bmse000271 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000271 4
2 bmse000271 4
3 bmse000271 4
4 bmse000271 4
5 bmse000271 4
6 bmse000271 4
7 bmse000271 4
8 bmse000271 4
9 bmse000271 4
10 bmse000271 4
11 bmse000271 4
12 bmse000271 4
13 bmse000271 4
14 bmse000271 4
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 2.97 Height bmse000271 4
2 1.98 Height bmse000271 4
3 1.23 Height bmse000271 4
4 1.85 Height bmse000271 4
5 3.64 Height bmse000271 4
6 5.71 Height bmse000271 4
7 2.01 Height bmse000271 4
8 2.39 Height bmse000271 4
9 2.31 Height bmse000271 4
10 3.61 Height bmse000271 4
11 3.28 Height bmse000271 4
12 6.51 Height bmse000271 4
13 5.70 Height bmse000271 4
14 3.59 Height bmse000271 4
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 1 155.6681 bmse000271 4
2 1 155.5791 bmse000271 4
3 1 142.9397 bmse000271 4
4 1 142.6283 bmse000271 4
5 1 89.3919 bmse000271 4
6 1 89.1940 bmse000271 4
7 1 86.8008 bmse000271 4
8 1 77.5446 bmse000271 4
9 1 77.1876 bmse000271 4
10 1 76.9970 bmse000271 4
11 1 76.9624 bmse000271 4
12 1 76.7845 bmse000271 4
13 1 76.4256 bmse000271 4
14 1 76.3807 bmse000271 4
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 bmse000271
_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 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' 18115.9420289855 bmse000271 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
2 $software_2 bmse000271 5
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000271 5
2 bmse000271 5
3 bmse000271 5
4 bmse000271 5
5 bmse000271 5
6 bmse000271 5
7 bmse000271 5
8 bmse000271 5
9 bmse000271 5
10 bmse000271 5
11 bmse000271 5
12 bmse000271 5
13 bmse000271 5
14 bmse000271 5
15 bmse000271 5
16 bmse000271 5
17 bmse000271 5
18 bmse000271 5
19 bmse000271 5
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 4.43 Height bmse000271 5
2 2.66 Height bmse000271 5
3 1.70 Height bmse000271 5
4 2.41 Height bmse000271 5
5 4.88 Height bmse000271 5
6 8.13 Height bmse000271 5
7 1.81 Height bmse000271 5
8 2.44 Height bmse000271 5
9 2.99 Height bmse000271 5
10 3.43 Height bmse000271 5
11 5.43 Height bmse000271 5
12 8.50 Height bmse000271 5
13 8.05 Height bmse000271 5
14 5.37 Height bmse000271 5
15 -4.16 Height bmse000271 5
16 -4.44 Height bmse000271 5
17 -4.77 Height bmse000271 5
18 -3.13 Height bmse000271 5
19 -3.10 Height bmse000271 5
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 1 155.6692 positive bmse000271 5
2 1 155.5796 positive bmse000271 5
3 1 142.9375 positive bmse000271 5
4 1 142.6276 positive bmse000271 5
5 1 89.3911 positive bmse000271 5
6 1 89.1957 positive bmse000271 5
7 1 87.3600 positive bmse000271 5
8 1 86.7634 positive bmse000271 5
9 1 77.5454 positive bmse000271 5
10 1 77.2204 positive bmse000271 5
11 1 76.9967 positive bmse000271 5
12 1 76.7842 positive bmse000271 5
13 1 76.4250 positive bmse000271 5
14 1 76.3813 positive bmse000271 5
15 1 74.5576 negative bmse000271 5
16 1 68.4741 negative bmse000271 5
17 1 68.4227 negative bmse000271 5
18 1 66.6727 negative bmse000271 5
19 1 66.6266 negative bmse000271 5
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 bmse000271
_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 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' 4807.69230769231 bmse000271 6
2 C 13 'Full C' 15094.3396226415 bmse000271 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 bmse000271 6
3 $software_3 bmse000271 6
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000271 6
2 bmse000271 6
3 bmse000271 6
4 bmse000271 6
5 bmse000271 6
6 bmse000271 6
7 bmse000271 6
8 bmse000271 6
9 bmse000271 6
10 bmse000271 6
11 bmse000271 6
12 bmse000271 6
13 bmse000271 6
14 bmse000271 6
15 bmse000271 6
16 bmse000271 6
17 bmse000271 6
18 bmse000271 6
19 bmse000271 6
20 bmse000271 6
21 bmse000271 6
22 bmse000271 6
23 bmse000271 6
24 bmse000271 6
25 bmse000271 6
26 bmse000271 6
27 bmse000271 6
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 1.308324e+08 Height bmse000271 6
1 7.960019e+08 Volume bmse000271 6
2 2.621932e+08 Height bmse000271 6
2 1.482830e+09 Volume bmse000271 6
3 2.986126e+08 Height bmse000271 6
3 2.050898e+09 Volume bmse000271 6
4 4.904818e+07 Height bmse000271 6
4 2.435910e+08 Volume bmse000271 6
5 7.517583e+08 Height bmse000271 6
5 6.673537e+09 Volume bmse000271 6
6 4.168984e+07 Height bmse000271 6
6 7.693830e+07 Volume bmse000271 6
7 8.234625e+08 Height bmse000271 6
7 7.607511e+09 Volume bmse000271 6
8 5.536473e+08 Height bmse000271 6
8 8.830866e+09 Volume bmse000271 6
9 6.975477e+07 Height bmse000271 6
9 3.722367e+08 Volume bmse000271 6
10 4.315823e+07 Height bmse000271 6
10 8.040984e+07 Volume bmse000271 6
11 7.432285e+08 Height bmse000271 6
11 9.853469e+09 Volume bmse000271 6
12 7.732781e+08 Height bmse000271 6
12 6.957691e+09 Volume bmse000271 6
13 3.949402e+08 Height bmse000271 6
13 3.696014e+09 Volume bmse000271 6
14 1.431994e+08 Height bmse000271 6
14 7.028790e+08 Volume bmse000271 6
15 4.154777e+07 Height bmse000271 6
15 7.707037e+07 Volume bmse000271 6
16 8.171368e+08 Height bmse000271 6
16 9.057976e+09 Volume bmse000271 6
17 4.295284e+08 Height bmse000271 6
17 2.619026e+09 Volume bmse000271 6
18 5.700104e+07 Height bmse000271 6
18 1.749339e+08 Volume bmse000271 6
19 4.067716e+08 Height bmse000271 6
19 4.480916e+09 Volume bmse000271 6
20 1.121382e+09 Height bmse000271 6
20 7.283452e+09 Volume bmse000271 6
21 2.759998e+08 Height bmse000271 6
21 5.323325e+09 Volume bmse000271 6
22 8.175174e+07 Height bmse000271 6
22 1.734682e+09 Volume bmse000271 6
23 1.132169e+08 Height bmse000271 6
23 1.734682e+09 Volume bmse000271 6
24 5.230232e+07 Height bmse000271 6
24 9.114809e+07 Volume bmse000271 6
25 2.875399e+08 Height bmse000271 6
25 5.641863e+09 Volume bmse000271 6
26 1.087407e+08 Height bmse000271 6
26 1.904650e+09 Volume bmse000271 6
27 1.102468e+08 Height bmse000271 6
27 1.781319e+09 Volume bmse000271 6
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Line_width_val
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 142.929 2.604 bmse000271 6
1 2 8.615 2.724 bmse000271 6
2 1 142.613 2.178 bmse000271 6
2 2 8.553 3.099 bmse000271 6
3 1 155.630 2.266 bmse000271 6
3 2 8.257 3.866 bmse000271 6
4 1 155.541 2.792 bmse000271 6
4 2 8.221 3.607 bmse000271 6
5 1 89.263 2.494 bmse000271 6
5 2 6.177 3.179 bmse000271 6
6 1 77.061 2.863 bmse000271 6
6 2 6.172 2.305 bmse000271 6
7 1 89.266 2.457 bmse000271 6
7 2 6.162 3.376 bmse000271 6
8 1 77.012 2.358 bmse000271 6
8 2 4.825 5.161 bmse000271 6
9 1 77.017 2.772 bmse000271 6
9 2 4.778 2.814 bmse000271 6
10 1 76.997 2.585 bmse000271 6
10 2 4.756 3.262 bmse000271 6
11 1 76.419 2.172 bmse000271 6
11 2 4.761 5.252 bmse000271 6
12 1 86.780 2.228 bmse000271 6
12 2 4.572 4.086 bmse000271 6
13 1 87.294 2.525 bmse000271 6
13 2 4.537 3.701 bmse000271 6
14 1 85.430 2.351 bmse000271 6
14 2 4.511 3.088 bmse000271 6
15 1 78.243 2.854 bmse000271 6
15 2 4.379 2.497 bmse000271 6
16 1 68.465 2.145 bmse000271 6
16 2 4.228 5.160 bmse000271 6
17 1 77.541 2.319 bmse000271 6
17 2 4.105 3.086 bmse000271 6
18 1 79.111 2.760 bmse000271 6
18 2 4.079 2.723 bmse000271 6
19 1 66.655 2.589 bmse000271 6
19 2 4.039 4.265 bmse000271 6
20 1 76.788 2.334 bmse000271 6
20 2 4.000 3.171 bmse000271 6
21 1 74.539 2.338 bmse000271 6
21 2 3.799 7.685 bmse000271 6
22 1 73.311 2.253 bmse000271 6
22 2 3.756 8.751 bmse000271 6
23 1 73.316 2.283 bmse000271 6
23 2 3.745 5.164 bmse000271 6
24 1 72.323 2.813 bmse000271 6
24 2 3.709 2.472 bmse000271 6
25 1 74.540 2.358 bmse000271 6
25 2 3.538 10.358 bmse000271 6
26 1 73.312 2.275 bmse000271 6
26 2 3.430 8.007 bmse000271 6
27 1 73.323 2.015 bmse000271 6
27 2 3.410 6.880 bmse000271 6
stop_
save_