data_bmse000071
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000071
_Entry.Title cAMP
_Entry.Version_type update
_Entry.Submission_date 2006-02-23
_Entry.Accession_date 2006-02-23
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2006-02-23
_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/BMSE000071
_Entry.BMRB_internal_directory_name cAMP
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Entry_ID
1 Qiu Cui ? bmse000071
2 Ian Lewis ? bmse000071
3 Gareth Westler ? bmse000071
4 Mark Anderson E. bmse000071
5 John Markley L. bmse000071
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 bmse000071
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse000071
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 5 bmse000071
'1H chemical shifts' 5 bmse000071
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000071
2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000071
3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000071
4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000071
5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000071
6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000071
7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000071
8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000071
9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000071
10 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000071
11 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000071
12 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000071
13 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000071
14 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000071
15 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000071
16 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000071
17 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000071
18 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000071
19 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000071
20 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164917 to database loop' bmse000071
21 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000071
22 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000071
23 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000071
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000071
_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. bmse000071 1
2 T. Barrett T. ? bmse000071 1
3 D. Benson D. A. bmse000071 1
4 S. Bryant S. H. bmse000071 1
5 K. Canese K. ? bmse000071 1
6 V. Chetvenin V. ? bmse000071 1
7 D. Church D. M. bmse000071 1
8 M. DiCuccio M. ? bmse000071 1
9 R. Edgar R. ? bmse000071 1
10 S. Federhen S. ? bmse000071 1
11 L. Geer L. Y. bmse000071 1
12 W. Helmberg W. ? bmse000071 1
13 Y. Kapustin Y. ? bmse000071 1
14 D. Kenton D. L. bmse000071 1
15 O. Khovayko O. ? bmse000071 1
16 D. Lipman D. J. bmse000071 1
17 T. Madden T. L. bmse000071 1
18 D. Maglott D. R. bmse000071 1
19 J. Ostell J. ? bmse000071 1
20 K. Pruitt K. D. bmse000071 1
21 G. Schuler G. D. bmse000071 1
22 L. Schriml L. M. bmse000071 1
23 E. Sequeira E. ? bmse000071 1
24 S. Sherry S. T. bmse000071 1
25 K. Sirotkin K. ? bmse000071 1
26 A. Souvorov A. ? bmse000071 1
27 G. Starchenko G. ? bmse000071 1
28 T. Suzek T. O. bmse000071 1
29 R. Tatusov R. ? bmse000071 1
30 T. Tatusova T. A. bmse000071 1
31 L. Bagner L. ? bmse000071 1
32 E. Yaschenko E. ? bmse000071 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000071
_Assembly.ID 1
_Assembly.Name 'cyclic AMP'
_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 cAMP 1 $cAMP yes native no no bmse000071 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_cAMP
_Entity.Sf_category entity
_Entity.Sf_framecode cAMP
_Entity.Entry_ID bmse000071
_Entity.ID 1
_Entity.Name 'cyclic AMP'
_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 bmse000071 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 bmse000071
_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 $cAMP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000071 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 bmse000071
_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 $cAMP 'chemical synthesis' bmse000071 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 bmse000071
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name 'cyclic AMP'
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C10 H12 N5 O6 P'
_Chem_comp.Formula_weight 329.2059410000
_Chem_comp.Formula_mono_iso_wt_nat 329.052519654
_Chem_comp.Formula_mono_iso_wt_13C 339.086068032
_Chem_comp.Formula_mono_iso_wt_15N 334.03769412
_Chem_comp.Formula_mono_iso_wt_13C_15N 344.0712424978
_Chem_comp.Image_file_name bmse000071.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000071.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
3',5'-AMP synonym bmse000071 1
"Adenosine 3',5'-phosphate monohydrate" synonym bmse000071 1
"Adenosine 3',5'-cyclophosphate" synonym bmse000071 1
'Adenosine cyclic monophosphate' synonym bmse000071 1
"CYCLIC-3',5'-(HYDROGEN PHOSPHATE)ADENOSINE" synonym bmse000071 1
"3',5'-Cyclic AMP" synonym bmse000071 1
"Adenosine 3',5'-cyclic monophosphate" synonym bmse000071 1
'Cyclic adenylic acid' synonym bmse000071 1
"Adenosine, cyclic 3',5'-(hydrogen phosphate)" synonym bmse000071 1
cAMP synonym bmse000071 1
'Cyclic AMP' synonym bmse000071 1
"cyclic 3',5'-Adenylic acid" synonym bmse000071 1
"Adenosine 3',5'-phosphate" synonym bmse000071 1
"cyclic Adenosine 3',5'-monophosphate" synonym bmse000071 1
"cyclic 3',5'-AMP" synonym bmse000071 1
'cyclic AMP' synonym bmse000071 1
"Adenosine cyclic 3',5'-monophosphate" synonym bmse000071 1
"cyclic Adenosine 3',5'-phosphate" synonym bmse000071 1
"Adenosine 3',5'-monophosphate" synonym bmse000071 1
"Adenosine cyclic 3',5'-phosphate" synonym bmse000071 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/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
;
INCHI na na bmse000071 1
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHI ALATIS 3.003 bmse000071 1
stop_
loop_
_Chem_comp_systematic_name.Name
_Chem_comp_systematic_name.Naming_system
_Chem_comp_systematic_name.Entry_ID
_Chem_comp_systematic_name.Comp_ID
;
(1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-3λ5-phosphabicyclo[4.3.0]nonan-7-ol
;
IUPAC bmse000071 1
;
(1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-3λ5-phosphabicyclo[4.3.0]nonan-7-ol
;
IUPAC_TRADITIONAL bmse000071 1
;
(1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-3λ5-phosphabicyclo[4.3.0]nonan-7-ol
;
IUPAC_CAS bmse000071 1
;
(1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-3λ5-phosphabicyclo[4.3.0]nonan-7-ol
;
IUPAC_OPENEYE bmse000071 1
;
(1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-3λ5-phosphabicyclo[4.3.0]nonan-7-ol
;
IUPAC_SYSTEMATIC bmse000071 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
isomeric C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O bmse000071 1
canonical C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O bmse000071 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
C2 C 8.6936 1.7255 1 bmse000071 1
C3 C 8.1555 -1.5303 2 bmse000071 1
C1 C 4.1760 -1.7255 3 bmse000071 1
C5 C 9.1060 -0.2315 4 bmse000071 1
C8 C 9.8503 0.4364 5 bmse000071 1
C9 C 8.1555 0.0792 6 bmse000071 1
C4 C 5.0421 -1.2255 7 bmse000071 1
C6 C 5.9883 0.0792 8 bmse000071 1
C7 C 5.0421 -0.2255 9 bmse000071 1
C10 C 6.5719 -0.7255 10 bmse000071 1
N11 N 10.8008 0.1257 11 bmse000071 1
N12 N 9.6441 1.4149 12 bmse000071 1
N13 N 7.9493 1.0577 13 bmse000071 1
N14 N 9.1017 -1.2255 14 bmse000071 1
N15 N 7.5719 -0.7255 15 bmse000071 1
O16 O 6.2989 1.0297 16 bmse000071 1
O17 O 2.3100 -0.2255 17 bmse000071 1
O18 O 2.8100 0.6405 18 bmse000071 1
O19 O 3.3100 -1.2255 19 bmse000071 1
O20 O 5.9883 -1.5303 20 bmse000071 1
O21 O 4.1760 0.2745 21 bmse000071 1
P22 P 3.3100 -0.2255 22 bmse000071 1
H25 H 8.5657 2.3322 23 bmse000071 1
H26 H 7.9629 -2.1196 24 bmse000071 1
H23 H 3.7775 -2.2005 25 bmse000071 1
H24 H 4.5746 -2.2005 26 bmse000071 1
H27 H 5.1267 -2.0210 27 bmse000071 1
H28 H 6.6008 0.1754 28 bmse000071 1
H29 H 5.1267 0.5700 29 bmse000071 1
H30 H 6.8536 -1.2778 30 bmse000071 1
H31 H 11.2623 0.5398 31 bmse000071 1
H32 H 10.9287 -0.4810 32 bmse000071 1
H33 H 5.8849 1.4912 33 bmse000071 1
H34 H 2.0000 -0.7625 34 bmse000071 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
C2 C1 BMRB bmse000071 1
C3 C2 BMRB bmse000071 1
C1 C3 BMRB bmse000071 1
C5 C4 BMRB bmse000071 1
C8 C5 BMRB bmse000071 1
C9 C6 BMRB bmse000071 1
C4 C7 BMRB bmse000071 1
C6 C8 BMRB bmse000071 1
C7 C9 BMRB bmse000071 1
C10 C10 BMRB bmse000071 1
N11 N11 BMRB bmse000071 1
N12 N12 BMRB bmse000071 1
N13 N13 BMRB bmse000071 1
N14 N14 BMRB bmse000071 1
N15 N15 BMRB bmse000071 1
O16 O16 BMRB bmse000071 1
O17 O17 BMRB bmse000071 1
O18 O18 BMRB bmse000071 1
O19 O19 BMRB bmse000071 1
O20 O20 BMRB bmse000071 1
O21 O21 BMRB bmse000071 1
P22 P22 BMRB bmse000071 1
H25 H23 BMRB bmse000071 1
H26 H24 BMRB bmse000071 1
H23 H25 BMRB bmse000071 1
H24 H26 BMRB bmse000071 1
H27 H27 BMRB bmse000071 1
H28 H28 BMRB bmse000071 1
H29 H29 BMRB bmse000071 1
H30 H30 BMRB bmse000071 1
H31 H31 BMRB bmse000071 1
H32 H32 BMRB bmse000071 1
H33 H33 BMRB bmse000071 1
H34 H34 BMRB bmse000071 1
C2 C2 ALATIS bmse000071 1
C3 C3 ALATIS bmse000071 1
C1 C1 ALATIS bmse000071 1
C5 C5 ALATIS bmse000071 1
C8 C8 ALATIS bmse000071 1
C9 C9 ALATIS bmse000071 1
C4 C4 ALATIS bmse000071 1
C6 C6 ALATIS bmse000071 1
C7 C7 ALATIS bmse000071 1
C10 C10 ALATIS bmse000071 1
N11 N11 ALATIS bmse000071 1
N12 N12 ALATIS bmse000071 1
N13 N13 ALATIS bmse000071 1
N14 N14 ALATIS bmse000071 1
N15 N15 ALATIS bmse000071 1
O16 O16 ALATIS bmse000071 1
O17 O17 ALATIS bmse000071 1
O18 O18 ALATIS bmse000071 1
O19 O19 ALATIS bmse000071 1
O20 O20 ALATIS bmse000071 1
O21 O21 ALATIS bmse000071 1
P22 P22 ALATIS bmse000071 1
H25 H25 ALATIS bmse000071 1
H26 H26 ALATIS bmse000071 1
H23 H23 ALATIS bmse000071 1
H24 H24 ALATIS bmse000071 1
H27 H27 ALATIS bmse000071 1
H28 H28 ALATIS bmse000071 1
H29 H29 ALATIS bmse000071 1
H30 H30 ALATIS bmse000071 1
H31 H31 ALATIS bmse000071 1
H32 H32 ALATIS bmse000071 1
H33 H33 ALATIS bmse000071 1
H34 H34 ALATIS bmse000071 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 DOUB C2 N12 bmse000071 1
2 covalent SING C2 N13 bmse000071 1
3 covalent SING C2 H25 bmse000071 1
4 covalent DOUB C3 N14 bmse000071 1
5 covalent SING C3 N15 bmse000071 1
6 covalent SING C3 H26 bmse000071 1
7 covalent SING C1 C4 bmse000071 1
8 covalent SING C1 O19 bmse000071 1
9 covalent SING C1 H23 bmse000071 1
10 covalent SING C1 H24 bmse000071 1
11 covalent DOUB C5 C8 bmse000071 1
12 covalent SING C5 C9 bmse000071 1
13 covalent SING C5 N14 bmse000071 1
14 covalent SING C8 N11 bmse000071 1
15 covalent SING C8 N12 bmse000071 1
16 covalent DOUB C9 N13 bmse000071 1
17 covalent SING C9 N15 bmse000071 1
18 covalent SING C4 C7 bmse000071 1
19 covalent SING C4 O20 bmse000071 1
20 covalent SING C4 H27 bmse000071 1
21 covalent SING C6 C7 bmse000071 1
22 covalent SING C6 C10 bmse000071 1
23 covalent SING C6 O16 bmse000071 1
24 covalent SING C6 H28 bmse000071 1
25 covalent SING C7 O21 bmse000071 1
26 covalent SING C7 H29 bmse000071 1
27 covalent SING C10 N15 bmse000071 1
28 covalent SING C10 O20 bmse000071 1
29 covalent SING C10 H30 bmse000071 1
30 covalent SING N11 H31 bmse000071 1
31 covalent SING N11 H32 bmse000071 1
32 covalent SING O16 H33 bmse000071 1
33 covalent SING O17 P22 bmse000071 1
34 covalent SING O17 H34 bmse000071 1
35 covalent DOUB O18 P22 bmse000071 1
36 covalent SING O19 P22 bmse000071 1
37 covalent SING O21 P22 bmse000071 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 85164917 sid 'cyclic AMP' 'matching entry' bmse000071 1
no PubChem 148964 sid 'cyclic AMP' 'matching entry' bmse000071 1
no PubChem 6076 cid 'cyclic AMP' 'matching entry' bmse000071 1
no PubChem 3854 sid 'cyclic AMP' 'matching entry' bmse000071 1
no KEGG C00575 'compound ID' 'cyclic AMP' 'matching entry' bmse000071 1
no 'CAS Registry' 11002-78-1 'registry number' 'cyclic AMP' 'matching entry' bmse000071 1
no 'CAS Registry' 37839-81-9 'registry number' 'cyclic AMP' 'matching entry' bmse000071 1
no 'CAS Registry' 60-92-4 'registry number' 'cyclic AMP' 'matching entry' bmse000071 1
no CHEBI 17489 ? 'cyclic AMP' 'matching entry' bmse000071 1
no 'Beilstein Handbook Reference' 4-26-00-03618 ? 'cyclic AMP' 'matching entry' bmse000071 1
no EINECS 200-492-9 ? 'cyclic AMP' 'matching entry' bmse000071 1
no CCRIS 4291 ? 'cyclic AMP' 'matching entry' bmse000071 1
no NSC 94017 ? 'cyclic AMP' 'matching entry' bmse000071 1
no PDB CMP 'Chemical Component' 'cyclic AMP' 'matching entry' bmse000071 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 bmse000071 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000071
_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 "3',5'-Cyclic AMP" 'natural abundance' 1 $cAMP Solute 100 mM Calzyme 'cyclic AMP, monosodium salt' 13-5-10 bmse000071 1
2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000071 1
3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000071 1
4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000071 1
5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000071 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 bmse000071
_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 bmse000071 1
temperature 298 K bmse000071 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000071
_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' bmse000071 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Processing bmse000071 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID bmse000071
_Software.ID 2
_Software.Name XWIN-NMR
_Software.Version 3.5
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000071 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000071 2
Processing bmse000071 2
'Data analysis' bmse000071 2
'Peak picking' bmse000071 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID bmse000071
_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' bmse000071 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000071 3
'Peak picking' bmse000071 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID bmse000071
_Software.ID 4
_Software.Name NUTS
_Software.Version '1D Version - 20060331'
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Acorn NMR Inc.' bmse000071 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Data analysis' bmse000071 4
'Peak picking' bmse000071 4
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 bmse000071
_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 bmse000071
_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 bmse000071 1
2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000071 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000071 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000071 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000071 1
6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000071 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' bmse000071 1
1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000071 1
1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000071 1
2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000071 1
2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000071 1
2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000071 1
3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000071 1
3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000071 1
3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000071 1
4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000071 1
4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000071 1
4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000071 1
5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000071 1
5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000071 1
5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000071 1
6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000071 1
6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000071 1
6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000071 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 bmse000071
_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 bmse000071 1
C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000071 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 bmse000071
_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 bmse000071 1
2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000071 1
3 '1D 13C' 1 $sample_1 bmse000071 1
4 '1D DEPT90' 1 $sample_1 bmse000071 1
5 '1D DEPT135' 1 $sample_1 bmse000071 1
6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000071 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 bmse000071 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 1 1 1 C2 C 13 155.523 1 C1 'Theoretical calculations used for assignment' bmse000071 1
2 1 1 1 C3 C 13 142.343 1 C2 'Theoretical calculations used for assignment' bmse000071 1
3 1 1 1 C1 C 13 70.044 1 C3 ? bmse000071 1
4 1 1 1 C5 C 13 121.205 1 C4 'Theoretical calculations used for assignment' bmse000071 1
5 1 1 1 C10 C 13 94.215 1 C10 ? bmse000071 1
6 1 1 1 H25 H 1 8.137 1 H23 ? bmse000071 1
7 1 1 1 H26 H 1 8.168 1 H24 ? bmse000071 1
8 1 1 1 H23 H 1 4.451 1 H25 ? bmse000071 1
9 1 1 1 H24 H 1 4.451 1 H26 ? bmse000071 1
10 1 1 1 H30 H 1 6.11 1 H30 ? bmse000071 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 bmse000071
_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 bmse000071 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
1 $software_2 bmse000071 1
2 $software_4 bmse000071 1
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000071 1
2 bmse000071 1
3 bmse000071 1
4 bmse000071 1
5 bmse000071 1
6 bmse000071 1
7 bmse000071 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 8.168 s bmse000071 1
2 1 8.137 s bmse000071 1
3 1 6.11 s bmse000071 1
4 1 4.744 d bmse000071 1
5 1 4.727 s bmse000071 1
6 1 4.451 dm bmse000071 1
7 1 4.353 d bmse000071 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 8.168 1 1 1 H26 bmse000071 1
2 1 8.137 1 1 1 H25 bmse000071 1
3 1 6.11 1 1 1 H30 bmse000071 1
6 1 4.451 1 1 1 H23 bmse000071 1
6 1 4.451 1 1 1 H24 bmse000071 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000071 1
2 bmse000071 1
3 bmse000071 1
4 bmse000071 1
5 bmse000071 1
6 bmse000071 1
7 bmse000071 1
8 bmse000071 1
9 bmse000071 1
10 bmse000071 1
11 bmse000071 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 3.387 Height bmse000071 1
2 3.487 Height bmse000071 1
3 3.137 Height bmse000071 1
4 1.193 Height bmse000071 1
5 2.779 Height bmse000071 1
6 0.701 Height bmse000071 1
7 0.733 Height bmse000071 1
8 0.751 Height bmse000071 1
9 0.726 Height bmse000071 1
10 2.939 Height bmse000071 1
11 2.305 Height bmse000071 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 8.167 bmse000071 1
2 1 8.136 bmse000071 1
3 1 6.109 bmse000071 1
4 1 4.749 bmse000071 1
5 1 4.724 bmse000071 1
6 1 4.586 bmse000071 1
7 1 4.576 bmse000071 1
8 1 4.535 bmse000071 1
9 1 4.524 bmse000071 1
10 1 4.356 bmse000071 1
11 1 4.340 bmse000071 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 bmse000071
_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' 22123.8938053097 bmse000071 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
1 $software_2 bmse000071 2
2 $software_4 bmse000071 2
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000071 2
2 bmse000071 2
3 bmse000071 2
4 bmse000071 2
5 bmse000071 2
6 bmse000071 2
7 bmse000071 2
8 bmse000071 2
9 bmse000071 2
10 bmse000071 2
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 158.033 s bmse000071 2
2 1 155.523 ? bmse000071 2
3 1 150.772 ? bmse000071 2
4 1 142.343 ? bmse000071 2
5 1 121.205 ? bmse000071 2
6 1 94.215 ? bmse000071 2
7 1 80.002 d bmse000071 2
8 1 74.983 d bmse000071 2
9 1 74.486 d bmse000071 2
10 1 70.044 d bmse000071 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
2 1 155.523 1 1 1 C2 bmse000071 2
4 1 142.343 1 1 1 C3 bmse000071 2
5 1 121.205 1 1 1 C5 bmse000071 2
6 1 94.215 1 1 1 C10 bmse000071 2
10 1 70.044 1 1 1 C1 bmse000071 2
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse000071 2
2 bmse000071 2
3 bmse000071 2
4 bmse000071 2
5 bmse000071 2
6 bmse000071 2
7 bmse000071 2
8 bmse000071 2
9 bmse000071 2
10 bmse000071 2
11 bmse000071 2
12 bmse000071 2
13 bmse000071 2
14 bmse000071 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 28.948 Height bmse000071 2
2 70.976 Height bmse000071 2
3 28.757 Height bmse000071 2
4 69.476 Height bmse000071 2
5 21.860 Height bmse000071 2
6 97.369 Height bmse000071 2
7 48.513 Height bmse000071 2
8 47.962 Height bmse000071 2
9 47.383 Height bmse000071 2
10 47.665 Height bmse000071 2
11 45.515 Height bmse000071 2
12 46.892 Height bmse000071 2
13 36.710 Height bmse000071 2
14 32.584 Height bmse000071 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 1 158.052 bmse000071 2
2 1 155.544 bmse000071 2
3 1 150.785 bmse000071 2
4 1 142.368 bmse000071 2
5 1 121.224 bmse000071 2
6 1 94.223 bmse000071 2
7 1 80.038 bmse000071 2
8 1 79.990 bmse000071 2
9 1 75.037 bmse000071 2
10 1 74.959 bmse000071 2
11 1 74.521 bmse000071 2
12 1 74.479 bmse000071 2
13 1 70.098 bmse000071 2
14 1 70.021 bmse000071 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 bmse000071
_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' 17123.2876712329 bmse000071 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 bmse000071 3
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000071 3
2 bmse000071 3
3 bmse000071 3
4 bmse000071 3
5 bmse000071 3
6 bmse000071 3
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 155.527 s bmse000071 3
2 1 142.351 ? bmse000071 3
3 1 94.214 ? bmse000071 3
4 1 79.999 d bmse000071 3
5 1 74.982 d bmse000071 3
6 1 74.488 d bmse000071 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 1 155.527 1 1 1 C2 bmse000071 3
2 1 142.351 1 1 1 C3 bmse000071 3
3 1 94.214 1 1 1 C10 bmse000071 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 bmse000071
_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' 17123.2876712329 bmse000071 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 bmse000071 4
stop_
loop_
_Peak.ID
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 bmse000071 4
2 bmse000071 4
3 bmse000071 4
4 bmse000071 4
5 bmse000071 4
6 bmse000071 4
7 bmse000071 4
stop_
loop_
_Peak_char.Peak_ID
_Peak_char.Spectral_dim_ID
_Peak_char.Chem_shift_val
_Peak_char.Phase_val
_Peak_char.Coupling_pattern
_Peak_char.Entry_ID
_Peak_char.Spectral_peak_list_ID
1 1 155.532 positive s bmse000071 4
2 1 142.351 positive ? bmse000071 4
3 1 94.214 positive ? bmse000071 4
4 1 80.004 positive d bmse000071 4
5 1 74.977 positive d bmse000071 4
6 1 74.488 positive d bmse000071 4
7 1 70.053 negative d bmse000071 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 1 155.532 1 1 1 C2 bmse000071 4
2 1 142.351 1 1 1 C3 bmse000071 4
3 1 94.214 1 1 1 C10 bmse000071 4
7 1 70.053 1 1 1 C1 bmse000071 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 bmse000071
_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' 4807.69230769231 bmse000071 5
2 C 13 'Full C' 11068.0686220255 bmse000071 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 bmse000071 5
3 $software_3 bmse000071 5
stop_
loop_
_Peak.ID
_Peak.Details
_Peak.Entry_ID
_Peak.Spectral_peak_list_ID
1 '1 bond' bmse000071 5
2 ? bmse000071 5
3 ? bmse000071 5
4 ? bmse000071 5
5 ? bmse000071 5
6 ? bmse000071 5
7 ? bmse000071 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 8.176 bmse000071 5
1 2 142.353 bmse000071 5
2 1 8.145 bmse000071 5
2 2 155.543 bmse000071 5
3 1 6.117 bmse000071 5
3 2 94.225 bmse000071 5
4 1 4.746 bmse000071 5
4 2 80.046 bmse000071 5
5 1 4.725 bmse000071 5
5 2 75.034 bmse000071 5
6 1 4.446 bmse000071 5
6 2 70.102 bmse000071 5
7 1 4.353 bmse000071 5
7 2 74.537 bmse000071 5
stop_
loop_
_Assigned_peak_chem_shift.Peak_ID
_Assigned_peak_chem_shift.Spectral_dim_ID
_Assigned_peak_chem_shift.Val
_Assigned_peak_chem_shift.Entity_ID
_Assigned_peak_chem_shift.Comp_index_ID
_Assigned_peak_chem_shift.Comp_ID
_Assigned_peak_chem_shift.Atom_ID
_Assigned_peak_chem_shift.Entry_ID
_Assigned_peak_chem_shift.Spectral_peak_list_ID
1 1 8.176 1 1 1 H26 bmse000071 5
1 2 142.353 1 1 1 C3 bmse000071 5
2 1 8.145 1 1 1 H25 bmse000071 5
2 2 155.543 1 1 1 C2 bmse000071 5
3 1 6.117 1 1 1 H30 bmse000071 5
3 2 94.225 1 1 1 C10 bmse000071 5
6 1 4.446 1 1 1 H23 bmse000071 5
6 1 4.446 1 1 1 H24 bmse000071 5
6 2 70.102 1 1 1 C1 bmse000071 5
stop_
save_