data_bmse000992
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000992
_Entry.Title AMP
_Entry.Version_type update
_Entry.Submission_date 2011-12-23
_Entry.Accession_date 2011-12-23
_Entry.Last_release_date 2013-03-06
_Entry.Original_release_date 2011-12-23
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.31
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000992
_Entry.BMRB_internal_directory_name AMP
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Entry_ID
1 Dan Bearden D. bmse000992
stop_
loop_
_Entry_src.ID
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 'National Institute of Standards and Technology, Hollings Marine Laboratory' NIST bmse000992
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 . . 2012-09-18 2011-12-23 original BMRB 'Original spectra from Birmingham' bmse000992
2 . . 2012-10-17 2011-12-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000992
3 . . 2013-03-06 2011-12-23 update BMRB 'Added PubChem SID 160963311 to database loop' bmse000992
4 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000992
5 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000992
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000992
_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. bmse000992 1
2 T. Barrett T. ? bmse000992 1
3 D. Benson D. A. bmse000992 1
4 S. Bryant S. H. bmse000992 1
5 K. Canese K. ? bmse000992 1
6 V. Chetvenin V. ? bmse000992 1
7 D. Church D. M. bmse000992 1
8 M. DiCuccio M. ? bmse000992 1
9 R. Edgar R. ? bmse000992 1
10 S. Federhen S. ? bmse000992 1
11 L. Geer L. Y. bmse000992 1
12 W. Helmberg W. ? bmse000992 1
13 Y. Kapustin Y. ? bmse000992 1
14 D. Kenton D. L. bmse000992 1
15 O. Khovayko O. ? bmse000992 1
16 D. Lipman D. J. bmse000992 1
17 T. Madden T. L. bmse000992 1
18 D. Maglott D. R. bmse000992 1
19 J. Ostell J. ? bmse000992 1
20 K. Pruitt K. D. bmse000992 1
21 G. Schuler G. D. bmse000992 1
22 L. Schriml L. M. bmse000992 1
23 E. Sequeira E. ? bmse000992 1
24 S. Sherry S. T. bmse000992 1
25 K. Sirotkin K. ? bmse000992 1
26 A. Souvorov A. ? bmse000992 1
27 G. Starchenko G. ? bmse000992 1
28 T. Suzek T. O. bmse000992 1
29 R. Tatusov R. ? bmse000992 1
30 T. Tatusova T. A. bmse000992 1
31 L. Bagner L. ? bmse000992 1
32 E. Yaschenko E. ? bmse000992 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000992
_Assembly.ID 1
_Assembly.Name 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 AMP 1 $AMP yes native no no bmse000992 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_AMP
_Entity.Sf_category entity
_Entity.Sf_framecode AMP
_Entity.Entry_ID bmse000992
_Entity.ID 1
_Entity.Name 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 bmse000992 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 bmse000992
_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 $AMP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000992 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 bmse000992
_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 $AMP 'chemical synthesis' bmse000992 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 bmse000992
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name AMP
_Chem_comp.Type non-polymer
_Chem_comp.InChI_code InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C10 H14 N5 O7 P'
_Chem_comp.Formula_weight 347.2212210000
_Chem_comp.Formula_mono_iso_wt_nat 347.06308434
_Chem_comp.Formula_mono_iso_wt_13C 357.096632718
_Chem_comp.Formula_mono_iso_wt_15N 352.048258806
_Chem_comp.Formula_mono_iso_wt_13C_15N 362.0818071841
_Chem_comp.Image_file_name bmse000992.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000992.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
'Adenosine-5-monophosphoric acid' synonym bmse000992 1
"Adenosine 5'-phosphate" synonym bmse000992 1
Myoston synonym bmse000992 1
'AMP (nucleotide)' synonym bmse000992 1
'Adenosine, mono(dihydrogen phosphate) (ester)' synonym bmse000992 1
5'-AMP synonym bmse000992 1
"5'-Adenylic acid" synonym bmse000992 1
Phosphaden synonym bmse000992 1
A5MP synonym bmse000992 1
'Adenosine phosphate' synonym bmse000992 1
"ADENOSINE 5'-PHOSPHATE" synonym bmse000992 1
Monophosphadenine synonym bmse000992 1
Muskeladenylsaeure synonym bmse000992 1
'Muscle adenylic acid' synonym bmse000992 1
Adenylate synonym bmse000992 1
'Vitamin B8' synonym bmse000992 1
Lycedan synonym bmse000992 1
"Phosphate d'adenosine [INN-French]" synonym bmse000992 1
'Ergadenylic acid' synonym bmse000992 1
"Adenosine 5'-monophosphoric acid" synonym bmse000992 1
Adenovite synonym bmse000992 1
'Adenosine monophosphate' synonym bmse000992 1
'Adenylic acid (VAN)' synonym bmse000992 1
'Fosfato de adenosina [INN-Spanish]' synonym bmse000992 1
Phosaden synonym bmse000992 1
AMP synonym bmse000992 1
'Adenosini phosphas [INN-Latin]' synonym bmse000992 1
"5'-Adenosine monophosphate" synonym bmse000992 1
Cardiomone synonym bmse000992 1
"Adenosine 5'-(dihydrogen phosphate)" synonym bmse000992 1
'Adenosine phosphate [USAN:BAN:INN]' synonym bmse000992 1
"Adenosine 5'-phosphoric acid" synonym bmse000992 1
My-B-Den synonym bmse000992 1
'AMP (VAN)' synonym bmse000992 1
'Adenylic acid' synonym bmse000992 1
Phosphentaside synonym bmse000992 1
Muskeladenosin-phosphorsaeure synonym bmse000992 1
"Adenosine 5'-monophosphate" synonym bmse000992 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/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
;
INCHI na na bmse000992 1
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHI ALATIS 3.003 bmse000992 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
'[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid' IUPAC bmse000992 1
'[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_TRADITIONAL bmse000992 1
'[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_CAS bmse000992 1
'[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_OPENEYE bmse000992 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
isomeric C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O bmse000992 1
canonical C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O bmse000992 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 2.0000 -0.7375 1 bmse000992 1
C3 C 5.2619 -1.2375 2 bmse000992 1
C1 C 6.7523 2.4116 3 bmse000992 1
C5 C 3.7321 -1.7375 4 bmse000992 1
C8 C 2.8660 -2.2375 5 bmse000992 1
C9 C 3.7321 -0.7375 6 bmse000992 1
C4 C 5.9423 1.8252 7 bmse000992 1
C6 C 4.9917 2.1358 8 bmse000992 1
C7 C 4.4025 1.3278 9 bmse000992 1
C10 C 4.9889 0.5178 10 bmse000992 1
N11 N 2.8660 -3.2375 11 bmse000992 1
N12 N 2.0000 -1.7375 12 bmse000992 1
N13 N 2.8660 -0.2375 13 bmse000992 1
N14 N 4.6783 -2.0422 14 bmse000992 1
N15 N 4.6783 -0.4327 15 bmse000992 1
O16 O 4.6844 3.0874 16 bmse000992 1
O17 O 3.4025 1.3296 17 bmse000992 1
O18 O 9.2852 3.1760 18 bmse000992 1
O19 O 9.0615 1.7796 19 bmse000992 1
O20 O 7.8888 3.3997 20 bmse000992 1
O22 O 5.9405 0.8252 21 bmse000992 1
O21 O 7.6651 2.0032 22 bmse000992 1
P23 P 8.4752 2.5896 23 bmse000992 1
H26 H 1.4631 -0.4275 24 bmse000992 1
H27 H 5.8819 -1.2375 25 bmse000992 1
H24 H 7.0999 2.9250 26 bmse000992 1
H25 H 6.3070 2.8430 27 bmse000992 1
H28 H 6.4942 1.5427 28 bmse000992 1
H29 H 5.4309 2.5735 29 bmse000992 1
H30 H 4.1220 1.8807 30 bmse000992 1
H31 H 5.4266 0.0786 31 bmse000992 1
H32 H 2.3291 -3.5475 32 bmse000992 1
H33 H 3.4030 -3.5475 33 bmse000992 1
H34 H 5.1000 3.5475 34 bmse000992 1
H35 H 3.0935 1.8670 35 bmse000992 1
H36 H 9.8512 2.9228 36 bmse000992 1
H37 H 8.8084 1.2136 37 bmse000992 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 bmse000992 1
C3 C2 BMRB bmse000992 1
C1 C3 BMRB bmse000992 1
C5 C4 BMRB bmse000992 1
C8 C5 BMRB bmse000992 1
C9 C6 BMRB bmse000992 1
C4 C7 BMRB bmse000992 1
C6 C8 BMRB bmse000992 1
C7 C9 BMRB bmse000992 1
C10 C10 BMRB bmse000992 1
N11 N11 BMRB bmse000992 1
N12 N12 BMRB bmse000992 1
N13 N13 BMRB bmse000992 1
N14 N14 BMRB bmse000992 1
N15 N15 BMRB bmse000992 1
O16 O16 BMRB bmse000992 1
O17 O17 BMRB bmse000992 1
O18 O18 BMRB bmse000992 1
O19 O19 BMRB bmse000992 1
O20 O20 BMRB bmse000992 1
O22 O21 BMRB bmse000992 1
O21 O22 BMRB bmse000992 1
P23 P23 BMRB bmse000992 1
H26 H24 BMRB bmse000992 1
H27 H25 BMRB bmse000992 1
H24 H26 BMRB bmse000992 1
H25 H27 BMRB bmse000992 1
H28 H28 BMRB bmse000992 1
H29 H29 BMRB bmse000992 1
H30 H30 BMRB bmse000992 1
H31 H31 BMRB bmse000992 1
H32 H32 BMRB bmse000992 1
H33 H33 BMRB bmse000992 1
H34 H34 BMRB bmse000992 1
H35 H35 BMRB bmse000992 1
H36 H36 BMRB bmse000992 1
H37 H37 BMRB bmse000992 1
C2 C2 ALATIS bmse000992 1
C3 C3 ALATIS bmse000992 1
C1 C1 ALATIS bmse000992 1
C5 C5 ALATIS bmse000992 1
C8 C8 ALATIS bmse000992 1
C9 C9 ALATIS bmse000992 1
C4 C4 ALATIS bmse000992 1
C6 C6 ALATIS bmse000992 1
C7 C7 ALATIS bmse000992 1
C10 C10 ALATIS bmse000992 1
N11 N11 ALATIS bmse000992 1
N12 N12 ALATIS bmse000992 1
N13 N13 ALATIS bmse000992 1
N14 N14 ALATIS bmse000992 1
N15 N15 ALATIS bmse000992 1
O16 O16 ALATIS bmse000992 1
O17 O17 ALATIS bmse000992 1
O18 O18 ALATIS bmse000992 1
O19 O19 ALATIS bmse000992 1
O20 O20 ALATIS bmse000992 1
O22 O22 ALATIS bmse000992 1
O21 O21 ALATIS bmse000992 1
P23 P23 ALATIS bmse000992 1
H26 H26 ALATIS bmse000992 1
H27 H27 ALATIS bmse000992 1
H24 H24 ALATIS bmse000992 1
H25 H25 ALATIS bmse000992 1
H28 H28 ALATIS bmse000992 1
H29 H29 ALATIS bmse000992 1
H30 H30 ALATIS bmse000992 1
H31 H31 ALATIS bmse000992 1
H32 H32 ALATIS bmse000992 1
H33 H33 ALATIS bmse000992 1
H34 H34 ALATIS bmse000992 1
H35 H35 ALATIS bmse000992 1
H36 H36 ALATIS bmse000992 1
H37 H37 ALATIS bmse000992 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 bmse000992 1
2 covalent SING C2 N13 bmse000992 1
3 covalent SING C2 H26 bmse000992 1
4 covalent DOUB C3 N14 bmse000992 1
5 covalent SING C3 N15 bmse000992 1
6 covalent SING C3 H27 bmse000992 1
7 covalent SING C4 C1 bmse000992 1
8 covalent SING C1 O21 bmse000992 1
9 covalent SING C1 H24 bmse000992 1
10 covalent SING C1 H25 bmse000992 1
11 covalent DOUB C5 C8 bmse000992 1
12 covalent SING C5 C9 bmse000992 1
13 covalent SING C5 N14 bmse000992 1
14 covalent SING C8 N11 bmse000992 1
15 covalent SING C8 N12 bmse000992 1
16 covalent DOUB C9 N13 bmse000992 1
17 covalent SING C9 N15 bmse000992 1
18 covalent SING C4 C6 bmse000992 1
19 covalent SING C4 O22 bmse000992 1
20 covalent SING C4 H28 bmse000992 1
21 covalent SING C6 C7 bmse000992 1
22 covalent SING C6 O16 bmse000992 1
23 covalent SING C6 H29 bmse000992 1
24 covalent SING C7 C10 bmse000992 1
25 covalent SING C7 O17 bmse000992 1
26 covalent SING C7 H30 bmse000992 1
27 covalent SING C10 N15 bmse000992 1
28 covalent SING C10 O22 bmse000992 1
29 covalent SING C10 H31 bmse000992 1
30 covalent SING N11 H32 bmse000992 1
31 covalent SING N11 H33 bmse000992 1
32 covalent SING O16 H34 bmse000992 1
33 covalent SING O17 H35 bmse000992 1
34 covalent SING O18 P23 bmse000992 1
35 covalent SING O18 H36 bmse000992 1
36 covalent SING O19 P23 bmse000992 1
37 covalent SING O19 H37 bmse000992 1
38 covalent DOUB O20 P23 bmse000992 1
39 covalent SING O21 P23 bmse000992 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 160963311 sid AMP 'matching entry' bmse000992 1
no PubChem 85164859 sid AMP 'matching entry' bmse000992 1
no PubChem 148970 sid AMP 'matching entry' bmse000992 1
no PubChem 6083 cid AMP 'matching entry' bmse000992 1
no PubChem 3322 sid AMP 'matching entry' bmse000992 1
no KEGG C00020 'compound ID' AMP 'matching entry' bmse000992 1
no 'CAS Registry' 162756-82-3 'registry number' AMP 'matching entry' bmse000992 1
no 'CAS Registry' 47286-65-7 'registry number' AMP 'matching entry' bmse000992 1
no 'CAS Registry' 47287-97-8 'registry number' AMP 'matching entry' bmse000992 1
no 'CAS Registry' 53624-78-5 'registry number' AMP 'matching entry' bmse000992 1
no 'CAS Registry' 61-19-8 'registry number' AMP 'matching entry' bmse000992 1
no 'CAS Registry' 67583-85-1 'registry number' AMP 'matching entry' bmse000992 1
no CHEBI 16027 ? AMP 'matching entry' bmse000992 1
no 'Beilstein Handbook Reference' 4-26-00-03615 ? AMP 'matching entry' bmse000992 1
no EINECS 200-500-0 ? AMP 'matching entry' bmse000992 1
no NSC 20264 ? AMP 'matching entry' bmse000992 1
no HSDB 3281 ? AMP 'matching entry' bmse000992 1
no PDB A 'Chemical Component' AMP 'matching entry' bmse000992 1
no PDB AMP 'Chemical Component' AMP 'matching entry' bmse000992 1
no PDB AP7 'Chemical Component' AMP 'matching entry' bmse000992 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 bmse000992 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000992
_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.Entry_ID
_Sample_component.Sample_ID
1 AMP 'natural abundance' 1 $AMP Solute 20 mM sigma/aldrich "Adenosine 5'-monophosphate disodium salt" bmse000992 1
2 D2O ? ? ? Solvent 100 % ? ? bmse000992 1
3 'sodium phosphate' ? ? ? Buffer 200 mM ? ? bmse000992 1
4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000992 1
5 DSS ? ? ? Reference 0.1 % ? ? bmse000992 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 bmse000992
_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 bmse000992 1
temperature 298 K bmse000992 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000992
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000992 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000992 1
Processing bmse000992 1
'Data analysis' bmse000992 1
'Peak picking' bmse000992 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_700
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_700
_NMR_spectrometer.Entry_ID bmse000992
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance II'
_NMR_spectrometer.Field_strength 700
save_
save_TCI_cryoprobe
_NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe
_NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe
_NMR_spectrometer_probe.Entry_ID bmse000992
_NMR_spectrometer_probe.ID 1
_NMR_spectrometer_probe.Details 'single z-axis gradient'
_NMR_spectrometer_probe.Manufacturer Bruker
_NMR_spectrometer_probe.Model 'TCI CryoProbe'
_NMR_spectrometer_probe.Diameter 5
loop_
_NMR_probe.Type
_NMR_probe.Entry_ID
_NMR_probe.NMR_spectrometer_probe_ID
Cryoprobe bmse000992 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000992
_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 '2D J-resolved 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000992 1
2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000992 1
3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000992 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_1H_JRES text/directory nmr/set01/ 'NMR experiment directory' bmse000992 1
1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000992 1
1 01.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000992 1
2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000992 1
2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000992 1
2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000992 1
3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse000992 1
3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000992 1
3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000992 1
3 02.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000992 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 bmse000992
_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 bmse000992 1
C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000992 1
stop_
save_