BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

L(-)-Glutathione, Oxidized ()

bmst000188 Theoretical Data

Entry STAR file: bmst000188.str
Generated Data for: L(-)-Glutathione, oxidized
BMRB Entry DOI: doi:10.13018/BMST000188
PDB file: bmst000188

Displaying

Natural Isotopic formula weight:

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N139.047
2C259.691
3C3188.020
4C632.313
5C736.709
6C8178.530
7N10123.284
8C1153.171
9C12176.984
10C1442.683
11N16116.589
12C1744.168
13C18180.938
14N21122.621
15C2242.320
16C23181.904
17C26181.308
18C2853.320
19N29131.609
20C3040.222
21C3255.301
22C33190.328
23N3632.900
24C3730.077
25C3835.741
26C39184.656
27H412.302
28H420.892
29H434.306
30H446.522
31H453.272
32H463.013
33H473.113
34H483.670
35H497.448
36H504.624
37H515.018
38H523.271
39H536.901
40H544.222
41H556.345
42H5611.067
43H579.201
44H584.500
45H596.047
46H606.490
47H615.273
48H625.840
49H634.204
50H643.738
51H654.132
52H666.526
53H671.314
54H681.691
55H692.898
56H703.276
57H712.917
58H724.837

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773