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 Reduced ()

bmst000189 Theoretical Data

Entry STAR file: bmst000189.str
Generated Data for: L-Glutathione reduced
BMRB Entry DOI: doi:10.13018/BMST000189
PDB file: bmst000189

Displaying

Natural Isotopic formula weight:

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N139.181
2C259.853
3C3187.984
4C632.184
5C736.672
6C8178.983
7N10124.590
8C1158.593
9C12179.321
10C1429.246
11N16111.972
12C1742.555
13C18182.383
14H212.307
15H220.889
16H234.287
17H246.520
18H253.283
19H263.012
20H273.120
21H283.682
22H297.443
23H304.641
24H314.401
25H323.204
26H337.651
27H344.560
28H356.087
29H366.486
30H374.121

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