L-cysteine (C3 H7 N O2 S)
bmst000265 Theoretical Data
Entry STAR file: bmst000265.str
Generated Data for: L-cysteine
BMRB Entry DOI: doi:10.13018/BMST000265
PDB file: bmst000265
Displaying
Natural Isotopic formula weight: 121.1581800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 35.567 |
| 2 | C2 | 53.592 |
| 3 | C3 | 180.775 |
| 4 | C5 | 29.484 |
| 5 | H8 | 1.427 |
| 6 | H9 | 1.489 |
| 7 | H10 | 4.392 |
| 8 | H11 | 3.765 |
| 9 | H12 | 3.678 |
| 10 | H13 | 3.591 |
| 11 | H14 | 6.451 |
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