L-cystine (C6 H12 N2 O4 S2)
bmst000264 Theoretical Data
Entry STAR file: bmst000264.str
Generated Data for: L-cystine
BMRB Entry DOI: doi:10.13018/BMST000264
PDB file: bmst000264
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Natural Isotopic formula weight: 240.3004800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 55.126 |
| 2 | C2 | 42.917 |
| 3 | C3 | 178.641 |
| 4 | N4 | 39.531 |
| 5 | C9 | 42.919 |
| 6 | C10 | 55.129 |
| 7 | C11 | 178.641 |
| 8 | N12 | 39.529 |
| 9 | H15 | 4.709 |
| 10 | H16 | 3.958 |
| 11 | H17 | 4.277 |
| 12 | H18 | 1.722 |
| 13 | H19 | 1.068 |
| 14 | H20 | 6.426 |
| 15 | H21 | 3.957 |
| 16 | H22 | 4.278 |
| 17 | H23 | 4.709 |
| 18 | H24 | 1.723 |
| 19 | H25 | 1.068 |
| 20 | H26 | 6.426 |
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