L-citrulline (C6 H13 N3 O3)
bmst000097 Theoretical Data
Entry STAR file: bmst000097.str
Generated Data for: L-citrulline
BMRB Entry DOI: doi:10.13018/BMST000097
PDB file: bmst000097
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Natural Isotopic formula weight: 175.1857200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 178.422 |
| 2 | C4 | 55.584 |
| 3 | N5 | 35.281 |
| 4 | C6 | 30.546 |
| 5 | C7 | 26.151 |
| 6 | C8 | 40.778 |
| 7 | N9 | 91.911 |
| 8 | C10 | 153.937 |
| 9 | N12 | 79.028 |
| 10 | H13 | 6.342 |
| 11 | H14 | 3.583 |
| 12 | H15 | 1.333 |
| 13 | H16 | 1.798 |
| 14 | H17 | 2.179 |
| 15 | H18 | 2.379 |
| 16 | H19 | 2.364 |
| 17 | H20 | 3.802 |
| 18 | H21 | 3.776 |
| 19 | H22 | 3.933 |
| 20 | H23 | 3.436 |
| 21 | H24 | 3.417 |
| 22 | H25 | 3.800 |
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