D-Citrulline (C6 H13 N3 O3)
bmst000175 Theoretical Data
Entry STAR file: bmst000175.str
Generated Data for: D-Citrulline
BMRB Entry DOI: doi:10.13018/BMST000175
PDB file: bmst000175
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Natural Isotopic formula weight: 175.1857200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 162.685 |
| 2 | C2 | 190.905 |
| 3 | N5 | 93.766 |
| 4 | C6 | 56.694 |
| 5 | N7 | 80.295 |
| 6 | N9 | 33.746 |
| 7 | C10 | 45.666 |
| 8 | C11 | 33.456 |
| 9 | C12 | 28.348 |
| 10 | H13 | 3.273 |
| 11 | H14 | 4.185 |
| 12 | H15 | 4.143 |
| 13 | H16 | 3.573 |
| 14 | H17 | 6.421 |
| 15 | H18 | 1.300 |
| 16 | H19 | 1.624 |
| 17 | H20 | 3.841 |
| 18 | H21 | 3.540 |
| 19 | H22 | 2.702 |
| 20 | H23 | 2.309 |
| 21 | H24 | 2.691 |
| 22 | H25 | 3.583 |
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