L-arginine (C6 H14 N4 O2)
bmst000270 Theoretical Data
Entry STAR file: bmst000270.str
Generated Data for: L-arginine
BMRB Entry DOI: doi:10.13018/BMST000270
PDB file: bmst000270
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Natural Isotopic formula weight: 174.2009600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 39.787 |
| 2 | C2 | 55.393 |
| 3 | C3 | 180.619 |
| 4 | C5 | 32.282 |
| 5 | C6 | 29.538 |
| 6 | C7 | 46.644 |
| 7 | N8 | 203.724 |
| 8 | C9 | 146.936 |
| 9 | N10 | 74.072 |
| 10 | N11 | 68.994 |
| 11 | H13 | 2.247 |
| 12 | H14 | 0.690 |
| 13 | H15 | 4.377 |
| 14 | H16 | 2.203 |
| 15 | H17 | 3.000 |
| 16 | H18 | 2.521 |
| 17 | H19 | 3.723 |
| 18 | H20 | 4.031 |
| 19 | H21 | 3.646 |
| 20 | H22 | 3.331 |
| 21 | H23 | 3.144 |
| 22 | H24 | 3.469 |
| 23 | H25 | 3.863 |
| 24 | H26 | 6.533 |
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