L-Arginine L-Glutamate (C11 H23 N5 O6)
bmst000186 Theoretical Data
Entry STAR file: bmst000186.str
Generated Data for: L-Arginine L-Glutamate
BMRB Entry DOI: doi:10.13018/BMST000186
PDB file: bmst000186
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Natural Isotopic formula weight: 321.3302200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 31.669 |
| 2 | C2 | 33.905 |
| 3 | C3 | 49.485 |
| 4 | C4 | 57.448 |
| 5 | N5 | 203.961 |
| 6 | C6 | 191.916 |
| 7 | N7 | 35.539 |
| 8 | C8 | 153.992 |
| 9 | N11 | 74.222 |
| 10 | N12 | 68.981 |
| 11 | C13 | 32.038 |
| 12 | C14 | 56.783 |
| 13 | C15 | 34.393 |
| 14 | C16 | 190.553 |
| 15 | N17 | 33.379 |
| 16 | C18 | 184.938 |
| 17 | H23 | 2.605 |
| 18 | H24 | 4.077 |
| 19 | H25 | 2.648 |
| 20 | H26 | 2.270 |
| 21 | H27 | 3.960 |
| 22 | H28 | 3.756 |
| 23 | H29 | 4.216 |
| 24 | H30 | 1.259 |
| 25 | H31 | 1.505 |
| 26 | H32 | 6.265 |
| 27 | H33 | 3.396 |
| 28 | H34 | 3.187 |
| 29 | H35 | 3.471 |
| 30 | H36 | 3.867 |
| 31 | H37 | 3.076 |
| 32 | H38 | 3.053 |
| 33 | H39 | 4.063 |
| 34 | H40 | 2.971 |
| 35 | H41 | 4.840 |
| 36 | H42 | 1.306 |
| 37 | H43 | 1.706 |
| 38 | H44 | 6.447 |
| 39 | H45 | 6.242 |
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