2'-Deoxyguanosine 5'-triphosphate (C10 H16 N5 O13 P3)
bmst000158 Theoretical Data
Entry STAR file: bmst000158.str
Generated Data for: 2'-Deoxyguanosine 5'-triphosphate
BMRB Entry DOI: doi:10.13018/BMST000158
PDB file: bmst000158
Displaying
Natural Isotopic formula weight: 507.1810230000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P1 | -3.138 |
| 2 | P2 | -0.935 |
| 3 | P3 | 5.477 |
| 4 | N17 | 76.523 |
| 5 | N18 | 162.240 |
| 6 | N19 | 106.464 |
| 7 | N20 | 243.250 |
| 8 | N21 | 293.566 |
| 9 | C22 | 69.191 |
| 10 | C23 | 92.509 |
| 11 | C24 | 87.451 |
| 12 | C25 | 74.056 |
| 13 | C26 | 40.785 |
| 14 | C27 | 145.488 |
| 15 | C28 | 135.176 |
| 16 | C29 | 161.794 |
| 17 | C30 | 124.449 |
| 18 | C31 | 127.486 |
| 19 | H32 | 8.002 |
| 20 | H33 | 8.278 |
| 21 | H34 | 4.941 |
| 22 | H35 | 6.521 |
| 23 | H36 | 0.618 |
| 24 | H37 | 4.897 |
| 25 | H38 | 4.259 |
| 26 | H39 | 8.731 |
| 27 | H40 | 5.645 |
| 28 | H41 | 5.204 |
| 29 | H42 | 7.663 |
| 30 | H43 | 5.148 |
| 31 | H44 | 4.966 |
| 32 | H45 | 3.712 |
| 33 | H46 | 2.839 |
| 34 | H47 | 8.060 |
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