Entry STAR file: bmst000219.str
Generated Data for: CDP
BMRB Entry DOI: doi:10.13018/BMST000219
PDB file: bmst000219
Natural Isotopic formula weight: 403.1764220000
Shift ID | Atom ID | Value |
---|---|---|
1 | P1 | -20.723 |
2 | P2 | -8.812 |
3 | N14 | 94.219 |
4 | N15 | 162.219 |
5 | N16 | 233.409 |
6 | C17 | 72.177 |
7 | C18 | 98.711 |
8 | C19 | 93.868 |
9 | C20 | 82.294 |
10 | C21 | 73.720 |
11 | C22 | 163.524 |
12 | C23 | 168.979 |
13 | C24 | 151.380 |
14 | C25 | 98.468 |
15 | H26 | 4.316 |
16 | H27 | 4.144 |
17 | H28 | 7.748 |
18 | H29 | 7.516 |
19 | H30 | 4.065 |
20 | H31 | 5.415 |
21 | H32 | 5.004 |
22 | H33 | 5.382 |
23 | H34 | 5.313 |
24 | H35 | 6.869 |
25 | H36 | 5.765 |
26 | H37 | 4.457 |
27 | H38 | 4.659 |
28 | H39 | 9.879 |
29 | H40 | 7.136 |
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