Entry STAR file: bmst000230.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000230
PDB file: bmst000230
Natural Isotopic formula weight: 580.2853020000
Shift ID | Atom ID | Value |
---|---|---|
1 | P1 | -11.455 |
2 | P2 | -10.478 |
3 | N21 | 156.765 |
4 | N22 | 166.146 |
5 | C23 | 74.143 |
6 | C24 | 103.011 |
7 | C25 | 110.130 |
8 | C26 | 89.105 |
9 | C27 | 69.865 |
10 | C28 | 77.770 |
11 | C29 | 77.951 |
12 | C30 | 71.673 |
13 | C31 | 73.766 |
14 | C32 | 85.650 |
15 | C33 | 174.834 |
16 | C34 | 157.140 |
17 | C35 | 166.920 |
18 | C36 | 151.728 |
19 | C37 | 108.878 |
20 | H38 | 7.512 |
21 | H39 | 9.282 |
22 | H40 | 5.310 |
23 | H41 | 3.515 |
24 | H42 | 0.962 |
25 | H43 | 2.338 |
26 | H44 | 0.922 |
27 | H45 | 9.632 |
28 | H46 | 7.233 |
29 | H47 | 5.543 |
30 | H48 | 5.598 |
31 | H49 | 6.786 |
32 | H50 | 6.051 |
33 | H51 | 5.492 |
34 | H52 | 5.605 |
35 | H53 | 4.923 |
36 | H54 | 5.823 |
37 | H55 | 5.292 |
38 | H56 | 5.680 |
39 | H57 | 5.171 |
40 | H58 | 8.349 |
41 | H59 | 6.825 |
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