Entry STAR file: bmst000059.str
Generated Data for: creatine
BMRB Entry DOI: doi:10.13018/BMST000059
PDB file: bmst000059
Natural Isotopic formula weight: 131.1331600000
Shift ID | Atom ID | Value |
---|---|---|
1 | C1 | 154.372 |
2 | N2 | 71.482 |
3 | N3 | 203.548 |
4 | C4 | 176.480 |
5 | C5 | 53.186 |
6 | N7 | 79.775 |
7 | C9 | 37.755 |
8 | H10 | 6.871 |
9 | H11 | 4.734 |
10 | H12 | 4.499 |
11 | H13 | 2.786 |
12 | H14 | 3.690 |
13 | H15 | 6.481 |
14 | H16 | 4.331 |
15 | H17 | 4.898 |
16 | H18 | 3.026 |
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