Creatine Phosphate (C4 H10 N3 O5 P)
bmst000305 Theoretical Data
Entry STAR file: bmst000305.str
Generated Data for: creatine phosphate
BMRB Entry DOI: doi:10.13018/BMST000305
PDB file: bmst000305
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Natural Isotopic formula weight: 211.1130610000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | P2 | -1.787 |
| 2 | N3 | 161.049 |
| 3 | C4 | 154.134 |
| 4 | N5 | 85.549 |
| 5 | C6 | 50.843 |
| 6 | C7 | 180.720 |
| 7 | N11 | 84.420 |
| 8 | C12 | 35.549 |
| 9 | H14 | 5.406 |
| 10 | H15 | 4.695 |
| 11 | H16 | 3.370 |
| 12 | H17 | 3.637 |
| 13 | H18 | 6.747 |
| 14 | H19 | 6.517 |
| 15 | H20 | 3.535 |
| 16 | H21 | 5.223 |
| 17 | H22 | 3.812 |
| 18 | H23 | 6.859 |
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