ATP (C10 H16 N5 O13 P3)
bmst000033 Theoretical Data
Entry STAR file: bmst000033.str
Generated Data for: ATP
BMRB Entry DOI: doi:10.13018/BMST000033
PDB file: bmst000033
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Natural Isotopic formula weight: 507.1810230000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 159.053 |
| 2 | C2 | 145.589 |
| 3 | C3 | 73.486 |
| 4 | C4 | 126.028 |
| 5 | C5 | 160.544 |
| 6 | C6 | 154.886 |
| 7 | C7 | 93.270 |
| 8 | C8 | 80.283 |
| 9 | C9 | 84.474 |
| 10 | C10 | 100.254 |
| 11 | N11 | 86.399 |
| 12 | N12 | 256.886 |
| 13 | N13 | 232.320 |
| 14 | N14 | 263.251 |
| 15 | N15 | 178.298 |
| 16 | P29 | 0.726 |
| 17 | P30 | 1.330 |
| 18 | P31 | -7.249 |
| 19 | H32 | 9.883 |
| 20 | H33 | 9.186 |
| 21 | H34 | 5.262 |
| 22 | H35 | 5.061 |
| 23 | H36 | 5.346 |
| 24 | H37 | 4.948 |
| 25 | H38 | 5.191 |
| 26 | H39 | 7.158 |
| 27 | H40 | 5.516 |
| 28 | H41 | 6.273 |
| 29 | H42 | 0.559 |
| 30 | H43 | 7.175 |
| 31 | H44 | 4.668 |
| 32 | H45 | 7.090 |
| 33 | H46 | 4.637 |
| 34 | H47 | 7.456 |
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