S-(5'-adenosyl)-L-methionine (C15 H22 N6 O5 S)
bmst000131 Theoretical Data
Entry STAR file: bmst000131.str
Generated Data for: s-(5'-adenosyl)-L-methionine
BMRB Entry DOI: doi:10.13018/BMST000131
PDB file: bmst000131
Displaying
Natural Isotopic formula weight: 398.4373800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 25.486 |
| 2 | C2 | 160.570 |
| 3 | C3 | 142.041 |
| 4 | C4 | 28.788 |
| 5 | C5 | 44.908 |
| 6 | C6 | 55.983 |
| 7 | C7 | 125.086 |
| 8 | C8 | 160.894 |
| 9 | C9 | 155.038 |
| 10 | C10 | 84.476 |
| 11 | C11 | 79.951 |
| 12 | C12 | 81.213 |
| 13 | C13 | 99.825 |
| 14 | C14 | 57.967 |
| 15 | C15 | 185.219 |
| 16 | N16 | 91.977 |
| 17 | N17 | 34.466 |
| 18 | N18 | 260.799 |
| 19 | N19 | 223.198 |
| 20 | N20 | 271.400 |
| 21 | N21 | 167.733 |
| 22 | H28 | 3.816 |
| 23 | H29 | 3.546 |
| 24 | H30 | 4.204 |
| 25 | H31 | 10.062 |
| 26 | H32 | 8.635 |
| 27 | H33 | 2.647 |
| 28 | H34 | 3.890 |
| 29 | H35 | 3.917 |
| 30 | H36 | 6.232 |
| 31 | H37 | 4.256 |
| 32 | H38 | 4.535 |
| 33 | H39 | 5.809 |
| 34 | H40 | 5.278 |
| 35 | H41 | 5.322 |
| 36 | H42 | 6.927 |
| 37 | H43 | 4.583 |
| 38 | H44 | 6.163 |
| 39 | H45 | 6.722 |
| 40 | H46 | 2.549 |
| 41 | H47 | 1.530 |
| 42 | H48 | 4.114 |
| 43 | H49 | 9.296 |
| 44 | H50 | 7.351 |
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