Selenomethionine (C5 H11 N O2 Se)

bmst000287 Theoretical Data

Entry STAR file: bmst000287.str
Generated Data for: Selenomethionine
BMRB Entry DOI: doi:10.13018/BMST000287
PDB file: bmst000287

Displaying

Natural Isotopic formula weight: 196.1063400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N435.261
2C556.373
3C629.185
4C730.234
5C811.650
6C9177.994
7H106.378
8H111.318
9H121.626
10H133.612
11H143.281
12H154.428
13H162.341
14H172.679
15H183.086
16H193.000
17H202.504

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