L(+)-Selenomethionine (C5 H11 N O2 Se)

bmst000195 Theoretical Data

Entry STAR file: bmst000195.str
Generated Data for: L(+)-Selenomethionine
BMRB Entry DOI: doi:10.13018/BMST000195
PDB file: bmst000195

Displaying

Natural Isotopic formula weight: 196.1063400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N138.622
2C259.528
3C3187.879
4C634.612
5C731.796
6C913.562
7H102.309
8H110.783
9H124.320
10H136.562
11H142.523
12H153.201
13H163.278
14H174.191
15H182.963
16H192.929
17H202.432

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