BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Choline ()

bmst000221 Theoretical Data

Entry STAR file: bmst000221.str
Generated Data for: Choline
BMRB Entry DOI: doi:10.13018/BMST000221
PDB file: bmst000221

Displaying

Natural Isotopic formula weight:

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N253.924
2C358.874
3C470.694
4C561.327
5C655.307
6C755.307
7H81.385
8H95.280
9H105.280
10H114.438
11H124.438
12H134.453
13H144.453
14H154.209
15H164.227
16H174.362
17H184.227
18H194.209
19H204.362
20H214.313

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