BMRB

Biological Magnetic Resonance Data Bank


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

Citrate ()

bmst000057 Theoretical Data

Entry STAR file: bmst000057.str
Generated Data for: citrate
BMRB Entry DOI: doi:10.13018/BMST000057
PDB file: bmst000057

Displaying

Natural Isotopic formula weight:

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C139.533
2C237.308
3C3176.465
4C4183.128
5C5182.676
6C679.063
7H144.127
8H153.292
9H164.262
10H175.557
11H186.778
12H196.864
13H206.665
14H214.851

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