SHIFTS

SHIFTS


Synopsis

Computes proton chemical shifts from empirical formulas.

Description

SHIFTS is a program for predicting 15N, 13Ca, 13Cb, and 13C' chemical shifts from protein structures. It was developed based on an additive model of chemical shift contributions, corresponding to various conformational effects found in a database of density functional theory (DFT) calculations on more than 2000 peptides. Some empirical extensions were used for covering additional conformation regions and residue types. When experimental shifts are available, an optional refinement process for side-chain orientation can also be carried out, which may help identify problems in either the structure or the shift assignments themselves.

URL

http://casegroup.rutgers.edu/qshifts/about.htm

Versions

NMRbox Version Software Version
1.0.0 5.0.1,
2.0.0 5.1,
3.0.0 5.1,

Keywords

  • Chemical Shift Prediction

Citations

Automated prediction of 15N, 13Calpha, 13Cbeta and 13C chemical shifts in proteins using a density functional database
Xu Xiao-Ping, Case David A,
Journal of biomolecular NMR. 2001; 21(4): 321--333