SHIFTCOR: Protein Chemical Shift Re-referencing

[gwnmr]

SHIFTCOR website

SHIFTCOR is an automated shift correction program that uses statistical methods to compare and correct SHIFTX-predicted shifts relative to an input set of observed chemical shifts. SHIFTCOR uses several simple statistical approaches and pre-determined cutoff values to identify and correct potential referencing, assignment and typographical errors. SHIFTCOR identifies potential chemical shift referencing problems by comparing the difference between the average value of each set (1Hα, 13Cα, 13Cβ, 13CO, 15N and 1HN) of observed and predicted chemical shifts. The difference between these two averages results in a nucleus-specific chemical shift offset or reference correction.

SHIFTCOR actually generates and reports protein-specific values for each nucleus. The results contains the chemical shift analyses (including lists of potential mis-assignments, estimates of the referencing errors, the estimated error in the calculated reference offset (95% confidence interval), the applied or suggested reference offset, correlation coefficients, RMSD values) and the corrected BMRB formatted chemical shift file (see attached Figure for an example).

Developed by Dr. Wishart's Lab