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With this form you can predict 1H, 13C and 15N chemical shifts for your favorite protein using only its PDB file as input. ShiftX uses a unique semi-empirical approach to calculate protein chemical shifts. Tests conducted on 47 different proteins indicate that program is able to achieve correlation coefficients between observed and calculated shifts of 0.911 (HA), 0.980 (CA), 0.996 (CB), 0.863 (CO), 0.909 (N), 0.741 (HN) and 0.907 (side H) with an RMS error of 0.23, 0.98, 1.10, 1.16, 2.43, 0.49, 0.30 ppm respectively.

Please cite the following: Stephen Neal, Alex M. Nip, Haiyan Zhang, David S. Wishart (2003) "Rapid and accurate calculation of protein 1H, 13C and 15N chemical shifts" Journal of Biomolecular NMR, 26:215-240.

Download ShiftX

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To operate this server:

1) Select the type (all, backbone or proton only) of chemical shift you want to predicted.

2) Select the output format you desire (tabular, printer friendly, BMRB format)

3) Type in a valid PDB ID (you have to specify the chain e.g. 2TRXA, 3LYZ_ etc) or select a local PDB file.

4) Press the submit button.

For additional information on how to run SHIFTX click this button

Protein is deuterated Yes No

Select type of chemical shift to be predicted:

Select chemical shift output format:

PDB ID:    OR Select local PDB file

Please click here to view the SHIFTX supplemental materials

For questions or concerns about the SHIFTX website and the standalone program, Contact us