Random coil chemical shifts for intrinsically disordered proteins

The following Javascript will calculate the random coil chemical shifts for any protein sequence. The chemical shifts and the general sequence correction factors are from [1] whereas the temperature coefficients and the glycine correction factors are from [2]. The principle behind the determination of the sequence correction factors is described in [3]. The correction factors for perdeuteration are from [4]. This newest version includes support for phosphorylated residues pSer, pThr and pTyr. The Javascript was originally coded by Alex Maltsev of the NIH, and later extended by Wouter Boomsma.

Sample temperature (Celsius)      pH  

Using GGXGG-based neighbor correction for glycines
Perdeuterated protein

Protein sequence (e.g. ASRGTAY for standard amino acids or A(pS)RG(pT)A(pY) for phosphorylated residues)


Predicted chemical shifts

  

References: 

[1] Kjaergaard, M. and Poulsen, F.M. (2011) Sequence correction of random coil chemical shifts: correlation between neighbor correction factors and changes in the Ramachandran distribution J. Biomol. NMR 50(2):157-165

[2] Kjaergaard, M., Brander, S. and Poulsen, F.M. (2011) Random coil chemical shifts for intrinsically disordered proteins: Effects of temperature and pH J. Biomol. NMR 49(2):139-49.

[3] Schwarzinger, S., Kroon, G.J., Foss, T.R., Chung. J., Wright, P.E., Dyson, H.J. (2001) Sequence-dependent correction of random coil NMR chemical shifts. JACS 123(13):2970-8.

[4] Cavanagh, J., Fairbrother, W.J., Palmer, A.G., Rance, M. and Skelton, N.J. (2007) Protein NMR Spectroscopy - Principles and practice. 2nd edition. Academic Press