Poulsen IDP/IUP random coil chemical shifts

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]. The script was coded by Alex Maltsev for (now-late) Flemming Poulsen. The version of this page hosted by the University of Copenhagen can be found here.

Sample temperature (Celsius)      pH  

Using GGXGG-based neighbor correction for glycines
Perdeuterated protein

Protein sequence in one-letter code (incorrect symbols will be ignored)

Predicted chemical shifts


[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] Maltsev, A.S., Ying, J., and Bax, A. (2012) Deuterium isotope shifts for backbone H-1, N-15 and C-13 nuclei in intrinsically disordered protein a-synuclein. J Biomol NMR 54:181-191

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last update: Feb 18 2019