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RC_3JHNHa Server:
IDP random coil 3JHNHa coupling constants
As described in the paper:
Prediction of nearest neighbor effects on backbone torsion angles and NMR scalar coupling constants in disordered proteins.
Yang Shen, Julien Roche, Alexander Grishaev, and Ad Bax, Protein Sci, 27, 146-158 (2018)
Contacts:
Yang Shen     ShenYang@niddk.nih.gov
Ad Bax     bax@nih.gov

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The following Javascript will calculate the random coil 3JHNHa coupling constants for any protein sequence. The 3JHNHa coupling constants and the general sequence correction factors are from [1] whereas the temperature coefficients correction factors are from [2] and the pressure coefficients correction factors are from [3].

Click here to download the library with coil fragments.

Sample temperature (Celsius)  
Sample pressure (bar)  


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


Predicted 3JHNHa Coupling Constants

References: 

[1] Shen, Y, Roche, J, Grishaev, A, Bax, A (2017) Prediction of nearest neighbor effects on backbone torsion angles and NMR scalar coupling constants in disordered proteins. Protein Sci, 27, 146-158 (2018)

[2] Shi, ZS, Olson, CA, Rose, GD, Baldwin, RL, Kallenbach, NR (2002) Polyproline II structure in a sequence of seven alanine residues. Proc Natl Acad Sci U S A 99: 9190-9195.

[3] Roche, J, Ying, J, Maltsev, AS, Bax, A (2013) Impact of Hydrostatic Pressure on an Intrinsically Disordered Protein: A High-Pressure NMR Study of alpha-Synuclein. ChemBioChem 14: 1754-1761.

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last update: July 5 2017