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Correlation between15N NMR chemical shifts in proteins and secondary structure

โœ Scribed by Hongbiao Le; Eric Oldfield

Publisher
Springer Netherlands
Year
1994
Tongue
English
Weight
436 KB
Volume
4
Category
Article
ISSN
0925-2738

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โœฆ Synopsis

An empirical correlation between the peptide ~SN chemical shift, 6~SNi, and the backbone torsion angles t~i , gti_ 1 is reported. By using two-dimensional shielding surfaces A(l~i,/l/i_l) , it is possible in many cases to make reasonably accurate predictions of lSN chemical shifts for a given structure. On average, the rms error between experiment and prediction is about 3.5 ppm. Results for threonine, valine and isoleucine are worse (~4.8 ppm), due presumably to 2~-distribution/7-gauche effects. The rms errors for the other amino acids are ~3 ppm, for a typical maximal chemical shift range of ~15-20 ppm. Thus, there is a significant correlation between lSN chemical shift and secondary structure.

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