Contact model for the prediction of NMR NH order parameters in globular proteins

F Zhang, R Brüschweiler

Index: Gee, Kyle R.; Zhou, Zhang-Lin; Qian, Wei-Jun; Kennedy, Robert Journal of the American Chemical Society, 2002 , vol. 124, # 5 p. 776 - 778

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Citation Number: 91

Abstract

An analytical relationship is presented for the estimation of NMR S 2 order parameters of N- HN vectors of the protein backbone from high-resolution protein structures. The relationship solely depends on close contacts of the peptide plane to the rest of the protein. Application of the relationship to a number of proteins with high-resolution X-ray and NMR structures yields S 2 values that are in good agreement with the ones determined from experimental ...