An estimate of spin diffusion in a spin subset: Application to iterative distance calculation from 3D (15)N NOESY-HMQC.

ABSTRACT

A method for quantification of distances between amide hydrogens using only the 3D NOESY-HMQC experiment recorded on a (15)N-labelled protein is presented. This method is based on an approximate expression of the NOE intensities between amide hydrogens obtained from continuum modelling of the non-amide spins; this expression is used in a distance calculation algorithm. The algorithm has been named CROWD, standing for Continuum approximation of Relaxati On path Ways between Dilute spins. This approximation as well as the CROWD algorithm are tested on a simulated case; the CROWD algorithm is then applied to experimental data, measured on a fragment of bacteriorhodopsin.