CYANA Command: enoe twospin

back to complete commands list

Parameters

b0field =real

(required)

time =real, coma separated list

(required)

labilatom=atom selection

(default: "HE @ARG + HD2 @ASP + HG @CYS + HE2 @GLU + HE2 @HIS + HG @SER + HG1 @THR + HH @TYR")

Description

This command calculates expected two-spin intensities for NOE measurements (direct magnetization transfer, no spin diffusion contributions).

The calculation needs a pdb file with at least one conformer (if multiple conformers are provided, the average values are calculated for the two-spin intensities). The pdb file is read before executing 'enoe twospin', see * read pdb.

The parameter b0field is the field strength [MHz]. The parameter tauc is the overall correlation time [ns]. The parameter time is the mixing time [s], usually given as a coma separated vector with mixing time's sorted in ascending order, i.e. time=0.02,0.03,0.04,0.05. The exception to this is for single mixing time calculations.

The parameter labil is to specify atoms considered labil.