CYANA Command: enoe twospin
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Parameters
- b0field =real
- (required)
- tauc =real
- (required)
- labilatom=atom selection
- (default: "HE @ARG + HD2 @ASP + HG @CYS + HE2 @GLU + HE2 @HIS + HG @SER + HG1 @THR + HH @TYR")
Description
This command performs the spin diffusion calculations within the eNORA routine (with mode=1 or 2, see below) or performs an independent (mode=3) full relaxation matrix (FRM) calculation to be used for purposes other than spin diffusion calculations within the eNORA routine (see below).
There are two different approaches to determine spin-diffusion contributions to cross-peak buildups, both of which require PDB coordinates of a previously determined structure (a conventional NMR structure or an X-ray structure). Usually the lowest energy model of structure bundles is used for spin-diffusion calculation; however, averaging of spin-diffusion over individual conformers is possible, depending on how many structures were read, see
The parameter b0field is the field strength [MHz].
The parameter tauc is the overall correlation time [ns].
The parameter labil is to specify atoms considered labil (do not contribute to spin diffusion and will be excluded from pathways).