Hello Jian-- > By using the following operation I can make a perfect match between > the calculated CS value with output from XPLOR. > CS_xplor = ( CS - sigma_iso ) * Da / 10. > So how did the Da value come into play? > And why is the scaling factor is Da / 10 instead of Da?
The Xplor-NIH expression is for CSA induced by alignment, hence the Da parameter of the alignment tensor is involved. The factor of 10 is likely a unit difference in DaScale. I'm glad you have reproduced the Xplor-NIH calculation. best regards-- Charles
