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Hello Tom-- > OK, thanks. Follow-on question, in the statement > evaluate ($rms_sani_JNH=$result) > evaluate ($R_sani_JNH=$result/12.3) > > How are the $rms values determined? And what is the factor of 12.3 for? > The rms is sqrt( <(Dobs - Dcalc)^2> ), and the R value is given by eq. 3 or eq 5 in Clore, G.M. & Garrett, D.S. (1999) R-factor, Free R and complete cross-validation for dipolar coupling refinement of NMR structures. J. Am. Chem. Soc. 121, 9008-9012. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkwjrWkACgkQPK2zrJwS/laSMgCdEQdZSTaHuAeAbbunMLmRp4DM yT8AnisB6EOd8Ye1iTGscWx3TOYcCdqu =8Sw1 -----END PGP SIGNATURE-----
