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. Author manuscript; available in PMC: 2016 Mar 17.

Published in final edited form as: J Am Chem Soc. 2012 May 7;134(19):8241–8253. doi: 10.1021/ja302190r

Table 6.

Calculated contributions to A_z (in MHz)

	A_z^FC	A_z^SD	A_z^OD (corrected)^a	A_z^OD (exp)^b	Total	Total (exp)
C112D
Monodentate	−65	328	67		330	471
Bidentate	−300	−497	403		−394

C112D/M121L
Monodentate	−213	−422	484		−151	303
Bidentate	−253	−487	485		−255

C112D/M121F
Monodentate	−282	−476	529		−229	309
Bidentate	−283	−450	503		−230

Wild-Type
QM/MM	−210	−373	441		−142	172

^a

Corrected using Eq. 9.

^b

Calculated using experimental Δg_z in Eq. 8c.