. Author manuscript; available in PMC: 2013 Jan 1.

Published in final edited form as: J Magn Reson. 2011 Oct 8;214(1):42–50. doi: 10.1016/j.jmr.2011.10.002

Table 2.

Potential Term Parameters used for Structure Refinement.

Potential	Force constant	300K Dynamics	300-20K Simulated Annealing

SANI (DC restraints)	(kcal•sec²•mol^-1)	0.1	0.1-1.0
DCSA (CSA restraints)	(kcal•sec²•mol^-1)	0.001	0.001-0.01
CDIH (predicted dihedral restraints)	(kcal•mol^-1•rad^-2)	300	300
RAMA (knowledge-based dihedral restraints)	(kcal•mol^-1)	0.02	0.02-2.0
ANG (bond angle)	(kcal•mol^-1•rad^-2)	0.4	0.4-1.0
IMPR (improper dihedral angle)	(kcal•mol^-1•rad^-2)	0.1	0.1-1.0
VDW^a (non-bonded atom-atom repulsion)	(kcal•mol^-1•Å^-4)	0.004	0.004-4.0

Atomic radii are scaled by 0.4 during initial dynamics and minimization and scaled by a value ramped from 0.4 to 0.8 during simulated annealing.