jCoupPotTools |
index |
tools to aid in setup/analysis of dipolar coupling potential term.
this module provides functions to simplify the creation and
analysis of jCoupPot.JCoupPot potential terms.
Karplus Coefficients from Table 1 of A.C. Wang and A. Bax, JACS 118,
2487 (1996):
dihedral angle is φ
phase is θ
J = A cos2(φ + θ) + B cos(φ + θ) + C
θ A B C
3J HNHA -60° +6.98 (0.04) -1.38 (0.04) +1.72 (0.03)
3J HAC -60° +3.75 (0.05) +2.19 (0.06) +1.28 (0.03)
3J HNCB +60° +3.39 (0.07) -0.94 (0.08) +0.07 (0.03)
3J HNC 0° +4.32 (0.08) +0.84 (0.03) +0.00 (0.02)
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