While calculated 1 J CC values appear to be overestimated using the DFT methods described herein, it is likely that the overall dependence of a 1 J CC value on a given molecular torsion angle is reliable (i.e., the shape and amplitude of the curve are well determined). If this is the case, a potential solution to address the problem of accuracy is to use DFT-parameterized equations for 1 J CC values in MA'AT analysis but allow a constant in the equations to optimize during the fitting of the remaining, and presumably much more reliable, redundant J-couplings (i.e., allow the 1 J CC curve to shift by ± 4 Hz along the y-axis until a best fit of the experimental Jvalues is obtained). Alternatively, arbitrary values of the constants could be tested empirically to determine which, if any, lead to better fits of the data. These and other potential solutions are under investigation.