Chemical shift prediction for protein structure calculation and quality assessment using an optimally parameterized force field

► We present a new method, shAIC, for predicting protein chemical shift based on the structure. ► shAIC is a statistical approach using a sum of analytical, smooth, differential potentials. ► shAIC uses Akaikes Information Criterion to optimally parameterize the method. ► shAIC is equally or more accurate than other methods. ► shAIC uses novel structural parameters of medium and long range.