Authorea

\label{table:vsqm}

Comparison of ProCS15 to OPBE/6-31G(d,p)//PM6-D3H+ values computed for the entire protein. All chemical shielding values are corrected for random coil effects. The RMSD values are computed after linear regression. “All” means that all terms in Eq \ref{eqn:procs} are included, with the exception of \(\Delta \sigma_w\). “\(\Delta \sigma_{BB}^{i-1}\)” means that the \(\Delta \sigma_{BB}^{i-1}\) term has been removed in the chemical shift prediction, while all other terms are included. The row marked “ProCS15” corresponds to the combination of terms outlined in Table \ref{table:terms}.
	C\(\alpha\)	C\(\beta\)	C’	H\(\alpha\)	H\(^\text{N}\)	N
	RMSD (r)	RMSD (r)	RMSD (r)	RMSD (r)	RMSD (r)	RMSD (r)
ubiquitin
all	1.9 (0.70)	3.0 (0.50)	2.1 (0.72)	0.6 (0.82)	0.7 (0.85)	4.9 (0.67)
\(\Delta \sigma_{BB}^{i-1}\)	1.9 (0.69)	3.1 (0.48)	2.1 (0.72)	0.6 (0.81)	0.6 (0.88)	6.5 (0.50)
\(\Delta \sigma_{BB}^{i+1}\)	1.9 (0.71)	3.1 (0.48)	2.1 (0.73)	0.6 (0.82)	0.7 (0.85)	5.0 (0.66)
\(\Delta \sigma_{1^\circ HB}^i\)	1.9 (0.72)	-	2.1 (0.72)	0.6 (0.82)	1.3 (0.20)	4.7 (0.70)
\(\Delta \sigma_{2^\circ HB}^i\)	1.9 (0.69)	-	2.7 (0.53)	0.6 (0.80)	0.8 (0.83)	5.9 (0.50)
\(\Delta \sigma_{1^\circ H\alpha B}^i\)	1.7 (0.75)	2.5 (0.69)	2.1 (0.72)	1.0 (0.42)	0.7 (0.86)	4.4 (0.74)
\(\Delta \sigma_{2^\circ H\alpha B}^i\)	1.9 (0.69)	-	2.2 (0.71)	0.6 (0.82)	0.7 (0.85)	5.0 (0.66)
\(\Delta \sigma_{RC}^i\)	-	-	-	0.6 (0.81)	0.7 (0.85)	-
ProCS15	1.7 (0.77)	2.5 (0.69)	2.1 (0.72)	0.6 (0.82)	0.7 (0.85)	4.4 (0.74)
GB3
all	1.8 (0.81)	2.5 (0.58)	2.4 (0.60)	0.7 (0.82)	0.8 (0.82)	4.7 (0.77)
\(\Delta \sigma_{BB}^{i-1}\)	1.7 (0.82)	2.4 (0.59)	2.5 (0.52)	0.7 (0.83)	0.9 (0.79)	5.9 (0.61)
\(\Delta \sigma_{BB}^{i+1}\)	1.8 (0.81)	2.4 (0.59)	2.5 (0.55)	0.6 (0.84)	0.8 (0.82)	4.7 (0.77)
\(\Delta \sigma_{1^\circ HB}^i\)	1.7 (0.84)	-	2.3 (0.63)	0.7 (0.83)	1.4 (0.82)	5.6 (0.69)
\(\Delta \sigma_{2^\circ HB}^i\)	1.8 (0.80)	-	2.8 (0.49)	0.7 (0.81)	0.8 (0.82)	5.6 (0.67)
\(\Delta \sigma_{1^\circ H\alpha B}^i\)	1.7 (0.82)	2.3 (0.60)	2.4 (0.62)	1.1 (0.36)	0.8 (0.82)	4.5 (0.78)
\(\Delta \sigma_{2^\circ H\alpha B}^i\)	1.8 (0.81)	-	2.4 (0.60)	0.7 (0.83)	0.8 (0.82)	4.6 (0.77)
\(\Delta \sigma_{RC}^i\)	-	-	-	0.7 (0.79)	0.8 (0.80)	-
ProCS15	1.6 (0.84)	2.3 (0.60)	2.3 (0.65)	0.7 (0.82)	0.8 (0.82)	4.5 (0.78)