Table 2.

Correlation coefficients and RMSDs between observed and predicted side chain chemical shifts (29 different atom types) for four different chemical shift prediction programs as measured for a test set of 61 proteins

ATOM	Correlation coefficient				RMSD				No. of shifts
	SHIFTSa	SHIFTX	PROSHIFT	SHIFTX2	SHIFTSa	SHIFTX	PROSHIFT	SHIFTX2
CD			0.9993	0.9998			2.473	0.625	750
CD1			0.9993	0.9997			2.739	1.227	990
CD2			0.9991	0.9996			3.104	1.417	629
CE			0.9758	0.9987			2.739	0.420	343
CE1			0.9398	0.9900			3.366	1.057	270
CE2			0.8800	0.9900			3.842	0.907	178
CG			0.9977	0.9995			2.559	0.788	1703
CG1			0.8851	0.9565			2.488	0.967	603
CG2			0.8131	0.8761			1.832	1.105	856
CZ			0.9794	0.9932			3.862	1.289	125
HA2	0.4691		0.3485	0.7175	0.452		0.381	0.245	411
HA3	0.3861		0.0889	0.6460	0.455		0.409	0.263	396
HB	0.9797	0.9748	0.9661	0.9939	0.242	0.243	0.274	0.117	1,421
HB2	0.9266	0.9328	0.9161	0.9817	0.295	0.271	0.299	0.142	3,385
HB3	0.9213	0.9253	0.9084	0.9785	0.302	0.295	0.325	0.156	3,206
HD1	0.9947	0.7787	0.9953	0.9975	0.204	0.222	0.299	0.212	1,125
HD2	0.9949	0.9754	0.9932	0.9968	0.239	0.387	0.282	0.190	1,468
HD3	0.9677	0.9560	0.9531	0.9849	0.274	0.283	0.290	0.163	633
HE	0.7937	0.9802	0.9860	0.9882	0.180	0.523	0.435	0.401	144
HE1	0.9183	−0.1186	0.9527	0.9639	0.511	1.209	0.346	0.302	427
HE2	0.9946	0.5172	0.9936	0.9978	0.217	0.167	0.227	0.134	568
HE3	0.9928	0.4448	0.9924	0.9946	0.193	0.210	0.208	0.195	290
HG	0.5850	0.6407	0.3659	0.6304	0.274	0.250	0.293	0.242	386
HG1	0.6323	0.5581	0.1963	0.7070	0.230	0.226	0.211	0.151	349
HG12	0.4599	0.4545	0.1537	0.4514	0.397	0.398	0.396	0.362	284
HG13	0.3506	0.3022	0.1688	0.5004	0.495	0.602	0.439	0.368	266
HG2	0.9439	0.9480	0.9209	0.9760	0.234	0.217	0.262	0.144	2,213
HG3	0.8595	0.8904	0.8611	0.9576	0.275	0.248	0.262	0.144	1,184
HZ	0.7412		0.2638	0.6009	0.308		0.373	0.315	136

^aSHIFTS failed to generate side chain shift predictions for about 20% of the residues in the 61 protein test set. These were excluded from the calculation of SHIFTS’ performance