Table 2.

Prediction results for different atom types^a

Hydrogen	n	trim	xrms	sdev	Carbon	n	trim	xrms	sdev
AH2	911	24	0.20	0.41	AC2	569	6	0.61	1.02
AH8	903	23	0.16	0.25	AC8	557	7	0.68	1.09
GH8	1317	45	0.14	0.34	GC8	767	18	0.69	1.61
CH5	1148	22	0.11	0.26	CC5	597	21	0.54	0.68
UH5	854	19	0.14	0.28	UC5	461	13	0.74	1.04
CH6	1154	22	0.10	0.19	CC6	649	15	0.59	0.95
UH6	863	18	0.11	0.17	UC6	490	10	0.81	1.19
AH1′	905	20	0.14	0.19	AC1′	527	10	1.03	1.29
GH1′	1321	26	0.12	0.30	GC1′	694	10	0.93	1.31
CH1′	1143	14	0.12	0.18	CC1′	605	17	0.63	1.07
UH1′	845	20	0.14	0.19	UC1′	471	13	0.92	1.42
AH2′	834	15	0.15	0.19	AC2′	352	11	0.72	0.80
GH2′	1215	32	0.12	0.21	GC2′	508	18	0.67	0.76
CH2′	1034	29	0.10	0.19	CC2′	467	12	0.48	0.87
UH2′	779	15	0.13	0.21	UC2′	361	10	0.45	0.56
AH3′	767	18	0.14	0.19	AC3′	334	8	1.37	1.71
GH3′	1125	31	0.13	0.23	GC3′	468	14	1.16	1.65
CH3′	959	23	0.11	0.15	CC3′	434	11	1.07	2.02
UH3′	697	6	0.11	0.15	UC3′	331	1	1.56	2.16
Total	18,774	422	0.13	1.33	Total	9642	225	0.83	28.44

^aOutput from the support vector regression analysis. The columns labeled n represent the number of shifts of each atom type used in the SVR regression analysis. The columns labeled trim represent the number of shifts that were trimmed out between the first and second SVR steps. The columns labeled xrms represent the square root of the mean of squared deviation between predicted and measured chemical shifts as calculated in the tenfold cross-validation. The column labeled sdev is the standard deviation of all the experimental hydrogen or carbon shifts for the corresponding atom type