REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zgh_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGKVPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 G N 2.457 111.257 108.800 -0.000 0.000 3.329 3 G HA2 0.515 4.475 3.960 -0.000 0.000 0.313 3 G HA3 0.515 4.475 3.960 -0.000 0.000 0.313 3 G C -1.412 173.488 174.900 -0.000 0.000 1.611 3 G CA -0.449 44.651 45.100 -0.000 0.000 0.991 3 G HN 0.388 8.678 8.290 -0.000 0.000 0.508 4 K N 1.039 121.439 120.400 -0.000 0.000 2.383 4 K HA 0.377 4.697 4.320 -0.000 0.000 0.286 4 K C -0.275 176.325 176.600 -0.000 0.000 1.051 4 K CA -0.117 56.170 56.287 -0.000 0.000 0.974 4 K CB 1.800 34.300 32.500 -0.000 0.000 0.968 4 K HN 0.200 8.450 8.250 -0.000 0.000 0.475 5 V N 6.030 125.944 119.914 -0.000 0.000 2.350 5 V HA 0.193 4.313 4.120 -0.000 0.000 0.285 5 V C -2.040 174.054 176.094 -0.000 0.000 1.014 5 V CA -1.998 60.302 62.300 -0.000 0.000 0.831 5 V CB 1.016 32.839 31.823 -0.000 0.000 1.000 5 V HN 0.726 8.916 8.190 -0.000 0.000 0.433 6 P HA 0.175 4.595 4.420 -0.000 0.000 0.262 6 P C -0.013 177.287 177.300 -0.000 0.000 1.182 6 P CA 0.066 63.166 63.100 -0.000 0.000 0.761 6 P CB 0.501 32.201 31.700 -0.000 0.000 0.795 7 L N 0.000 121.223 121.223 -0.000 0.000 2.949 7 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 7 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 7 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 7 L HN 0.000 8.230 8.230 -0.000 0.000 0.502