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 3gjo_1_F DATA FIRST_RESID 5475 DATA SEQUENCE KPSKIPTPQ 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 5475 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 5475 K C 0.000 176.600 176.600 -0.000 0.000 0.988 5475 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 5475 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 5476 P HA 0.399 4.819 4.420 -0.000 0.000 0.314 5476 P C -0.981 176.319 177.300 -0.000 0.000 1.306 5476 P CA -0.558 62.542 63.100 -0.000 0.000 0.782 5476 P CB 1.227 32.927 31.700 -0.000 0.000 1.337 5477 S N -1.341 114.359 115.700 -0.000 0.000 2.585 5477 S HA 0.373 4.843 4.470 -0.000 0.000 0.277 5477 S C 0.111 174.711 174.600 -0.000 0.000 1.241 5477 S CA -0.550 57.650 58.200 -0.000 0.000 1.041 5477 S CB 0.195 63.395 63.200 -0.000 0.000 0.987 5477 S HN 0.399 8.709 8.310 -0.000 0.000 0.512 5478 K N 2.899 123.299 120.400 -0.000 0.000 2.644 5478 K HA 0.364 4.684 4.320 -0.000 0.000 0.198 5478 K C -0.824 175.776 176.600 -0.000 0.000 1.113 5478 K CA -0.049 56.239 56.287 -0.000 0.000 1.073 5478 K CB 0.440 32.940 32.500 -0.000 0.000 0.811 5478 K HN 0.554 8.804 8.250 -0.000 0.000 0.508 5479 I N 3.318 123.888 120.570 -0.000 0.000 2.379 5479 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 5479 I C -2.008 174.109 176.117 -0.000 0.000 1.063 5479 I CA -2.023 59.277 61.300 -0.000 0.000 1.351 5479 I CB 0.345 38.345 38.000 -0.000 0.000 1.410 5479 I HN -0.128 8.082 8.210 -0.000 0.000 0.505 5480 P HA 0.054 4.474 4.420 -0.000 0.000 0.266 5480 P C -0.787 176.513 177.300 -0.000 0.000 1.186 5480 P CA 0.252 63.352 63.100 -0.000 0.000 0.767 5480 P CB 0.440 32.140 31.700 -0.000 0.000 0.820 5481 T N 1.624 116.178 114.554 -0.000 0.000 2.900 5481 T HA 0.493 4.843 4.350 -0.000 0.000 0.303 5481 T C -2.170 172.530 174.700 -0.000 0.000 1.142 5481 T CA -1.012 61.088 62.100 -0.000 0.000 1.007 5481 T CB 0.912 69.780 68.868 -0.000 0.000 1.156 5481 T HN 0.331 8.571 8.240 -0.000 0.000 0.490 5482 P HA 0.237 4.657 4.420 -0.000 0.000 0.285 5482 P C -0.269 177.031 177.300 -0.000 0.000 1.282 5482 P CA -0.327 62.773 63.100 -0.000 0.000 0.778 5482 P CB 0.206 31.906 31.700 -0.000 0.000 1.222 5483 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 5483 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 5483 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 5483 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 5483 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481