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 1ju5_1_B DATA FIRST_RESID 217 DATA SEQUENCE EPGPXAQPSV NTK 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 217 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 217 E C 0.000 176.600 176.600 -0.000 0.000 1.382 217 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 217 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 218 P HA 0.108 4.528 4.420 -0.000 0.000 0.231 218 P C -1.105 176.195 177.300 -0.000 0.000 1.756 218 P CA -0.035 63.065 63.100 -0.000 0.000 0.990 218 P CB -1.213 30.487 31.700 -0.000 0.000 1.973 219 G N 3.024 111.824 108.800 -0.000 0.000 5.001 219 G HA2 0.075 4.035 3.960 -0.000 0.000 0.304 219 G HA3 0.075 4.035 3.960 -0.000 0.000 0.304 219 G C -1.351 173.549 174.900 -0.000 0.000 1.400 219 G CA -0.374 44.726 45.100 -0.000 0.000 1.029 219 G HN 0.078 8.301 8.290 -0.000 0.067 0.584 223 Q N 1.176 120.976 119.800 -0.000 0.000 2.389 223 Q HA -0.045 4.295 4.340 -0.000 0.000 0.320 223 Q C -2.547 173.453 176.000 -0.000 0.000 1.284 223 Q CA -0.492 55.311 55.803 -0.000 0.000 0.829 223 Q CB 0.355 29.093 28.738 -0.000 0.000 0.948 223 Q HN 0.157 8.427 8.270 -0.000 0.000 0.310 224 P HA 0.058 4.478 4.420 -0.000 0.000 0.269 224 P C -1.337 175.963 177.300 -0.000 0.000 1.263 224 P CA 0.143 63.243 63.100 -0.000 0.000 0.813 224 P CB 0.500 32.200 31.700 -0.000 0.000 0.868 225 S N 2.669 118.369 115.700 -0.000 0.000 3.171 225 S HA 0.083 4.553 4.470 -0.000 0.000 0.258 225 S C -0.751 173.849 174.600 -0.000 0.000 1.083 225 S CA 0.057 58.257 58.200 -0.000 0.000 0.801 225 S CB 1.641 64.841 63.200 -0.000 0.000 0.831 225 S HN 0.297 8.607 8.310 -0.000 0.000 0.462 226 V N 0.828 120.742 119.914 -0.000 0.000 5.981 226 V HA -0.321 3.799 4.120 -0.000 0.000 0.233 226 V C -1.062 175.032 176.094 -0.000 0.000 0.653 226 V CA 0.802 63.102 62.300 -0.000 0.000 0.677 226 V CB -1.246 30.577 31.823 -0.000 0.000 0.632 226 V HN 0.316 8.506 8.190 -0.000 0.000 0.464 227 N N 2.092 120.792 118.700 -0.000 0.000 3.400 227 N HA 0.019 4.759 4.740 -0.000 0.000 0.246 227 N C 0.470 175.980 175.510 -0.000 0.000 1.034 227 N CA -0.220 52.830 53.050 -0.000 0.000 1.158 227 N CB 0.876 39.363 38.487 -0.000 0.000 1.349 227 N HN -0.171 8.209 8.380 -0.000 0.000 0.865 228 T N 0.284 114.838 114.554 -0.000 0.000 0.541 228 T HA -0.272 4.078 4.350 -0.000 0.000 0.774 228 T C -0.347 174.353 174.700 -0.000 0.000 0.992 228 T CA 1.310 63.410 62.100 -0.000 0.000 4.077 228 T CB -0.419 68.449 68.868 -0.000 0.000 2.303 228 T HN -0.190 8.050 8.240 -0.000 0.000 0.398 229 K N 0.000 120.400 120.400 -0.000 0.000 0.000 229 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 229 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 229 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 229 K HN 0.000 8.250 8.250 -0.000 0.000 0.000