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 3ici_1_C DATA FIRST_RESID 332 DATA SEQUENCE DWNEDMDGE 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 332 D HA 0.000 nan 4.640 nan 0.000 0.175 332 D C 0.000 176.379 176.300 0.131 0.000 2.045 332 D CA 0.000 54.064 54.000 0.107 0.000 0.868 332 D CB 0.000 40.871 40.800 0.119 0.000 0.688 333 W N 3.371 124.671 121.300 -0.000 0.000 2.190 333 W HA 0.330 4.990 4.660 -0.000 0.000 0.330 333 W C -0.093 176.426 176.519 -0.000 0.000 1.299 333 W CA 0.417 57.762 57.345 -0.000 0.000 1.215 333 W CB 0.430 29.890 29.460 -0.000 0.000 1.147 333 W HN -0.014 nan 8.180 nan 0.000 0.563 334 N N 3.561 122.064 118.700 -0.328 0.000 2.524 334 N HA 0.146 4.886 4.740 -0.001 0.000 0.261 334 N C 0.910 176.322 175.510 -0.164 0.000 0.998 334 N CA 0.556 53.517 53.050 -0.148 0.000 0.915 334 N CB 1.245 39.644 38.487 -0.146 0.000 1.187 334 N HN 0.620 nan 8.380 nan 0.000 0.507 335 E N 2.722 122.997 120.200 0.126 0.000 2.070 335 E HA -0.286 4.063 4.350 -0.001 0.000 0.197 335 E C 1.290 177.933 176.600 0.073 0.000 1.004 335 E CA 2.135 58.659 56.400 0.207 0.000 0.805 335 E CB -0.777 29.045 29.700 0.203 0.000 0.744 335 E HN 0.853 nan 8.360 nan 0.000 0.451 336 D N -1.252 119.161 120.400 0.021 0.000 2.117 336 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 336 D C 1.890 178.170 176.300 -0.033 0.000 0.987 336 D CA 1.640 55.641 54.000 0.001 0.000 0.829 336 D CB 0.025 40.822 40.800 -0.004 0.000 0.961 336 D HN 0.365 nan 8.370 nan 0.000 0.460 337 M N -0.248 119.301 119.600 -0.085 0.000 2.567 337 M HA 0.077 4.557 4.480 -0.001 0.000 0.261 337 M C 0.658 176.852 176.300 -0.176 0.000 1.180 337 M CA 0.630 55.861 55.300 -0.115 0.000 1.143 337 M CB 0.227 32.754 32.600 -0.121 0.000 1.319 337 M HN -0.010 nan 8.290 nan 0.000 0.490 338 D N 0.092 120.316 120.400 -0.293 0.000 2.388 338 D HA 0.319 4.958 4.640 -0.001 0.000 0.208 338 D C 1.285 177.491 176.300 -0.157 0.000 1.035 338 D CA 0.872 54.593 54.000 -0.465 0.000 0.875 338 D CB 0.680 40.709 40.800 -1.284 0.000 0.984 338 D HN 0.366 nan 8.370 nan 0.000 0.508 339 G N 0.919 109.736 108.800 0.027 0.000 2.627 339 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.214 339 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.214 339 G C -0.348 174.824 174.900 0.454 0.000 1.331 339 G CA -0.681 44.539 45.100 0.200 0.000 0.891 339 G HN -0.004 nan 8.290 nan 0.000 0.539 340 E N 0.000 120.383 120.200 0.305 0.000 2.725 340 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 340 E CA 0.000 56.520 56.400 0.199 0.000 0.976 340 E CB 0.000 29.751 29.700 0.086 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440