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 1ae8_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.190 176.300 -0.184 0.000 2.045 55 D CA 0.000 53.935 54.000 -0.109 0.000 0.868 55 D CB 0.000 40.671 40.800 -0.215 0.000 0.688 56 F N 2.870 122.820 119.950 -0.000 0.000 2.467 56 F HA 0.272 4.799 4.527 -0.000 0.000 0.362 56 F C 1.185 176.985 175.800 -0.000 0.000 1.090 56 F CA -0.287 57.713 58.000 -0.000 0.000 1.202 56 F CB 0.761 39.761 39.000 -0.000 0.000 1.113 56 F HN -0.138 nan 8.300 nan 0.000 0.541 57 E N 2.877 123.158 120.200 0.134 0.000 2.392 57 E HA 0.042 4.397 4.350 0.008 0.000 0.264 57 E C -0.644 176.017 176.600 0.102 0.000 1.024 57 E CA -0.895 55.557 56.400 0.087 0.000 0.903 57 E CB 0.589 30.318 29.700 0.048 0.000 0.963 57 E HN 0.479 nan 8.360 nan 0.000 0.432 58 E N 3.444 123.683 120.200 0.066 0.000 2.480 58 E HA 0.071 4.426 4.350 0.008 0.000 0.258 58 E C -0.050 176.575 176.600 0.042 0.000 0.984 58 E CA 0.367 56.797 56.400 0.050 0.000 0.930 58 E CB -0.129 29.591 29.700 0.034 0.000 0.936 58 E HN 0.462 nan 8.360 nan 0.000 0.466 59 I N -0.312 120.279 120.570 0.035 0.000 2.499 59 I HA 0.504 4.679 4.170 0.008 0.000 0.296 59 I C -1.978 174.148 176.117 0.015 0.000 0.992 59 I CA -2.772 58.543 61.300 0.024 0.000 1.297 59 I CB 0.643 38.652 38.000 0.015 0.000 1.410 59 I HN 0.221 nan 8.210 nan 0.000 0.507 60 P HA -0.020 nan 4.420 nan 0.000 0.264 60 P C 0.220 177.523 177.300 0.004 0.000 1.179 60 P CA 0.115 63.220 63.100 0.008 0.000 0.763 60 P CB 0.579 32.283 31.700 0.007 0.000 0.806 61 E N 1.245 121.448 120.200 0.004 0.000 2.268 61 E HA -0.118 4.237 4.350 0.008 0.000 0.195 61 E C 0.820 177.420 176.600 -0.000 0.000 0.995 61 E CA 0.191 56.592 56.400 0.001 0.000 0.836 61 E CB 0.251 29.953 29.700 0.002 0.000 0.763 61 E HN 0.581 nan 8.360 nan 0.000 0.491 64 L N 0.000 121.218 121.223 -0.008 0.000 2.949 64 L HA 0.000 4.345 4.340 0.008 0.000 0.249 64 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 64 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502