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 1aix_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 0.000 176.183 176.300 -0.195 0.000 2.045 55 D CA 0.000 53.944 54.000 -0.093 0.000 0.868 55 D CB 0.000 40.674 40.800 -0.209 0.000 0.688 56 F N 2.443 122.393 119.950 -0.000 0.000 2.404 56 F HA 0.331 4.858 4.527 -0.000 0.000 0.345 56 F C 1.081 176.881 175.800 -0.000 0.000 1.110 56 F CA -0.485 57.515 58.000 -0.000 0.000 1.130 56 F CB 1.064 40.064 39.000 -0.000 0.000 1.129 56 F HN -0.208 nan 8.300 nan 0.000 0.500 57 E N 3.368 123.656 120.200 0.146 0.000 2.360 57 E HA 0.020 4.371 4.350 0.002 0.000 0.269 57 E C -0.317 176.349 176.600 0.110 0.000 1.022 57 E CA -0.761 55.694 56.400 0.092 0.000 0.887 57 E CB 0.613 30.344 29.700 0.052 0.000 0.990 57 E HN 0.435 nan 8.360 nan 0.000 0.426 58 E N 3.558 123.801 120.200 0.072 0.000 2.452 58 E HA 0.002 4.353 4.350 0.002 0.000 0.261 58 E C 0.382 177.010 176.600 0.047 0.000 0.987 58 E CA 0.322 56.755 56.400 0.054 0.000 0.926 58 E CB 0.351 30.072 29.700 0.035 0.000 0.934 58 E HN 0.435 nan 8.360 nan 0.000 0.452 59 I N -0.964 119.628 120.570 0.037 0.000 2.577 59 I HA 0.428 4.599 4.170 0.002 0.000 0.305 59 I C -2.153 173.974 176.117 0.017 0.000 0.986 59 I CA -2.738 58.579 61.300 0.028 0.000 1.189 59 I CB 0.919 38.932 38.000 0.022 0.000 1.355 59 I HN 0.058 nan 8.210 nan 0.000 0.476 60 P HA 0.081 nan 4.420 nan 0.000 0.256 60 P C -0.343 176.960 177.300 0.006 0.000 1.173 60 P CA 0.527 63.633 63.100 0.010 0.000 0.768 60 P CB 0.117 31.822 31.700 0.009 0.000 0.758 61 E N 2.950 123.153 120.200 0.006 0.000 1.964 61 E HA 0.300 4.651 4.350 0.002 0.000 0.264 61 E C 0.041 176.642 176.600 0.002 0.000 1.120 61 E CA -0.337 56.065 56.400 0.003 0.000 1.061 61 E CB -0.380 nan 29.700 nan 0.000 1.190 61 E HN 0.610 nan 8.360 nan 0.000 0.459 64 L N 0.000 121.218 121.223 -0.008 0.000 2.949 64 L HA 0.000 4.341 4.340 0.002 0.000 0.249 64 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 64 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502