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 1c5l_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 4.595 4.640 -0.074 0.000 0.175 55 D C 0.000 176.205 176.300 -0.159 0.000 2.045 55 D CA 0.000 53.958 54.000 -0.069 0.000 0.868 55 D CB 0.000 40.729 40.800 -0.118 0.000 0.688 56 F N 1.881 121.831 119.950 -0.000 0.000 2.389 56 F HA 0.108 4.635 4.527 -0.000 0.000 0.337 56 F C 0.076 175.876 175.800 -0.000 0.000 1.112 56 F CA -0.394 57.606 58.000 -0.000 0.000 1.192 56 F CB 0.952 39.952 39.000 -0.000 0.000 1.185 56 F HN -0.412 8.114 8.300 0.376 0.000 0.552 57 E N 1.540 121.826 120.200 0.143 0.000 2.349 57 E HA 0.014 4.402 4.350 0.062 0.000 0.265 57 E C -0.618 176.044 176.600 0.104 0.000 1.064 57 E CA -0.388 56.063 56.400 0.085 0.000 0.886 57 E CB 1.114 30.842 29.700 0.047 0.000 1.036 57 E HN 0.045 8.487 8.360 0.136 0.000 0.413 58 E N 3.102 123.342 120.200 0.067 0.000 2.415 58 E HA -0.066 4.318 4.350 0.056 0.000 0.262 58 E C -0.675 175.952 176.600 0.044 0.000 1.038 58 E CA 0.176 56.607 56.400 0.051 0.000 0.921 58 E CB 0.696 30.416 29.700 0.034 0.000 0.950 58 E HN 0.273 8.665 8.360 0.052 0.000 0.438 59 I N -0.118 120.473 120.570 0.034 0.000 2.562 59 I HA 0.519 4.707 4.170 0.029 0.000 0.301 59 I C -2.318 173.809 176.117 0.016 0.000 1.003 59 I CA -3.504 57.812 61.300 0.026 0.000 1.127 59 I CB 1.176 39.188 38.000 0.020 0.000 1.304 59 I HN -0.209 8.018 8.210 0.029 0.000 0.446 60 P HA 0.062 4.488 4.420 0.009 0.000 0.264 60 P C -0.291 177.012 177.300 0.005 0.000 1.193 60 P CA -0.392 62.713 63.100 0.009 0.000 0.763 60 P CB 0.883 32.588 31.700 0.008 0.000 0.810 61 E N 1.306 121.509 120.200 0.005 0.000 2.233 61 E HA -0.431 3.920 4.350 0.001 0.000 0.199 61 E C 0.565 177.165 176.600 0.000 0.000 1.004 61 E CA 2.131 58.532 56.400 0.002 0.000 0.819 61 E CB 0.398 30.100 29.700 0.002 0.000 0.738 61 E HN 0.432 8.796 8.360 0.006 0.000 0.478 64 L N 0.000 121.219 121.223 -0.007 0.000 2.949 64 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 64 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 64 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 64 L HN 0.000 8.227 8.230 -0.005 0.000 0.502