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 1h8i_1_I DATA FIRST_RESID 1 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.230 176.300 -0.117 0.000 2.045 1 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 1 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 2 F N 2.716 122.666 119.950 -0.000 0.000 2.420 2 F HA 0.308 4.835 4.527 -0.000 0.000 0.352 2 F C 0.869 176.669 175.800 -0.000 0.000 1.108 2 F CA -0.386 57.614 58.000 -0.000 0.000 1.162 2 F CB 1.139 40.139 39.000 -0.000 0.000 1.118 2 F HN -0.106 nan 8.300 nan 0.000 0.510 3 E N 4.642 124.925 120.200 0.138 0.000 2.384 3 E HA -0.018 4.332 4.350 0.000 0.000 0.266 3 E C -0.150 176.514 176.600 0.106 0.000 1.012 3 E CA -0.767 55.686 56.400 0.089 0.000 0.901 3 E CB 0.595 30.324 29.700 0.048 0.000 0.967 3 E HN 0.558 nan 8.360 nan 0.000 0.435 4 E N 4.854 125.096 120.200 0.069 0.000 2.568 4 E HA -0.079 4.271 4.350 0.000 0.000 0.262 4 E C 0.326 176.953 176.600 0.045 0.000 0.961 4 E CA 0.334 56.765 56.400 0.052 0.000 0.945 4 E CB 0.085 29.805 29.700 0.034 0.000 0.924 4 E HN 0.448 nan 8.360 nan 0.000 0.467 5 I N -1.225 119.366 120.570 0.035 0.000 2.607 5 I HA 0.495 4.665 4.170 0.000 0.000 0.305 5 I C -2.270 173.856 176.117 0.016 0.000 0.995 5 I CA -2.978 58.338 61.300 0.026 0.000 1.148 5 I CB 1.073 39.085 38.000 0.020 0.000 1.323 5 I HN 0.160 nan 8.210 nan 0.000 0.461 6 P HA 0.002 nan 4.420 nan 0.000 0.264 6 P C 0.326 177.629 177.300 0.005 0.000 1.179 6 P CA 0.031 63.136 63.100 0.009 0.000 0.763 6 P CB 0.522 32.227 31.700 0.008 0.000 0.806 7 E N 1.584 121.787 120.200 0.004 0.000 2.347 7 E HA -0.102 4.248 4.350 0.000 0.000 0.196 7 E C 0.600 177.200 176.600 0.000 0.000 1.008 7 E CA 0.198 56.599 56.400 0.002 0.000 0.852 7 E CB 0.315 30.016 29.700 0.002 0.000 0.783 7 E HN 0.658 nan 8.360 nan 0.000 0.505 10 L N 0.000 121.218 121.223 -0.008 0.000 2.949 10 L HA 0.000 4.340 4.340 0.000 0.000 0.249 10 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 10 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 10 L HN 0.000 nan 8.230 nan 0.000 0.502