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 2jh6_1_H 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 0.000 176.209 176.300 -0.152 0.000 2.045 55 D CA 0.000 53.941 54.000 -0.097 0.000 0.868 55 D CB 0.000 40.755 40.800 -0.076 0.000 0.688 56 F N 2.609 122.559 119.950 -0.000 0.000 2.467 56 F HA 0.264 4.791 4.527 -0.000 0.000 0.362 56 F C 0.962 176.762 175.800 -0.000 0.000 1.090 56 F CA 0.038 58.038 58.000 -0.000 0.000 1.202 56 F CB 0.869 39.869 39.000 -0.000 0.000 1.113 56 F HN -0.025 nan 8.300 nan 0.000 0.541 57 E N 4.001 124.301 120.200 0.167 0.000 2.360 57 E HA 0.034 4.384 4.350 0.000 0.000 0.269 57 E C -0.364 176.302 176.600 0.110 0.000 1.022 57 E CA -0.566 55.896 56.400 0.102 0.000 0.887 57 E CB 0.540 30.278 29.700 0.063 0.000 0.990 57 E HN 0.573 nan 8.360 nan 0.000 0.426 58 E N 3.322 123.565 120.200 0.072 0.000 2.502 58 E HA -0.004 4.346 4.350 0.000 0.000 0.261 58 E C 0.200 176.825 176.600 0.042 0.000 0.974 58 E CA 0.245 56.675 56.400 0.050 0.000 0.936 58 E CB 0.370 30.090 29.700 0.033 0.000 0.926 58 E HN 0.411 nan 8.360 nan 0.000 0.459 59 I N -0.020 120.568 120.570 0.029 0.000 2.664 59 I HA 0.481 4.651 4.170 0.000 0.000 0.308 59 I C -2.165 173.960 176.117 0.013 0.000 0.984 59 I CA -2.773 58.540 61.300 0.022 0.000 1.213 59 I CB 0.490 38.498 38.000 0.013 0.000 1.379 59 I HN 0.209 nan 8.210 nan 0.000 0.501 60 P HA -0.031 nan 4.420 nan 0.000 0.264 60 P C 0.342 177.644 177.300 0.003 0.000 1.179 60 P CA 0.064 63.168 63.100 0.007 0.000 0.763 60 P CB 0.466 32.169 31.700 0.006 0.000 0.806 61 E N 2.580 122.781 120.200 0.002 0.000 2.204 61 E HA -0.184 4.166 4.350 0.000 0.000 0.195 61 E C 0.489 177.088 176.600 -0.002 0.000 0.990 61 E CA 0.509 56.908 56.400 -0.000 0.000 0.821 61 E CB -0.200 29.500 29.700 0.001 0.000 0.750 61 E HN 0.683 nan 8.360 nan 0.000 0.477 64 L N 0.000 121.216 121.223 -0.012 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 64 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502