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 1w7g_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPXEYL 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 0.000 176.222 176.300 -0.130 0.000 2.045 55 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 55 D CB 0.000 40.835 40.800 0.059 0.000 0.688 56 F N 0.884 120.837 119.950 0.006 0.000 2.403 56 F HA 0.370 4.901 4.527 0.007 0.000 0.326 56 F C 1.033 176.839 175.800 0.010 0.000 1.081 56 F CA -0.676 57.328 58.000 0.007 0.000 1.041 56 F CB 1.276 40.280 39.000 0.007 0.000 1.234 56 F HN 0.217 nan 8.300 nan 0.000 0.503 57 E N 2.336 122.643 120.200 0.178 0.000 2.360 57 E HA 0.026 4.387 4.350 0.017 0.000 0.269 57 E C -0.386 176.291 176.600 0.128 0.000 1.022 57 E CA -0.849 55.618 56.400 0.112 0.000 0.887 57 E CB 0.619 30.366 29.700 0.077 0.000 0.990 57 E HN 0.503 nan 8.360 nan 0.000 0.426 58 E N 4.920 125.175 120.200 0.092 0.000 2.442 58 E HA -0.010 4.350 4.350 0.017 0.000 0.262 58 E C 0.193 176.845 176.600 0.086 0.000 1.004 58 E CA 0.035 56.484 56.400 0.081 0.000 0.928 58 E CB 0.351 30.086 29.700 0.057 0.000 0.937 58 E HN 0.497 nan 8.360 nan 0.000 0.446 59 I N -1.086 119.540 120.570 0.093 0.000 2.822 59 I HA 0.612 4.792 4.170 0.017 0.000 0.312 59 I C -2.022 174.166 176.117 0.118 0.000 1.011 59 I CA -2.374 59.006 61.300 0.134 0.000 1.105 59 I CB 1.479 39.580 38.000 0.169 0.000 1.291 59 I HN 0.402 nan 8.210 nan 0.000 0.474 63 Y N 1.795 122.092 120.300 -0.004 0.000 2.245 63 Y HA 0.485 5.041 4.550 0.010 0.000 0.355 63 Y C 1.206 177.100 175.900 -0.010 0.000 1.278 63 Y CA 0.827 58.923 58.100 -0.007 0.000 1.593 63 Y CB -0.013 38.442 38.460 -0.009 0.000 1.393 63 Y HN 0.407 nan 8.280 nan 0.000 0.662 64 L N 0.000 121.327 121.223 0.173 0.000 2.949 64 L HA 0.000 4.350 4.340 0.017 0.000 0.249 64 L CA 0.000 nan 54.840 nan 0.000 0.813 64 L CB 0.000 nan 42.059 nan 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502