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 1ghy_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL Q 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 4.604 4.640 -0.060 0.000 0.175 55 D C 0.000 176.168 176.300 -0.221 0.000 2.045 55 D CA 0.000 53.929 54.000 -0.118 0.000 0.868 55 D CB 0.000 40.678 40.800 -0.203 0.000 0.688 56 F N 1.646 121.596 119.950 -0.000 0.000 2.389 56 F HA 0.039 4.566 4.527 -0.000 0.000 0.337 56 F C 0.193 175.993 175.800 -0.000 0.000 1.112 56 F CA -0.518 57.483 58.000 -0.000 0.000 1.192 56 F CB 1.016 40.016 39.000 -0.000 0.000 1.185 56 F HN -0.520 7.957 8.300 0.295 0.000 0.552 57 E N 1.188 121.477 120.200 0.149 0.000 2.319 57 E HA 0.025 4.412 4.350 0.061 0.000 0.268 57 E C -0.791 175.870 176.600 0.102 0.000 1.050 57 E CA -0.286 56.165 56.400 0.085 0.000 0.878 57 E CB 1.214 30.943 29.700 0.050 0.000 1.066 57 E HN 0.099 8.559 8.360 0.166 0.000 0.406 58 E N 1.911 122.151 120.200 0.065 0.000 2.398 58 E HA 0.029 4.413 4.350 0.057 0.000 0.263 58 E C -0.617 176.009 176.600 0.043 0.000 1.046 58 E CA 0.469 56.899 56.400 0.051 0.000 0.908 58 E CB 0.650 30.370 29.700 0.034 0.000 0.963 58 E HN 0.237 8.628 8.360 0.051 0.000 0.431 59 I N -2.961 117.629 120.570 0.033 0.000 2.910 59 I HA 0.494 4.680 4.170 0.028 0.000 0.310 59 I C -2.242 173.884 176.117 0.015 0.000 1.043 59 I CA -3.364 57.951 61.300 0.025 0.000 1.053 59 I CB 0.645 38.658 38.000 0.021 0.000 1.242 59 I HN -0.357 7.870 8.210 0.029 0.000 0.452 60 P HA -0.088 4.337 4.420 0.009 0.000 0.257 60 P C -0.347 176.956 177.300 0.005 0.000 1.162 60 P CA 0.213 63.318 63.100 0.008 0.000 0.762 60 P CB 0.635 32.339 31.700 0.007 0.000 0.753 61 E N 3.436 123.639 120.200 0.005 0.000 2.169 61 E HA -0.442 3.909 4.350 0.002 0.000 0.202 61 E C 0.990 177.590 176.600 0.000 0.000 1.016 61 E CA 2.198 58.600 56.400 0.002 0.000 0.817 61 E CB 0.343 30.045 29.700 0.003 0.000 0.736 61 E HN 0.422 8.785 8.360 0.006 0.000 0.462 65 Q N 0.000 119.796 119.800 -0.006 0.000 0.000 65 Q HA 0.000 4.338 4.340 -0.004 0.000 0.000 65 Q CA 0.000 55.800 55.803 -0.005 0.000 0.000 65 Q CB 0.000 28.735 28.738 -0.005 0.000 0.000 65 Q HN 0.000 8.267 8.270 -0.005 0.000 0.000