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 1ghx_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 4.613 4.640 -0.045 0.000 0.175 55 D C 0.000 176.175 176.300 -0.209 0.000 2.045 55 D CA 0.000 53.946 54.000 -0.090 0.000 0.868 55 D CB 0.000 40.683 40.800 -0.196 0.000 0.688 56 F N 1.875 121.825 119.950 -0.000 0.000 2.396 56 F HA 0.049 4.576 4.527 -0.000 0.000 0.343 56 F C 0.350 176.150 175.800 -0.000 0.000 1.104 56 F CA -0.757 57.243 58.000 -0.000 0.000 1.161 56 F CB 1.020 40.020 39.000 -0.000 0.000 1.146 56 F HN -0.490 8.049 8.300 0.399 0.000 0.522 57 E N 2.795 123.063 120.200 0.114 0.000 2.373 57 E HA -0.023 4.357 4.350 0.050 0.000 0.263 57 E C -0.540 176.118 176.600 0.098 0.000 1.073 57 E CA -0.381 56.061 56.400 0.070 0.000 0.894 57 E CB 1.192 30.912 29.700 0.035 0.000 1.008 57 E HN 0.026 8.435 8.360 0.083 0.000 0.420 58 E N 2.132 122.370 120.200 0.063 0.000 2.392 58 E HA 0.002 4.390 4.350 0.063 0.000 0.259 58 E C -0.729 175.899 176.600 0.046 0.000 1.108 58 E CA 0.126 56.558 56.400 0.053 0.000 0.916 58 E CB 0.482 30.202 29.700 0.035 0.000 0.989 58 E HN 0.019 8.408 8.360 0.048 0.000 0.432 59 I N -3.867 116.725 120.570 0.037 0.000 2.846 59 I HA 0.511 4.699 4.170 0.031 0.000 0.307 59 I C -2.409 173.719 176.117 0.018 0.000 1.053 59 I CA -3.452 57.866 61.300 0.029 0.000 1.050 59 I CB 1.333 39.350 38.000 0.028 0.000 1.239 59 I HN -0.330 7.900 8.210 0.033 0.000 0.439 60 P HA -0.081 4.345 4.420 0.010 0.000 0.256 60 P C -0.475 176.829 177.300 0.007 0.000 1.173 60 P CA 0.222 63.328 63.100 0.010 0.000 0.768 60 P CB 0.561 32.266 31.700 0.009 0.000 0.758 61 E N 3.629 123.833 120.200 0.007 0.000 2.200 61 E HA -0.469 3.884 4.350 0.004 0.000 0.211 61 E C 0.951 177.552 176.600 0.002 0.000 1.048 61 E CA 2.230 58.633 56.400 0.004 0.000 0.851 61 E CB 0.355 30.057 29.700 0.004 0.000 0.747 61 E HN 0.417 8.781 8.360 0.008 0.000 0.462 65 Q N 0.000 119.797 119.800 -0.004 0.000 0.000 65 Q HA 0.000 4.338 4.340 -0.003 0.000 0.000 65 Q CA 0.000 55.801 55.803 -0.004 0.000 0.000 65 Q CB 0.000 28.736 28.738 -0.004 0.000 0.000 65 Q HN 0.000 8.268 8.270 -0.003 0.000 0.000