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 2zhe_1_I 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 0.000 176.229 176.300 -0.119 0.000 2.045 55 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 55 D CB 0.000 40.751 40.800 -0.081 0.000 0.688 56 F N 2.538 122.488 119.950 -0.000 0.000 2.408 56 F HA 0.363 4.890 4.527 -0.000 0.000 0.344 56 F C 0.936 176.736 175.800 -0.000 0.000 1.112 56 F CA -0.650 57.349 58.000 -0.000 0.000 1.096 56 F CB 1.279 40.279 39.000 -0.000 0.000 1.129 56 F HN -0.237 nan 8.300 nan 0.000 0.486 57 E N 2.587 122.862 120.200 0.125 0.000 2.418 57 E HA -0.051 4.299 4.350 -0.001 0.000 0.261 57 E C -0.028 176.634 176.600 0.104 0.000 1.070 57 E CA -0.473 55.977 56.400 0.082 0.000 0.931 57 E CB 0.512 30.239 29.700 0.045 0.000 0.954 57 E HN 0.698 nan 8.360 nan 0.000 0.439 58 E N 4.280 124.519 120.200 0.065 0.000 2.606 58 E HA -0.039 4.310 4.350 -0.001 0.000 0.248 58 E C -0.174 176.454 176.600 0.047 0.000 1.005 58 E CA -0.224 56.206 56.400 0.051 0.000 0.946 58 E CB -0.020 29.700 29.700 0.033 0.000 0.928 58 E HN 0.430 nan 8.360 nan 0.000 0.494 59 I N 2.480 123.075 120.570 0.042 0.000 2.581 59 I HA 0.374 4.543 4.170 -0.001 0.000 0.288 59 I C -2.236 173.893 176.117 0.019 0.000 1.047 59 I CA -2.405 58.913 61.300 0.030 0.000 1.374 59 I CB 0.530 38.541 38.000 0.019 0.000 1.423 59 I HN 0.356 nan 8.210 nan 0.000 0.549 60 P HA 0.109 nan 4.420 nan 0.000 0.261 60 P C 0.565 177.869 177.300 0.006 0.000 1.183 60 P CA 0.531 63.637 63.100 0.010 0.000 0.761 60 P CB 0.559 32.264 31.700 0.009 0.000 0.785 61 E N 2.713 122.916 120.200 0.005 0.000 2.333 61 E HA -0.165 4.185 4.350 -0.001 0.000 0.198 61 E C 0.771 177.371 176.600 0.001 0.000 1.007 61 E CA 1.005 57.406 56.400 0.002 0.000 0.845 61 E CB -0.956 28.745 29.700 0.003 0.000 0.766 61 E HN 0.786 nan 8.360 nan 0.000 0.507 64 L N 0.000 121.219 121.223 -0.006 0.000 2.949 64 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 64 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 64 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502