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 1wbg_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 0.000 176.231 176.300 -0.115 0.000 2.045 55 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 55 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 56 F N 2.508 122.458 119.950 -0.000 0.000 2.380 56 F HA 0.373 4.900 4.527 -0.000 0.000 0.325 56 F C 1.042 176.842 175.800 -0.000 0.000 1.136 56 F CA -0.337 57.663 58.000 -0.000 0.000 1.171 56 F CB 0.726 39.726 39.000 -0.000 0.000 1.230 56 F HN -0.203 nan 8.300 nan 0.000 0.554 57 E N 1.547 121.846 120.200 0.165 0.000 2.290 57 E HA 0.073 4.423 4.350 0.000 0.000 0.277 57 E C -0.738 175.928 176.600 0.110 0.000 1.035 57 E CA -0.712 55.749 56.400 0.101 0.000 0.873 57 E CB 0.420 30.157 29.700 0.062 0.000 1.029 57 E HN 0.457 nan 8.360 nan 0.000 0.419 58 E N 3.466 123.711 120.200 0.076 0.000 3.434 58 E HA -0.143 4.207 4.350 0.000 0.000 0.248 58 E C 0.140 176.766 176.600 0.042 0.000 0.895 58 E CA 0.634 57.064 56.400 0.050 0.000 0.953 58 E CB -0.540 29.180 29.700 0.034 0.000 0.893 58 E HN 0.407 nan 8.360 nan 0.000 0.570 59 I N 0.044 120.634 120.570 0.032 0.000 2.713 59 I HA 0.461 4.631 4.170 0.000 0.000 0.300 59 I C -1.816 174.308 176.117 0.013 0.000 1.009 59 I CA -2.771 58.542 61.300 0.022 0.000 1.305 59 I CB 0.437 38.444 38.000 0.012 0.000 1.430 59 I HN 0.180 nan 8.210 nan 0.000 0.546 60 P HA -0.007 nan 4.420 nan 0.000 0.264 60 P C 0.256 177.557 177.300 0.003 0.000 1.183 60 P CA -0.005 63.099 63.100 0.007 0.000 0.763 60 P CB 0.468 32.172 31.700 0.006 0.000 0.807 61 E N 2.640 122.842 120.200 0.002 0.000 2.268 61 E HA -0.149 4.201 4.350 0.000 0.000 0.195 61 E C 0.257 176.856 176.600 -0.002 0.000 0.995 61 E CA 0.286 56.686 56.400 -0.000 0.000 0.836 61 E CB -0.191 29.509 29.700 0.001 0.000 0.763 61 E HN 0.683 nan 8.360 nan 0.000 0.491 64 L N 0.000 121.217 121.223 -0.010 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 64 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502