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 2zhw_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 0.000 176.287 176.300 -0.021 0.000 2.045 55 D CA 0.000 54.029 54.000 0.048 0.000 0.868 55 D CB 0.000 40.827 40.800 0.044 0.000 0.688 56 F N 2.770 122.720 119.950 -0.000 0.000 2.391 56 F HA 0.339 4.866 4.527 -0.000 0.000 0.359 56 F C 0.771 176.571 175.800 -0.000 0.000 1.122 56 F CA -0.646 57.354 58.000 -0.000 0.000 1.120 56 F CB 1.207 40.207 39.000 -0.000 0.000 1.142 56 F HN -0.179 nan 8.300 nan 0.000 0.483 57 E N 2.770 123.015 120.200 0.075 0.000 2.529 57 E HA 0.081 4.423 4.350 -0.014 0.000 0.259 57 E C 0.249 176.907 176.600 0.097 0.000 0.966 57 E CA -0.060 56.377 56.400 0.061 0.000 0.937 57 E CB 0.571 30.282 29.700 0.018 0.000 0.923 57 E HN 0.755 nan 8.360 nan 0.000 0.468 58 E N 4.938 125.180 120.200 0.069 0.000 2.924 58 E HA 0.010 4.351 4.350 -0.014 0.000 0.236 58 E C 0.253 176.885 176.600 0.052 0.000 1.028 58 E CA 0.785 57.219 56.400 0.057 0.000 0.952 58 E CB -0.949 28.773 29.700 0.036 0.000 0.918 58 E HN 0.509 nan 8.360 nan 0.000 0.536 59 I N 0.389 120.994 120.570 0.058 0.000 2.938 59 I HA 0.454 4.615 4.170 -0.014 0.000 0.285 59 I C -1.973 174.161 176.117 0.028 0.000 1.182 59 I CA -1.763 59.564 61.300 0.044 0.000 1.388 59 I CB 0.149 38.173 38.000 0.041 0.000 1.390 59 I HN 0.237 nan 8.210 nan 0.000 0.600 60 P HA 0.081 nan 4.420 nan 0.000 0.267 60 P C 0.646 177.954 177.300 0.012 0.000 1.195 60 P CA 0.718 63.828 63.100 0.015 0.000 0.773 60 P CB 0.374 32.082 31.700 0.013 0.000 0.837 61 E N 1.870 122.076 120.200 0.010 0.000 2.047 61 E HA -0.154 4.188 4.350 -0.014 0.000 0.191 61 E C 0.776 177.379 176.600 0.005 0.000 0.987 61 E CA 1.500 57.904 56.400 0.007 0.000 0.799 61 E CB -1.385 28.319 29.700 0.006 0.000 0.752 61 E HN 0.809 nan 8.360 nan 0.000 0.449 64 L N 0.000 121.223 121.223 -0.000 0.000 2.949 64 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 64 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 64 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502