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 2jf9_1_R DATA FIRST_RESID 1 DATA SEQUENCE SPGSREWFKD MLS 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.293 174.600 -0.511 0.000 1.055 1 S CA 0.000 58.089 58.200 -0.184 0.000 1.107 1 S CB 0.000 63.129 63.200 -0.119 0.000 0.593 2 P HA 0.304 nan 4.420 nan 0.000 0.261 2 P C 1.126 177.727 177.300 -1.164 0.000 1.173 2 P CA 1.882 63.870 63.100 -1.854 0.000 0.760 2 P CB 0.321 31.263 31.700 -1.264 0.000 0.783 3 G N 1.819 109.832 108.800 -1.312 0.000 2.234 3 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.235 3 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.235 3 G C 0.421 175.215 174.900 -0.176 0.000 0.997 3 G CA 0.200 44.918 45.100 -0.636 0.000 0.623 3 G HN 0.817 nan 8.290 nan 0.000 0.514 4 S N 0.305 115.913 115.700 -0.153 0.000 2.584 4 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 4 S C 1.403 176.148 174.600 0.241 0.000 1.346 4 S CA 0.644 58.884 58.200 0.067 0.000 1.018 4 S CB 1.690 64.915 63.200 0.041 0.000 0.899 4 S HN 0.599 nan 8.310 nan 0.000 0.542 5 R N 0.744 121.390 120.500 0.242 0.000 2.103 5 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 5 R C 1.654 178.096 176.300 0.237 0.000 1.142 5 R CA 2.133 58.393 56.100 0.267 0.000 0.960 5 R CB -0.469 29.925 30.300 0.157 0.000 0.858 5 R HN 0.821 nan 8.270 nan 0.000 0.439 6 E N -0.629 119.675 120.200 0.172 0.000 2.072 6 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 6 E C 1.299 177.987 176.600 0.148 0.000 0.985 6 E CA 1.375 57.854 56.400 0.131 0.000 0.801 6 E CB -0.468 29.290 29.700 0.097 0.000 0.750 6 E HN 0.448 nan 8.360 nan 0.000 0.452 7 W N 0.224 121.501 121.300 -0.038 0.000 2.333 7 W HA -0.234 4.426 4.660 -0.000 0.000 0.316 7 W C 1.618 178.081 176.519 -0.093 0.000 1.215 7 W CA 1.581 58.858 57.345 -0.114 0.000 1.278 7 W CB -0.397 28.922 29.460 -0.236 0.000 1.154 7 W HN 0.020 nan 8.180 nan 0.000 0.486 8 F N 0.952 121.088 119.950 0.309 0.000 2.095 8 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 8 F C 2.600 178.373 175.800 -0.045 0.000 1.104 8 F CA 2.284 60.354 58.000 0.117 0.000 1.232 8 F CB -1.347 37.766 39.000 0.188 0.000 0.987 8 F HN -0.153 nan 8.300 nan 0.000 0.475 9 K N 0.323 120.831 120.400 0.181 0.000 2.009 9 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 9 K C 1.765 178.353 176.600 -0.020 0.000 1.049 9 K CA 2.091 58.419 56.287 0.069 0.000 0.929 9 K CB -0.321 32.219 32.500 0.065 0.000 0.714 9 K HN 0.108 nan 8.250 nan 0.000 0.440 10 D N 0.336 120.692 120.400 -0.073 0.000 2.116 10 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 10 D C 1.896 178.068 176.300 -0.214 0.000 0.998 10 D CA 1.261 55.176 54.000 -0.143 0.000 0.836 10 D CB -0.075 40.612 40.800 -0.189 0.000 0.951 10 D HN 0.254 nan 8.370 nan 0.000 0.449 11 M N -0.345 119.048 119.600 -0.345 0.000 2.319 11 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 11 M C 2.024 178.222 176.300 -0.170 0.000 1.068 11 M CA 0.703 55.780 55.300 -0.373 0.000 1.118 11 M CB -0.428 31.762 32.600 -0.683 0.000 1.395 11 M HN 0.060 nan 8.290 nan 0.000 0.435 12 L N -0.536 120.634 121.223 -0.088 0.000 2.567 12 L HA 0.038 4.378 4.340 -0.000 0.000 0.225 12 L C 1.083 177.932 176.870 -0.035 0.000 1.119 12 L CA -0.160 54.660 54.840 -0.034 0.000 0.871 12 L CB -0.107 41.957 42.059 0.008 0.000 1.036 12 L HN 0.239 nan 8.230 nan 0.000 0.459 13 S N 0.000 115.672 115.700 -0.047 0.000 0.000 13 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 13 S CA 0.000 58.179 58.200 -0.035 0.000 0.000 13 S CB 0.000 63.186 63.200 -0.023 0.000 0.000 13 S HN 0.000 nan 8.310 nan 0.000 0.000