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 2hzs_1_K DATA FIRST_RESID 195 DATA SEQUENCE PFNVDDVLKF TFTGEK 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 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P C 0.000 177.239 177.300 -0.101 0.000 1.155 195 P CA 0.000 62.961 63.100 -0.232 0.000 0.800 195 P CB 0.000 31.420 31.700 -0.467 0.000 0.726 196 F N -0.787 119.164 119.950 0.001 0.000 2.944 196 F HA 0.467 4.994 4.527 0.000 0.000 0.324 196 F C -1.552 174.254 175.800 0.010 0.000 1.151 196 F CA -1.391 56.610 58.000 0.002 0.000 0.883 196 F CB 0.238 39.237 39.000 -0.002 0.000 1.341 196 F HN -0.164 nan 8.300 nan 0.000 0.456 197 N N 1.408 120.344 118.700 0.393 0.000 2.439 197 N HA 0.285 5.024 4.740 -0.000 0.000 0.249 197 N C 0.734 176.443 175.510 0.331 0.000 1.003 197 N CA -0.079 53.123 53.050 0.254 0.000 0.942 197 N CB 1.902 40.476 38.487 0.145 0.000 1.115 197 N HN 0.635 nan 8.380 nan 0.000 0.505 198 V N 3.630 123.733 119.914 0.315 0.000 2.250 198 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 198 V C 1.680 177.881 176.094 0.177 0.000 1.060 198 V CA 1.867 64.337 62.300 0.283 0.000 1.030 198 V CB -0.344 31.596 31.823 0.195 0.000 0.643 198 V HN 0.653 nan 8.190 nan 0.000 0.445 199 D N -0.267 120.212 120.400 0.132 0.000 2.123 199 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 199 D C 1.961 178.326 176.300 0.108 0.000 0.992 199 D CA 1.551 55.611 54.000 0.100 0.000 0.833 199 D CB -0.405 40.437 40.800 0.069 0.000 0.954 199 D HN 0.469 nan 8.370 nan 0.000 0.455 200 D N 0.042 120.509 120.400 0.111 0.000 2.117 200 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 200 D C 2.330 178.696 176.300 0.110 0.000 0.987 200 D CA 0.387 54.448 54.000 0.103 0.000 0.829 200 D CB -0.200 40.653 40.800 0.088 0.000 0.961 200 D HN 0.083 nan 8.370 nan 0.000 0.460 201 V N 1.210 121.168 119.914 0.073 0.000 2.295 201 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 201 V C 2.709 178.889 176.094 0.143 0.000 1.049 201 V CA 1.161 63.473 62.300 0.020 0.000 1.024 201 V CB -0.506 31.220 31.823 -0.161 0.000 0.648 201 V HN 0.178 nan 8.190 nan 0.000 0.447 202 L N -0.202 121.115 121.223 0.157 0.000 1.989 202 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 202 L C 2.635 179.689 176.870 0.306 0.000 1.071 202 L CA 1.889 56.873 54.840 0.240 0.000 0.749 202 L CB -0.657 41.547 42.059 0.242 0.000 0.890 202 L HN 0.278 nan 8.230 nan 0.000 0.431 203 K N 0.300 120.832 120.400 0.220 0.000 2.127 203 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 203 K C 1.911 178.621 176.600 0.183 0.000 1.047 203 K CA 1.746 58.145 56.287 0.186 0.000 0.927 203 K CB -0.573 32.001 32.500 0.123 0.000 0.716 203 K HN 0.228 nan 8.250 nan 0.000 0.450 204 F N 0.961 120.952 119.950 0.067 0.000 2.113 204 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 204 F C 2.075 177.881 175.800 0.010 0.000 1.103 204 F CA 2.304 60.319 58.000 0.025 0.000 1.248 204 F CB -1.078 37.911 39.000 -0.017 0.000 0.999 204 F HN 0.210 nan 8.300 nan 0.000 0.475 205 T N -1.956 112.477 114.554 -0.200 0.000 2.881 205 T HA -0.220 4.130 4.350 -0.000 0.000 0.270 205 T C 1.775 176.198 174.700 -0.463 0.000 1.068 205 T CA 1.554 63.409 62.100 -0.408 0.000 1.131 205 T CB -1.138 67.583 68.868 -0.245 0.000 0.871 205 T HN 0.285 nan 8.240 nan 0.000 0.479 206 F N 2.034 121.874 119.950 -0.184 0.000 2.619 206 F HA 0.221 4.748 4.527 -0.000 0.000 0.293 206 F C 2.597 178.310 175.800 -0.146 0.000 1.119 206 F CA 1.003 58.923 58.000 -0.132 0.000 1.445 206 F CB 0.263 39.222 39.000 -0.069 0.000 1.119 206 F HN 0.444 nan 8.300 nan 0.000 0.573 207 T N -5.886 108.655 114.554 -0.022 0.000 3.028 207 T HA 0.437 4.787 4.350 -0.000 0.000 0.262 207 T C 1.646 176.272 174.700 -0.124 0.000 0.916 207 T CA 0.564 62.637 62.100 -0.045 0.000 0.873 207 T CB 0.559 69.437 68.868 0.017 0.000 1.232 207 T HN 0.269 nan 8.240 nan 0.000 0.529 208 G N 1.486 110.117 108.800 -0.281 0.000 2.268 208 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.240 208 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.240 208 G C -0.048 174.927 174.900 0.124 0.000 1.010 208 G CA 0.314 45.267 45.100 -0.246 0.000 0.618 208 G HN 0.896 nan 8.290 nan 0.000 0.516 209 E N 1.652 121.914 120.200 0.102 0.000 2.383 209 E HA 0.595 4.945 4.350 -0.000 0.000 0.264 209 E C 0.636 177.367 176.600 0.219 0.000 1.050 209 E CA 0.244 56.727 56.400 0.137 0.000 0.896 209 E CB 0.370 30.117 29.700 0.079 0.000 0.982 209 E HN 0.738 nan 8.360 nan 0.000 0.424 210 K N 0.000 120.497 120.400 0.162 0.000 2.780 210 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 210 K CA 0.000 56.360 56.287 0.122 0.000 0.838 210 K CB 0.000 32.537 32.500 0.061 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543