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 2j8u_1_J DATA FIRST_RESID 1 DATA SEQUENCE ALWGFFPVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.642 177.584 0.097 0.000 1.274 1 A CA 0.000 52.078 52.037 0.069 0.000 0.836 1 A CB 0.000 19.039 19.000 0.065 0.000 0.831 2 L N 1.207 122.504 121.223 0.122 0.000 2.439 2 L HA 0.350 4.691 4.340 0.001 0.000 0.261 2 L C 0.206 177.219 176.870 0.240 0.000 1.153 2 L CA -0.446 54.500 54.840 0.177 0.000 0.808 2 L CB 0.625 42.794 42.059 0.183 0.000 1.126 2 L HN 0.845 nan 8.230 nan 0.000 0.460 3 W N 1.368 122.694 121.300 0.044 0.000 2.253 3 W HA 0.262 4.923 4.660 0.001 0.000 0.322 3 W C 1.026 177.477 176.519 -0.113 0.000 1.342 3 W CA -0.981 56.355 57.345 -0.015 0.000 1.218 3 W CB 0.951 30.405 29.460 -0.010 0.000 1.205 3 W HN 0.530 nan 8.180 nan 0.000 0.551 4 G N 4.818 113.449 108.800 -0.281 0.000 2.985 4 G HA2 -0.053 3.908 3.960 0.001 0.000 0.209 4 G HA3 -0.053 3.908 3.960 0.001 0.000 0.209 4 G C -0.628 173.527 174.900 -1.241 0.000 1.165 4 G CA -0.186 44.593 45.100 -0.535 0.000 0.776 4 G HN 0.314 nan 8.290 nan 0.000 0.541 5 F N 0.873 119.656 119.950 -1.945 0.000 2.469 5 F HA 0.667 5.194 4.527 0.001 0.000 0.332 5 F C -1.339 173.333 175.800 -1.880 0.000 1.103 5 F CA -2.318 54.574 58.000 -1.847 0.000 0.979 5 F CB 1.480 39.597 39.000 -1.473 0.000 1.137 5 F HN -0.075 nan 8.300 nan 0.000 0.463 6 F N 5.951 125.206 119.950 -1.159 0.000 2.453 6 F HA 0.403 4.930 4.527 0.001 0.000 0.358 6 F C -2.231 173.173 175.800 -0.661 0.000 1.129 6 F CA -2.087 55.496 58.000 -0.694 0.000 1.200 6 F CB -0.254 38.492 39.000 -0.424 0.000 1.431 6 F HN 0.232 nan 8.300 nan 0.000 0.503 7 P HA 0.418 nan 4.420 nan 0.000 0.282 7 P C -0.505 176.788 177.300 -0.013 0.000 1.249 7 P CA -0.393 62.627 63.100 -0.134 0.000 0.806 7 P CB 2.051 33.827 31.700 0.126 0.000 0.984 8 V N 0.611 120.520 119.914 -0.009 0.000 2.834 8 V HA 0.478 4.599 4.120 0.001 0.000 0.313 8 V C 0.433 176.548 176.094 0.034 0.000 1.060 8 V CA -0.971 61.334 62.300 0.009 0.000 0.989 8 V CB 0.674 32.491 31.823 -0.010 0.000 1.041 8 V HN 0.357 nan 8.190 nan 0.000 0.459 9 L N 0.000 121.242 121.223 0.032 0.000 2.949 9 L HA 0.000 4.341 4.340 0.001 0.000 0.249 9 L CA 0.000 54.861 54.840 0.035 0.000 0.813 9 L CB 0.000 42.078 42.059 0.032 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502