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 3jzq_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ETFEHWWSQL LS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.538 176.600 -0.103 0.000 1.382 1 E CA 0.000 56.246 56.400 -0.256 0.000 0.976 1 E CB 0.000 29.212 29.700 -0.813 0.000 0.812 2 T N -0.347 114.097 114.554 -0.185 0.000 2.918 2 T HA 0.335 4.682 4.350 -0.004 0.000 0.283 2 T C 1.057 175.838 174.700 0.134 0.000 1.001 2 T CA -0.297 61.823 62.100 0.033 0.000 1.041 2 T CB 0.457 69.347 68.868 0.036 0.000 1.028 2 T HN 0.458 nan 8.240 nan 0.000 0.511 3 F N 0.921 121.009 119.950 0.229 0.000 2.095 3 F HA -0.057 4.472 4.527 0.003 0.000 0.298 3 F C 2.390 178.363 175.800 0.287 0.000 1.104 3 F CA 2.092 60.291 58.000 0.332 0.000 1.232 3 F CB -0.446 38.664 39.000 0.183 0.000 0.987 3 F HN 0.911 nan 8.300 nan 0.000 0.475 4 E N -0.999 119.182 120.200 -0.032 0.000 2.070 4 E HA -0.370 3.977 4.350 -0.004 0.000 0.197 4 E C 2.253 178.800 176.600 -0.089 0.000 1.004 4 E CA 1.708 58.058 56.400 -0.084 0.000 0.805 4 E CB -0.472 29.253 29.700 0.041 0.000 0.744 4 E HN 0.713 nan 8.360 nan 0.000 0.451 5 H N -1.145 117.814 119.070 -0.184 0.000 2.321 5 H HA -0.150 4.403 4.556 -0.006 0.000 0.300 5 H C 1.713 176.901 175.328 -0.233 0.000 1.087 5 H CA 2.421 58.307 56.048 -0.269 0.000 1.319 5 H CB -0.351 29.131 29.762 -0.467 0.000 1.379 5 H HN 0.248 nan 8.280 nan 0.000 0.501 6 W N -0.281 121.042 121.300 0.037 0.000 2.358 6 W HA -0.204 4.440 4.660 -0.026 0.000 0.303 6 W C 2.546 178.983 176.519 -0.137 0.000 1.208 6 W CA 0.414 57.748 57.345 -0.018 0.000 1.274 6 W CB -0.518 28.960 29.460 0.030 0.000 1.138 6 W HN 0.328 nan 8.180 nan 0.000 0.515 7 W N 1.528 122.695 121.300 -0.220 0.000 2.388 7 W HA -0.214 4.455 4.660 0.015 0.000 0.294 7 W C 2.380 178.794 176.519 -0.175 0.000 1.212 7 W CA 2.238 59.413 57.345 -0.284 0.000 1.271 7 W CB -0.613 28.503 29.460 -0.575 0.000 1.126 7 W HN -0.063 nan 8.180 nan 0.000 0.535 8 S N 0.019 115.700 115.700 -0.032 0.000 2.474 8 S HA -0.166 4.302 4.470 -0.004 0.000 0.235 8 S C 1.331 175.826 174.600 -0.176 0.000 0.997 8 S CA 0.827 58.971 58.200 -0.093 0.000 0.949 8 S CB -0.346 62.794 63.200 -0.100 0.000 0.766 8 S HN 0.217 nan 8.310 nan 0.000 0.517 9 Q N 0.718 120.395 119.800 -0.204 0.000 2.403 9 Q HA 0.393 4.731 4.340 -0.004 0.000 0.203 9 Q C 0.376 176.285 176.000 -0.151 0.000 0.932 9 Q CA -0.009 55.694 55.803 -0.166 0.000 0.945 9 Q CB -0.252 28.407 28.738 -0.131 0.000 1.045 9 Q HN 0.584 nan 8.270 nan 0.000 0.511 10 L N 0.884 121.962 121.223 -0.241 0.000 2.464 10 L HA 0.098 4.435 4.340 -0.004 0.000 0.264 10 L C 0.315 177.056 176.870 -0.214 0.000 1.199 10 L CA -0.765 53.902 54.840 -0.287 0.000 0.818 10 L CB 0.278 42.006 42.059 -0.551 0.000 1.102 10 L HN 0.066 nan 8.230 nan 0.000 0.473 11 L N 2.657 123.776 121.223 -0.174 0.000 2.407 11 L HA 0.159 4.496 4.340 -0.004 0.000 0.282 11 L C 0.345 177.137 176.870 -0.130 0.000 1.110 11 L CA 0.558 55.325 54.840 -0.121 0.000 0.863 11 L CB 0.221 42.224 42.059 -0.093 0.000 1.207 11 L HN 0.703 nan 8.230 nan 0.000 0.454 12 S N 0.000 115.637 115.700 -0.106 0.000 2.498 12 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 12 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 12 S CB 0.000 63.158 63.200 -0.071 0.000 0.593 12 S HN 0.000 nan 8.310 nan 0.000 0.517