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 2kib_1_D DATA FIRST_RESID 1 DATA SEQUENCE NFGAILS 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 N HA 0.000 4.789 4.740 0.081 0.000 0.220 1 N C 0.000 175.615 175.510 0.174 0.000 1.280 1 N CA 0.000 53.106 53.050 0.094 0.000 0.885 1 N CB 0.000 38.520 38.487 0.056 0.000 1.341 2 F N 3.271 123.221 119.950 -0.000 0.000 2.539 2 F HA 0.306 4.833 4.527 -0.000 0.000 0.318 2 F C -0.742 175.058 175.800 -0.000 0.000 1.135 2 F CA -0.052 57.949 58.000 -0.000 0.000 0.915 2 F CB 1.495 40.495 39.000 -0.000 0.000 1.176 2 F HN 0.092 8.503 8.300 0.185 0.000 0.440 3 G N 3.745 112.050 108.800 -0.826 0.000 2.566 3 G HA2 0.165 3.754 3.960 -0.620 0.000 0.311 3 G HA3 0.165 3.895 3.960 -0.384 0.000 0.311 3 G C -2.094 172.275 174.900 -0.885 0.000 1.322 3 G CA -0.171 44.502 45.100 -0.713 0.000 0.969 3 G HN 0.098 8.045 8.290 -0.573 0.000 0.490 4 A N 3.414 125.847 122.820 -0.646 0.000 2.398 4 A HA 0.317 4.467 4.320 -0.282 0.000 0.301 4 A C -0.919 176.562 177.584 -0.172 0.000 1.041 4 A CA -0.239 51.580 52.037 -0.364 0.000 0.711 4 A CB 1.795 20.636 19.000 -0.264 0.000 1.240 4 A HN 0.049 7.890 8.150 -0.515 0.000 0.420 5 I N 1.850 122.362 120.570 -0.098 0.000 2.436 5 I HA 0.249 4.383 4.170 -0.060 0.000 0.289 5 I C -0.921 175.179 176.117 -0.028 0.000 1.010 5 I CA -1.012 60.253 61.300 -0.059 0.000 1.098 5 I CB 0.977 38.945 38.000 -0.054 0.000 1.266 5 I HN 0.170 8.329 8.210 -0.084 0.000 0.434 6 L N 6.398 127.610 121.223 -0.018 0.000 2.341 6 L HA 0.381 4.720 4.340 -0.001 0.000 0.278 6 L C -0.298 176.569 176.870 -0.006 0.000 1.005 6 L CA -0.056 54.781 54.840 -0.005 0.000 0.818 6 L CB 0.730 42.791 42.059 0.003 0.000 1.259 6 L HN 0.254 8.470 8.230 -0.023 0.000 0.418 7 S N 0.000 115.698 115.700 -0.003 0.000 2.498 7 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 7 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 7 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 7 S HN 0.000 8.310 8.310 -0.001 0.000 0.517