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 3btb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEELQDDYED MMEEN 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 M HA 0.000 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N -0.132 120.057 120.200 -0.018 0.000 3.844 2 E HA 0.150 4.474 4.350 -0.042 0.000 0.260 2 E C -0.820 175.751 176.600 -0.048 0.000 1.163 2 E CA 0.350 56.735 56.400 -0.024 0.000 1.261 2 E CB 0.588 30.297 29.700 0.016 0.000 1.261 2 E HN -0.103 8.245 8.360 -0.021 0.000 0.399 3 E N 0.991 121.147 120.200 -0.073 0.000 2.261 3 E HA 0.111 4.429 4.350 -0.053 0.000 0.308 3 E C -0.974 175.558 176.600 -0.113 0.000 1.400 3 E CA -0.895 55.461 56.400 -0.074 0.000 1.542 3 E CB -1.495 28.171 29.700 -0.057 0.000 1.369 3 E HN 0.216 8.529 8.360 -0.078 0.000 0.493 4 L N 1.260 122.411 121.223 -0.120 0.000 2.387 4 L HA 0.241 4.462 4.340 -0.199 0.000 0.266 4 L C 0.635 177.465 176.870 -0.067 0.000 1.059 4 L CA -0.112 54.641 54.840 -0.145 0.000 0.801 4 L CB 1.334 43.295 42.059 -0.162 0.000 1.223 4 L HN -0.414 7.702 8.230 -0.086 0.062 0.456 5 Q N -0.043 119.725 119.800 -0.054 0.000 2.313 5 Q HA 0.040 4.372 4.340 -0.013 0.000 0.263 5 Q C -0.976 175.028 176.000 0.007 0.000 0.820 5 Q CA 0.400 56.191 55.803 -0.020 0.000 0.974 5 Q CB 0.828 29.553 28.738 -0.022 0.000 1.156 5 Q HN 0.398 8.621 8.270 -0.078 0.000 0.517 6 D N 0.422 120.836 120.400 0.024 0.000 2.621 6 D HA 0.083 4.751 4.640 0.047 0.000 0.255 6 D C -0.931 175.442 176.300 0.122 0.000 1.122 6 D CA -0.930 53.107 54.000 0.061 0.000 1.096 6 D CB 0.406 41.242 40.800 0.061 0.000 1.282 6 D HN -0.478 7.895 8.370 0.005 0.000 0.619 7 D N -2.792 117.678 120.400 0.117 0.000 2.690 7 D HA -0.016 4.701 4.640 0.129 0.000 0.236 7 D C 0.091 176.457 176.300 0.109 0.000 1.218 7 D CA -0.822 53.244 54.000 0.110 0.000 0.829 7 D CB -1.656 39.174 40.800 0.050 0.000 1.009 7 D HN 0.305 8.725 8.370 0.084 0.000 0.482 8 Y N 0.331 120.631 120.300 -0.000 0.000 2.029 8 Y HA -0.445 4.105 4.550 -0.000 0.000 0.269 8 Y C 0.793 176.693 175.900 -0.000 0.000 1.201 8 Y CA 1.912 60.012 58.100 -0.000 0.000 1.115 8 Y CB -0.232 38.228 38.460 -0.000 0.000 0.945 8 Y HN -0.705 7.714 8.280 0.408 0.106 0.497 9 E N -1.408 118.083 120.200 -1.182 0.000 2.197 9 E HA -0.356 3.197 4.350 -1.329 0.000 0.184 9 E C -1.261 174.913 176.600 -0.711 0.000 1.439 9 E CA 0.768 56.587 56.400 -0.969 0.000 0.688 9 E CB -1.244 28.213 29.700 -0.405 0.000 1.090 9 E HN 0.248 7.850 8.360 -1.263 0.000 0.341 10 D N -7.875 111.951 120.400 -0.958 0.000 2.876 10 D HA -0.331 4.332 4.640 0.039 0.000 0.196 10 D C -1.222 175.064 176.300 -0.023 0.000 1.014 10 D CA 1.391 55.249 54.000 -0.235 0.000 1.012 10 D CB -0.814 39.922 40.800 -0.106 0.000 1.080 10 D HN 0.213 7.207 8.370 -2.293 0.000 0.438 11 M N -3.982 115.597 119.600 -0.035 0.000 1.999 11 M HA 0.299 4.830 4.480 0.085 0.000 0.299 11 M C -0.989 175.411 176.300 0.168 0.000 0.900 11 M CA -0.843 54.495 55.300 0.064 0.000 0.904 11 M CB 0.216 32.819 32.600 0.005 0.000 1.477 11 M HN -0.765 7.312 8.290 -0.229 0.076 0.403 12 M N 5.517 125.245 119.600 0.213 0.000 3.436 12 M HA 0.045 4.664 4.480 0.232 0.000 0.240 12 M C -0.620 175.732 176.300 0.086 0.000 1.469 12 M CA 0.345 55.747 55.300 0.170 0.000 1.622 12 M CB -1.944 30.713 32.600 0.096 0.000 1.098 12 M HN 0.404 8.805 8.290 0.185 0.000 0.568 13 E N 2.567 122.813 120.200 0.077 0.000 2.266 13 E HA 0.200 4.573 4.350 0.037 0.000 0.268 13 E C -1.263 175.361 176.600 0.041 0.000 0.879 13 E CA -0.377 56.051 56.400 0.046 0.000 0.762 13 E CB 1.767 31.488 29.700 0.035 0.000 1.199 13 E HN -0.296 8.085 8.360 0.096 0.037 0.422 14 E N 1.983 122.200 120.200 0.028 0.000 2.308 14 E HA 0.231 4.595 4.350 0.025 0.000 0.275 14 E C -1.300 175.309 176.600 0.016 0.000 0.890 14 E CA -0.348 56.066 56.400 0.023 0.000 0.754 14 E CB 1.574 31.287 29.700 0.022 0.000 1.207 14 E HN 0.215 8.589 8.360 0.024 0.000 0.426 15 N N 0.000 118.708 118.700 0.014 0.000 1.763 15 N HA 0.000 4.746 4.740 0.009 0.000 0.220 15 N CA 0.000 53.056 53.050 0.010 0.000 0.885 15 N CB 0.000 38.493 38.487 0.009 0.000 1.341 15 N HN 0.000 8.389 8.380 0.015 0.000 0.667