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 3bxq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.114 45.100 0.024 0.000 0.502 2 I N 1.305 121.851 120.570 -0.041 0.000 2.286 2 I HA -0.213 3.949 4.170 -0.013 0.000 0.248 2 I C 1.520 177.554 176.117 -0.138 0.000 1.115 2 I CA 1.590 62.823 61.300 -0.111 0.000 1.392 2 I CB 0.409 38.187 38.000 -0.369 0.000 1.065 2 I HN 0.344 8.543 8.210 -0.018 0.000 0.418 3 V N -1.710 118.106 119.914 -0.163 0.000 2.343 3 V HA -0.512 3.531 4.120 -0.129 0.000 0.247 3 V C 1.604 177.659 176.094 -0.066 0.000 1.051 3 V CA 3.900 66.129 62.300 -0.118 0.000 1.036 3 V CB -0.419 31.340 31.823 -0.107 0.000 0.654 3 V HN -0.041 8.037 8.190 -0.188 0.000 0.451 4 E N -1.781 118.391 120.200 -0.047 0.000 2.051 4 E HA -0.261 4.074 4.350 -0.026 0.000 0.189 4 E C 1.967 178.557 176.600 -0.018 0.000 0.979 4 E CA 2.890 59.274 56.400 -0.026 0.000 0.803 4 E CB -0.749 28.942 29.700 -0.016 0.000 0.761 4 E HN -0.668 7.652 8.360 -0.050 0.010 0.451 5 Q N 1.655 121.447 119.800 -0.013 0.000 2.061 5 Q HA -0.345 3.997 4.340 0.003 0.000 0.204 5 Q C 2.417 178.414 176.000 -0.004 0.000 0.984 5 Q CA 3.335 59.137 55.803 -0.001 0.000 0.846 5 Q CB 0.032 28.778 28.738 0.013 0.000 0.902 5 Q HN 0.275 8.535 8.270 -0.016 0.000 0.421 6 c N -3.069 115.522 118.600 -0.016 0.000 2.410 6 c HA -0.307 4.261 4.570 -0.003 0.000 0.281 6 c C 2.112 176.194 174.090 -0.014 0.000 1.318 6 c CA 3.957 60.278 56.329 -0.015 0.000 1.776 6 c CB -1.850 40.641 42.510 -0.031 0.000 1.942 6 c HN 0.023 8.236 8.230 -0.028 0.000 0.508 7 C N -0.271 119.019 119.300 -0.017 0.000 2.524 7 C HA -0.080 4.372 4.460 -0.013 0.000 0.284 7 C C 1.615 176.600 174.990 -0.008 0.000 1.346 7 C CA 1.568 60.578 59.018 -0.014 0.000 1.739 7 C CB -0.746 26.983 27.740 -0.019 0.000 2.119 7 C HN -0.280 7.815 8.230 -0.022 0.123 0.501 8 T N -2.138 112.412 114.554 -0.007 0.000 3.023 8 T HA -0.180 4.168 4.350 -0.004 0.000 0.266 8 T C 0.867 175.567 174.700 -0.000 0.000 1.093 8 T CA 1.943 64.041 62.100 -0.003 0.000 1.129 8 T CB 0.474 69.341 68.868 -0.003 0.000 0.899 8 T HN 0.167 8.401 8.240 -0.009 0.000 0.491 9 S N 0.713 116.414 115.700 0.001 0.000 4.422 9 S HA 0.084 4.557 4.470 0.005 0.000 0.210 9 S C -1.924 172.679 174.600 0.006 0.000 1.082 9 S CA -0.873 57.330 58.200 0.005 0.000 1.813 9 S CB 1.621 64.826 63.200 0.009 0.000 0.877 9 S HN -0.122 8.161 8.310 -0.000 0.027 0.755 10 I N -5.599 114.978 120.570 0.011 0.000 3.006 10 I HA 0.297 4.472 4.170 0.009 0.000 0.306 10 I C -2.010 174.119 176.117 0.021 0.000 1.250 10 I CA -2.033 59.275 61.300 0.013 0.000 0.996 10 I CB 3.107 41.116 38.000 0.016 0.000 1.261 10 I HN -0.559 7.659 8.210 0.014 0.000 0.442 11 c N 0.633 119.248 118.600 0.025 0.000 3.241 11 c HA 0.647 5.356 4.570 0.046 -0.111 0.312 11 c C -0.821 173.298 174.090 0.048 0.000 1.350 11 c CA -2.241 54.111 56.329 0.039 0.000 1.415 11 c CB 3.482 46.012 42.510 0.033 0.000 1.770 11 c HN 0.245 8.486 8.230 0.020 0.000 0.466 12 S N 0.416 116.161 115.700 0.076 0.000 2.690 12 S HA 0.337 4.855 4.470 0.079 0.000 0.291 12 S C 0.614 175.252 174.600 0.064 0.000 1.138 12 S CA -0.802 57.457 58.200 0.099 0.000 1.013 12 S CB 2.213 65.525 63.200 0.186 0.000 1.053 12 S HN 0.550 9.231 8.310 0.086 -0.319 0.539 13 L N 0.345 121.562 121.223 -0.010 0.000 2.201 13 L HA -0.236 4.062 4.340 -0.069 0.000 0.212 13 L C 1.567 178.330 176.870 -0.178 0.000 1.105 13 L CA 2.724 57.484 54.840 -0.134 0.000 0.775 13 L CB -0.784 41.121 42.059 -0.257 0.000 0.913 13 L HN 0.623 8.858 8.230 0.008 0.000 0.440 14 Y N -2.000 118.318 120.300 0.030 0.000 2.263 14 Y HA -0.300 4.264 4.550 0.024 0.000 0.292 14 Y C 2.637 178.561 175.900 0.039 0.000 1.130 14 Y CA 2.779 60.895 58.100 0.027 0.000 1.179 14 Y CB -0.745 37.726 38.460 0.018 0.000 0.998 14 Y HN -0.250 8.061 8.280 0.097 0.028 0.532 15 Q N -1.372 118.541 119.800 0.188 0.000 2.119 15 Q HA -0.277 4.148 4.340 0.142 0.000 0.201 15 Q C 2.776 178.896 176.000 0.200 0.000 0.972 15 Q CA 2.783 58.684 55.803 0.162 0.000 0.847 15 Q CB -0.073 28.753 28.738 0.148 0.000 0.903 15 Q HN -0.472 7.815 8.270 0.192 0.099 0.433 16 L N -0.666 120.650 121.223 0.154 0.000 2.131 16 L HA -0.350 4.159 4.340 0.281 0.000 0.210 16 L C 2.120 179.105 176.870 0.191 0.000 1.092 16 L CA 2.882 57.831 54.840 0.182 0.000 0.759 16 L CB -0.535 41.559 42.059 0.059 0.000 0.903 16 L HN -0.256 7.941 8.230 0.100 0.094 0.435 17 E N -0.564 119.688 120.200 0.088 0.000 2.267 17 E HA -0.326 4.047 4.350 0.038 0.000 0.197 17 E C 2.209 178.825 176.600 0.026 0.000 0.998 17 E CA 2.698 59.126 56.400 0.047 0.000 0.830 17 E CB -0.437 29.277 29.700 0.022 0.000 0.751 17 E HN -0.301 7.980 8.360 0.060 0.115 0.491 18 N N -2.219 116.473 118.700 -0.013 0.000 2.573 18 N HA -0.184 4.464 4.740 -0.154 0.000 0.187 18 N C 0.304 175.571 175.510 -0.405 0.000 1.107 18 N CA 1.409 54.322 53.050 -0.228 0.000 0.918 18 N CB -0.038 38.229 38.487 -0.367 0.000 0.966 18 N HN -0.570 7.699 8.380 0.054 0.143 0.448 19 Y N -2.841 117.461 120.300 0.005 0.000 2.696 19 Y HA 0.021 4.573 4.550 0.003 0.000 0.260 19 Y C -0.607 175.291 175.900 -0.002 0.000 1.165 19 Y CA -0.706 57.395 58.100 0.002 0.000 1.189 19 Y CB -0.366 38.094 38.460 0.000 0.000 1.180 19 Y HN -0.490 7.707 8.280 0.174 0.187 0.538 20 C N 0.854 120.202 119.300 0.081 0.000 2.398 20 C HA 0.072 4.569 4.460 0.062 0.000 0.364 20 C C -0.301 174.706 174.990 0.028 0.000 1.219 20 C CA -0.547 58.501 59.018 0.051 0.000 2.312 20 C CB 0.241 27.997 27.740 0.027 0.000 2.428 20 C HN -0.473 7.711 8.230 0.035 0.067 0.564 21 N N 0.000 118.715 118.700 0.024 0.000 1.763 21 N HA 0.000 4.748 4.740 0.014 0.000 0.220 21 N CA 0.000 53.059 53.050 0.015 0.000 0.885 21 N CB 0.000 38.496 38.487 0.016 0.000 1.341 21 N HN 0.000 8.396 8.380 0.026 0.000 0.667