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 1kdd_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVKQLEAEVE ELESEIWHLE NEVARLEKEN AECE 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 0.000 176.599 176.600 -0.001 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 V N 2.171 122.084 119.914 -0.002 0.000 2.261 2 V HA -0.238 3.882 4.120 0.000 0.000 0.246 2 V C 2.536 178.628 176.094 -0.003 0.000 1.047 2 V CA 2.537 64.835 62.300 -0.003 0.000 1.015 2 V CB -0.517 31.304 31.823 -0.003 0.000 0.642 2 V HN 0.521 nan 8.190 nan 0.000 0.446 3 K N 0.224 120.623 120.400 -0.003 0.000 2.063 3 K HA -0.250 4.070 4.320 0.000 0.000 0.208 3 K C 2.581 179.180 176.600 -0.002 0.000 1.048 3 K CA 2.070 58.355 56.287 -0.003 0.000 0.928 3 K CB -0.540 31.959 32.500 -0.002 0.000 0.713 3 K HN 0.617 nan 8.250 nan 0.000 0.442 4 Q N 1.272 121.072 119.800 -0.000 0.000 2.084 4 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 4 Q C 2.092 178.093 176.000 0.001 0.000 0.978 4 Q CA 1.606 57.410 55.803 0.001 0.000 0.844 4 Q CB -0.920 27.819 28.738 0.001 0.000 0.898 4 Q HN 0.358 nan 8.270 nan 0.000 0.426 5 L N -0.110 121.113 121.223 -0.000 0.000 2.109 5 L HA -0.125 4.215 4.340 0.000 0.000 0.207 5 L C 2.638 179.507 176.870 -0.002 0.000 1.086 5 L CA 1.408 56.248 54.840 -0.000 0.000 0.760 5 L CB -0.344 41.714 42.059 -0.001 0.000 0.910 5 L HN 0.513 nan 8.230 nan 0.000 0.437 6 E N 0.448 120.645 120.200 -0.004 0.000 2.110 6 E HA -0.213 4.137 4.350 0.000 0.000 0.193 6 E C 2.301 178.898 176.600 -0.006 0.000 0.988 6 E CA 1.164 57.560 56.400 -0.006 0.000 0.804 6 E CB -0.118 29.578 29.700 -0.008 0.000 0.745 6 E HN 0.506 nan 8.360 nan 0.000 0.458 7 A N 1.355 124.173 122.820 -0.002 0.000 1.897 7 A HA -0.223 4.097 4.320 0.000 0.000 0.215 7 A C 2.055 179.641 177.584 0.003 0.000 1.181 7 A CA 1.509 53.546 52.037 0.000 0.000 0.620 7 A CB -0.370 18.631 19.000 0.003 0.000 0.821 7 A HN 0.257 nan 8.150 nan 0.000 0.443 8 E N -0.183 120.019 120.200 0.003 0.000 2.077 8 E HA -0.128 4.222 4.350 0.000 0.000 0.193 8 E C 1.801 178.404 176.600 0.005 0.000 0.989 8 E CA 1.393 57.796 56.400 0.006 0.000 0.800 8 E CB -0.150 29.553 29.700 0.006 0.000 0.746 8 E HN 0.258 nan 8.360 nan 0.000 0.452 9 V N 1.231 121.145 119.914 0.000 0.000 2.343 9 V HA -0.241 3.879 4.120 0.000 0.000 0.247 9 V C 2.447 178.538 176.094 -0.005 0.000 1.051 9 V CA 2.186 64.485 62.300 -0.002 0.000 1.036 9 V CB -0.548 31.271 31.823 -0.007 0.000 0.654 9 V HN 0.346 nan 8.190 nan 0.000 0.451 10 E N 0.920 121.115 120.200 -0.008 0.000 2.106 10 E HA -0.172 4.178 4.350 0.000 0.000 0.192 10 E C 2.167 178.765 176.600 -0.003 0.000 0.984 10 E CA 1.899 58.291 56.400 -0.014 0.000 0.806 10 E CB -0.322 29.368 29.700 -0.016 0.000 0.750 10 E HN 0.656 nan 8.360 nan 0.000 0.458 11 E N 0.927 121.133 120.200 0.009 0.000 2.051 11 E HA -0.131 4.219 4.350 0.000 0.000 0.192 11 E C 2.251 178.867 176.600 0.027 0.000 0.991 11 E CA 1.548 57.963 56.400 0.024 0.000 0.799 11 E CB -0.999 28.716 29.700 0.025 0.000 0.748 11 E HN 0.374 nan 8.360 nan 0.000 0.449 12 L N 0.094 121.329 121.223 0.019 0.000 1.994 12 L HA -0.179 4.161 4.340 0.000 0.000 0.208 12 L C 2.897 179.780 176.870 0.021 0.000 1.071 12 L CA 1.962 56.815 54.840 0.022 0.000 0.745 12 L CB -0.426 41.642 42.059 0.016 0.000 0.892 12 L HN 0.407 nan 8.230 nan 0.000 0.431 13 E N -0.657 119.547 120.200 0.007 0.000 2.118 13 E HA -0.244 4.106 4.350 0.000 0.000 0.195 13 E C 2.328 178.930 176.600 0.005 0.000 0.992 13 E CA 1.513 57.914 56.400 0.002 0.000 0.804 13 E CB -0.143 29.540 29.700 -0.028 0.000 0.741 13 E HN 0.332 nan 8.360 nan 0.000 0.458 14 S N 0.582 116.273 115.700 -0.016 0.000 2.355 14 S HA -0.208 4.262 4.470 0.000 0.000 0.222 14 S C 1.995 176.542 174.600 -0.088 0.000 1.031 14 S CA 1.302 59.463 58.200 -0.064 0.000 0.993 14 S CB -0.056 63.131 63.200 -0.022 0.000 0.859 14 S HN 0.253 nan 8.310 nan 0.000 0.453 15 E N 0.033 120.256 120.200 0.039 0.000 2.106 15 E HA -0.082 4.269 4.350 0.000 0.000 0.192 15 E C 1.986 178.637 176.600 0.084 0.000 0.984 15 E CA 1.101 57.566 56.400 0.109 0.000 0.806 15 E CB -0.160 29.598 29.700 0.097 0.000 0.750 15 E HN 0.600 nan 8.360 nan 0.000 0.458 16 I N -0.119 120.491 120.570 0.066 0.000 2.226 16 I HA -0.244 3.926 4.170 0.000 0.000 0.245 16 I C 2.134 178.315 176.117 0.106 0.000 1.100 16 I CA 0.980 62.324 61.300 0.073 0.000 1.374 16 I CB -0.269 37.770 38.000 0.065 0.000 1.057 16 I HN 0.361 nan 8.210 nan 0.000 0.413 17 W N 1.359 122.596 121.300 -0.106 0.000 2.363 17 W HA -0.199 4.461 4.660 -0.000 0.000 0.296 17 W C 2.632 179.117 176.519 -0.057 0.000 1.212 17 W CA 1.554 58.831 57.345 -0.114 0.000 1.260 17 W CB -0.360 28.984 29.460 -0.193 0.000 1.131 17 W HN 0.198 nan 8.180 nan 0.000 0.530 18 H N -0.244 118.812 119.070 -0.022 0.000 2.389 18 H HA -0.071 4.485 4.556 0.000 0.000 0.299 18 H C 2.330 177.547 175.328 -0.186 0.000 1.081 18 H CA 1.916 57.842 56.048 -0.203 0.000 1.345 18 H CB -0.877 28.854 29.762 -0.053 0.000 1.393 18 H HN 0.227 nan 8.280 nan 0.000 0.520 19 L N 0.497 121.738 121.223 0.030 0.000 2.056 19 L HA -0.134 4.206 4.340 0.000 0.000 0.207 19 L C 2.370 179.210 176.870 -0.050 0.000 1.078 19 L CA 1.140 55.976 54.840 -0.006 0.000 0.749 19 L CB -0.293 41.777 42.059 0.018 0.000 0.901 19 L HN 0.243 nan 8.230 nan 0.000 0.433 20 E N 0.028 120.190 120.200 -0.063 0.000 2.153 20 E HA -0.198 4.152 4.350 0.000 0.000 0.194 20 E C 1.803 178.324 176.600 -0.133 0.000 0.988 20 E CA 1.039 57.398 56.400 -0.068 0.000 0.811 20 E CB -0.132 29.554 29.700 -0.023 0.000 0.746 20 E HN 0.478 nan 8.360 nan 0.000 0.466 21 N N 0.856 119.404 118.700 -0.253 0.000 2.270 21 N HA -0.148 4.592 4.740 0.000 0.000 0.181 21 N C 1.751 177.162 175.510 -0.164 0.000 1.016 21 N CA 0.890 53.772 53.050 -0.280 0.000 0.870 21 N CB -0.076 38.120 38.487 -0.485 0.000 0.979 21 N HN 0.176 nan 8.380 nan 0.000 0.431 22 E N 0.950 121.074 120.200 -0.126 0.000 2.072 22 E HA -0.044 4.306 4.350 0.000 0.000 0.191 22 E C 1.836 178.399 176.600 -0.062 0.000 0.985 22 E CA 0.617 56.967 56.400 -0.083 0.000 0.801 22 E CB -0.168 29.497 29.700 -0.059 0.000 0.750 22 E HN -0.036 nan 8.360 nan 0.000 0.452 23 V N 0.937 120.818 119.914 -0.055 0.000 2.287 23 V HA -0.316 3.804 4.120 0.000 0.000 0.248 23 V C 2.374 178.445 176.094 -0.038 0.000 1.053 23 V CA 2.077 64.354 62.300 -0.038 0.000 1.027 23 V CB -0.946 30.860 31.823 -0.028 0.000 0.646 23 V HN 0.499 nan 8.190 nan 0.000 0.447 24 A N -0.665 122.126 122.820 -0.049 0.000 2.015 24 A HA -0.201 4.119 4.320 0.000 0.000 0.219 24 A C 2.404 179.963 177.584 -0.041 0.000 1.163 24 A CA 1.750 53.762 52.037 -0.041 0.000 0.646 24 A CB -0.502 18.470 19.000 -0.046 0.000 0.806 24 A HN 0.495 nan 8.150 nan 0.000 0.448 25 R N -0.401 120.067 120.500 -0.053 0.000 2.062 25 R HA 0.049 4.390 4.340 0.000 0.000 0.226 25 R C 1.856 178.135 176.300 -0.035 0.000 1.125 25 R CA 1.165 57.237 56.100 -0.046 0.000 0.966 25 R CB -0.327 29.939 30.300 -0.058 0.000 0.861 25 R HN 0.496 nan 8.270 nan 0.000 0.433 26 L N 0.840 122.043 121.223 -0.034 0.000 2.141 26 L HA -0.121 4.219 4.340 0.000 0.000 0.209 26 L C 2.955 179.813 176.870 -0.020 0.000 1.094 26 L CA 1.808 56.633 54.840 -0.026 0.000 0.763 26 L CB -0.613 41.432 42.059 -0.025 0.000 0.908 26 L HN 0.435 nan 8.230 nan 0.000 0.437 27 E N 0.816 121.003 120.200 -0.020 0.000 2.152 27 E HA -0.186 4.164 4.350 0.000 0.000 0.192 27 E C 2.361 178.953 176.600 -0.014 0.000 0.983 27 E CA 1.630 58.021 56.400 -0.015 0.000 0.818 27 E CB -0.640 29.051 29.700 -0.014 0.000 0.758 27 E HN 0.576 nan 8.360 nan 0.000 0.467 28 K N 0.065 120.456 120.400 -0.016 0.000 2.044 28 K HA 0.158 4.478 4.320 0.000 0.000 0.204 28 K C 2.514 179.107 176.600 -0.013 0.000 1.049 28 K CA 1.841 58.120 56.287 -0.014 0.000 0.945 28 K CB -1.288 31.202 32.500 -0.016 0.000 0.724 28 K HN 0.689 nan 8.250 nan 0.000 0.440 29 E N 2.207 122.397 120.200 -0.016 0.000 2.033 29 E HA -0.279 4.071 4.350 0.000 0.000 0.199 29 E C 2.026 178.619 176.600 -0.012 0.000 1.011 29 E CA 1.696 58.087 56.400 -0.014 0.000 0.815 29 E CB -1.142 28.548 29.700 -0.017 0.000 0.755 29 E HN 0.797 nan 8.360 nan 0.000 0.451 30 N N 0.271 118.964 118.700 -0.012 0.000 2.137 30 N HA -0.107 4.633 4.740 0.000 0.000 0.190 30 N C 2.238 177.744 175.510 -0.008 0.000 1.017 30 N CA 1.158 54.203 53.050 -0.009 0.000 0.859 30 N CB -0.195 38.286 38.487 -0.009 0.000 1.002 30 N HN 0.506 nan 8.380 nan 0.000 0.428 31 A N 1.494 124.310 122.820 -0.008 0.000 2.019 31 A HA -0.156 4.164 4.320 0.000 0.000 0.219 31 A C 1.987 179.567 177.584 -0.006 0.000 1.164 31 A CA 1.214 53.247 52.037 -0.006 0.000 0.644 31 A CB -0.229 18.768 19.000 -0.006 0.000 0.805 31 A HN 0.343 nan 8.150 nan 0.000 0.449 32 E N -0.880 119.316 120.200 -0.007 0.000 2.033 32 E HA -0.124 4.226 4.350 0.000 0.000 0.189 32 E C 2.010 178.607 176.600 -0.006 0.000 0.979 32 E CA 0.894 57.291 56.400 -0.006 0.000 0.802 32 E CB -0.439 29.256 29.700 -0.007 0.000 0.763 32 E HN 0.725 nan 8.360 nan 0.000 0.449 33 C N 2.166 121.462 119.300 -0.007 0.000 2.493 33 C HA 0.272 4.732 4.460 0.000 0.000 0.318 33 C C 1.098 176.085 174.990 -0.005 0.000 1.411 33 C CA 0.846 59.860 59.018 -0.006 0.000 1.589 33 C CB -2.042 25.694 27.740 -0.007 0.000 1.595 33 C HN 0.388 nan 8.230 nan 0.000 0.600 34 E N 0.000 120.197 120.200 -0.005 0.000 2.725 34 E HA 0.000 4.350 4.350 0.000 0.000 0.291 34 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 34 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 34 E HN 0.000 nan 8.360 nan 0.000 0.440