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 1bwx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVSEIQLMHN LGKHLNSMER VEWLRKKLQD VHNFVALGA 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 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 V N 3.737 123.643 119.914 -0.013 0.000 2.444 2 V HA 0.285 4.392 4.120 -0.023 0.000 0.294 2 V C -0.495 175.579 176.094 -0.032 0.000 1.022 2 V CA -0.248 62.038 62.300 -0.024 0.000 0.850 2 V CB 1.578 33.385 31.823 -0.028 0.000 0.992 2 V HN 0.146 8.329 8.190 -0.011 0.000 0.426 3 S N 5.673 121.353 115.700 -0.033 0.000 2.525 3 S HA 0.175 4.627 4.470 -0.030 0.000 0.290 3 S C 0.048 174.617 174.600 -0.051 0.000 1.152 3 S CA -0.242 57.938 58.200 -0.033 0.000 1.072 3 S CB 1.645 64.834 63.200 -0.019 0.000 1.027 3 S HN 0.157 8.449 8.310 -0.030 0.000 0.500 4 E N -0.959 119.209 120.200 -0.052 0.000 2.476 4 E HA -0.414 3.902 4.350 -0.057 0.000 0.251 4 E C -0.291 176.215 176.600 -0.156 0.000 1.130 4 E CA 0.840 57.197 56.400 -0.072 0.000 0.736 4 E CB -1.311 28.366 29.700 -0.039 0.000 1.298 4 E HN 0.492 8.830 8.360 -0.038 0.000 0.400 5 I N -0.641 119.815 120.570 -0.191 0.000 2.226 5 I HA -0.478 3.464 4.170 -0.379 0.000 0.245 5 I C 0.970 176.703 176.117 -0.640 0.000 1.100 5 I CA 3.505 64.581 61.300 -0.373 0.000 1.374 5 I CB 0.430 38.284 38.000 -0.244 0.000 1.057 5 I HN 0.246 8.364 8.210 -0.132 0.014 0.413 6 Q N -0.930 118.660 119.800 -0.350 0.000 2.172 6 Q HA -0.200 4.049 4.340 -0.151 0.000 0.200 6 Q C 3.129 178.916 176.000 -0.355 0.000 0.964 6 Q CA 2.761 58.405 55.803 -0.265 0.000 0.855 6 Q CB -0.726 27.912 28.738 -0.168 0.000 0.918 6 Q HN 0.348 8.483 8.270 -0.225 0.000 0.444 7 L N -0.680 120.335 121.223 -0.347 0.000 2.013 7 L HA -0.373 3.659 4.340 -0.513 0.000 0.212 7 L C 1.751 178.533 176.870 -0.145 0.000 1.073 7 L CA 3.549 58.230 54.840 -0.265 0.000 0.753 7 L CB -0.357 41.674 42.059 -0.047 0.000 0.890 7 L HN -0.085 7.907 8.230 -0.265 0.079 0.432 8 M N -3.976 115.531 119.600 -0.156 0.000 2.175 8 M HA -0.344 4.119 4.480 -0.028 0.000 0.264 8 M C 1.932 178.230 176.300 -0.004 0.000 1.063 8 M CA 2.841 58.092 55.300 -0.081 0.000 1.119 8 M CB -0.081 32.454 32.600 -0.108 0.000 1.377 8 M HN -0.520 7.641 8.290 -0.215 0.000 0.415 9 H N -2.245 116.784 119.070 -0.068 0.000 2.456 9 H HA -0.261 4.272 4.556 -0.039 0.000 0.296 9 H C 2.456 177.748 175.328 -0.059 0.000 1.079 9 H CA 2.196 58.209 56.048 -0.060 0.000 1.322 9 H CB -0.077 29.642 29.762 -0.071 0.000 1.388 9 H HN -0.541 7.491 8.280 -0.282 0.079 0.538 10 N N -1.167 117.551 118.700 0.029 0.000 2.216 10 N HA -0.133 4.623 4.740 0.026 0.000 0.183 10 N C 0.515 176.053 175.510 0.046 0.000 1.017 10 N CA 2.182 55.242 53.050 0.017 0.000 0.861 10 N CB 0.566 39.042 38.487 -0.018 0.000 0.986 10 N HN -0.319 7.904 8.380 -0.045 0.130 0.428 11 L N -6.416 114.836 121.223 0.049 0.000 4.054 11 L HA -0.393 3.981 4.340 0.056 0.000 0.475 11 L C -0.438 176.468 176.870 0.060 0.000 1.166 11 L CA 1.224 56.097 54.840 0.055 0.000 0.688 11 L CB -2.603 39.486 42.059 0.050 0.000 1.512 11 L HN -0.549 7.690 8.230 0.035 0.012 0.799 12 G N -2.615 106.227 108.800 0.071 0.000 2.617 12 G HA2 -0.245 3.760 3.960 0.075 0.000 0.197 12 G HA3 -0.245 3.750 3.960 0.058 0.000 0.197 12 G C -0.272 174.658 174.900 0.050 0.000 1.017 12 G CA -0.154 44.985 45.100 0.064 0.000 0.713 12 G HN 0.101 8.765 8.290 0.082 -0.326 0.481 13 K N -0.048 120.392 120.400 0.066 0.000 2.228 13 K HA -0.112 4.229 4.320 0.035 0.000 0.202 13 K C 0.555 177.232 176.600 0.128 0.000 1.051 13 K CA 1.429 57.760 56.287 0.073 0.000 0.960 13 K CB 0.100 32.648 32.500 0.081 0.000 0.743 13 K HN -0.390 7.784 8.250 0.068 0.116 0.458 14 H N -2.825 116.237 119.070 -0.014 0.000 2.388 14 H HA 0.058 4.597 4.556 -0.028 0.000 0.304 14 H C -1.056 174.252 175.328 -0.033 0.000 1.049 14 H CA 0.642 56.677 56.048 -0.021 0.000 1.371 14 H CB 2.009 31.767 29.762 -0.007 0.000 1.436 14 H HN -0.747 7.863 8.280 0.197 -0.212 0.544 15 L N -1.898 119.378 121.223 0.088 0.000 3.291 15 L HA -0.378 3.980 4.340 0.085 0.033 0.659 15 L C -0.971 175.920 176.870 0.035 0.000 1.042 15 L CA 0.230 55.093 54.840 0.038 0.000 1.256 15 L CB -1.907 40.106 42.059 -0.076 0.000 1.596 15 L HN -0.622 7.952 8.230 0.133 -0.265 0.819 16 N N 1.066 119.812 118.700 0.078 0.000 2.919 16 N HA 0.099 4.867 4.740 0.046 0.000 0.263 16 N C -0.248 175.306 175.510 0.074 0.000 0.913 16 N CA 0.857 53.945 53.050 0.064 0.000 1.085 16 N CB 2.447 40.975 38.487 0.068 0.000 1.553 16 N HN 0.082 8.550 8.380 0.097 -0.030 0.932 17 S N 0.743 116.485 115.700 0.070 0.000 2.885 17 S HA 0.070 4.573 4.470 0.055 0.000 0.172 17 S C 0.664 175.301 174.600 0.062 0.000 0.703 17 S CA 1.085 59.320 58.200 0.057 0.000 0.820 17 S CB 0.325 63.549 63.200 0.040 0.000 0.766 17 S HN -0.090 8.265 8.310 0.074 0.000 0.605 18 M N 3.373 123.005 119.600 0.053 0.000 2.319 18 M HA -0.119 4.389 4.480 0.048 0.000 0.265 18 M C 1.703 178.047 176.300 0.074 0.000 1.068 18 M CA 2.643 57.974 55.300 0.053 0.000 1.118 18 M CB 0.123 32.746 32.600 0.039 0.000 1.395 18 M HN 0.188 8.506 8.290 0.046 0.000 0.435 19 E N -0.328 119.923 120.200 0.086 0.000 2.046 19 E HA -0.339 4.071 4.350 0.099 0.000 0.190 19 E C 2.009 178.704 176.600 0.157 0.000 0.982 19 E CA 3.365 59.829 56.400 0.107 0.000 0.800 19 E CB -0.574 29.187 29.700 0.102 0.000 0.756 19 E HN 0.300 8.683 8.360 0.079 0.024 0.449 20 R N -0.844 119.757 120.500 0.168 0.000 2.070 20 R HA -0.347 4.225 4.340 0.386 0.000 0.232 20 R C 2.109 178.572 176.300 0.271 0.000 1.138 20 R CA 3.557 59.828 56.100 0.286 0.000 0.936 20 R CB -0.352 30.090 30.300 0.237 0.000 0.839 20 R HN -0.143 8.256 8.270 0.130 -0.051 0.429 21 V N -0.790 119.209 119.914 0.141 0.000 2.370 21 V HA -0.448 3.686 4.120 0.023 0.000 0.252 21 V C 1.536 177.660 176.094 0.050 0.000 1.068 21 V CA 3.974 66.310 62.300 0.060 0.000 1.061 21 V CB -0.374 31.472 31.823 0.038 0.000 0.656 21 V HN -0.492 7.771 8.190 0.121 0.000 0.455 22 E N -0.382 119.875 120.200 0.094 0.000 2.077 22 E HA -0.305 4.074 4.350 0.049 0.000 0.193 22 E C 1.859 178.532 176.600 0.122 0.000 0.989 22 E CA 3.727 60.180 56.400 0.088 0.000 0.800 22 E CB -0.613 29.147 29.700 0.100 0.000 0.746 22 E HN -0.540 7.873 8.360 0.113 0.014 0.452 23 W N 0.174 121.485 121.300 0.018 0.000 2.358 23 W HA -0.252 4.422 4.660 0.023 0.000 0.303 23 W C 1.615 178.144 176.519 0.017 0.000 1.208 23 W CA 3.112 60.469 57.345 0.019 0.000 1.274 23 W CB -0.135 29.336 29.460 0.018 0.000 1.138 23 W HN -0.532 7.766 8.180 0.337 0.084 0.515 24 L N -1.406 119.539 121.223 -0.464 0.000 2.093 24 L HA -0.409 3.252 4.340 -1.132 0.000 0.208 24 L C 2.720 179.385 176.870 -0.341 0.000 1.085 24 L CA 2.320 56.761 54.840 -0.666 0.000 0.755 24 L CB -1.543 40.258 42.059 -0.431 0.000 0.904 24 L HN 0.064 8.230 8.230 -0.107 0.000 0.435 25 R N -1.167 119.229 120.500 -0.174 0.000 2.091 25 R HA -0.443 3.834 4.340 -0.105 0.000 0.238 25 R C 2.353 178.602 176.300 -0.086 0.000 1.136 25 R CA 3.932 59.972 56.100 -0.100 0.000 0.959 25 R CB -0.369 29.904 30.300 -0.044 0.000 0.856 25 R HN 0.220 8.416 8.270 -0.124 0.000 0.437 26 K N -0.845 119.514 120.400 -0.067 0.000 2.057 26 K HA -0.211 4.266 4.320 0.002 -0.156 0.206 26 K C 2.270 178.844 176.600 -0.044 0.000 1.050 26 K CA 2.333 58.609 56.287 -0.018 0.000 0.935 26 K CB -0.405 32.123 32.500 0.046 0.000 0.715 26 K HN -0.490 7.721 8.250 -0.064 0.000 0.439 27 K N -0.003 120.301 120.400 -0.160 0.000 2.103 27 K HA -0.225 4.257 4.320 -0.054 -0.195 0.207 27 K C 2.342 178.888 176.600 -0.091 0.000 1.048 27 K CA 2.413 58.601 56.287 -0.164 0.000 0.930 27 K CB -0.880 31.370 32.500 -0.417 0.000 0.716 27 K HN -0.504 7.506 8.250 -0.271 0.077 0.444 28 L N -2.768 118.390 121.223 -0.108 0.000 2.046 28 L HA -0.416 3.885 4.340 -0.065 0.000 0.208 28 L C 2.375 179.252 176.870 0.012 0.000 1.077 28 L CA 3.393 58.195 54.840 -0.064 0.000 0.747 28 L CB -0.359 41.647 42.059 -0.089 0.000 0.896 28 L HN -0.220 7.815 8.230 -0.147 0.108 0.432 29 Q N -1.416 118.399 119.800 0.026 0.000 2.119 29 Q HA -0.315 4.103 4.340 0.131 0.000 0.201 29 Q C 2.447 178.537 176.000 0.150 0.000 0.972 29 Q CA 3.532 59.393 55.803 0.097 0.000 0.847 29 Q CB -0.627 28.150 28.738 0.065 0.000 0.903 29 Q HN -0.400 7.777 8.270 -0.006 0.089 0.433 30 D N 0.272 120.753 120.400 0.135 0.000 2.097 30 D HA -0.231 4.518 4.640 0.182 0.000 0.195 30 D C 1.999 178.518 176.300 0.365 0.000 0.989 30 D CA 3.214 57.351 54.000 0.229 0.000 0.827 30 D CB -0.057 40.894 40.800 0.252 0.000 0.966 30 D HN -0.470 7.871 8.370 0.088 0.082 0.456 31 V N -0.832 119.222 119.914 0.233 0.000 2.343 31 V HA -0.352 3.873 4.120 0.174 0.000 0.247 31 V C 2.107 178.339 176.094 0.229 0.000 1.051 31 V CA 3.420 65.823 62.300 0.172 0.000 1.036 31 V CB -0.071 31.762 31.823 0.015 0.000 0.654 31 V HN 0.070 8.339 8.190 0.131 0.000 0.451 32 H N 1.008 120.126 119.070 0.081 0.000 2.319 32 H HA -0.269 4.313 4.556 0.042 0.000 0.299 32 H C 1.138 176.510 175.328 0.072 0.000 1.092 32 H CA 2.995 59.077 56.048 0.056 0.000 1.302 32 H CB 0.220 30.000 29.762 0.030 0.000 1.373 32 H HN -0.138 8.220 8.280 0.249 0.071 0.497 33 N N -2.384 116.358 118.700 0.069 0.000 2.558 33 N HA -0.018 4.646 4.740 -0.127 0.000 0.281 33 N C -0.578 174.933 175.510 0.000 0.000 1.219 33 N CA 0.031 53.058 53.050 -0.038 0.000 0.942 33 N CB 0.080 38.543 38.487 -0.039 0.000 1.241 33 N HN -0.448 8.036 8.380 0.174 0.000 0.511 34 F N 0.325 120.260 119.950 -0.026 0.000 2.536 34 F HA 0.143 4.666 4.527 -0.006 0.000 0.278 34 F C 0.098 175.888 175.800 -0.017 0.000 0.945 34 F CA 2.345 60.339 58.000 -0.010 0.000 1.244 34 F CB 2.224 41.227 39.000 0.004 0.000 1.118 34 F HN -0.431 7.913 8.300 0.201 0.077 0.725 35 V N -5.228 114.830 119.914 0.239 0.000 3.159 35 V HA 0.343 4.523 4.120 0.101 0.000 0.234 35 V C -0.318 175.807 176.094 0.053 0.000 1.313 35 V CA 0.328 62.705 62.300 0.128 0.000 1.271 35 V CB 1.939 33.842 31.823 0.133 0.000 1.053 35 V HN -0.284 8.053 8.190 0.246 0.000 0.476 36 A N 1.163 124.010 122.820 0.046 0.000 2.455 36 A HA 0.345 4.657 4.320 -0.013 0.000 0.300 36 A C -1.538 176.031 177.584 -0.024 0.000 1.040 36 A CA -0.279 51.762 52.037 0.007 0.000 0.697 36 A CB 2.028 21.042 19.000 0.023 0.000 1.265 36 A HN -0.106 8.090 8.150 0.077 0.000 0.407 37 L N 3.307 124.468 121.223 -0.105 0.000 2.395 37 L HA 0.179 4.397 4.340 -0.561 -0.214 0.268 37 L C 0.438 177.351 176.870 0.071 0.000 1.223 37 L CA 0.018 54.680 54.840 -0.297 0.000 1.093 37 L CB -1.435 40.377 42.059 -0.412 0.000 1.349 37 L HN 0.497 8.675 8.230 -0.086 0.000 0.427 38 G N 1.758 110.707 108.800 0.249 0.000 2.789 38 G HA2 0.198 4.252 3.960 0.157 0.000 0.207 38 G HA3 0.198 4.235 3.960 0.128 0.000 0.207 38 G C -1.438 173.582 174.900 0.201 0.000 1.153 38 G CA 0.334 45.557 45.100 0.204 0.000 0.847 38 G HN -0.019 8.406 8.290 0.273 0.029 0.615 39 A N 0.000 122.924 122.820 0.174 0.000 2.254 39 A HA 0.000 4.143 4.320 -0.295 0.000 0.244 39 A CA 0.000 51.961 52.037 -0.126 0.000 0.836 39 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 39 A HN 0.000 8.308 8.150 0.264 0.000 0.486