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 1jjo_1_A DATA FIRST_RESID 29 DATA SEQUENCE TITEWSVNMY NHLRGTGEDE NILFSPLSIA LAMGMMELGA 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.791 174.700 0.152 0.000 1.109 29 T CA 0.000 62.153 62.100 0.087 0.000 1.349 29 T CB 0.000 68.931 68.868 0.106 0.000 0.612 30 I N 2.332 122.959 120.570 0.096 0.000 3.456 30 I HA -0.399 3.791 4.170 0.034 0.000 0.172 30 I C 2.064 178.328 176.117 0.246 0.000 0.811 30 I CA 2.761 64.141 61.300 0.135 0.000 1.079 30 I CB -0.481 37.564 38.000 0.074 0.000 0.826 30 I HN 0.353 nan 8.210 nan 0.000 0.317 31 T N -0.245 114.407 114.554 0.162 0.000 2.942 31 T HA -0.138 4.232 4.350 0.034 0.000 0.265 31 T C 1.616 176.401 174.700 0.141 0.000 1.062 31 T CA 1.315 63.499 62.100 0.139 0.000 1.139 31 T CB -0.207 68.702 68.868 0.068 0.000 0.883 31 T HN 0.447 nan 8.240 nan 0.000 0.468 32 E N 0.357 120.644 120.200 0.144 0.000 2.204 32 E HA -0.097 4.273 4.350 0.034 0.000 0.194 32 E C 1.654 178.354 176.600 0.166 0.000 0.989 32 E CA 0.877 57.350 56.400 0.122 0.000 0.824 32 E CB -0.342 29.422 29.700 0.106 0.000 0.756 32 E HN 0.676 nan 8.360 nan 0.000 0.477 33 W N 1.093 122.428 121.300 0.058 0.000 2.380 33 W HA -0.141 4.538 4.660 0.032 0.000 0.317 33 W C 2.405 178.996 176.519 0.120 0.000 1.196 33 W CA 2.786 60.173 57.345 0.071 0.000 1.307 33 W CB -0.891 28.605 29.460 0.060 0.000 1.157 33 W HN 0.131 nan 8.180 nan 0.000 0.483 34 S N -0.250 115.495 115.700 0.075 0.000 2.469 34 S HA -0.177 4.313 4.470 0.034 0.000 0.238 34 S C 1.661 176.302 174.600 0.069 0.000 0.998 34 S CA 1.056 59.211 58.200 -0.074 0.000 0.957 34 S CB -0.684 62.625 63.200 0.182 0.000 0.764 34 S HN 0.187 nan 8.310 nan 0.000 0.514 35 V N 1.446 121.388 119.914 0.047 0.000 3.646 35 V HA 0.220 4.360 4.120 0.034 0.000 0.277 35 V C 0.971 177.100 176.094 0.058 0.000 1.274 35 V CA 0.694 63.036 62.300 0.069 0.000 1.164 35 V CB -0.997 30.839 31.823 0.021 0.000 0.926 35 V HN 0.429 nan 8.190 nan 0.000 0.442 36 N N -0.851 117.819 118.700 -0.049 0.000 2.482 36 N HA 0.180 4.940 4.740 0.034 0.000 0.179 36 N C 1.695 177.128 175.510 -0.128 0.000 1.039 36 N CA 0.806 53.809 53.050 -0.078 0.000 0.884 36 N CB -0.068 38.343 38.487 -0.127 0.000 1.113 36 N HN 0.306 nan 8.380 nan 0.000 0.440 37 M N -0.433 118.985 119.600 -0.303 0.000 2.086 37 M HA -0.158 4.342 4.480 0.034 0.000 0.261 37 M C 1.738 177.848 176.300 -0.318 0.000 1.067 37 M CA 1.481 56.526 55.300 -0.425 0.000 1.116 37 M CB -0.516 31.599 32.600 -0.808 0.000 1.348 37 M HN 0.212 nan 8.290 nan 0.000 0.407 38 Y N 1.544 121.713 120.300 -0.218 0.000 2.193 38 Y HA -0.274 4.294 4.550 0.029 0.000 0.285 38 Y C 1.832 177.705 175.900 -0.044 0.000 1.166 38 Y CA 1.879 59.978 58.100 -0.002 0.000 1.181 38 Y CB -0.460 38.146 38.460 0.244 0.000 0.976 38 Y HN 0.243 nan 8.280 nan 0.000 0.520 39 N N -1.393 117.411 118.700 0.175 0.000 2.521 39 N HA -0.073 4.687 4.740 0.034 0.000 0.188 39 N C 1.245 176.752 175.510 -0.006 0.000 1.146 39 N CA 0.917 54.031 53.050 0.106 0.000 0.893 39 N CB -0.202 38.349 38.487 0.107 0.000 0.975 39 N HN 0.600 nan 8.380 nan 0.000 0.451 40 H N -0.788 118.186 119.070 -0.160 0.000 2.393 40 H HA 0.237 4.811 4.556 0.030 0.000 0.307 40 H C 1.276 176.480 175.328 -0.207 0.000 1.038 40 H CA 0.678 56.623 56.048 -0.171 0.000 1.351 40 H CB -0.204 29.441 29.762 -0.195 0.000 1.464 40 H HN -0.048 nan 8.280 nan 0.000 0.575 41 L N 1.351 122.349 121.223 -0.376 0.000 2.651 41 L HA -0.085 4.275 4.340 0.034 0.000 0.236 41 L C 1.684 178.323 176.870 -0.384 0.000 1.173 41 L CA 1.549 56.146 54.840 -0.405 0.000 0.843 41 L CB -0.352 41.486 42.059 -0.369 0.000 0.964 41 L HN 0.471 nan 8.230 nan 0.000 0.454 42 R N -2.423 117.854 120.500 -0.372 0.000 2.476 42 R HA 0.295 4.655 4.340 0.034 0.000 0.276 42 R C 1.622 177.799 176.300 -0.205 0.000 0.941 42 R CA 0.650 56.583 56.100 -0.278 0.000 1.088 42 R CB -0.723 29.406 30.300 -0.286 0.000 1.216 42 R HN -0.043 nan 8.270 nan 0.000 0.533 43 G N 0.464 109.114 108.800 -0.249 0.000 2.880 43 G HA2 -0.137 3.843 3.960 0.034 0.000 0.209 43 G HA3 -0.137 3.843 3.960 0.034 0.000 0.209 43 G C 1.267 176.060 174.900 -0.178 0.000 1.157 43 G CA 0.641 45.631 45.100 -0.182 0.000 0.779 43 G HN 0.438 nan 8.290 nan 0.000 0.539 44 T N -2.558 111.862 114.554 -0.223 0.000 2.788 44 T HA 0.251 4.621 4.350 0.034 0.000 0.268 44 T C 2.082 176.717 174.700 -0.108 0.000 1.044 44 T CA 1.610 63.609 62.100 -0.168 0.000 1.139 44 T CB -0.133 68.631 68.868 -0.173 0.000 0.867 44 T HN 1.194 nan 8.240 nan 0.000 0.454 45 G N 1.616 110.355 108.800 -0.102 0.000 2.561 45 G HA2 -0.191 3.789 3.960 0.034 0.000 0.203 45 G HA3 -0.191 3.789 3.960 0.034 0.000 0.203 45 G C -0.084 174.778 174.900 -0.064 0.000 1.101 45 G CA -0.151 44.906 45.100 -0.071 0.000 0.711 45 G HN 0.717 nan 8.290 nan 0.000 0.511 46 E N 2.843 123.002 120.200 -0.068 0.000 2.463 46 E HA 0.151 4.521 4.350 0.034 0.000 0.248 46 E C -0.872 175.693 176.600 -0.060 0.000 1.106 46 E CA 0.180 56.545 56.400 -0.057 0.000 0.946 46 E CB 0.266 29.932 29.700 -0.057 0.000 0.971 46 E HN 0.448 nan 8.360 nan 0.000 0.478 47 D N 3.593 123.966 120.400 -0.045 0.000 2.736 47 D HA 0.031 4.691 4.640 0.034 0.000 0.228 47 D C -0.027 176.253 176.300 -0.033 0.000 1.077 47 D CA 0.638 54.615 54.000 -0.038 0.000 1.096 47 D CB 0.174 40.960 40.800 -0.024 0.000 1.138 47 D HN 0.316 nan 8.370 nan 0.000 0.461 48 E N 0.637 120.810 120.200 -0.045 0.000 2.235 48 E HA 0.228 4.598 4.350 0.034 0.000 0.265 48 E C 0.436 177.014 176.600 -0.037 0.000 0.940 48 E CA -0.730 55.649 56.400 -0.035 0.000 0.819 48 E CB 1.482 31.160 29.700 -0.037 0.000 1.206 48 E HN 0.183 nan 8.360 nan 0.000 0.409 49 N N 1.869 120.559 118.700 -0.017 0.000 2.345 49 N HA 0.042 4.802 4.740 0.034 0.000 0.243 49 N C 0.176 175.676 175.510 -0.015 0.000 1.246 49 N CA 0.768 53.816 53.050 -0.003 0.000 0.863 49 N CB 0.464 38.958 38.487 0.011 0.000 1.096 49 N HN 0.338 nan 8.380 nan 0.000 0.446 50 I N -1.820 118.751 120.570 0.002 0.000 2.607 50 I HA 0.508 4.698 4.170 0.034 0.000 0.290 50 I C -1.396 174.791 176.117 0.116 0.000 1.129 50 I CA -1.167 60.138 61.300 0.007 0.000 1.042 50 I CB 1.983 39.916 38.000 -0.111 0.000 1.242 50 I HN 0.225 nan 8.210 nan 0.000 0.421 51 L N 7.372 128.692 121.223 0.162 0.000 2.476 51 L HA 0.737 5.098 4.340 0.034 0.000 0.269 51 L C -1.469 175.585 176.870 0.307 0.000 0.965 51 L CA -0.183 54.782 54.840 0.207 0.000 0.845 51 L CB 1.805 43.926 42.059 0.102 0.000 1.259 51 L HN 0.720 nan 8.230 nan 0.000 0.403 52 F N 1.384 121.355 119.950 0.035 0.000 2.706 52 F HA 0.852 5.385 4.527 0.010 0.000 0.328 52 F C -0.505 175.326 175.800 0.053 0.000 1.123 52 F CA -1.074 56.947 58.000 0.036 0.000 0.978 52 F CB 1.843 40.856 39.000 0.022 0.000 1.404 52 F HN 0.369 nan 8.300 nan 0.000 0.497 53 S N 1.235 117.023 115.700 0.147 0.000 2.653 53 S HA 0.437 4.927 4.470 0.034 0.000 0.272 53 S C -2.186 172.505 174.600 0.152 0.000 1.221 53 S CA -1.448 56.773 58.200 0.035 0.000 1.149 53 S CB 0.913 64.155 63.200 0.071 0.000 1.029 53 S HN 0.486 nan 8.310 nan 0.000 0.481 54 P HA -0.102 nan 4.420 nan 0.000 0.215 54 P C 1.623 179.104 177.300 0.301 0.000 1.153 54 P CA 0.427 63.749 63.100 0.369 0.000 0.853 54 P CB 0.123 31.991 31.700 0.280 0.000 0.788 55 L N -0.476 120.835 121.223 0.146 0.000 2.043 55 L HA -0.180 4.180 4.340 0.034 0.000 0.212 55 L C 2.407 179.329 176.870 0.085 0.000 1.075 55 L CA 2.202 57.096 54.840 0.089 0.000 0.752 55 L CB -1.601 40.487 42.059 0.047 0.000 0.891 55 L HN -0.071 nan 8.230 nan 0.000 0.432 56 S N -0.999 114.762 115.700 0.103 0.000 2.371 56 S HA -0.087 4.403 4.470 0.034 0.000 0.224 56 S C 2.019 176.687 174.600 0.112 0.000 1.029 56 S CA 1.352 59.607 58.200 0.092 0.000 0.978 56 S CB -0.373 62.881 63.200 0.090 0.000 0.833 56 S HN 0.497 nan 8.310 nan 0.000 0.466 57 I N 1.625 122.309 120.570 0.191 0.000 2.252 57 I HA -0.085 4.105 4.170 0.034 0.000 0.245 57 I C 2.806 178.993 176.117 0.117 0.000 1.102 57 I CA 1.025 62.456 61.300 0.219 0.000 1.385 57 I CB -0.528 37.723 38.000 0.419 0.000 1.064 57 I HN 0.365 nan 8.210 nan 0.000 0.414 58 A N 0.685 123.543 122.820 0.064 0.000 2.024 58 A HA -0.153 4.187 4.320 0.034 0.000 0.220 58 A C 2.290 179.818 177.584 -0.094 0.000 1.164 58 A CA 1.426 53.365 52.037 -0.164 0.000 0.643 58 A CB -0.682 18.215 19.000 -0.172 0.000 0.806 58 A HN 0.409 nan 8.150 nan 0.000 0.451 59 L N -1.410 119.801 121.223 -0.020 0.000 2.179 59 L HA -0.043 4.317 4.340 0.034 0.000 0.208 59 L C 2.948 179.812 176.870 -0.010 0.000 1.096 59 L CA 0.745 55.576 54.840 -0.016 0.000 0.779 59 L CB -0.258 41.804 42.059 0.006 0.000 0.922 59 L HN 0.428 nan 8.230 nan 0.000 0.443 60 A N -0.345 122.480 122.820 0.008 0.000 1.897 60 A HA -0.160 4.180 4.320 0.034 0.000 0.215 60 A C 2.174 179.755 177.584 -0.004 0.000 1.181 60 A CA 1.220 53.265 52.037 0.013 0.000 0.620 60 A CB -0.339 18.683 19.000 0.037 0.000 0.821 60 A HN 0.310 nan 8.150 nan 0.000 0.443 61 M N -0.120 119.468 119.600 -0.021 0.000 2.296 61 M HA -0.014 4.487 4.480 0.034 0.000 0.265 61 M C 2.153 178.419 176.300 -0.057 0.000 1.064 61 M CA 1.147 56.422 55.300 -0.042 0.000 1.109 61 M CB -0.365 32.186 32.600 -0.082 0.000 1.396 61 M HN 0.475 nan 8.290 nan 0.000 0.430 62 G N 0.560 109.321 108.800 -0.064 0.000 2.433 62 G HA2 -0.194 3.786 3.960 0.034 0.000 0.216 62 G HA3 -0.194 3.786 3.960 0.034 0.000 0.216 62 G C 1.524 176.402 174.900 -0.038 0.000 1.186 62 G CA 0.766 45.831 45.100 -0.060 0.000 0.779 62 G HN 0.349 nan 8.290 nan 0.000 0.543 63 M N -0.273 119.312 119.600 -0.026 0.000 2.065 63 M HA -0.019 4.481 4.480 0.034 0.000 0.259 63 M C 2.687 178.978 176.300 -0.016 0.000 1.069 63 M CA 1.299 56.589 55.300 -0.017 0.000 1.110 63 M CB -0.452 32.143 32.600 -0.009 0.000 1.328 63 M HN 0.119 nan 8.290 nan 0.000 0.405 64 M N 0.339 119.930 119.600 -0.014 0.000 2.143 64 M HA -0.196 4.304 4.480 0.034 0.000 0.258 64 M C 1.275 177.566 176.300 -0.016 0.000 1.071 64 M CA 1.682 56.975 55.300 -0.011 0.000 1.088 64 M CB -0.675 31.920 32.600 -0.008 0.000 1.360 64 M HN 0.176 nan 8.290 nan 0.000 0.404 65 E N 0.054 120.239 120.200 -0.025 0.000 2.368 65 E HA 0.097 4.467 4.350 0.034 0.000 0.188 65 E C 1.404 177.990 176.600 -0.024 0.000 1.061 65 E CA -0.024 56.360 56.400 -0.027 0.000 0.933 65 E CB -0.135 29.542 29.700 -0.039 0.000 1.091 65 E HN 0.524 nan 8.360 nan 0.000 0.458 66 L N -0.918 120.294 121.223 -0.019 0.000 2.529 66 L HA 0.181 4.542 4.340 0.034 0.000 0.223 66 L C 0.743 177.605 176.870 -0.012 0.000 1.113 66 L CA 0.547 55.377 54.840 -0.016 0.000 0.861 66 L CB 0.559 42.609 42.059 -0.014 0.000 1.012 66 L HN 0.138 nan 8.230 nan 0.000 0.461 67 G N 0.058 108.852 108.800 -0.011 0.000 3.250 67 G HA2 0.425 4.405 3.960 0.034 0.000 0.235 67 G HA3 0.425 4.405 3.960 0.034 0.000 0.235 67 G C -0.749 174.147 174.900 -0.007 0.000 3.899 67 G CA 0.043 45.138 45.100 -0.008 0.000 0.435 67 G HN 0.269 nan 8.290 nan 0.000 0.310 68 A N 0.000 122.816 122.820 -0.007 0.000 2.254 68 A HA 0.000 4.340 4.320 0.034 0.000 0.244 68 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 68 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 68 A HN 0.000 nan 8.150 nan 0.000 0.486