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 3cxc_1_1 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR HWRRNDTDE 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 K N 1.271 121.668 120.400 -0.005 0.000 2.339 2 K HA 0.329 4.649 4.320 -0.000 0.000 0.264 2 K C 0.125 176.723 176.600 -0.004 0.000 0.986 2 K CA -0.639 55.644 56.287 -0.005 0.000 0.866 2 K CB 2.039 34.537 32.500 -0.004 0.000 1.103 2 K HN 0.810 nan 8.250 nan 0.000 0.441 3 K N -0.025 120.372 120.400 -0.006 0.000 2.087 3 K HA 0.412 4.732 4.320 -0.000 0.000 0.255 3 K C 0.069 176.667 176.600 -0.004 0.000 0.988 3 K CA -0.580 55.705 56.287 -0.004 0.000 0.915 3 K CB 1.154 33.650 32.500 -0.006 0.000 1.043 3 K HN 0.479 nan 8.250 nan 0.000 0.457 4 S N 0.336 116.035 115.700 -0.002 0.000 2.687 4 S HA 0.151 4.621 4.470 -0.000 0.000 0.283 4 S C 0.955 175.554 174.600 -0.002 0.000 1.170 4 S CA -0.820 57.380 58.200 -0.002 0.000 1.008 4 S CB 1.755 64.954 63.200 -0.001 0.000 1.026 4 S HN 0.861 nan 8.310 nan 0.000 0.541 5 K N 0.700 121.099 120.400 -0.001 0.000 2.089 5 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 5 K C 2.128 178.728 176.600 -0.000 0.000 1.048 5 K CA 1.707 57.993 56.287 -0.001 0.000 0.926 5 K CB -0.878 31.622 32.500 -0.001 0.000 0.714 5 K HN 0.783 nan 8.250 nan 0.000 0.448 6 A N 0.209 123.030 122.820 0.001 0.000 1.898 6 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 6 A C 2.194 179.779 177.584 0.002 0.000 1.181 6 A CA 2.089 54.127 52.037 0.002 0.000 0.620 6 A CB -0.938 18.063 19.000 0.002 0.000 0.819 6 A HN 0.420 nan 8.150 nan 0.000 0.442 7 T N -0.391 114.164 114.554 0.001 0.000 2.720 7 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 7 T C 1.981 176.681 174.700 0.001 0.000 1.037 7 T CA 1.821 63.922 62.100 0.002 0.000 1.144 7 T CB -0.180 68.688 68.868 0.001 0.000 0.864 7 T HN 0.609 nan 8.240 nan 0.000 0.444 8 K N 0.953 121.353 120.400 -0.001 0.000 2.057 8 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 8 K C 2.200 178.799 176.600 -0.000 0.000 1.049 8 K CA 1.259 57.545 56.287 -0.002 0.000 0.931 8 K CB 0.010 32.507 32.500 -0.004 0.000 0.714 8 K HN 0.220 nan 8.250 nan 0.000 0.440 9 K N 0.037 120.438 120.400 0.001 0.000 2.097 9 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 9 K C 2.263 178.866 176.600 0.005 0.000 1.049 9 K CA 1.359 57.648 56.287 0.003 0.000 0.933 9 K CB -0.039 32.463 32.500 0.003 0.000 0.717 9 K HN 0.148 nan 8.250 nan 0.000 0.442 10 R N 0.805 121.308 120.500 0.005 0.000 2.062 10 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 10 R C 2.422 178.727 176.300 0.008 0.000 1.136 10 R CA 1.116 57.221 56.100 0.007 0.000 0.948 10 R CB -0.525 29.780 30.300 0.007 0.000 0.845 10 R HN 0.120 nan 8.270 nan 0.000 0.430 11 L N 0.579 121.805 121.223 0.006 0.000 2.043 11 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 11 L C 2.738 179.612 176.870 0.006 0.000 1.075 11 L CA 1.421 56.265 54.840 0.006 0.000 0.752 11 L CB -0.766 41.294 42.059 0.001 0.000 0.891 11 L HN 0.313 nan 8.230 nan 0.000 0.432 12 A N 0.242 123.064 122.820 0.004 0.000 1.883 12 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 12 A C 2.412 180.002 177.584 0.009 0.000 1.186 12 A CA 2.222 54.262 52.037 0.004 0.000 0.624 12 A CB -0.532 18.469 19.000 0.003 0.000 0.822 12 A HN 0.366 nan 8.150 nan 0.000 0.444 13 K N -0.368 120.038 120.400 0.010 0.000 2.032 13 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 13 K C 1.950 178.559 176.600 0.015 0.000 1.048 13 K CA 1.556 57.851 56.287 0.012 0.000 0.927 13 K CB -0.370 32.137 32.500 0.012 0.000 0.712 13 K HN 0.459 nan 8.250 nan 0.000 0.441 14 L N 0.945 122.177 121.223 0.016 0.000 2.043 14 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 14 L C 2.312 179.196 176.870 0.024 0.000 1.075 14 L CA 1.778 56.630 54.840 0.020 0.000 0.752 14 L CB -0.538 41.534 42.059 0.022 0.000 0.891 14 L HN 0.395 nan 8.230 nan 0.000 0.432 15 D N -0.174 120.239 120.400 0.021 0.000 2.144 15 D HA -0.238 4.402 4.640 -0.000 0.000 0.199 15 D C 1.931 178.244 176.300 0.023 0.000 0.984 15 D CA 1.476 55.489 54.000 0.023 0.000 0.834 15 D CB -0.063 40.745 40.800 0.014 0.000 0.955 15 D HN 0.254 nan 8.370 nan 0.000 0.465 16 N N -0.813 117.898 118.700 0.019 0.000 2.216 16 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 16 N C 1.712 177.233 175.510 0.018 0.000 1.017 16 N CA 0.472 53.533 53.050 0.018 0.000 0.861 16 N CB 0.046 38.543 38.487 0.017 0.000 0.986 16 N HN 0.279 nan 8.380 nan 0.000 0.428 17 Q N 0.219 120.030 119.800 0.018 0.000 2.226 17 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 17 Q C 0.773 176.782 176.000 0.015 0.000 0.975 17 Q CA 0.679 56.491 55.803 0.015 0.000 0.866 17 Q CB -0.242 28.506 28.738 0.017 0.000 0.915 17 Q HN 0.420 nan 8.270 nan 0.000 0.440 18 N N 1.276 119.990 118.700 0.023 0.000 2.482 18 N HA -0.020 4.720 4.740 -0.000 0.000 0.220 18 N C -0.648 174.878 175.510 0.026 0.000 1.255 18 N CA -0.414 52.655 53.050 0.031 0.000 0.850 18 N CB 0.332 38.847 38.487 0.047 0.000 1.127 18 N HN 0.138 nan 8.380 nan 0.000 0.475 19 S N -0.826 114.882 115.700 0.013 0.000 2.747 19 S HA 0.419 4.889 4.470 -0.000 0.000 0.300 19 S C -0.056 174.536 174.600 -0.013 0.000 1.121 19 S CA -0.957 57.247 58.200 0.007 0.000 0.995 19 S CB 2.377 65.583 63.200 0.009 0.000 1.113 19 S HN 0.234 nan 8.310 nan 0.000 0.547 20 R N -0.172 120.316 120.500 -0.020 0.000 2.532 20 R HA 0.526 4.866 4.340 -0.000 0.000 0.272 20 R C -1.018 175.236 176.300 -0.077 0.000 1.032 20 R CA -0.716 55.357 56.100 -0.046 0.000 1.089 20 R CB 0.662 30.939 30.300 -0.038 0.000 1.098 20 R HN 0.596 nan 8.270 nan 0.000 0.526 21 V N 5.785 125.631 119.914 -0.113 0.000 2.425 21 V HA 0.096 4.216 4.120 -0.000 0.000 0.276 21 V C -1.674 174.299 176.094 -0.202 0.000 1.017 21 V CA -1.080 61.117 62.300 -0.173 0.000 1.062 21 V CB 0.101 31.812 31.823 -0.187 0.000 0.997 21 V HN 0.831 nan 8.190 nan 0.000 0.476 22 P HA -0.046 nan 4.420 nan 0.000 0.263 22 P C 0.871 177.989 177.300 -0.302 0.000 1.175 22 P CA 0.422 63.366 63.100 -0.261 0.000 0.761 22 P CB 0.811 32.300 31.700 -0.353 0.000 0.794 23 A N 5.362 128.127 122.820 -0.092 0.000 1.927 23 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 23 A C 2.043 179.634 177.584 0.012 0.000 1.185 23 A CA 1.885 53.907 52.037 -0.025 0.000 0.639 23 A CB -1.612 17.418 19.000 0.051 0.000 0.820 23 A HN 0.853 nan 8.150 nan 0.000 0.451 24 W N -0.223 121.075 121.300 -0.003 0.000 2.374 24 W HA -0.062 4.598 4.660 -0.000 0.000 0.288 24 W C 1.320 177.837 176.519 -0.003 0.000 1.218 24 W CA 1.261 58.604 57.345 -0.003 0.000 1.245 24 W CB -1.287 28.172 29.460 -0.002 0.000 1.126 24 W HN 0.122 nan 8.180 nan 0.000 0.545 25 V N 2.329 121.859 119.914 -0.639 0.000 2.594 25 V HA -0.328 3.792 4.120 -0.000 0.000 0.253 25 V C 2.776 178.745 176.094 -0.208 0.000 1.069 25 V CA 1.937 63.889 62.300 -0.581 0.000 1.082 25 V CB -0.730 30.601 31.823 -0.820 0.000 0.680 25 V HN 0.074 nan 8.190 nan 0.000 0.469 26 M N -0.581 118.926 119.600 -0.155 0.000 2.086 26 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 26 M C 2.226 178.517 176.300 -0.016 0.000 1.067 26 M CA 1.940 57.195 55.300 -0.076 0.000 1.116 26 M CB -1.094 31.472 32.600 -0.056 0.000 1.348 26 M HN 0.293 nan 8.290 nan 0.000 0.407 27 L N -0.280 120.961 121.223 0.030 0.000 2.056 27 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 27 L C 2.571 179.485 176.870 0.075 0.000 1.078 27 L CA 1.225 56.102 54.840 0.062 0.000 0.749 27 L CB -0.765 41.352 42.059 0.098 0.000 0.901 27 L HN 0.327 nan 8.230 nan 0.000 0.433 28 K N 0.153 120.623 120.400 0.117 0.000 2.283 28 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 28 K C 1.524 178.165 176.600 0.068 0.000 1.048 28 K CA 1.634 57.999 56.287 0.131 0.000 0.948 28 K CB 0.084 32.737 32.500 0.255 0.000 0.742 28 K HN 0.414 nan 8.250 nan 0.000 0.458 29 T N -2.500 112.070 114.554 0.027 0.000 3.129 29 T HA 0.105 4.455 4.350 -0.000 0.000 0.267 29 T C -0.198 174.504 174.700 0.004 0.000 1.018 29 T CA -0.238 61.866 62.100 0.006 0.000 0.903 29 T CB 0.114 68.967 68.868 -0.025 0.000 1.067 29 T HN 0.139 nan 8.240 nan 0.000 0.549 30 D N 2.231 122.638 120.400 0.011 0.000 2.733 30 D HA -0.166 4.474 4.640 -0.000 0.000 0.232 30 D C 0.267 176.566 176.300 -0.001 0.000 1.161 30 D CA 1.716 55.721 54.000 0.008 0.000 0.653 30 D CB -1.249 39.558 40.800 0.011 0.000 1.052 30 D HN 0.853 nan 8.370 nan 0.000 0.424 36 N N 2.438 120.962 118.700 -0.295 0.000 2.609 36 N HA 0.122 4.862 4.740 -0.000 0.000 0.234 36 N C 0.017 175.418 175.510 -0.183 0.000 1.001 36 N CA -0.084 52.828 53.050 -0.231 0.000 0.926 36 N CB 0.505 38.925 38.487 -0.113 0.000 1.130 36 N HN 0.622 nan 8.380 nan 0.000 0.510 37 H N 1.294 120.354 119.070 -0.017 0.000 2.567 37 H HA 0.060 4.616 4.556 0.000 0.000 0.276 37 H C 0.455 175.779 175.328 -0.007 0.000 1.016 37 H CA 0.884 56.925 56.048 -0.013 0.000 1.186 37 H CB 0.634 30.388 29.762 -0.013 0.000 1.351 37 H HN 0.361 nan 8.280 nan 0.000 0.605 38 K N 0.945 121.388 120.400 0.071 0.000 2.514 38 K HA 0.156 4.476 4.320 -0.000 0.000 0.207 38 K C -0.123 176.498 176.600 0.034 0.000 1.035 38 K CA -0.229 56.088 56.287 0.051 0.000 1.113 38 K CB 0.744 33.268 32.500 0.040 0.000 0.846 38 K HN 0.182 nan 8.250 nan 0.000 0.491 39 R N 1.892 122.408 120.500 0.028 0.000 2.449 39 R HA 0.097 4.437 4.340 -0.000 0.000 0.296 39 R C 0.095 176.422 176.300 0.046 0.000 1.047 39 R CA 0.350 56.468 56.100 0.030 0.000 1.018 39 R CB 0.441 30.751 30.300 0.017 0.000 0.962 39 R HN 0.051 nan 8.270 nan 0.000 0.428 40 R N 2.398 122.935 120.500 0.061 0.000 2.476 40 R HA 0.139 4.479 4.340 -0.000 0.000 0.305 40 R C -1.312 175.054 176.300 0.110 0.000 0.965 40 R CA -0.815 55.328 56.100 0.071 0.000 0.867 40 R CB 0.936 31.269 30.300 0.055 0.000 1.176 40 R HN 0.595 nan 8.270 nan 0.000 0.447 41 H N 4.830 123.890 119.070 -0.017 0.000 2.502 41 H HA 0.092 4.648 4.556 -0.000 0.000 0.327 41 H C 1.018 176.312 175.328 -0.057 0.000 1.099 41 H CA -0.387 55.621 56.048 -0.066 0.000 1.323 41 H CB 0.652 30.298 29.762 -0.193 0.000 1.450 41 H HN 0.724 nan 8.280 nan 0.000 0.502 42 W N 4.553 125.519 121.300 -0.557 0.000 2.342 42 W HA -0.173 4.487 4.660 0.000 0.000 0.297 42 W C 1.192 177.543 176.519 -0.280 0.000 1.213 42 W CA 0.996 58.123 57.345 -0.362 0.000 1.251 42 W CB -0.435 28.827 29.460 -0.329 0.000 1.136 42 W HN 0.562 nan 8.180 nan 0.000 0.526 43 R N 0.238 120.034 120.500 -1.173 0.000 2.052 43 R HA -0.001 4.339 4.340 -0.000 0.000 0.224 43 R C 2.686 178.836 176.300 -0.250 0.000 1.149 43 R CA 0.617 56.272 56.100 -0.741 0.000 0.962 43 R CB -0.243 29.312 30.300 -1.240 0.000 0.856 43 R HN -0.212 nan 8.270 nan 0.000 0.433 44 R N 0.748 121.205 120.500 -0.072 0.000 2.148 44 R HA 0.053 4.393 4.340 -0.000 0.000 0.227 44 R C 0.408 176.694 176.300 -0.022 0.000 1.103 44 R CA 0.719 56.803 56.100 -0.028 0.000 0.983 44 R CB -0.540 29.751 30.300 -0.016 0.000 0.874 44 R HN 0.315 nan 8.270 nan 0.000 0.451 45 N N 0.252 118.940 118.700 -0.019 0.000 2.671 45 N HA 0.142 4.882 4.740 -0.000 0.000 0.303 45 N C -1.145 174.367 175.510 0.005 0.000 1.277 45 N CA -0.421 52.630 53.050 0.001 0.000 0.933 45 N CB 1.336 39.836 38.487 0.021 0.000 1.190 45 N HN -0.125 nan 8.380 nan 0.000 0.600 46 D N -0.457 119.952 120.400 0.016 0.000 2.891 46 D HA 0.196 4.836 4.640 -0.000 0.000 0.224 46 D C -0.519 175.794 176.300 0.023 0.000 1.321 46 D CA -0.450 53.563 54.000 0.022 0.000 0.929 46 D CB 1.147 41.956 40.800 0.016 0.000 1.551 46 D HN 0.470 nan 8.370 nan 0.000 0.574 47 T N 0.754 115.325 114.554 0.028 0.000 2.771 47 T HA 0.420 4.770 4.350 -0.000 0.000 0.290 47 T C 0.316 175.027 174.700 0.019 0.000 1.005 47 T CA -0.563 61.551 62.100 0.024 0.000 0.944 47 T CB 0.826 69.711 68.868 0.027 0.000 1.147 47 T HN 0.184 nan 8.240 nan 0.000 0.534 48 D N 0.103 120.512 120.400 0.016 0.000 2.466 48 D HA 0.557 5.197 4.640 -0.000 0.000 0.262 48 D C 0.137 176.444 176.300 0.012 0.000 1.177 48 D CA -0.023 53.985 54.000 0.013 0.000 1.035 48 D CB 0.417 41.224 40.800 0.011 0.000 1.105 48 D HN 0.870 nan 8.370 nan 0.000 0.551 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.008 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440