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 2eil_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.713 118.269 114.554 0.002 0.000 2.888 2 T HA 0.968 5.318 4.350 -0.000 0.000 0.284 2 T C -0.512 174.189 174.700 0.002 0.000 1.017 2 T CA -0.268 61.833 62.100 0.002 0.000 1.022 2 T CB 1.976 70.845 68.868 0.002 0.000 1.013 2 T HN 1.037 nan 8.240 nan 0.000 0.465 3 A N 2.197 125.018 122.820 0.002 0.000 2.587 3 A HA 0.756 5.076 4.320 -0.000 0.000 0.293 3 A C -0.389 177.196 177.584 0.002 0.000 1.087 3 A CA -1.253 50.785 52.037 0.002 0.000 0.692 3 A CB 1.380 20.382 19.000 0.003 0.000 1.291 3 A HN 1.061 nan 8.150 nan 0.000 0.407 4 K N 0.806 121.207 120.400 0.002 0.000 2.107 4 K HA 0.562 4.882 4.320 -0.000 0.000 0.251 4 K C -2.464 174.137 176.600 0.001 0.000 1.012 4 K CA -1.135 55.153 56.287 0.001 0.000 0.920 4 K CB -0.393 32.108 32.500 0.001 0.000 1.033 4 K HN 0.333 nan 8.250 nan 0.000 0.478 5 P HA 0.019 nan 4.420 nan 0.000 0.270 5 P C -0.948 176.353 177.300 0.001 0.000 1.223 5 P CA -0.176 62.924 63.100 0.001 0.000 0.785 5 P CB 0.373 32.073 31.700 0.000 0.000 0.923 6 A N 2.179 124.999 122.820 0.001 0.000 2.566 6 A HA -0.074 4.246 4.320 -0.000 0.000 0.245 6 A C 1.299 178.884 177.584 0.001 0.000 1.056 6 A CA 0.441 52.479 52.037 0.001 0.000 0.757 6 A CB -0.209 18.792 19.000 0.001 0.000 0.979 6 A HN 0.554 nan 8.150 nan 0.000 0.508 7 K N 0.648 121.049 120.400 0.001 0.000 2.155 7 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 7 K C 0.427 177.027 176.600 0.001 0.000 1.052 7 K CA 1.652 57.940 56.287 0.001 0.000 0.948 7 K CB 0.052 32.553 32.500 0.002 0.000 0.728 7 K HN 0.894 nan 8.250 nan 0.000 0.448 8 T N 0.032 114.586 114.554 0.001 0.000 3.418 8 T HA 0.313 4.663 4.350 -0.000 0.000 0.315 8 T C -2.787 171.914 174.700 0.001 0.000 1.447 8 T CA -1.894 60.207 62.100 0.001 0.000 1.641 8 T CB 0.874 69.743 68.868 0.002 0.000 0.904 8 T HN -0.192 nan 8.240 nan 0.000 0.640 9 P HA 0.122 nan 4.420 nan 0.000 0.261 9 P C -0.211 177.088 177.300 -0.002 0.000 1.165 9 P CA 0.270 63.369 63.100 -0.001 0.000 0.759 9 P CB 0.265 31.964 31.700 -0.002 0.000 0.772 10 T N 1.964 116.516 114.554 -0.002 0.000 2.832 10 T HA 0.316 4.666 4.350 -0.000 0.000 0.313 10 T C 0.456 175.152 174.700 -0.007 0.000 1.035 10 T CA -0.640 61.458 62.100 -0.004 0.000 0.950 10 T CB 0.063 68.929 68.868 -0.003 0.000 0.984 10 T HN 0.449 nan 8.240 nan 0.000 0.486 11 S N 3.837 119.532 115.700 -0.007 0.000 2.589 11 S HA 0.204 4.674 4.470 -0.000 0.000 0.265 11 S C -1.655 172.937 174.600 -0.013 0.000 1.342 11 S CA -1.053 57.141 58.200 -0.009 0.000 1.005 11 S CB 0.596 63.790 63.200 -0.009 0.000 0.909 11 S HN 0.217 nan 8.310 nan 0.000 0.555 12 P HA -0.132 nan 4.420 nan 0.000 0.216 12 P C 1.636 178.922 177.300 -0.024 0.000 1.153 12 P CA 1.131 64.219 63.100 -0.020 0.000 0.858 12 P CB 0.069 31.758 31.700 -0.019 0.000 0.789 13 K N 0.234 120.622 120.400 -0.020 0.000 2.026 13 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 13 K C 1.904 178.491 176.600 -0.021 0.000 1.048 13 K CA 1.625 57.900 56.287 -0.020 0.000 0.929 13 K CB -0.455 32.036 32.500 -0.015 0.000 0.713 13 K HN 0.220 nan 8.250 nan 0.000 0.439 14 E N 0.340 120.530 120.200 -0.017 0.000 2.110 14 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 14 E C 2.194 178.783 176.600 -0.019 0.000 0.988 14 E CA 1.059 57.450 56.400 -0.014 0.000 0.804 14 E CB -0.001 29.694 29.700 -0.009 0.000 0.745 14 E HN 0.405 nan 8.360 nan 0.000 0.458 15 Q N 0.063 119.848 119.800 -0.025 0.000 2.119 15 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 15 Q C 2.203 178.169 176.000 -0.056 0.000 0.972 15 Q CA 1.132 56.915 55.803 -0.034 0.000 0.847 15 Q CB -0.093 28.625 28.738 -0.033 0.000 0.903 15 Q HN 0.218 nan 8.270 nan 0.000 0.433 16 A N 0.848 123.634 122.820 -0.057 0.000 1.930 16 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 16 A C 2.000 179.542 177.584 -0.069 0.000 1.175 16 A CA 0.959 52.950 52.037 -0.076 0.000 0.627 16 A CB -0.498 18.466 19.000 -0.060 0.000 0.815 16 A HN 0.275 nan 8.150 nan 0.000 0.443 17 I N -0.396 120.149 120.570 -0.042 0.000 2.179 17 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 17 I C 2.739 178.843 176.117 -0.021 0.000 1.088 17 I CA 1.202 62.486 61.300 -0.026 0.000 1.357 17 I CB -0.666 37.326 38.000 -0.014 0.000 1.051 17 I HN 0.395 nan 8.210 nan 0.000 0.409 18 G N 0.908 109.697 108.800 -0.019 0.000 2.418 18 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 18 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 18 G C 1.645 176.542 174.900 -0.006 0.000 1.158 18 G CA 0.615 45.715 45.100 -0.000 0.000 0.771 18 G HN 0.232 nan 8.290 nan 0.000 0.545 19 L N 1.099 122.278 121.223 -0.074 0.000 2.027 19 L HA 0.029 4.369 4.340 -0.000 0.000 0.206 19 L C 2.968 179.707 176.870 -0.218 0.000 1.074 19 L CA 2.346 57.071 54.840 -0.192 0.000 0.745 19 L CB -0.718 41.150 42.059 -0.318 0.000 0.898 19 L HN 0.173 nan 8.230 nan 0.000 0.433 20 S N -1.033 114.575 115.700 -0.154 0.000 2.359 20 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 20 S C 1.974 176.604 174.600 0.050 0.000 1.035 20 S CA 1.508 59.664 58.200 -0.072 0.000 1.018 20 S CB -0.526 62.645 63.200 -0.050 0.000 0.876 20 S HN 0.341 nan 8.310 nan 0.000 0.448 21 V N 1.728 121.673 119.914 0.051 0.000 2.343 21 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 21 V C 2.526 178.717 176.094 0.161 0.000 1.051 21 V CA 2.114 64.467 62.300 0.088 0.000 1.036 21 V CB -1.369 30.490 31.823 0.060 0.000 0.654 21 V HN 0.512 nan 8.190 nan 0.000 0.451 22 T N -0.056 114.616 114.554 0.197 0.000 2.674 22 T HA -0.181 4.169 4.350 -0.000 0.000 0.265 22 T C 1.709 176.677 174.700 0.447 0.000 1.039 22 T CA 1.867 64.156 62.100 0.315 0.000 1.150 22 T CB -0.471 68.585 68.868 0.314 0.000 0.864 22 T HN 0.412 nan 8.240 nan 0.000 0.427 23 F N 0.820 120.805 119.950 0.059 0.000 2.161 23 F HA -0.041 4.486 4.527 -0.000 0.000 0.300 23 F C 2.219 178.090 175.800 0.119 0.000 1.089 23 F CA 0.526 58.549 58.000 0.038 0.000 1.282 23 F CB -0.339 38.658 39.000 -0.006 0.000 1.010 23 F HN 0.083 nan 8.300 nan 0.000 0.485 24 L N -0.300 121.103 121.223 0.300 0.000 2.141 24 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 24 L C 2.634 179.614 176.870 0.184 0.000 1.094 24 L CA 1.374 56.334 54.840 0.200 0.000 0.763 24 L CB -0.755 41.386 42.059 0.136 0.000 0.908 24 L HN 0.190 nan 8.230 nan 0.000 0.437 25 S N -0.658 115.167 115.700 0.209 0.000 2.419 25 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 25 S C 1.735 176.401 174.600 0.110 0.000 1.016 25 S CA 0.899 59.180 58.200 0.134 0.000 0.974 25 S CB -0.495 62.777 63.200 0.119 0.000 0.786 25 S HN 0.274 nan 8.310 nan 0.000 0.492 26 F N 1.319 121.283 119.950 0.023 0.000 2.220 26 F HA 0.398 4.925 4.527 -0.000 0.000 0.290 26 F C 2.117 177.924 175.800 0.012 0.000 1.080 26 F CA 0.465 58.462 58.000 -0.005 0.000 1.318 26 F CB -0.285 38.676 39.000 -0.065 0.000 1.063 26 F HN 0.122 nan 8.300 nan 0.000 0.498 27 L N -0.663 120.703 121.223 0.240 0.000 2.131 27 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 27 L C 2.205 179.160 176.870 0.142 0.000 1.087 27 L CA 0.808 55.744 54.840 0.159 0.000 0.767 27 L CB -0.664 41.476 42.059 0.134 0.000 0.917 27 L HN 0.151 nan 8.230 nan 0.000 0.441 28 L N -0.213 121.088 121.223 0.131 0.000 2.005 28 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 28 L C 0.014 176.976 176.870 0.153 0.000 1.072 28 L CA 1.360 56.274 54.840 0.123 0.000 0.744 28 L CB -1.920 40.190 42.059 0.086 0.000 0.895 28 L HN 0.209 nan 8.230 nan 0.000 0.433 29 P HA -0.173 nan 4.420 nan 0.000 0.215 29 P C 1.514 178.950 177.300 0.227 0.000 1.157 29 P CA 1.832 65.004 63.100 0.120 0.000 0.868 29 P CB -0.019 31.700 31.700 0.033 0.000 0.788 30 A N -0.140 122.783 122.820 0.171 0.000 1.877 30 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 30 A C 2.532 180.244 177.584 0.213 0.000 1.186 30 A CA 2.142 54.286 52.037 0.177 0.000 0.620 30 A CB -1.953 17.126 19.000 0.132 0.000 0.822 30 A HN 0.277 nan 8.150 nan 0.000 0.443 31 G N -1.700 107.223 108.800 0.204 0.000 2.440 31 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 31 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 31 G C 1.398 176.460 174.900 0.271 0.000 1.154 31 G CA 1.129 46.349 45.100 0.200 0.000 0.767 31 G HN 0.688 nan 8.290 nan 0.000 0.552 32 W N 0.978 122.361 121.300 0.137 0.000 2.354 32 W HA -0.120 4.540 4.660 -0.000 0.000 0.315 32 W C 2.581 179.301 176.519 0.334 0.000 1.206 32 W CA 2.029 59.495 57.345 0.203 0.000 1.290 32 W CB -0.434 29.093 29.460 0.111 0.000 1.152 32 W HN 0.039 nan 8.180 nan 0.000 0.489 33 V N 0.693 120.893 119.914 0.476 0.000 2.287 33 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 33 V C 2.245 178.470 176.094 0.219 0.000 1.053 33 V CA 1.745 64.278 62.300 0.388 0.000 1.027 33 V CB -1.242 30.820 31.823 0.398 0.000 0.646 33 V HN 0.141 nan 8.190 nan 0.000 0.447 34 L N -1.188 120.141 121.223 0.177 0.000 2.131 34 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 34 L C 2.194 179.073 176.870 0.014 0.000 1.092 34 L CA 1.761 56.656 54.840 0.093 0.000 0.759 34 L CB -1.189 40.931 42.059 0.101 0.000 0.903 34 L HN 0.492 nan 8.230 nan 0.000 0.435 35 Y N -0.214 120.010 120.300 -0.127 0.000 2.184 35 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 35 Y C 2.006 177.613 175.900 -0.489 0.000 1.129 35 Y CA 1.637 59.575 58.100 -0.270 0.000 1.144 35 Y CB -0.151 38.143 38.460 -0.278 0.000 0.995 35 Y HN 0.310 nan 8.280 nan 0.000 0.513 36 H N 0.211 119.055 119.070 -0.376 0.000 2.592 36 H HA 0.096 4.652 4.556 -0.000 0.000 0.291 36 H C 1.879 176.559 175.328 -1.079 0.000 1.052 36 H CA 0.219 55.805 56.048 -0.769 0.000 1.175 36 H CB -0.220 28.906 29.762 -1.060 0.000 1.378 36 H HN 0.379 nan 8.280 nan 0.000 0.576 37 L N 0.019 120.932 121.223 -0.516 0.000 2.079 37 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 37 L C 2.038 178.759 176.870 -0.248 0.000 1.081 37 L CA 1.539 56.206 54.840 -0.287 0.000 0.752 37 L CB -0.040 41.955 42.059 -0.106 0.000 0.896 37 L HN 0.458 nan 8.230 nan 0.000 0.433 38 D N -0.242 119.989 120.400 -0.282 0.000 2.183 38 D HA -0.146 4.494 4.640 -0.000 0.000 0.203 38 D C 1.584 177.780 176.300 -0.173 0.000 0.969 38 D CA 0.812 54.696 54.000 -0.193 0.000 0.842 38 D CB 0.085 40.763 40.800 -0.203 0.000 0.957 38 D HN 0.361 nan 8.370 nan 0.000 0.484 39 N N -0.478 118.054 118.700 -0.280 0.000 2.381 39 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 39 N C 1.424 176.919 175.510 -0.027 0.000 1.025 39 N CA 0.733 53.672 53.050 -0.184 0.000 0.888 39 N CB -0.376 37.975 38.487 -0.227 0.000 0.965 39 N HN 0.520 nan 8.380 nan 0.000 0.438 40 Y N 0.857 121.142 120.300 -0.024 0.000 2.266 40 Y HA 0.132 4.682 4.550 -0.000 0.000 0.294 40 Y C 2.071 177.964 175.900 -0.011 0.000 1.127 40 Y CA -0.033 58.060 58.100 -0.013 0.000 1.140 40 Y CB 0.065 38.518 38.460 -0.011 0.000 1.071 40 Y HN -0.128 nan 8.280 nan 0.000 0.525 41 K N 0.597 121.076 120.400 0.131 0.000 2.077 41 K HA -0.224 4.096 4.320 -0.000 0.000 0.213 41 K C 0.633 177.260 176.600 0.045 0.000 1.051 41 K CA 1.562 57.888 56.287 0.065 0.000 0.929 41 K CB -0.117 32.395 32.500 0.020 0.000 0.715 41 K HN -0.128 nan 8.250 nan 0.000 0.451 42 K N 0.785 121.204 120.400 0.032 0.000 2.592 42 K HA 0.287 4.607 4.320 -0.000 0.000 0.212 42 K C -1.606 175.012 176.600 0.030 0.000 1.013 42 K CA -0.201 56.100 56.287 0.023 0.000 1.034 42 K CB 1.424 33.926 32.500 0.004 0.000 1.292 42 K HN -0.022 nan 8.250 nan 0.000 0.521 43 S N 0.000 115.727 115.700 0.046 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.230 58.200 0.051 0.000 1.107 43 S CB 0.000 63.248 63.200 0.081 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517