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 2l14_1_B DATA FIRST_RESID 13 DATA SEQUENCE PLSQETFSDL WKLLPENNVL SPLPSQAMDD LMLSPDDIEQ WFTEDPGPD 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 13 P HA 0.000 4.437 4.420 0.029 0.000 0.216 13 P C 0.000 177.325 177.300 0.042 0.000 1.155 13 P CA 0.000 63.120 63.100 0.033 0.000 0.800 13 P CB 0.000 31.723 31.700 0.039 0.000 0.726 14 L N -5.445 115.802 121.223 0.041 0.000 2.332 14 L HA 0.590 4.959 4.340 0.049 0.000 0.242 14 L C -1.467 175.422 176.870 0.031 0.000 1.127 14 L CA -1.228 53.641 54.840 0.049 0.000 0.948 14 L CB 1.266 43.373 42.059 0.079 0.000 1.553 14 L HN -0.635 7.614 8.230 0.032 0.000 0.419 15 S N -2.728 112.991 115.700 0.031 0.000 2.667 15 S HA 0.288 4.765 4.470 0.013 0.000 0.292 15 S C 0.111 174.719 174.600 0.013 0.000 1.126 15 S CA -1.023 57.188 58.200 0.018 0.000 0.881 15 S CB 2.895 66.103 63.200 0.013 0.000 1.132 15 S HN -0.205 8.132 8.310 0.046 0.000 0.492 16 Q N -0.802 119.002 119.800 0.005 0.000 2.557 16 Q HA -0.150 4.186 4.340 -0.006 0.000 0.217 16 Q C -0.447 175.554 176.000 0.002 0.000 0.978 16 Q CA 1.679 57.482 55.803 -0.000 0.000 0.950 16 Q CB -1.098 27.640 28.738 -0.000 0.000 0.991 16 Q HN 0.554 8.827 8.270 0.005 0.000 0.533 17 E N -2.347 117.859 120.200 0.009 0.000 2.460 17 E HA 0.097 4.453 4.350 0.009 0.000 0.200 17 E C 0.470 177.088 176.600 0.029 0.000 1.011 17 E CA -0.261 56.146 56.400 0.013 0.000 0.912 17 E CB 1.142 30.847 29.700 0.008 0.000 0.953 17 E HN -0.631 7.618 8.360 0.012 0.118 0.494 18 T N -1.967 112.615 114.554 0.048 0.000 2.816 18 T HA 0.127 4.560 4.350 0.137 0.000 0.282 18 T C 1.528 176.283 174.700 0.093 0.000 0.993 18 T CA -1.131 61.043 62.100 0.124 0.000 0.994 18 T CB 2.138 71.124 68.868 0.198 0.000 1.025 18 T HN -0.581 7.680 8.240 0.035 0.000 0.529 19 F N 0.872 120.721 119.950 -0.168 0.000 2.141 19 F HA -0.421 3.800 4.527 -0.510 0.000 0.300 19 F C 0.790 176.169 175.800 -0.701 0.000 1.079 19 F CA 2.170 59.853 58.000 -0.528 0.000 1.264 19 F CB -1.938 36.602 39.000 -0.767 0.000 1.011 19 F HN -0.081 8.528 8.300 0.514 0.000 0.487 20 S N 0.525 115.741 115.700 -0.807 0.000 2.419 20 S HA -0.372 3.878 4.470 -0.365 0.000 0.235 20 S C 1.213 175.714 174.600 -0.165 0.000 1.019 20 S CA 2.607 60.510 58.200 -0.495 0.000 0.982 20 S CB -0.559 62.411 63.200 -0.383 0.000 0.789 20 S HN -0.122 7.794 8.310 -0.627 0.018 0.490 21 D N -0.031 120.277 120.400 -0.154 0.000 2.338 21 D HA 0.128 4.757 4.640 -0.018 0.000 0.208 21 D C 1.304 177.570 176.300 -0.056 0.000 0.997 21 D CA 1.811 55.776 54.000 -0.059 0.000 0.880 21 D CB 0.985 41.765 40.800 -0.033 0.000 0.980 21 D HN -0.430 7.694 8.370 -0.176 0.141 0.509 22 L N 0.002 121.141 121.223 -0.140 0.000 2.131 22 L HA -0.358 3.967 4.340 -0.024 0.000 0.210 22 L C 1.825 178.662 176.870 -0.056 0.000 1.092 22 L CA 2.960 57.736 54.840 -0.107 0.000 0.759 22 L CB -0.280 41.711 42.059 -0.113 0.000 0.903 22 L HN -0.677 7.334 8.230 -0.209 0.094 0.435 23 W N -3.725 117.541 121.300 -0.057 0.000 2.342 23 W HA -0.435 4.203 4.660 -0.037 0.000 0.297 23 W C 2.386 178.883 176.519 -0.036 0.000 1.213 23 W CA 1.729 59.032 57.345 -0.071 0.000 1.251 23 W CB -0.568 28.799 29.460 -0.155 0.000 1.136 23 W HN -0.299 7.641 8.180 -0.379 0.013 0.526 24 K N -3.552 116.956 120.400 0.180 0.000 2.148 24 K HA -0.233 4.143 4.320 0.094 0.000 0.204 24 K C 0.945 177.593 176.600 0.079 0.000 1.050 24 K CA 2.154 58.500 56.287 0.099 0.000 0.942 24 K CB -0.452 32.083 32.500 0.058 0.000 0.724 24 K HN -0.628 7.606 8.250 0.152 0.108 0.446 25 L N -3.837 117.432 121.223 0.076 0.000 2.478 25 L HA -0.151 4.219 4.340 0.050 0.000 0.223 25 L C 0.487 177.404 176.870 0.078 0.000 1.140 25 L CA -0.059 54.819 54.840 0.063 0.000 0.842 25 L CB 0.068 42.157 42.059 0.050 0.000 0.953 25 L HN -0.789 7.359 8.230 0.076 0.128 0.452 26 L N -1.177 120.113 121.223 0.111 0.000 2.482 26 L HA 0.070 4.478 4.340 0.113 0.000 0.273 26 L C 0.080 177.002 176.870 0.086 0.000 1.228 26 L CA -1.387 53.525 54.840 0.120 0.000 0.827 26 L CB -0.691 41.474 42.059 0.178 0.000 1.099 26 L HN -0.939 7.324 8.230 0.135 0.048 0.494 27 P HA 0.129 4.578 4.420 0.047 0.000 0.261 27 P C 0.218 177.547 177.300 0.048 0.000 1.650 27 P CA -0.358 62.775 63.100 0.055 0.000 0.846 27 P CB -1.873 29.857 31.700 0.050 0.000 1.758 28 E N 0.087 120.316 120.200 0.049 0.000 2.463 28 E HA -0.295 4.075 4.350 0.034 0.000 0.201 28 E C -0.158 176.456 176.600 0.023 0.000 1.045 28 E CA 1.914 58.335 56.400 0.035 0.000 0.872 28 E CB -0.674 29.046 29.700 0.032 0.000 0.797 28 E HN 0.075 8.369 8.360 0.058 0.101 0.538 29 N N -3.790 114.924 118.700 0.024 0.000 2.197 29 N HA 0.038 4.787 4.740 0.014 0.000 0.228 29 N C -0.934 174.587 175.510 0.018 0.000 1.212 29 N CA -0.616 52.445 53.050 0.018 0.000 0.883 29 N CB 0.232 38.729 38.487 0.017 0.000 1.107 29 N HN -0.079 8.228 8.380 0.030 0.091 0.519 30 N N 0.006 118.719 118.700 0.021 0.000 2.902 30 N HA 0.171 4.921 4.740 0.017 0.000 0.268 30 N C -2.006 173.517 175.510 0.020 0.000 1.450 30 N CA -0.155 52.907 53.050 0.020 0.000 0.819 30 N CB 3.134 41.634 38.487 0.022 0.000 1.540 30 N HN -0.493 7.901 8.380 0.025 0.000 0.545 31 V N 1.460 121.385 119.914 0.019 0.000 2.532 31 V HA 0.337 4.470 4.120 0.021 0.000 0.294 31 V C -0.840 175.265 176.094 0.018 0.000 1.036 31 V CA -0.301 62.010 62.300 0.018 0.000 0.876 31 V CB 0.882 32.714 31.823 0.015 0.000 1.012 31 V HN 0.337 8.537 8.190 0.018 0.000 0.432 32 L N 4.890 126.126 121.223 0.021 0.000 2.416 32 L HA 0.266 4.617 4.340 0.018 0.000 0.188 32 L C 0.721 177.602 176.870 0.019 0.000 1.145 32 L CA -0.084 54.769 54.840 0.020 0.000 0.826 32 L CB -0.049 42.025 42.059 0.025 0.000 1.064 32 L HN 0.086 8.330 8.230 0.024 0.000 0.490 33 S N 1.208 116.920 115.700 0.021 0.000 2.573 33 S HA 0.166 4.646 4.470 0.018 0.000 0.277 33 S C -0.657 173.952 174.600 0.016 0.000 1.346 33 S CA -0.641 57.570 58.200 0.019 0.000 1.034 33 S CB 0.140 63.353 63.200 0.022 0.000 0.879 33 S HN -0.270 8.054 8.310 0.024 0.000 0.528 34 P HA 0.161 4.587 4.420 0.011 0.000 0.245 34 P C -1.449 175.858 177.300 0.011 0.000 1.212 34 P CA 0.622 63.729 63.100 0.012 0.000 0.774 34 P CB 0.138 31.845 31.700 0.010 0.000 0.999 35 L N -3.956 117.275 121.223 0.013 0.000 2.415 35 L HA 0.542 4.889 4.340 0.011 0.000 0.256 35 L C -2.409 174.470 176.870 0.015 0.000 1.010 35 L CA -2.719 52.129 54.840 0.013 0.000 0.826 35 L CB 0.764 42.830 42.059 0.012 0.000 1.405 35 L HN -0.804 7.356 8.230 0.015 0.078 0.410 36 P HA 0.388 4.819 4.420 0.017 0.000 0.307 36 P C 0.323 177.634 177.300 0.019 0.000 1.306 36 P CA -0.961 62.149 63.100 0.016 0.000 0.742 36 P CB 1.243 32.951 31.700 0.012 0.000 1.349 37 S N -1.255 114.457 115.700 0.020 0.000 2.462 37 S HA -0.403 4.084 4.470 0.030 0.000 0.243 37 S C 1.755 176.368 174.600 0.021 0.000 1.003 37 S CA 2.433 60.647 58.200 0.023 0.000 0.970 37 S CB -0.283 62.930 63.200 0.021 0.000 0.762 37 S HN 0.246 8.566 8.310 0.018 0.000 0.510 38 Q N 1.377 121.187 119.800 0.017 0.000 2.561 38 Q HA -0.178 4.170 4.340 0.014 0.000 0.217 38 Q C 1.116 177.125 176.000 0.015 0.000 0.980 38 Q CA 1.029 56.840 55.803 0.014 0.000 0.927 38 Q CB -0.458 28.286 28.738 0.011 0.000 0.980 38 Q HN 0.098 8.309 8.270 0.015 0.068 0.525 39 A N -0.351 122.480 122.820 0.018 0.000 2.131 39 A HA -0.232 4.097 4.320 0.016 0.000 0.220 39 A C 1.481 179.076 177.584 0.018 0.000 1.158 39 A CA 2.351 54.399 52.037 0.018 0.000 0.665 39 A CB -0.694 18.319 19.000 0.022 0.000 0.795 39 A HN -0.545 7.502 8.150 0.020 0.116 0.460 40 M N -3.729 115.883 119.600 0.020 0.000 2.722 40 M HA -0.173 4.425 4.480 0.020 -0.106 0.238 40 M C 1.771 178.080 176.300 0.015 0.000 1.098 40 M CA 1.545 56.857 55.300 0.020 0.000 1.062 40 M CB -1.163 31.452 32.600 0.024 0.000 1.573 40 M HN -0.558 7.690 8.290 0.022 0.055 0.531 41 D N 1.711 122.119 120.400 0.013 0.000 2.221 41 D HA -0.214 4.432 4.640 0.010 0.000 0.204 41 D C 0.571 176.876 176.300 0.009 0.000 0.982 41 D CA 2.596 56.602 54.000 0.010 0.000 0.857 41 D CB 0.359 41.165 40.800 0.009 0.000 0.934 41 D HN -0.322 7.942 8.370 0.013 0.114 0.475 42 D N -3.068 117.338 120.400 0.009 0.000 2.602 42 D HA 0.157 4.801 4.640 0.006 0.000 0.265 42 D C -1.504 174.800 176.300 0.007 0.000 1.454 42 D CA -0.213 53.791 54.000 0.007 0.000 0.795 42 D CB 0.818 41.622 40.800 0.006 0.000 1.140 42 D HN -0.246 8.097 8.370 0.010 0.033 0.486 43 L N -4.372 116.857 121.223 0.009 0.000 2.482 43 L HA 0.439 4.782 4.340 0.006 0.000 0.263 43 L C -1.829 175.048 176.870 0.012 0.000 0.957 43 L CA 0.236 55.081 54.840 0.009 0.000 0.836 43 L CB 2.379 44.444 42.059 0.010 0.000 1.324 43 L HN -0.918 7.214 8.230 0.011 0.105 0.406 44 M N 0.876 120.481 119.600 0.010 0.000 2.322 44 M HA 0.194 4.686 4.480 0.020 0.000 0.286 44 M C -1.107 175.197 176.300 0.006 0.000 1.111 44 M CA -0.341 54.967 55.300 0.013 0.000 0.941 44 M CB 1.756 34.363 32.600 0.011 0.000 1.671 44 M HN -0.039 8.254 8.290 0.005 0.000 0.470 45 L N 5.934 127.163 121.223 0.010 0.000 2.483 45 L HA 0.129 4.458 4.340 -0.018 0.000 0.277 45 L C -0.310 176.550 176.870 -0.017 0.000 1.248 45 L CA 0.854 55.690 54.840 -0.006 0.000 0.825 45 L CB 0.121 42.182 42.059 0.004 0.000 1.096 45 L HN 0.376 8.620 8.230 0.023 0.000 0.512 46 S N 0.665 116.340 115.700 -0.041 0.000 2.568 46 S HA 0.369 4.820 4.470 -0.032 0.000 0.293 46 S C -1.086 173.471 174.600 -0.072 0.000 1.089 46 S CA -1.885 56.287 58.200 -0.046 0.000 0.945 46 S CB 1.713 64.885 63.200 -0.046 0.000 1.077 46 S HN -0.095 8.180 8.310 -0.059 0.000 0.485 47 P HA -0.091 4.277 4.420 -0.086 0.000 0.222 47 P C 0.554 177.789 177.300 -0.107 0.000 1.147 47 P CA 1.831 64.883 63.100 -0.080 0.000 0.790 47 P CB 0.339 32.005 31.700 -0.057 0.000 0.780 48 D N -1.936 118.408 120.400 -0.093 0.000 2.182 48 D HA -0.247 4.349 4.640 -0.072 0.000 0.201 48 D C 1.111 177.322 176.300 -0.148 0.000 0.986 48 D CA 2.548 56.492 54.000 -0.093 0.000 0.847 48 D CB -0.152 40.605 40.800 -0.070 0.000 0.942 48 D HN 0.086 8.374 8.370 -0.076 0.036 0.467 49 D N -1.909 118.366 120.400 -0.208 0.000 2.249 49 D HA -0.048 4.417 4.640 -0.293 0.000 0.205 49 D C 1.491 177.420 176.300 -0.620 0.000 0.962 49 D CA 1.659 55.456 54.000 -0.338 0.000 0.860 49 D CB 0.615 41.236 40.800 -0.297 0.000 0.955 49 D HN -0.648 7.592 8.370 -0.175 0.025 0.505 50 I N -1.357 118.909 120.570 -0.507 0.000 2.353 50 I HA -0.391 3.094 4.170 -1.142 0.000 0.248 50 I C 1.171 177.055 176.117 -0.389 0.000 1.119 50 I CA 2.865 63.833 61.300 -0.554 0.000 1.417 50 I CB 0.222 38.135 38.000 -0.145 0.000 1.078 50 I HN -0.930 6.987 8.210 -0.310 0.107 0.421 51 E N -3.373 116.703 120.200 -0.208 0.000 2.511 51 E HA -0.281 4.057 4.350 -0.020 0.000 0.196 51 E C 0.993 177.704 176.600 0.185 0.000 1.066 51 E CA 1.617 58.037 56.400 0.033 0.000 0.871 51 E CB -0.640 29.097 29.700 0.063 0.000 0.863 51 E HN -0.160 8.080 8.360 -0.200 0.000 0.520 52 Q N 0.770 120.520 119.800 -0.083 0.000 2.089 52 Q HA -0.150 4.187 4.340 -0.004 0.000 0.195 52 Q C 2.112 178.151 176.000 0.066 0.000 0.963 52 Q CA 2.334 58.102 55.803 -0.059 0.000 0.834 52 Q CB 0.254 28.889 28.738 -0.172 0.000 0.906 52 Q HN -0.590 7.299 8.270 -0.315 0.192 0.452 53 W N -1.183 120.136 121.300 0.030 0.000 2.519 53 W HA -0.124 4.521 4.660 -0.024 0.000 0.266 53 W C 0.685 177.231 176.519 0.045 0.000 1.253 53 W CA -0.836 56.505 57.345 -0.007 0.000 1.274 53 W CB -1.595 27.809 29.460 -0.094 0.000 1.114 53 W HN -0.431 7.498 8.180 -0.418 0.000 0.596 54 F N -1.484 118.564 119.950 0.164 0.000 2.698 54 F HA 0.196 4.713 4.527 -0.015 0.000 0.295 54 F C 1.339 177.142 175.800 0.004 0.000 1.124 54 F CA -0.921 57.059 58.000 -0.034 0.000 1.426 54 F CB -0.316 38.540 39.000 -0.241 0.000 1.120 54 F HN -0.598 8.141 8.300 0.783 0.032 0.583 55 T N 1.137 115.387 114.554 -0.508 0.000 2.929 55 T HA -0.303 3.456 4.350 -0.985 0.000 0.271 55 T C 0.501 175.023 174.700 -0.297 0.000 1.085 55 T CA 2.821 64.580 62.100 -0.569 0.000 1.125 55 T CB -0.449 68.246 68.868 -0.287 0.000 0.874 55 T HN -0.735 7.448 8.240 -0.094 0.000 0.494 56 E N -2.274 117.835 120.200 -0.151 0.000 2.478 56 E HA -0.036 4.268 4.350 -0.076 0.000 0.198 56 E C -0.419 176.140 176.600 -0.068 0.000 1.046 56 E CA 0.290 56.645 56.400 -0.075 0.000 0.870 56 E CB -0.112 29.581 29.700 -0.012 0.000 0.818 56 E HN -0.082 8.172 8.360 -0.099 0.046 0.527 57 D N 1.673 122.012 120.400 -0.101 0.000 2.502 57 D HA -0.116 4.522 4.640 -0.004 0.000 0.249 57 D C -0.388 175.879 176.300 -0.056 0.000 1.188 57 D CA -0.665 53.301 54.000 -0.057 0.000 0.890 57 D CB 0.798 41.555 40.800 -0.073 0.000 1.140 57 D HN -0.755 7.437 8.370 -0.182 0.069 0.505 58 P HA 0.170 4.571 4.420 -0.032 0.000 0.225 58 P C -0.918 176.372 177.300 -0.016 0.000 1.768 58 P CA -0.528 62.559 63.100 -0.022 0.000 0.943 58 P CB -1.190 30.503 31.700 -0.010 0.000 1.936 59 G N 2.632 111.417 108.800 -0.025 0.000 2.714 59 G HA2 0.252 4.208 3.960 -0.006 0.000 0.292 59 G HA3 0.252 4.207 3.960 -0.008 0.000 0.292 59 G C -2.215 172.673 174.900 -0.020 0.000 1.308 59 G CA -0.984 44.107 45.100 -0.014 0.000 0.964 59 G HN -0.240 7.949 8.290 -0.043 0.076 0.484 60 P HA 0.585 4.996 4.420 -0.014 0.000 0.323 60 P C -1.208 176.087 177.300 -0.008 0.000 1.309 60 P CA -0.007 63.088 63.100 -0.009 0.000 0.739 60 P CB 1.206 32.905 31.700 -0.002 0.000 1.454 61 D N 0.000 120.398 120.400 -0.003 0.000 6.856 61 D HA 0.000 4.645 4.640 0.009 0.000 0.175 61 D CA 0.000 54.002 54.000 0.002 0.000 0.868 61 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 61 D HN 0.000 8.368 8.370 -0.003 0.000 0.683