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 2p4l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GXSFcKADEK XcEYHADccN ccLSGIcAXS TNWILPGcST SSFFKI 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 3.994 3.960 0.056 0.000 0.244 1 G C 0.000 174.947 174.900 0.079 0.000 0.946 1 G CA 0.000 45.131 45.100 0.051 0.000 0.502 4 F N 3.456 123.417 119.950 0.017 0.000 2.469 4 F HA 0.465 5.002 4.527 0.017 0.000 0.332 4 F C -1.032 174.782 175.800 0.024 0.000 1.103 4 F CA -0.102 57.910 58.000 0.019 0.000 0.979 4 F CB 0.501 39.512 39.000 0.018 0.000 1.137 4 F HN -0.187 8.195 8.300 0.136 0.000 0.463 5 c N 0.879 119.457 118.600 -0.037 0.000 3.037 5 c HA 0.091 4.624 4.570 -0.133 -0.043 0.335 5 c C -2.119 171.976 174.090 0.009 0.000 1.333 5 c CA -1.408 54.856 56.329 -0.108 0.000 1.211 5 c CB 1.047 43.438 42.510 -0.198 0.000 1.377 5 c HN 0.253 8.544 8.230 0.102 0.000 0.451 6 K N 0.254 120.659 120.400 0.009 0.000 2.102 6 K HA 0.263 4.605 4.320 0.037 0.000 0.244 6 K C -0.995 175.612 176.600 0.012 0.000 1.021 6 K CA -1.066 55.235 56.287 0.023 0.000 0.913 6 K CB 1.480 33.993 32.500 0.023 0.000 1.062 6 K HN 0.787 8.900 8.250 -0.006 0.133 0.485 7 A N -0.443 122.386 122.820 0.014 0.000 2.247 7 A HA 0.087 4.413 4.320 0.010 0.000 0.313 7 A C -0.709 176.881 177.584 0.010 0.000 1.109 7 A CA -1.008 51.036 52.037 0.012 0.000 0.890 7 A CB 0.751 19.759 19.000 0.014 0.000 1.239 7 A HN 0.111 8.271 8.150 0.017 0.000 0.506 8 D N -2.687 117.720 120.400 0.011 0.000 2.346 8 D HA -0.155 4.418 4.640 0.012 0.074 0.249 8 D C 1.697 178.001 176.300 0.007 0.000 1.308 8 D CA 0.582 54.589 54.000 0.011 0.000 0.987 8 D CB 0.415 41.225 40.800 0.016 0.000 1.114 8 D HN -0.123 8.254 8.370 0.013 0.000 0.529 9 E N -5.330 114.873 120.200 0.005 0.000 4.807 9 E HA -0.542 3.809 4.350 0.000 0.000 0.171 9 E C 0.097 176.693 176.600 -0.007 0.000 1.266 9 E CA 2.900 59.300 56.400 0.000 0.000 2.327 9 E CB -1.456 28.246 29.700 0.003 0.000 1.829 9 E HN 0.477 8.764 8.360 0.008 0.077 0.414 13 E N 0.763 120.760 120.200 -0.340 0.000 2.060 13 E HA -0.084 4.073 4.350 -0.322 0.000 0.189 13 E C 0.553 176.893 176.600 -0.434 0.000 0.974 13 E CA 2.027 58.129 56.400 -0.497 0.000 0.808 13 E CB 0.659 29.833 29.700 -0.877 0.000 0.768 13 E HN 0.360 8.508 8.360 -0.354 0.000 0.453 14 Y N -3.136 117.150 120.300 -0.023 0.000 3.133 14 Y HA 0.003 4.559 4.550 0.010 0.000 0.467 14 Y C 0.459 176.345 175.900 -0.023 0.000 1.219 14 Y CA -0.252 57.850 58.100 0.004 0.000 1.802 14 Y CB 0.453 38.937 38.460 0.040 0.000 1.541 14 Y HN -0.831 7.237 8.280 -0.602 -0.148 0.778 15 H N -3.784 115.407 119.070 0.202 0.000 3.876 15 H HA 0.211 4.801 4.556 0.057 0.000 0.262 15 H C 0.268 175.630 175.328 0.056 0.000 1.158 15 H CA 0.153 56.252 56.048 0.085 0.000 1.170 15 H CB 1.948 31.746 29.762 0.060 0.000 1.528 15 H HN 0.127 8.648 8.280 0.401 0.000 0.689 16 A N -1.099 121.847 122.820 0.211 0.000 2.267 16 A HA 0.081 4.443 4.320 0.070 0.000 0.213 16 A C 0.610 178.229 177.584 0.059 0.000 1.192 16 A CA 0.666 52.760 52.037 0.095 0.000 0.851 16 A CB 0.339 19.372 19.000 0.054 0.000 0.881 16 A HN -0.239 8.058 8.150 0.245 0.000 0.494 17 D N -1.845 118.618 120.400 0.105 0.000 2.133 17 D HA -0.187 4.505 4.640 0.086 0.000 0.195 17 D C 0.158 176.469 176.300 0.018 0.000 0.997 17 D CA 3.149 57.193 54.000 0.072 0.000 0.840 17 D CB 0.459 41.301 40.800 0.072 0.000 0.947 17 D HN 0.210 8.631 8.370 0.156 0.043 0.452 18 c N -1.973 116.641 118.600 0.022 0.000 2.520 18 c HA -0.050 4.634 4.570 0.001 -0.114 0.376 18 c C 1.265 175.343 174.090 -0.020 0.000 1.268 18 c CA 1.031 57.364 56.329 0.006 0.000 2.414 18 c CB 1.058 43.582 42.510 0.024 0.000 2.521 18 c HN -0.645 7.607 8.230 0.046 0.005 0.618 19 c N 2.557 121.139 118.600 -0.031 0.000 2.443 19 c HA -0.271 4.242 4.570 -0.095 0.000 0.290 19 c C 0.055 174.128 174.090 -0.029 0.000 1.476 19 c CA 2.203 58.502 56.329 -0.051 0.000 1.772 19 c CB -1.510 40.980 42.510 -0.034 0.000 1.714 19 c HN 0.599 8.819 8.230 -0.017 0.000 0.562 20 N N -3.223 115.477 118.700 0.000 0.000 3.481 20 N HA 0.286 5.022 4.740 -0.006 0.000 0.239 20 N C -1.084 174.459 175.510 0.055 0.000 1.127 20 N CA 0.388 53.446 53.050 0.013 0.000 1.180 20 N CB 1.952 40.450 38.487 0.018 0.000 1.225 20 N HN -0.379 7.924 8.380 0.011 0.083 0.857 21 c N -1.769 116.890 118.600 0.098 0.000 2.888 21 c HA 0.380 5.356 4.570 0.423 -0.153 0.308 21 c C -1.867 172.308 174.090 0.141 0.000 1.213 21 c CA -0.364 56.114 56.329 0.248 0.000 1.461 21 c CB 3.218 45.870 42.510 0.236 0.000 1.934 21 c HN 0.258 8.529 8.230 0.068 0.000 0.474 22 c N 2.044 120.666 118.600 0.036 0.000 3.287 22 c HA 0.443 4.981 4.570 -0.052 0.000 0.260 22 c C -0.608 173.309 174.090 -0.288 0.000 1.133 22 c CA -1.362 54.904 56.329 -0.104 0.000 1.402 22 c CB -0.789 41.686 42.510 -0.058 0.000 1.832 22 c HN 0.409 8.673 8.230 0.056 0.000 0.509 23 L N 2.847 123.918 121.223 -0.254 0.000 2.466 23 L HA 0.228 4.329 4.340 -0.398 0.000 0.257 23 L C 1.534 178.312 176.870 -0.152 0.000 1.189 23 L CA -0.387 54.297 54.840 -0.259 0.000 0.813 23 L CB 1.271 43.247 42.059 -0.139 0.000 1.118 23 L HN -0.523 7.625 8.230 -0.136 0.000 0.471 24 S N -0.023 115.599 115.700 -0.130 0.000 2.380 24 S HA -0.392 4.017 4.470 -0.100 0.000 0.229 24 S C 2.086 176.645 174.600 -0.068 0.000 1.043 24 S CA 2.865 61.010 58.200 -0.092 0.000 1.038 24 S CB 0.100 63.256 63.200 -0.073 0.000 0.872 24 S HN 0.343 8.570 8.310 -0.138 0.000 0.456 25 G N 0.679 109.444 108.800 -0.058 0.000 2.514 25 G HA2 -0.142 3.796 3.960 -0.035 0.000 0.217 25 G HA3 -0.142 3.796 3.960 -0.035 0.000 0.217 25 G C 0.094 174.971 174.900 -0.038 0.000 1.198 25 G CA 1.054 46.130 45.100 -0.041 0.000 0.780 25 G HN -0.223 8.021 8.290 -0.062 0.009 0.565 26 I N -4.703 115.841 120.570 -0.043 0.000 2.857 26 I HA 0.038 4.187 4.170 -0.036 0.000 0.304 26 I C -2.391 173.706 176.117 -0.033 0.000 1.643 26 I CA -1.376 59.904 61.300 -0.033 0.000 0.942 26 I CB 3.237 41.226 38.000 -0.018 0.000 1.368 26 I HN -0.926 7.253 8.210 -0.052 0.000 0.583 27 c N 2.408 120.995 118.600 -0.022 0.000 2.463 27 c HA 0.411 5.084 4.570 -0.017 -0.114 0.380 27 c C -1.028 173.067 174.090 0.009 0.000 1.264 27 c CA -1.270 55.053 56.329 -0.010 0.000 2.161 27 c CB -0.147 42.359 42.510 -0.007 0.000 2.515 27 c HN 0.016 8.098 8.230 -0.019 0.137 0.565 31 T N 5.900 120.486 114.554 0.053 0.000 3.474 31 T HA 0.036 4.428 4.350 0.070 0.000 0.270 31 T C -0.988 173.800 174.700 0.147 0.000 1.079 31 T CA 0.704 62.852 62.100 0.080 0.000 1.110 31 T CB -0.910 67.996 68.868 0.064 0.000 1.087 31 T HN -0.114 8.154 8.240 0.047 0.000 0.784 32 N N 3.376 122.171 118.700 0.160 0.000 2.966 32 N HA 0.290 5.267 4.740 0.397 0.000 0.314 32 N C -1.036 174.685 175.510 0.353 0.000 1.397 32 N CA -0.710 52.483 53.050 0.239 0.000 0.776 32 N CB 2.725 41.230 38.487 0.031 0.000 1.576 32 N HN -0.320 8.105 8.380 0.109 0.021 0.592 33 W N -0.322 120.975 121.300 -0.005 0.000 4.909 33 W HA 0.227 4.882 4.660 -0.008 0.000 0.180 33 W C 0.211 176.726 176.519 -0.006 0.000 2.269 33 W CA 0.439 57.780 57.345 -0.006 0.000 2.171 33 W CB -0.823 28.634 29.460 -0.005 0.000 1.191 33 W HN 0.023 7.962 8.180 -0.400 0.000 0.907 34 I N -2.099 118.254 120.570 -0.362 0.000 3.928 34 I HA 0.244 4.343 4.170 -0.118 0.000 0.335 34 I C -0.738 175.133 176.117 -0.409 0.000 1.325 34 I CA -0.071 61.044 61.300 -0.308 0.000 1.107 34 I CB -0.049 37.790 38.000 -0.269 0.000 1.014 34 I HN -0.538 7.023 8.210 -1.082 0.000 0.400 35 L N 2.840 123.766 121.223 -0.495 0.000 2.259 35 L HA 0.312 4.469 4.340 -0.304 0.000 0.288 35 L C -1.330 175.430 176.870 -0.184 0.000 1.051 35 L CA -1.612 53.025 54.840 -0.338 0.000 0.824 35 L CB -0.197 41.631 42.059 -0.384 0.000 1.206 35 L HN -0.587 7.218 8.230 -0.600 0.064 0.429 36 P HA 0.187 4.558 4.420 -0.081 0.000 0.278 36 P C -0.402 176.866 177.300 -0.053 0.000 1.258 36 P CA -0.566 62.484 63.100 -0.083 0.000 0.811 36 P CB 1.066 32.725 31.700 -0.068 0.000 1.063 37 G N 0.185 108.963 108.800 -0.036 0.000 4.018 37 G HA2 -0.127 3.857 3.960 0.040 0.000 0.195 37 G HA3 -0.127 3.864 3.960 0.052 0.000 0.195 37 G C -1.196 173.684 174.900 -0.033 0.000 1.019 37 G CA 0.495 45.607 45.100 0.020 0.000 0.871 37 G HN 0.391 8.649 8.290 -0.053 0.000 0.339 38 c N 2.615 121.128 118.600 -0.145 0.000 2.223 38 c HA 0.291 4.502 4.570 -0.597 0.000 0.324 38 c C 0.343 174.309 174.090 -0.207 0.000 1.196 38 c CA -1.175 54.945 56.329 -0.348 0.000 1.628 38 c CB -2.159 40.141 42.510 -0.350 0.000 2.229 38 c HN 0.219 8.389 8.230 -0.099 0.000 0.486 39 S N 6.775 122.366 115.700 -0.181 0.000 2.062 39 S HA 0.223 4.621 4.470 -0.119 0.000 0.163 39 S C -0.642 173.877 174.600 -0.135 0.000 1.612 39 S CA -0.293 57.831 58.200 -0.127 0.000 1.251 39 S CB -0.724 62.425 63.200 -0.086 0.000 1.174 39 S HN 0.346 8.537 8.310 -0.198 0.000 0.428 40 T N 0.596 115.060 114.554 -0.150 0.000 2.771 40 T HA 0.196 4.463 4.350 -0.139 0.000 0.291 40 T C 0.023 174.623 174.700 -0.166 0.000 0.954 40 T CA -0.103 61.910 62.100 -0.145 0.000 1.045 40 T CB 0.658 69.450 68.868 -0.127 0.000 0.917 40 T HN -0.242 7.904 8.240 -0.158 0.000 0.484 41 S N 3.345 118.903 115.700 -0.238 0.000 2.548 41 S HA 0.219 4.571 4.470 -0.196 0.000 0.276 41 S C -0.992 173.371 174.600 -0.395 0.000 1.129 41 S CA -0.186 57.846 58.200 -0.281 0.000 0.931 41 S CB 2.703 65.720 63.200 -0.305 0.000 1.068 41 S HN 0.222 8.369 8.310 -0.273 0.000 0.480 42 S N 3.820 119.365 115.700 -0.259 0.000 2.528 42 S HA 0.139 4.516 4.470 -0.156 0.000 0.277 42 S C 0.391 174.847 174.600 -0.241 0.000 1.297 42 S CA 0.195 58.283 58.200 -0.186 0.000 1.052 42 S CB 0.362 63.534 63.200 -0.046 0.000 0.917 42 S HN 0.256 8.457 8.310 -0.182 0.000 0.492 43 F N 3.439 123.380 119.950 -0.014 0.000 2.325 43 F HA -0.107 4.337 4.527 -0.139 0.000 0.299 43 F C 0.527 176.214 175.800 -0.187 0.000 1.090 43 F CA 1.607 59.548 58.000 -0.097 0.000 1.392 43 F CB 0.372 39.345 39.000 -0.046 0.000 1.053 43 F HN 0.481 8.823 8.300 0.071 0.000 0.521 44 F N -2.887 117.154 119.950 0.151 0.000 3.049 44 F HA 0.222 4.793 4.527 0.073 0.000 0.329 44 F C -0.509 175.318 175.800 0.044 0.000 1.208 44 F CA -1.590 56.461 58.000 0.085 0.000 0.956 44 F CB 1.006 40.059 39.000 0.088 0.000 1.469 44 F HN -0.822 7.627 8.300 0.298 0.029 0.516 45 K N 0.353 120.978 120.400 0.375 0.000 2.761 45 K HA 0.190 4.590 4.320 0.133 0.000 0.286 45 K C -0.606 176.056 176.600 0.103 0.000 1.019 45 K CA -0.116 56.269 56.287 0.164 0.000 1.070 45 K CB 0.602 33.173 32.500 0.118 0.000 1.387 45 K HN -0.138 8.407 8.250 0.492 0.000 0.509 46 I N 0.000 120.603 120.570 0.056 0.000 2.984 46 I HA 0.000 4.197 4.170 0.045 0.000 0.288 46 I CA 0.000 61.321 61.300 0.035 0.000 1.566 46 I CB 0.000 38.016 38.000 0.026 0.000 1.214 46 I HN 0.000 8.239 8.210 0.049 0.000 0.494