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 3f2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEYVVEKVLD RRVVKGKVEY LLKWKGFSDE DNTWEPEENL DCPDLIAEFL DATA SEQUENCE Q 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 3.989 3.960 0.048 0.000 0.244 1 G C 0.000 174.750 174.900 -0.250 0.000 0.946 1 G CA 0.000 45.028 45.100 -0.120 0.000 0.502 2 E N 0.253 120.215 120.200 -0.397 0.000 2.156 2 E HA 0.740 5.119 4.350 0.048 0.000 0.279 2 E C -1.654 174.618 176.600 -0.547 0.000 0.965 2 E CA -0.811 55.403 56.400 -0.310 0.000 0.789 2 E CB 1.245 30.862 29.700 -0.137 0.000 1.098 2 E HN 0.377 nan 8.360 nan 0.000 0.397 3 Y N 0.111 120.472 120.300 0.101 0.000 2.391 3 Y HA 0.566 5.141 4.550 0.042 0.000 0.341 3 Y C -0.245 175.828 175.900 0.288 0.000 0.965 3 Y CA -1.081 57.117 58.100 0.164 0.000 1.067 3 Y CB 2.400 40.836 38.460 -0.040 0.000 1.199 3 Y HN 0.443 nan 8.280 nan 0.000 0.450 4 V N 3.917 124.134 119.914 0.504 0.000 2.638 4 V HA 0.398 4.547 4.120 0.048 0.000 0.306 4 V C -0.648 175.612 176.094 0.277 0.000 1.052 4 V CA -1.086 61.405 62.300 0.318 0.000 0.885 4 V CB 2.075 34.002 31.823 0.174 0.000 0.999 4 V HN 0.526 nan 8.190 nan 0.000 0.424 5 V N 4.201 124.111 119.914 -0.006 0.000 2.488 5 V HA 0.205 4.354 4.120 0.048 0.000 0.277 5 V C 1.041 177.036 176.094 -0.165 0.000 1.046 5 V CA 0.207 62.303 62.300 -0.339 0.000 0.986 5 V CB 1.056 32.592 31.823 -0.478 0.000 0.989 5 V HN 1.012 nan 8.190 nan 0.000 0.475 6 E N 2.924 123.030 120.200 -0.156 0.000 2.166 6 E HA 0.143 4.522 4.350 0.048 0.000 0.192 6 E C 0.610 177.146 176.600 -0.106 0.000 0.967 6 E CA 0.413 56.767 56.400 -0.077 0.000 0.840 6 E CB 0.561 30.247 29.700 -0.023 0.000 0.795 6 E HN 0.578 nan 8.360 nan 0.000 0.470 7 K N 0.287 120.584 120.400 -0.172 0.000 2.557 7 K HA 0.244 4.593 4.320 0.048 0.000 0.261 7 K C -1.701 174.768 176.600 -0.218 0.000 0.932 7 K CA -0.419 55.779 56.287 -0.147 0.000 0.829 7 K CB 2.290 34.736 32.500 -0.091 0.000 1.358 7 K HN -0.196 nan 8.250 nan 0.000 0.430 8 V N 6.400 126.208 119.914 -0.176 0.000 2.368 8 V HA 0.159 4.307 4.120 0.048 0.000 0.266 8 V C 1.033 177.026 176.094 -0.167 0.000 1.045 8 V CA -0.184 61.974 62.300 -0.237 0.000 0.899 8 V CB 0.825 32.498 31.823 -0.250 0.000 1.006 8 V HN 0.758 nan 8.190 nan 0.000 0.470 9 L N 2.569 123.636 121.223 -0.259 0.000 2.249 9 L HA 0.340 4.709 4.340 0.048 0.000 0.207 9 L C 0.639 177.423 176.870 -0.143 0.000 1.090 9 L CA 0.867 55.613 54.840 -0.157 0.000 0.802 9 L CB 0.176 42.111 42.059 -0.207 0.000 0.947 9 L HN 0.612 nan 8.230 nan 0.000 0.453 10 D N -1.608 118.520 120.400 -0.453 0.000 2.710 10 D HA 0.326 4.995 4.640 0.048 0.000 0.276 10 D C -1.433 174.584 176.300 -0.471 0.000 1.267 10 D CA -0.588 53.200 54.000 -0.352 0.000 0.772 10 D CB 1.952 42.707 40.800 -0.075 0.000 1.299 10 D HN -0.195 nan 8.370 nan 0.000 0.421 11 R N 0.664 121.093 120.500 -0.120 0.000 2.725 11 R HA 0.718 5.087 4.340 0.048 0.000 0.277 11 R C -0.873 175.506 176.300 0.131 0.000 0.987 11 R CA -0.696 55.351 56.100 -0.088 0.000 0.901 11 R CB 1.874 32.085 30.300 -0.149 0.000 1.207 11 R HN 0.602 nan 8.270 nan 0.000 0.463 12 R N 0.978 121.479 120.500 0.003 0.000 2.808 12 R HA 0.570 4.939 4.340 0.048 0.000 0.272 12 R C -1.681 174.513 176.300 -0.176 0.000 0.995 12 R CA -0.903 55.114 56.100 -0.138 0.000 0.917 12 R CB 1.976 32.017 30.300 -0.431 0.000 1.217 12 R HN 0.224 nan 8.270 nan 0.000 0.471 13 V N 2.388 122.217 119.914 -0.142 0.000 2.349 13 V HA 0.370 4.518 4.120 0.048 0.000 0.284 13 V C -0.302 175.716 176.094 -0.127 0.000 1.014 13 V CA -0.698 61.529 62.300 -0.122 0.000 0.826 13 V CB 1.277 33.055 31.823 -0.075 0.000 1.009 13 V HN 0.627 nan 8.190 nan 0.000 0.431 14 V N 1.845 121.673 119.914 -0.142 0.000 2.487 14 V HA 0.648 4.797 4.120 0.048 0.000 0.298 14 V C 0.208 176.245 176.094 -0.096 0.000 1.028 14 V CA -1.102 61.118 62.300 -0.133 0.000 0.860 14 V CB 1.249 32.963 31.823 -0.182 0.000 0.991 14 V HN 0.810 nan 8.190 nan 0.000 0.427 15 K N 3.785 124.141 120.400 -0.074 0.000 3.071 15 K HA -0.227 4.121 4.320 0.048 0.000 0.262 15 K C 1.240 177.812 176.600 -0.048 0.000 0.977 15 K CA 0.837 57.091 56.287 -0.055 0.000 0.721 15 K CB -1.565 30.904 32.500 -0.053 0.000 1.293 15 K HN 2.043 nan 8.250 nan 0.000 0.475 16 G N -2.169 106.602 108.800 -0.048 0.000 2.212 16 G HA2 -0.398 3.591 3.960 0.048 0.000 0.266 16 G HA3 -0.398 3.591 3.960 0.048 0.000 0.266 16 G C 0.160 175.036 174.900 -0.040 0.000 0.978 16 G CA 0.849 45.926 45.100 -0.038 0.000 0.632 16 G HN 0.738 nan 8.290 nan 0.000 0.537 17 K N 0.772 121.140 120.400 -0.053 0.000 2.248 17 K HA 0.776 5.125 4.320 0.048 0.000 0.281 17 K C 0.306 176.861 176.600 -0.076 0.000 1.054 17 K CA 0.075 56.331 56.287 -0.051 0.000 0.903 17 K CB 1.522 33.995 32.500 -0.046 0.000 1.077 17 K HN 0.982 nan 8.250 nan 0.000 0.474 18 V N 3.513 123.386 119.914 -0.068 0.000 2.530 18 V HA 0.279 4.427 4.120 0.048 0.000 0.282 18 V C 0.192 176.203 176.094 -0.138 0.000 1.048 18 V CA -0.311 61.910 62.300 -0.131 0.000 0.997 18 V CB 0.616 32.365 31.823 -0.122 0.000 0.987 18 V HN 0.961 nan 8.190 nan 0.000 0.477 19 E N 3.146 123.224 120.200 -0.202 0.000 2.343 19 E HA 0.564 4.942 4.350 0.048 0.000 0.270 19 E C -1.849 174.695 176.600 -0.093 0.000 0.895 19 E CA -0.752 55.625 56.400 -0.038 0.000 0.767 19 E CB 2.674 32.425 29.700 0.084 0.000 1.248 19 E HN 0.603 nan 8.360 nan 0.000 0.440 20 Y N 0.714 121.120 120.300 0.177 0.000 2.429 20 Y HA 0.338 4.914 4.550 0.044 0.000 0.342 20 Y C -0.410 175.340 175.900 -0.250 0.000 1.004 20 Y CA -1.031 57.037 58.100 -0.053 0.000 1.075 20 Y CB 1.276 39.617 38.460 -0.199 0.000 1.214 20 Y HN 0.343 nan 8.280 nan 0.000 0.455 21 L N 4.833 125.684 121.223 -0.620 0.000 2.313 21 L HA 0.430 4.799 4.340 0.048 0.000 0.282 21 L C -1.175 175.351 176.870 -0.574 0.000 1.092 21 L CA 0.016 54.246 54.840 -1.015 0.000 0.831 21 L CB -0.137 41.026 42.059 -1.494 0.000 1.159 21 L HN 0.499 nan 8.230 nan 0.000 0.442 22 L N 4.743 125.658 121.223 -0.513 0.000 2.346 22 L HA 0.514 4.883 4.340 0.048 0.000 0.276 22 L C -0.341 176.171 176.870 -0.596 0.000 1.006 22 L CA -1.131 53.349 54.840 -0.600 0.000 0.817 22 L CB 1.642 43.191 42.059 -0.850 0.000 1.272 22 L HN 0.457 nan 8.230 nan 0.000 0.421 23 K N 2.329 122.433 120.400 -0.492 0.000 2.227 23 K HA 0.324 4.673 4.320 0.048 0.000 0.280 23 K C -1.574 174.820 176.600 -0.343 0.000 1.041 23 K CA -0.065 56.045 56.287 -0.295 0.000 0.905 23 K CB 0.548 32.956 32.500 -0.153 0.000 1.068 23 K HN 0.308 nan 8.250 nan 0.000 0.470 24 W N 3.984 125.286 121.300 0.003 0.000 2.469 24 W HA 0.386 5.060 4.660 0.024 0.000 0.320 24 W C 0.223 176.863 176.519 0.202 0.000 1.086 24 W CA -0.847 56.535 57.345 0.063 0.000 1.211 24 W CB 1.008 30.423 29.460 -0.075 0.000 1.298 24 W HN 0.408 nan 8.180 nan 0.000 0.525 25 K N 1.826 122.490 120.400 0.440 0.000 2.447 25 K HA 0.259 4.607 4.320 0.048 0.000 0.281 25 K C 1.076 177.918 176.600 0.403 0.000 1.031 25 K CA 1.304 57.784 56.287 0.321 0.000 1.019 25 K CB 0.017 32.649 32.500 0.220 0.000 0.918 25 K HN 0.856 nan 8.250 nan 0.000 0.476 26 G N 3.509 112.436 108.800 0.212 0.000 2.143 26 G HA2 -0.268 3.721 3.960 0.048 0.000 0.249 26 G HA3 -0.268 3.721 3.960 0.048 0.000 0.249 26 G C -0.346 174.429 174.900 -0.207 0.000 0.981 26 G CA 0.070 45.168 45.100 -0.003 0.000 0.665 26 G HN 0.530 nan 8.290 nan 0.000 0.528 27 F N 0.241 120.265 119.950 0.122 0.000 2.598 27 F HA 0.759 5.298 4.527 0.020 0.000 0.327 27 F C 0.826 176.682 175.800 0.093 0.000 1.057 27 F CA -0.372 57.696 58.000 0.113 0.000 0.957 27 F CB 1.882 40.978 39.000 0.159 0.000 1.278 27 F HN 0.083 nan 8.300 nan 0.000 0.484 28 S N 0.437 116.291 115.700 0.258 0.000 2.593 28 S HA 0.028 4.527 4.470 0.048 0.000 0.269 28 S C 0.929 175.627 174.600 0.164 0.000 1.334 28 S CA -0.549 57.745 58.200 0.158 0.000 1.015 28 S CB 0.425 63.697 63.200 0.120 0.000 0.912 28 S HN 0.670 nan 8.310 nan 0.000 0.541 29 D N 2.474 122.934 120.400 0.101 0.000 2.182 29 D HA -0.104 4.565 4.640 0.048 0.000 0.201 29 D C 2.134 178.474 176.300 0.067 0.000 0.986 29 D CA 1.558 55.600 54.000 0.070 0.000 0.847 29 D CB -0.399 40.426 40.800 0.042 0.000 0.942 29 D HN 0.873 nan 8.370 nan 0.000 0.467 30 E N 1.518 121.763 120.200 0.075 0.000 2.267 30 E HA -0.184 4.195 4.350 0.048 0.000 0.197 30 E C 1.293 177.943 176.600 0.084 0.000 0.998 30 E CA 1.215 57.657 56.400 0.071 0.000 0.830 30 E CB -0.388 29.352 29.700 0.067 0.000 0.751 30 E HN 0.200 nan 8.360 nan 0.000 0.491 31 D N 0.249 120.721 120.400 0.120 0.000 2.427 31 D HA 0.089 4.758 4.640 0.048 0.000 0.224 31 D C -0.438 175.942 176.300 0.134 0.000 1.157 31 D CA -0.394 53.678 54.000 0.119 0.000 0.828 31 D CB -0.201 40.701 40.800 0.171 0.000 0.974 31 D HN 0.195 nan 8.370 nan 0.000 0.498 32 N N 1.180 119.939 118.700 0.099 0.000 2.407 32 N HA 0.036 4.804 4.740 0.048 0.000 0.250 32 N C 0.457 175.982 175.510 0.025 0.000 1.236 32 N CA 0.616 53.689 53.050 0.038 0.000 0.879 32 N CB 0.660 39.086 38.487 -0.102 0.000 1.088 32 N HN 0.091 nan 8.380 nan 0.000 0.450 33 T N -2.257 112.327 114.554 0.050 0.000 2.893 33 T HA 0.517 4.896 4.350 0.048 0.000 0.291 33 T C -0.800 173.868 174.700 -0.054 0.000 1.028 33 T CA -0.885 61.261 62.100 0.076 0.000 0.995 33 T CB 0.736 69.734 68.868 0.217 0.000 1.051 33 T HN 0.360 nan 8.240 nan 0.000 0.470 34 W N 1.700 123.025 121.300 0.042 0.000 2.322 34 W HA 0.518 5.213 4.660 0.060 0.000 0.307 34 W C 0.422 176.961 176.519 0.035 0.000 1.220 34 W CA -0.359 56.994 57.345 0.013 0.000 1.210 34 W CB 0.843 30.296 29.460 -0.013 0.000 1.223 34 W HN 0.506 nan 8.180 nan 0.000 0.511 35 E N 4.226 124.591 120.200 0.275 0.000 2.222 35 E HA 0.348 4.726 4.350 0.048 0.000 0.267 35 E C -2.397 174.317 176.600 0.190 0.000 0.884 35 E CA -2.426 54.096 56.400 0.203 0.000 0.764 35 E CB 1.511 31.319 29.700 0.180 0.000 1.169 35 E HN -0.001 nan 8.360 nan 0.000 0.413 36 P HA -0.015 nan 4.420 nan 0.000 0.268 36 P C 0.780 178.171 177.300 0.152 0.000 1.205 36 P CA 0.168 63.334 63.100 0.109 0.000 0.771 36 P CB 0.551 32.293 31.700 0.070 0.000 0.858 37 E N 1.922 122.225 120.200 0.173 0.000 2.204 37 E HA -0.263 4.116 4.350 0.048 0.000 0.195 37 E C 1.797 178.484 176.600 0.145 0.000 0.990 37 E CA 1.496 58.048 56.400 0.254 0.000 0.821 37 E CB -0.820 29.064 29.700 0.307 0.000 0.750 37 E HN 0.427 nan 8.360 nan 0.000 0.477 38 E N 2.761 123.020 120.200 0.098 0.000 2.136 38 E HA -0.295 4.084 4.350 0.048 0.000 0.202 38 E C 1.600 178.236 176.600 0.060 0.000 1.019 38 E CA 2.088 58.529 56.400 0.068 0.000 0.819 38 E CB -1.326 28.405 29.700 0.051 0.000 0.739 38 E HN 0.784 nan 8.360 nan 0.000 0.458 39 N N -0.753 117.986 118.700 0.065 0.000 2.373 39 N HA 0.184 4.952 4.740 0.048 0.000 0.181 39 N C 1.216 176.755 175.510 0.048 0.000 1.082 39 N CA 0.774 53.858 53.050 0.056 0.000 0.885 39 N CB -0.024 38.501 38.487 0.062 0.000 0.977 39 N HN 0.538 nan 8.380 nan 0.000 0.462 40 L N 1.738 122.987 121.223 0.044 0.000 2.382 40 L HA 0.388 4.756 4.340 0.048 0.000 0.259 40 L C 0.768 177.611 176.870 -0.045 0.000 1.291 40 L CA 0.745 55.576 54.840 -0.016 0.000 1.176 40 L CB -1.889 40.134 42.059 -0.060 0.000 1.373 40 L HN 0.372 nan 8.230 nan 0.000 0.426 41 D N 0.787 121.175 120.400 -0.019 0.000 2.713 41 D HA 0.426 5.094 4.640 0.048 0.000 0.229 41 D C 0.137 176.415 176.300 -0.037 0.000 1.136 41 D CA 0.382 54.371 54.000 -0.018 0.000 1.010 41 D CB 0.012 40.814 40.800 0.004 0.000 1.084 41 D HN 0.841 nan 8.370 nan 0.000 0.495 42 C N 2.612 121.868 119.300 -0.074 0.000 3.418 42 C HA 0.377 4.866 4.460 0.048 0.000 0.238 42 C C -1.201 173.733 174.990 -0.093 0.000 1.205 42 C CA -1.044 57.922 59.018 -0.087 0.000 1.376 42 C CB 1.034 28.697 27.740 -0.129 0.000 1.826 42 C HN 0.527 nan 8.230 nan 0.000 0.513 43 P HA -0.045 nan 4.420 nan 0.000 0.217 43 P C 1.091 178.367 177.300 -0.040 0.000 1.151 43 P CA 2.239 65.312 63.100 -0.045 0.000 0.828 43 P CB 0.352 32.037 31.700 -0.025 0.000 0.788 44 D N 0.566 120.944 120.400 -0.038 0.000 2.117 44 D HA -0.070 4.598 4.640 0.048 0.000 0.198 44 D C 2.277 178.556 176.300 -0.035 0.000 0.982 44 D CA 1.009 54.992 54.000 -0.029 0.000 0.828 44 D CB -1.064 39.721 40.800 -0.025 0.000 0.967 44 D HN 0.121 nan 8.370 nan 0.000 0.464 45 L N -0.373 120.814 121.223 -0.059 0.000 2.056 45 L HA -0.008 4.360 4.340 0.048 0.000 0.207 45 L C 2.829 179.664 176.870 -0.059 0.000 1.078 45 L CA 0.824 55.619 54.840 -0.075 0.000 0.749 45 L CB -0.245 41.737 42.059 -0.128 0.000 0.901 45 L HN 0.282 nan 8.230 nan 0.000 0.433 46 I N -0.403 120.115 120.570 -0.088 0.000 2.233 46 I HA -0.245 3.954 4.170 0.048 0.000 0.243 46 I C 2.810 178.972 176.117 0.074 0.000 1.093 46 I CA 1.032 62.302 61.300 -0.051 0.000 1.380 46 I CB -0.448 37.461 38.000 -0.152 0.000 1.067 46 I HN 0.178 nan 8.210 nan 0.000 0.413 47 A N 0.932 123.764 122.820 0.020 0.000 1.892 47 A HA -0.326 4.022 4.320 0.048 0.000 0.218 47 A C 2.423 180.011 177.584 0.006 0.000 1.188 47 A CA 2.691 54.735 52.037 0.011 0.000 0.631 47 A CB -1.288 17.710 19.000 -0.004 0.000 0.822 47 A HN 0.463 nan 8.150 nan 0.000 0.447 48 E N -0.954 119.255 120.200 0.015 0.000 2.065 48 E HA -0.302 4.076 4.350 0.048 0.000 0.201 48 E C 1.904 178.527 176.600 0.038 0.000 1.016 48 E CA 1.944 58.355 56.400 0.019 0.000 0.818 48 E CB -1.103 28.609 29.700 0.020 0.000 0.749 48 E HN 0.909 nan 8.360 nan 0.000 0.453 49 F N 1.071 121.001 119.950 -0.034 0.000 2.084 49 F HA 0.001 4.558 4.527 0.048 0.000 0.296 49 F C 2.329 178.139 175.800 0.016 0.000 1.111 49 F CA 1.800 59.795 58.000 -0.007 0.000 1.224 49 F CB -0.398 38.604 39.000 0.003 0.000 0.991 49 F HN 0.160 nan 8.300 nan 0.000 0.471 50 L N 0.552 121.603 121.223 -0.287 0.000 2.043 50 L HA -0.213 4.156 4.340 0.048 0.000 0.212 50 L C 2.254 178.975 176.870 -0.248 0.000 1.075 50 L CA 1.306 55.960 54.840 -0.310 0.000 0.752 50 L CB -2.093 39.913 42.059 -0.087 0.000 0.891 50 L HN 0.447 nan 8.230 nan 0.000 0.432 51 Q N 0.000 119.709 119.800 -0.151 0.000 2.315 51 Q HA 0.000 4.369 4.340 0.048 0.000 0.214 51 Q CA 0.000 55.739 55.803 -0.106 0.000 1.022 51 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 51 Q HN 0.000 nan 8.270 nan 0.000 0.481