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 1xrd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWRIWQLFDP RQALVGLATF LFVLALLIHF ILLSTERFNW LEGASTKPVQ DATA SEQUENCE TS 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 M HA 0.000 3.936 4.480 -0.906 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.116 55.300 -0.307 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 W N 0.582 121.849 121.300 -0.054 0.000 5.824 2 W HA -0.433 4.107 4.660 -0.201 0.000 0.365 2 W C -0.778 175.663 176.519 -0.129 0.000 1.303 2 W CA 1.083 58.324 57.345 -0.174 0.000 0.968 2 W CB -2.514 26.745 29.460 -0.334 0.000 2.397 2 W HN 0.662 8.333 8.180 -0.850 0.000 1.600 3 R N -3.527 117.024 120.500 0.084 0.000 3.722 3 R HA -0.464 3.913 4.340 0.062 0.000 0.284 3 R C -0.412 175.993 176.300 0.174 0.000 1.165 3 R CA 1.183 57.334 56.100 0.084 0.000 0.779 3 R CB -1.908 28.411 30.300 0.032 0.000 1.179 3 R HN 0.104 8.337 8.270 0.004 0.039 0.491 4 I N -5.693 115.059 120.570 0.303 0.000 6.679 4 I HA -0.468 4.036 4.170 0.557 0.000 0.126 4 I C -0.034 176.374 176.117 0.484 0.000 1.811 4 I CA 0.390 61.938 61.300 0.413 0.000 2.117 4 I CB -3.514 34.646 38.000 0.266 0.000 3.492 4 I HN 0.463 8.732 8.210 0.340 0.146 0.193 5 W N -3.174 118.204 121.300 0.130 0.000 7.079 5 W HA -0.514 4.198 4.660 0.086 0.000 0.397 5 W C -0.426 176.123 176.519 0.050 0.000 1.452 5 W CA 1.176 58.568 57.345 0.078 0.000 1.146 5 W CB -3.817 25.668 29.460 0.042 0.000 2.599 5 W HN 0.247 8.625 8.180 0.330 0.000 1.669 6 Q N -3.785 116.137 119.800 0.202 0.000 2.346 6 Q HA -0.541 3.848 4.340 0.081 0.000 0.302 6 Q C -0.775 175.266 176.000 0.069 0.000 1.196 6 Q CA 1.345 57.209 55.803 0.101 0.000 0.929 6 Q CB -1.288 27.482 28.738 0.053 0.000 1.245 6 Q HN -0.376 7.875 8.270 0.186 0.131 0.502 7 L N -3.438 117.865 121.223 0.133 0.000 2.115 7 L HA -0.064 4.282 4.340 0.009 0.000 0.200 7 L C 0.566 177.371 176.870 -0.108 0.000 1.094 7 L CA 2.158 57.051 54.840 0.088 0.000 0.769 7 L CB 0.733 42.937 42.059 0.242 0.000 0.931 7 L HN -0.073 8.258 8.230 0.217 0.029 0.455 8 F N -2.576 117.412 119.950 0.064 0.000 2.931 8 F HA 0.171 4.723 4.527 0.042 0.000 0.375 8 F C -1.216 174.615 175.800 0.053 0.000 1.243 8 F CA 0.236 58.264 58.000 0.047 0.000 1.206 8 F CB 1.413 40.431 39.000 0.031 0.000 1.643 8 F HN -0.102 8.379 8.300 0.301 0.000 0.593 9 D N 0.144 120.624 120.400 0.133 0.000 2.020 9 D HA 0.102 4.816 4.640 0.123 0.000 0.321 9 D C -1.169 175.166 176.300 0.059 0.000 1.334 9 D CA 0.873 54.939 54.000 0.110 0.000 1.243 9 D CB -0.562 40.312 40.800 0.122 0.000 2.339 9 D HN -0.208 8.190 8.370 0.047 0.000 0.357 10 P HA -0.113 4.317 4.420 0.018 0.000 0.213 10 P C 0.993 178.293 177.300 0.000 0.000 1.170 10 P CA 2.785 65.893 63.100 0.014 0.000 0.898 10 P CB -0.345 31.357 31.700 0.004 0.000 0.787 11 R N -2.741 117.745 120.500 -0.023 0.000 2.083 11 R HA -0.314 4.010 4.340 -0.025 0.000 0.237 11 R C 2.087 178.388 176.300 0.001 0.000 1.137 11 R CA 3.514 59.597 56.100 -0.028 0.000 0.951 11 R CB -1.265 28.992 30.300 -0.071 0.000 0.851 11 R HN 0.247 8.492 8.270 -0.042 0.000 0.434 12 Q N -0.039 119.776 119.800 0.024 0.000 2.135 12 Q HA -0.219 4.154 4.340 0.056 0.000 0.204 12 Q C 2.104 178.132 176.000 0.046 0.000 0.981 12 Q CA 2.488 58.325 55.803 0.056 0.000 0.856 12 Q CB -1.048 27.750 28.738 0.100 0.000 0.902 12 Q HN 0.149 8.431 8.270 0.019 0.000 0.425 13 A N -0.301 122.540 122.820 0.036 0.000 1.877 13 A HA -0.253 4.084 4.320 0.028 0.000 0.216 13 A C 2.141 179.736 177.584 0.019 0.000 1.186 13 A CA 3.041 55.093 52.037 0.026 0.000 0.620 13 A CB -0.830 18.182 19.000 0.019 0.000 0.822 13 A HN 0.165 8.131 8.150 0.035 0.205 0.443 14 L N -2.510 118.720 121.223 0.013 0.000 2.093 14 L HA -0.328 4.017 4.340 0.008 0.000 0.208 14 L C 2.386 179.266 176.870 0.017 0.000 1.085 14 L CA 3.003 57.848 54.840 0.009 0.000 0.755 14 L CB -0.318 41.739 42.059 -0.003 0.000 0.904 14 L HN -0.195 8.041 8.230 0.011 0.000 0.435 15 V N -1.877 118.050 119.914 0.022 0.000 2.667 15 V HA -0.348 3.783 4.120 0.018 0.000 0.252 15 V C 2.537 178.669 176.094 0.063 0.000 1.065 15 V CA 4.006 66.325 62.300 0.032 0.000 1.083 15 V CB -1.047 30.796 31.823 0.032 0.000 0.692 15 V HN 0.205 8.315 8.190 0.021 0.093 0.468 16 G N 0.084 108.924 108.800 0.067 0.000 2.394 16 G HA2 -0.204 3.828 3.960 0.121 0.000 0.214 16 G HA3 -0.204 3.800 3.960 0.073 0.000 0.214 16 G C 1.167 176.145 174.900 0.130 0.000 1.176 16 G CA 2.036 47.194 45.100 0.097 0.000 0.786 16 G HN -0.221 7.957 8.290 0.050 0.142 0.533 17 L N 1.975 123.242 121.223 0.074 0.000 1.976 17 L HA -0.379 3.991 4.340 0.049 0.000 0.209 17 L C 2.045 179.005 176.870 0.149 0.000 1.071 17 L CA 3.399 58.285 54.840 0.077 0.000 0.746 17 L CB -0.799 41.275 42.059 0.024 0.000 0.890 17 L HN -0.249 8.008 8.230 0.045 0.000 0.432 18 A N -2.250 120.628 122.820 0.096 0.000 1.892 18 A HA -0.388 3.985 4.320 0.090 0.000 0.218 18 A C 2.040 179.710 177.584 0.142 0.000 1.188 18 A CA 3.450 55.537 52.037 0.083 0.000 0.631 18 A CB -1.106 17.897 19.000 0.004 0.000 0.822 18 A HN -0.019 8.168 8.150 0.062 0.000 0.447 19 T N 1.469 116.108 114.554 0.142 0.000 2.821 19 T HA -0.281 4.186 4.350 0.196 0.000 0.267 19 T C 1.644 176.472 174.700 0.214 0.000 1.046 19 T CA 4.585 66.790 62.100 0.175 0.000 1.139 19 T CB -0.202 68.743 68.868 0.128 0.000 0.871 19 T HN -0.500 7.702 8.240 0.114 0.106 0.454 20 F N 3.197 123.197 119.950 0.083 0.000 2.075 20 F HA -0.330 4.233 4.527 0.060 0.000 0.297 20 F C 0.998 176.845 175.800 0.077 0.000 1.113 20 F CA 3.879 61.919 58.000 0.067 0.000 1.218 20 F CB 0.038 39.066 39.000 0.047 0.000 0.984 20 F HN -0.074 8.242 8.300 0.336 0.185 0.472 21 L N -3.048 118.400 121.223 0.375 0.000 2.027 21 L HA -0.309 4.169 4.340 0.231 0.000 0.206 21 L C 1.566 178.533 176.870 0.161 0.000 1.074 21 L CA 3.774 58.766 54.840 0.253 0.000 0.745 21 L CB -1.269 40.942 42.059 0.254 0.000 0.898 21 L HN 0.137 8.622 8.230 0.424 0.000 0.433 22 F N 0.447 120.419 119.950 0.037 0.000 2.091 22 F HA -0.399 4.140 4.527 0.021 0.000 0.299 22 F C 1.728 177.513 175.800 -0.025 0.000 1.103 22 F CA 3.495 61.502 58.000 0.011 0.000 1.228 22 F CB -0.028 38.981 39.000 0.015 0.000 0.984 22 F HN -0.229 8.286 8.300 0.358 0.000 0.477 23 V N -2.510 117.416 119.914 0.020 0.000 2.307 23 V HA -0.382 3.651 4.120 -0.145 0.000 0.245 23 V C 1.455 177.446 176.094 -0.173 0.000 1.045 23 V CA 3.544 65.780 62.300 -0.106 0.000 1.024 23 V CB -0.751 31.029 31.823 -0.072 0.000 0.651 23 V HN 0.152 8.313 8.190 0.135 0.110 0.449 24 L N 0.887 121.976 121.223 -0.223 0.000 1.944 24 L HA -0.458 3.737 4.340 -0.242 0.000 0.218 24 L C 1.876 178.653 176.870 -0.154 0.000 1.075 24 L CA 3.287 57.985 54.840 -0.236 0.000 0.767 24 L CB -1.674 40.198 42.059 -0.313 0.000 0.890 24 L HN -0.217 7.866 8.230 -0.246 0.000 0.434 25 A N -2.154 120.591 122.820 -0.126 0.000 1.978 25 A HA -0.336 3.894 4.320 -0.150 0.000 0.220 25 A C 2.361 179.877 177.584 -0.113 0.000 1.170 25 A CA 2.988 54.953 52.037 -0.120 0.000 0.636 25 A CB -0.868 18.097 19.000 -0.059 0.000 0.810 25 A HN -0.241 7.849 8.150 -0.100 0.000 0.448 26 L N -1.520 119.596 121.223 -0.179 0.000 2.017 26 L HA -0.427 3.818 4.340 -0.159 0.000 0.208 26 L C 2.495 179.351 176.870 -0.022 0.000 1.073 26 L CA 3.171 57.897 54.840 -0.189 0.000 0.745 26 L CB -0.025 41.805 42.059 -0.381 0.000 0.894 26 L HN -0.466 7.522 8.230 -0.221 0.110 0.432 27 L N -2.147 119.057 121.223 -0.031 0.000 2.083 27 L HA -0.415 4.037 4.340 0.186 0.000 0.209 27 L C 2.305 179.207 176.870 0.054 0.000 1.083 27 L CA 3.223 58.099 54.840 0.060 0.000 0.752 27 L CB -0.652 41.404 42.059 -0.006 0.000 0.899 27 L HN 0.088 8.261 8.230 -0.096 0.000 0.433 28 I N -0.514 120.040 120.570 -0.027 0.000 2.090 28 I HA -0.667 3.468 4.170 -0.057 0.000 0.236 28 I C 1.867 177.973 176.117 -0.018 0.000 1.064 28 I CA 4.878 66.136 61.300 -0.070 0.000 1.324 28 I CB -0.488 37.410 38.000 -0.171 0.000 1.044 28 I HN -0.245 7.915 8.210 -0.064 0.012 0.399 29 H N -0.463 118.613 119.070 0.010 0.000 2.387 29 H HA -0.374 4.185 4.556 0.004 0.000 0.299 29 H C 2.571 177.944 175.328 0.075 0.000 1.099 29 H CA 3.296 59.357 56.048 0.023 0.000 1.315 29 H CB 0.210 29.977 29.762 0.009 0.000 1.380 29 H HN -0.293 7.959 8.280 -0.046 0.000 0.513 30 F N 0.567 120.551 119.950 0.057 0.000 2.102 30 F HA -0.316 4.218 4.527 0.013 0.000 0.298 30 F C 1.593 177.393 175.800 0.001 0.000 1.105 30 F CA 2.755 60.760 58.000 0.008 0.000 1.239 30 F CB -0.099 38.882 39.000 -0.031 0.000 0.991 30 F HN 0.243 8.613 8.300 0.307 0.114 0.474 31 I N 0.058 120.561 120.570 -0.111 0.000 2.202 31 I HA -0.476 3.447 4.170 -0.412 0.000 0.242 31 I C 1.347 177.377 176.117 -0.144 0.000 1.091 31 I CA 3.834 65.004 61.300 -0.217 0.000 1.368 31 I CB 0.141 38.079 38.000 -0.105 0.000 1.058 31 I HN 0.146 8.279 8.210 0.056 0.111 0.410 32 L N -1.187 120.004 121.223 -0.053 0.000 2.027 32 L HA -0.242 4.080 4.340 -0.031 0.000 0.206 32 L C 1.735 178.598 176.870 -0.012 0.000 1.074 32 L CA 3.856 58.683 54.840 -0.020 0.000 0.745 32 L CB -1.427 40.640 42.059 0.013 0.000 0.898 32 L HN -0.010 8.207 8.230 -0.021 0.000 0.433 33 L N -3.100 118.129 121.223 0.011 0.000 2.017 33 L HA -0.172 4.177 4.340 0.016 0.000 0.208 33 L C 1.895 178.759 176.870 -0.010 0.000 1.073 33 L CA 3.284 58.134 54.840 0.016 0.000 0.745 33 L CB -1.274 40.819 42.059 0.057 0.000 0.894 33 L HN 0.143 8.286 8.230 0.043 0.113 0.432 34 S N -0.360 115.265 115.700 -0.125 0.000 2.343 34 S HA -0.329 4.094 4.470 -0.078 0.000 0.219 34 S C 2.248 176.825 174.600 -0.039 0.000 1.033 34 S CA 4.075 62.166 58.200 -0.181 0.000 1.014 34 S CB -0.352 62.503 63.200 -0.575 0.000 0.915 34 S HN 0.293 8.372 8.310 -0.193 0.115 0.435 35 T N 3.885 118.396 114.554 -0.071 0.000 2.788 35 T HA -0.357 4.033 4.350 0.068 0.000 0.268 35 T C 1.763 176.538 174.700 0.124 0.000 1.044 35 T CA 4.764 66.884 62.100 0.033 0.000 1.139 35 T CB -0.503 68.354 68.868 -0.018 0.000 0.867 35 T HN 0.174 8.219 8.240 -0.143 0.110 0.454 36 E N 1.780 122.023 120.200 0.071 0.000 2.017 36 E HA -0.370 4.022 4.350 0.071 0.000 0.193 36 E C 2.309 179.003 176.600 0.157 0.000 0.997 36 E CA 2.928 59.371 56.400 0.072 0.000 0.804 36 E CB 0.094 29.794 29.700 0.000 0.000 0.757 36 E HN 0.073 8.341 8.360 0.026 0.108 0.448 37 R N -1.400 119.203 120.500 0.173 0.000 2.096 37 R HA -0.257 4.346 4.340 0.439 0.000 0.235 37 R C 2.140 178.645 176.300 0.342 0.000 1.127 37 R CA 2.248 58.537 56.100 0.316 0.000 0.968 37 R CB -0.441 30.007 30.300 0.247 0.000 0.861 37 R HN -0.121 8.110 8.270 0.112 0.106 0.440 38 F N 0.920 120.936 119.950 0.110 0.000 2.014 38 F HA -0.419 4.140 4.527 0.054 0.000 0.295 38 F C 1.529 177.374 175.800 0.075 0.000 1.145 38 F CA 3.812 61.850 58.000 0.062 0.000 1.178 38 F CB 0.163 39.167 39.000 0.006 0.000 0.972 38 F HN 0.369 8.751 8.300 0.334 0.119 0.476 39 N N -1.524 117.265 118.700 0.149 0.000 2.348 39 N HA -0.380 4.277 4.740 -0.140 0.000 0.185 39 N C 2.177 177.720 175.510 0.055 0.000 1.019 39 N CA 3.013 56.082 53.050 0.031 0.000 0.880 39 N CB -0.197 38.373 38.487 0.139 0.000 0.965 39 N HN -0.297 8.306 8.380 0.371 0.000 0.437 40 W N 1.933 123.191 121.300 -0.070 0.000 2.376 40 W HA -0.249 4.383 4.660 -0.047 0.000 0.324 40 W C 1.367 177.829 176.519 -0.094 0.000 1.191 40 W CA 3.259 60.568 57.345 -0.059 0.000 1.282 40 W CB -0.490 28.953 29.460 -0.028 0.000 1.185 40 W HN -0.498 7.695 8.180 0.287 0.159 0.458 41 L N -2.540 118.492 121.223 -0.318 0.000 2.353 41 L HA -0.371 3.504 4.340 -0.776 0.000 0.220 41 L C 2.002 178.649 176.870 -0.373 0.000 1.133 41 L CA 2.235 56.763 54.840 -0.520 0.000 0.798 41 L CB 0.071 41.899 42.059 -0.385 0.000 0.922 41 L HN -0.419 7.815 8.230 0.007 0.000 0.445 42 E N -1.071 118.913 120.200 -0.359 0.000 2.031 42 E HA -0.184 3.895 4.350 -0.452 0.000 0.193 42 E C 0.252 176.705 176.600 -0.245 0.000 0.994 42 E CA 0.840 56.998 56.400 -0.402 0.000 0.800 42 E CB 0.798 30.180 29.700 -0.531 0.000 0.752 42 E HN -0.037 7.995 8.360 -0.299 0.149 0.447 43 G N -2.079 106.616 108.800 -0.174 0.000 3.436 43 G HA2 -0.333 3.573 3.960 -0.091 0.000 0.685 43 G HA3 -0.333 3.550 3.960 -0.128 0.000 0.685 43 G C -1.652 173.206 174.900 -0.071 0.000 1.039 43 G CA -0.332 44.700 45.100 -0.114 0.000 0.879 43 G HN -0.474 7.724 8.290 -0.153 0.000 0.478 44 A N 2.788 125.589 122.820 -0.032 0.000 2.881 44 A HA 0.102 4.410 4.320 -0.020 0.000 0.265 44 A C -0.411 177.176 177.584 0.004 0.000 1.297 44 A CA 0.412 52.441 52.037 -0.014 0.000 0.989 44 A CB 0.504 19.499 19.000 -0.008 0.000 1.421 44 A HN 0.088 8.227 8.150 -0.018 0.000 0.688 45 S N -1.187 114.514 115.700 0.002 0.000 3.533 45 S HA -0.244 4.230 4.470 0.005 0.000 0.287 45 S C -0.390 174.223 174.600 0.022 0.000 1.241 45 S CA 0.943 59.148 58.200 0.010 0.000 0.858 45 S CB -1.163 62.044 63.200 0.012 0.000 1.033 45 S HN 0.471 8.776 8.310 -0.007 0.000 0.619 46 T N -3.864 110.705 114.554 0.026 0.000 3.636 46 T HA 0.063 4.442 4.350 0.049 0.000 0.279 46 T C 0.165 174.892 174.700 0.045 0.000 0.977 46 T CA 0.527 62.658 62.100 0.053 0.000 1.139 46 T CB 0.444 69.369 68.868 0.096 0.000 1.147 46 T HN -0.419 7.828 8.240 0.011 0.000 0.442 47 K N 1.002 121.409 120.400 0.012 0.000 1.995 47 K HA 0.189 4.499 4.320 -0.015 0.000 0.207 47 K C -1.219 175.355 176.600 -0.043 0.000 1.041 47 K CA 1.611 57.874 56.287 -0.040 0.000 0.942 47 K CB -0.860 31.558 32.500 -0.137 0.000 0.731 47 K HN 0.281 8.535 8.250 0.006 0.000 0.439 48 P HA 0.081 4.473 4.420 -0.046 0.000 0.244 48 P C -1.391 175.896 177.300 -0.022 0.000 1.769 48 P CA -0.614 62.462 63.100 -0.041 0.000 1.102 48 P CB -1.495 30.177 31.700 -0.046 0.000 1.937 49 V N 0.735 120.639 119.914 -0.016 0.000 2.432 49 V HA 0.174 4.291 4.120 -0.005 0.000 0.275 49 V C 0.101 176.190 176.094 -0.009 0.000 1.043 49 V CA -1.492 60.804 62.300 -0.007 0.000 0.925 49 V CB 0.348 32.172 31.823 0.001 0.000 0.985 49 V HN -0.311 7.833 8.190 -0.018 0.035 0.466 50 Q N 5.710 125.506 119.800 -0.007 0.000 2.475 50 Q HA -0.378 3.958 4.340 -0.007 0.000 0.429 50 Q C -0.590 175.404 176.000 -0.011 0.000 0.915 50 Q CA 2.011 57.810 55.803 -0.008 0.000 0.986 50 Q CB -1.679 27.056 28.738 -0.005 0.000 1.760 50 Q HN 0.664 8.930 8.270 -0.006 0.000 0.998 51 T N -2.929 111.618 114.554 -0.011 0.000 3.295 51 T HA 0.320 4.660 4.350 -0.017 0.000 0.331 51 T C -1.511 173.181 174.700 -0.013 0.000 1.142 51 T CA -0.277 61.815 62.100 -0.013 0.000 1.078 51 T CB 2.360 71.221 68.868 -0.012 0.000 1.150 51 T HN -0.130 8.105 8.240 -0.009 0.000 0.465 52 S N 0.000 115.689 115.700 -0.018 0.000 2.498 52 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 52 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 52 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 52 S HN 0.000 8.297 8.310 -0.021 0.000 0.517