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 2kwx_1_B DATA FIRST_RESID 23 DATA SEQUENCE SDPLAVAASI IGILHLILWI LDRLFFKSIY RFFEHGLK 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 23 S HA 0.000 4.472 4.470 0.003 0.000 0.327 23 S C 0.000 174.602 174.600 0.003 0.000 1.055 23 S CA 0.000 58.202 58.200 0.003 0.000 1.107 23 S CB 0.000 63.202 63.200 0.003 0.000 0.593 24 D N 2.040 122.442 120.400 0.003 0.000 2.934 24 D HA 0.127 4.768 4.640 0.002 0.000 0.249 24 D C -1.733 174.570 176.300 0.004 0.000 1.293 24 D CA -0.714 53.288 54.000 0.003 0.000 0.812 24 D CB 1.086 41.888 40.800 0.003 0.000 1.439 24 D HN -0.326 8.046 8.370 0.004 0.000 0.555 25 P HA -0.200 4.223 4.420 0.005 0.000 0.217 25 P C 1.089 178.391 177.300 0.004 0.000 1.148 25 P CA 1.470 64.573 63.100 0.004 0.000 0.828 25 P CB 0.177 31.879 31.700 0.003 0.000 0.783 26 L N -2.331 118.893 121.223 0.002 0.000 2.017 26 L HA -0.245 4.096 4.340 0.000 0.000 0.208 26 L C 1.548 178.420 176.870 0.003 0.000 1.073 26 L CA 2.823 57.664 54.840 0.001 0.000 0.745 26 L CB -0.625 41.434 42.059 -0.000 0.000 0.894 26 L HN -0.154 8.050 8.230 0.002 0.027 0.432 27 A N -1.153 121.669 122.820 0.004 0.000 1.877 27 A HA -0.294 4.029 4.320 0.005 0.000 0.216 27 A C 2.337 179.926 177.584 0.008 0.000 1.186 27 A CA 3.082 55.122 52.037 0.005 0.000 0.620 27 A CB -1.049 17.955 19.000 0.005 0.000 0.822 27 A HN -0.453 7.617 8.150 0.003 0.081 0.443 28 V N -1.540 118.379 119.914 0.008 0.000 2.490 28 V HA -0.485 3.642 4.120 0.011 0.000 0.250 28 V C 1.897 177.998 176.094 0.011 0.000 1.061 28 V CA 3.720 66.026 62.300 0.010 0.000 1.064 28 V CB -1.041 30.787 31.823 0.009 0.000 0.670 28 V HN -0.203 7.990 8.190 0.006 0.000 0.461 29 A N -0.511 122.314 122.820 0.008 0.000 1.933 29 A HA -0.305 4.021 4.320 0.010 0.000 0.218 29 A C 1.772 179.362 177.584 0.009 0.000 1.175 29 A CA 3.209 55.251 52.037 0.008 0.000 0.628 29 A CB -1.028 17.974 19.000 0.003 0.000 0.814 29 A HN 0.412 8.337 8.150 0.006 0.229 0.444 30 A N -1.543 121.282 122.820 0.009 0.000 1.898 30 A HA -0.255 4.069 4.320 0.007 0.000 0.216 30 A C 2.094 179.690 177.584 0.020 0.000 1.181 30 A CA 2.932 54.975 52.037 0.011 0.000 0.620 30 A CB -0.825 18.180 19.000 0.008 0.000 0.819 30 A HN -0.100 7.926 8.150 0.007 0.129 0.442 31 S N -0.429 115.283 115.700 0.020 0.000 2.345 31 S HA -0.243 4.244 4.470 0.028 0.000 0.220 31 S C 1.911 176.530 174.600 0.032 0.000 1.031 31 S CA 2.920 61.136 58.200 0.026 0.000 0.996 31 S CB -0.297 62.916 63.200 0.021 0.000 0.882 31 S HN -0.419 7.901 8.310 0.016 0.000 0.445 32 I N 2.000 122.587 120.570 0.028 0.000 2.226 32 I HA -0.368 3.822 4.170 0.034 0.000 0.245 32 I C 1.193 177.336 176.117 0.044 0.000 1.100 32 I CA 3.421 64.740 61.300 0.033 0.000 1.374 32 I CB 0.008 38.023 38.000 0.025 0.000 1.057 32 I HN -0.110 8.114 8.210 0.023 0.000 0.413 33 I N -1.158 119.435 120.570 0.039 0.000 2.546 33 I HA -0.330 3.873 4.170 0.054 0.000 0.255 33 I C 1.475 177.643 176.117 0.085 0.000 1.163 33 I CA 2.805 64.133 61.300 0.048 0.000 1.457 33 I CB -0.307 37.703 38.000 0.016 0.000 1.092 33 I HN -0.104 8.123 8.210 0.029 0.000 0.434 34 G N 0.024 108.870 108.800 0.076 0.000 2.414 34 G HA2 -0.331 3.712 3.960 0.139 0.000 0.215 34 G HA3 -0.331 3.676 3.960 0.078 0.000 0.215 34 G C 0.981 175.952 174.900 0.118 0.000 1.188 34 G CA 2.286 47.449 45.100 0.105 0.000 0.783 34 G HN -0.261 7.944 8.290 0.054 0.117 0.537 35 I N -0.497 120.123 120.570 0.082 0.000 2.226 35 I HA -0.400 3.810 4.170 0.066 0.000 0.245 35 I C 1.138 177.305 176.117 0.082 0.000 1.100 35 I CA 3.201 64.543 61.300 0.070 0.000 1.374 35 I CB -0.286 37.744 38.000 0.050 0.000 1.057 35 I HN -0.204 8.046 8.210 0.067 0.000 0.413 36 L N 0.093 121.370 121.223 0.091 0.000 2.079 36 L HA -0.425 3.961 4.340 0.077 0.000 0.210 36 L C 1.888 178.847 176.870 0.148 0.000 1.081 36 L CA 3.423 58.322 54.840 0.099 0.000 0.752 36 L CB -0.496 41.614 42.059 0.086 0.000 0.896 36 L HN -0.082 8.198 8.230 0.083 0.000 0.433 37 H N -0.366 118.741 119.070 0.061 0.000 2.299 37 H HA -0.240 4.363 4.556 0.078 0.000 0.302 37 H C 2.154 177.562 175.328 0.133 0.000 1.078 37 H CA 3.177 59.272 56.048 0.078 0.000 1.323 37 H CB 0.081 29.873 29.762 0.050 0.000 1.381 37 H HN -0.254 7.972 8.280 0.236 0.195 0.498 38 L N -0.492 120.714 121.223 -0.027 0.000 1.994 38 L HA -0.321 3.951 4.340 -0.113 0.000 0.208 38 L C 1.884 178.780 176.870 0.042 0.000 1.071 38 L CA 3.287 58.110 54.840 -0.029 0.000 0.745 38 L CB -0.332 41.751 42.059 0.041 0.000 0.892 38 L HN -0.188 8.107 8.230 0.108 0.000 0.431 39 I N -1.663 118.930 120.570 0.038 0.000 2.226 39 I HA -0.410 3.760 4.170 -0.001 0.000 0.245 39 I C 2.017 178.145 176.117 0.017 0.000 1.100 39 I CA 3.187 64.499 61.300 0.020 0.000 1.374 39 I CB -0.849 37.168 38.000 0.029 0.000 1.057 39 I HN -0.169 8.071 8.210 0.049 0.000 0.413 40 L N -0.513 120.743 121.223 0.056 0.000 2.079 40 L HA -0.314 4.057 4.340 0.052 0.000 0.210 40 L C 1.542 178.466 176.870 0.089 0.000 1.081 40 L CA 3.265 58.149 54.840 0.073 0.000 0.752 40 L CB -0.440 41.688 42.059 0.115 0.000 0.896 40 L HN -0.332 7.834 8.230 0.069 0.105 0.433 41 W N -0.471 120.772 121.300 -0.096 0.000 2.352 41 W HA -0.444 4.168 4.660 -0.079 0.000 0.322 41 W C 1.326 177.816 176.519 -0.048 0.000 1.208 41 W CA 2.796 60.077 57.345 -0.107 0.000 1.286 41 W CB 0.144 29.468 29.460 -0.226 0.000 1.167 41 W HN -0.293 7.889 8.180 0.154 0.091 0.469 42 I N 0.396 120.509 120.570 -0.762 0.000 2.118 42 I HA -0.640 2.653 4.170 -1.463 0.000 0.241 42 I C 1.685 177.504 176.117 -0.496 0.000 1.070 42 I CA 3.964 64.748 61.300 -0.860 0.000 1.327 42 I CB 0.063 37.834 38.000 -0.382 0.000 1.034 42 I HN -0.322 7.712 8.210 -0.292 0.000 0.405 43 L N -0.764 120.317 121.223 -0.237 0.000 1.989 43 L HA -0.429 3.869 4.340 -0.069 0.000 0.211 43 L C 1.786 178.619 176.870 -0.061 0.000 1.071 43 L CA 3.025 57.812 54.840 -0.090 0.000 0.749 43 L CB -0.306 41.749 42.059 -0.007 0.000 0.890 43 L HN -0.073 8.047 8.230 -0.183 0.000 0.431 44 D N -1.864 118.485 120.400 -0.084 0.000 2.158 44 D HA -0.303 4.347 4.640 0.016 0.000 0.197 44 D C 1.497 177.763 176.300 -0.056 0.000 0.995 44 D CA 2.801 56.783 54.000 -0.030 0.000 0.846 44 D CB 0.024 40.834 40.800 0.016 0.000 0.941 44 D HN -0.321 7.887 8.370 -0.090 0.107 0.456 45 R N -3.313 117.015 120.500 -0.287 0.000 2.062 45 R HA -0.251 4.017 4.340 -0.121 0.000 0.231 45 R C -0.174 176.082 176.300 -0.073 0.000 1.136 45 R CA 2.631 58.565 56.100 -0.277 0.000 0.948 45 R CB 1.137 31.022 30.300 -0.693 0.000 0.845 45 R HN -0.482 7.381 8.270 -0.490 0.113 0.430 46 L N -3.001 118.174 121.223 -0.081 0.000 2.275 46 L HA 0.121 4.487 4.340 0.044 0.000 0.288 46 L C -1.243 175.735 176.870 0.181 0.000 1.046 46 L CA 0.105 54.960 54.840 0.024 0.000 0.805 46 L CB 0.180 42.215 42.059 -0.040 0.000 1.193 46 L HN -0.348 7.776 8.230 -0.177 0.000 0.426 47 F N 5.108 125.088 119.950 0.050 0.000 1.853 47 F HA -0.025 4.549 4.527 0.078 0.000 0.305 47 F C -1.213 174.731 175.800 0.239 0.000 1.060 47 F CA 0.870 58.935 58.000 0.109 0.000 1.226 47 F CB 2.091 41.158 39.000 0.113 0.000 1.600 47 F HN -0.006 8.423 8.300 0.216 0.000 0.480 48 F N -1.382 118.691 119.950 0.205 0.000 1.716 48 F HA 0.143 4.651 4.527 -0.032 0.000 0.254 48 F C -1.300 174.581 175.800 0.135 0.000 1.234 48 F CA 0.815 58.869 58.000 0.091 0.000 1.305 48 F CB 0.847 39.923 39.000 0.127 0.000 1.949 48 F HN -0.602 7.995 8.300 0.494 0.000 0.196 49 K N -0.731 119.838 120.400 0.281 0.000 2.625 49 K HA 0.187 4.542 4.320 0.058 0.000 0.190 49 K C 0.363 177.089 176.600 0.211 0.000 1.174 49 K CA -0.387 55.994 56.287 0.157 0.000 1.103 49 K CB 0.770 33.372 32.500 0.169 0.000 0.900 49 K HN -0.303 8.267 8.250 0.533 0.000 0.540 50 S N 2.527 118.377 115.700 0.250 0.000 2.365 50 S HA -0.290 4.219 4.470 0.065 0.000 0.225 50 S C 1.596 176.397 174.600 0.334 0.000 1.039 50 S CA 3.138 61.488 58.200 0.249 0.000 1.033 50 S CB -0.439 62.968 63.200 0.346 0.000 0.887 50 S HN 0.127 8.632 8.310 0.324 0.000 0.447 51 I N 0.172 120.913 120.570 0.285 0.000 2.118 51 I HA -0.502 3.862 4.170 0.323 0.000 0.241 51 I C 1.462 177.766 176.117 0.312 0.000 1.070 51 I CA 4.060 65.526 61.300 0.277 0.000 1.327 51 I CB -0.449 37.648 38.000 0.163 0.000 1.034 51 I HN -0.349 8.000 8.210 0.231 0.000 0.405 52 Y N -1.190 119.192 120.300 0.138 0.000 2.314 52 Y HA -0.272 4.406 4.550 0.212 0.000 0.293 52 Y C 1.313 177.314 175.900 0.170 0.000 1.129 52 Y CA 2.916 61.108 58.100 0.154 0.000 1.201 52 Y CB -0.202 38.293 38.460 0.058 0.000 0.999 52 Y HN -0.427 8.041 8.280 0.313 0.000 0.541 53 R N -0.085 120.404 120.500 -0.019 0.000 2.066 53 R HA -0.265 4.122 4.340 -0.278 -0.214 0.232 53 R C 2.737 178.893 176.300 -0.241 0.000 1.131 53 R CA 2.704 58.664 56.100 -0.233 0.000 0.955 53 R CB -0.500 29.610 30.300 -0.318 0.000 0.851 53 R HN 0.578 8.721 8.270 0.120 0.199 0.432 54 F N -1.233 118.757 119.950 0.067 0.000 2.206 54 F HA -0.237 4.353 4.527 0.105 0.000 0.298 54 F C 2.111 177.966 175.800 0.093 0.000 1.090 54 F CA 3.089 61.148 58.000 0.098 0.000 1.323 54 F CB -0.450 38.620 39.000 0.117 0.000 1.028 54 F HN 0.495 8.719 8.300 0.053 0.107 0.492 55 F N 0.141 120.178 119.950 0.146 0.000 2.134 55 F HA -0.432 4.156 4.527 0.101 0.000 0.299 55 F C 1.259 177.031 175.800 -0.047 0.000 1.097 55 F CA 3.599 61.636 58.000 0.062 0.000 1.264 55 F CB 0.522 39.568 39.000 0.076 0.000 1.001 55 F HN -0.076 8.477 8.300 0.423 0.000 0.479 56 E N -2.200 117.889 120.200 -0.185 0.000 2.112 56 E HA -0.328 3.793 4.350 -0.382 0.000 0.190 56 E C 1.504 177.971 176.600 -0.222 0.000 0.979 56 E CA 2.441 58.645 56.400 -0.326 0.000 0.814 56 E CB -0.435 28.942 29.700 -0.537 0.000 0.762 56 E HN -0.260 8.015 8.360 -0.140 0.000 0.460 57 H N 1.344 120.286 119.070 -0.214 0.000 2.319 57 H HA -0.216 4.261 4.556 -0.132 0.000 0.299 57 H C 1.762 177.025 175.328 -0.109 0.000 1.092 57 H CA 2.439 58.407 56.048 -0.134 0.000 1.302 57 H CB 0.169 29.875 29.762 -0.094 0.000 1.373 57 H HN -0.271 7.985 8.280 -0.039 0.000 0.497 58 G N -4.030 104.665 108.800 -0.175 0.000 2.443 58 G HA2 -0.227 3.566 3.960 -0.280 0.000 0.219 58 G HA3 -0.227 3.658 3.960 -0.125 0.000 0.219 58 G C 0.807 175.536 174.900 -0.286 0.000 1.131 58 G CA 0.650 45.615 45.100 -0.226 0.000 0.775 58 G HN -0.276 8.008 8.290 -0.009 0.000 0.547 59 L N 0.046 121.050 121.223 -0.365 0.000 2.727 59 L HA 0.045 4.207 4.340 -0.296 0.000 0.237 59 L C -1.023 175.702 176.870 -0.241 0.000 1.370 59 L CA -0.980 53.646 54.840 -0.356 0.000 1.248 59 L CB -1.347 40.370 42.059 -0.571 0.000 1.556 59 L HN -0.765 7.102 8.230 -0.400 0.123 0.420 60 K N 0.000 120.269 120.400 -0.218 0.000 0.000 60 K HA 0.000 4.215 4.320 -0.175 0.000 0.000 60 K CA 0.000 56.189 56.287 -0.164 0.000 0.000 60 K CB 0.000 32.434 32.500 -0.109 0.000 0.000 60 K HN 0.000 8.027 8.250 -0.239 0.079 0.000