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 2gp8_1_A DATA FIRST_RESID 264 DATA SEQUENCE ITGDVSAANK DAIRKQMDAA ASKGDVETYR KLKAKLKGIR 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 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I C 0.000 176.118 176.117 0.002 0.000 1.063 264 I CA 0.000 61.301 61.300 0.001 0.000 1.566 264 I CB 0.000 38.001 38.000 0.001 0.000 1.214 265 T N 6.747 121.302 114.554 0.002 0.000 3.393 265 T HA 0.097 4.448 4.350 0.002 0.000 0.248 265 T C -0.091 174.610 174.700 0.002 0.000 0.992 265 T CA -0.388 61.714 62.100 0.002 0.000 0.929 265 T CB -0.102 68.767 68.868 0.002 0.000 1.065 265 T HN 0.182 8.423 8.240 0.001 0.000 0.597 266 G N 2.299 111.100 108.800 0.002 0.000 3.709 266 G HA2 0.026 3.987 3.960 0.002 0.000 0.272 266 G HA3 0.026 3.987 3.960 0.002 0.000 0.272 266 G C -0.864 174.037 174.900 0.002 0.000 1.259 266 G CA -0.471 44.630 45.100 0.002 0.000 1.512 266 G HN -0.106 8.075 8.290 0.002 0.110 0.625 267 D N 2.995 123.397 120.400 0.003 0.000 3.085 267 D HA 0.140 4.782 4.640 0.003 0.000 0.243 267 D C -0.128 176.174 176.300 0.004 0.000 1.232 267 D CA -1.173 52.829 54.000 0.003 0.000 0.913 267 D CB -0.820 39.982 40.800 0.004 0.000 1.108 267 D HN -0.444 7.840 8.370 0.003 0.088 0.468 268 V N 1.362 121.278 119.914 0.003 0.000 3.840 268 V HA -0.393 3.729 4.120 0.003 0.000 0.300 268 V C 1.296 177.393 176.094 0.004 0.000 1.124 268 V CA 1.254 63.556 62.300 0.004 0.000 1.229 268 V CB 0.781 32.605 31.823 0.003 0.000 1.114 268 V HN -0.714 7.393 8.190 0.003 0.084 0.491 269 S N 1.957 117.660 115.700 0.005 0.000 2.422 269 S HA -0.426 4.048 4.470 0.006 0.000 0.241 269 S C 1.696 176.299 174.600 0.006 0.000 1.076 269 S CA 3.026 61.230 58.200 0.006 0.000 1.066 269 S CB -0.640 62.563 63.200 0.005 0.000 0.890 269 S HN 0.327 8.639 8.310 0.004 0.000 0.465 270 A N 2.404 125.227 122.820 0.005 0.000 1.859 270 A HA -0.291 4.032 4.320 0.006 0.000 0.218 270 A C 1.903 179.490 177.584 0.006 0.000 1.209 270 A CA 2.754 54.794 52.037 0.006 0.000 0.639 270 A CB -1.199 17.804 19.000 0.004 0.000 0.835 270 A HN 0.189 8.318 8.150 0.005 0.024 0.450 271 A N -1.909 120.914 122.820 0.005 0.000 1.840 271 A HA -0.290 4.033 4.320 0.005 0.000 0.214 271 A C 2.013 179.601 177.584 0.007 0.000 1.198 271 A CA 2.841 54.881 52.037 0.006 0.000 0.608 271 A CB -0.860 18.143 19.000 0.004 0.000 0.839 271 A HN -0.191 7.962 8.150 0.005 0.000 0.443 272 N N -2.185 116.520 118.700 0.007 0.000 2.021 272 N HA -0.387 4.358 4.740 0.008 0.000 0.198 272 N C 2.078 177.595 175.510 0.011 0.000 1.041 272 N CA 2.947 56.002 53.050 0.009 0.000 0.862 272 N CB -0.556 37.936 38.487 0.008 0.000 1.048 272 N HN -0.479 7.904 8.380 0.006 0.000 0.427 273 K N -0.604 119.803 120.400 0.012 0.000 2.032 273 K HA -0.470 3.860 4.320 0.017 0.000 0.218 273 K C 1.730 178.340 176.600 0.017 0.000 1.054 273 K CA 3.703 59.999 56.287 0.015 0.000 0.941 273 K CB -0.140 32.368 32.500 0.013 0.000 0.720 273 K HN 0.062 8.188 8.250 0.010 0.130 0.449 274 D N -1.576 118.832 120.400 0.013 0.000 2.205 274 D HA -0.439 4.209 4.640 0.012 0.000 0.190 274 D C 1.866 178.173 176.300 0.012 0.000 1.002 274 D CA 3.759 57.766 54.000 0.011 0.000 0.848 274 D CB -0.099 40.705 40.800 0.008 0.000 0.975 274 D HN -0.727 7.650 8.370 0.011 0.000 0.449 275 A N -0.963 121.863 122.820 0.011 0.000 1.863 275 A HA -0.385 3.940 4.320 0.008 0.000 0.218 275 A C 2.200 179.793 177.584 0.016 0.000 1.233 275 A CA 3.153 55.196 52.037 0.010 0.000 0.655 275 A CB -0.676 18.329 19.000 0.010 0.000 0.839 275 A HN -0.525 7.630 8.150 0.009 0.000 0.454 276 I N -1.174 119.408 120.570 0.020 0.000 2.143 276 I HA -0.590 3.599 4.170 0.031 0.000 0.245 276 I C 2.405 178.546 176.117 0.040 0.000 1.068 276 I CA 3.952 65.270 61.300 0.031 0.000 1.326 276 I CB -0.373 37.646 38.000 0.031 0.000 1.028 276 I HN -0.332 7.889 8.210 0.018 0.000 0.412 277 R N -1.331 119.190 120.500 0.036 0.000 2.122 277 R HA -0.495 3.883 4.340 0.063 0.000 0.236 277 R C 1.815 178.127 176.300 0.019 0.000 1.129 277 R CA 4.084 60.208 56.100 0.039 0.000 0.925 277 R CB -0.464 29.852 30.300 0.027 0.000 0.850 277 R HN 0.278 8.381 8.270 0.029 0.184 0.431 278 K N -1.193 119.211 120.400 0.007 0.000 2.001 278 K HA -0.507 3.802 4.320 -0.018 0.000 0.223 278 K C 2.169 178.761 176.600 -0.013 0.000 1.055 278 K CA 3.612 59.894 56.287 -0.009 0.000 0.965 278 K CB -0.416 32.081 32.500 -0.004 0.000 0.730 278 K HN -0.433 7.823 8.250 0.009 0.000 0.449 279 Q N -1.369 118.433 119.800 0.002 0.000 2.082 279 Q HA -0.426 3.913 4.340 -0.002 0.000 0.211 279 Q C 2.672 178.676 176.000 0.007 0.000 1.002 279 Q CA 3.213 59.020 55.803 0.007 0.000 0.868 279 Q CB -0.118 28.633 28.738 0.022 0.000 0.931 279 Q HN -0.629 7.646 8.270 0.008 0.000 0.414 280 M N -0.927 118.698 119.600 0.042 0.000 2.084 280 M HA -0.556 4.041 4.480 0.195 0.000 0.259 280 M C 1.749 177.936 176.300 -0.190 0.000 1.072 280 M CA 4.871 60.226 55.300 0.092 0.000 1.107 280 M CB -0.263 32.475 32.600 0.230 0.000 1.299 280 M HN 0.274 8.599 8.290 0.051 -0.004 0.413 281 D N -1.197 119.099 120.400 -0.173 0.000 2.154 281 D HA -0.421 3.985 4.640 -0.389 0.000 0.190 281 D C 2.011 178.163 176.300 -0.246 0.000 1.003 281 D CA 3.528 57.373 54.000 -0.257 0.000 0.849 281 D CB 0.082 40.811 40.800 -0.119 0.000 0.942 281 D HN 0.078 8.303 8.370 -0.064 0.107 0.446 282 A N -0.706 122.030 122.820 -0.141 0.000 1.837 282 A HA -0.341 3.923 4.320 -0.094 0.000 0.216 282 A C 1.391 178.904 177.584 -0.119 0.000 1.210 282 A CA 2.769 54.744 52.037 -0.103 0.000 0.632 282 A CB -0.456 18.510 19.000 -0.056 0.000 0.843 282 A HN -0.122 7.967 8.150 -0.101 0.000 0.448 283 A N -2.675 120.092 122.820 -0.089 0.000 2.186 283 A HA -0.220 4.082 4.320 -0.030 0.000 0.219 283 A C 1.444 178.963 177.584 -0.109 0.000 1.159 283 A CA 2.052 54.059 52.037 -0.049 0.000 0.680 283 A CB -0.042 18.971 19.000 0.022 0.000 0.787 283 A HN -0.330 7.782 8.150 -0.064 0.000 0.467 284 A N -0.728 121.867 122.820 -0.376 0.000 1.824 284 A HA -0.129 3.845 4.320 -0.577 0.000 0.215 284 A C 1.581 178.975 177.584 -0.317 0.000 1.244 284 A CA 2.264 53.831 52.037 -0.784 0.000 0.604 284 A CB -0.040 17.882 19.000 -1.796 0.000 0.900 284 A HN 0.400 8.051 8.150 -0.383 0.269 0.455 285 S N -3.195 112.334 115.700 -0.284 0.000 2.930 285 S HA 0.005 4.423 4.470 -0.086 0.000 0.257 285 S C -0.756 173.792 174.600 -0.086 0.000 1.208 285 S CA 0.901 59.023 58.200 -0.131 0.000 1.233 285 S CB -0.709 62.420 63.200 -0.118 0.000 0.900 285 S HN -0.437 7.656 8.310 -0.361 0.000 0.472 286 K N 0.288 120.643 120.400 -0.075 0.000 2.517 286 K HA 0.105 4.400 4.320 -0.040 0.000 0.210 286 K C 0.086 176.673 176.600 -0.021 0.000 1.166 286 K CA -0.472 55.788 56.287 -0.045 0.000 1.030 286 K CB 0.993 33.462 32.500 -0.051 0.000 0.974 286 K HN -0.376 7.722 8.250 -0.084 0.102 0.585 287 G N -0.289 108.504 108.800 -0.011 0.000 2.493 287 G HA2 -0.320 3.647 3.960 0.010 0.000 0.206 287 G HA3 -0.320 3.642 3.960 0.003 0.000 0.206 287 G C -0.612 174.299 174.900 0.019 0.000 1.109 287 G CA 0.150 45.253 45.100 0.006 0.000 0.689 287 G HN -0.603 7.677 8.290 -0.017 0.000 0.516 288 D N 3.839 124.249 120.400 0.017 0.000 2.885 288 D HA 0.074 4.733 4.640 0.032 0.000 0.234 288 D C 0.178 176.518 176.300 0.067 0.000 1.129 288 D CA -0.900 53.119 54.000 0.033 0.000 0.991 288 D CB -1.525 39.288 40.800 0.022 0.000 1.137 288 D HN 0.075 8.382 8.370 0.004 0.065 0.459 289 V N 0.298 120.265 119.914 0.089 0.000 2.913 289 V HA -0.418 4.006 4.120 0.272 -0.141 0.260 289 V C 1.206 177.394 176.094 0.156 0.000 1.098 289 V CA 2.670 65.082 62.300 0.187 0.000 1.121 289 V CB 0.060 31.986 31.823 0.171 0.000 0.714 289 V HN -0.018 8.127 8.190 0.066 0.085 0.487 290 E N 0.949 121.201 120.200 0.086 0.000 2.026 290 E HA -0.454 3.918 4.350 0.036 0.000 0.206 290 E C 1.768 178.404 176.600 0.059 0.000 1.028 290 E CA 4.059 60.491 56.400 0.053 0.000 0.845 290 E CB -0.560 29.162 29.700 0.037 0.000 0.772 290 E HN 0.372 8.728 8.360 0.071 0.047 0.462 291 T N 0.755 115.351 114.554 0.071 0.000 2.665 291 T HA -0.369 4.008 4.350 0.045 0.000 0.268 291 T C 1.585 176.355 174.700 0.118 0.000 1.035 291 T CA 4.037 66.181 62.100 0.073 0.000 1.151 291 T CB -0.573 68.337 68.868 0.069 0.000 0.862 291 T HN -0.174 8.105 8.240 0.065 0.000 0.438 292 Y N 2.024 122.324 120.300 -0.000 0.000 2.014 292 Y HA -0.569 3.981 4.550 -0.000 0.000 0.272 292 Y C 1.265 177.165 175.900 -0.000 0.000 1.164 292 Y CA 2.431 60.531 58.100 -0.000 0.000 1.114 292 Y CB -0.512 37.949 38.460 -0.000 0.000 0.961 292 Y HN -0.857 7.572 8.280 0.248 -0.000 0.489 293 R N -1.844 118.511 120.500 -0.242 0.000 2.154 293 R HA -0.637 3.385 4.340 -0.531 0.000 0.236 293 R C 2.245 178.428 176.300 -0.194 0.000 1.121 293 R CA 4.523 60.431 56.100 -0.320 0.000 0.915 293 R CB -0.175 30.040 30.300 -0.142 0.000 0.856 293 R HN 0.310 8.568 8.270 -0.020 0.000 0.431 294 K N -1.412 118.935 120.400 -0.088 0.000 2.001 294 K HA -0.406 3.881 4.320 -0.054 0.000 0.223 294 K C 2.491 179.059 176.600 -0.052 0.000 1.055 294 K CA 3.363 59.619 56.287 -0.053 0.000 0.965 294 K CB -0.206 32.283 32.500 -0.018 0.000 0.730 294 K HN -0.796 7.420 8.250 -0.057 0.000 0.449 295 L N -1.575 119.634 121.223 -0.022 0.000 1.991 295 L HA -0.522 3.821 4.340 0.006 0.000 0.221 295 L C 1.660 178.510 176.870 -0.033 0.000 1.079 295 L CA 3.762 58.602 54.840 0.001 0.000 0.778 295 L CB -0.254 41.842 42.059 0.062 0.000 0.893 295 L HN -0.182 8.048 8.230 0.000 0.000 0.437 296 K N -1.409 118.930 120.400 -0.102 0.000 2.015 296 K HA -0.540 3.741 4.320 -0.064 0.000 0.220 296 K C 2.112 178.656 176.600 -0.092 0.000 1.055 296 K CA 3.393 59.597 56.287 -0.139 0.000 0.951 296 K CB -0.049 32.228 32.500 -0.372 0.000 0.725 296 K HN 0.153 8.313 8.250 -0.149 0.000 0.449 297 A N -2.286 120.472 122.820 -0.104 0.000 1.863 297 A HA -0.362 3.919 4.320 -0.066 0.000 0.218 297 A C 2.564 180.124 177.584 -0.040 0.000 1.233 297 A CA 3.112 55.110 52.037 -0.066 0.000 0.655 297 A CB -0.974 17.989 19.000 -0.062 0.000 0.839 297 A HN -0.164 7.903 8.150 -0.139 0.000 0.454 298 K N -0.699 119.682 120.400 -0.031 0.000 2.032 298 K HA -0.357 3.954 4.320 -0.015 0.000 0.218 298 K C 2.383 178.976 176.600 -0.012 0.000 1.054 298 K CA 2.926 59.203 56.287 -0.017 0.000 0.941 298 K CB -0.092 32.401 32.500 -0.010 0.000 0.720 298 K HN -0.738 7.490 8.250 -0.036 0.000 0.449 299 L N -2.861 118.357 121.223 -0.009 0.000 2.137 299 L HA -0.359 3.983 4.340 0.004 0.000 0.213 299 L C 0.135 177.002 176.870 -0.005 0.000 1.085 299 L CA 3.130 57.969 54.840 -0.000 0.000 0.760 299 L CB -0.059 42.005 42.059 0.009 0.000 0.893 299 L HN 0.014 8.237 8.230 -0.011 0.000 0.434 300 K N -3.865 116.526 120.400 -0.015 0.000 2.504 300 K HA -0.132 4.183 4.320 -0.009 0.000 0.195 300 K C 0.872 177.465 176.600 -0.011 0.000 1.036 300 K CA 1.062 57.341 56.287 -0.014 0.000 0.984 300 K CB 0.041 32.526 32.500 -0.025 0.000 0.788 300 K HN -0.160 7.933 8.250 -0.023 0.144 0.488 301 G N -1.938 106.856 108.800 -0.010 0.000 3.079 301 G HA2 0.189 4.144 3.960 -0.008 0.000 0.233 301 G HA3 0.189 4.143 3.960 -0.009 0.000 0.233 301 G C -0.483 174.414 174.900 -0.005 0.000 1.062 301 G CA -0.588 44.507 45.100 -0.008 0.000 0.809 301 G HN -0.054 8.004 8.290 -0.011 0.225 0.535 302 I N 2.595 123.163 120.570 -0.003 0.000 3.076 302 I HA -0.475 3.695 4.170 -0.000 0.000 0.287 302 I C -0.344 175.773 176.117 -0.000 0.000 1.204 302 I CA 1.099 62.399 61.300 -0.000 0.000 1.370 302 I CB -0.357 37.645 38.000 0.002 0.000 1.444 302 I HN -0.457 7.631 8.210 -0.004 0.121 0.549 303 R N 0.000 120.500 120.500 -0.000 0.000 2.786 303 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 303 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 303 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 303 R HN 0.000 8.270 8.270 -0.001 0.000 0.535