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 1p9c_1_A DATA FIRST_RESID 263 DATA SEQUENCE MTISQQEFGR TGLPDLSSMT EEEQIAYAMQ MSLQGAEFGQ AESAD 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 263 M HA 0.000 4.464 4.480 -0.026 0.000 0.227 263 M C 0.000 176.275 176.300 -0.042 0.000 1.140 263 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 263 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 264 T N -0.009 114.516 114.554 -0.048 0.000 2.937 264 T HA 0.468 4.767 4.350 -0.084 0.000 0.297 264 T C -1.080 173.575 174.700 -0.074 0.000 0.991 264 T CA 0.140 62.198 62.100 -0.069 0.000 0.990 264 T CB 1.173 70.002 68.868 -0.065 0.000 0.991 264 T HN 0.175 8.391 8.240 -0.040 0.000 0.440 265 I N 4.921 125.430 120.570 -0.102 0.000 5.212 265 I HA -0.074 4.041 4.170 -0.091 0.000 0.355 265 I C 0.460 176.505 176.117 -0.120 0.000 0.746 265 I CA 0.995 62.240 61.300 -0.092 0.000 1.657 265 I CB 0.457 38.428 38.000 -0.049 0.000 2.962 265 I HN -0.033 8.100 8.210 -0.129 0.000 0.945 266 S N -0.652 114.974 115.700 -0.124 0.000 4.083 266 S HA -0.464 3.942 4.470 -0.107 0.000 0.252 266 S C 0.625 175.206 174.600 -0.031 0.000 1.833 266 S CA 2.644 60.775 58.200 -0.115 0.000 4.169 266 S CB -0.809 62.254 63.200 -0.227 0.000 0.304 266 S HN 0.143 8.389 8.310 -0.107 0.000 0.456 267 Q N -2.915 116.881 119.800 -0.007 0.000 5.585 267 Q HA -0.379 3.977 4.340 0.026 0.000 0.279 267 Q C -1.830 174.198 176.000 0.047 0.000 2.184 267 Q CA 2.101 57.917 55.803 0.021 0.000 0.437 267 Q CB -0.959 27.785 28.738 0.011 0.000 0.260 267 Q HN 0.044 8.263 8.270 -0.019 0.040 0.712 268 Q N -1.558 118.275 119.800 0.055 0.000 2.552 268 Q HA 0.254 4.636 4.340 0.070 0.000 0.289 268 Q C -1.503 174.569 176.000 0.120 0.000 1.097 268 Q CA -0.504 55.342 55.803 0.072 0.000 0.812 268 Q CB 1.935 30.701 28.738 0.046 0.000 1.460 268 Q HN -0.506 7.684 8.270 0.041 0.105 0.452 269 E N -2.411 117.853 120.200 0.106 0.000 2.197 269 E HA -0.306 4.087 4.350 0.073 0.000 0.184 269 E C -1.821 174.929 176.600 0.249 0.000 1.439 269 E CA 0.956 57.429 56.400 0.121 0.000 0.688 269 E CB -1.989 27.774 29.700 0.105 0.000 1.090 269 E HN 0.656 9.060 8.360 0.074 0.000 0.341 270 F N -1.698 118.255 119.950 0.005 0.000 1.754 270 F HA -0.087 4.443 4.527 0.005 0.000 0.250 270 F C 0.244 176.048 175.800 0.008 0.000 1.263 270 F CA 1.863 59.867 58.000 0.006 0.000 1.254 270 F CB -0.126 38.877 39.000 0.006 0.000 2.053 270 F HN -0.192 8.197 8.300 0.148 0.000 0.112 271 G N -0.074 108.890 108.800 0.274 0.000 3.379 271 G HA2 -0.095 3.960 3.960 0.159 0.000 0.253 271 G HA3 -0.095 3.958 3.960 0.155 0.000 0.253 271 G C 0.499 175.452 174.900 0.088 0.000 1.262 271 G CA -0.033 45.164 45.100 0.163 0.000 0.959 271 G HN 0.033 8.500 8.290 0.294 0.000 0.524 272 R N -0.530 120.008 120.500 0.063 0.000 2.317 272 R HA -0.007 4.355 4.340 0.036 0.000 0.208 272 R C 0.971 177.278 176.300 0.012 0.000 0.914 272 R CA -0.256 55.864 56.100 0.033 0.000 1.060 272 R CB -0.790 29.527 30.300 0.027 0.000 1.015 272 R HN -0.200 7.994 8.270 0.068 0.117 0.498 273 T N -0.623 113.932 114.554 0.002 0.000 2.714 273 T HA -0.263 4.072 4.350 -0.025 0.000 0.268 273 T C 0.849 175.548 174.700 -0.000 0.000 1.036 273 T CA 2.555 64.647 62.100 -0.013 0.000 1.148 273 T CB 0.001 68.857 68.868 -0.021 0.000 0.856 273 T HN -0.426 7.758 8.240 0.007 0.061 0.462 274 G N -1.368 107.439 108.800 0.012 0.000 2.792 274 G HA2 0.035 4.000 3.960 0.008 0.000 0.201 274 G HA3 0.035 4.004 3.960 0.015 0.000 0.201 274 G C -1.577 173.336 174.900 0.022 0.000 1.570 274 G CA 0.102 45.210 45.100 0.014 0.000 0.671 274 G HN -0.028 8.260 8.290 0.021 0.015 1.060 275 L N -2.139 119.105 121.223 0.035 0.000 2.801 275 L HA 0.349 4.709 4.340 0.032 0.000 0.264 275 L C -2.358 174.551 176.870 0.064 0.000 1.086 275 L CA -2.016 52.851 54.840 0.046 0.000 0.920 275 L CB 2.242 44.335 42.059 0.057 0.000 1.529 275 L HN -0.418 7.835 8.230 0.038 0.000 0.399 276 P HA 0.010 4.480 4.420 0.084 0.000 0.313 276 P C -0.895 176.463 177.300 0.097 0.000 1.332 276 P CA -0.055 63.106 63.100 0.102 0.000 0.777 276 P CB 0.606 32.401 31.700 0.159 0.000 1.599 277 D N -1.990 118.466 120.400 0.093 0.000 2.895 277 D HA 0.188 4.867 4.640 0.064 0.000 0.258 277 D C 0.874 177.199 176.300 0.043 0.000 1.311 277 D CA -0.437 53.601 54.000 0.063 0.000 0.843 277 D CB -0.819 40.009 40.800 0.046 0.000 1.055 277 D HN 0.402 8.836 8.370 0.106 0.000 0.486 278 L N -1.372 119.885 121.223 0.057 0.000 2.450 278 L HA -0.202 4.106 4.340 -0.053 0.000 0.224 278 L C 0.628 177.494 176.870 -0.007 0.000 1.149 278 L CA 1.951 56.794 54.840 0.005 0.000 0.816 278 L CB -0.127 41.959 42.059 0.045 0.000 0.932 278 L HN -0.143 8.062 8.230 0.093 0.081 0.449 279 S N -0.727 114.982 115.700 0.014 0.000 2.547 279 S HA -0.198 4.276 4.470 0.006 0.000 0.235 279 S C 0.363 174.962 174.600 -0.001 0.000 0.980 279 S CA 2.388 60.594 58.200 0.010 0.000 0.941 279 S CB -0.248 62.966 63.200 0.022 0.000 0.763 279 S HN 0.399 8.648 8.310 0.030 0.079 0.532 280 S N 0.110 115.804 115.700 -0.010 0.000 2.727 280 S HA 0.185 4.646 4.470 -0.014 0.000 0.249 280 S C 0.576 175.155 174.600 -0.035 0.000 1.079 280 S CA 0.496 58.686 58.200 -0.016 0.000 0.912 280 S CB 1.211 64.406 63.200 -0.009 0.000 0.861 280 S HN -0.286 7.933 8.310 -0.010 0.085 0.484 281 M N 0.827 120.395 119.600 -0.053 0.000 2.349 281 M HA 0.115 4.762 4.480 -0.070 -0.209 0.266 281 M C 0.785 177.020 176.300 -0.109 0.000 1.076 281 M CA -0.067 55.181 55.300 -0.088 0.000 1.126 281 M CB 0.181 32.704 32.600 -0.129 0.000 1.392 281 M HN -0.614 7.648 8.290 -0.045 0.000 0.440 282 T N -0.661 113.834 114.554 -0.099 0.000 5.951 282 T HA -0.647 3.702 4.350 -0.086 -0.051 0.211 282 T C 1.161 175.795 174.700 -0.110 0.000 1.678 282 T CA 4.278 66.324 62.100 -0.089 0.000 1.334 282 T CB -1.148 67.690 68.868 -0.050 0.000 1.503 282 T HN -0.165 7.894 8.240 -0.081 0.132 0.582 283 E N 1.695 121.846 120.200 -0.081 0.000 2.023 283 E HA -0.374 4.068 4.350 -0.064 -0.130 0.196 283 E C 2.345 178.885 176.600 -0.101 0.000 1.003 283 E CA 2.805 59.160 56.400 -0.074 0.000 0.809 283 E CB -0.707 28.963 29.700 -0.050 0.000 0.755 283 E HN 0.375 8.696 8.360 -0.065 0.000 0.449 284 E N -1.539 118.597 120.200 -0.107 0.000 2.268 284 E HA -0.267 4.029 4.350 -0.090 0.000 0.195 284 E C 2.458 178.927 176.600 -0.218 0.000 0.995 284 E CA 2.533 58.862 56.400 -0.119 0.000 0.836 284 E CB -0.646 29.001 29.700 -0.088 0.000 0.763 284 E HN 0.079 8.385 8.360 -0.091 0.000 0.491 285 E N -0.706 119.297 120.200 -0.329 0.000 2.299 285 E HA -0.121 3.684 4.350 -0.909 0.000 0.193 285 E C 2.275 178.418 176.600 -0.762 0.000 0.998 285 E CA 1.650 57.601 56.400 -0.749 0.000 0.851 285 E CB -0.307 28.994 29.700 -0.666 0.000 0.795 285 E HN -0.548 7.423 8.360 -0.245 0.242 0.492 286 Q N -1.324 118.286 119.800 -0.316 0.000 2.376 286 Q HA -0.075 4.208 4.340 -0.096 0.000 0.206 286 Q C 2.415 178.378 176.000 -0.063 0.000 0.921 286 Q CA 2.667 58.389 55.803 -0.135 0.000 0.911 286 Q CB 0.502 29.197 28.738 -0.072 0.000 1.032 286 Q HN -0.041 7.926 8.270 -0.244 0.157 0.510 287 I N -3.995 116.524 120.570 -0.085 0.000 2.585 287 I HA -0.030 4.131 4.170 -0.015 0.000 0.254 287 I C 0.765 176.875 176.117 -0.012 0.000 1.129 287 I CA 1.911 63.188 61.300 -0.037 0.000 1.455 287 I CB -0.382 37.594 38.000 -0.041 0.000 1.111 287 I HN -0.087 7.915 8.210 -0.133 0.129 0.433 288 A N 0.607 123.404 122.820 -0.038 0.000 1.898 288 A HA -0.101 4.246 4.320 0.045 0.000 0.214 288 A C 2.026 179.745 177.584 0.226 0.000 1.183 288 A CA 2.952 55.020 52.037 0.051 0.000 0.622 288 A CB -0.660 18.350 19.000 0.017 0.000 0.824 288 A HN -0.132 7.839 8.150 -0.124 0.104 0.444 289 Y N -2.504 117.790 120.300 -0.011 0.000 2.395 289 Y HA 0.100 4.826 4.550 -0.013 -0.183 0.293 289 Y C 2.198 178.090 175.900 -0.014 0.000 1.123 289 Y CA -0.447 57.647 58.100 -0.010 0.000 1.227 289 Y CB -1.364 37.093 38.460 -0.004 0.000 1.012 289 Y HN -0.479 7.687 8.280 -0.002 0.113 0.552 290 A N 0.250 123.154 122.820 0.141 0.000 1.883 290 A HA -0.311 4.054 4.320 0.076 0.000 0.217 290 A C 1.582 179.185 177.584 0.032 0.000 1.186 290 A CA 2.867 54.946 52.037 0.070 0.000 0.624 290 A CB -0.656 18.367 19.000 0.038 0.000 0.822 290 A HN -0.509 7.498 8.150 0.111 0.210 0.444 291 M N -2.954 116.660 119.600 0.024 0.000 2.296 291 M HA -0.346 4.102 4.480 -0.053 0.000 0.265 291 M C 1.887 178.169 176.300 -0.029 0.000 1.064 291 M CA 2.116 57.405 55.300 -0.020 0.000 1.109 291 M CB -1.105 31.486 32.600 -0.014 0.000 1.396 291 M HN -0.462 7.853 8.290 0.041 0.000 0.430 292 Q N 0.623 120.433 119.800 0.017 0.000 2.014 292 Q HA -0.400 3.930 4.340 -0.017 0.000 0.207 292 Q C 2.860 178.838 176.000 -0.036 0.000 0.993 292 Q CA 3.451 59.251 55.803 -0.006 0.000 0.850 292 Q CB -0.045 28.694 28.738 0.003 0.000 0.916 292 Q HN -0.537 7.643 8.270 0.067 0.130 0.417 293 M N -2.088 117.501 119.600 -0.019 0.000 2.229 293 M HA -0.174 4.293 4.480 -0.020 0.000 0.264 293 M C 2.156 178.413 176.300 -0.071 0.000 1.063 293 M CA 3.417 58.705 55.300 -0.019 0.000 1.114 293 M CB -0.029 32.582 32.600 0.020 0.000 1.387 293 M HN -0.339 7.957 8.290 0.011 0.000 0.420 294 S N 0.100 115.722 115.700 -0.130 0.000 2.555 294 S HA -0.139 4.054 4.470 -0.462 0.000 0.230 294 S C 0.600 174.933 174.600 -0.445 0.000 0.978 294 S CA 2.627 60.616 58.200 -0.352 0.000 0.934 294 S CB 0.076 63.115 63.200 -0.267 0.000 0.766 294 S HN -0.301 7.856 8.310 -0.079 0.106 0.533 295 L N -0.934 120.151 121.223 -0.230 0.000 3.193 295 L HA 0.248 4.449 4.340 -0.231 0.000 0.305 295 L C -0.594 176.214 176.870 -0.102 0.000 1.299 295 L CA -0.840 53.894 54.840 -0.177 0.000 0.904 295 L CB 0.214 42.200 42.059 -0.122 0.000 1.331 295 L HN -0.663 7.279 8.230 -0.153 0.196 0.588 296 Q N -0.189 119.559 119.800 -0.087 0.000 2.365 296 Q HA -0.079 4.237 4.340 -0.040 0.000 0.203 296 Q C -0.761 175.226 176.000 -0.020 0.000 0.929 296 Q CA 1.163 56.943 55.803 -0.040 0.000 0.948 296 Q CB 0.176 28.904 28.738 -0.017 0.000 1.043 296 Q HN -0.509 7.691 8.270 -0.117 0.000 0.505 297 G N -0.875 107.908 108.800 -0.028 0.000 2.574 297 G HA2 -0.063 3.898 3.960 0.001 0.000 0.158 297 G HA3 -0.063 3.908 3.960 0.018 0.000 0.158 297 G C -1.611 173.282 174.900 -0.010 0.000 1.494 297 G CA 0.328 45.426 45.100 -0.003 0.000 0.742 297 G HN -0.027 8.127 8.290 -0.059 0.101 0.718 298 A N -1.532 121.282 122.820 -0.011 0.000 1.920 298 A HA -0.017 4.288 4.320 -0.025 0.000 0.204 298 A C -1.415 176.168 177.584 -0.002 0.000 1.850 298 A CA 0.896 52.927 52.037 -0.010 0.000 1.593 298 A CB -0.790 18.212 19.000 0.004 0.000 1.470 298 A HN -0.194 7.954 8.150 -0.005 0.000 0.377 299 E N -1.350 118.873 120.200 0.039 0.000 2.789 299 E HA 0.161 4.545 4.350 0.056 0.000 0.208 299 E C -0.882 175.838 176.600 0.200 0.000 0.988 299 E CA -1.248 55.200 56.400 0.080 0.000 1.092 299 E CB 0.695 30.436 29.700 0.068 0.000 1.066 299 E HN -0.085 8.304 8.360 0.048 0.000 0.465 300 F N -2.001 117.951 119.950 0.004 0.000 2.794 300 F HA -0.271 4.258 4.527 0.004 0.000 0.335 300 F C -0.537 175.264 175.800 0.003 0.000 0.653 300 F CA 0.389 58.391 58.000 0.004 0.000 1.266 300 F CB -0.725 38.278 39.000 0.004 0.000 1.666 300 F HN -0.270 8.006 8.300 0.068 0.065 0.314 301 G N -2.067 106.854 108.800 0.201 0.000 3.255 301 G HA2 -0.258 3.751 3.960 0.081 0.000 0.673 301 G HA3 -0.258 3.767 3.960 0.108 0.000 0.673 301 G C -1.343 173.599 174.900 0.071 0.000 0.995 301 G CA 0.465 45.632 45.100 0.112 0.000 0.988 301 G HN -0.185 8.133 8.290 0.163 0.071 0.540 302 Q N 1.143 120.968 119.800 0.042 0.000 2.182 302 Q HA 0.137 4.478 4.340 0.001 0.000 0.305 302 Q C 0.129 176.134 176.000 0.008 0.000 0.880 302 Q CA -0.995 54.818 55.803 0.017 0.000 1.131 302 Q CB -0.438 28.311 28.738 0.019 0.000 1.237 302 Q HN -0.055 8.241 8.270 0.043 0.000 0.447 303 A N 1.395 124.221 122.820 0.010 0.000 1.877 303 A HA -0.186 4.139 4.320 0.008 0.000 0.216 303 A C 0.065 177.648 177.584 -0.002 0.000 1.186 303 A CA 1.869 53.910 52.037 0.006 0.000 0.620 303 A CB -0.147 18.858 19.000 0.009 0.000 0.822 303 A HN 0.240 8.335 8.150 0.017 0.065 0.443 304 E N -4.229 115.965 120.200 -0.009 0.000 4.032 304 E HA 0.095 4.437 4.350 -0.013 0.000 0.202 304 E C -1.774 174.809 176.600 -0.027 0.000 1.093 304 E CA 0.424 56.815 56.400 -0.015 0.000 1.472 304 E CB 0.111 29.805 29.700 -0.011 0.000 1.197 304 E HN -0.236 8.118 8.360 -0.010 0.000 0.396 305 S N -1.167 114.511 115.700 -0.038 0.000 2.686 305 S HA 0.084 4.519 4.470 -0.058 0.000 0.223 305 S C -0.743 173.813 174.600 -0.074 0.000 0.885 305 S CA -0.072 58.090 58.200 -0.065 0.000 1.115 305 S CB 0.517 63.662 63.200 -0.092 0.000 1.459 305 S HN -0.222 8.070 8.310 -0.030 0.000 0.444 306 A N 2.272 125.064 122.820 -0.047 0.000 2.910 306 A HA 0.193 4.484 4.320 -0.050 0.000 0.316 306 A C -1.257 176.304 177.584 -0.038 0.000 1.493 306 A CA -0.369 51.644 52.037 -0.040 0.000 1.150 306 A CB -1.123 17.864 19.000 -0.020 0.000 1.159 306 A HN -0.009 8.119 8.150 -0.036 0.000 0.526 307 D N 0.000 120.369 120.400 -0.051 0.000 6.856 307 D HA 0.000 4.622 4.640 -0.030 0.000 0.175 307 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 307 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 307 D HN 0.000 8.327 8.370 -0.072 0.000 0.683