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 3bps_1_E DATA FIRST_RESID 292 DATA SEQUENCE MGTNEcLDNN GGcSHVcNDL KIGYEcLcPD GFQLVAQRRc E 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 292 M HA 0.000 nan 4.480 nan 0.000 0.227 292 M C 0.000 176.322 176.300 0.036 0.000 1.140 292 M CA 0.000 55.325 55.300 0.041 0.000 0.988 292 M CB 0.000 32.620 32.600 0.033 0.000 1.302 293 G N 3.865 112.679 108.800 0.023 0.000 3.452 293 G HA2 0.382 4.342 3.960 0.001 0.000 0.258 293 G HA3 0.382 4.342 3.960 0.001 0.000 0.258 293 G C 0.218 175.126 174.900 0.014 0.000 1.305 293 G CA 0.878 45.989 45.100 0.018 0.000 1.514 293 G HN 0.685 nan 8.290 nan 0.000 0.593 294 T N -3.178 111.385 114.554 0.016 0.000 2.901 294 T HA 0.405 4.755 4.350 0.001 0.000 0.293 294 T C -0.622 174.079 174.700 0.001 0.000 1.084 294 T CA -1.088 61.015 62.100 0.005 0.000 1.008 294 T CB 2.101 70.970 68.868 0.001 0.000 1.170 294 T HN -0.089 nan 8.240 nan 0.000 0.509 295 N N 0.890 119.581 118.700 -0.016 0.000 2.555 295 N HA 0.167 4.907 4.740 0.001 0.000 0.244 295 N C 0.550 176.014 175.510 -0.077 0.000 1.114 295 N CA -0.188 52.842 53.050 -0.034 0.000 0.963 295 N CB 0.765 39.231 38.487 -0.034 0.000 1.276 295 N HN 0.635 nan 8.380 nan 0.000 0.510 296 E N 1.091 121.225 120.200 -0.110 0.000 2.338 296 E HA -0.074 4.276 4.350 0.001 0.000 0.197 296 E C 1.420 177.809 176.600 -0.351 0.000 1.007 296 E CA 0.796 57.047 56.400 -0.248 0.000 0.849 296 E CB -0.084 29.390 29.700 -0.375 0.000 0.774 296 E HN 0.625 nan 8.360 nan 0.000 0.506 297 c N 0.291 118.730 118.600 -0.269 0.000 2.432 297 c HA -0.017 4.554 4.570 0.001 0.000 0.282 297 c C 2.232 176.232 174.090 -0.150 0.000 1.388 297 c CA 0.169 56.364 56.329 -0.223 0.000 1.777 297 c CB -0.993 41.435 42.510 -0.136 0.000 1.882 297 c HN 0.434 nan 8.230 nan 0.000 0.520 298 L N 0.450 121.602 121.223 -0.118 0.000 2.265 298 L HA -0.072 4.268 4.340 0.001 0.000 0.215 298 L C 0.765 177.585 176.870 -0.084 0.000 1.117 298 L CA 1.023 55.813 54.840 -0.084 0.000 0.782 298 L CB -0.586 41.435 42.059 -0.063 0.000 0.914 298 L HN 0.302 nan 8.230 nan 0.000 0.441 299 D N 1.188 121.520 120.400 -0.112 0.000 2.468 299 D HA 0.033 4.673 4.640 0.001 0.000 0.218 299 D C 0.520 176.757 176.300 -0.105 0.000 1.155 299 D CA -0.116 53.825 54.000 -0.097 0.000 0.924 299 D CB -0.328 40.413 40.800 -0.098 0.000 1.029 299 D HN 0.127 nan 8.370 nan 0.000 0.515 300 N N 4.168 122.823 118.700 -0.074 0.000 2.721 300 N HA -0.354 4.387 4.740 0.001 0.000 0.249 300 N C -0.332 175.136 175.510 -0.072 0.000 1.072 300 N CA 0.662 53.676 53.050 -0.059 0.000 0.710 300 N CB -0.825 37.638 38.487 -0.041 0.000 0.993 300 N HN 0.561 nan 8.380 nan 0.000 0.547 301 N N -0.877 117.766 118.700 -0.094 0.000 2.725 301 N HA -0.196 4.544 4.740 0.001 0.000 0.249 301 N C 0.745 176.168 175.510 -0.146 0.000 1.103 301 N CA 2.398 55.386 53.050 -0.104 0.000 0.707 301 N CB -1.417 37.033 38.487 -0.061 0.000 1.043 301 N HN 0.950 nan 8.380 nan 0.000 0.553 302 G N -1.712 106.933 108.800 -0.257 0.000 2.180 302 G HA2 -0.073 3.888 3.960 0.001 0.000 0.263 302 G HA3 -0.073 3.888 3.960 0.001 0.000 0.263 302 G C 1.502 176.364 174.900 -0.063 0.000 0.989 302 G CA 1.103 45.950 45.100 -0.423 0.000 0.692 302 G HN 1.776 nan 8.290 nan 0.000 0.526 303 G N -2.423 106.362 108.800 -0.024 0.000 2.162 303 G HA2 -0.194 3.766 3.960 0.001 0.000 0.260 303 G HA3 -0.194 3.766 3.960 0.001 0.000 0.260 303 G C 0.656 175.592 174.900 0.060 0.000 0.976 303 G CA 0.692 45.812 45.100 0.033 0.000 0.655 303 G HN 1.593 nan 8.290 nan 0.000 0.533 304 c N 1.606 120.244 118.600 0.063 0.000 2.593 304 c HA 0.549 5.119 4.570 0.001 0.000 0.409 304 c C 2.276 176.394 174.090 0.046 0.000 1.304 304 c CA 0.339 56.713 56.329 0.075 0.000 2.007 304 c CB 0.942 43.502 42.510 0.083 0.000 2.614 304 c HN 0.848 nan 8.230 nan 0.000 0.585 305 S N 1.110 116.844 115.700 0.057 0.000 2.436 305 S HA -0.136 4.335 4.470 0.001 0.000 0.228 305 S C 1.245 175.899 174.600 0.089 0.000 1.014 305 S CA 1.448 59.678 58.200 0.051 0.000 0.950 305 S CB -0.245 62.977 63.200 0.038 0.000 0.784 305 S HN 0.946 nan 8.310 nan 0.000 0.504 306 H N 0.573 119.629 119.070 -0.023 0.000 2.917 306 H HA 0.580 5.136 4.556 0.001 0.000 0.247 306 H C -0.336 174.983 175.328 -0.015 0.000 1.237 306 H CA 0.703 56.729 56.048 -0.036 0.000 1.711 306 H CB 0.202 29.925 29.762 -0.065 0.000 1.466 306 H HN 0.175 nan 8.280 nan 0.000 0.560 307 V N 0.887 120.662 119.914 -0.232 0.000 2.555 307 V HA 0.301 4.422 4.120 0.001 0.000 0.302 307 V C -0.516 175.543 176.094 -0.059 0.000 1.038 307 V CA -0.769 61.382 62.300 -0.249 0.000 0.887 307 V CB 1.566 33.205 31.823 -0.307 0.000 0.991 307 V HN 0.670 nan 8.190 nan 0.000 0.434 308 c N 5.198 123.772 118.600 -0.043 0.000 2.322 308 c HA 0.621 5.191 4.570 0.001 0.000 0.324 308 c C -0.122 173.987 174.090 0.033 0.000 1.284 308 c CA -0.602 55.747 56.329 0.033 0.000 1.606 308 c CB 0.361 42.860 42.510 -0.019 0.000 2.251 308 c HN 0.916 nan 8.230 nan 0.000 0.502 309 N N 3.544 122.298 118.700 0.090 0.000 2.444 309 N HA 0.234 4.974 4.740 0.001 0.000 0.262 309 N C -0.990 174.583 175.510 0.105 0.000 0.974 309 N CA -0.061 53.029 53.050 0.067 0.000 0.933 309 N CB 1.091 39.609 38.487 0.052 0.000 1.137 309 N HN 0.786 nan 8.380 nan 0.000 0.498 310 D N 3.919 124.357 120.400 0.064 0.000 2.383 310 D HA 0.159 4.799 4.640 0.001 0.000 0.245 310 D C -0.029 176.309 176.300 0.063 0.000 1.263 310 D CA -0.083 53.959 54.000 0.071 0.000 0.936 310 D CB 0.047 40.860 40.800 0.023 0.000 1.053 310 D HN 0.454 nan 8.370 nan 0.000 0.507 311 L N 3.269 124.542 121.223 0.084 0.000 2.456 311 L HA 0.256 4.596 4.340 0.001 0.000 0.257 311 L C 2.031 178.928 176.870 0.045 0.000 1.162 311 L CA -0.646 54.226 54.840 0.052 0.000 0.808 311 L CB 0.672 42.756 42.059 0.042 0.000 1.136 311 L HN 0.336 nan 8.230 nan 0.000 0.466 312 K N 0.792 121.210 120.400 0.029 0.000 2.097 312 K HA -0.026 4.295 4.320 0.001 0.000 0.206 312 K C 0.232 176.848 176.600 0.026 0.000 1.049 312 K CA 1.189 57.490 56.287 0.024 0.000 0.933 312 K CB 0.105 32.614 32.500 0.015 0.000 0.717 312 K HN 0.352 nan 8.250 nan 0.000 0.442 313 I N 0.813 121.397 120.570 0.025 0.000 2.337 313 I HA 0.178 4.348 4.170 0.001 0.000 0.285 313 I C 0.433 176.569 176.117 0.032 0.000 1.041 313 I CA 0.287 61.601 61.300 0.023 0.000 1.199 313 I CB 1.095 39.101 38.000 0.010 0.000 1.370 313 I HN 0.450 nan 8.210 nan 0.000 0.470 314 G N 5.249 114.088 108.800 0.064 0.000 2.528 314 G HA2 -0.258 3.702 3.960 0.001 0.000 0.262 314 G HA3 -0.258 3.702 3.960 0.001 0.000 0.262 314 G C -0.703 174.319 174.900 0.203 0.000 1.200 314 G CA 0.513 45.683 45.100 0.116 0.000 0.951 314 G HN 0.958 nan 8.290 nan 0.000 0.566 315 Y N -0.803 119.496 120.300 -0.002 0.000 2.750 315 Y HA 0.761 5.312 4.550 0.000 0.000 0.335 315 Y C -0.742 175.157 175.900 -0.002 0.000 1.252 315 Y CA -0.351 57.747 58.100 -0.004 0.000 1.064 315 Y CB 0.675 39.131 38.460 -0.006 0.000 1.321 315 Y HN 1.268 nan 8.280 nan 0.000 0.451 316 E N 0.190 120.392 120.200 0.004 0.000 2.413 316 E HA 0.681 5.032 4.350 0.001 0.000 0.277 316 E C -1.795 174.861 176.600 0.092 0.000 0.958 316 E CA -1.087 55.253 56.400 -0.100 0.000 0.779 316 E CB 2.050 31.713 29.700 -0.062 0.000 1.278 316 E HN 0.728 nan 8.360 nan 0.000 0.456 317 c N 2.104 120.739 118.600 0.057 0.000 2.330 317 c HA 0.566 5.137 4.570 0.001 0.000 0.344 317 c C -0.006 174.122 174.090 0.065 0.000 1.273 317 c CA -0.521 55.865 56.329 0.094 0.000 1.879 317 c CB -0.888 41.682 42.510 0.100 0.000 2.376 317 c HN 0.490 nan 8.230 nan 0.000 0.534 318 L N 1.859 123.122 121.223 0.067 0.000 2.322 318 L HA 0.682 5.023 4.340 0.001 0.000 0.269 318 L C -0.226 176.730 176.870 0.143 0.000 1.012 318 L CA -0.348 54.540 54.840 0.081 0.000 0.815 318 L CB 1.207 43.301 42.059 0.059 0.000 1.295 318 L HN 0.626 nan 8.230 nan 0.000 0.438 319 c N 0.366 119.067 118.600 0.168 0.000 2.595 319 c HA 0.577 5.148 4.570 0.001 0.000 0.338 319 c C -2.127 172.098 174.090 0.225 0.000 1.219 319 c CA -1.177 55.273 56.329 0.203 0.000 1.811 319 c CB 1.550 44.163 42.510 0.171 0.000 2.313 319 c HN 0.514 nan 8.230 nan 0.000 0.499 320 P HA 0.128 nan 4.420 nan 0.000 0.268 320 P C -0.831 176.631 177.300 0.269 0.000 1.208 320 P CA 0.100 63.254 63.100 0.091 0.000 0.777 320 P CB 0.314 31.900 31.700 -0.190 0.000 0.875 321 D N 0.647 121.171 120.400 0.207 0.000 2.443 321 D HA 0.215 4.855 4.640 0.001 0.000 0.239 321 D C 1.438 177.837 176.300 0.164 0.000 1.136 321 D CA 0.481 54.577 54.000 0.159 0.000 0.879 321 D CB -0.302 40.555 40.800 0.095 0.000 1.195 321 D HN 0.713 nan 8.370 nan 0.000 0.443 322 G N 0.172 108.991 108.800 0.032 0.000 2.225 322 G HA2 -0.243 3.717 3.960 0.001 0.000 0.254 322 G HA3 -0.243 3.717 3.960 0.001 0.000 0.254 322 G C -0.075 174.608 174.900 -0.360 0.000 0.988 322 G CA -0.012 44.985 45.100 -0.172 0.000 0.625 322 G HN 0.453 nan 8.290 nan 0.000 0.527 323 F N 1.232 121.177 119.950 -0.007 0.000 2.507 323 F HA 0.713 5.240 4.527 0.000 0.000 0.327 323 F C 0.491 176.294 175.800 0.004 0.000 1.068 323 F CA -0.463 57.532 58.000 -0.009 0.000 0.965 323 F CB 1.810 40.794 39.000 -0.025 0.000 1.192 323 F HN 0.345 nan 8.300 nan 0.000 0.476 324 Q N 1.302 121.215 119.800 0.188 0.000 2.451 324 Q HA 0.689 5.030 4.340 0.001 0.000 0.281 324 Q C -1.669 174.392 176.000 0.102 0.000 1.099 324 Q CA -1.204 54.665 55.803 0.110 0.000 0.806 324 Q CB 2.301 31.072 28.738 0.056 0.000 1.419 324 Q HN 0.511 nan 8.270 nan 0.000 0.427 325 L N 1.024 122.291 121.223 0.072 0.000 2.461 325 L HA 0.324 4.665 4.340 0.001 0.000 0.272 325 L C -0.539 176.359 176.870 0.046 0.000 1.197 325 L CA 0.193 55.067 54.840 0.058 0.000 0.836 325 L CB 1.041 43.124 42.059 0.041 0.000 1.105 325 L HN 0.489 nan 8.230 nan 0.000 0.477 326 V N 2.235 122.174 119.914 0.042 0.000 2.686 326 V HA 0.558 4.678 4.120 0.001 0.000 0.306 326 V C 0.365 176.475 176.094 0.027 0.000 1.065 326 V CA -0.335 61.985 62.300 0.033 0.000 0.894 326 V CB 1.609 33.455 31.823 0.037 0.000 1.004 326 V HN 0.899 nan 8.190 nan 0.000 0.424 327 A N 3.916 126.748 122.820 0.020 0.000 2.798 327 A HA -0.298 4.023 4.320 0.001 0.000 0.282 327 A C 1.140 178.733 177.584 0.016 0.000 1.464 327 A CA 1.761 53.808 52.037 0.017 0.000 0.844 327 A CB -2.092 16.919 19.000 0.019 0.000 1.006 327 A HN 1.417 nan 8.150 nan 0.000 0.577 328 Q N -4.086 115.722 119.800 0.013 0.000 2.332 328 Q HA -0.350 3.990 4.340 0.001 0.000 0.222 328 Q C 1.202 177.216 176.000 0.023 0.000 0.758 328 Q CA 2.084 57.891 55.803 0.007 0.000 1.355 328 Q CB -0.768 27.960 28.738 -0.016 0.000 1.705 328 Q HN 0.928 nan 8.270 nan 0.000 0.638 329 R N -0.790 119.733 120.500 0.038 0.000 2.561 329 R HA 0.156 4.497 4.340 0.001 0.000 0.213 329 R C 0.203 176.536 176.300 0.054 0.000 0.885 329 R CA 0.235 56.369 56.100 0.056 0.000 1.002 329 R CB 0.715 31.052 30.300 0.062 0.000 1.432 329 R HN 0.161 nan 8.270 nan 0.000 0.651 330 R N 0.073 120.599 120.500 0.044 0.000 2.720 330 R HA 0.601 4.941 4.340 0.001 0.000 0.272 330 R C -0.769 175.560 176.300 0.047 0.000 0.991 330 R CA -0.656 55.468 56.100 0.040 0.000 1.010 330 R CB 1.329 31.647 30.300 0.030 0.000 1.141 330 R HN -0.142 nan 8.270 nan 0.000 0.494 331 c N 0.733 119.356 118.600 0.038 0.000 2.454 331 c HA 0.581 5.151 4.570 0.001 0.000 0.336 331 c C -0.140 174.021 174.090 0.118 0.000 1.189 331 c CA -0.311 56.058 56.329 0.067 0.000 1.877 331 c CB 1.164 43.671 42.510 -0.006 0.000 2.348 331 c HN 1.045 nan 8.230 nan 0.000 0.508 332 E N 0.000 120.343 120.200 0.238 0.000 0.000 332 E HA 0.000 4.350 4.350 0.001 0.000 0.000 332 E CA 0.000 56.562 56.400 0.270 0.000 0.000 332 E CB 0.000 29.774 29.700 0.123 0.000 0.000 332 E HN 0.000 nan 8.360 nan 0.000 0.000