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 2fho_1_A DATA FIRST_RESID 378 DATA SEQUENCE GTPEQLQAWR WEREIDERNR PLSDEELDAM FPEGYKVLPP PAGYVPI 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 378 G HA2 0.000 nan 3.960 nan 0.000 0.244 378 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 378 G C 0.000 174.899 174.900 -0.001 0.000 0.946 378 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 379 T N 2.574 117.127 114.554 -0.002 0.000 2.881 379 T HA 0.227 4.575 4.350 -0.002 0.000 0.290 379 T C -2.099 172.599 174.700 -0.004 0.000 1.000 379 T CA -1.309 60.790 62.100 -0.002 0.000 0.978 379 T CB 2.663 71.531 68.868 -0.001 0.000 0.997 379 T HN -0.220 8.019 8.240 -0.002 0.000 0.443 380 P HA 0.156 4.572 4.420 -0.007 0.000 0.231 380 P C -1.382 175.913 177.300 -0.008 0.000 1.811 380 P CA -0.560 62.535 63.100 -0.007 0.000 1.051 380 P CB -0.347 31.347 31.700 -0.009 0.000 1.951 381 E N 3.831 124.028 120.200 -0.006 0.000 2.465 381 E HA -0.165 4.182 4.350 -0.005 0.000 0.260 381 E C -0.407 176.187 176.600 -0.010 0.000 0.980 381 E CA 0.762 57.159 56.400 -0.006 0.000 0.927 381 E CB 0.235 29.933 29.700 -0.002 0.000 0.934 381 E HN 0.061 8.377 8.360 -0.005 0.040 0.459 382 Q N 3.345 123.138 119.800 -0.013 0.000 2.857 382 Q HA 0.599 4.925 4.340 -0.023 0.000 0.319 382 Q C -1.222 174.763 176.000 -0.024 0.000 0.963 382 Q CA -1.090 54.699 55.803 -0.022 0.000 0.770 382 Q CB 2.149 30.869 28.738 -0.029 0.000 1.492 382 Q HN 0.332 8.596 8.270 -0.009 0.000 0.493 383 L N -4.111 117.088 121.223 -0.041 0.000 2.503 383 L HA 0.701 5.022 4.340 -0.033 0.000 0.248 383 L C -1.430 175.377 176.870 -0.104 0.000 1.126 383 L CA -1.005 53.805 54.840 -0.050 0.000 0.929 383 L CB 2.605 44.643 42.059 -0.036 0.000 1.544 383 L HN 0.322 8.521 8.230 -0.051 0.000 0.404 384 Q N -0.289 119.418 119.800 -0.155 0.000 2.544 384 Q HA 0.406 4.573 4.340 -0.289 0.000 0.291 384 Q C -1.953 173.803 176.000 -0.407 0.000 1.068 384 Q CA -0.767 54.845 55.803 -0.318 0.000 0.785 384 Q CB 3.062 31.549 28.738 -0.417 0.000 1.481 384 Q HN 0.331 8.534 8.270 -0.112 0.000 0.430 385 A N 0.417 122.872 122.820 -0.607 0.000 2.454 385 A HA 0.507 4.605 4.320 -0.370 0.000 0.302 385 A C -1.839 175.263 177.584 -0.805 0.000 1.079 385 A CA -0.401 51.324 52.037 -0.519 0.000 0.731 385 A CB 1.705 20.542 19.000 -0.271 0.000 1.299 385 A HN 0.215 7.958 8.150 -0.678 0.000 0.413 386 W N 0.140 121.315 121.300 -0.208 0.000 3.518 386 W HA 0.735 5.259 4.660 -0.226 0.000 0.331 386 W C -0.311 175.987 176.519 -0.369 0.000 1.205 386 W CA -0.391 56.770 57.345 -0.307 0.000 0.956 386 W CB 1.643 30.849 29.460 -0.424 0.000 1.645 386 W HN 0.477 8.557 8.180 -0.166 0.000 0.615 387 R N -1.535 118.851 120.500 -0.189 0.000 2.885 387 R HA 0.512 4.718 4.340 -0.223 0.000 0.260 387 R C -2.047 173.977 176.300 -0.460 0.000 1.107 387 R CA -0.635 55.319 56.100 -0.242 0.000 0.978 387 R CB 2.083 32.358 30.300 -0.042 0.000 1.227 387 R HN 0.245 8.414 8.270 -0.169 0.000 0.473 388 W N -0.845 120.498 121.300 0.073 0.000 3.033 388 W HA 0.242 4.925 4.660 0.038 0.000 0.336 388 W C -0.759 175.780 176.519 0.033 0.000 1.173 388 W CA -0.688 56.684 57.345 0.045 0.000 1.185 388 W CB 1.315 30.798 29.460 0.038 0.000 1.425 388 W HN -0.168 8.102 8.180 0.150 0.000 0.536 389 E N 1.066 121.442 120.200 0.294 0.000 3.188 389 E HA 0.134 4.563 4.350 0.131 0.000 0.262 389 E C 0.068 176.745 176.600 0.129 0.000 1.341 389 E CA -0.674 55.823 56.400 0.162 0.000 1.140 389 E CB 0.568 30.343 29.700 0.124 0.000 1.306 389 E HN 0.040 8.617 8.360 0.362 0.000 0.694 390 R N 0.322 120.870 120.500 0.080 0.000 2.774 390 R HA -0.100 4.274 4.340 0.056 0.000 0.269 390 R C 0.094 176.416 176.300 0.036 0.000 1.068 390 R CA 0.215 56.347 56.100 0.053 0.000 1.180 390 R CB 0.337 30.659 30.300 0.038 0.000 1.077 390 R HN 0.117 8.430 8.270 0.071 0.000 0.513 391 E N -0.164 120.047 120.200 0.019 0.000 2.392 391 E HA -0.064 4.275 4.350 -0.018 0.000 0.256 391 E C 0.618 177.214 176.600 -0.006 0.000 1.145 391 E CA -0.067 56.331 56.400 -0.004 0.000 0.929 391 E CB 0.541 30.237 29.700 -0.007 0.000 0.998 391 E HN 0.060 8.433 8.360 0.022 0.000 0.442 392 I N -2.205 118.354 120.570 -0.019 0.000 3.269 392 I HA 0.047 4.210 4.170 -0.011 0.000 0.287 392 I C -0.082 176.028 176.117 -0.011 0.000 1.152 392 I CA -0.359 60.931 61.300 -0.017 0.000 1.263 392 I CB 0.476 38.460 38.000 -0.028 0.000 1.439 392 I HN -0.144 8.047 8.210 -0.031 0.000 0.637 393 D N 0.247 120.642 120.400 -0.009 0.000 2.368 393 D HA -0.090 4.548 4.640 -0.004 0.000 0.240 393 D C -1.169 175.126 176.300 -0.009 0.000 1.169 393 D CA 0.495 54.491 54.000 -0.007 0.000 0.906 393 D CB 0.735 41.532 40.800 -0.005 0.000 1.187 393 D HN 0.042 8.406 8.370 -0.010 0.000 0.435 394 E N -0.193 120.003 120.200 -0.006 0.000 2.449 394 E HA 0.139 4.484 4.350 -0.008 0.000 0.278 394 E C -1.465 175.133 176.600 -0.004 0.000 1.059 394 E CA -1.032 55.364 56.400 -0.006 0.000 0.854 394 E CB 1.850 31.546 29.700 -0.007 0.000 1.465 394 E HN 0.018 8.375 8.360 -0.004 0.000 0.462 395 R N 0.096 120.593 120.500 -0.004 0.000 2.443 395 R HA 0.180 4.519 4.340 -0.002 0.000 0.287 395 R C -0.759 175.540 176.300 -0.002 0.000 1.425 395 R CA -0.749 55.349 56.100 -0.003 0.000 1.300 395 R CB -0.167 30.131 30.300 -0.003 0.000 1.129 395 R HN 0.231 8.498 8.270 -0.005 0.000 0.577 396 N N 2.087 120.787 118.700 -0.000 0.000 2.353 396 N HA -0.212 4.528 4.740 0.001 0.000 0.248 396 N C 0.447 175.957 175.510 0.001 0.000 1.240 396 N CA 0.640 53.690 53.050 0.001 0.000 0.862 396 N CB 0.486 38.975 38.487 0.002 0.000 1.086 396 N HN -0.043 8.371 8.380 -0.000 -0.034 0.453 397 R N 2.006 122.506 120.500 0.001 0.000 2.861 397 R HA -0.021 4.319 4.340 0.000 0.000 0.268 397 R C -1.386 174.916 176.300 0.002 0.000 1.027 397 R CA -0.731 55.369 56.100 0.001 0.000 1.163 397 R CB -0.823 29.478 30.300 0.001 0.000 1.060 397 R HN 0.142 8.413 8.270 0.001 0.000 0.483 398 P HA 0.116 4.537 4.420 0.003 0.000 0.293 398 P C -0.397 176.905 177.300 0.004 0.000 1.298 398 P CA -0.889 62.213 63.100 0.003 0.000 0.757 398 P CB 0.799 32.500 31.700 0.002 0.000 1.262 399 L N -0.992 120.234 121.223 0.005 0.000 2.388 399 L HA -0.094 4.252 4.340 0.010 0.000 0.252 399 L C -0.142 176.732 176.870 0.006 0.000 1.357 399 L CA -0.188 54.657 54.840 0.008 0.000 1.214 399 L CB -1.965 40.099 42.059 0.009 0.000 1.392 399 L HN 0.110 8.342 8.230 0.005 0.000 0.432 400 S N 1.870 117.572 115.700 0.004 0.000 2.661 400 S HA 0.048 4.518 4.470 0.000 0.000 0.265 400 S C 0.390 174.989 174.600 -0.000 0.000 1.225 400 S CA -0.516 57.685 58.200 0.001 0.000 0.986 400 S CB 1.162 64.361 63.200 -0.001 0.000 1.008 400 S HN -0.142 8.124 8.310 0.005 0.047 0.565 401 D N 1.289 121.685 120.400 -0.007 0.000 2.123 401 D HA -0.297 4.334 4.640 -0.016 0.000 0.196 401 D C 1.720 178.008 176.300 -0.019 0.000 0.992 401 D CA 3.041 57.031 54.000 -0.016 0.000 0.833 401 D CB -0.055 40.732 40.800 -0.022 0.000 0.954 401 D HN 0.485 8.851 8.370 -0.008 0.000 0.455 402 E N -1.995 118.197 120.200 -0.013 0.000 2.209 402 E HA -0.278 4.059 4.350 -0.020 0.000 0.196 402 E C 2.313 178.914 176.600 0.001 0.000 0.993 402 E CA 2.517 58.910 56.400 -0.011 0.000 0.819 402 E CB -0.779 28.917 29.700 -0.006 0.000 0.745 402 E HN 0.409 8.763 8.360 -0.011 0.000 0.477 403 E N -1.347 118.859 120.200 0.009 0.000 2.268 403 E HA -0.199 4.166 4.350 0.025 0.000 0.195 403 E C 2.281 178.909 176.600 0.046 0.000 0.995 403 E CA 1.358 57.773 56.400 0.025 0.000 0.836 403 E CB -0.453 29.261 29.700 0.023 0.000 0.763 403 E HN -0.589 7.639 8.360 0.006 0.136 0.491 404 L N -0.302 120.942 121.223 0.034 0.000 2.131 404 L HA -0.243 4.186 4.340 0.147 0.000 0.210 404 L C 1.112 178.027 176.870 0.074 0.000 1.092 404 L CA 2.801 57.679 54.840 0.063 0.000 0.759 404 L CB -0.064 41.974 42.059 -0.036 0.000 0.903 404 L HN -0.079 8.000 8.230 0.008 0.156 0.435 405 D N -1.155 119.251 120.400 0.009 0.000 2.117 405 D HA -0.319 4.312 4.640 -0.015 0.000 0.198 405 D C 1.863 178.216 176.300 0.088 0.000 0.982 405 D CA 3.242 57.254 54.000 0.020 0.000 0.828 405 D CB 0.024 40.820 40.800 -0.006 0.000 0.967 405 D HN -0.644 7.606 8.370 -0.009 0.115 0.464 406 A N -1.253 121.610 122.820 0.072 0.000 2.014 406 A HA -0.159 4.197 4.320 0.061 0.000 0.218 406 A C 1.103 178.736 177.584 0.082 0.000 1.163 406 A CA 2.051 54.128 52.037 0.066 0.000 0.652 406 A CB -0.070 18.956 19.000 0.042 0.000 0.808 406 A HN -0.728 7.371 8.150 0.053 0.082 0.449 407 M N -3.965 115.708 119.600 0.121 0.000 2.514 407 M HA -0.097 4.409 4.480 0.043 0.000 0.258 407 M C 0.412 176.771 176.300 0.097 0.000 1.119 407 M CA 1.407 56.768 55.300 0.102 0.000 1.111 407 M CB 0.977 33.648 32.600 0.119 0.000 1.390 407 M HN -0.606 7.626 8.290 0.141 0.142 0.475 408 F N 0.764 120.689 119.950 -0.041 0.000 2.389 408 F HA 0.183 4.642 4.527 -0.114 0.000 0.337 408 F C -1.380 174.386 175.800 -0.057 0.000 1.112 408 F CA -2.642 55.315 58.000 -0.072 0.000 1.192 408 F CB -0.003 38.967 39.000 -0.051 0.000 1.185 408 F HN -0.711 7.661 8.300 0.364 0.147 0.552 409 P HA 0.006 4.421 4.420 -0.009 0.000 0.272 409 P C -1.376 176.034 177.300 0.184 0.000 1.230 409 P CA -0.677 62.409 63.100 -0.024 0.000 0.788 409 P CB 0.998 32.602 31.700 -0.160 0.000 0.949 410 E N 0.462 120.764 120.200 0.170 0.000 2.344 410 E HA -0.195 4.253 4.350 0.164 0.000 0.270 410 E C 0.898 177.633 176.600 0.225 0.000 1.021 410 E CA 0.832 57.334 56.400 0.170 0.000 0.887 410 E CB 0.088 29.847 29.700 0.098 0.000 0.997 410 E HN 0.126 8.552 8.360 0.110 0.000 0.429 411 G N 4.127 113.025 108.800 0.163 0.000 2.130 411 G HA2 -0.243 3.722 3.960 0.008 0.000 0.216 411 G HA3 -0.243 3.711 3.960 -0.009 0.000 0.216 411 G C -0.686 174.158 174.900 -0.095 0.000 0.999 411 G CA -0.197 44.924 45.100 0.035 0.000 0.686 411 G HN 0.329 8.707 8.290 0.147 0.000 0.515 412 Y N 0.122 120.462 120.300 0.067 0.000 2.376 412 Y HA 0.045 4.637 4.550 0.069 0.000 0.326 412 Y C -0.961 174.982 175.900 0.072 0.000 0.970 412 Y CA -0.563 57.591 58.100 0.091 0.000 1.248 412 Y CB 0.776 39.337 38.460 0.168 0.000 1.117 412 Y HN -0.308 8.162 8.280 0.315 0.000 0.476 413 K N 4.300 124.756 120.400 0.092 0.000 2.154 413 K HA 0.102 4.454 4.320 0.053 0.000 0.264 413 K C -0.435 176.200 176.600 0.058 0.000 1.008 413 K CA -0.521 55.798 56.287 0.053 0.000 0.937 413 K CB 0.648 33.152 32.500 0.006 0.000 1.002 413 K HN 0.239 8.494 8.250 0.009 0.000 0.469 414 V N 4.476 124.400 119.914 0.016 0.000 2.963 414 V HA -0.027 4.078 4.120 -0.025 0.000 0.306 414 V C -0.174 175.913 176.094 -0.011 0.000 1.077 414 V CA 0.286 62.576 62.300 -0.017 0.000 1.124 414 V CB 0.680 32.475 31.823 -0.046 0.000 0.987 414 V HN 0.237 8.432 8.190 0.008 0.000 0.487 415 L N 6.704 127.915 121.223 -0.020 0.000 2.502 415 L HA 0.450 4.778 4.340 -0.020 0.000 0.247 415 L C -1.816 175.028 176.870 -0.044 0.000 1.180 415 L CA -2.163 52.664 54.840 -0.022 0.000 0.956 415 L CB -0.093 41.963 42.059 -0.006 0.000 1.282 415 L HN 0.026 8.235 8.230 -0.035 0.000 0.470 416 P HA 0.313 4.700 4.420 -0.056 0.000 0.274 416 P C -1.994 175.264 177.300 -0.071 0.000 1.246 416 P CA -1.379 61.690 63.100 -0.052 0.000 0.795 416 P CB -0.669 31.007 31.700 -0.039 0.000 1.006 417 P HA 0.161 4.459 4.420 -0.203 0.000 0.272 417 P C -1.638 175.600 177.300 -0.103 0.000 1.230 417 P CA -1.277 61.734 63.100 -0.148 0.000 0.788 417 P CB -0.656 30.951 31.700 -0.156 0.000 0.949 418 P HA -0.004 4.402 4.420 -0.024 0.000 0.271 418 P C -0.880 176.444 177.300 0.040 0.000 1.218 418 P CA -0.498 62.585 63.100 -0.029 0.000 0.780 418 P CB 0.498 32.193 31.700 -0.009 0.000 0.901 419 A N 1.649 124.494 122.820 0.042 0.000 2.477 419 A HA -0.064 4.285 4.320 0.047 0.000 0.246 419 A C 1.034 178.665 177.584 0.079 0.000 1.078 419 A CA 1.096 53.164 52.037 0.051 0.000 0.770 419 A CB -0.107 18.911 19.000 0.030 0.000 1.011 419 A HN -0.052 8.114 8.150 0.027 0.000 0.494 420 G N 2.259 111.106 108.800 0.077 0.000 2.155 420 G HA2 -0.261 3.729 3.960 0.049 0.000 0.257 420 G HA3 -0.261 3.731 3.960 0.052 0.000 0.257 420 G C -0.617 174.343 174.900 0.101 0.000 0.983 420 G CA 0.110 45.251 45.100 0.069 0.000 0.676 420 G HN 0.281 8.611 8.290 0.067 0.000 0.528 421 Y N 1.526 121.826 120.300 -0.000 0.000 2.569 421 Y HA -0.252 4.299 4.550 0.001 0.000 0.332 421 Y C -0.860 175.040 175.900 0.000 0.000 1.120 421 Y CA 1.225 59.325 58.100 0.000 0.000 1.416 421 Y CB 0.550 39.011 38.460 0.000 0.000 1.210 421 Y HN -0.723 7.659 8.280 0.237 0.041 0.528 422 V N 9.333 129.055 119.914 -0.321 0.000 2.454 422 V HA 0.308 4.361 4.120 -0.112 0.000 0.267 422 V C -1.796 174.080 176.094 -0.364 0.000 0.993 422 V CA -1.982 60.184 62.300 -0.223 0.000 0.836 422 V CB 1.250 33.005 31.823 -0.113 0.000 1.055 422 V HN 0.115 8.003 8.190 -0.504 0.000 0.452 423 P HA 0.184 4.383 4.420 -0.369 0.000 0.312 423 P C -1.739 175.487 177.300 -0.123 0.000 1.308 423 P CA -0.404 62.526 63.100 -0.284 0.000 0.743 423 P CB 0.559 32.182 31.700 -0.129 0.000 1.364 424 I N 0.000 120.527 120.570 -0.072 0.000 0.000 424 I HA 0.000 4.147 4.170 -0.038 0.000 0.000 424 I CA 0.000 61.277 61.300 -0.039 0.000 0.000 424 I CB 0.000 37.978 38.000 -0.037 0.000 0.000 424 I HN 0.000 8.173 8.210 -0.062 0.000 0.000