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 2jwg_1_A DATA FIRST_RESID 382 DATA SEQUENCE GKSPEAEcNK ITEEPKcSEE KIcSWHKEVK AGEKNcQFNS TKASKS 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 382 G HA2 0.000 nan 3.960 nan 0.000 0.244 382 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 382 G C 0.000 174.889 174.900 -0.018 0.000 0.946 382 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 383 K N 0.073 120.457 120.400 -0.026 0.000 2.660 383 K HA 0.386 4.685 4.320 -0.035 0.000 0.262 383 K C -0.344 176.217 176.600 -0.066 0.000 0.981 383 K CA -1.484 54.780 56.287 -0.040 0.000 1.532 383 K CB 1.063 33.541 32.500 -0.037 0.000 2.490 383 K HN 0.364 8.999 8.250 -0.023 -0.399 0.886 384 S N 1.625 117.271 115.700 -0.090 0.000 2.537 384 S HA 0.096 4.464 4.470 -0.171 0.000 0.286 384 S C -0.341 174.144 174.600 -0.193 0.000 1.299 384 S CA -0.487 57.618 58.200 -0.158 0.000 1.067 384 S CB -0.339 62.765 63.200 -0.160 0.000 0.864 384 S HN -0.025 8.240 8.310 -0.075 0.000 0.494 385 P HA -0.236 4.135 4.420 -0.082 0.000 0.217 385 P C 1.350 178.530 177.300 -0.198 0.000 1.148 385 P CA 2.527 65.479 63.100 -0.246 0.000 0.828 385 P CB 0.275 31.752 31.700 -0.372 0.000 0.783 386 E N -2.136 117.822 120.200 -0.402 0.000 2.038 386 E HA -0.444 3.985 4.350 0.131 0.000 0.195 386 E C 2.043 178.632 176.600 -0.019 0.000 1.000 386 E CA 3.734 60.074 56.400 -0.100 0.000 0.803 386 E CB -0.510 29.117 29.700 -0.120 0.000 0.750 386 E HN 0.540 8.490 8.360 -0.650 0.020 0.448 387 A N -1.190 121.594 122.820 -0.061 0.000 1.933 387 A HA -0.222 4.249 4.320 -0.012 -0.158 0.218 387 A C 2.418 180.001 177.584 -0.002 0.000 1.175 387 A CA 2.817 54.839 52.037 -0.026 0.000 0.628 387 A CB -0.890 18.087 19.000 -0.039 0.000 0.814 387 A HN -0.553 7.528 8.150 -0.115 0.000 0.444 388 E N -1.840 118.355 120.200 -0.007 0.000 2.038 388 E HA -0.310 4.050 4.350 0.016 0.000 0.195 388 E C 2.744 179.377 176.600 0.055 0.000 1.000 388 E CA 2.651 59.064 56.400 0.020 0.000 0.803 388 E CB -0.363 29.348 29.700 0.018 0.000 0.750 388 E HN -0.161 8.080 8.360 -0.040 0.095 0.448 389 c N -0.997 117.654 118.600 0.085 0.000 2.429 389 c HA -0.183 4.460 4.570 0.121 0.000 0.277 389 c C 2.374 176.527 174.090 0.104 0.000 1.262 389 c CA 2.958 59.359 56.329 0.119 0.000 1.733 389 c CB -1.665 40.947 42.510 0.169 0.000 2.010 389 c HN 0.217 8.498 8.230 0.085 0.000 0.483 390 N N -1.356 117.389 118.700 0.074 0.000 2.132 390 N HA -0.311 4.716 4.740 0.049 -0.257 0.191 390 N C 1.167 176.713 175.510 0.060 0.000 1.015 390 N CA 2.444 55.526 53.050 0.052 0.000 0.864 390 N CB 0.074 38.576 38.487 0.024 0.000 1.006 390 N HN -0.076 8.272 8.380 0.065 0.071 0.430 391 K N -2.266 118.168 120.400 0.057 0.000 2.217 391 K HA -0.191 4.156 4.320 0.045 0.000 0.202 391 K C 1.028 177.673 176.600 0.075 0.000 1.051 391 K CA 1.784 58.103 56.287 0.054 0.000 0.952 391 K CB -0.148 32.375 32.500 0.039 0.000 0.736 391 K HN -0.759 7.502 8.250 0.052 0.020 0.453 392 I N -1.245 119.384 120.570 0.099 0.000 2.118 392 I HA -0.364 3.854 4.170 0.079 0.000 0.241 392 I C 0.684 176.886 176.117 0.142 0.000 1.070 392 I CA 1.984 63.351 61.300 0.112 0.000 1.327 392 I CB -0.186 37.896 38.000 0.136 0.000 1.034 392 I HN -0.242 8.006 8.210 0.099 0.022 0.405 393 T N -7.151 107.541 114.554 0.230 0.000 3.996 393 T HA -0.462 4.137 4.350 0.415 0.000 0.348 393 T C -1.428 173.439 174.700 0.278 0.000 0.757 393 T CA 1.030 63.310 62.100 0.300 0.000 1.898 393 T CB -1.143 67.825 68.868 0.167 0.000 1.861 393 T HN 0.010 8.394 8.240 0.240 0.000 0.821 394 E N -1.302 119.006 120.200 0.180 0.000 2.291 394 E HA 0.257 4.465 4.350 -0.236 0.000 0.276 394 E C -0.837 175.381 176.600 -0.636 0.000 0.896 394 E CA -1.024 55.258 56.400 -0.197 0.000 0.774 394 E CB 3.231 32.873 29.700 -0.098 0.000 1.227 394 E HN -0.504 8.021 8.360 0.310 0.021 0.413 395 E N 7.259 126.669 120.200 -1.316 0.000 2.031 395 E HA -0.171 2.919 4.350 -2.100 0.000 0.193 395 E C -0.434 175.806 176.600 -0.599 0.000 0.994 395 E CA 5.106 60.566 56.400 -1.566 0.000 0.800 395 E CB -1.181 27.544 29.700 -1.626 0.000 0.752 395 E HN 0.737 8.427 8.360 -1.118 0.000 0.447 396 P HA -0.121 4.190 4.420 -0.180 0.000 0.215 396 P C 1.675 178.896 177.300 -0.131 0.000 1.157 396 P CA 2.634 65.610 63.100 -0.205 0.000 0.868 396 P CB -0.552 31.052 31.700 -0.158 0.000 0.788 397 K N -2.107 118.221 120.400 -0.120 0.000 2.025 397 K HA -0.250 4.048 4.320 -0.036 0.000 0.207 397 K C 2.239 178.836 176.600 -0.006 0.000 1.049 397 K CA 3.239 59.498 56.287 -0.048 0.000 0.933 397 K CB -0.459 32.025 32.500 -0.028 0.000 0.714 397 K HN -0.177 7.976 8.250 -0.162 0.000 0.438 398 c N -0.179 118.428 118.600 0.012 0.000 2.413 398 c HA -0.225 4.428 4.570 0.137 0.000 0.276 398 c C 2.128 176.286 174.090 0.114 0.000 1.248 398 c CA 2.509 58.919 56.329 0.134 0.000 1.742 398 c CB -2.204 40.524 42.510 0.363 0.000 2.017 398 c HN 0.288 8.375 8.230 -0.056 0.109 0.481 399 S N -0.505 115.231 115.700 0.060 0.000 2.399 399 S HA -0.182 4.350 4.470 0.104 0.000 0.231 399 S C 1.051 175.670 174.600 0.033 0.000 1.022 399 S CA 3.190 61.423 58.200 0.056 0.000 0.983 399 S CB -0.004 63.200 63.200 0.006 0.000 0.803 399 S HN -0.100 8.202 8.310 -0.014 0.000 0.480 400 E N -1.458 118.751 120.200 0.015 0.000 2.318 400 E HA 0.001 4.357 4.350 0.011 0.000 0.193 400 E C 0.075 176.691 176.600 0.026 0.000 0.998 400 E CA 0.520 56.927 56.400 0.012 0.000 0.859 400 E CB 0.316 30.015 29.700 -0.002 0.000 0.812 400 E HN -0.774 7.478 8.360 0.002 0.109 0.492 401 E N 0.339 120.564 120.200 0.042 0.000 2.442 401 E HA -0.122 4.254 4.350 0.044 0.000 0.262 401 E C -0.221 176.414 176.600 0.058 0.000 1.004 401 E CA 0.156 56.589 56.400 0.054 0.000 0.928 401 E CB 0.567 30.314 29.700 0.078 0.000 0.937 401 E HN -0.537 7.733 8.360 0.045 0.117 0.446 402 K N 3.509 123.943 120.400 0.057 0.000 2.436 402 K HA -0.203 4.144 4.320 0.045 0.000 0.282 402 K C 0.652 177.303 176.600 0.085 0.000 1.044 402 K CA 1.435 57.757 56.287 0.059 0.000 1.028 402 K CB 0.067 32.600 32.500 0.055 0.000 0.919 402 K HN 0.367 8.649 8.250 0.052 0.000 0.474 403 I N 1.132 121.740 120.570 0.063 0.000 6.045 403 I HA -0.341 3.817 4.170 -0.020 0.000 0.133 403 I C -1.770 174.391 176.117 0.074 0.000 1.812 403 I CA 0.739 62.070 61.300 0.052 0.000 2.105 403 I CB -0.550 37.536 38.000 0.143 0.000 3.414 403 I HN 0.168 8.402 8.210 0.040 0.000 0.192 404 c N -2.227 116.424 118.600 0.085 0.000 2.454 404 c HA 0.680 5.453 4.570 0.128 -0.126 0.336 404 c C -1.090 173.052 174.090 0.086 0.000 1.189 404 c CA -1.714 54.681 56.329 0.111 0.000 1.877 404 c CB 2.445 45.041 42.510 0.143 0.000 2.348 404 c HN -0.547 7.674 8.230 0.072 0.052 0.508 405 S N -0.946 114.817 115.700 0.106 0.000 2.536 405 S HA 0.262 4.814 4.470 0.137 0.000 0.271 405 S C -2.088 172.632 174.600 0.200 0.000 1.134 405 S CA -0.997 57.275 58.200 0.119 0.000 0.897 405 S CB 2.827 66.044 63.200 0.029 0.000 1.094 405 S HN 0.307 8.687 8.310 0.117 0.000 0.473 406 W N 7.742 129.054 121.300 0.020 0.000 2.388 406 W HA -0.011 4.795 4.660 0.068 -0.105 0.308 406 W C -1.046 175.509 176.519 0.060 0.000 1.263 406 W CA -0.283 57.090 57.345 0.047 0.000 1.286 406 W CB 0.604 30.083 29.460 0.032 0.000 1.294 406 W HN 0.353 8.739 8.180 0.343 0.000 0.493 407 H N 10.955 129.718 119.070 -0.511 0.000 3.118 407 H HA 0.035 4.460 4.556 -0.219 0.000 0.266 407 H C -0.021 174.963 175.328 -0.574 0.000 1.465 407 H CA -0.255 55.535 56.048 -0.430 0.000 1.460 407 H CB -1.038 28.499 29.762 -0.375 0.000 1.661 407 H HN 0.764 8.601 8.280 -0.519 0.131 0.516 408 K N 4.438 124.749 120.400 -0.147 0.000 1.987 408 K HA -0.352 4.036 4.320 0.112 0.000 0.216 408 K C 0.240 176.864 176.600 0.040 0.000 1.051 408 K CA 2.975 59.287 56.287 0.041 0.000 0.942 408 K CB -0.020 32.583 32.500 0.171 0.000 0.722 408 K HN -0.550 7.636 8.250 -0.072 0.021 0.444 409 E N -1.228 119.014 120.200 0.071 0.000 2.283 409 E HA 0.030 4.409 4.350 0.049 0.000 0.278 409 E C -1.594 175.069 176.600 0.105 0.000 1.027 409 E CA -0.375 56.068 56.400 0.071 0.000 0.843 409 E CB 0.472 30.207 29.700 0.059 0.000 1.062 409 E HN -0.234 8.161 8.360 0.058 0.000 0.401 410 V N -0.258 119.649 119.914 -0.013 0.000 2.760 410 V HA 0.562 4.712 4.120 -0.186 -0.142 0.309 410 V C -1.265 174.772 176.094 -0.096 0.000 1.077 410 V CA -3.281 58.936 62.300 -0.139 0.000 0.910 410 V CB 2.590 34.252 31.823 -0.268 0.000 1.008 410 V HN 0.132 8.314 8.190 -0.012 0.000 0.424 411 K N 5.085 125.421 120.400 -0.107 0.000 2.237 411 K HA 0.078 4.372 4.320 -0.043 0.000 0.270 411 K C 0.419 176.969 176.600 -0.082 0.000 1.015 411 K CA -0.447 55.799 56.287 -0.069 0.000 0.949 411 K CB 2.135 34.604 32.500 -0.052 0.000 0.976 411 K HN 0.726 9.334 8.250 -0.153 -0.450 0.472 412 A N 4.265 127.052 122.820 -0.054 0.000 2.500 412 A HA -0.169 4.118 4.320 -0.055 0.000 0.285 412 A C 0.015 177.567 177.584 -0.053 0.000 1.183 412 A CA 1.390 53.398 52.037 -0.049 0.000 0.851 412 A CB -1.546 17.435 19.000 -0.031 0.000 1.091 412 A HN 0.474 8.600 8.150 -0.040 0.000 0.521 413 G N 4.938 113.698 108.800 -0.068 0.000 2.797 413 G HA2 -0.219 3.709 3.960 -0.052 0.000 0.195 413 G HA3 -0.219 3.708 3.960 -0.055 0.000 0.195 413 G C -0.296 174.549 174.900 -0.091 0.000 1.026 413 G CA -0.224 44.837 45.100 -0.064 0.000 0.759 413 G HN 0.144 8.387 8.290 -0.079 0.000 0.475 414 E N 0.623 120.741 120.200 -0.136 0.000 2.816 414 E HA -0.035 4.219 4.350 -0.160 0.000 0.260 414 E C -1.052 175.413 176.600 -0.225 0.000 1.414 414 E CA 0.493 56.768 56.400 -0.207 0.000 1.074 414 E CB 0.857 30.352 29.700 -0.340 0.000 1.123 414 E HN 0.016 8.186 8.360 -0.134 0.110 0.664 415 K N -1.135 119.084 120.400 -0.302 0.000 2.468 415 K HA 0.237 4.425 4.320 -0.221 0.000 0.252 415 K C -0.863 175.507 176.600 -0.383 0.000 0.932 415 K CA -1.079 55.054 56.287 -0.257 0.000 0.794 415 K CB 2.274 34.692 32.500 -0.138 0.000 1.241 415 K HN 0.272 8.289 8.250 -0.388 0.000 0.428 416 N N 0.967 119.396 118.700 -0.451 0.000 2.083 416 N HA -0.156 4.306 4.740 -0.694 -0.139 0.190 416 N C 0.190 175.268 175.510 -0.720 0.000 1.047 416 N CA 2.522 55.072 53.050 -0.833 0.000 0.845 416 N CB 0.583 38.222 38.487 -1.414 0.000 1.025 416 N HN 0.157 8.325 8.380 -0.353 0.000 0.428 417 c N 1.330 119.680 118.600 -0.416 0.000 2.464 417 c HA 0.183 4.842 4.570 0.148 0.000 0.370 417 c C -1.553 172.565 174.090 0.048 0.000 1.267 417 c CA 0.233 56.595 56.329 0.054 0.000 1.781 417 c CB -2.476 40.240 42.510 0.343 0.000 2.431 417 c HN 0.068 8.094 8.230 -0.340 0.000 0.556 418 Q N 6.305 126.159 119.800 0.090 0.000 2.630 418 Q HA 0.317 4.731 4.340 0.123 0.000 0.295 418 Q C -1.833 174.278 176.000 0.186 0.000 0.944 418 Q CA -2.317 53.558 55.803 0.120 0.000 0.766 418 Q CB 2.109 30.898 28.738 0.086 0.000 1.471 418 Q HN -0.119 8.217 8.270 0.110 0.000 0.416 419 F N 2.665 122.635 119.950 0.033 0.000 2.571 419 F HA 0.015 4.691 4.527 0.034 -0.129 0.384 419 F C 0.585 176.402 175.800 0.028 0.000 1.058 419 F CA 0.019 58.037 58.000 0.030 0.000 1.200 419 F CB 0.417 39.430 39.000 0.021 0.000 1.077 419 F HN 0.258 8.747 8.300 0.315 0.000 0.558 420 N N 5.418 123.889 118.700 -0.382 0.000 2.398 420 N HA -0.116 4.501 4.740 -0.204 0.000 0.188 420 N C 0.269 175.435 175.510 -0.574 0.000 1.122 420 N CA -0.263 52.577 53.050 -0.350 0.000 0.866 420 N CB 0.659 39.025 38.487 -0.201 0.000 0.970 420 N HN 0.030 8.206 8.380 -0.339 0.000 0.462 421 S N -0.345 114.552 115.700 -1.338 0.000 3.961 421 S HA -0.376 3.056 4.470 -1.730 0.000 0.627 421 S C -0.453 173.826 174.600 -0.535 0.000 2.148 421 S CA 1.759 59.330 58.200 -1.048 0.000 4.099 421 S CB -1.121 61.880 63.200 -0.332 0.000 0.219 421 S HN 0.095 6.919 8.310 -2.349 0.076 0.744 422 T N -0.007 114.408 114.554 -0.233 0.000 3.393 422 T HA 0.080 4.364 4.350 -0.110 0.000 0.248 422 T C 0.483 175.113 174.700 -0.117 0.000 0.992 422 T CA 0.434 62.460 62.100 -0.124 0.000 0.929 422 T CB -0.799 68.037 68.868 -0.053 0.000 1.065 422 T HN 0.262 8.397 8.240 -0.175 0.000 0.597 423 K N 2.470 122.772 120.400 -0.164 0.000 2.076 423 K HA -0.214 4.053 4.320 -0.089 0.000 0.204 423 K C 0.917 177.466 176.600 -0.086 0.000 1.051 423 K CA 2.235 58.452 56.287 -0.116 0.000 0.949 423 K CB 0.000 32.422 32.500 -0.130 0.000 0.726 423 K HN -0.557 7.535 8.250 -0.251 0.007 0.443 424 A N -0.351 122.411 122.820 -0.097 0.000 1.845 424 A HA -0.169 4.125 4.320 -0.043 0.000 0.215 424 A C 0.546 178.110 177.584 -0.035 0.000 1.195 424 A CA 1.936 53.940 52.037 -0.055 0.000 0.616 424 A CB -0.019 18.953 19.000 -0.045 0.000 0.832 424 A HN -0.397 7.920 8.150 -0.148 -0.255 0.443 425 S N -4.429 111.251 115.700 -0.033 0.000 3.631 425 S HA -0.425 4.038 4.470 -0.011 0.000 0.366 425 S C -1.315 173.281 174.600 -0.007 0.000 0.993 425 S CA 0.971 59.161 58.200 -0.017 0.000 1.167 425 S CB -1.163 62.024 63.200 -0.021 0.000 0.909 425 S HN 0.270 8.552 8.310 -0.046 0.000 0.478 426 K N 0.233 120.632 120.400 -0.001 0.000 2.535 426 K HA 0.223 4.545 4.320 0.003 0.000 0.250 426 K C -1.472 175.135 176.600 0.012 0.000 0.948 426 K CA -0.047 56.243 56.287 0.004 0.000 0.796 426 K CB 2.459 34.961 32.500 0.002 0.000 1.216 426 K HN -0.188 8.062 8.250 0.001 0.000 0.432 427 S N 0.000 115.707 115.700 0.011 0.000 2.498 427 S HA 0.000 4.481 4.470 0.018 0.000 0.327 427 S CA 0.000 58.209 58.200 0.015 0.000 1.107 427 S CB 0.000 63.210 63.200 0.017 0.000 0.593 427 S HN 0.000 8.315 8.310 0.009 0.000 0.517