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 2kqb_1_A DATA FIRST_RESID 363 DATA SEQUENCE GPLGSGSEGN KVKRTSCMYG ANCYRKNPVH FQHFSHPGDS DYGGVQIVGQ DATA SEQUENCE DETDD 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 363 G HA2 0.000 nan 3.960 nan 0.000 0.244 363 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 363 G C 0.000 174.913 174.900 0.022 0.000 0.946 363 G CA 0.000 45.108 45.100 0.014 0.000 0.502 364 P HA 0.025 4.479 4.420 0.056 0.000 0.293 364 P C -0.864 176.456 177.300 0.033 0.000 1.298 364 P CA -0.447 62.679 63.100 0.043 0.000 0.757 364 P CB 1.624 33.351 31.700 0.045 0.000 1.262 365 L N -1.712 119.534 121.223 0.038 0.000 3.181 365 L HA -0.335 4.025 4.340 0.033 0.000 0.603 365 L C 0.005 176.889 176.870 0.024 0.000 1.006 365 L CA -0.239 54.619 54.840 0.030 0.000 1.280 365 L CB 0.188 42.261 42.059 0.023 0.000 1.439 365 L HN 0.104 8.362 8.230 0.047 0.000 0.722 366 G N 2.701 111.517 108.800 0.026 0.000 2.255 366 G HA2 -0.200 3.770 3.960 0.018 0.000 0.239 366 G HA3 -0.200 3.766 3.960 0.010 0.000 0.239 366 G C -0.929 173.975 174.900 0.007 0.000 1.083 366 G CA -0.544 44.565 45.100 0.016 0.000 0.826 366 G HN 0.130 8.441 8.290 0.035 0.000 0.493 367 S N 0.062 115.772 115.700 0.016 0.000 2.737 367 S HA 0.134 4.579 4.470 -0.042 0.000 0.269 367 S C -0.789 173.796 174.600 -0.026 0.000 1.150 367 S CA 0.305 58.495 58.200 -0.017 0.000 1.077 367 S CB 1.281 64.478 63.200 -0.004 0.000 1.075 367 S HN -0.318 8.015 8.310 0.039 0.000 0.476 368 G N 4.937 113.675 108.800 -0.103 0.000 2.220 368 G HA2 0.016 3.632 3.960 -0.573 0.000 0.221 368 G HA3 0.016 4.037 3.960 0.101 0.000 0.221 368 G C -1.015 173.871 174.900 -0.022 0.000 2.189 368 G CA 0.145 45.147 45.100 -0.163 0.000 1.153 368 G HN 0.242 8.473 8.290 -0.099 0.000 0.621 369 S N 1.219 116.872 115.700 -0.079 0.000 2.694 369 S HA 0.033 4.517 4.470 0.023 0.000 0.232 369 S C -0.441 174.142 174.600 -0.028 0.000 1.017 369 S CA -0.064 58.125 58.200 -0.019 0.000 1.139 369 S CB 0.363 63.550 63.200 -0.023 0.000 1.247 369 S HN -0.071 8.144 8.310 -0.158 0.000 0.452 370 E N 2.537 122.721 120.200 -0.027 0.000 3.303 370 E HA 0.247 4.584 4.350 -0.022 0.000 0.215 370 E C -1.112 175.509 176.600 0.034 0.000 1.181 370 E CA 0.343 56.730 56.400 -0.022 0.000 0.998 370 E CB 0.094 29.744 29.700 -0.083 0.000 1.312 370 E HN -0.021 8.330 8.360 -0.015 0.000 0.412 371 G N -0.696 108.134 108.800 0.050 0.000 4.803 371 G HA2 0.144 4.157 3.960 0.089 0.000 0.266 371 G HA3 0.144 4.161 3.960 0.095 0.000 0.266 371 G C -1.261 173.670 174.900 0.051 0.000 1.111 371 G CA 0.489 45.634 45.100 0.075 0.000 0.874 371 G HN 0.123 8.435 8.290 0.037 0.000 0.555 372 N N -0.032 118.689 118.700 0.034 0.000 2.994 372 N HA 0.066 4.822 4.740 0.026 0.000 0.287 372 N C -0.489 175.032 175.510 0.019 0.000 0.846 372 N CA 0.710 53.775 53.050 0.024 0.000 1.256 372 N CB 1.282 39.780 38.487 0.018 0.000 1.330 372 N HN -0.081 8.316 8.380 0.029 0.000 1.205 373 K N -0.068 120.339 120.400 0.012 0.000 3.146 373 K HA 0.264 4.591 4.320 0.012 0.000 0.168 373 K C -1.932 174.668 176.600 0.001 0.000 1.075 373 K CA 0.229 56.521 56.287 0.008 0.000 0.843 373 K CB -0.502 32.001 32.500 0.004 0.000 1.002 373 K HN 0.147 8.403 8.250 0.009 0.000 0.597 374 V N 0.130 120.045 119.914 0.001 0.000 3.159 374 V HA 0.145 4.256 4.120 -0.016 0.000 0.308 374 V C -1.093 174.994 176.094 -0.011 0.000 1.190 374 V CA -1.496 60.797 62.300 -0.013 0.000 1.037 374 V CB 3.538 35.346 31.823 -0.024 0.000 1.060 374 V HN -0.601 7.595 8.190 0.010 0.000 0.437 375 K N 2.939 123.324 120.400 -0.025 0.000 2.183 375 K HA 0.072 4.531 4.320 -0.008 -0.144 0.272 375 K C -0.507 176.065 176.600 -0.047 0.000 1.113 375 K CA -0.663 55.608 56.287 -0.027 0.000 0.949 375 K CB -1.063 31.415 32.500 -0.036 0.000 1.365 375 K HN 0.217 8.448 8.250 -0.032 0.000 0.420 376 R N 3.202 123.683 120.500 -0.031 0.000 2.734 376 R HA -0.161 4.114 4.340 -0.108 0.000 0.266 376 R C 0.534 176.778 176.300 -0.093 0.000 1.044 376 R CA 0.749 56.808 56.100 -0.069 0.000 1.128 376 R CB 0.680 30.970 30.300 -0.016 0.000 1.010 376 R HN -0.153 8.117 8.270 0.001 0.000 0.461 377 T N 1.829 116.288 114.554 -0.158 0.000 2.869 377 T HA 0.091 4.370 4.350 -0.118 0.000 0.295 377 T C 0.111 174.765 174.700 -0.076 0.000 0.987 377 T CA -0.374 61.644 62.100 -0.136 0.000 1.109 377 T CB 0.860 69.616 68.868 -0.186 0.000 0.932 377 T HN 0.235 8.337 8.240 -0.229 0.000 0.518 378 S N 5.841 121.503 115.700 -0.062 0.000 2.559 378 S HA -0.200 4.448 4.470 0.107 -0.114 0.282 378 S C 0.320 174.991 174.600 0.118 0.000 1.336 378 S CA 1.139 59.356 58.200 0.028 0.000 1.037 378 S CB 0.435 63.589 63.200 -0.077 0.000 0.853 378 S HN 0.054 8.297 8.310 -0.111 0.000 0.523 379 C N 4.164 123.534 119.300 0.116 0.000 2.595 379 C HA 0.064 4.739 4.460 0.358 0.000 0.384 379 C C 1.869 176.959 174.990 0.167 0.000 1.289 379 C CA 0.514 59.633 59.018 0.168 0.000 2.372 379 C CB 0.749 28.534 27.740 0.074 0.000 2.593 379 C HN -0.081 8.209 8.230 0.100 0.000 0.639 380 M N 3.501 123.161 119.600 0.101 0.000 2.267 380 M HA -0.232 4.244 4.480 -0.008 0.000 0.263 380 M C 0.333 176.551 176.300 -0.136 0.000 1.063 380 M CA 2.756 58.032 55.300 -0.040 0.000 1.090 380 M CB -0.093 32.421 32.600 -0.143 0.000 1.392 380 M HN 0.426 8.750 8.290 0.057 0.000 0.422 381 Y N -4.109 116.240 120.300 0.081 0.000 2.517 381 Y HA -0.072 4.535 4.550 0.095 0.000 0.281 381 Y C 1.210 177.188 175.900 0.129 0.000 1.125 381 Y CA 0.741 58.903 58.100 0.102 0.000 1.283 381 Y CB 1.204 39.724 38.460 0.099 0.000 1.042 381 Y HN -0.477 7.955 8.280 0.309 0.033 0.547 382 G N -0.026 108.951 108.800 0.295 0.000 3.581 382 G HA2 -0.582 3.623 3.960 0.408 0.000 0.336 382 G HA3 -0.582 3.545 3.960 0.277 0.000 0.336 382 G C -0.340 174.702 174.900 0.236 0.000 1.259 382 G CA 1.747 47.032 45.100 0.309 0.000 1.001 382 G HN -0.220 8.118 8.290 0.284 0.123 0.662 383 A N 2.905 125.837 122.820 0.187 0.000 2.348 383 A HA 0.289 4.641 4.320 0.054 0.000 0.224 383 A C 0.089 177.747 177.584 0.123 0.000 1.227 383 A CA 0.320 52.422 52.037 0.108 0.000 0.885 383 A CB 0.487 19.537 19.000 0.084 0.000 0.933 383 A HN -0.175 8.094 8.150 0.198 0.000 0.506 384 N N -2.094 116.725 118.700 0.198 0.000 2.275 384 N HA 0.101 4.897 4.740 0.093 0.000 0.236 384 N C -0.862 174.690 175.510 0.069 0.000 1.154 384 N CA -0.067 53.081 53.050 0.163 0.000 0.866 384 N CB 1.505 40.142 38.487 0.250 0.000 1.093 384 N HN -0.348 8.082 8.380 0.272 0.113 0.515 385 C N 0.158 119.505 119.300 0.079 0.000 2.563 385 C HA -0.178 4.036 4.460 -0.410 0.000 0.411 385 C C 0.449 175.248 174.990 -0.318 0.000 1.386 385 C CA 1.960 60.867 59.018 -0.185 0.000 1.703 385 C CB -0.410 27.325 27.740 -0.010 0.000 2.596 385 C HN -0.184 8.098 8.230 0.178 0.054 0.605 386 Y N 4.655 124.631 120.300 -0.541 0.000 2.638 386 Y HA 0.200 4.581 4.550 -0.281 0.000 0.275 386 Y C -0.607 175.094 175.900 -0.331 0.000 1.122 386 Y CA -0.328 57.542 58.100 -0.383 0.000 1.266 386 Y CB -0.120 38.089 38.460 -0.418 0.000 1.317 386 Y HN 0.343 7.926 8.280 -1.161 0.000 0.501 387 R N 2.582 122.332 120.500 -1.250 0.000 2.637 387 R HA 0.052 4.160 4.340 -0.387 0.000 0.269 387 R C -1.182 174.724 176.300 -0.657 0.000 1.089 387 R CA -0.405 55.225 56.100 -0.784 0.000 1.177 387 R CB 0.754 30.463 30.300 -0.985 0.000 1.091 387 R HN -0.066 6.876 8.270 -2.214 0.000 0.540 388 K N 0.082 120.215 120.400 -0.444 0.000 2.731 388 K HA 0.177 4.147 4.320 -0.584 0.000 0.257 388 K C -2.010 174.498 176.600 -0.153 0.000 1.032 388 K CA -0.573 55.512 56.287 -0.337 0.000 0.983 388 K CB 0.288 32.722 32.500 -0.109 0.000 1.248 388 K HN 0.149 8.200 8.250 -0.331 0.000 0.484 389 N N 3.922 122.534 118.700 -0.147 0.000 2.457 389 N HA 0.496 5.244 4.740 0.013 0.000 0.290 389 N C -1.010 174.611 175.510 0.186 0.000 1.232 389 N CA -3.315 49.743 53.050 0.013 0.000 0.852 389 N CB 1.442 39.909 38.487 -0.034 0.000 1.313 389 N HN -0.134 8.064 8.380 -0.304 0.000 0.522 390 P HA 0.011 4.576 4.420 0.241 0.000 0.222 390 P C -0.168 177.241 177.300 0.181 0.000 1.153 390 P CA 2.172 65.380 63.100 0.180 0.000 0.798 390 P CB 0.332 32.089 31.700 0.095 0.000 0.796 391 V N -4.053 115.925 119.914 0.105 0.000 3.307 391 V HA 0.102 4.540 4.120 0.079 -0.271 0.253 391 V C 1.361 177.432 176.094 -0.038 0.000 1.149 391 V CA 0.545 62.860 62.300 0.024 0.000 1.112 391 V CB -0.092 31.692 31.823 -0.066 0.000 0.777 391 V HN -0.439 7.770 8.190 0.075 0.025 0.464 392 H N 1.553 120.575 119.070 -0.081 0.000 2.389 392 H HA -0.274 4.258 4.556 -0.040 0.000 0.299 392 H C 1.407 176.803 175.328 0.113 0.000 1.081 392 H CA 3.944 59.958 56.048 -0.058 0.000 1.345 392 H CB -0.128 29.505 29.762 -0.214 0.000 1.393 392 H HN -0.071 8.291 8.280 0.136 0.000 0.520 393 F N -3.508 116.593 119.950 0.252 0.000 2.250 393 F HA -0.121 4.661 4.527 0.424 0.000 0.301 393 F C 1.459 177.367 175.800 0.180 0.000 1.077 393 F CA 3.542 61.698 58.000 0.259 0.000 1.348 393 F CB -0.280 38.825 39.000 0.176 0.000 1.040 393 F HN -0.656 7.844 8.300 0.334 0.000 0.509 394 Q N -4.364 115.629 119.800 0.323 0.000 2.269 394 Q HA -0.190 4.354 4.340 0.221 -0.071 0.201 394 Q C 1.807 177.963 176.000 0.260 0.000 0.946 394 Q CA 2.267 58.234 55.803 0.273 0.000 0.877 394 Q CB 0.040 28.951 28.738 0.290 0.000 0.963 394 Q HN -0.672 7.630 8.270 0.291 0.143 0.472 395 H N -1.356 117.690 119.070 -0.040 0.000 2.431 395 H HA -0.033 4.335 4.556 -0.312 0.000 0.295 395 H C 0.102 175.018 175.328 -0.686 0.000 1.038 395 H CA 1.169 57.021 56.048 -0.326 0.000 1.360 395 H CB 1.894 31.526 29.762 -0.218 0.000 1.433 395 H HN -0.684 7.678 8.280 0.308 0.103 0.536 396 F N -3.313 116.527 119.950 -0.183 0.000 2.520 396 F HA 0.487 5.040 4.527 -0.195 -0.143 0.322 396 F C -1.292 174.297 175.800 -0.351 0.000 1.103 396 F CA -1.401 56.416 58.000 -0.305 0.000 0.926 396 F CB 2.642 41.341 39.000 -0.501 0.000 1.154 396 F HN -0.299 8.082 8.300 0.135 0.000 0.453 397 S N 0.329 115.952 115.700 -0.129 0.000 2.669 397 S HA 0.092 4.637 4.470 0.126 0.000 0.270 397 S C -1.410 173.031 174.600 -0.265 0.000 1.225 397 S CA -1.022 57.163 58.200 -0.025 0.000 0.991 397 S CB 1.169 64.446 63.200 0.128 0.000 0.987 397 S HN 0.848 8.972 8.310 -0.079 0.138 0.552 398 H N -2.033 117.238 119.070 0.335 0.000 2.980 398 H HA 0.330 4.944 4.556 0.096 0.000 0.367 398 H C -2.035 172.987 175.328 -0.510 0.000 1.206 398 H CA -2.264 53.814 56.048 0.050 0.000 1.126 398 H CB 2.191 32.027 29.762 0.124 0.000 1.838 398 H HN 0.049 8.549 8.280 0.367 0.000 0.552 399 P HA -0.222 3.158 4.420 -1.734 0.000 0.268 399 P C 0.322 177.435 177.300 -0.313 0.000 1.204 399 P CA 1.335 63.745 63.100 -1.151 0.000 0.768 399 P CB 0.440 31.658 31.700 -0.803 0.000 0.842 400 G N 2.671 111.391 108.800 -0.135 0.000 2.179 400 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.220 400 G HA3 -0.293 3.648 3.960 -0.030 0.000 0.220 400 G C -1.246 173.674 174.900 0.033 0.000 0.990 400 G CA -0.392 44.694 45.100 -0.023 0.000 0.646 400 G HN 0.301 8.534 8.290 -0.096 0.000 0.517 401 D N 0.036 120.486 120.400 0.084 0.000 2.269 401 D HA 0.315 5.003 4.640 0.081 0.000 0.244 401 D C 0.464 176.843 176.300 0.132 0.000 0.992 401 D CA -0.567 53.504 54.000 0.119 0.000 0.894 401 D CB 2.609 43.519 40.800 0.184 0.000 1.248 401 D HN -0.634 7.734 8.370 0.083 0.051 0.468 402 S N 0.522 116.279 115.700 0.095 0.000 2.442 402 S HA -0.213 4.306 4.470 0.081 0.000 0.236 402 S C 0.203 174.860 174.600 0.095 0.000 1.007 402 S CA 2.338 60.588 58.200 0.083 0.000 0.965 402 S CB 0.303 63.536 63.200 0.054 0.000 0.773 402 S HN 0.518 8.874 8.310 0.077 0.000 0.504 403 D N -0.371 120.096 120.400 0.113 0.000 2.349 403 D HA 0.019 4.693 4.640 0.058 0.000 0.214 403 D C -0.537 175.839 176.300 0.127 0.000 1.063 403 D CA -0.028 54.027 54.000 0.091 0.000 0.847 403 D CB 0.469 41.312 40.800 0.072 0.000 0.933 403 D HN 0.015 8.432 8.370 0.124 0.028 0.513 404 Y N 2.871 123.196 120.300 0.042 0.000 2.805 404 Y HA -0.315 4.253 4.550 0.029 0.000 0.337 404 Y C 0.054 175.966 175.900 0.021 0.000 1.252 404 Y CA 1.067 59.191 58.100 0.039 0.000 1.515 404 Y CB 0.507 39.005 38.460 0.064 0.000 1.305 404 Y HN -0.604 7.689 8.280 0.295 0.164 0.600 405 G N 5.697 114.085 108.800 -0.687 0.000 5.482 405 G HA2 -0.050 3.657 3.960 -0.422 0.000 0.208 405 G HA3 -0.050 3.744 3.960 -0.277 0.000 0.208 405 G C -1.144 173.421 174.900 -0.559 0.000 0.756 405 G CA -0.078 44.724 45.100 -0.497 0.000 0.682 405 G HN 0.113 7.900 8.290 -0.838 0.000 0.405 406 G N -1.162 107.061 108.800 -0.962 0.000 2.599 406 G HA2 0.011 3.808 3.960 -0.270 0.000 0.210 406 G HA3 0.011 3.761 3.960 -0.349 0.000 0.210 406 G C -0.564 174.185 174.900 -0.253 0.000 1.177 406 G CA -0.252 44.582 45.100 -0.444 0.000 0.835 406 G HN -0.355 6.713 8.290 -2.037 0.000 0.575 407 V N 0.268 120.055 119.914 -0.212 0.000 5.889 407 V HA -0.374 3.815 4.120 0.115 0.000 0.209 407 V C -1.053 175.051 176.094 0.018 0.000 0.681 407 V CA 0.735 63.032 62.300 -0.004 0.000 0.547 407 V CB -0.926 30.866 31.823 -0.052 0.000 0.309 407 V HN -0.132 7.812 8.190 -0.410 0.000 0.471 408 Q N 2.156 121.993 119.800 0.062 0.000 2.819 408 Q HA 0.177 4.529 4.340 0.020 0.000 0.392 408 Q C -0.651 175.381 176.000 0.053 0.000 1.088 408 Q CA -0.954 54.875 55.803 0.044 0.000 1.062 408 Q CB -0.893 27.875 28.738 0.049 0.000 1.369 408 Q HN 0.220 8.561 8.270 0.118 0.000 0.434 409 I N -0.672 119.928 120.570 0.050 0.000 7.474 409 I HA -0.389 3.808 4.170 0.045 0.000 0.126 409 I C -0.972 175.180 176.117 0.059 0.000 1.805 409 I CA 0.555 61.883 61.300 0.047 0.000 2.128 409 I CB -0.612 37.408 38.000 0.033 0.000 3.592 409 I HN -0.275 7.906 8.210 0.045 0.056 0.196 410 V N 5.922 125.881 119.914 0.074 0.000 2.233 410 V HA 0.164 4.325 4.120 0.069 0.000 0.261 410 V C 0.062 176.194 176.094 0.063 0.000 1.076 410 V CA 0.151 62.497 62.300 0.077 0.000 1.001 410 V CB -0.286 31.601 31.823 0.107 0.000 1.206 410 V HN 0.042 8.280 8.190 0.081 0.000 0.468 411 G N 4.013 112.843 108.800 0.049 0.000 2.612 411 G HA2 -0.291 3.690 3.960 0.036 0.000 0.200 411 G HA3 -0.291 3.694 3.960 0.043 0.000 0.200 411 G C -1.579 173.342 174.900 0.036 0.000 1.053 411 G CA -0.232 44.893 45.100 0.041 0.000 0.707 411 G HN -0.325 7.993 8.290 0.046 0.000 0.497 412 Q N -0.887 118.937 119.800 0.039 0.000 2.436 412 Q HA -0.364 3.996 4.340 0.034 0.000 0.362 412 Q C -1.479 174.538 176.000 0.028 0.000 1.423 412 Q CA 0.253 56.075 55.803 0.032 0.000 1.014 412 Q CB -1.159 27.596 28.738 0.027 0.000 1.177 412 Q HN 0.069 8.309 8.270 0.046 0.058 0.324 413 D N -0.762 119.656 120.400 0.030 0.000 2.811 413 D HA -0.396 4.260 4.640 0.027 0.000 0.231 413 D C -1.065 175.249 176.300 0.023 0.000 1.157 413 D CA 1.157 55.172 54.000 0.026 0.000 0.716 413 D CB -0.393 40.420 40.800 0.022 0.000 1.077 413 D HN 0.096 8.488 8.370 0.035 0.000 0.428 414 E N -6.373 113.842 120.200 0.025 0.000 2.328 414 E HA -0.403 3.961 4.350 0.023 0.000 0.233 414 E C -1.129 175.483 176.600 0.018 0.000 1.219 414 E CA 1.328 57.741 56.400 0.022 0.000 0.717 414 E CB -0.623 29.089 29.700 0.020 0.000 1.210 414 E HN 0.163 8.437 8.360 0.029 0.104 0.381 415 T N -1.711 112.854 114.554 0.019 0.000 3.390 415 T HA 0.270 4.628 4.350 0.014 0.000 0.315 415 T C -0.732 173.977 174.700 0.015 0.000 1.799 415 T CA -0.678 61.431 62.100 0.016 0.000 1.553 415 T CB -0.555 68.322 68.868 0.015 0.000 1.002 415 T HN -0.350 7.894 8.240 0.021 0.009 0.715 416 D N 1.893 122.302 120.400 0.015 0.000 3.035 416 D HA 0.192 4.841 4.640 0.015 0.000 0.290 416 D C -0.490 175.818 176.300 0.013 0.000 1.360 416 D CA 0.472 54.480 54.000 0.015 0.000 0.862 416 D CB 0.624 41.435 40.800 0.017 0.000 1.078 416 D HN 0.038 8.417 8.370 0.016 0.000 0.487 417 D N 0.000 120.407 120.400 0.011 0.000 6.856 417 D HA 0.000 4.646 4.640 0.010 0.000 0.175 417 D CA 0.000 54.006 54.000 0.010 0.000 0.868 417 D CB 0.000 40.806 40.800 0.009 0.000 0.688 417 D HN 0.000 8.317 8.370 0.011 0.060 0.683