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 8api_1_B DATA FIRST_RESID 359 DATA SEQUENCE SIPPEVKFNK PFVFLMIEQN TKSPLFMGKV VNPTQK 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 359 S HA 0.000 4.470 4.470 0.000 0.000 0.327 359 S C 0.000 174.595 174.600 -0.008 0.000 1.055 359 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 359 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 360 I N 4.731 125.297 120.570 -0.007 0.000 2.517 360 I HA 0.342 4.512 4.170 -0.001 0.000 0.280 360 I C -2.137 173.978 176.117 -0.004 0.000 1.061 360 I CA -1.519 59.778 61.300 -0.005 0.000 1.091 360 I CB 1.808 39.805 38.000 -0.004 0.000 1.205 360 I HN 0.482 8.692 8.210 0.000 0.000 0.459 361 P HA 0.273 4.693 4.420 0.000 0.000 0.272 361 P C -2.491 174.804 177.300 -0.007 0.000 1.240 361 P CA -0.970 62.128 63.100 -0.005 0.000 0.791 361 P CB -0.217 31.482 31.700 -0.003 0.000 0.978 362 P HA -0.071 4.349 4.420 0.000 0.000 0.263 362 P C -0.504 176.787 177.300 -0.016 0.000 1.175 362 P CA 0.595 63.686 63.100 -0.015 0.000 0.761 362 P CB 0.525 32.215 31.700 -0.017 0.000 0.794 363 E N 2.095 122.281 120.200 -0.022 0.000 2.102 363 E HA 0.322 4.671 4.350 -0.001 0.000 0.263 363 E C -1.053 175.521 176.600 -0.044 0.000 0.894 363 E CA -0.776 55.610 56.400 -0.024 0.000 0.746 363 E CB 0.752 30.441 29.700 -0.019 0.000 1.129 363 E HN 0.128 8.488 8.360 0.000 0.000 0.416 364 V N 5.462 125.347 119.914 -0.048 0.000 2.350 364 V HA 0.289 4.409 4.120 -0.001 0.000 0.276 364 V C -0.151 175.884 176.094 -0.099 0.000 1.028 364 V CA -0.609 61.627 62.300 -0.108 0.000 0.860 364 V CB 1.173 32.931 31.823 -0.109 0.000 0.990 364 V HN 0.549 8.739 8.190 0.000 0.000 0.453 365 K N 4.794 125.106 120.400 -0.148 0.000 2.339 365 K HA 0.476 4.796 4.320 -0.001 0.000 0.264 365 K C -0.908 175.591 176.600 -0.167 0.000 0.986 365 K CA -0.420 55.819 56.287 -0.081 0.000 0.866 365 K CB 1.540 34.013 32.500 -0.045 0.000 1.103 365 K HN 0.484 8.734 8.250 0.000 0.000 0.441 366 F N 3.160 123.021 119.950 -0.148 0.000 2.669 366 F HA 0.069 4.596 4.527 -0.001 0.000 0.353 366 F C 1.001 176.740 175.800 -0.101 0.000 1.192 366 F CA -0.207 57.653 58.000 -0.233 0.000 1.317 366 F CB -0.448 38.222 39.000 -0.550 0.000 1.652 366 F HN 0.551 8.851 8.300 0.000 0.000 0.608 367 N N 0.440 119.192 118.700 0.086 0.000 2.328 367 N HA 0.177 4.917 4.740 -0.001 0.000 0.247 367 N C -0.572 175.006 175.510 0.113 0.000 1.165 367 N CA -0.486 52.625 53.050 0.101 0.000 0.873 367 N CB 0.438 38.955 38.487 0.050 0.000 1.125 367 N HN 0.299 8.679 8.380 0.000 0.000 0.513 368 K N -0.338 120.165 120.400 0.172 0.000 2.522 368 K HA 0.495 4.815 4.320 -0.001 0.000 0.275 368 K C -3.289 173.487 176.600 0.294 0.000 1.006 368 K CA -1.999 54.386 56.287 0.163 0.000 0.890 368 K CB 0.897 33.450 32.500 0.089 0.000 1.475 368 K HN -0.192 8.058 8.250 0.000 0.000 0.441 369 P HA 0.199 4.619 4.420 0.000 0.000 0.276 369 P C -1.198 176.270 177.300 0.280 0.000 1.235 369 P CA -0.185 63.027 63.100 0.186 0.000 0.772 369 P CB 0.095 31.833 31.700 0.063 0.000 0.871 370 F N 0.810 120.864 119.950 0.174 0.000 2.654 370 F HA 0.833 5.360 4.527 -0.001 0.000 0.334 370 F C -0.888 175.051 175.800 0.232 0.000 1.078 370 F CA -1.407 56.730 58.000 0.229 0.000 0.986 370 F CB 0.739 39.984 39.000 0.407 0.000 1.362 370 F HN 0.022 8.322 8.300 0.000 0.000 0.498 371 V N 0.724 120.898 119.914 0.434 0.000 3.113 371 V HA 0.772 4.891 4.120 -0.001 0.000 0.316 371 V C -0.915 175.464 176.094 0.474 0.000 1.125 371 V CA -0.984 61.478 62.300 0.271 0.000 1.026 371 V CB 1.800 33.693 31.823 0.116 0.000 1.080 371 V HN 0.966 9.156 8.190 0.000 0.000 0.444 372 F N 1.370 121.404 119.950 0.138 0.000 2.719 372 F HA 0.901 5.428 4.527 -0.000 0.000 0.309 372 F C -1.581 174.272 175.800 0.089 0.000 1.138 372 F CA -1.292 56.789 58.000 0.136 0.000 0.943 372 F CB 1.336 40.436 39.000 0.166 0.000 1.304 372 F HN 0.556 8.856 8.300 0.000 0.000 0.445 373 L N 0.372 121.691 121.223 0.161 0.000 2.540 373 L HA 0.811 5.151 4.340 -0.001 0.000 0.256 373 L C -1.495 175.498 176.870 0.205 0.000 1.001 373 L CA -1.152 53.729 54.840 0.069 0.000 0.843 373 L CB 2.304 44.356 42.059 -0.011 0.000 1.436 373 L HN 0.860 9.090 8.230 0.000 0.000 0.410 374 M N 2.343 122.070 119.600 0.212 0.000 2.149 374 M HA 0.659 5.138 4.480 -0.001 0.000 0.342 374 M C -1.064 175.319 176.300 0.138 0.000 1.068 374 M CA 0.028 55.460 55.300 0.219 0.000 0.991 374 M CB 1.360 34.176 32.600 0.359 0.000 1.596 374 M HN 0.526 8.816 8.290 0.000 0.000 0.439 375 I N 1.566 122.195 120.570 0.098 0.000 2.693 375 I HA 0.392 4.562 4.170 -0.001 0.000 0.303 375 I C 0.010 176.156 176.117 0.048 0.000 1.025 375 I CA -0.946 60.386 61.300 0.053 0.000 1.086 375 I CB 1.873 39.898 38.000 0.042 0.000 1.268 375 I HN 0.513 8.723 8.210 0.000 0.000 0.440 376 E N 3.805 124.018 120.200 0.023 0.000 2.229 376 E HA 0.114 4.463 4.350 -0.001 0.000 0.283 376 E C 0.300 176.911 176.600 0.018 0.000 1.030 376 E CA -0.066 56.346 56.400 0.021 0.000 0.836 376 E CB 1.344 31.046 29.700 0.003 0.000 1.068 376 E HN 0.587 8.947 8.360 0.000 0.000 0.401 377 Q N 2.946 122.759 119.800 0.021 0.000 2.029 377 Q HA -0.269 4.071 4.340 -0.001 0.000 0.209 377 Q C 1.568 177.575 176.000 0.011 0.000 0.999 377 Q CA 2.441 58.255 55.803 0.017 0.000 0.857 377 Q CB -0.085 28.664 28.738 0.018 0.000 0.926 377 Q HN 0.595 8.865 8.270 0.000 0.000 0.415 378 N N -0.612 118.094 118.700 0.009 0.000 2.013 378 N HA -0.174 4.565 4.740 -0.001 0.000 0.195 378 N C 1.856 177.367 175.510 0.002 0.000 1.051 378 N CA 2.101 55.154 53.050 0.005 0.000 0.851 378 N CB -0.190 38.300 38.487 0.004 0.000 1.044 378 N HN 0.376 8.756 8.380 0.000 0.000 0.422 379 T N -1.785 112.769 114.554 -0.001 0.000 3.055 379 T HA 0.090 4.440 4.350 -0.001 0.000 0.265 379 T C 0.528 175.226 174.700 -0.005 0.000 1.111 379 T CA 0.414 62.510 62.100 -0.005 0.000 1.118 379 T CB -0.144 68.718 68.868 -0.011 0.000 0.909 379 T HN 0.173 8.413 8.240 0.000 0.000 0.501 380 K N 1.507 121.907 120.400 -0.000 0.000 3.069 380 K HA -0.152 4.167 4.320 -0.001 0.000 0.267 380 K C -0.081 176.517 176.600 -0.004 0.000 1.082 380 K CA 0.582 56.870 56.287 0.002 0.000 0.782 380 K CB -2.327 30.175 32.500 0.003 0.000 1.230 380 K HN 0.785 9.035 8.250 0.000 0.000 0.488 381 S N 0.591 116.284 115.700 -0.012 0.000 2.525 381 S HA 0.405 4.875 4.470 -0.001 0.000 0.278 381 S C -2.120 172.462 174.600 -0.029 0.000 1.234 381 S CA -1.486 56.699 58.200 -0.025 0.000 1.058 381 S CB 1.266 64.443 63.200 -0.038 0.000 0.983 381 S HN -0.056 8.254 8.310 0.000 0.000 0.495 382 P HA 0.085 4.505 4.420 0.000 0.000 0.258 382 P C 0.631 177.877 177.300 -0.091 0.000 1.563 382 P CA -0.277 62.801 63.100 -0.038 0.000 1.241 382 P CB 0.068 31.745 31.700 -0.038 0.000 1.811 383 L N 2.967 124.135 121.223 -0.093 0.000 1.956 383 L HA -0.064 4.276 4.340 -0.001 0.000 0.216 383 L C 0.978 177.594 176.870 -0.423 0.000 1.073 383 L CA 2.255 56.944 54.840 -0.253 0.000 0.762 383 L CB -0.735 41.282 42.059 -0.070 0.000 0.889 383 L HN 0.179 8.409 8.230 0.000 0.000 0.433 384 F N -2.029 117.923 119.950 0.003 0.000 2.581 384 F HA 0.481 5.008 4.527 -0.000 0.000 0.311 384 F C -0.049 175.699 175.800 -0.087 0.000 1.113 384 F CA -0.692 57.298 58.000 -0.016 0.000 0.935 384 F CB 1.466 40.489 39.000 0.037 0.000 1.232 384 F HN -0.238 8.062 8.300 0.000 0.000 0.445 385 M N 2.291 121.926 119.600 0.059 0.000 2.383 385 M HA 0.799 5.278 4.480 -0.001 0.000 0.325 385 M C -0.586 175.494 176.300 -0.368 0.000 1.092 385 M CA -0.240 54.956 55.300 -0.174 0.000 0.961 385 M CB 1.958 34.485 32.600 -0.122 0.000 1.672 385 M HN 0.804 9.094 8.290 0.000 0.000 0.438 386 G N 2.550 110.837 108.800 -0.854 0.000 2.725 386 G HA2 0.598 4.558 3.960 -0.001 0.000 0.288 386 G HA3 0.598 4.558 3.960 -0.001 0.000 0.288 386 G C -2.201 172.343 174.900 -0.595 0.000 1.399 386 G CA -0.616 44.006 45.100 -0.797 0.000 0.859 386 G HN 0.664 8.954 8.290 0.000 0.000 0.479 387 K N 0.286 120.540 120.400 -0.245 0.000 2.581 387 K HA 0.538 4.858 4.320 -0.001 0.000 0.249 387 K C -1.450 175.076 176.600 -0.123 0.000 0.966 387 K CA -0.545 55.658 56.287 -0.140 0.000 0.811 387 K CB 2.382 34.818 32.500 -0.106 0.000 1.223 387 K HN 0.313 8.563 8.250 0.000 0.000 0.438 388 V N 4.740 124.475 119.914 -0.299 0.000 2.465 388 V HA 0.171 4.290 4.120 -0.001 0.000 0.279 388 V C 0.724 176.687 176.094 -0.218 0.000 1.045 388 V CA -0.338 61.785 62.300 -0.295 0.000 0.938 388 V CB 1.490 32.972 31.823 -0.568 0.000 0.986 388 V HN 0.753 8.943 8.190 0.000 0.000 0.467 389 V N 2.913 122.766 119.914 -0.100 0.000 3.151 389 V HA 0.284 4.404 4.120 -0.001 0.000 0.241 389 V C 0.367 176.454 176.094 -0.012 0.000 1.173 389 V CA 0.411 62.684 62.300 -0.045 0.000 1.154 389 V CB 0.414 32.221 31.823 -0.027 0.000 0.898 389 V HN 0.850 9.040 8.190 0.000 0.000 0.473 390 N N -0.052 118.640 118.700 -0.015 0.000 2.533 390 N HA 0.320 5.060 4.740 -0.001 0.000 0.289 390 N C -2.456 173.055 175.510 0.002 0.000 1.103 390 N CA -1.533 51.520 53.050 0.005 0.000 0.877 390 N CB 2.415 40.905 38.487 0.004 0.000 1.419 390 N HN -0.116 8.264 8.380 0.000 0.000 0.517 391 P HA -0.051 4.369 4.420 0.000 0.000 0.221 391 P C 0.698 178.003 177.300 0.008 0.000 1.145 391 P CA 1.349 64.457 63.100 0.014 0.000 0.795 391 P CB 0.216 31.938 31.700 0.037 0.000 0.775 392 T N -4.597 109.963 114.554 0.010 0.000 3.223 392 T HA 0.119 4.468 4.350 -0.001 0.000 0.259 392 T C 0.470 175.172 174.700 0.004 0.000 1.015 392 T CA -0.375 61.729 62.100 0.007 0.000 0.908 392 T CB -0.587 68.287 68.868 0.010 0.000 1.054 392 T HN 0.028 8.268 8.240 0.000 0.000 0.567 393 Q N 1.734 121.535 119.800 0.002 0.000 2.563 393 Q HA 0.336 4.675 4.340 -0.001 0.000 0.232 393 Q C -0.544 175.455 176.000 -0.003 0.000 1.106 393 Q CA -0.527 55.276 55.803 -0.001 0.000 0.913 393 Q CB 0.427 29.164 28.738 -0.002 0.000 1.175 393 Q HN 0.453 8.723 8.270 0.000 0.000 0.540 394 K N 0.000 120.399 120.400 -0.002 0.000 2.780 394 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 394 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 394 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 394 K HN 0.000 8.250 8.250 0.000 0.000 0.543