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 9pai_1_B DATA FIRST_RESID 365 DATA SEQUENCE MAPEEIIMDR PFLFVVRHNP TGTVLFMGQV MEP 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 365 M HA 0.000 nan 4.480 nan 0.000 0.227 365 M C 0.000 176.297 176.300 -0.005 0.000 1.140 365 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 365 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 366 A N 2.310 125.126 122.820 -0.006 0.000 2.565 366 A HA 0.961 5.281 4.320 0.000 0.000 0.298 366 A C -2.664 174.916 177.584 -0.007 0.000 1.062 366 A CA -0.753 51.280 52.037 -0.007 0.000 0.723 366 A CB 1.181 20.176 19.000 -0.007 0.000 1.282 366 A HN 0.479 nan 8.150 nan 0.000 0.400 367 P HA 0.495 nan 4.420 nan 0.000 0.276 367 P C -0.309 176.985 177.300 -0.009 0.000 1.261 367 P CA -0.361 62.734 63.100 -0.008 0.000 0.800 367 P CB 0.595 32.289 31.700 -0.009 0.000 1.066 368 E N 0.734 120.929 120.200 -0.008 0.000 2.868 368 E HA -0.122 4.228 4.350 0.000 0.000 0.246 368 E C 0.039 176.632 176.600 -0.012 0.000 0.962 368 E CA 0.581 56.976 56.400 -0.009 0.000 0.955 368 E CB -0.120 29.576 29.700 -0.007 0.000 0.903 368 E HN 0.292 nan 8.360 nan 0.000 0.524 369 E N 4.352 124.545 120.200 -0.012 0.000 2.313 369 E HA 0.249 4.600 4.350 0.000 0.000 0.276 369 E C -0.653 175.937 176.600 -0.018 0.000 1.031 369 E CA -0.504 55.886 56.400 -0.016 0.000 0.857 369 E CB 0.723 30.415 29.700 -0.014 0.000 1.040 369 E HN 0.623 nan 8.360 nan 0.000 0.408 370 I N 6.480 127.035 120.570 -0.026 0.000 2.466 370 I HA 0.263 4.433 4.170 0.000 0.000 0.279 370 I C -1.238 174.853 176.117 -0.044 0.000 1.033 370 I CA -0.797 60.484 61.300 -0.031 0.000 1.123 370 I CB 0.763 38.742 38.000 -0.034 0.000 1.237 370 I HN 0.509 nan 8.210 nan 0.000 0.460 371 I N 8.130 128.679 120.570 -0.034 0.000 2.385 371 I HA 0.373 4.543 4.170 0.000 0.000 0.294 371 I C -0.245 175.846 176.117 -0.043 0.000 0.988 371 I CA -0.260 61.017 61.300 -0.039 0.000 1.265 371 I CB 1.469 39.458 38.000 -0.017 0.000 1.388 371 I HN 0.511 nan 8.210 nan 0.000 0.480 372 M N 6.242 125.796 119.600 -0.076 0.000 3.344 372 M HA 0.190 4.670 4.480 0.000 0.000 0.224 372 M C 0.427 176.760 176.300 0.054 0.000 1.164 372 M CA -0.115 55.136 55.300 -0.081 0.000 1.135 372 M CB -0.867 31.496 32.600 -0.395 0.000 1.228 372 M HN 0.712 nan 8.290 nan 0.000 0.586 373 D N -0.201 120.236 120.400 0.062 0.000 2.347 373 D HA -0.044 4.596 4.640 0.000 0.000 0.213 373 D C 0.905 177.268 176.300 0.106 0.000 0.985 373 D CA 0.407 54.453 54.000 0.077 0.000 0.879 373 D CB 0.457 41.282 40.800 0.042 0.000 0.919 373 D HN 0.254 nan 8.370 nan 0.000 0.526 374 R N 0.720 121.300 120.500 0.133 0.000 2.782 374 R HA 0.434 4.774 4.340 0.000 0.000 0.258 374 R C -2.742 173.667 176.300 0.182 0.000 1.055 374 R CA -2.057 54.116 56.100 0.121 0.000 1.065 374 R CB -0.825 29.529 30.300 0.089 0.000 1.172 374 R HN -0.158 nan 8.270 nan 0.000 0.510 375 P HA 0.083 nan 4.420 nan 0.000 0.266 375 P C -0.906 176.432 177.300 0.065 0.000 1.215 375 P CA 0.140 63.241 63.100 0.001 0.000 0.763 375 P CB -0.061 31.619 31.700 -0.034 0.000 0.806 376 F N 2.892 122.881 119.950 0.065 0.000 2.585 376 F HA 0.779 5.306 4.527 0.000 0.000 0.350 376 F C -0.854 175.016 175.800 0.116 0.000 1.074 376 F CA -1.779 56.269 58.000 0.079 0.000 1.032 376 F CB 0.362 39.409 39.000 0.078 0.000 1.330 376 F HN 0.129 nan 8.300 nan 0.000 0.495 377 L N 1.537 122.982 121.223 0.370 0.000 2.342 377 L HA 0.731 5.071 4.340 0.000 0.000 0.271 377 L C -1.367 175.784 176.870 0.468 0.000 1.008 377 L CA -0.920 54.065 54.840 0.241 0.000 0.818 377 L CB 1.873 44.001 42.059 0.115 0.000 1.296 377 L HN 0.707 nan 8.230 nan 0.000 0.427 378 F N 3.002 123.065 119.950 0.189 0.000 2.574 378 F HA 0.802 5.329 4.527 0.000 0.000 0.313 378 F C -1.760 174.116 175.800 0.127 0.000 1.130 378 F CA -1.026 57.088 58.000 0.191 0.000 0.936 378 F CB 1.344 40.500 39.000 0.261 0.000 1.219 378 F HN 0.128 nan 8.300 nan 0.000 0.445 379 V N 5.044 125.083 119.914 0.209 0.000 2.409 379 V HA 0.455 4.575 4.120 0.000 0.000 0.290 379 V C -0.865 175.345 176.094 0.192 0.000 1.017 379 V CA -0.885 61.480 62.300 0.108 0.000 0.841 379 V CB 1.447 33.303 31.823 0.054 0.000 1.003 379 V HN 0.891 nan 8.190 nan 0.000 0.426 380 V N 7.775 127.837 119.914 0.245 0.000 2.383 380 V HA 0.798 4.918 4.120 0.000 0.000 0.275 380 V C 0.051 176.257 176.094 0.187 0.000 1.036 380 V CA -0.167 62.278 62.300 0.242 0.000 0.889 380 V CB 1.175 33.188 31.823 0.317 0.000 0.985 380 V HN 1.051 nan 8.190 nan 0.000 0.459 381 R N 4.419 125.002 120.500 0.138 0.000 2.799 381 R HA 0.499 4.839 4.340 0.000 0.000 0.270 381 R C -1.061 175.311 176.300 0.120 0.000 1.010 381 R CA -0.891 55.280 56.100 0.118 0.000 0.916 381 R CB 1.247 31.596 30.300 0.081 0.000 1.228 381 R HN 0.762 nan 8.270 nan 0.000 0.469 382 H N 2.088 121.181 119.070 0.039 0.000 2.872 382 H HA 0.166 4.722 4.556 0.000 0.000 0.273 382 H C -0.316 175.026 175.328 0.023 0.000 1.205 382 H CA 0.039 56.106 56.048 0.032 0.000 1.342 382 H CB 0.597 30.373 29.762 0.023 0.000 1.469 382 H HN 0.784 nan 8.280 nan 0.000 0.487 383 N N 4.738 123.354 118.700 -0.140 0.000 2.037 383 N HA -0.185 4.555 4.740 0.000 0.000 0.196 383 N C -0.927 174.563 175.510 -0.033 0.000 1.034 383 N CA 1.670 54.675 53.050 -0.074 0.000 0.861 383 N CB -0.551 37.885 38.487 -0.085 0.000 1.039 383 N HN 0.526 nan 8.380 nan 0.000 0.427 384 P HA -0.180 nan 4.420 nan 0.000 0.216 384 P C 1.386 178.755 177.300 0.116 0.000 1.157 384 P CA 1.767 64.887 63.100 0.032 0.000 0.880 384 P CB -0.186 31.548 31.700 0.055 0.000 0.791 385 T N -5.948 108.755 114.554 0.248 0.000 3.057 385 T HA 0.288 4.638 4.350 0.000 0.000 0.254 385 T C 1.422 176.182 174.700 0.100 0.000 1.094 385 T CA 0.447 62.640 62.100 0.155 0.000 1.088 385 T CB -0.748 68.191 68.868 0.119 0.000 0.934 385 T HN 0.257 nan 8.240 nan 0.000 0.497 386 G N 1.665 110.533 108.800 0.112 0.000 2.225 386 G HA2 -0.216 3.744 3.960 0.000 0.000 0.264 386 G HA3 -0.216 3.744 3.960 0.000 0.000 0.264 386 G C -0.020 174.913 174.900 0.056 0.000 1.060 386 G CA 0.090 45.229 45.100 0.065 0.000 0.833 386 G HN 0.661 nan 8.290 nan 0.000 0.498 387 T N 0.790 115.394 114.554 0.084 0.000 2.747 387 T HA 0.429 4.779 4.350 0.000 0.000 0.301 387 T C 0.742 175.462 174.700 0.033 0.000 0.952 387 T CA -0.348 61.774 62.100 0.037 0.000 0.983 387 T CB 1.777 70.651 68.868 0.009 0.000 0.930 387 T HN 0.436 nan 8.240 nan 0.000 0.494 388 V N 6.488 126.403 119.914 0.000 0.000 2.364 388 V HA 0.072 4.192 4.120 0.000 0.000 0.252 388 V C 1.455 177.506 176.094 -0.071 0.000 1.075 388 V CA 0.141 62.436 62.300 -0.008 0.000 1.033 388 V CB -0.613 31.199 31.823 -0.018 0.000 1.116 388 V HN 0.858 nan 8.190 nan 0.000 0.488 389 L N 4.373 125.555 121.223 -0.068 0.000 2.023 389 L HA 0.159 4.499 4.340 0.000 0.000 0.205 389 L C 0.315 176.828 176.870 -0.595 0.000 1.073 389 L CA 1.619 56.281 54.840 -0.296 0.000 0.745 389 L CB -0.095 41.888 42.059 -0.128 0.000 0.900 389 L HN 0.416 nan 8.230 nan 0.000 0.435 390 F N -1.656 118.313 119.950 0.032 0.000 2.599 390 F HA 0.592 5.119 4.527 0.000 0.000 0.311 390 F C -0.137 175.618 175.800 -0.075 0.000 1.076 390 F CA -0.675 57.330 58.000 0.009 0.000 0.937 390 F CB 1.715 40.765 39.000 0.083 0.000 1.282 390 F HN -0.274 nan 8.300 nan 0.000 0.460 391 M N 0.871 120.466 119.600 -0.008 0.000 2.572 391 M HA 0.779 5.259 4.480 0.000 0.000 0.299 391 M C -0.559 175.365 176.300 -0.626 0.000 1.205 391 M CA -0.686 54.438 55.300 -0.293 0.000 0.876 391 M CB 2.909 35.403 32.600 -0.177 0.000 1.728 391 M HN 0.783 nan 8.290 nan 0.000 0.458 392 G N 0.941 109.090 108.800 -1.084 0.000 2.720 392 G HA2 0.526 4.486 3.960 0.000 0.000 0.295 392 G HA3 0.526 4.486 3.960 0.000 0.000 0.295 392 G C -2.272 172.335 174.900 -0.488 0.000 1.437 392 G CA -0.397 44.050 45.100 -1.088 0.000 0.886 392 G HN 0.621 nan 8.290 nan 0.000 0.509 393 Q N 1.226 120.918 119.800 -0.181 0.000 2.464 393 Q HA 0.494 4.834 4.340 0.000 0.000 0.256 393 Q C -1.216 174.721 176.000 -0.105 0.000 1.020 393 Q CA -0.515 55.219 55.803 -0.116 0.000 0.716 393 Q CB 1.779 30.461 28.738 -0.094 0.000 1.230 393 Q HN 0.352 nan 8.270 nan 0.000 0.494 394 V N 5.960 125.722 119.914 -0.253 0.000 2.339 394 V HA 0.122 4.242 4.120 0.000 0.000 0.261 394 V C 0.755 176.660 176.094 -0.315 0.000 1.058 394 V CA -0.210 61.882 62.300 -0.346 0.000 0.897 394 V CB 0.884 32.251 31.823 -0.760 0.000 1.052 394 V HN 0.907 nan 8.190 nan 0.000 0.480 395 M N 2.187 121.696 119.600 -0.151 0.000 2.486 395 M HA 0.277 4.757 4.480 0.000 0.000 0.264 395 M C 0.716 176.981 176.300 -0.059 0.000 1.125 395 M CA 0.712 55.956 55.300 -0.093 0.000 1.144 395 M CB -0.157 32.410 32.600 -0.056 0.000 1.353 395 M HN 0.742 nan 8.290 nan 0.000 0.466 396 E N 1.318 121.486 120.200 -0.053 0.000 2.454 396 E HA 0.357 4.707 4.350 0.000 0.000 0.315 396 E C -2.436 174.154 176.600 -0.016 0.000 0.907 396 E CA -0.867 55.520 56.400 -0.022 0.000 0.797 396 E CB 1.577 31.269 29.700 -0.012 0.000 1.396 396 E HN 0.072 nan 8.360 nan 0.000 0.389 397 P HA 0.000 nan 4.420 nan 0.000 0.216 397 P CA 0.000 63.106 63.100 0.009 0.000 0.800 397 P CB 0.000 31.724 31.700 0.040 0.000 0.726