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 3lqv_1_P DATA FIRST_RESID 377 DATA SEQUENCE SMTPEQLQAW RWEREIDERN RPLSDEELDA MFPEGYKVL 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 377 S HA 0.000 nan 4.470 nan 0.000 0.327 377 S C 0.000 174.556 174.600 -0.073 0.000 1.055 377 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 377 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 378 M N 4.106 123.648 119.600 -0.097 0.000 2.274 378 M HA 0.022 4.502 4.480 0.001 0.000 0.377 378 M C 1.248 177.501 176.300 -0.079 0.000 1.428 378 M CA 0.622 55.866 55.300 -0.093 0.000 0.907 378 M CB 0.017 32.534 32.600 -0.139 0.000 1.974 378 M HN 0.836 nan 8.290 nan 0.000 0.479 379 T N 1.517 116.036 114.554 -0.059 0.000 2.701 379 T HA 0.162 4.512 4.350 0.001 0.000 0.303 379 T C -1.949 172.714 174.700 -0.061 0.000 1.030 379 T CA -1.437 60.632 62.100 -0.052 0.000 1.010 379 T CB 0.177 69.022 68.868 -0.038 0.000 1.007 379 T HN 0.420 nan 8.240 nan 0.000 0.532 380 P HA -0.075 nan 4.420 nan 0.000 0.216 380 P C 1.515 178.763 177.300 -0.086 0.000 1.150 380 P CA 0.960 64.021 63.100 -0.066 0.000 0.837 380 P CB 0.083 31.752 31.700 -0.051 0.000 0.786 381 E N -0.319 119.836 120.200 -0.074 0.000 2.072 381 E HA -0.203 4.147 4.350 0.001 0.000 0.190 381 E C 1.975 178.517 176.600 -0.095 0.000 0.982 381 E CA 0.972 57.320 56.400 -0.087 0.000 0.803 381 E CB -0.132 29.541 29.700 -0.044 0.000 0.755 381 E HN 0.293 nan 8.360 nan 0.000 0.453 382 Q N 0.185 119.950 119.800 -0.057 0.000 2.119 382 Q HA -0.094 4.247 4.340 0.001 0.000 0.201 382 Q C 2.415 178.408 176.000 -0.012 0.000 0.972 382 Q CA 0.830 56.617 55.803 -0.027 0.000 0.847 382 Q CB 0.043 28.768 28.738 -0.021 0.000 0.903 382 Q HN 0.321 nan 8.270 nan 0.000 0.433 383 L N 0.582 121.776 121.223 -0.049 0.000 2.042 383 L HA -0.263 4.078 4.340 0.001 0.000 0.210 383 L C 2.680 179.539 176.870 -0.020 0.000 1.076 383 L CA 1.424 56.253 54.840 -0.018 0.000 0.749 383 L CB -0.366 41.650 42.059 -0.070 0.000 0.893 383 L HN 0.351 nan 8.230 nan 0.000 0.432 384 Q N -0.173 119.501 119.800 -0.209 0.000 2.119 384 Q HA -0.202 4.139 4.340 0.001 0.000 0.201 384 Q C 2.267 177.835 176.000 -0.721 0.000 0.972 384 Q CA 1.488 56.968 55.803 -0.538 0.000 0.847 384 Q CB -0.025 28.320 28.738 -0.655 0.000 0.903 384 Q HN 0.505 nan 8.270 nan 0.000 0.433 385 A N 0.391 122.997 122.820 -0.357 0.000 1.883 385 A HA -0.221 4.099 4.320 0.001 0.000 0.217 385 A C 1.725 179.335 177.584 0.044 0.000 1.186 385 A CA 1.398 53.387 52.037 -0.080 0.000 0.624 385 A CB -1.400 17.617 19.000 0.029 0.000 0.822 385 A HN 0.778 nan 8.150 nan 0.000 0.444 386 W N 0.610 121.850 121.300 -0.100 0.000 2.342 386 W HA -0.177 4.483 4.660 -0.000 0.000 0.297 386 W C 2.388 178.883 176.519 -0.040 0.000 1.213 386 W CA 2.013 59.327 57.345 -0.051 0.000 1.251 386 W CB -0.115 29.310 29.460 -0.058 0.000 1.136 386 W HN 0.238 nan 8.180 nan 0.000 0.526 387 R N -0.935 119.569 120.500 0.008 0.000 2.066 387 R HA -0.191 4.150 4.340 0.001 0.000 0.232 387 R C 2.089 178.350 176.300 -0.065 0.000 1.131 387 R CA 1.898 57.924 56.100 -0.123 0.000 0.955 387 R CB -1.079 29.192 30.300 -0.049 0.000 0.851 387 R HN 0.210 nan 8.270 nan 0.000 0.432 388 W N 1.634 122.894 121.300 -0.067 0.000 2.338 388 W HA -0.150 4.510 4.660 0.001 0.000 0.304 388 W C 2.034 178.480 176.519 -0.122 0.000 1.212 388 W CA 0.594 57.895 57.345 -0.074 0.000 1.264 388 W CB -0.871 28.571 29.460 -0.031 0.000 1.142 388 W HN 0.113 nan 8.180 nan 0.000 0.512 389 E N 0.239 120.472 120.200 0.054 0.000 2.070 389 E HA -0.197 4.153 4.350 0.001 0.000 0.197 389 E C 2.092 178.589 176.600 -0.172 0.000 1.004 389 E CA 1.317 57.675 56.400 -0.070 0.000 0.805 389 E CB -0.483 29.152 29.700 -0.109 0.000 0.744 389 E HN 0.260 nan 8.360 nan 0.000 0.451 390 R N 0.778 121.072 120.500 -0.344 0.000 2.081 390 R HA -0.104 4.237 4.340 0.001 0.000 0.235 390 R C 2.268 178.469 176.300 -0.166 0.000 1.131 390 R CA 1.057 56.949 56.100 -0.348 0.000 0.960 390 R CB -0.561 29.394 30.300 -0.576 0.000 0.856 390 R HN 0.370 nan 8.270 nan 0.000 0.436 391 E N 0.604 120.751 120.200 -0.088 0.000 2.028 391 E HA -0.102 4.249 4.350 0.001 0.000 0.191 391 E C 2.130 178.713 176.600 -0.028 0.000 0.988 391 E CA 0.884 57.271 56.400 -0.023 0.000 0.799 391 E CB -0.203 29.532 29.700 0.059 0.000 0.755 391 E HN 0.175 nan 8.360 nan 0.000 0.447 392 I N 1.516 122.074 120.570 -0.020 0.000 2.315 392 I HA -0.310 3.860 4.170 0.001 0.000 0.251 392 I C 1.593 177.686 176.117 -0.041 0.000 1.125 392 I CA 1.180 62.461 61.300 -0.031 0.000 1.392 392 I CB -0.094 37.895 38.000 -0.020 0.000 1.065 392 I HN 0.088 nan 8.210 nan 0.000 0.424 393 D N -0.043 120.323 120.400 -0.057 0.000 2.123 393 D HA -0.186 4.454 4.640 0.001 0.000 0.200 393 D C 2.092 178.364 176.300 -0.047 0.000 0.976 393 D CA 0.856 54.824 54.000 -0.055 0.000 0.831 393 D CB -0.178 40.578 40.800 -0.073 0.000 0.974 393 D HN 0.194 nan 8.370 nan 0.000 0.469 394 E N 0.883 121.052 120.200 -0.051 0.000 2.153 394 E HA -0.083 4.268 4.350 0.001 0.000 0.194 394 E C 1.469 178.048 176.600 -0.034 0.000 0.988 394 E CA 0.932 57.307 56.400 -0.041 0.000 0.811 394 E CB 0.022 29.698 29.700 -0.041 0.000 0.746 394 E HN 0.138 nan 8.360 nan 0.000 0.466 395 R N -0.432 120.048 120.500 -0.035 0.000 2.310 395 R HA 0.139 4.480 4.340 0.001 0.000 0.202 395 R C 0.708 176.990 176.300 -0.030 0.000 0.933 395 R CA 0.418 56.498 56.100 -0.033 0.000 1.054 395 R CB 0.096 30.375 30.300 -0.036 0.000 0.985 395 R HN -0.028 nan 8.270 nan 0.000 0.489 396 N N 0.742 119.425 118.700 -0.028 0.000 2.305 396 N HA 0.027 4.768 4.740 0.001 0.000 0.248 396 N C -0.928 174.570 175.510 -0.019 0.000 1.290 396 N CA -0.253 52.783 53.050 -0.023 0.000 0.873 396 N CB 0.532 39.005 38.487 -0.023 0.000 1.261 396 N HN 0.121 nan 8.380 nan 0.000 0.504 397 R N 0.430 120.918 120.500 -0.021 0.000 2.539 397 R HA 0.489 4.829 4.340 0.001 0.000 0.275 397 R C -2.134 174.158 176.300 -0.013 0.000 1.077 397 R CA -1.183 54.907 56.100 -0.017 0.000 1.097 397 R CB -0.537 29.752 30.300 -0.019 0.000 1.018 397 R HN -0.008 nan 8.270 nan 0.000 0.483 398 P HA 0.092 nan 4.420 nan 0.000 0.271 398 P C -0.951 176.347 177.300 -0.005 0.000 1.216 398 P CA -0.345 62.752 63.100 -0.004 0.000 0.776 398 P CB 0.568 32.267 31.700 -0.002 0.000 0.881 399 L N 1.942 123.165 121.223 -0.001 0.000 2.322 399 L HA 0.289 4.630 4.340 0.001 0.000 0.279 399 L C 1.142 178.015 176.870 0.005 0.000 1.036 399 L CA -0.592 54.246 54.840 -0.002 0.000 0.807 399 L CB 0.745 42.802 42.059 -0.004 0.000 1.226 399 L HN 0.482 nan 8.230 nan 0.000 0.433 400 S N 0.681 116.383 115.700 0.002 0.000 2.580 400 S HA 0.088 4.559 4.470 0.001 0.000 0.266 400 S C 0.729 175.339 174.600 0.017 0.000 1.354 400 S CA -0.568 57.637 58.200 0.008 0.000 1.008 400 S CB 0.815 64.017 63.200 0.004 0.000 0.898 400 S HN 0.587 nan 8.310 nan 0.000 0.555 401 D N 0.508 120.921 120.400 0.023 0.000 2.219 401 D HA -0.108 4.533 4.640 0.001 0.000 0.205 401 D C 1.795 178.118 176.300 0.037 0.000 0.970 401 D CA 1.280 55.301 54.000 0.036 0.000 0.851 401 D CB -0.102 40.716 40.800 0.031 0.000 0.943 401 D HN 0.881 nan 8.370 nan 0.000 0.488 402 E N 1.373 121.585 120.200 0.022 0.000 2.046 402 E HA -0.191 4.159 4.350 0.001 0.000 0.190 402 E C 1.947 178.550 176.600 0.004 0.000 0.982 402 E CA 0.834 57.243 56.400 0.016 0.000 0.800 402 E CB 0.054 29.759 29.700 0.008 0.000 0.756 402 E HN 0.194 nan 8.360 nan 0.000 0.449 403 E N 0.112 120.308 120.200 -0.006 0.000 2.023 403 E HA -0.235 4.115 4.350 0.001 0.000 0.196 403 E C 2.167 178.737 176.600 -0.050 0.000 1.003 403 E CA 1.266 57.648 56.400 -0.031 0.000 0.809 403 E CB -0.180 29.500 29.700 -0.032 0.000 0.755 403 E HN 0.270 nan 8.360 nan 0.000 0.449 404 L N 1.866 123.082 121.223 -0.012 0.000 2.013 404 L HA -0.249 4.092 4.340 0.001 0.000 0.212 404 L C 1.967 178.878 176.870 0.068 0.000 1.073 404 L CA 2.061 56.916 54.840 0.025 0.000 0.753 404 L CB -0.753 41.386 42.059 0.133 0.000 0.890 404 L HN 0.281 nan 8.230 nan 0.000 0.432 405 D N -0.991 119.482 120.400 0.121 0.000 2.149 405 D HA -0.161 4.480 4.640 0.001 0.000 0.198 405 D C 2.022 178.368 176.300 0.077 0.000 0.990 405 D CA 1.383 55.486 54.000 0.172 0.000 0.839 405 D CB 0.187 41.053 40.800 0.109 0.000 0.948 405 D HN 0.440 nan 8.370 nan 0.000 0.460 406 A N 0.774 123.582 122.820 -0.020 0.000 2.070 406 A HA -0.147 4.174 4.320 0.001 0.000 0.220 406 A C 2.056 179.545 177.584 -0.157 0.000 1.159 406 A CA 0.990 52.989 52.037 -0.062 0.000 0.656 406 A CB -0.287 18.676 19.000 -0.062 0.000 0.800 406 A HN 0.141 nan 8.150 nan 0.000 0.453 407 M N -1.372 118.014 119.600 -0.356 0.000 2.492 407 M HA 0.190 4.671 4.480 0.001 0.000 0.262 407 M C -0.556 175.352 176.300 -0.654 0.000 1.090 407 M CA 0.583 55.511 55.300 -0.620 0.000 1.110 407 M CB -0.872 31.140 32.600 -0.981 0.000 1.407 407 M HN 0.294 nan 8.290 nan 0.000 0.470 408 F N 1.285 121.196 119.950 -0.065 0.000 2.508 408 F HA 0.528 5.056 4.527 0.001 0.000 0.325 408 F C -1.574 174.197 175.800 -0.049 0.000 1.090 408 F CA -2.801 55.137 58.000 -0.103 0.000 0.945 408 F CB 0.006 38.923 39.000 -0.137 0.000 1.156 408 F HN -0.040 nan 8.300 nan 0.000 0.463 409 P HA 0.191 nan 4.420 nan 0.000 0.275 409 P C -0.583 176.856 177.300 0.232 0.000 1.266 409 P CA -0.508 62.684 63.100 0.154 0.000 0.793 409 P CB 0.790 32.580 31.700 0.150 0.000 1.074 410 E N -0.990 119.322 120.200 0.185 0.000 2.428 410 E HA 0.297 4.647 4.350 0.001 0.000 0.257 410 E C 0.732 177.460 176.600 0.214 0.000 1.197 410 E CA 0.520 57.021 56.400 0.169 0.000 0.974 410 E CB -0.282 29.473 29.700 0.092 0.000 0.976 410 E HN 0.815 nan 8.360 nan 0.000 0.463 411 G N 0.816 109.672 108.800 0.093 0.000 2.137 411 G HA2 -0.274 3.686 3.960 0.001 0.000 0.237 411 G HA3 -0.274 3.686 3.960 0.001 0.000 0.237 411 G C -0.760 173.940 174.900 -0.334 0.000 1.002 411 G CA -0.042 45.000 45.100 -0.097 0.000 0.702 411 G HN 0.380 nan 8.290 nan 0.000 0.515 412 Y N -0.544 119.738 120.300 -0.029 0.000 2.409 412 Y HA 0.637 5.188 4.550 0.001 0.000 0.343 412 Y C 0.406 176.261 175.900 -0.075 0.000 0.973 412 Y CA -0.999 57.060 58.100 -0.067 0.000 1.064 412 Y CB 1.846 40.235 38.460 -0.117 0.000 1.207 412 Y HN 0.011 nan 8.280 nan 0.000 0.452 413 K N 2.815 123.235 120.400 0.033 0.000 2.235 413 K HA 0.506 4.826 4.320 0.001 0.000 0.266 413 K C -1.170 175.423 176.600 -0.013 0.000 0.980 413 K CA -0.620 55.667 56.287 0.001 0.000 0.849 413 K CB 1.269 33.756 32.500 -0.021 0.000 1.098 413 K HN 0.529 nan 8.250 nan 0.000 0.445 414 V N 6.224 126.123 119.914 -0.025 0.000 2.479 414 V HA 0.045 4.166 4.120 0.001 0.000 0.281 414 V C 0.897 176.974 176.094 -0.028 0.000 1.031 414 V CA -0.084 62.191 62.300 -0.043 0.000 1.038 414 V CB 0.250 32.051 31.823 -0.036 0.000 0.981 414 V HN 0.682 nan 8.190 nan 0.000 0.478 415 L N 0.000 121.204 121.223 -0.031 0.000 2.949 415 L HA 0.000 4.341 4.340 0.001 0.000 0.249 415 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 415 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 415 L HN 0.000 nan 8.230 nan 0.000 0.502