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 2phe_1_C DATA FIRST_RESID 465 DATA SEQUENCE YGALDMADFE FEQMFTDALG IDEYGG 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 465 Y HA 0.000 nan 4.550 nan 0.000 0.201 465 Y C 0.000 175.891 175.900 -0.015 0.000 1.272 465 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 465 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 466 G N 0.656 109.524 108.800 0.115 0.000 2.440 466 G HA2 -0.117 3.853 3.960 0.017 0.000 0.218 466 G HA3 -0.117 3.853 3.960 0.017 0.000 0.218 466 G C 1.638 176.548 174.900 0.017 0.000 1.154 466 G CA 1.657 46.789 45.100 0.054 0.000 0.767 466 G HN 0.465 nan 8.290 nan 0.000 0.552 467 A N -0.502 122.315 122.820 -0.004 0.000 2.063 467 A HA 0.439 4.769 4.320 0.017 0.000 0.211 467 A C 2.184 179.745 177.584 -0.038 0.000 1.177 467 A CA 0.840 52.861 52.037 -0.026 0.000 0.759 467 A CB -0.165 18.814 19.000 -0.036 0.000 0.857 467 A HN 0.336 nan 8.150 nan 0.000 0.468 468 L N 0.458 121.661 121.223 -0.034 0.000 1.989 468 L HA -0.198 4.152 4.340 0.017 0.000 0.211 468 L C 1.925 178.795 176.870 0.001 0.000 1.071 468 L CA 2.815 57.635 54.840 -0.034 0.000 0.749 468 L CB -0.397 41.626 42.059 -0.061 0.000 0.890 468 L HN 0.457 nan 8.230 nan 0.000 0.431 469 D N -1.527 118.898 120.400 0.042 0.000 2.183 469 D HA -0.226 4.424 4.640 0.017 0.000 0.203 469 D C 2.254 178.568 176.300 0.024 0.000 0.969 469 D CA 1.207 55.238 54.000 0.051 0.000 0.842 469 D CB -0.013 40.823 40.800 0.059 0.000 0.957 469 D HN 0.390 nan 8.370 nan 0.000 0.484 470 M N -0.011 119.587 119.600 -0.004 0.000 2.067 470 M HA -0.080 4.410 4.480 0.017 0.000 0.260 470 M C 1.214 177.491 176.300 -0.037 0.000 1.069 470 M CA 1.624 56.916 55.300 -0.014 0.000 1.117 470 M CB -0.004 32.581 32.600 -0.024 0.000 1.334 470 M HN 0.065 nan 8.290 nan 0.000 0.407 471 A N -0.750 122.006 122.820 -0.106 0.000 2.840 471 A HA 0.070 4.401 4.320 0.017 0.000 0.269 471 A C 0.554 177.867 177.584 -0.451 0.000 1.439 471 A CA 0.555 52.443 52.037 -0.248 0.000 1.083 471 A CB -0.667 18.189 19.000 -0.239 0.000 1.019 471 A HN 0.665 nan 8.150 nan 0.000 0.607 472 D N -2.320 117.947 120.400 -0.222 0.000 2.409 472 D HA 0.108 4.758 4.640 0.017 0.000 0.301 472 D C 1.080 177.430 176.300 0.083 0.000 1.095 472 D CA -0.034 53.903 54.000 -0.106 0.000 0.929 472 D CB 0.022 40.866 40.800 0.073 0.000 1.623 472 D HN 0.214 nan 8.370 nan 0.000 0.506 473 F N 1.991 121.916 119.950 -0.043 0.000 2.216 473 F HA 0.087 4.626 4.527 0.020 0.000 0.300 473 F C 1.684 177.490 175.800 0.011 0.000 1.085 473 F CA 1.302 59.302 58.000 -0.001 0.000 1.326 473 F CB 0.193 39.187 39.000 -0.010 0.000 1.027 473 F HN -0.048 nan 8.300 nan 0.000 0.497 474 E N -1.060 119.170 120.200 0.051 0.000 2.502 474 E HA -0.096 4.264 4.350 0.017 0.000 0.194 474 E C 1.734 178.361 176.600 0.046 0.000 1.062 474 E CA -0.138 56.263 56.400 0.001 0.000 0.867 474 E CB -0.129 29.570 29.700 -0.002 0.000 0.888 474 E HN 0.312 nan 8.360 nan 0.000 0.510 475 F N 1.877 121.816 119.950 -0.018 0.000 2.186 475 F HA -0.129 4.399 4.527 0.001 0.000 0.299 475 F C 2.328 178.133 175.800 0.008 0.000 1.090 475 F CA 1.478 59.475 58.000 -0.005 0.000 1.307 475 F CB -0.312 38.673 39.000 -0.024 0.000 1.019 475 F HN 0.131 nan 8.300 nan 0.000 0.489 476 E N -0.333 119.944 120.200 0.129 0.000 2.347 476 E HA -0.219 4.141 4.350 0.017 0.000 0.196 476 E C 1.965 178.639 176.600 0.123 0.000 1.008 476 E CA 0.940 57.394 56.400 0.089 0.000 0.852 476 E CB -0.606 29.044 29.700 -0.083 0.000 0.783 476 E HN 0.541 nan 8.360 nan 0.000 0.505 477 Q N 0.104 119.947 119.800 0.071 0.000 2.124 477 Q HA -0.136 4.214 4.340 0.017 0.000 0.202 477 Q C 1.965 178.014 176.000 0.081 0.000 0.977 477 Q CA 1.660 57.494 55.803 0.051 0.000 0.850 477 Q CB 0.005 28.763 28.738 0.033 0.000 0.901 477 Q HN 0.456 nan 8.270 nan 0.000 0.429 478 M N -0.952 118.726 119.600 0.130 0.000 2.492 478 M HA 0.096 4.586 4.480 0.017 0.000 0.255 478 M C 1.240 177.607 176.300 0.112 0.000 1.139 478 M CA 0.092 55.456 55.300 0.108 0.000 1.096 478 M CB 0.294 32.970 32.600 0.126 0.000 1.360 478 M HN 0.276 nan 8.290 nan 0.000 0.480 479 F N 0.414 120.372 119.950 0.012 0.000 2.146 479 F HA -0.091 4.444 4.527 0.013 0.000 0.298 479 F C 1.451 177.238 175.800 -0.023 0.000 1.096 479 F CA 1.536 59.525 58.000 -0.019 0.000 1.275 479 F CB -0.174 38.807 39.000 -0.032 0.000 1.008 479 F HN -0.024 nan 8.300 nan 0.000 0.480 480 T N -0.779 113.805 114.554 0.049 0.000 3.235 480 T HA 0.072 4.432 4.350 0.017 0.000 0.251 480 T C 0.480 175.134 174.700 -0.076 0.000 1.060 480 T CA 0.745 62.812 62.100 -0.056 0.000 0.949 480 T CB -0.201 68.703 68.868 0.060 0.000 1.020 480 T HN 0.536 nan 8.240 nan 0.000 0.564 481 D N 0.559 120.913 120.400 -0.076 0.000 3.050 481 D HA 0.306 4.956 4.640 0.017 0.000 0.281 481 D C 2.001 178.256 176.300 -0.075 0.000 1.246 481 D CA 0.291 54.254 54.000 -0.062 0.000 1.073 481 D CB -0.375 40.412 40.800 -0.022 0.000 1.382 481 D HN 0.092 nan 8.370 nan 0.000 0.433 482 A N 0.195 122.976 122.820 -0.065 0.000 1.924 482 A HA 0.293 4.624 4.320 0.017 0.000 0.211 482 A C 1.937 179.457 177.584 -0.106 0.000 1.198 482 A CA 0.308 52.309 52.037 -0.060 0.000 0.657 482 A CB -0.536 18.451 19.000 -0.022 0.000 0.852 482 A HN 0.292 nan 8.150 nan 0.000 0.454 483 L N -0.079 121.040 121.223 -0.173 0.000 2.627 483 L HA 0.220 4.571 4.340 0.017 0.000 0.233 483 L C 0.858 177.486 176.870 -0.402 0.000 1.144 483 L CA 0.436 55.107 54.840 -0.281 0.000 0.892 483 L CB 0.263 42.109 42.059 -0.355 0.000 1.039 483 L HN 0.419 nan 8.230 nan 0.000 0.442 484 G N -0.328 108.294 108.800 -0.297 0.000 3.025 484 G HA2 0.466 4.436 3.960 0.017 0.000 0.305 484 G HA3 0.466 4.436 3.960 0.017 0.000 0.305 484 G C -0.272 174.546 174.900 -0.136 0.000 1.568 484 G CA -0.071 44.880 45.100 -0.248 0.000 0.916 484 G HN 0.095 nan 8.290 nan 0.000 0.502 485 I N 0.044 120.568 120.570 -0.076 0.000 5.390 485 I HA 0.081 4.261 4.170 0.017 0.000 0.377 485 I C 0.664 176.813 176.117 0.053 0.000 1.000 485 I CA 0.181 61.462 61.300 -0.031 0.000 1.665 485 I CB 0.407 38.369 38.000 -0.063 0.000 2.407 485 I HN 0.303 nan 8.210 nan 0.000 0.791 486 D N 1.294 121.704 120.400 0.016 0.000 2.289 486 D HA -0.084 4.566 4.640 0.017 0.000 0.207 486 D C 1.224 177.544 176.300 0.033 0.000 0.966 486 D CA 1.001 55.018 54.000 0.028 0.000 0.868 486 D CB 0.374 41.172 40.800 -0.003 0.000 0.943 486 D HN 0.429 nan 8.370 nan 0.000 0.514 487 E N -0.926 119.290 120.200 0.027 0.000 2.502 487 E HA -0.066 4.295 4.350 0.017 0.000 0.194 487 E C 0.954 177.585 176.600 0.050 0.000 1.062 487 E CA 0.061 56.471 56.400 0.017 0.000 0.867 487 E CB -0.313 29.384 29.700 -0.005 0.000 0.888 487 E HN 0.453 nan 8.360 nan 0.000 0.510 488 Y N 1.238 121.514 120.300 -0.040 0.000 2.373 488 Y HA 0.167 4.726 4.550 0.016 0.000 0.293 488 Y C 0.614 176.499 175.900 -0.024 0.000 1.129 488 Y CA 1.041 59.121 58.100 -0.032 0.000 1.226 488 Y CB 0.389 38.829 38.460 -0.034 0.000 1.000 488 Y HN -0.052 nan 8.280 nan 0.000 0.549 489 G N -0.768 107.924 108.800 -0.180 0.000 2.617 489 G HA2 0.483 4.453 3.960 0.017 0.000 0.305 489 G HA3 0.483 4.453 3.960 0.017 0.000 0.305 489 G C -0.478 174.363 174.900 -0.099 0.000 1.436 489 G CA -0.081 44.867 45.100 -0.253 0.000 1.036 489 G HN 0.846 nan 8.290 nan 0.000 0.589 490 G N 0.000 108.751 108.800 -0.082 0.000 5.446 490 G HA2 0.000 3.970 3.960 0.017 0.000 0.244 490 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 490 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 490 G HN 0.000 nan 8.290 nan 0.000 0.925