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 2a40_1_F DATA FIRST_RESID 433 DATA SEQUENCE SDARSDLLSA IRQGFQLRRV EE 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 433 S HA 0.000 nan 4.470 nan 0.000 0.327 433 S C 0.000 174.602 174.600 0.004 0.000 1.055 433 S CA 0.000 58.202 58.200 0.004 0.000 1.107 433 S CB 0.000 63.203 63.200 0.004 0.000 0.593 434 D N 2.406 122.808 120.400 0.003 0.000 2.654 434 D HA 0.750 5.390 4.640 0.000 0.000 0.255 434 D C 1.373 177.675 176.300 0.003 0.000 1.101 434 D CA -0.256 53.746 54.000 0.003 0.000 1.116 434 D CB 0.319 41.120 40.800 0.002 0.000 1.348 434 D HN 0.365 nan 8.370 nan 0.000 0.609 435 A N -0.525 122.296 122.820 0.003 0.000 1.978 435 A HA -0.187 4.133 4.320 0.000 0.000 0.220 435 A C 2.111 179.697 177.584 0.002 0.000 1.170 435 A CA 2.015 54.053 52.037 0.003 0.000 0.636 435 A CB -0.779 18.222 19.000 0.001 0.000 0.810 435 A HN 0.572 nan 8.150 nan 0.000 0.448 436 R N -0.891 119.610 120.500 0.002 0.000 2.073 436 R HA -0.054 4.286 4.340 0.000 0.000 0.229 436 R C 2.448 178.749 176.300 0.003 0.000 1.120 436 R CA 1.551 57.651 56.100 0.001 0.000 0.967 436 R CB -0.411 29.889 30.300 0.000 0.000 0.862 436 R HN 0.429 nan 8.270 nan 0.000 0.436 437 S N 0.513 116.215 115.700 0.003 0.000 2.359 437 S HA -0.157 4.313 4.470 0.000 0.000 0.224 437 S C 1.217 175.821 174.600 0.007 0.000 1.035 437 S CA 1.826 60.029 58.200 0.005 0.000 1.018 437 S CB -0.352 62.851 63.200 0.004 0.000 0.876 437 S HN 0.401 nan 8.310 nan 0.000 0.448 438 D N 0.924 121.328 120.400 0.007 0.000 2.117 438 D HA -0.079 4.561 4.640 0.000 0.000 0.197 438 D C 1.849 178.157 176.300 0.012 0.000 0.987 438 D CA 0.806 54.812 54.000 0.010 0.000 0.829 438 D CB -0.513 40.293 40.800 0.010 0.000 0.961 438 D HN 0.354 nan 8.370 nan 0.000 0.460 439 L N 0.528 121.756 121.223 0.008 0.000 2.027 439 L HA -0.073 4.268 4.340 0.000 0.000 0.206 439 L C 2.071 178.946 176.870 0.009 0.000 1.074 439 L CA 1.413 56.257 54.840 0.007 0.000 0.745 439 L CB -0.584 41.476 42.059 0.000 0.000 0.898 439 L HN 0.013 nan 8.230 nan 0.000 0.433 440 L N -0.969 120.258 121.223 0.007 0.000 2.131 440 L HA -0.181 4.159 4.340 0.000 0.000 0.210 440 L C 2.711 179.589 176.870 0.012 0.000 1.092 440 L CA 1.403 56.248 54.840 0.008 0.000 0.759 440 L CB -0.923 41.140 42.059 0.005 0.000 0.903 440 L HN 0.441 nan 8.230 nan 0.000 0.435 441 S N 0.059 115.767 115.700 0.014 0.000 2.368 441 S HA -0.152 4.318 4.470 0.000 0.000 0.224 441 S C 2.154 176.768 174.600 0.024 0.000 1.029 441 S CA 1.180 59.390 58.200 0.017 0.000 0.988 441 S CB -0.032 63.177 63.200 0.015 0.000 0.838 441 S HN 0.418 nan 8.310 nan 0.000 0.462 442 A N 1.333 124.171 122.820 0.029 0.000 1.898 442 A HA 0.068 4.388 4.320 0.000 0.000 0.216 442 A C 2.124 179.738 177.584 0.050 0.000 1.181 442 A CA 1.416 53.481 52.037 0.046 0.000 0.620 442 A CB -0.793 18.237 19.000 0.050 0.000 0.819 442 A HN 0.619 nan 8.150 nan 0.000 0.442 443 I N -0.663 119.927 120.570 0.033 0.000 2.208 443 I HA -0.292 3.879 4.170 0.000 0.000 0.245 443 I C 2.711 178.848 176.117 0.033 0.000 1.097 443 I CA 1.439 62.757 61.300 0.030 0.000 1.363 443 I CB -0.304 37.704 38.000 0.014 0.000 1.051 443 I HN 0.273 nan 8.210 nan 0.000 0.413 444 R N 0.265 120.781 120.500 0.026 0.000 2.120 444 R HA -0.179 4.161 4.340 0.000 0.000 0.234 444 R C 2.237 178.554 176.300 0.029 0.000 1.123 444 R CA 1.197 57.311 56.100 0.023 0.000 0.975 444 R CB -0.265 30.046 30.300 0.017 0.000 0.866 444 R HN 0.519 nan 8.270 nan 0.000 0.446 445 Q N -0.503 119.319 119.800 0.036 0.000 2.187 445 Q HA 0.073 4.413 4.340 0.000 0.000 0.199 445 Q C 0.862 176.892 176.000 0.050 0.000 0.957 445 Q CA 0.692 56.517 55.803 0.037 0.000 0.857 445 Q CB 0.389 29.149 28.738 0.036 0.000 0.929 445 Q HN 0.440 nan 8.270 nan 0.000 0.453 446 G N 0.189 109.037 108.800 0.079 0.000 2.500 446 G HA2 -0.179 3.781 3.960 0.000 0.000 0.209 446 G HA3 -0.179 3.781 3.960 0.000 0.000 0.209 446 G C -1.230 173.801 174.900 0.218 0.000 1.283 446 G CA -0.449 44.719 45.100 0.112 0.000 0.960 446 G HN 0.183 nan 8.290 nan 0.000 0.528 447 F N -0.256 119.694 119.950 -0.000 0.000 2.688 447 F HA 0.597 5.124 4.527 -0.000 0.000 0.308 447 F C -0.363 175.437 175.800 -0.000 0.000 1.117 447 F CA -0.371 57.629 58.000 -0.000 0.000 0.976 447 F CB 1.884 40.884 39.000 -0.000 0.000 1.291 447 F HN 0.697 nan 8.300 nan 0.000 0.439 448 Q N 5.953 125.458 119.800 -0.493 0.000 2.389 448 Q HA 0.442 4.782 4.340 0.000 0.000 0.244 448 Q C -1.475 174.519 176.000 -0.011 0.000 1.056 448 Q CA -0.290 55.372 55.803 -0.235 0.000 0.908 448 Q CB 0.480 29.034 28.738 -0.306 0.000 1.273 448 Q HN 0.658 nan 8.270 nan 0.000 0.471 449 L N 4.035 125.335 121.223 0.128 0.000 2.334 449 L HA 0.453 4.793 4.340 0.000 0.000 0.277 449 L C 0.363 177.284 176.870 0.084 0.000 1.075 449 L CA -0.681 54.262 54.840 0.171 0.000 0.804 449 L CB 1.052 43.199 42.059 0.147 0.000 1.174 449 L HN 0.522 nan 8.230 nan 0.000 0.438 450 R N 2.618 123.169 120.500 0.085 0.000 2.442 450 R HA 0.190 4.530 4.340 0.000 0.000 0.291 450 R C -0.202 176.120 176.300 0.037 0.000 1.069 450 R CA -0.627 55.502 56.100 0.049 0.000 1.022 450 R CB 0.431 30.761 30.300 0.049 0.000 0.976 450 R HN 0.435 nan 8.270 nan 0.000 0.443 451 R N 2.137 122.651 120.500 0.024 0.000 2.458 451 R HA 0.042 4.382 4.340 0.000 0.000 0.303 451 R C -0.276 176.034 176.300 0.017 0.000 1.013 451 R CA 0.075 56.187 56.100 0.019 0.000 1.026 451 R CB 0.524 30.831 30.300 0.012 0.000 0.948 451 R HN 0.306 nan 8.270 nan 0.000 0.417 452 V N 3.610 123.534 119.914 0.017 0.000 2.567 452 V HA 0.085 4.205 4.120 0.000 0.000 0.289 452 V C 0.405 176.505 176.094 0.010 0.000 1.049 452 V CA -0.435 61.873 62.300 0.013 0.000 0.969 452 V CB 1.659 33.489 31.823 0.013 0.000 0.995 452 V HN 0.587 nan 8.190 nan 0.000 0.471 453 E N 2.331 122.536 120.200 0.009 0.000 2.313 453 E HA 0.339 4.689 4.350 0.000 0.000 0.272 453 E C 0.152 176.756 176.600 0.006 0.000 1.038 453 E CA -0.314 56.090 56.400 0.007 0.000 0.863 453 E CB 0.704 30.408 29.700 0.006 0.000 1.060 453 E HN 0.718 nan 8.360 nan 0.000 0.402 454 E N 0.000 120.203 120.200 0.005 0.000 2.725 454 E HA 0.000 4.350 4.350 0.000 0.000 0.291 454 E CA 0.000 56.403 56.400 0.004 0.000 0.976 454 E CB 0.000 29.702 29.700 0.004 0.000 0.812 454 E HN 0.000 nan 8.360 nan 0.000 0.440