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 1jy4_8_B DATA FIRST_RESID 1 DATA SEQUENCE RGECKFTVXG RTALNTXAVQ KWHFVLXGYK CEILA 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 1 R HA 0.000 4.361 4.340 0.035 0.000 0.208 1 R C 0.000 176.316 176.300 0.026 0.000 0.893 1 R CA 0.000 56.121 56.100 0.035 0.000 0.921 1 R CB 0.000 30.317 30.300 0.028 0.000 0.687 2 G N 5.534 114.350 108.800 0.027 0.000 2.596 2 G HA2 -0.280 3.692 3.960 0.019 0.000 0.258 2 G HA3 -0.280 3.688 3.960 0.012 0.000 0.258 2 G C -0.858 174.055 174.900 0.023 0.000 1.207 2 G CA -0.328 44.783 45.100 0.020 0.000 0.954 2 G HN 0.128 8.436 8.290 0.030 0.000 0.551 3 E N 3.428 123.635 120.200 0.012 0.000 2.183 3 E HA 0.314 4.677 4.350 0.022 0.000 0.250 3 E C -1.379 175.218 176.600 -0.004 0.000 0.901 3 E CA -0.740 55.665 56.400 0.009 0.000 0.741 3 E CB 0.412 30.113 29.700 0.002 0.000 1.182 3 E HN 0.077 8.440 8.360 0.004 0.000 0.425 4 C N 2.184 121.489 119.300 0.009 0.000 2.456 4 C HA 0.206 4.633 4.460 -0.055 0.000 0.325 4 C C -1.562 173.420 174.990 -0.013 0.000 1.217 4 C CA -1.056 57.950 59.018 -0.021 0.000 1.687 4 C CB 2.365 30.099 27.740 -0.010 0.000 2.270 4 C HN 0.498 8.750 8.230 0.035 0.000 0.499 5 K N 4.939 125.288 120.400 -0.084 0.000 2.358 5 K HA 0.306 4.745 4.320 -0.026 -0.134 0.260 5 K C -1.716 174.796 176.600 -0.146 0.000 0.956 5 K CA -1.223 55.015 56.287 -0.081 0.000 0.834 5 K CB 1.134 33.576 32.500 -0.098 0.000 1.102 5 K HN -0.019 8.151 8.250 -0.133 0.000 0.431 6 F N 5.054 124.916 119.950 -0.146 0.000 2.422 6 F HA 0.198 4.661 4.527 -0.106 0.000 0.333 6 F C -1.268 174.400 175.800 -0.219 0.000 1.095 6 F CA -0.086 57.825 58.000 -0.148 0.000 1.038 6 F CB 3.514 42.440 39.000 -0.123 0.000 1.156 6 F HN 0.398 8.756 8.300 0.097 0.000 0.483 7 T N 5.797 120.381 114.554 0.050 0.000 3.060 7 T HA 0.290 4.707 4.350 -0.143 -0.153 0.367 7 T C -1.348 173.354 174.700 0.004 0.000 1.229 7 T CA -0.177 61.893 62.100 -0.050 0.000 1.104 7 T CB 0.263 69.086 68.868 -0.075 0.000 1.083 7 T HN 0.149 8.438 8.240 0.082 0.000 0.524 11 R N 2.078 122.416 120.500 -0.270 0.000 2.294 11 R HA 0.381 4.528 4.340 -0.411 -0.054 0.319 11 R C -0.967 175.006 176.300 -0.546 0.000 0.984 11 R CA -1.364 54.416 56.100 -0.533 0.000 0.861 11 R CB 0.737 30.392 30.300 -1.075 0.000 1.104 11 R HN -0.455 7.572 8.270 -0.239 0.100 0.451 12 T N 7.097 121.403 114.554 -0.413 0.000 2.739 12 T HA 0.261 4.562 4.350 -0.334 -0.151 0.298 12 T C -1.091 173.337 174.700 -0.452 0.000 0.929 12 T CA 0.758 62.650 62.100 -0.346 0.000 1.014 12 T CB -0.256 68.492 68.868 -0.201 0.000 0.914 12 T HN -0.077 7.975 8.240 -0.314 0.000 0.509 13 A N 8.675 131.122 122.820 -0.623 0.000 2.304 13 A HA 1.114 5.332 4.320 -0.554 -0.231 0.314 13 A C -2.379 175.046 177.584 -0.264 0.000 1.187 13 A CA -2.035 49.556 52.037 -0.743 0.000 0.810 13 A CB 2.584 20.413 19.000 -1.951 0.000 1.183 13 A HN 0.314 8.136 8.150 -0.548 0.000 0.487 14 L N -0.808 120.362 121.223 -0.088 0.000 2.309 14 L HA 0.899 5.383 4.340 0.016 -0.135 0.261 14 L C -1.803 175.114 176.870 0.078 0.000 1.021 14 L CA -1.829 53.014 54.840 0.005 0.000 0.823 14 L CB 3.800 45.849 42.059 -0.016 0.000 1.366 14 L HN 0.180 8.387 8.230 -0.038 0.000 0.423 15 N N 0.410 119.158 118.700 0.079 0.000 2.457 15 N HA 0.456 5.267 4.740 0.118 0.000 0.250 15 N C -0.506 175.045 175.510 0.068 0.000 0.982 15 N CA -0.474 52.631 53.050 0.092 0.000 0.941 15 N CB 1.129 39.669 38.487 0.090 0.000 1.120 15 N HN -0.056 8.362 8.380 0.064 0.000 0.505 19 V N -1.906 118.043 119.914 0.058 0.000 2.815 19 V HA 0.383 4.538 4.120 0.057 0.000 0.314 19 V C -1.561 174.592 176.094 0.098 0.000 1.064 19 V CA -1.421 60.919 62.300 0.067 0.000 0.952 19 V CB 2.674 34.534 31.823 0.062 0.000 1.020 19 V HN -0.554 7.566 8.190 0.059 0.106 0.439 20 Q N 2.008 121.877 119.800 0.115 0.000 2.278 20 Q HA 0.226 4.686 4.340 0.199 0.000 0.257 20 Q C -1.131 175.012 176.000 0.238 0.000 0.928 20 Q CA -0.834 55.083 55.803 0.190 0.000 0.932 20 Q CB 1.894 30.738 28.738 0.178 0.000 1.221 20 Q HN 0.458 8.782 8.270 0.090 0.000 0.434 21 K N 5.009 125.586 120.400 0.294 0.000 2.425 21 K HA 0.236 4.707 4.320 0.252 0.000 0.259 21 K C -1.872 174.949 176.600 0.370 0.000 0.978 21 K CA -0.426 56.037 56.287 0.295 0.000 0.883 21 K CB 2.037 34.686 32.500 0.248 0.000 1.110 21 K HN 0.120 8.536 8.250 0.276 0.000 0.436 22 W N 6.628 127.979 121.300 0.085 0.000 2.424 22 W HA 0.265 4.951 4.660 0.045 0.000 0.318 22 W C -1.590 174.950 176.519 0.035 0.000 1.016 22 W CA -1.087 56.304 57.345 0.075 0.000 1.268 22 W CB 2.071 31.629 29.460 0.163 0.000 1.297 22 W HN 0.438 8.836 8.180 0.363 0.000 0.428 23 H N 3.880 122.969 119.070 0.031 0.000 2.466 23 H HA 0.393 5.106 4.556 0.261 0.000 0.338 23 H C -1.599 173.683 175.328 -0.078 0.000 1.091 23 H CA -0.576 55.520 56.048 0.080 0.000 1.207 23 H CB 3.009 32.781 29.762 0.016 0.000 1.466 23 H HN 0.364 8.661 8.280 0.027 0.000 0.493 24 F N 2.625 122.673 119.950 0.163 0.000 2.449 24 F HA 0.226 4.827 4.527 0.123 0.000 0.342 24 F C -1.340 174.533 175.800 0.122 0.000 1.127 24 F CA -1.010 57.072 58.000 0.136 0.000 0.975 24 F CB 1.919 41.002 39.000 0.139 0.000 1.146 24 F HN 0.694 9.302 8.300 0.513 0.000 0.444 25 V N 2.437 122.479 119.914 0.213 0.000 2.483 25 V HA 0.516 4.862 4.120 0.193 -0.110 0.297 25 V C -1.793 174.387 176.094 0.144 0.000 1.027 25 V CA -1.688 60.712 62.300 0.165 0.000 0.855 25 V CB 1.681 33.566 31.823 0.103 0.000 0.995 25 V HN 0.215 8.487 8.190 0.135 0.000 0.424 29 Y N 3.724 124.050 120.300 0.043 0.000 2.454 29 Y HA 0.089 4.663 4.550 0.039 0.000 0.345 29 Y C -1.475 174.469 175.900 0.073 0.000 0.970 29 Y CA -1.613 56.517 58.100 0.049 0.000 1.204 29 Y CB 0.130 38.618 38.460 0.047 0.000 1.122 29 Y HN -0.506 7.986 8.280 0.520 0.100 0.514 30 K N 4.481 124.967 120.400 0.143 0.000 2.483 30 K HA 0.679 5.313 4.320 0.204 -0.192 0.256 30 K C -1.475 175.196 176.600 0.119 0.000 0.961 30 K CA -1.597 54.780 56.287 0.151 0.000 0.873 30 K CB 1.153 33.726 32.500 0.121 0.000 1.107 30 K HN 0.110 8.391 8.250 0.051 0.000 0.432 31 C N 5.866 125.266 119.300 0.168 0.000 2.382 31 C HA 0.306 4.791 4.460 0.040 0.000 0.327 31 C C -1.834 173.246 174.990 0.150 0.000 1.250 31 C CA -0.841 58.231 59.018 0.090 0.000 1.707 31 C CB 2.485 30.206 27.740 -0.032 0.000 2.272 31 C HN 0.549 8.936 8.230 0.262 0.000 0.506 32 E N 6.708 126.939 120.200 0.052 0.000 2.191 32 E HA 0.537 4.893 4.350 0.010 0.000 0.263 32 E C -1.299 175.297 176.600 -0.006 0.000 0.881 32 E CA -0.996 55.398 56.400 -0.010 0.000 0.757 32 E CB 2.374 32.025 29.700 -0.082 0.000 1.147 32 E HN 0.305 8.672 8.360 0.013 0.000 0.414 33 I N 2.590 123.193 120.570 0.055 0.000 2.478 33 I HA 0.511 4.683 4.170 0.003 0.000 0.287 33 I C -2.370 173.798 176.117 0.085 0.000 1.042 33 I CA -0.852 60.482 61.300 0.056 0.000 1.067 33 I CB 2.278 40.307 38.000 0.050 0.000 1.233 33 I HN 0.501 8.787 8.210 0.126 0.000 0.431 34 L N 2.391 123.637 121.223 0.038 0.000 2.441 34 L HA 0.819 5.352 4.340 0.111 -0.126 0.270 34 L C -1.448 175.440 176.870 0.031 0.000 0.973 34 L CA -0.861 54.016 54.840 0.060 0.000 0.842 34 L CB 2.277 44.370 42.059 0.057 0.000 1.239 34 L HN -0.015 8.222 8.230 0.012 0.000 0.406 35 A N 0.000 122.837 122.820 0.028 0.000 0.000 35 A HA 0.000 4.321 4.320 0.001 0.000 0.000 35 A CA 0.000 52.039 52.037 0.003 0.000 0.000 35 A CB 0.000 18.979 19.000 -0.035 0.000 0.000 35 A HN 0.000 8.178 8.150 0.047 0.000 0.000