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 2c8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.940 174.900 0.067 0.000 0.946 1 G CA 0.000 45.156 45.100 0.094 0.000 0.502 2 I N 0.259 120.805 120.570 -0.040 0.000 2.264 2 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 2 I C 2.544 178.600 176.117 -0.102 0.000 1.111 2 I CA 1.595 62.777 61.300 -0.197 0.000 1.382 2 I CB -0.075 37.491 38.000 -0.723 0.000 1.060 2 I HN 0.225 nan 8.210 nan 0.000 0.418 3 V N 0.931 120.795 119.914 -0.082 0.000 2.295 3 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 3 V C 2.351 178.433 176.094 -0.019 0.000 1.049 3 V CA 2.053 64.323 62.300 -0.050 0.000 1.024 3 V CB -0.718 31.080 31.823 -0.042 0.000 0.648 3 V HN 0.414 nan 8.190 nan 0.000 0.447 4 E N -0.131 120.067 120.200 -0.003 0.000 2.085 4 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 4 E C 2.308 178.919 176.600 0.019 0.000 0.994 4 E CA 1.149 57.555 56.400 0.010 0.000 0.801 4 E CB -0.282 29.430 29.700 0.019 0.000 0.743 4 E HN 0.506 nan 8.360 nan 0.000 0.453 5 Q N -1.278 118.541 119.800 0.033 0.000 2.269 5 Q HA 0.072 4.412 4.340 -0.000 0.000 0.201 5 Q C 1.698 177.723 176.000 0.041 0.000 0.946 5 Q CA 0.756 56.590 55.803 0.051 0.000 0.877 5 Q CB 0.106 28.902 28.738 0.097 0.000 0.963 5 Q HN 0.323 nan 8.270 nan 0.000 0.472 6 c N -1.739 116.873 118.600 0.020 0.000 3.364 6 c HA 0.222 4.792 4.570 -0.000 0.000 0.340 6 c C 2.435 176.524 174.090 -0.001 0.000 1.336 6 c CA -0.526 55.811 56.329 0.013 0.000 1.778 6 c CB -0.317 42.196 42.510 0.004 0.000 2.398 6 c HN 0.629 nan 8.230 nan 0.000 0.667 7 C N 1.267 120.561 119.300 -0.009 0.000 2.519 7 C HA 0.046 4.506 4.460 -0.000 0.000 0.297 7 C C 2.939 177.927 174.990 -0.004 0.000 1.414 7 C CA 1.709 60.721 59.018 -0.011 0.000 1.893 7 C CB -1.046 26.682 27.740 -0.020 0.000 2.134 7 C HN 0.618 nan 8.230 nan 0.000 0.580 8 T N 0.082 114.634 114.554 -0.002 0.000 3.085 8 T HA 0.175 4.524 4.350 -0.000 0.000 0.263 8 T C 0.588 175.290 174.700 0.004 0.000 1.127 8 T CA 1.019 63.120 62.100 0.000 0.000 1.103 8 T CB -0.446 68.422 68.868 0.001 0.000 0.921 8 T HN 0.773 nan 8.240 nan 0.000 0.510 9 S N 0.116 115.820 115.700 0.007 0.000 2.685 9 S HA 0.676 5.146 4.470 -0.000 0.000 0.282 9 S C -0.692 173.915 174.600 0.013 0.000 1.159 9 S CA -1.263 56.943 58.200 0.010 0.000 0.833 9 S CB 1.055 64.262 63.200 0.012 0.000 1.151 9 S HN 0.115 nan 8.310 nan 0.000 0.485 10 I N 1.657 122.235 120.570 0.013 0.000 2.517 10 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 10 I C 1.107 177.240 176.117 0.026 0.000 1.106 10 I CA -0.357 60.953 61.300 0.016 0.000 1.402 10 I CB 0.033 38.041 38.000 0.013 0.000 1.399 10 I HN 0.811 nan 8.210 nan 0.000 0.535 11 c N 6.378 124.996 118.600 0.030 0.000 2.639 11 c HA 0.477 5.047 4.570 -0.000 0.000 0.360 11 c C 0.874 174.997 174.090 0.055 0.000 1.351 11 c CA -0.009 56.347 56.329 0.046 0.000 2.408 11 c CB 0.467 43.000 42.510 0.039 0.000 2.517 11 c HN 0.995 nan 8.230 nan 0.000 0.696 12 S N 2.078 117.827 115.700 0.080 0.000 2.579 12 S HA 0.421 4.891 4.470 -0.000 0.000 0.272 12 S C -0.021 174.646 174.600 0.111 0.000 1.141 12 S CA -0.664 57.590 58.200 0.090 0.000 0.843 12 S CB 1.186 64.444 63.200 0.097 0.000 1.122 12 S HN 0.792 nan 8.310 nan 0.000 0.468 13 L N 1.263 122.546 121.223 0.101 0.000 2.046 13 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 13 L C 2.048 178.980 176.870 0.103 0.000 1.077 13 L CA 1.910 56.802 54.840 0.087 0.000 0.747 13 L CB -1.276 40.823 42.059 0.066 0.000 0.896 13 L HN 0.914 nan 8.230 nan 0.000 0.432 14 Y N -0.253 120.059 120.300 0.020 0.000 2.114 14 Y HA -0.340 4.210 4.550 0.000 0.000 0.282 14 Y C 2.592 178.500 175.900 0.013 0.000 1.165 14 Y CA 2.220 60.326 58.100 0.010 0.000 1.148 14 Y CB -0.023 38.440 38.460 0.006 0.000 0.972 14 Y HN 0.315 nan 8.280 nan 0.000 0.504 15 Q N 0.113 120.089 119.800 0.293 0.000 2.046 15 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 15 Q C 2.500 178.620 176.000 0.200 0.000 0.975 15 Q CA 1.721 57.665 55.803 0.234 0.000 0.836 15 Q CB -0.647 28.232 28.738 0.236 0.000 0.896 15 Q HN 0.563 nan 8.270 nan 0.000 0.428 16 L N 0.932 122.267 121.223 0.187 0.000 2.042 16 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 16 L C 2.294 179.250 176.870 0.144 0.000 1.076 16 L CA 1.272 56.236 54.840 0.208 0.000 0.749 16 L CB -0.406 41.722 42.059 0.115 0.000 0.893 16 L HN 0.289 nan 8.230 nan 0.000 0.432 17 E N -0.161 120.049 120.200 0.017 0.000 2.265 17 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 17 E C 1.609 178.133 176.600 -0.128 0.000 0.996 17 E CA 0.583 56.948 56.400 -0.058 0.000 0.832 17 E CB -0.111 29.521 29.700 -0.113 0.000 0.756 17 E HN 0.477 nan 8.360 nan 0.000 0.491 18 N N -0.027 118.543 118.700 -0.215 0.000 2.453 18 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 18 N C 0.669 175.883 175.510 -0.494 0.000 1.041 18 N CA 0.925 53.741 53.050 -0.389 0.000 0.900 18 N CB -0.011 38.178 38.487 -0.496 0.000 0.961 18 N HN 0.332 nan 8.380 nan 0.000 0.443 19 Y N -0.631 119.651 120.300 -0.029 0.000 2.458 19 Y HA 0.264 4.814 4.550 -0.000 0.000 0.256 19 Y C 0.871 176.760 175.900 -0.019 0.000 1.159 19 Y CA -0.820 57.269 58.100 -0.018 0.000 1.261 19 Y CB -0.114 38.342 38.460 -0.008 0.000 1.119 19 Y HN -0.119 nan 8.280 nan 0.000 0.524 20 C N 2.045 121.381 119.300 0.061 0.000 2.657 20 C HA 0.147 4.607 4.460 -0.000 0.000 0.404 20 C C 0.854 175.849 174.990 0.007 0.000 1.291 20 C CA -1.037 57.999 59.018 0.030 0.000 2.218 20 C CB -0.193 27.549 27.740 0.003 0.000 2.687 20 C HN 0.393 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.706 118.700 0.010 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.050 53.050 0.000 0.000 0.885 21 N CB 0.000 38.491 38.487 0.006 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667