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 3h5g_1_C DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKLA ALESKXQALE KKLEALEHG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.678 176.600 0.130 0.000 1.382 1 E CA 0.000 56.460 56.400 0.100 0.000 0.976 1 E CB 0.000 29.762 29.700 0.104 0.000 0.812 2 W N 2.206 123.506 121.300 0.000 0.000 2.358 2 W HA -0.085 4.575 4.660 0.001 0.000 0.303 2 W C 1.077 177.596 176.519 0.000 0.000 1.208 2 W CA 2.372 59.717 57.345 0.000 0.000 1.274 2 W CB 0.023 29.483 29.460 0.000 0.000 1.138 2 W HN 0.185 nan 8.180 nan 0.000 0.515 3 E N 0.555 120.927 120.200 0.286 0.000 2.106 3 E HA -0.113 4.232 4.350 -0.007 0.000 0.192 3 E C 2.413 179.045 176.600 0.053 0.000 0.984 3 E CA 1.894 58.404 56.400 0.184 0.000 0.806 3 E CB -0.876 28.920 29.700 0.159 0.000 0.750 3 E HN 0.202 nan 8.360 nan 0.000 0.458 4 A N 0.695 123.536 122.820 0.035 0.000 1.902 4 A HA -0.143 4.173 4.320 -0.007 0.000 0.217 4 A C 2.210 179.766 177.584 -0.047 0.000 1.181 4 A CA 1.222 53.258 52.037 -0.002 0.000 0.623 4 A CB -0.717 18.287 19.000 0.006 0.000 0.818 4 A HN 0.295 nan 8.150 nan 0.000 0.443 5 L N -0.396 120.770 121.223 -0.095 0.000 2.046 5 L HA -0.177 4.159 4.340 -0.007 0.000 0.208 5 L C 2.456 179.217 176.870 -0.181 0.000 1.077 5 L CA 1.913 56.657 54.840 -0.159 0.000 0.747 5 L CB -0.340 41.570 42.059 -0.248 0.000 0.896 5 L HN 0.473 nan 8.230 nan 0.000 0.432 6 E N -0.309 119.764 120.200 -0.212 0.000 2.110 6 E HA -0.304 4.042 4.350 -0.007 0.000 0.193 6 E C 2.071 178.629 176.600 -0.070 0.000 0.988 6 E CA 1.371 57.679 56.400 -0.152 0.000 0.804 6 E CB -0.077 29.565 29.700 -0.096 0.000 0.745 6 E HN 0.458 nan 8.360 nan 0.000 0.458 7 K N 1.579 121.953 120.400 -0.043 0.000 2.026 7 K HA -0.177 4.139 4.320 -0.007 0.000 0.208 7 K C 1.977 178.558 176.600 -0.032 0.000 1.048 7 K CA 1.334 57.607 56.287 -0.023 0.000 0.929 7 K CB 0.103 32.597 32.500 -0.009 0.000 0.713 7 K HN -0.081 nan 8.250 nan 0.000 0.439 8 K N 0.543 120.917 120.400 -0.044 0.000 2.063 8 K HA -0.137 4.179 4.320 -0.007 0.000 0.208 8 K C 2.192 178.764 176.600 -0.047 0.000 1.048 8 K CA 1.460 57.722 56.287 -0.043 0.000 0.928 8 K CB -0.154 32.317 32.500 -0.049 0.000 0.713 8 K HN 0.172 nan 8.250 nan 0.000 0.442 9 L N 0.397 121.582 121.223 -0.064 0.000 2.056 9 L HA -0.175 4.160 4.340 -0.007 0.000 0.207 9 L C 2.544 179.390 176.870 -0.041 0.000 1.078 9 L CA 1.031 55.835 54.840 -0.060 0.000 0.749 9 L CB -0.447 41.562 42.059 -0.083 0.000 0.901 9 L HN 0.215 nan 8.230 nan 0.000 0.433 10 A N -0.226 122.573 122.820 -0.035 0.000 1.933 10 A HA -0.155 4.161 4.320 -0.007 0.000 0.218 10 A C 2.493 180.066 177.584 -0.017 0.000 1.175 10 A CA 1.616 53.640 52.037 -0.021 0.000 0.628 10 A CB -0.646 18.346 19.000 -0.014 0.000 0.814 10 A HN 0.409 nan 8.150 nan 0.000 0.444 11 A N -0.288 122.521 122.820 -0.019 0.000 1.902 11 A HA -0.022 4.293 4.320 -0.007 0.000 0.217 11 A C 2.165 179.739 177.584 -0.015 0.000 1.181 11 A CA 1.429 53.457 52.037 -0.015 0.000 0.623 11 A CB -0.576 18.415 19.000 -0.015 0.000 0.818 11 A HN 0.463 nan 8.150 nan 0.000 0.443 12 L N -0.677 120.534 121.223 -0.020 0.000 2.046 12 L HA -0.220 4.116 4.340 -0.007 0.000 0.208 12 L C 2.639 179.499 176.870 -0.016 0.000 1.077 12 L CA 1.652 56.480 54.840 -0.019 0.000 0.747 12 L CB -0.538 41.506 42.059 -0.025 0.000 0.896 12 L HN 0.492 nan 8.230 nan 0.000 0.432 13 E N -0.783 119.407 120.200 -0.017 0.000 2.085 13 E HA -0.249 4.096 4.350 -0.007 0.000 0.194 13 E C 2.324 178.919 176.600 -0.009 0.000 0.994 13 E CA 1.537 57.929 56.400 -0.013 0.000 0.801 13 E CB -0.127 29.565 29.700 -0.013 0.000 0.743 13 E HN 0.307 nan 8.360 nan 0.000 0.453 14 S N 0.614 116.309 115.700 -0.009 0.000 2.368 14 S HA -0.149 4.317 4.470 -0.007 0.000 0.225 14 S C 1.144 175.740 174.600 -0.006 0.000 1.030 14 S CA 0.912 59.108 58.200 -0.007 0.000 0.999 14 S CB -0.015 63.181 63.200 -0.006 0.000 0.844 14 S HN 0.066 nan 8.310 nan 0.000 0.459 18 A N 1.878 124.697 122.820 -0.002 0.000 1.902 18 A HA 0.016 4.332 4.320 -0.007 0.000 0.217 18 A C 2.066 179.650 177.584 0.001 0.000 1.181 18 A CA 1.614 53.650 52.037 -0.001 0.000 0.623 18 A CB -0.627 18.372 19.000 -0.002 0.000 0.818 18 A HN 0.349 nan 8.150 nan 0.000 0.443 19 L N -1.090 120.134 121.223 0.001 0.000 2.156 19 L HA -0.131 4.205 4.340 -0.007 0.000 0.208 19 L C 2.576 179.449 176.870 0.006 0.000 1.095 19 L CA 1.528 56.370 54.840 0.003 0.000 0.770 19 L CB -0.527 41.533 42.059 0.001 0.000 0.914 19 L HN 0.612 nan 8.230 nan 0.000 0.439 20 E N 1.014 121.218 120.200 0.006 0.000 2.085 20 E HA -0.249 4.097 4.350 -0.007 0.000 0.194 20 E C 2.109 178.717 176.600 0.013 0.000 0.994 20 E CA 1.441 57.846 56.400 0.010 0.000 0.801 20 E CB 0.160 29.864 29.700 0.007 0.000 0.743 20 E HN 0.352 nan 8.360 nan 0.000 0.453 21 K N 0.321 120.726 120.400 0.008 0.000 2.097 21 K HA -0.136 4.180 4.320 -0.007 0.000 0.205 21 K C 2.253 178.860 176.600 0.012 0.000 1.050 21 K CA 1.235 57.525 56.287 0.006 0.000 0.938 21 K CB -0.084 32.415 32.500 -0.002 0.000 0.718 21 K HN 0.002 nan 8.250 nan 0.000 0.442 22 K N 1.003 121.410 120.400 0.011 0.000 2.057 22 K HA -0.161 4.155 4.320 -0.007 0.000 0.207 22 K C 2.093 178.708 176.600 0.026 0.000 1.049 22 K CA 0.934 57.230 56.287 0.015 0.000 0.931 22 K CB -0.065 32.441 32.500 0.010 0.000 0.714 22 K HN -0.020 nan 8.250 nan 0.000 0.440 23 L N 1.818 123.056 121.223 0.026 0.000 2.046 23 L HA -0.150 4.185 4.340 -0.007 0.000 0.208 23 L C 1.946 178.851 176.870 0.059 0.000 1.077 23 L CA 1.839 56.698 54.840 0.032 0.000 0.747 23 L CB -0.513 41.560 42.059 0.023 0.000 0.896 23 L HN 0.201 nan 8.230 nan 0.000 0.432 24 E N -0.021 120.222 120.200 0.072 0.000 2.077 24 E HA -0.200 4.146 4.350 -0.007 0.000 0.193 24 E C 2.206 178.929 176.600 0.205 0.000 0.989 24 E CA 1.323 57.809 56.400 0.142 0.000 0.800 24 E CB -0.507 29.244 29.700 0.084 0.000 0.746 24 E HN 0.609 nan 8.360 nan 0.000 0.452 25 A N 1.448 124.324 122.820 0.094 0.000 1.883 25 A HA -0.169 4.147 4.320 -0.007 0.000 0.217 25 A C 2.414 180.063 177.584 0.109 0.000 1.186 25 A CA 1.317 53.403 52.037 0.081 0.000 0.624 25 A CB -0.808 18.212 19.000 0.033 0.000 0.822 25 A HN 0.196 nan 8.150 nan 0.000 0.444 26 L N -0.751 120.517 121.223 0.075 0.000 2.083 26 L HA -0.208 4.128 4.340 -0.007 0.000 0.209 26 L C 2.527 179.420 176.870 0.039 0.000 1.083 26 L CA 1.604 56.472 54.840 0.048 0.000 0.752 26 L CB -0.753 41.322 42.059 0.027 0.000 0.899 26 L HN 0.491 nan 8.230 nan 0.000 0.433 27 E N -0.487 119.740 120.200 0.044 0.000 2.204 27 E HA -0.207 4.139 4.350 -0.007 0.000 0.195 27 E C 1.212 177.701 176.600 -0.185 0.000 0.990 27 E CA 1.113 57.468 56.400 -0.074 0.000 0.821 27 E CB -0.046 29.583 29.700 -0.118 0.000 0.750 27 E HN 0.640 nan 8.360 nan 0.000 0.477 28 H N -0.905 118.164 119.070 -0.001 0.000 2.505 28 H HA 0.328 4.879 4.556 -0.008 0.000 0.289 28 H C 0.405 175.732 175.328 -0.001 0.000 1.052 28 H CA 0.339 56.386 56.048 -0.001 0.000 1.156 28 H CB 1.006 30.767 29.762 -0.001 0.000 1.507 28 H HN 0.221 nan 8.280 nan 0.000 0.548 29 G N 0.000 108.844 108.800 0.074 0.000 0.000 29 G HA2 0.000 3.956 3.960 -0.007 0.000 0.000 29 G HA3 0.000 3.956 3.960 -0.007 0.000 0.000 29 G CA 0.000 45.126 45.100 0.043 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000