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 2o6n_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIEQAKKEI AYLIKKAKXE ILXEIKKAKQ EIA 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 E N 1.213 121.414 120.200 0.001 0.000 2.110 2 E HA -0.295 4.056 4.350 0.002 0.000 0.193 2 E C 1.834 178.436 176.600 0.004 0.000 0.988 2 E CA 2.376 58.777 56.400 0.002 0.000 0.804 2 E CB -0.017 29.685 29.700 0.003 0.000 0.745 2 E HN 0.564 8.924 8.360 0.001 0.000 0.458 3 I N -0.694 119.878 120.570 0.003 0.000 2.179 3 I HA -0.427 3.746 4.170 0.005 0.000 0.242 3 I C 1.883 178.003 176.117 0.005 0.000 1.088 3 I CA 3.124 64.427 61.300 0.005 0.000 1.357 3 I CB -0.766 37.236 38.000 0.004 0.000 1.051 3 I HN -0.153 8.058 8.210 0.003 0.000 0.409 4 E N -1.101 119.101 120.200 0.004 0.000 2.110 4 E HA -0.257 4.096 4.350 0.005 0.000 0.193 4 E C 2.005 178.608 176.600 0.004 0.000 0.988 4 E CA 2.808 59.211 56.400 0.004 0.000 0.804 4 E CB -1.204 28.496 29.700 0.001 0.000 0.745 4 E HN 0.167 8.529 8.360 0.003 0.000 0.458 5 Q N 0.479 120.281 119.800 0.003 0.000 2.084 5 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 5 Q C 2.244 178.250 176.000 0.010 0.000 0.978 5 Q CA 2.381 58.186 55.803 0.003 0.000 0.844 5 Q CB -0.457 28.282 28.738 0.001 0.000 0.898 5 Q HN -0.306 7.966 8.270 0.002 0.000 0.426 6 A N -0.139 122.688 122.820 0.011 0.000 1.902 6 A HA -0.232 4.253 4.320 0.019 -0.153 0.217 6 A C 1.806 179.403 177.584 0.021 0.000 1.181 6 A CA 2.910 54.957 52.037 0.016 0.000 0.623 6 A CB -0.773 18.235 19.000 0.013 0.000 0.818 6 A HN -0.218 7.937 8.150 0.009 0.000 0.443 7 K N -1.401 119.009 120.400 0.017 0.000 2.057 7 K HA -0.312 4.021 4.320 0.021 0.000 0.207 7 K C 1.871 178.489 176.600 0.029 0.000 1.049 7 K CA 2.986 59.285 56.287 0.020 0.000 0.931 7 K CB -0.215 32.294 32.500 0.015 0.000 0.714 7 K HN -0.396 7.862 8.250 0.014 0.000 0.440 8 K N -1.033 119.382 120.400 0.024 0.000 2.057 8 K HA -0.353 3.986 4.320 0.031 0.000 0.207 8 K C 2.261 178.897 176.600 0.059 0.000 1.049 8 K CA 3.553 59.857 56.287 0.029 0.000 0.931 8 K CB -0.131 32.371 32.500 0.004 0.000 0.714 8 K HN -0.346 7.914 8.250 0.017 0.000 0.440 9 E N -0.864 119.371 120.200 0.057 0.000 2.072 9 E HA -0.324 4.103 4.350 0.128 0.000 0.191 9 E C 2.586 179.252 176.600 0.109 0.000 0.985 9 E CA 3.152 59.609 56.400 0.095 0.000 0.801 9 E CB -0.112 29.627 29.700 0.064 0.000 0.750 9 E HN -0.561 7.823 8.360 0.040 0.000 0.452 10 I N -1.024 119.585 120.570 0.066 0.000 2.315 10 I HA -0.338 3.858 4.170 0.043 0.000 0.248 10 I C 1.906 178.055 176.117 0.054 0.000 1.117 10 I CA 1.770 63.099 61.300 0.048 0.000 1.404 10 I CB -1.255 36.763 38.000 0.029 0.000 1.071 10 I HN -0.255 7.987 8.210 0.053 0.000 0.419 11 A N 0.630 123.491 122.820 0.068 0.000 1.902 11 A HA -0.308 4.041 4.320 0.049 0.000 0.217 11 A C 1.766 179.420 177.584 0.116 0.000 1.181 11 A CA 3.310 55.390 52.037 0.072 0.000 0.623 11 A CB -0.976 18.063 19.000 0.066 0.000 0.818 11 A HN 0.112 8.301 8.150 0.065 0.000 0.443 12 Y N -0.681 119.619 120.300 -0.000 0.000 2.242 12 Y HA -0.332 4.218 4.550 -0.000 0.000 0.291 12 Y C 1.516 177.416 175.900 -0.000 0.000 1.137 12 Y CA 2.409 60.509 58.100 -0.000 0.000 1.181 12 Y CB 0.013 38.474 38.460 -0.000 0.000 0.989 12 Y HN -0.566 7.862 8.280 0.246 0.000 0.527 13 L N -1.292 119.899 121.223 -0.053 0.000 2.046 13 L HA -0.461 3.727 4.340 -0.254 0.000 0.208 13 L C 2.153 178.957 176.870 -0.110 0.000 1.077 13 L CA 3.458 58.215 54.840 -0.138 0.000 0.747 13 L CB -0.302 41.727 42.059 -0.050 0.000 0.896 13 L HN -0.600 7.662 8.230 0.054 0.000 0.432 14 I N -1.245 119.297 120.570 -0.047 0.000 2.226 14 I HA -0.637 3.510 4.170 -0.038 0.000 0.245 14 I C 1.592 177.682 176.117 -0.045 0.000 1.100 14 I CA 4.374 65.653 61.300 -0.035 0.000 1.374 14 I CB -0.507 37.488 38.000 -0.007 0.000 1.057 14 I HN -0.152 8.047 8.210 -0.018 0.000 0.413 15 K N 0.129 120.506 120.400 -0.037 0.000 2.020 15 K HA -0.420 3.893 4.320 -0.010 0.000 0.212 15 K C 1.603 178.155 176.600 -0.080 0.000 1.050 15 K CA 3.416 59.685 56.287 -0.030 0.000 0.929 15 K CB -0.265 32.253 32.500 0.030 0.000 0.714 15 K HN -0.206 8.033 8.250 -0.018 0.000 0.443 16 K N -3.463 116.829 120.400 -0.179 0.000 2.057 16 K HA -0.197 4.029 4.320 -0.156 0.000 0.207 16 K C 2.141 178.670 176.600 -0.118 0.000 1.049 16 K CA 2.545 58.715 56.287 -0.196 0.000 0.931 16 K CB 0.327 32.618 32.500 -0.349 0.000 0.714 16 K HN -0.581 7.520 8.250 -0.248 0.000 0.440 17 A N -1.530 121.228 122.820 -0.104 0.000 1.873 17 A HA -0.249 4.032 4.320 -0.066 0.000 0.215 17 A C 0.119 177.675 177.584 -0.046 0.000 1.186 17 A CA 2.211 54.207 52.037 -0.067 0.000 0.616 17 A CB -0.146 18.820 19.000 -0.056 0.000 0.823 17 A HN -0.351 7.730 8.150 -0.115 0.000 0.442 21 I N 2.341 122.899 120.570 -0.021 0.000 2.202 21 I HA -0.322 3.839 4.170 -0.015 0.000 0.242 21 I C 0.441 176.550 176.117 -0.012 0.000 1.091 21 I CA 3.676 64.966 61.300 -0.016 0.000 1.368 21 I CB 0.707 38.697 38.000 -0.016 0.000 1.058 21 I HN -0.376 7.820 8.210 -0.025 0.000 0.410 25 I N 2.649 123.215 120.570 -0.006 0.000 2.179 25 I HA -0.528 3.640 4.170 -0.005 0.000 0.242 25 I C 0.874 176.988 176.117 -0.004 0.000 1.088 25 I CA 3.922 65.219 61.300 -0.005 0.000 1.357 25 I CB 0.228 38.225 38.000 -0.005 0.000 1.051 25 I HN -0.047 8.159 8.210 -0.007 0.000 0.409 26 K N -0.097 120.300 120.400 -0.004 0.000 2.057 26 K HA -0.405 3.913 4.320 -0.003 0.000 0.207 26 K C 1.915 178.513 176.600 -0.003 0.000 1.049 26 K CA 3.989 60.274 56.287 -0.003 0.000 0.931 26 K CB -0.251 32.248 32.500 -0.003 0.000 0.714 26 K HN -0.352 7.896 8.250 -0.004 0.000 0.440 27 K N -2.306 118.092 120.400 -0.003 0.000 2.097 27 K HA -0.162 4.308 4.320 -0.002 -0.152 0.205 27 K C 2.387 178.985 176.600 -0.003 0.000 1.050 27 K CA 3.102 59.387 56.287 -0.003 0.000 0.938 27 K CB -0.363 32.135 32.500 -0.003 0.000 0.718 27 K HN -0.088 8.160 8.250 -0.004 0.000 0.442 28 A N -0.051 122.767 122.820 -0.003 0.000 1.902 28 A HA -0.282 4.036 4.320 -0.003 0.000 0.217 28 A C 1.314 178.897 177.584 -0.002 0.000 1.181 28 A CA 3.203 55.238 52.037 -0.003 0.000 0.623 28 A CB -0.628 18.370 19.000 -0.003 0.000 0.818 28 A HN -0.248 7.900 8.150 -0.004 0.000 0.443 29 K N -1.601 118.797 120.400 -0.002 0.000 2.148 29 K HA -0.368 3.950 4.320 -0.002 0.000 0.204 29 K C 2.027 178.626 176.600 -0.002 0.000 1.050 29 K CA 3.104 59.390 56.287 -0.002 0.000 0.942 29 K CB -0.122 32.377 32.500 -0.002 0.000 0.724 29 K HN -0.249 7.999 8.250 -0.003 0.000 0.446 30 Q N -1.557 118.242 119.800 -0.002 0.000 2.119 30 Q HA -0.216 4.123 4.340 -0.001 0.000 0.201 30 Q C 2.178 178.177 176.000 -0.001 0.000 0.972 30 Q CA 2.701 58.503 55.803 -0.001 0.000 0.847 30 Q CB -0.009 28.728 28.738 -0.001 0.000 0.903 30 Q HN -0.205 8.063 8.270 -0.002 0.000 0.433 31 E N -0.567 119.632 120.200 -0.002 0.000 2.051 31 E HA -0.257 4.093 4.350 -0.001 0.000 0.192 31 E C 1.602 178.201 176.600 -0.001 0.000 0.991 31 E CA 2.585 58.984 56.400 -0.001 0.000 0.799 31 E CB 0.290 29.989 29.700 -0.002 0.000 0.748 31 E HN -0.626 7.733 8.360 -0.002 0.000 0.449 32 I N -1.805 118.765 120.570 -0.001 0.000 2.339 32 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 32 I C 0.363 176.479 176.117 -0.001 0.000 1.096 32 I CA 1.491 62.791 61.300 -0.001 0.000 1.408 32 I CB 1.056 39.056 38.000 -0.002 0.000 1.092 32 I HN -0.615 7.594 8.210 -0.002 0.000 0.423 33 A N 0.000 122.819 122.820 -0.001 0.000 2.254 33 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 33 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 33 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 33 A HN 0.000 8.149 8.150 -0.001 0.000 0.486