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 2x6p_1_C DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKLA ALESKLQACE 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 0.131 0.000 1.382 1 E CA 0.000 56.458 56.400 0.096 0.000 0.976 1 E CB 0.000 29.756 29.700 0.093 0.000 0.812 2 W N 3.003 124.304 121.300 0.000 0.000 2.304 2 W HA -0.225 4.436 4.660 0.001 0.000 0.315 2 W C 1.256 177.775 176.519 0.000 0.000 1.233 2 W CA 1.891 59.236 57.345 0.000 0.000 1.261 2 W CB 0.093 29.554 29.460 0.000 0.000 1.150 2 W HN 0.065 nan 8.180 nan 0.000 0.494 3 E N 0.144 120.379 120.200 0.058 0.000 2.204 3 E HA -0.137 4.207 4.350 -0.010 0.000 0.194 3 E C 2.199 178.736 176.600 -0.106 0.000 0.989 3 E CA 1.236 57.605 56.400 -0.051 0.000 0.824 3 E CB -0.634 29.092 29.700 0.044 0.000 0.756 3 E HN 0.364 nan 8.360 nan 0.000 0.477 4 A N 1.098 123.874 122.820 -0.074 0.000 1.897 4 A HA -0.054 4.260 4.320 -0.010 0.000 0.215 4 A C 2.342 179.847 177.584 -0.131 0.000 1.181 4 A CA 0.599 52.590 52.037 -0.076 0.000 0.620 4 A CB -0.554 18.426 19.000 -0.033 0.000 0.821 4 A HN 0.143 nan 8.150 nan 0.000 0.443 5 L N -0.527 120.581 121.223 -0.193 0.000 2.042 5 L HA -0.228 4.106 4.340 -0.010 0.000 0.210 5 L C 2.606 179.277 176.870 -0.332 0.000 1.076 5 L CA 1.758 56.443 54.840 -0.259 0.000 0.749 5 L CB -0.618 41.230 42.059 -0.353 0.000 0.893 5 L HN 0.472 nan 8.230 nan 0.000 0.432 6 E N -0.178 119.749 120.200 -0.455 0.000 2.072 6 E HA -0.187 4.157 4.350 -0.010 0.000 0.191 6 E C 2.195 178.673 176.600 -0.204 0.000 0.985 6 E CA 0.779 56.955 56.400 -0.373 0.000 0.801 6 E CB 0.074 29.529 29.700 -0.408 0.000 0.750 6 E HN 0.287 nan 8.360 nan 0.000 0.452 7 K N 1.129 121.435 120.400 -0.157 0.000 2.097 7 K HA -0.131 4.183 4.320 -0.010 0.000 0.206 7 K C 1.918 178.466 176.600 -0.087 0.000 1.049 7 K CA 1.042 57.270 56.287 -0.098 0.000 0.933 7 K CB -0.158 32.300 32.500 -0.070 0.000 0.717 7 K HN 0.094 nan 8.250 nan 0.000 0.442 8 K N 0.801 121.142 120.400 -0.099 0.000 2.057 8 K HA -0.063 4.251 4.320 -0.010 0.000 0.206 8 K C 2.251 178.803 176.600 -0.080 0.000 1.050 8 K CA 0.697 56.936 56.287 -0.079 0.000 0.935 8 K CB -0.192 32.261 32.500 -0.078 0.000 0.715 8 K HN 0.034 nan 8.250 nan 0.000 0.439 9 L N 0.763 121.922 121.223 -0.107 0.000 2.046 9 L HA -0.193 4.141 4.340 -0.010 0.000 0.208 9 L C 2.346 179.175 176.870 -0.070 0.000 1.077 9 L CA 1.399 56.183 54.840 -0.094 0.000 0.747 9 L CB -0.316 41.668 42.059 -0.125 0.000 0.896 9 L HN 0.148 nan 8.230 nan 0.000 0.432 10 A N -0.141 122.635 122.820 -0.072 0.000 1.883 10 A HA -0.222 4.092 4.320 -0.010 0.000 0.217 10 A C 2.454 180.014 177.584 -0.039 0.000 1.186 10 A CA 1.916 53.922 52.037 -0.051 0.000 0.624 10 A CB -1.136 17.834 19.000 -0.050 0.000 0.822 10 A HN 0.586 nan 8.150 nan 0.000 0.444 11 A N -0.288 122.508 122.820 -0.041 0.000 1.883 11 A HA -0.089 4.225 4.320 -0.010 0.000 0.217 11 A C 2.198 179.764 177.584 -0.029 0.000 1.186 11 A CA 1.577 53.595 52.037 -0.032 0.000 0.624 11 A CB -0.704 18.277 19.000 -0.033 0.000 0.822 11 A HN 0.485 nan 8.150 nan 0.000 0.444 12 L N -0.814 120.389 121.223 -0.033 0.000 2.042 12 L HA -0.248 4.086 4.340 -0.010 0.000 0.210 12 L C 2.724 179.580 176.870 -0.023 0.000 1.076 12 L CA 2.054 56.877 54.840 -0.028 0.000 0.749 12 L CB -0.508 41.532 42.059 -0.031 0.000 0.893 12 L HN 0.663 nan 8.230 nan 0.000 0.432 13 E N -0.320 119.865 120.200 -0.025 0.000 2.150 13 E HA -0.169 4.175 4.350 -0.010 0.000 0.193 13 E C 2.168 178.758 176.600 -0.015 0.000 0.985 13 E CA 1.198 57.587 56.400 -0.020 0.000 0.814 13 E CB 0.172 29.858 29.700 -0.022 0.000 0.752 13 E HN 0.362 nan 8.360 nan 0.000 0.466 14 S N 0.751 116.441 115.700 -0.016 0.000 2.368 14 S HA -0.120 4.343 4.470 -0.010 0.000 0.225 14 S C 1.750 176.343 174.600 -0.011 0.000 1.030 14 S CA 1.216 59.408 58.200 -0.013 0.000 0.999 14 S CB -0.091 63.100 63.200 -0.014 0.000 0.844 14 S HN 0.267 nan 8.310 nan 0.000 0.459 15 K N 0.634 121.027 120.400 -0.013 0.000 2.097 15 K HA -0.001 4.313 4.320 -0.010 0.000 0.205 15 K C 2.109 178.704 176.600 -0.009 0.000 1.050 15 K CA 0.772 57.052 56.287 -0.011 0.000 0.938 15 K CB -0.360 32.133 32.500 -0.012 0.000 0.718 15 K HN 0.187 nan 8.250 nan 0.000 0.442 16 L N 1.928 123.145 121.223 -0.010 0.000 1.994 16 L HA -0.213 4.121 4.340 -0.010 0.000 0.208 16 L C 2.513 179.381 176.870 -0.004 0.000 1.071 16 L CA 1.760 56.596 54.840 -0.007 0.000 0.745 16 L CB -0.626 41.428 42.059 -0.008 0.000 0.892 16 L HN 0.184 nan 8.230 nan 0.000 0.431 17 Q N -0.885 118.912 119.800 -0.004 0.000 2.173 17 Q HA -0.272 4.062 4.340 -0.010 0.000 0.208 17 Q C 2.053 178.053 176.000 0.000 0.000 0.989 17 Q CA 2.154 57.956 55.803 -0.001 0.000 0.872 17 Q CB -0.216 28.521 28.738 -0.003 0.000 0.909 17 Q HN 0.702 nan 8.270 nan 0.000 0.420 18 A N -0.131 122.688 122.820 -0.002 0.000 1.897 18 A HA -0.181 4.133 4.320 -0.010 0.000 0.215 18 A C 2.339 179.923 177.584 -0.000 0.000 1.181 18 A CA 1.229 53.266 52.037 -0.001 0.000 0.620 18 A CB -1.262 17.736 19.000 -0.003 0.000 0.821 18 A HN 0.703 nan 8.150 nan 0.000 0.443 19 C N 0.139 119.438 119.300 -0.002 0.000 2.425 19 C HA -0.105 4.349 4.460 -0.010 0.000 0.277 19 C C 2.444 177.435 174.990 0.001 0.000 1.280 19 C CA 1.592 60.608 59.018 -0.002 0.000 1.744 19 C CB -1.363 26.374 27.740 -0.004 0.000 1.989 19 C HN 0.686 nan 8.230 nan 0.000 0.491 20 E N 0.376 120.578 120.200 0.003 0.000 2.072 20 E HA -0.180 4.164 4.350 -0.010 0.000 0.191 20 E C 2.290 178.898 176.600 0.015 0.000 0.985 20 E CA 1.290 57.695 56.400 0.008 0.000 0.801 20 E CB -0.087 29.618 29.700 0.009 0.000 0.750 20 E HN 0.660 nan 8.360 nan 0.000 0.452 21 K N 0.908 121.316 120.400 0.013 0.000 2.057 21 K HA -0.175 4.139 4.320 -0.010 0.000 0.207 21 K C 2.169 178.779 176.600 0.018 0.000 1.049 21 K CA 1.108 57.405 56.287 0.018 0.000 0.931 21 K CB -0.081 32.426 32.500 0.012 0.000 0.714 21 K HN -0.076 nan 8.250 nan 0.000 0.440 22 K N 1.013 121.419 120.400 0.010 0.000 2.097 22 K HA -0.150 4.164 4.320 -0.010 0.000 0.206 22 K C 2.107 178.709 176.600 0.002 0.000 1.049 22 K CA 0.832 57.123 56.287 0.006 0.000 0.933 22 K CB -0.074 32.427 32.500 0.000 0.000 0.717 22 K HN -0.007 nan 8.250 nan 0.000 0.442 23 L N 1.540 122.763 121.223 0.000 0.000 2.017 23 L HA -0.157 4.177 4.340 -0.010 0.000 0.208 23 L C 1.889 178.752 176.870 -0.012 0.000 1.073 23 L CA 1.832 56.665 54.840 -0.011 0.000 0.745 23 L CB -0.400 41.652 42.059 -0.011 0.000 0.894 23 L HN 0.170 nan 8.230 nan 0.000 0.432 24 E N 0.184 120.403 120.200 0.031 0.000 2.118 24 E HA -0.229 4.114 4.350 -0.010 0.000 0.195 24 E C 2.188 178.849 176.600 0.103 0.000 0.992 24 E CA 1.418 57.882 56.400 0.106 0.000 0.804 24 E CB -0.553 29.235 29.700 0.147 0.000 0.741 24 E HN 0.661 nan 8.360 nan 0.000 0.458 25 A N 0.934 123.787 122.820 0.055 0.000 1.930 25 A HA -0.083 4.231 4.320 -0.010 0.000 0.217 25 A C 2.355 179.948 177.584 0.015 0.000 1.175 25 A CA 0.851 52.916 52.037 0.046 0.000 0.627 25 A CB -0.515 18.502 19.000 0.027 0.000 0.815 25 A HN 0.166 nan 8.150 nan 0.000 0.443 26 L N -0.951 120.261 121.223 -0.017 0.000 2.156 26 L HA -0.114 4.219 4.340 -0.010 0.000 0.208 26 L C 2.430 179.244 176.870 -0.094 0.000 1.095 26 L CA 1.160 55.975 54.840 -0.041 0.000 0.770 26 L CB -0.520 41.515 42.059 -0.039 0.000 0.914 26 L HN 0.438 nan 8.230 nan 0.000 0.439 27 E N -0.704 119.383 120.200 -0.188 0.000 2.150 27 E HA -0.151 4.193 4.350 -0.010 0.000 0.193 27 E C 1.451 177.799 176.600 -0.420 0.000 0.985 27 E CA 0.886 57.048 56.400 -0.396 0.000 0.814 27 E CB 0.143 29.409 29.700 -0.723 0.000 0.752 27 E HN 0.569 nan 8.360 nan 0.000 0.466 28 H N -1.298 117.772 119.070 -0.001 0.000 2.893 28 H HA 0.277 4.827 4.556 -0.011 0.000 0.270 28 H C 0.924 176.252 175.328 -0.001 0.000 1.095 28 H CA 0.623 56.670 56.048 -0.001 0.000 1.186 28 H CB 1.204 30.966 29.762 -0.001 0.000 1.562 28 H HN 0.181 nan 8.280 nan 0.000 0.536 29 G N 0.000 108.843 108.800 0.072 0.000 0.000 29 G HA2 0.000 3.954 3.960 -0.010 0.000 0.000 29 G HA3 0.000 3.954 3.960 -0.010 0.000 0.000 29 G CA 0.000 45.126 45.100 0.044 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000