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 3na0_1_D DATA FIRST_RESID 43 DATA SEQUENCE FGACEGTLAC STCXXXXXXX XXXXXXXXTD EENDMLDLAX XXXXXXXLGC DATA SEQUENCE Q 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 43 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 43 F C 0.000 175.800 175.800 -0.000 0.000 0.967 43 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 43 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 44 G N 3.965 112.464 108.800 -0.503 0.000 2.359 44 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.298 44 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.298 44 G C 0.801 175.621 174.900 -0.133 0.000 1.030 44 G CA 0.400 45.275 45.100 -0.375 0.000 1.149 44 G HN 1.702 nan 8.290 nan 0.000 0.512 45 A N -0.425 122.337 122.820 -0.096 0.000 1.930 45 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 45 A C 2.796 180.358 177.584 -0.038 0.000 1.175 45 A CA 2.436 54.448 52.037 -0.041 0.000 0.627 45 A CB -0.786 18.196 19.000 -0.029 0.000 0.815 45 A HN 2.028 nan 8.150 nan 0.000 0.443 46 C N -0.985 118.283 119.300 -0.054 0.000 2.472 46 C HA 0.225 4.684 4.460 -0.001 0.000 0.278 46 C C 0.726 175.694 174.990 -0.037 0.000 1.447 46 C CA 0.481 59.474 59.018 -0.042 0.000 1.773 46 C CB -1.306 26.406 27.740 -0.047 0.000 1.793 46 C HN 0.657 nan 8.230 nan 0.000 0.544 47 E N 0.019 120.192 120.200 -0.045 0.000 2.305 47 E HA -0.112 4.238 4.350 -0.001 0.000 0.242 47 E C 0.835 177.417 176.600 -0.030 0.000 1.143 47 E CA 0.598 56.981 56.400 -0.029 0.000 0.716 47 E CB -1.948 27.747 29.700 -0.008 0.000 1.255 47 E HN 1.504 nan 8.360 nan 0.000 0.391 48 G N 0.306 109.075 108.800 -0.052 0.000 2.198 48 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.257 48 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.257 48 G C 0.524 175.405 174.900 -0.031 0.000 1.042 48 G CA 0.959 46.033 45.100 -0.042 0.000 0.791 48 G HN 0.714 nan 8.290 nan 0.000 0.502 49 T N -2.420 112.113 114.554 -0.035 0.000 3.134 49 T HA 0.475 4.824 4.350 -0.001 0.000 0.260 49 T C 0.979 175.662 174.700 -0.028 0.000 1.027 49 T CA 0.334 62.419 62.100 -0.026 0.000 0.913 49 T CB 0.538 69.393 68.868 -0.021 0.000 1.046 49 T HN 1.522 nan 8.240 nan 0.000 0.553 50 L N 0.761 121.961 121.223 -0.037 0.000 3.713 50 L HA -0.166 4.174 4.340 -0.001 0.000 0.499 50 L C 0.650 177.500 176.870 -0.034 0.000 1.281 50 L CA 0.724 55.542 54.840 -0.037 0.000 0.796 50 L CB -1.382 40.661 42.059 -0.027 0.000 1.535 50 L HN 0.578 nan 8.230 nan 0.000 0.851 51 A N 0.190 122.985 122.820 -0.041 0.000 2.543 51 A HA 0.706 5.025 4.320 -0.001 0.000 0.279 51 A C 0.379 177.938 177.584 -0.040 0.000 0.917 51 A CA 0.350 52.367 52.037 -0.035 0.000 1.036 51 A CB -0.013 18.970 19.000 -0.028 0.000 1.227 51 A HN 1.419 nan 8.150 nan 0.000 0.503 52 C N -2.593 116.676 119.300 -0.052 0.000 3.259 52 C HA 0.744 5.203 4.460 -0.001 0.000 0.344 52 C C 0.248 175.197 174.990 -0.068 0.000 1.401 52 C CA 0.168 59.153 59.018 -0.057 0.000 1.219 52 C CB 1.161 28.862 27.740 -0.064 0.000 1.521 52 C HN 0.782 nan 8.230 nan 0.000 0.455 53 S N -1.451 114.210 115.700 -0.064 0.000 2.661 53 S HA 0.258 4.728 4.470 -0.001 0.000 0.245 53 S C 0.489 175.042 174.600 -0.078 0.000 1.117 53 S CA 0.481 58.641 58.200 -0.066 0.000 1.091 53 S CB -0.656 62.521 63.200 -0.039 0.000 0.887 53 S HN 1.457 nan 8.310 nan 0.000 0.491 54 T N -1.189 113.290 114.554 -0.124 0.000 3.144 54 T HA 0.284 4.633 4.350 -0.001 0.000 0.249 54 T C 0.903 175.434 174.700 -0.281 0.000 1.089 54 T CA 0.053 62.072 62.100 -0.135 0.000 0.989 54 T CB -1.191 67.609 68.868 -0.113 0.000 0.992 54 T HN 0.751 nan 8.240 nan 0.000 0.540 72 D N 0.655 121.052 120.400 -0.004 0.000 2.182 72 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 72 D C 1.356 177.652 176.300 -0.006 0.000 0.986 72 D CA 1.475 55.472 54.000 -0.005 0.000 0.847 72 D CB 0.236 41.034 40.800 -0.004 0.000 0.942 72 D HN 0.629 nan 8.370 nan 0.000 0.467 73 E N 0.973 121.169 120.200 -0.007 0.000 2.107 73 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 73 E C 1.871 178.464 176.600 -0.011 0.000 0.982 73 E CA 0.472 56.867 56.400 -0.009 0.000 0.809 73 E CB -0.154 29.540 29.700 -0.010 0.000 0.756 73 E HN 0.352 nan 8.360 nan 0.000 0.459 74 E N 0.323 120.517 120.200 -0.011 0.000 2.150 74 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 74 E C 1.328 177.922 176.600 -0.011 0.000 0.985 74 E CA 0.820 57.212 56.400 -0.012 0.000 0.814 74 E CB 0.106 29.800 29.700 -0.011 0.000 0.752 74 E HN 0.156 nan 8.360 nan 0.000 0.466 75 N N 1.323 120.019 118.700 -0.008 0.000 2.120 75 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 75 N C 1.163 176.669 175.510 -0.007 0.000 1.024 75 N CA 1.375 54.421 53.050 -0.006 0.000 0.852 75 N CB -0.269 38.215 38.487 -0.005 0.000 1.003 75 N HN 0.267 nan 8.380 nan 0.000 0.424 76 D N 0.469 120.864 120.400 -0.008 0.000 2.149 76 D HA -0.033 4.606 4.640 -0.001 0.000 0.201 76 D C 1.875 178.168 176.300 -0.011 0.000 0.972 76 D CA 0.531 54.525 54.000 -0.009 0.000 0.835 76 D CB -0.138 40.657 40.800 -0.008 0.000 0.966 76 D HN 0.165 nan 8.370 nan 0.000 0.476 77 M N 0.043 119.634 119.600 -0.014 0.000 2.279 77 M HA -0.058 4.422 4.480 -0.001 0.000 0.264 77 M C 1.915 178.205 176.300 -0.016 0.000 1.062 77 M CA 0.605 55.895 55.300 -0.018 0.000 1.099 77 M CB -0.433 32.153 32.600 -0.024 0.000 1.394 77 M HN 0.045 nan 8.290 nan 0.000 0.426 78 L N 0.243 121.459 121.223 -0.012 0.000 2.209 78 L HA -0.073 4.267 4.340 -0.001 0.000 0.207 78 L C 1.562 178.428 176.870 -0.006 0.000 1.094 78 L CA 1.418 56.253 54.840 -0.009 0.000 0.790 78 L CB -0.504 41.551 42.059 -0.006 0.000 0.932 78 L HN 0.161 nan 8.230 nan 0.000 0.447 79 D N -0.317 120.079 120.400 -0.006 0.000 2.378 79 D HA -0.008 4.631 4.640 -0.001 0.000 0.222 79 D C 0.624 176.922 176.300 -0.005 0.000 0.980 79 D CA 0.882 54.879 54.000 -0.004 0.000 0.907 79 D CB 0.122 40.919 40.800 -0.004 0.000 0.899 79 D HN 0.288 nan 8.370 nan 0.000 0.527 80 L N 0.121 121.340 121.223 -0.007 0.000 2.839 80 L HA 0.458 4.798 4.340 -0.001 0.000 0.259 80 L C 0.510 177.375 176.870 -0.008 0.000 1.369 80 L CA -0.671 54.165 54.840 -0.007 0.000 0.845 80 L CB 0.847 42.901 42.059 -0.008 0.000 1.181 80 L HN -0.243 nan 8.230 nan 0.000 0.529 91 G N -0.034 108.766 108.800 -0.000 0.000 2.501 91 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.220 91 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.220 91 G C 0.936 175.866 174.900 0.050 0.000 1.114 91 G CA 1.092 46.230 45.100 0.064 0.000 0.757 91 G HN 0.809 nan 8.290 nan 0.000 0.559 92 C N -1.329 117.965 119.300 -0.011 0.000 3.000 92 C HA 0.584 5.043 4.460 -0.001 0.000 0.286 92 C C 0.266 175.255 174.990 -0.001 0.000 1.343 92 C CA -1.103 57.913 59.018 -0.004 0.000 1.742 92 C CB -0.610 27.105 27.740 -0.041 0.000 2.200 92 C HN 0.221 nan 8.230 nan 0.000 0.621 93 Q N 0.000 119.802 119.800 0.003 0.000 2.315 93 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 93 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 93 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 93 Q HN 0.000 nan 8.270 nan 0.000 0.481