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 1pan_1_A DATA FIRST_RESID 128 DATA SEQUENCE AcKSTQDPMF TPKGcDN 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 128 A HA 0.000 4.333 4.320 0.022 0.000 0.244 128 A C 0.000 177.600 177.584 0.027 0.000 1.274 128 A CA 0.000 52.049 52.037 0.019 0.000 0.836 128 A CB 0.000 19.010 19.000 0.016 0.000 0.831 129 c N 2.739 121.363 118.600 0.040 0.000 2.397 129 c HA 0.269 4.871 4.570 0.053 0.000 0.343 129 c C -0.885 173.262 174.090 0.094 0.000 1.188 129 c CA -0.713 55.653 56.329 0.062 0.000 1.992 129 c CB 1.581 44.124 42.510 0.055 0.000 2.358 129 c HN 0.222 8.475 8.230 0.038 0.000 0.518 130 K N 2.815 123.289 120.400 0.124 0.000 2.339 130 K HA -0.011 4.351 4.320 0.069 0.000 0.286 130 K C -0.555 176.135 176.600 0.150 0.000 1.050 130 K CA 0.098 56.453 56.287 0.113 0.000 0.956 130 K CB 0.615 33.175 32.500 0.100 0.000 0.990 130 K HN 0.220 8.545 8.250 0.125 0.000 0.475 131 S N 6.147 121.878 115.700 0.052 0.000 2.485 131 S HA 0.058 4.648 4.470 0.067 -0.080 0.312 131 S C -0.679 173.810 174.600 -0.185 0.000 1.102 131 S CA 0.341 58.533 58.200 -0.012 0.000 1.066 131 S CB -0.173 63.028 63.200 0.001 0.000 1.102 131 S HN 0.324 8.654 8.310 0.034 0.000 0.519 132 T N 6.572 120.816 114.554 -0.517 0.000 3.201 132 T HA 0.110 4.236 4.350 -0.374 0.000 0.338 132 T C -1.559 172.440 174.700 -1.169 0.000 1.095 132 T CA 0.280 61.999 62.100 -0.634 0.000 1.426 132 T CB 1.556 70.168 68.868 -0.427 0.000 0.956 132 T HN -0.165 7.658 8.240 -0.695 0.000 0.551 133 Q N 3.223 122.626 119.800 -0.660 0.000 2.369 133 Q HA -0.012 3.989 4.340 -0.565 0.000 0.247 133 Q C -1.138 174.736 176.000 -0.210 0.000 1.083 133 Q CA 0.550 56.103 55.803 -0.417 0.000 0.905 133 Q CB 0.511 29.186 28.738 -0.106 0.000 1.305 133 Q HN 0.049 8.077 8.270 -0.403 0.000 0.465 134 D N 4.633 124.951 120.400 -0.138 0.000 2.531 134 D HA 0.350 4.969 4.640 -0.035 0.000 0.244 134 D C -1.181 175.163 176.300 0.073 0.000 1.090 134 D CA -2.646 51.337 54.000 -0.028 0.000 0.989 134 D CB 1.862 42.630 40.800 -0.054 0.000 1.433 134 D HN -0.511 7.762 8.370 -0.162 0.000 0.492 135 P HA -0.147 4.310 4.420 0.061 0.000 0.215 135 P C 0.442 177.788 177.300 0.076 0.000 1.153 135 P CA 1.896 65.031 63.100 0.059 0.000 0.853 135 P CB 0.526 32.246 31.700 0.034 0.000 0.788 136 M N -4.861 114.789 119.600 0.083 0.000 2.419 136 M HA -0.049 4.468 4.480 0.062 0.000 0.264 136 M C -0.261 176.126 176.300 0.144 0.000 1.082 136 M CA -0.340 55.014 55.300 0.088 0.000 1.119 136 M CB -0.001 32.641 32.600 0.070 0.000 1.398 136 M HN -0.399 7.934 8.290 0.072 0.000 0.453 137 F N 0.719 120.669 119.950 -0.000 0.000 2.418 137 F HA 0.036 4.563 4.527 -0.000 0.000 0.341 137 F C -1.379 174.421 175.800 -0.000 0.000 1.120 137 F CA -0.118 57.882 58.000 -0.000 0.000 1.232 137 F CB 2.007 41.007 39.000 -0.000 0.000 1.175 137 F HN -0.825 7.468 8.300 0.254 0.159 0.569 138 T N 1.687 116.068 114.554 -0.289 0.000 2.801 138 T HA 0.366 4.688 4.350 -0.047 0.000 0.306 138 T C -1.551 172.948 174.700 -0.336 0.000 1.020 138 T CA -3.925 58.043 62.100 -0.220 0.000 0.948 138 T CB 0.087 68.837 68.868 -0.196 0.000 0.962 138 T HN -0.217 7.630 8.240 -0.655 0.000 0.465 139 P HA -0.158 4.503 4.420 0.247 -0.092 0.215 139 P C -0.006 177.289 177.300 -0.009 0.000 1.153 139 P CA 1.168 64.326 63.100 0.096 0.000 0.853 139 P CB 0.367 32.168 31.700 0.168 0.000 0.788 140 K N -1.004 119.377 120.400 -0.031 0.000 2.363 140 K HA -0.276 4.036 4.320 -0.014 0.000 0.289 140 K C 0.337 176.895 176.600 -0.071 0.000 1.063 140 K CA 0.792 57.059 56.287 -0.034 0.000 0.967 140 K CB -0.397 32.089 32.500 -0.022 0.000 0.987 140 K HN -0.197 8.037 8.250 -0.026 0.000 0.473 141 G N 4.140 112.905 108.800 -0.059 0.000 2.284 141 G HA2 -0.401 3.531 3.960 -0.047 0.000 0.216 141 G HA3 -0.401 3.507 3.960 -0.087 0.000 0.216 141 G C -0.758 174.091 174.900 -0.086 0.000 1.009 141 G CA -0.201 44.856 45.100 -0.071 0.000 0.625 141 G HN 0.453 8.722 8.290 -0.034 0.000 0.501 142 c N 1.390 119.915 118.600 -0.123 0.000 3.293 142 c HA 0.329 4.864 4.570 -0.057 0.000 0.172 142 c C -1.450 172.666 174.090 0.043 0.000 2.421 142 c CA -0.350 55.923 56.329 -0.094 0.000 1.097 142 c CB 1.644 43.953 42.510 -0.335 0.000 1.442 142 c HN -0.291 7.784 8.230 -0.138 0.072 0.708 143 D N 1.354 121.848 120.400 0.156 0.000 2.473 143 D HA 0.239 4.942 4.640 0.105 0.000 0.253 143 D C -1.962 174.442 176.300 0.173 0.000 1.233 143 D CA -0.256 53.851 54.000 0.178 0.000 0.908 143 D CB 1.465 42.395 40.800 0.218 0.000 1.170 143 D HN 0.122 8.590 8.370 0.164 0.000 0.558 144 N N 0.000 118.756 118.700 0.093 0.000 0.000 144 N HA 0.000 4.798 4.740 0.096 0.000 0.000 144 N CA 0.000 53.094 53.050 0.074 0.000 0.000 144 N CB 0.000 38.512 38.487 0.041 0.000 0.000 144 N HN 0.000 8.421 8.380 0.068 0.000 0.000