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 1p82_20_A DATA FIRST_RESID 1 DATA SEQUENCE AKVNIKPLED KILVQANEAE TTTAS 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 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 K N -0.312 120.088 120.400 -0.000 0.000 2.308 2 K HA 0.708 5.028 4.320 -0.000 0.000 0.268 2 K C -0.792 175.808 176.600 -0.000 0.000 0.992 2 K CA -0.899 55.388 56.287 -0.000 0.000 0.836 2 K CB 1.795 34.295 32.500 -0.000 0.000 1.507 2 K HN 0.235 8.485 8.250 -0.000 0.000 0.394 3 V N -1.685 118.229 119.914 -0.000 0.000 4.554 3 V HA -0.308 3.812 4.120 -0.000 0.000 0.260 3 V C -1.217 174.877 176.094 -0.000 0.000 0.402 3 V CA 0.105 62.405 62.300 -0.000 0.000 0.845 3 V CB -0.724 31.099 31.823 -0.000 0.000 0.843 3 V HN 0.206 8.396 8.190 -0.000 0.000 1.359 4 N N 0.697 119.397 118.700 -0.000 0.000 3.234 4 N HA 0.203 4.943 4.740 -0.000 0.000 0.272 4 N C -1.226 174.284 175.510 -0.000 0.000 1.254 4 N CA -0.107 52.943 53.050 -0.000 0.000 1.087 4 N CB -0.835 37.652 38.487 -0.000 0.000 1.356 4 N HN 0.138 8.493 8.380 -0.000 0.025 0.511 5 I N 0.625 121.195 120.570 -0.000 0.000 4.327 5 I HA 0.085 4.255 4.170 -0.000 0.000 0.331 5 I C -0.036 176.081 176.117 -0.000 0.000 1.348 5 I CA -1.254 60.046 61.300 -0.000 0.000 1.152 5 I CB 1.749 39.749 38.000 -0.000 0.000 1.151 5 I HN -0.310 7.865 8.210 -0.000 0.035 0.410 6 K N 2.712 123.112 120.400 -0.000 0.000 2.057 6 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 6 K C -1.085 175.515 176.600 -0.000 0.000 1.049 6 K CA 5.436 61.723 56.287 -0.000 0.000 0.931 6 K CB -1.766 30.735 32.500 -0.000 0.000 0.714 6 K HN 0.468 8.718 8.250 -0.000 0.000 0.440 7 P HA -0.041 4.379 4.420 -0.000 0.000 0.219 7 P C 1.208 178.508 177.300 -0.000 0.000 1.154 7 P CA 2.136 65.236 63.100 -0.000 0.000 0.826 7 P CB -0.306 31.394 31.700 -0.000 0.000 0.795 8 L N -1.940 119.283 121.223 -0.000 0.000 2.056 8 L HA -0.274 4.066 4.340 -0.000 0.000 0.207 8 L C 2.050 178.920 176.870 -0.000 0.000 1.078 8 L CA 2.844 57.684 54.840 -0.000 0.000 0.749 8 L CB 0.035 42.094 42.059 -0.000 0.000 0.901 8 L HN -0.543 7.611 8.230 -0.000 0.076 0.433 9 E N -1.205 118.995 120.200 -0.000 0.000 2.147 9 E HA -0.455 3.895 4.350 -0.000 0.000 0.199 9 E C 2.050 178.650 176.600 -0.000 0.000 1.005 9 E CA 3.888 60.288 56.400 -0.000 0.000 0.810 9 E CB -0.491 29.209 29.700 -0.000 0.000 0.736 9 E HN 0.513 8.739 8.360 -0.000 0.133 0.460 10 D N -1.064 119.336 120.400 -0.000 0.000 2.087 10 D HA -0.309 4.331 4.640 -0.000 0.000 0.192 10 D C 2.134 178.434 176.300 -0.000 0.000 0.993 10 D CA 3.926 57.926 54.000 -0.000 0.000 0.828 10 D CB -0.510 40.290 40.800 -0.000 0.000 0.968 10 D HN -0.687 7.571 8.370 -0.000 0.112 0.448 11 K N -1.899 118.501 120.400 -0.000 0.000 2.293 11 K HA -0.245 4.075 4.320 -0.000 0.000 0.204 11 K C 2.335 178.935 176.600 -0.000 0.000 1.045 11 K CA 2.770 59.057 56.287 -0.000 0.000 0.933 11 K CB -0.662 31.837 32.500 -0.000 0.000 0.736 11 K HN -0.288 7.962 8.250 -0.000 0.000 0.463 12 I N -3.574 116.996 120.570 -0.000 0.000 2.731 12 I HA -0.155 4.015 4.170 -0.000 0.000 0.260 12 I C 1.587 177.704 176.117 -0.000 0.000 1.138 12 I CA 2.227 63.527 61.300 -0.000 0.000 1.461 12 I CB 0.368 38.368 38.000 -0.000 0.000 1.128 12 I HN -0.478 7.547 8.210 -0.000 0.185 0.438 13 L N 1.534 122.757 121.223 -0.000 0.000 2.156 13 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 13 L C 1.326 178.196 176.870 -0.000 0.000 1.095 13 L CA 3.273 58.113 54.840 -0.000 0.000 0.770 13 L CB -0.716 41.343 42.059 -0.000 0.000 0.914 13 L HN 0.317 8.317 8.230 -0.000 0.230 0.439 14 V N 0.621 120.535 119.914 -0.000 0.000 2.237 14 V HA -0.572 3.548 4.120 -0.000 0.000 0.245 14 V C 1.784 177.878 176.094 -0.000 0.000 1.046 14 V CA 5.385 67.685 62.300 -0.000 0.000 1.007 14 V CB -0.593 31.230 31.823 -0.000 0.000 0.638 14 V HN 1.094 9.148 8.190 -0.000 0.136 0.445 15 Q N -0.853 118.947 119.800 -0.000 0.000 2.152 15 Q HA -0.402 3.938 4.340 -0.000 0.000 0.206 15 Q C 2.336 178.336 176.000 -0.000 0.000 0.985 15 Q CA 3.172 58.975 55.803 -0.000 0.000 0.863 15 Q CB -0.656 28.082 28.738 -0.000 0.000 0.904 15 Q HN -0.476 7.794 8.270 -0.000 0.000 0.422 16 A N -1.725 121.095 122.820 -0.000 0.000 1.908 16 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 16 A C 1.822 179.406 177.584 -0.000 0.000 1.181 16 A CA 3.113 55.150 52.037 -0.000 0.000 0.627 16 A CB -0.808 18.192 19.000 -0.000 0.000 0.818 16 A HN -0.349 7.704 8.150 -0.000 0.097 0.445 17 N N -2.591 116.109 118.700 -0.000 0.000 2.258 17 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 17 N C 2.216 177.726 175.510 -0.000 0.000 1.029 17 N CA 2.074 55.124 53.050 -0.000 0.000 0.857 17 N CB 0.252 38.739 38.487 -0.000 0.000 1.008 17 N HN -0.498 7.788 8.380 -0.000 0.095 0.433 18 E N 0.095 120.295 120.200 -0.000 0.000 2.333 18 E HA -0.326 4.024 4.350 -0.000 0.000 0.200 18 E C 0.477 177.077 176.600 -0.000 0.000 1.010 18 E CA 2.413 58.813 56.400 -0.000 0.000 0.841 18 E CB -0.161 29.539 29.700 -0.000 0.000 0.757 18 E HN 0.708 8.944 8.360 -0.000 0.124 0.508 19 A N -2.202 120.618 122.820 -0.000 0.000 1.898 19 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 19 A C 1.203 178.787 177.584 -0.000 0.000 1.181 19 A CA 2.229 54.266 52.037 -0.000 0.000 0.620 19 A CB -0.434 18.566 19.000 -0.000 0.000 0.819 19 A HN -0.316 7.672 8.150 -0.000 0.162 0.442 20 E N -1.379 118.821 120.200 -0.000 0.000 2.011 20 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 20 E C 1.048 177.648 176.600 -0.000 0.000 0.979 20 E CA 1.282 57.682 56.400 -0.000 0.000 0.822 20 E CB 0.698 30.398 29.700 -0.000 0.000 0.782 20 E HN -0.182 8.081 8.360 -0.000 0.097 0.459 21 T N 0.952 115.506 114.554 -0.000 0.000 2.636 21 T HA -0.229 4.121 4.350 -0.000 0.000 0.348 21 T C -0.207 174.493 174.700 -0.000 0.000 1.076 21 T CA 1.328 63.428 62.100 -0.000 0.000 1.064 21 T CB 0.321 69.189 68.868 -0.000 0.000 0.995 21 T HN -0.558 7.682 8.240 -0.000 0.000 0.547 22 T N 1.651 116.205 114.554 -0.000 0.000 2.727 22 T HA -0.099 4.251 4.350 -0.000 0.000 0.295 22 T C 0.466 175.166 174.700 -0.000 0.000 0.915 22 T CA 0.134 62.234 62.100 -0.000 0.000 1.066 22 T CB 0.118 68.986 68.868 -0.000 0.000 0.891 22 T HN -0.030 8.210 8.240 -0.000 0.000 0.516 23 T N 11.868 126.423 114.554 -0.000 0.000 4.622 23 T HA -0.149 4.352 4.350 -0.000 -0.150 0.223 23 T C -0.746 173.954 174.700 -0.000 0.000 0.939 23 T CA 0.479 62.579 62.100 -0.000 0.000 1.070 23 T CB -1.726 67.142 68.868 -0.000 0.000 1.391 23 T HN 0.646 8.886 8.240 -0.000 0.000 1.063 24 A N 5.606 128.426 122.820 -0.000 0.000 2.068 24 A HA 0.175 4.495 4.320 -0.000 0.000 0.206 24 A C 0.094 177.678 177.584 -0.000 0.000 1.822 24 A CA 0.197 52.234 52.037 -0.000 0.000 0.899 24 A CB 0.693 19.693 19.000 -0.000 0.000 1.251 24 A HN 0.671 8.774 8.150 -0.000 0.047 0.599 25 S N 0.000 115.700 115.700 -0.000 0.000 0.000 25 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 25 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 25 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 25 S HN 0.000 8.310 8.310 -0.000 0.000 0.000