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 1edw_1_A DATA FIRST_RESID 1 DATA SEQUENCE YAGVAFYIFT HQGSDFGPIF MTIPAF 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 Y HA 0.000 4.662 4.550 0.187 0.000 0.201 1 Y C 0.000 175.933 175.900 0.056 0.000 1.272 1 Y CA 0.000 58.175 58.100 0.126 0.000 1.940 1 Y CB 0.000 38.517 38.460 0.095 0.000 1.050 2 A N 1.138 123.643 122.820 -0.524 0.000 5.093 2 A HA -0.418 3.642 4.320 -0.433 0.000 0.329 2 A C 0.830 178.256 177.584 -0.263 0.000 1.836 2 A CA 2.130 53.972 52.037 -0.324 0.000 0.707 2 A CB -1.246 17.707 19.000 -0.079 0.000 1.389 2 A HN 0.348 7.511 8.150 -1.644 0.000 0.383 3 G N 0.382 109.061 108.800 -0.200 0.000 2.404 3 G HA2 -0.163 3.646 3.960 -0.252 0.000 0.215 3 G HA3 -0.163 3.632 3.960 -0.275 0.000 0.215 3 G C 0.841 175.563 174.900 -0.296 0.000 1.174 3 G CA 1.015 45.961 45.100 -0.256 0.000 0.780 3 G HN 0.393 8.593 8.290 -0.149 0.000 0.537 4 V N 3.100 122.860 119.914 -0.256 0.000 1.973 4 V HA -0.131 3.736 4.120 -0.422 0.000 0.255 4 V C -2.091 173.918 176.094 -0.141 0.000 1.605 4 V CA 0.089 62.231 62.300 -0.263 0.000 1.542 4 V CB -2.195 29.562 31.823 -0.109 0.000 1.504 4 V HN -0.407 7.677 8.190 -0.177 0.000 0.505 5 A N 2.941 125.644 122.820 -0.194 0.000 2.464 5 A HA 0.404 4.939 4.320 0.358 0.000 0.268 5 A C -0.147 177.496 177.584 0.099 0.000 1.244 5 A CA -1.486 50.579 52.037 0.047 0.000 0.871 5 A CB 1.852 20.762 19.000 -0.150 0.000 1.400 5 A HN -0.231 7.712 8.150 -0.242 0.062 0.455 6 F N 1.423 121.528 119.950 0.258 0.000 2.101 6 F HA -0.442 4.412 4.527 0.545 0.000 0.298 6 F C 0.524 176.499 175.800 0.291 0.000 1.076 6 F CA 3.648 61.840 58.000 0.319 0.000 1.248 6 F CB 0.184 39.274 39.000 0.149 0.000 0.999 6 F HN 0.317 8.902 8.300 0.474 0.000 0.488 7 Y N -1.922 118.342 120.300 -0.059 0.000 2.096 7 Y HA -0.432 4.173 4.550 0.091 0.000 0.276 7 Y C 0.139 175.902 175.900 -0.229 0.000 1.209 7 Y CA 2.216 60.273 58.100 -0.073 0.000 1.137 7 Y CB 0.105 38.521 38.460 -0.074 0.000 0.956 7 Y HN -0.376 8.065 8.280 0.310 0.026 0.506 8 I N -3.507 116.761 120.570 -0.503 0.000 3.545 8 I HA -0.203 3.588 4.170 -0.632 0.000 0.207 8 I C -0.344 175.450 176.117 -0.538 0.000 1.437 8 I CA -0.421 60.488 61.300 -0.652 0.000 0.700 8 I CB 1.308 38.935 38.000 -0.622 0.000 1.832 8 I HN -0.015 7.924 8.210 -0.425 0.016 0.908 9 F N -7.123 112.741 119.950 -0.144 0.000 2.935 9 F HA -0.358 4.123 4.527 -0.076 0.000 0.317 9 F C -0.394 175.288 175.800 -0.196 0.000 0.699 9 F CA 0.918 58.845 58.000 -0.122 0.000 1.127 9 F CB -2.512 36.447 39.000 -0.068 0.000 1.491 9 F HN 0.398 8.443 8.300 -0.425 0.000 0.337 10 T N -1.478 112.945 114.554 -0.218 0.000 3.580 10 T HA -0.384 3.549 4.350 -0.696 0.000 0.376 10 T C -0.106 174.394 174.700 -0.332 0.000 0.765 10 T CA 1.747 63.604 62.100 -0.405 0.000 1.870 10 T CB -1.522 67.191 68.868 -0.257 0.000 1.788 10 T HN 0.211 8.206 8.240 -0.309 0.060 0.692 11 H N -9.214 109.733 119.070 -0.206 0.000 2.971 11 H HA -0.408 3.930 4.556 -0.363 0.000 0.281 11 H C -0.198 175.131 175.328 0.002 0.000 1.131 11 H CA 1.638 57.549 56.048 -0.227 0.000 1.166 11 H CB -2.890 26.700 29.762 -0.286 0.000 1.311 11 H HN 0.311 8.309 8.280 -0.277 0.116 0.349 12 Q N -1.977 117.891 119.800 0.113 0.000 2.823 12 Q HA 0.292 4.691 4.340 0.097 0.000 0.230 12 Q C 0.935 176.954 176.000 0.030 0.000 1.026 12 Q CA -2.004 53.850 55.803 0.086 0.000 0.940 12 Q CB 1.018 29.806 28.738 0.084 0.000 1.382 12 Q HN -0.236 7.917 8.270 0.098 0.176 0.502 13 G N -0.936 107.872 108.800 0.014 0.000 3.352 13 G HA2 -0.200 3.701 3.960 -0.098 0.000 0.236 13 G HA3 -0.200 3.748 3.960 -0.020 0.000 0.236 13 G C -0.170 174.689 174.900 -0.068 0.000 1.324 13 G CA -0.219 44.853 45.100 -0.046 0.000 1.404 13 G HN 0.139 8.457 8.290 0.047 0.000 0.542 14 S N -0.985 114.683 115.700 -0.054 0.000 3.748 14 S HA -0.382 4.221 4.470 0.222 0.000 0.329 14 S C -1.353 173.265 174.600 0.031 0.000 1.104 14 S CA 0.971 59.177 58.200 0.010 0.000 0.954 14 S CB -0.373 62.718 63.200 -0.181 0.000 0.910 14 S HN 0.017 8.215 8.310 -0.021 0.099 0.494 15 D N -2.503 117.916 120.400 0.031 0.000 2.617 15 D HA 0.053 4.635 4.640 -0.097 0.000 0.124 15 D C -1.092 175.233 176.300 0.042 0.000 1.490 15 D CA 0.944 54.937 54.000 -0.012 0.000 1.487 15 D CB 0.974 41.768 40.800 -0.010 0.000 1.992 15 D HN 0.215 9.000 8.370 0.057 -0.381 0.237 16 F N 2.373 122.301 119.950 -0.036 0.000 2.359 16 F HA 0.143 4.679 4.527 0.014 0.000 0.355 16 F C -1.089 174.713 175.800 0.003 0.000 1.132 16 F CA -0.346 57.652 58.000 -0.003 0.000 1.246 16 F CB -0.241 38.760 39.000 0.003 0.000 1.569 16 F HN -0.254 8.207 8.300 0.221 -0.029 0.561 17 G N 3.875 112.529 108.800 -0.242 0.000 4.338 17 G HA2 -0.019 3.796 3.960 -0.243 0.000 0.195 17 G HA3 -0.019 3.891 3.960 -0.084 0.000 0.195 17 G C -2.213 172.595 174.900 -0.154 0.000 1.164 17 G CA 1.060 46.052 45.100 -0.179 0.000 0.872 17 G HN -0.634 7.522 8.290 -0.224 0.000 0.301 18 P HA 0.295 4.646 4.420 -0.115 0.000 0.225 18 P C -0.491 176.778 177.300 -0.051 0.000 1.768 18 P CA -0.730 62.324 63.100 -0.077 0.000 0.943 18 P CB -1.846 29.840 31.700 -0.025 0.000 1.936 19 I N -2.406 118.117 120.570 -0.079 0.000 4.473 19 I HA -0.495 3.621 4.170 -0.091 0.000 0.062 19 I C -1.888 174.276 176.117 0.078 0.000 0.603 19 I CA 2.723 64.003 61.300 -0.034 0.000 0.966 19 I CB -0.828 37.164 38.000 -0.012 0.000 0.870 19 I HN 0.518 8.564 8.210 -0.128 0.087 0.168 20 F N -3.182 116.726 119.950 -0.069 0.000 2.807 20 F HA 0.279 4.800 4.527 -0.010 0.000 0.316 20 F C -1.070 174.737 175.800 0.012 0.000 1.162 20 F CA -0.767 57.220 58.000 -0.021 0.000 0.910 20 F CB 2.377 41.367 39.000 -0.017 0.000 1.314 20 F HN -0.200 8.082 8.300 0.094 0.074 0.454 21 M N 1.608 120.585 119.600 -1.039 0.000 3.705 21 M HA 0.124 4.436 4.480 -0.280 0.000 0.191 21 M C -1.637 174.494 176.300 -0.281 0.000 1.570 21 M CA 1.470 56.404 55.300 -0.609 0.000 1.714 21 M CB -1.867 30.347 32.600 -0.643 0.000 1.148 21 M HN 0.315 7.233 8.290 -2.287 0.000 0.547 22 T N 2.370 116.909 114.554 -0.025 0.000 3.358 22 T HA 0.115 4.490 4.350 0.041 0.000 0.263 22 T C 0.998 175.714 174.700 0.027 0.000 0.998 22 T CA 0.745 62.878 62.100 0.055 0.000 1.130 22 T CB 1.354 70.305 68.868 0.139 0.000 1.165 22 T HN 0.430 8.578 8.240 -0.016 0.082 0.426 23 I N 1.991 122.567 120.570 0.011 0.000 2.143 23 I HA -0.276 3.817 4.170 -0.128 0.000 0.245 23 I C -1.057 175.135 176.117 0.126 0.000 1.068 23 I CA 3.204 64.501 61.300 -0.004 0.000 1.326 23 I CB -2.873 35.120 38.000 -0.011 0.000 1.028 23 I HN -0.248 7.984 8.210 0.036 0.000 0.412 24 P HA -0.170 4.336 4.420 0.143 0.000 0.223 24 P C -0.063 177.399 177.300 0.270 0.000 1.151 24 P CA 1.096 64.335 63.100 0.232 0.000 0.787 24 P CB 0.316 32.216 31.700 0.334 0.000 0.788 25 A N -2.931 120.005 122.820 0.193 0.000 1.874 25 A HA -0.113 4.327 4.320 0.201 0.000 0.214 25 A C 0.186 177.928 177.584 0.263 0.000 1.189 25 A CA 0.741 52.891 52.037 0.188 0.000 0.615 25 A CB 1.053 20.122 19.000 0.115 0.000 0.830 25 A HN -0.365 7.712 8.150 0.135 0.154 0.443 26 F N 0.000 119.968 119.950 0.030 0.000 2.286 26 F HA 0.000 4.532 4.527 0.009 0.000 0.279 26 F CA 0.000 58.008 58.000 0.013 0.000 1.383 26 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 26 F HN 0.000 8.387 8.300 0.145 0.000 0.574