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 1ico_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKYEYTIXSY TFRGPGcPTV KPXVTIRcE 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 S HA 0.000 4.495 4.470 0.041 0.000 0.327 1 S C 0.000 174.640 174.600 0.067 0.000 1.055 1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.219 63.200 0.032 0.000 0.593 2 K N 3.348 123.799 120.400 0.086 0.000 2.507 2 K HA 0.572 5.072 4.320 0.172 -0.076 0.251 2 K C -1.656 175.041 176.600 0.161 0.000 0.943 2 K CA -0.882 55.479 56.287 0.124 0.000 0.794 2 K CB 2.916 35.459 32.500 0.071 0.000 1.188 2 K HN 0.133 8.426 8.250 0.071 0.000 0.428 3 Y N 3.121 123.434 120.300 0.021 0.000 2.316 3 Y HA 0.431 5.169 4.550 0.040 -0.164 0.331 3 Y C -1.814 174.144 175.900 0.097 0.000 1.083 3 Y CA -3.712 54.411 58.100 0.038 0.000 1.206 3 Y CB 0.712 39.160 38.460 -0.020 0.000 1.195 3 Y HN 0.604 9.186 8.280 0.503 0.000 0.497 4 E N 8.115 128.357 120.200 0.071 0.000 2.121 4 E HA 0.408 4.919 4.350 -0.037 -0.183 0.255 4 E C -1.893 174.817 176.600 0.184 0.000 0.906 4 E CA -2.317 54.110 56.400 0.044 0.000 0.745 4 E CB 1.799 31.514 29.700 0.026 0.000 1.155 4 E HN 0.727 9.053 8.360 0.146 0.122 0.424 5 Y N 4.817 125.142 120.300 0.042 0.000 2.328 5 Y HA 0.423 5.044 4.550 0.118 0.000 0.337 5 Y C -1.858 174.144 175.900 0.170 0.000 0.966 5 Y CA -3.888 54.292 58.100 0.134 0.000 1.136 5 Y CB 1.048 39.641 38.460 0.222 0.000 1.170 5 Y HN 0.603 9.066 8.280 0.304 0.000 0.470 6 T N 8.260 122.835 114.554 0.036 0.000 2.824 6 T HA 0.380 4.925 4.350 0.104 -0.133 0.280 6 T C -1.280 173.403 174.700 -0.028 0.000 0.995 6 T CA -0.098 62.023 62.100 0.034 0.000 1.009 6 T CB 1.556 70.448 68.868 0.040 0.000 0.955 6 T HN 0.078 8.372 8.240 0.090 0.000 0.452 10 Y N 3.180 123.438 120.300 -0.071 0.000 2.341 10 Y HA 0.173 4.590 4.550 -0.222 0.000 0.338 10 Y C -2.184 173.599 175.900 -0.194 0.000 0.965 10 Y CA -0.185 57.791 58.100 -0.207 0.000 1.108 10 Y CB 2.053 40.334 38.460 -0.297 0.000 1.180 10 Y HN -0.643 7.749 8.280 0.187 0.000 0.458 11 T N 8.737 123.108 114.554 -0.306 0.000 2.733 11 T HA 0.131 4.490 4.350 0.015 0.000 0.294 11 T C -1.449 173.165 174.700 -0.143 0.000 0.956 11 T CA -0.103 61.918 62.100 -0.131 0.000 0.987 11 T CB 0.537 69.318 68.868 -0.145 0.000 0.920 11 T HN 0.368 8.268 8.240 -0.567 0.000 0.470 12 F N 7.858 127.830 119.950 0.038 0.000 2.361 12 F HA 0.212 4.810 4.527 0.118 0.000 0.364 12 F C -1.555 174.213 175.800 -0.053 0.000 1.117 12 F CA -0.845 57.212 58.000 0.094 0.000 1.071 12 F CB 1.430 40.572 39.000 0.236 0.000 1.188 12 F HN 0.019 8.497 8.300 0.296 0.000 0.464 13 R N 4.003 124.505 120.500 0.003 0.000 2.451 13 R HA 0.871 5.284 4.340 -0.239 -0.217 0.307 13 R C -0.492 175.704 176.300 -0.174 0.000 0.965 13 R CA -1.082 54.933 56.100 -0.141 0.000 0.865 13 R CB 2.542 32.800 30.300 -0.069 0.000 1.174 13 R HN 0.445 8.740 8.270 0.042 0.000 0.455 14 G N 3.427 112.032 108.800 -0.326 0.000 2.650 14 G HA2 0.465 4.424 3.960 -0.002 0.000 0.310 14 G HA3 0.465 4.423 3.960 -0.004 0.000 0.310 14 G C -3.543 171.459 174.900 0.171 0.000 1.270 14 G CA -0.519 44.543 45.100 -0.063 0.000 0.810 14 G HN 0.580 8.517 8.290 -0.587 0.000 0.493 15 P HA 0.150 4.683 4.420 0.188 0.000 0.281 15 P C -0.534 176.888 177.300 0.203 0.000 1.264 15 P CA -0.884 62.346 63.100 0.218 0.000 0.824 15 P CB 1.454 33.220 31.700 0.109 0.000 1.092 16 G N 0.368 109.205 108.800 0.062 0.000 3.402 16 G HA2 -0.327 3.592 3.960 -0.068 0.000 0.686 16 G HA3 -0.327 3.516 3.960 -0.196 0.000 0.686 16 G C -0.838 173.948 174.900 -0.189 0.000 0.983 16 G CA -0.323 44.714 45.100 -0.105 0.000 0.821 16 G HN -0.344 7.991 8.290 0.075 0.000 0.500 17 c N 3.229 121.767 118.600 -0.104 0.000 2.136 17 c HA 0.255 4.801 4.570 -0.041 0.000 0.381 17 c C -0.505 173.515 174.090 -0.117 0.000 1.039 17 c CA -2.819 53.470 56.329 -0.067 0.000 1.491 17 c CB -2.348 40.169 42.510 0.012 0.000 1.663 17 c HN 0.198 8.391 8.230 -0.062 0.000 0.470 18 P HA 0.278 4.631 4.420 -0.112 0.000 0.282 18 P C -1.146 176.117 177.300 -0.062 0.000 1.287 18 P CA -0.597 62.415 63.100 -0.146 0.000 0.792 18 P CB 0.638 32.200 31.700 -0.230 0.000 1.163 19 T N -2.011 112.522 114.554 -0.036 0.000 2.934 19 T HA 0.146 4.511 4.350 0.025 0.000 0.283 19 T C -0.374 174.339 174.700 0.022 0.000 1.005 19 T CA -1.221 60.882 62.100 0.005 0.000 1.041 19 T CB 0.633 69.504 68.868 0.006 0.000 1.042 19 T HN -0.311 7.897 8.240 -0.053 0.000 0.505 20 V N 1.437 121.384 119.914 0.054 0.000 2.960 20 V HA 0.407 4.576 4.120 0.083 0.000 0.315 20 V C -1.518 174.611 176.094 0.058 0.000 1.087 20 V CA -1.689 60.662 62.300 0.085 0.000 0.982 20 V CB 2.012 33.930 31.823 0.158 0.000 1.039 20 V HN -0.050 8.171 8.190 0.052 0.000 0.437 21 K N 1.955 122.389 120.400 0.056 0.000 2.138 21 K HA 0.339 4.676 4.320 0.029 0.000 0.251 21 K C -1.385 175.235 176.600 0.033 0.000 1.015 21 K CA -1.403 54.906 56.287 0.036 0.000 0.917 21 K CB -1.529 30.989 32.500 0.030 0.000 1.021 21 K HN 0.070 8.365 8.250 0.075 0.000 0.485 25 T N 2.145 116.742 114.554 0.072 0.000 3.066 25 T HA 0.255 4.653 4.350 0.081 0.000 0.318 25 T C -0.714 174.054 174.700 0.112 0.000 0.979 25 T CA -0.746 61.402 62.100 0.079 0.000 1.025 25 T CB 1.436 70.336 68.868 0.053 0.000 1.002 25 T HN 0.470 8.748 8.240 0.064 0.000 0.453 26 I N 5.443 126.101 120.570 0.146 0.000 3.004 26 I HA -0.120 4.347 4.170 0.241 -0.153 0.287 26 I C -0.524 175.669 176.117 0.127 0.000 1.144 26 I CA 0.293 61.705 61.300 0.186 0.000 1.353 26 I CB 1.370 39.494 38.000 0.207 0.000 1.417 26 I HN 0.396 8.691 8.210 0.142 0.000 0.602 27 R N 5.691 126.270 120.500 0.131 0.000 2.510 27 R HA 0.189 4.575 4.340 0.076 0.000 0.294 27 R C -2.145 174.218 176.300 0.105 0.000 1.056 27 R CA -0.908 55.247 56.100 0.092 0.000 0.918 27 R CB 2.425 32.765 30.300 0.067 0.000 1.187 27 R HN -0.259 8.117 8.270 0.175 0.000 0.437 28 c N 8.053 126.706 118.600 0.087 0.000 2.265 28 c HA 0.541 5.376 4.570 0.110 -0.199 0.332 28 c C 0.039 174.164 174.090 0.057 0.000 1.248 28 c CA -1.611 54.767 56.329 0.082 0.000 1.727 28 c CB -1.207 41.343 42.510 0.067 0.000 2.348 28 c HN 0.759 9.033 8.230 0.073 0.000 0.519 29 E N 0.000 120.232 120.200 0.054 0.000 0.000 29 E HA 0.000 4.370 4.350 0.033 0.000 0.000 29 E CA 0.000 56.422 56.400 0.037 0.000 0.000 29 E CB 0.000 29.719 29.700 0.032 0.000 0.000 29 E HN 0.000 8.400 8.360 0.067 0.000 0.000