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 1ioh_11_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCHSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.880 3.960 -0.133 0.000 0.244 1 G C 0.000 174.745 174.900 -0.258 0.000 0.946 1 G CA 0.000 45.033 45.100 -0.111 0.000 0.502 2 I N -1.771 118.718 120.570 -0.136 0.000 5.072 2 I HA -0.015 4.173 4.170 0.031 0.000 0.274 2 I C -0.474 175.629 176.117 -0.024 0.000 0.913 2 I CA 1.077 62.304 61.300 -0.120 0.000 1.637 2 I CB 0.357 38.163 38.000 -0.324 0.000 2.490 2 I HN -0.508 7.653 8.210 -0.082 0.000 0.761 3 V N 1.583 121.465 119.914 -0.053 0.000 2.492 3 V HA -0.019 4.143 4.120 0.070 0.000 0.241 3 V C 1.783 177.875 176.094 -0.003 0.000 1.041 3 V CA 3.188 65.502 62.300 0.024 0.000 1.057 3 V CB -0.388 31.460 31.823 0.041 0.000 0.711 3 V HN -0.197 7.932 8.190 -0.100 0.000 0.468 4 E N -1.781 118.242 120.200 -0.296 0.000 2.409 4 E HA -0.154 3.194 4.350 -1.671 0.000 0.198 4 E C 1.611 178.109 176.600 -0.170 0.000 1.024 4 E CA 2.223 58.225 56.400 -0.664 0.000 0.861 4 E CB -0.305 29.048 29.700 -0.579 0.000 0.788 4 E HN 0.279 8.491 8.360 -0.247 0.000 0.521 5 Q N -4.458 115.315 119.800 -0.045 0.000 2.349 5 Q HA -0.032 4.321 4.340 0.021 0.000 0.209 5 Q C 0.545 176.583 176.000 0.064 0.000 0.920 5 Q CA 2.216 58.035 55.803 0.028 0.000 0.901 5 Q CB -0.002 28.772 28.738 0.059 0.000 1.021 5 Q HN -0.012 8.168 8.270 -0.047 0.062 0.519 6 c N -2.550 116.098 118.600 0.080 0.000 2.426 6 c HA 0.463 5.257 4.570 0.064 -0.186 0.436 6 c C 0.980 175.131 174.090 0.103 0.000 1.380 6 c CA 1.394 57.770 56.329 0.079 0.000 2.446 6 c CB 0.305 42.856 42.510 0.069 0.000 2.794 6 c HN -0.448 7.827 8.230 0.075 0.000 0.559 7 C N 0.688 120.079 119.300 0.151 0.000 2.419 7 C HA -0.157 4.351 4.460 0.079 0.000 0.281 7 C C 1.431 176.522 174.990 0.168 0.000 1.336 7 C CA 2.601 61.717 59.018 0.163 0.000 1.770 7 C CB -0.649 27.217 27.740 0.209 0.000 1.929 7 C HN 0.176 8.409 8.230 0.144 0.083 0.509 8 H N -1.913 117.160 119.070 0.006 0.000 2.595 8 H HA 0.092 4.650 4.556 0.003 0.000 0.265 8 H C -0.763 174.569 175.328 0.007 0.000 0.953 8 H CA 0.284 56.335 56.048 0.005 0.000 1.197 8 H CB 0.555 30.321 29.762 0.005 0.000 1.438 8 H HN 0.145 8.655 8.280 0.417 0.021 0.531 9 S N -2.131 113.649 115.700 0.133 0.000 2.757 9 S HA 0.141 4.645 4.470 0.056 0.000 0.285 9 S C -1.845 172.786 174.600 0.051 0.000 1.196 9 S CA -0.773 57.471 58.200 0.073 0.000 0.856 9 S CB 2.427 65.668 63.200 0.068 0.000 1.212 9 S HN -0.424 7.817 8.310 0.146 0.157 0.516 10 I N 0.180 120.770 120.570 0.033 0.000 2.428 10 I HA 0.062 4.243 4.170 0.019 0.000 0.296 10 I C -0.015 176.110 176.117 0.013 0.000 0.985 10 I CA -0.020 61.291 61.300 0.019 0.000 1.260 10 I CB 0.653 38.658 38.000 0.009 0.000 1.389 10 I HN 0.015 8.244 8.210 0.031 0.000 0.484 11 c N 6.530 125.130 118.600 0.001 0.000 3.798 11 c HA 0.411 4.978 4.570 -0.006 0.000 0.303 11 c C -0.831 173.219 174.090 -0.066 0.000 3.510 11 c CA -1.149 55.170 56.329 -0.017 0.000 1.778 11 c CB 1.189 43.698 42.510 -0.001 0.000 3.915 11 c HN 0.643 8.872 8.230 -0.001 0.000 0.510 12 S N 0.336 115.959 115.700 -0.129 0.000 4.948 12 S HA 0.161 4.530 4.470 -0.167 0.000 0.154 12 S C -0.407 174.021 174.600 -0.288 0.000 1.026 12 S CA 0.744 58.805 58.200 -0.233 0.000 1.308 12 S CB 0.885 63.863 63.200 -0.370 0.000 1.915 12 S HN 0.186 8.425 8.310 -0.118 0.000 0.680 13 L N -2.028 118.932 121.223 -0.440 0.000 2.459 13 L HA 0.042 4.263 4.340 -0.198 0.000 0.276 13 L C 0.422 177.144 176.870 -0.247 0.000 1.104 13 L CA 0.730 55.374 54.840 -0.327 0.000 1.393 13 L CB 0.780 42.641 42.059 -0.329 0.000 2.603 13 L HN -0.464 7.415 8.230 -0.585 0.000 0.550 14 Y N -1.456 118.800 120.300 -0.073 0.000 2.365 14 Y HA -0.404 4.087 4.550 -0.098 0.000 0.287 14 Y C 1.448 177.256 175.900 -0.152 0.000 1.162 14 Y CA 1.795 59.839 58.100 -0.094 0.000 1.260 14 Y CB -1.295 37.130 38.460 -0.059 0.000 0.976 14 Y HN -0.046 7.493 8.280 -1.236 0.000 0.548 15 Q N -4.135 115.629 119.800 -0.061 0.000 2.163 15 Q HA -0.118 4.155 4.340 -0.112 0.000 0.198 15 Q C 1.772 177.430 176.000 -0.571 0.000 0.954 15 Q CA 1.087 56.800 55.803 -0.150 0.000 0.851 15 Q CB 0.172 28.913 28.738 0.005 0.000 0.928 15 Q HN 0.303 8.462 8.270 -0.093 0.055 0.459 16 L N -2.337 118.652 121.223 -0.391 0.000 2.627 16 L HA 0.020 3.872 4.340 -0.813 0.000 0.232 16 L C 1.207 177.816 176.870 -0.436 0.000 1.150 16 L CA 1.120 55.683 54.840 -0.461 0.000 0.917 16 L CB -0.936 41.074 42.059 -0.082 0.000 1.104 16 L HN -0.252 7.755 8.230 -0.213 0.096 0.445 17 E N 0.486 120.445 120.200 -0.403 0.000 2.340 17 E HA -0.085 4.184 4.350 -0.134 0.000 0.194 17 E C 1.102 177.565 176.600 -0.228 0.000 0.996 17 E CA 1.773 58.050 56.400 -0.206 0.000 0.869 17 E CB 0.182 29.836 29.700 -0.075 0.000 0.835 17 E HN -0.012 7.895 8.360 -0.412 0.206 0.493 18 N N -0.777 117.673 118.700 -0.417 0.000 2.412 18 N HA -0.100 4.603 4.740 -0.062 0.000 0.184 18 N C 0.166 175.722 175.510 0.076 0.000 1.101 18 N CA 0.791 53.742 53.050 -0.164 0.000 0.881 18 N CB 0.274 38.717 38.487 -0.075 0.000 0.969 18 N HN -0.802 7.152 8.380 -0.709 0.000 0.459 19 Y N -3.209 117.100 120.300 0.015 0.000 2.645 19 Y HA 0.120 4.675 4.550 0.008 0.000 0.307 19 Y C -0.723 175.183 175.900 0.009 0.000 1.151 19 Y CA -2.649 55.456 58.100 0.010 0.000 1.291 19 Y CB -2.101 36.364 38.460 0.007 0.000 1.135 19 Y HN -0.650 7.226 8.280 -0.575 0.059 0.523 20 C N 1.042 120.404 119.300 0.104 0.000 2.397 20 C HA 0.187 4.689 4.460 0.071 0.000 0.343 20 C C -0.624 174.398 174.990 0.053 0.000 1.188 20 C CA -1.099 57.956 59.018 0.061 0.000 1.992 20 C CB 0.925 28.678 27.740 0.022 0.000 2.358 20 C HN -0.362 7.811 8.230 0.064 0.096 0.518 21 N N 0.000 118.725 118.700 0.042 0.000 1.763 21 N HA 0.000 4.762 4.740 0.036 0.000 0.220 21 N CA 0.000 53.069 53.050 0.033 0.000 0.885 21 N CB 0.000 38.504 38.487 0.028 0.000 1.341 21 N HN 0.000 8.404 8.380 0.039 0.000 0.667