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 3aiy_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI 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 4.002 3.960 0.070 0.000 0.244 1 G C 0.000 174.955 174.900 0.091 0.000 0.946 1 G CA 0.000 45.152 45.100 0.087 0.000 0.502 2 I N -0.437 120.108 120.570 -0.041 0.000 4.228 2 I HA 0.376 4.372 4.170 -0.289 0.000 0.298 2 I C -0.374 175.625 176.117 -0.197 0.000 1.206 2 I CA 0.405 61.539 61.300 -0.276 0.000 1.322 2 I CB 1.225 38.878 38.000 -0.578 0.000 1.411 2 I HN -0.191 7.997 8.210 -0.036 0.000 0.454 3 V N 2.558 122.398 119.914 -0.124 0.000 2.237 3 V HA -0.267 3.790 4.120 -0.105 0.000 0.245 3 V C 1.836 177.896 176.094 -0.056 0.000 1.046 3 V CA 3.131 65.379 62.300 -0.087 0.000 1.007 3 V CB -0.952 30.835 31.823 -0.059 0.000 0.638 3 V HN -0.256 7.873 8.190 -0.101 0.000 0.445 4 E N -1.472 118.708 120.200 -0.034 0.000 2.333 4 E HA -0.269 4.072 4.350 -0.016 0.000 0.198 4 E C 1.948 178.542 176.600 -0.010 0.000 1.007 4 E CA 2.504 58.894 56.400 -0.016 0.000 0.845 4 E CB -0.230 29.468 29.700 -0.004 0.000 0.766 4 E HN 0.155 8.496 8.360 -0.030 0.000 0.507 5 Q N -2.689 117.102 119.800 -0.015 0.000 2.259 5 Q HA -0.111 4.240 4.340 0.019 0.000 0.201 5 Q C 1.782 177.777 176.000 -0.009 0.000 0.938 5 Q CA 2.801 58.608 55.803 0.006 0.000 0.872 5 Q CB 0.312 29.074 28.738 0.041 0.000 0.971 5 Q HN -0.140 7.942 8.270 -0.034 0.168 0.494 6 c N -2.749 115.822 118.600 -0.048 0.000 2.735 6 c HA 0.170 4.729 4.570 -0.018 0.000 0.271 6 c C 0.692 174.759 174.090 -0.037 0.000 1.281 6 c CA 0.313 56.614 56.329 -0.046 0.000 1.719 6 c CB -0.739 41.715 42.510 -0.095 0.000 2.024 6 c HN 0.245 8.322 8.230 -0.080 0.105 0.566 7 C N 0.795 120.072 119.300 -0.039 0.000 2.525 7 C HA 0.147 4.591 4.460 -0.027 0.000 0.313 7 C C 0.037 175.017 174.990 -0.016 0.000 1.311 7 C CA 0.823 59.824 59.018 -0.029 0.000 1.725 7 C CB -2.372 25.349 27.740 -0.033 0.000 1.926 7 C HN 0.614 8.717 8.230 -0.045 0.101 0.595 8 T N -1.320 113.228 114.554 -0.011 0.000 3.056 8 T HA 0.090 4.437 4.350 -0.005 0.000 0.243 8 T C 0.420 175.120 174.700 -0.000 0.000 0.995 8 T CA 0.897 62.995 62.100 -0.004 0.000 1.091 8 T CB 1.258 70.127 68.868 0.001 0.000 0.990 8 T HN -0.158 7.976 8.240 -0.011 0.099 0.464 9 S N -0.238 115.463 115.700 0.002 0.000 3.078 9 S HA 0.115 4.588 4.470 0.004 0.000 0.248 9 S C -0.783 173.823 174.600 0.009 0.000 0.857 9 S CA 0.141 58.344 58.200 0.006 0.000 1.139 9 S CB 1.258 64.465 63.200 0.011 0.000 1.186 9 S HN -0.210 8.101 8.310 0.002 0.000 0.567 10 I N -0.707 119.865 120.570 0.003 0.000 8.900 10 I HA -0.548 3.753 4.170 -0.006 -0.134 0.126 10 I C 0.208 176.336 176.117 0.018 0.000 1.856 10 I CA 1.222 62.524 61.300 0.004 0.000 2.051 10 I CB -0.712 37.292 38.000 0.007 0.000 3.903 10 I HN -0.587 7.621 8.210 -0.003 0.000 0.173 11 c N 6.924 125.537 118.600 0.020 0.000 2.396 11 c HA 0.059 4.664 4.570 0.059 0.000 0.359 11 c C 0.328 174.457 174.090 0.066 0.000 1.307 11 c CA -0.646 55.715 56.329 0.052 0.000 2.392 11 c CB 0.901 43.450 42.510 0.065 0.000 2.245 11 c HN 0.351 8.584 8.230 0.004 0.000 0.615 12 S N 0.798 116.558 115.700 0.100 0.000 2.672 12 S HA 0.223 4.750 4.470 0.096 0.000 0.276 12 S C 0.994 175.661 174.600 0.111 0.000 1.207 12 S CA -1.151 57.123 58.200 0.123 0.000 1.002 12 S CB 1.377 64.686 63.200 0.180 0.000 0.998 12 S HN -0.121 8.489 8.310 0.116 -0.231 0.542 13 L N 4.111 125.372 121.223 0.063 0.000 2.043 13 L HA -0.305 3.999 4.340 -0.059 0.000 0.212 13 L C 1.348 178.139 176.870 -0.133 0.000 1.075 13 L CA 3.714 58.498 54.840 -0.093 0.000 0.752 13 L CB -0.057 41.850 42.059 -0.252 0.000 0.891 13 L HN 0.542 8.826 8.230 0.091 0.000 0.432 14 Y N -3.314 117.007 120.300 0.034 0.000 2.242 14 Y HA -0.301 4.263 4.550 0.024 0.000 0.291 14 Y C 2.640 178.566 175.900 0.043 0.000 1.137 14 Y CA 3.083 61.201 58.100 0.029 0.000 1.181 14 Y CB -1.135 37.335 38.460 0.016 0.000 0.989 14 Y HN -0.146 8.310 8.280 0.299 0.004 0.527 15 Q N -1.152 118.788 119.800 0.232 0.000 2.170 15 Q HA -0.288 4.242 4.340 0.153 -0.098 0.203 15 Q C 2.353 178.518 176.000 0.277 0.000 0.976 15 Q CA 3.158 59.084 55.803 0.205 0.000 0.858 15 Q CB -0.302 28.559 28.738 0.206 0.000 0.907 15 Q HN 0.028 8.346 8.270 0.252 0.104 0.433 16 L N -2.214 119.146 121.223 0.229 0.000 2.141 16 L HA -0.298 4.320 4.340 0.462 0.000 0.209 16 L C 2.482 179.500 176.870 0.247 0.000 1.094 16 L CA 2.614 57.623 54.840 0.281 0.000 0.763 16 L CB -0.334 41.789 42.059 0.107 0.000 0.908 16 L HN -0.273 8.035 8.230 0.154 0.014 0.437 17 E N -0.248 120.018 120.200 0.109 0.000 2.118 17 E HA -0.377 4.001 4.350 0.046 0.000 0.195 17 E C 2.483 179.092 176.600 0.015 0.000 0.992 17 E CA 3.333 59.764 56.400 0.050 0.000 0.804 17 E CB -0.561 29.151 29.700 0.019 0.000 0.741 17 E HN -0.450 7.855 8.360 0.082 0.105 0.458 18 N N -1.553 117.111 118.700 -0.060 0.000 2.192 18 N HA -0.264 4.370 4.740 -0.177 0.000 0.188 18 N C 1.157 176.442 175.510 -0.376 0.000 1.013 18 N CA 2.513 55.395 53.050 -0.280 0.000 0.863 18 N CB -0.304 37.886 38.487 -0.496 0.000 0.990 18 N HN -0.452 7.912 8.380 -0.002 0.015 0.430 19 Y N -5.395 114.911 120.300 0.011 0.000 2.523 19 Y HA -0.049 4.505 4.550 0.007 0.000 0.279 19 Y C 0.109 176.011 175.900 0.002 0.000 1.139 19 Y CA -0.050 58.054 58.100 0.006 0.000 1.296 19 Y CB -0.214 38.249 38.460 0.004 0.000 1.045 19 Y HN -0.740 7.462 8.280 0.094 0.135 0.538 20 C N 0.878 120.254 119.300 0.126 0.000 2.741 20 C HA -0.163 4.345 4.460 0.080 0.000 0.403 20 C C 0.561 175.578 174.990 0.045 0.000 1.282 20 C CA 0.899 59.960 59.018 0.072 0.000 2.053 20 C CB 0.254 28.018 27.740 0.040 0.000 2.731 20 C HN -0.297 7.809 8.230 0.109 0.190 0.680 21 N N 0.000 118.721 118.700 0.035 0.000 1.763 21 N HA 0.000 4.755 4.740 0.025 0.000 0.220 21 N CA 0.000 53.064 53.050 0.024 0.000 0.885 21 N CB 0.000 38.500 38.487 0.022 0.000 1.341 21 N HN 0.000 8.401 8.380 0.035 0.000 0.667