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_I 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 0.069 0.000 0.244 1 G C 0.000 174.953 174.900 0.089 0.000 0.946 1 G CA 0.000 45.151 45.100 0.086 0.000 0.502 2 I N -0.438 120.107 120.570 -0.043 0.000 4.228 2 I HA 0.376 4.370 4.170 -0.292 0.000 0.298 2 I C -0.374 175.624 176.117 -0.198 0.000 1.206 2 I CA 0.408 61.541 61.300 -0.278 0.000 1.322 2 I CB 1.224 38.875 38.000 -0.581 0.000 1.411 2 I HN -0.191 7.996 8.210 -0.037 0.000 0.454 3 V N 2.567 122.406 119.914 -0.125 0.000 2.237 3 V HA -0.267 3.790 4.120 -0.105 0.000 0.245 3 V C 1.832 177.892 176.094 -0.057 0.000 1.046 3 V CA 3.133 65.380 62.300 -0.088 0.000 1.007 3 V CB -0.955 30.833 31.823 -0.059 0.000 0.638 3 V HN -0.255 7.874 8.190 -0.102 0.000 0.445 4 E N -1.472 118.707 120.200 -0.034 0.000 2.333 4 E HA -0.270 4.070 4.350 -0.016 0.000 0.198 4 E C 1.950 178.544 176.600 -0.010 0.000 1.007 4 E CA 2.509 58.899 56.400 -0.016 0.000 0.845 4 E CB -0.228 29.469 29.700 -0.004 0.000 0.766 4 E HN 0.154 8.496 8.360 -0.031 0.000 0.507 5 Q N -2.681 117.109 119.800 -0.016 0.000 2.204 5 Q HA -0.113 4.238 4.340 0.018 0.000 0.198 5 Q C 1.800 177.795 176.000 -0.009 0.000 0.946 5 Q CA 2.814 58.621 55.803 0.006 0.000 0.859 5 Q CB 0.312 29.074 28.738 0.041 0.000 0.946 5 Q HN -0.143 7.938 8.270 -0.034 0.168 0.474 6 c N -2.738 115.833 118.600 -0.048 0.000 2.735 6 c HA 0.167 4.726 4.570 -0.018 0.000 0.271 6 c C 0.719 174.787 174.090 -0.037 0.000 1.281 6 c CA 0.336 56.638 56.329 -0.046 0.000 1.719 6 c CB -0.752 41.701 42.510 -0.094 0.000 2.024 6 c HN 0.246 8.323 8.230 -0.080 0.105 0.566 7 C N 0.793 120.070 119.300 -0.039 0.000 2.525 7 C HA 0.144 4.588 4.460 -0.027 0.000 0.313 7 C C 0.043 175.023 174.990 -0.016 0.000 1.311 7 C CA 0.825 59.826 59.018 -0.029 0.000 1.725 7 C CB -2.378 25.343 27.740 -0.033 0.000 1.926 7 C HN 0.625 8.727 8.230 -0.045 0.101 0.595 8 T N -1.293 113.255 114.554 -0.011 0.000 3.056 8 T HA 0.090 4.437 4.350 -0.005 0.000 0.243 8 T C 0.421 175.121 174.700 -0.000 0.000 0.995 8 T CA 0.889 62.987 62.100 -0.004 0.000 1.091 8 T CB 1.263 70.131 68.868 0.001 0.000 0.990 8 T HN -0.160 7.973 8.240 -0.011 0.100 0.464 9 S N -0.246 115.456 115.700 0.002 0.000 3.078 9 S HA 0.114 4.586 4.470 0.004 0.000 0.248 9 S C -0.783 173.822 174.600 0.009 0.000 0.857 9 S CA 0.142 58.346 58.200 0.006 0.000 1.139 9 S CB 1.261 64.467 63.200 0.011 0.000 1.186 9 S HN -0.217 8.094 8.310 0.002 0.000 0.567 10 I N -0.711 119.860 120.570 0.003 0.000 8.900 10 I HA -0.548 3.752 4.170 -0.006 -0.134 0.126 10 I C 0.199 176.327 176.117 0.018 0.000 1.856 10 I CA 1.222 62.525 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 -0.586 7.622 8.210 -0.003 0.000 0.173 11 c N 6.930 125.542 118.600 0.021 0.000 2.396 11 c HA 0.060 4.665 4.570 0.059 0.000 0.359 11 c C 0.332 174.462 174.090 0.066 0.000 1.307 11 c CA -0.657 55.704 56.329 0.052 0.000 2.392 11 c CB 0.903 43.452 42.510 0.065 0.000 2.245 11 c HN 0.348 8.580 8.230 0.004 0.000 0.615 12 S N 0.792 116.553 115.700 0.100 0.000 2.672 12 S HA 0.223 4.751 4.470 0.096 0.000 0.276 12 S C 0.989 175.655 174.600 0.111 0.000 1.207 12 S CA -1.157 57.117 58.200 0.123 0.000 1.002 12 S CB 1.379 64.687 63.200 0.180 0.000 0.998 12 S HN -0.121 8.487 8.310 0.116 -0.228 0.542 13 L N 4.106 125.367 121.223 0.063 0.000 2.043 13 L HA -0.304 4.000 4.340 -0.059 0.000 0.212 13 L C 1.347 178.136 176.870 -0.134 0.000 1.075 13 L CA 3.703 58.487 54.840 -0.093 0.000 0.752 13 L CB -0.057 41.851 42.059 -0.252 0.000 0.891 13 L HN 0.544 8.829 8.230 0.091 0.000 0.432 14 Y N -3.302 117.019 120.300 0.034 0.000 2.242 14 Y HA -0.299 4.265 4.550 0.024 0.000 0.291 14 Y C 2.627 178.553 175.900 0.042 0.000 1.137 14 Y CA 3.073 61.190 58.100 0.029 0.000 1.181 14 Y CB -1.128 37.341 38.460 0.016 0.000 0.989 14 Y HN -0.148 8.308 8.280 0.301 0.005 0.527 15 Q N -1.138 118.801 119.800 0.232 0.000 2.170 15 Q HA -0.286 4.244 4.340 0.152 -0.099 0.203 15 Q C 2.350 178.515 176.000 0.275 0.000 0.976 15 Q CA 3.150 59.076 55.803 0.204 0.000 0.858 15 Q CB -0.297 28.564 28.738 0.206 0.000 0.907 15 Q HN 0.028 8.345 8.270 0.252 0.104 0.433 16 L N -2.218 119.142 121.223 0.229 0.000 2.141 16 L HA -0.296 4.324 4.340 0.467 0.000 0.209 16 L C 2.474 179.492 176.870 0.246 0.000 1.094 16 L CA 2.608 57.617 54.840 0.282 0.000 0.763 16 L CB -0.332 41.792 42.059 0.108 0.000 0.908 16 L HN -0.264 8.044 8.230 0.154 0.014 0.437 17 E N -0.270 119.995 120.200 0.108 0.000 2.118 17 E HA -0.376 4.001 4.350 0.045 0.000 0.195 17 E C 2.492 179.100 176.600 0.014 0.000 0.992 17 E CA 3.318 59.748 56.400 0.049 0.000 0.804 17 E CB -0.562 29.149 29.700 0.019 0.000 0.741 17 E HN -0.445 7.859 8.360 0.082 0.105 0.458 18 N N -1.506 117.157 118.700 -0.062 0.000 2.192 18 N HA -0.264 4.369 4.740 -0.178 0.000 0.188 18 N C 1.153 176.435 175.510 -0.379 0.000 1.013 18 N CA 2.513 55.393 53.050 -0.283 0.000 0.863 18 N CB -0.290 37.898 38.487 -0.498 0.000 0.990 18 N HN -0.463 7.899 8.380 -0.004 0.015 0.430 19 Y N -5.406 114.900 120.300 0.011 0.000 2.523 19 Y HA -0.048 4.506 4.550 0.007 0.000 0.279 19 Y C 0.102 176.004 175.900 0.002 0.000 1.139 19 Y CA -0.060 58.044 58.100 0.006 0.000 1.296 19 Y CB -0.235 38.228 38.460 0.004 0.000 1.045 19 Y HN -0.738 7.459 8.280 0.086 0.134 0.538 20 C N 0.889 120.264 119.300 0.124 0.000 2.741 20 C HA -0.160 4.348 4.460 0.080 0.000 0.403 20 C C 0.561 175.577 174.990 0.045 0.000 1.282 20 C CA 0.885 59.946 59.018 0.072 0.000 2.053 20 C CB 0.256 28.020 27.740 0.040 0.000 2.731 20 C HN -0.301 7.803 8.230 0.107 0.191 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 0.034 0.000 0.667