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_K 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 -0.441 120.104 120.570 -0.041 0.000 4.228 2 I HA 0.376 4.371 4.170 -0.293 0.000 0.298 2 I C -0.370 175.628 176.117 -0.198 0.000 1.206 2 I CA 0.404 61.537 61.300 -0.278 0.000 1.322 2 I CB 1.227 38.877 38.000 -0.583 0.000 1.411 2 I HN -0.188 8.000 8.210 -0.036 0.000 0.454 3 V N 2.565 122.403 119.914 -0.125 0.000 2.237 3 V HA -0.264 3.793 4.120 -0.105 0.000 0.245 3 V C 1.830 177.890 176.094 -0.056 0.000 1.046 3 V CA 3.132 65.380 62.300 -0.088 0.000 1.007 3 V CB -0.951 30.836 31.823 -0.059 0.000 0.638 3 V HN -0.258 7.871 8.190 -0.101 0.000 0.445 4 E N -1.456 118.723 120.200 -0.034 0.000 2.333 4 E HA -0.270 4.071 4.350 -0.016 0.000 0.198 4 E C 1.949 178.542 176.600 -0.010 0.000 1.007 4 E CA 2.514 58.905 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 8.497 8.360 -0.031 0.000 0.507 5 Q N -2.699 117.091 119.800 -0.016 0.000 2.259 5 Q HA -0.112 4.239 4.340 0.019 0.000 0.201 5 Q C 1.774 177.769 176.000 -0.009 0.000 0.938 5 Q CA 2.802 58.609 55.803 0.006 0.000 0.872 5 Q CB 0.309 29.071 28.738 0.041 0.000 0.971 5 Q HN -0.138 7.945 8.270 -0.034 0.167 0.494 6 c N -2.752 115.819 118.600 -0.048 0.000 2.735 6 c HA 0.171 4.730 4.570 -0.018 0.000 0.271 6 c C 0.705 174.773 174.090 -0.037 0.000 1.281 6 c CA 0.306 56.607 56.329 -0.046 0.000 1.719 6 c CB -0.748 41.705 42.510 -0.095 0.000 2.024 6 c HN 0.244 8.321 8.230 -0.080 0.105 0.566 7 C N 0.790 120.067 119.300 -0.039 0.000 2.525 7 C HA 0.147 4.590 4.460 -0.027 0.000 0.313 7 C C 0.048 175.029 174.990 -0.016 0.000 1.311 7 C CA 0.833 59.834 59.018 -0.029 0.000 1.725 7 C CB -2.354 25.366 27.740 -0.033 0.000 1.926 7 C HN 0.631 8.733 8.230 -0.045 0.101 0.595 8 T N -1.339 113.208 114.554 -0.011 0.000 3.056 8 T HA 0.089 4.437 4.350 -0.005 0.000 0.243 8 T C 0.423 175.123 174.700 -0.000 0.000 0.995 8 T CA 0.904 63.002 62.100 -0.004 0.000 1.091 8 T CB 1.259 70.127 68.868 0.001 0.000 0.990 8 T HN -0.161 7.974 8.240 -0.011 0.099 0.464 9 S N -0.252 115.450 115.700 0.002 0.000 3.078 9 S HA 0.113 4.586 4.470 0.004 0.000 0.248 9 S C -0.790 173.815 174.600 0.009 0.000 0.857 9 S CA 0.141 58.345 58.200 0.006 0.000 1.139 9 S CB 1.261 64.468 63.200 0.011 0.000 1.186 9 S HN -0.211 8.101 8.310 0.002 0.000 0.567 10 I N -0.714 119.858 120.570 0.003 0.000 8.900 10 I HA -0.547 3.755 4.170 -0.006 -0.136 0.126 10 I C 0.215 176.343 176.117 0.018 0.000 1.856 10 I CA 1.215 62.518 61.300 0.004 0.000 2.051 10 I CB -0.726 37.278 38.000 0.007 0.000 3.903 10 I HN -0.589 7.619 8.210 -0.003 0.000 0.173 11 c N 6.925 125.537 118.600 0.021 0.000 2.470 11 c HA 0.058 4.664 4.570 0.059 0.000 0.350 11 c C 0.327 174.457 174.090 0.066 0.000 1.341 11 c CA -0.643 55.717 56.329 0.053 0.000 2.440 11 c CB 0.896 43.446 42.510 0.065 0.000 2.295 11 c HN 0.353 8.585 8.230 0.004 0.000 0.645 12 S N 0.776 116.536 115.700 0.100 0.000 2.672 12 S HA 0.225 4.753 4.470 0.096 0.000 0.276 12 S C 0.981 175.648 174.600 0.111 0.000 1.207 12 S CA -1.169 57.105 58.200 0.123 0.000 1.002 12 S CB 1.388 64.697 63.200 0.180 0.000 0.998 12 S HN -0.122 8.485 8.310 0.116 -0.228 0.542 13 L N 4.116 125.377 121.223 0.063 0.000 2.043 13 L HA -0.305 3.999 4.340 -0.059 0.000 0.212 13 L C 1.347 178.136 176.870 -0.134 0.000 1.075 13 L CA 3.713 58.498 54.840 -0.093 0.000 0.752 13 L CB -0.059 41.849 42.059 -0.252 0.000 0.891 13 L HN 0.544 8.828 8.230 0.091 0.000 0.432 14 Y N -3.324 116.996 120.300 0.034 0.000 2.242 14 Y HA -0.299 4.266 4.550 0.024 0.000 0.291 14 Y C 2.646 178.571 175.900 0.042 0.000 1.137 14 Y CA 3.077 61.194 58.100 0.029 0.000 1.181 14 Y CB -1.130 37.340 38.460 0.016 0.000 0.989 14 Y HN -0.146 8.309 8.280 0.300 0.004 0.527 15 Q N -1.142 118.798 119.800 0.232 0.000 2.170 15 Q HA -0.285 4.246 4.340 0.153 -0.099 0.203 15 Q C 2.351 178.517 176.000 0.276 0.000 0.976 15 Q CA 3.145 59.071 55.803 0.204 0.000 0.858 15 Q CB -0.296 28.566 28.738 0.206 0.000 0.907 15 Q HN 0.030 8.347 8.270 0.252 0.104 0.433 16 L N -2.227 119.133 121.223 0.229 0.000 2.141 16 L HA -0.292 4.326 4.340 0.463 0.000 0.209 16 L C 2.480 179.498 176.870 0.246 0.000 1.094 16 L CA 2.595 57.603 54.840 0.281 0.000 0.763 16 L CB -0.330 41.794 42.059 0.107 0.000 0.908 16 L HN -0.266 7.951 8.230 0.154 0.105 0.437 17 E N -0.203 120.062 120.200 0.109 0.000 2.118 17 E HA -0.375 4.003 4.350 0.045 0.000 0.195 17 E C 2.471 179.079 176.600 0.014 0.000 0.992 17 E CA 3.346 59.776 56.400 0.050 0.000 0.804 17 E CB -0.555 29.156 29.700 0.019 0.000 0.741 17 E HN -0.455 7.848 8.360 0.083 0.107 0.458 18 N N -1.575 117.089 118.700 -0.060 0.000 2.192 18 N HA -0.264 4.369 4.740 -0.177 0.000 0.188 18 N C 1.157 176.441 175.510 -0.377 0.000 1.013 18 N CA 2.519 55.401 53.050 -0.281 0.000 0.863 18 N CB -0.310 37.880 38.487 -0.496 0.000 0.990 18 N HN -0.445 7.918 8.380 -0.003 0.015 0.430 19 Y N -5.409 114.898 120.300 0.011 0.000 2.523 19 Y HA -0.049 4.505 4.550 0.007 0.000 0.279 19 Y C 0.106 176.007 175.900 0.002 0.000 1.139 19 Y CA -0.063 58.041 58.100 0.006 0.000 1.296 19 Y CB -0.229 38.233 38.460 0.004 0.000 1.045 19 Y HN -0.751 7.449 8.280 0.089 0.133 0.538 20 C N 0.892 120.267 119.300 0.125 0.000 2.741 20 C HA -0.161 4.347 4.460 0.080 0.000 0.403 20 C C 0.563 175.580 174.990 0.045 0.000 1.282 20 C CA 0.890 59.951 59.018 0.072 0.000 2.053 20 C CB 0.255 28.019 27.740 0.040 0.000 2.731 20 C HN -0.296 7.808 8.230 0.108 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 0.035 0.000 0.667