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_E 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 -0.432 120.113 120.570 -0.041 0.000 4.228 2 I HA 0.376 4.371 4.170 -0.291 0.000 0.298 2 I C -0.370 175.628 176.117 -0.198 0.000 1.206 2 I CA 0.406 61.540 61.300 -0.278 0.000 1.322 2 I CB 1.222 38.873 38.000 -0.583 0.000 1.411 2 I HN -0.190 7.998 8.210 -0.036 0.000 0.454 3 V N 2.563 122.402 119.914 -0.125 0.000 2.237 3 V HA -0.268 3.789 4.120 -0.105 0.000 0.245 3 V C 1.827 177.887 176.094 -0.056 0.000 1.046 3 V CA 3.141 65.388 62.300 -0.088 0.000 1.007 3 V CB -0.961 30.826 31.823 -0.059 0.000 0.638 3 V HN -0.257 7.872 8.190 -0.102 0.000 0.445 4 E N -1.468 118.712 120.200 -0.034 0.000 2.333 4 E HA -0.272 4.068 4.350 -0.016 0.000 0.198 4 E C 1.957 178.551 176.600 -0.010 0.000 1.007 4 E CA 2.524 58.914 56.400 -0.016 0.000 0.845 4 E CB -0.231 29.467 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 -2.692 117.098 119.800 -0.015 0.000 2.259 5 Q HA -0.113 4.239 4.340 0.019 0.000 0.201 5 Q C 1.796 177.791 176.000 -0.008 0.000 0.938 5 Q CA 2.811 58.618 55.803 0.006 0.000 0.872 5 Q CB 0.312 29.075 28.738 0.042 0.000 0.971 5 Q HN -0.141 7.940 8.270 -0.034 0.168 0.494 6 c N -2.724 115.847 118.600 -0.048 0.000 2.735 6 c HA 0.167 4.726 4.570 -0.018 0.000 0.271 6 c C 0.727 174.795 174.090 -0.037 0.000 1.281 6 c CA 0.341 56.643 56.329 -0.046 0.000 1.719 6 c CB -0.762 41.691 42.510 -0.094 0.000 2.024 6 c HN 0.256 8.333 8.230 -0.080 0.105 0.566 7 C N 0.752 120.029 119.300 -0.039 0.000 2.525 7 C HA 0.144 4.587 4.460 -0.027 0.000 0.313 7 C C 0.067 175.047 174.990 -0.016 0.000 1.311 7 C CA 0.847 59.847 59.018 -0.029 0.000 1.725 7 C CB -2.340 25.380 27.740 -0.033 0.000 1.926 7 C HN 0.634 8.736 8.230 -0.045 0.101 0.595 8 T N -1.300 113.248 114.554 -0.011 0.000 3.056 8 T HA 0.088 4.435 4.350 -0.005 0.000 0.243 8 T C 0.427 175.127 174.700 0.000 0.000 0.995 8 T CA 0.920 63.018 62.100 -0.004 0.000 1.091 8 T CB 1.253 70.122 68.868 0.001 0.000 0.990 8 T HN -0.162 7.974 8.240 -0.011 0.098 0.464 9 S N -0.255 115.446 115.700 0.003 0.000 3.078 9 S HA 0.112 4.585 4.470 0.004 0.000 0.248 9 S C -0.788 173.817 174.600 0.009 0.000 0.857 9 S CA 0.138 58.341 58.200 0.006 0.000 1.139 9 S CB 1.252 64.459 63.200 0.011 0.000 1.186 9 S HN -0.215 8.097 8.310 0.002 0.000 0.567 10 I N -0.724 119.848 120.570 0.003 0.000 8.900 10 I HA -0.549 3.754 4.170 -0.006 -0.136 0.126 10 I C 0.216 176.344 176.117 0.018 0.000 1.856 10 I CA 1.222 62.525 61.300 0.004 0.000 2.051 10 I CB -0.716 37.288 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 6.916 125.529 118.600 0.021 0.000 2.396 11 c HA 0.059 4.665 4.570 0.059 0.000 0.359 11 c C 0.329 174.459 174.090 0.066 0.000 1.307 11 c CA -0.645 55.715 56.329 0.053 0.000 2.392 11 c CB 0.905 43.454 42.510 0.066 0.000 2.245 11 c HN 0.354 8.586 8.230 0.004 0.000 0.615 12 S N 0.794 116.554 115.700 0.100 0.000 2.672 12 S HA 0.223 4.751 4.470 0.096 0.000 0.276 12 S C 0.994 175.660 174.600 0.111 0.000 1.207 12 S CA -1.151 57.122 58.200 0.123 0.000 1.002 12 S CB 1.377 64.685 63.200 0.180 0.000 0.998 12 S HN -0.121 8.488 8.310 0.116 -0.229 0.542 13 L N 4.085 125.345 121.223 0.063 0.000 2.042 13 L HA -0.303 4.002 4.340 -0.059 0.000 0.210 13 L C 1.345 178.135 176.870 -0.133 0.000 1.076 13 L CA 3.695 58.480 54.840 -0.093 0.000 0.749 13 L CB -0.056 41.852 42.059 -0.252 0.000 0.893 13 L HN 0.541 8.826 8.230 0.091 0.000 0.432 14 Y N -3.295 117.025 120.300 0.034 0.000 2.242 14 Y HA -0.297 4.267 4.550 0.024 0.000 0.291 14 Y C 2.635 178.561 175.900 0.042 0.000 1.137 14 Y CA 3.073 61.190 58.100 0.029 0.000 1.181 14 Y CB -1.134 37.335 38.460 0.016 0.000 0.989 14 Y HN -0.149 8.308 8.280 0.303 0.004 0.527 15 Q N -1.110 118.829 119.800 0.232 0.000 2.170 15 Q HA -0.288 4.243 4.340 0.152 -0.099 0.203 15 Q C 2.361 178.526 176.000 0.274 0.000 0.976 15 Q CA 3.163 59.089 55.803 0.204 0.000 0.858 15 Q CB -0.297 28.564 28.738 0.205 0.000 0.907 15 Q HN 0.026 8.345 8.270 0.253 0.103 0.433 16 L N -2.274 119.086 121.223 0.228 0.000 2.141 16 L HA -0.296 4.323 4.340 0.465 0.000 0.209 16 L C 2.487 179.504 176.870 0.245 0.000 1.094 16 L CA 2.598 57.606 54.840 0.281 0.000 0.763 16 L CB -0.337 41.786 42.059 0.108 0.000 0.908 16 L HN -0.264 8.045 8.230 0.154 0.014 0.437 17 E N -0.290 119.975 120.200 0.108 0.000 2.118 17 E HA -0.373 4.004 4.350 0.046 0.000 0.195 17 E C 2.491 179.099 176.600 0.014 0.000 0.992 17 E CA 3.298 59.728 56.400 0.050 0.000 0.804 17 E CB -0.563 29.149 29.700 0.020 0.000 0.741 17 E HN -0.440 7.862 8.360 0.083 0.108 0.458 18 N N -1.483 117.180 118.700 -0.061 0.000 2.192 18 N HA -0.264 4.370 4.740 -0.177 0.000 0.188 18 N C 1.144 176.428 175.510 -0.376 0.000 1.013 18 N CA 2.516 55.398 53.050 -0.280 0.000 0.863 18 N CB -0.284 37.906 38.487 -0.496 0.000 0.990 18 N HN -0.467 7.896 8.380 -0.003 0.015 0.430 19 Y N -5.400 114.907 120.300 0.011 0.000 2.523 19 Y HA -0.049 4.505 4.550 0.007 0.000 0.279 19 Y C 0.105 176.006 175.900 0.002 0.000 1.139 19 Y CA -0.058 58.046 58.100 0.006 0.000 1.296 19 Y CB -0.227 38.236 38.460 0.005 0.000 1.045 19 Y HN -0.749 7.450 8.280 0.088 0.134 0.538 20 C N 0.894 120.269 119.300 0.125 0.000 2.741 20 C HA -0.161 4.347 4.460 0.080 0.000 0.403 20 C C 0.565 175.582 174.990 0.045 0.000 1.282 20 C CA 0.889 59.950 59.018 0.072 0.000 2.053 20 C CB 0.253 28.017 27.740 0.040 0.000 2.731 20 C HN -0.301 7.803 8.230 0.108 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