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 5aiy_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 3.988 3.960 0.046 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.125 45.100 0.042 0.000 0.502 2 I N -0.661 119.824 120.570 -0.143 0.000 4.399 2 I HA 0.373 4.370 4.170 -0.288 0.000 0.301 2 I C -0.197 175.775 176.117 -0.242 0.000 1.198 2 I CA 0.033 61.097 61.300 -0.393 0.000 1.315 2 I CB 1.030 38.440 38.000 -0.983 0.000 1.452 2 I HN -0.392 7.742 8.210 -0.126 0.000 0.457 3 V N 2.611 122.419 119.914 -0.176 0.000 2.229 3 V HA -0.255 3.792 4.120 -0.122 0.000 0.243 3 V C 1.779 177.833 176.094 -0.066 0.000 1.042 3 V CA 3.088 65.321 62.300 -0.112 0.000 1.000 3 V CB -0.976 30.796 31.823 -0.085 0.000 0.637 3 V HN -0.323 7.765 8.190 -0.170 0.000 0.446 4 E N -1.278 118.894 120.200 -0.046 0.000 2.331 4 E HA -0.252 4.086 4.350 -0.020 0.000 0.199 4 E C 1.444 178.037 176.600 -0.011 0.000 1.008 4 E CA 2.664 59.051 56.400 -0.022 0.000 0.843 4 E CB -0.334 29.359 29.700 -0.012 0.000 0.761 4 E HN 0.167 8.497 8.360 -0.050 0.000 0.507 5 Q N -2.790 117.002 119.800 -0.012 0.000 2.204 5 Q HA -0.068 4.287 4.340 0.026 0.000 0.198 5 Q C 1.135 177.144 176.000 0.016 0.000 0.946 5 Q CA 2.518 58.332 55.803 0.019 0.000 0.859 5 Q CB 0.469 29.241 28.738 0.057 0.000 0.946 5 Q HN -0.163 7.919 8.270 -0.035 0.167 0.474 6 c N -2.634 115.959 118.600 -0.011 0.000 2.791 6 c HA 0.253 4.834 4.570 0.018 0.000 0.288 6 c C 1.443 175.525 174.090 -0.013 0.000 1.271 6 c CA 0.189 56.515 56.329 -0.004 0.000 1.726 6 c CB -0.571 41.926 42.510 -0.020 0.000 2.145 6 c HN -0.058 8.058 8.230 -0.042 0.089 0.572 7 C N 0.915 120.201 119.300 -0.024 0.000 2.539 7 C HA -0.193 4.255 4.460 -0.019 0.000 0.271 7 C C 0.323 175.307 174.990 -0.010 0.000 1.412 7 C CA 2.709 61.715 59.018 -0.020 0.000 1.729 7 C CB -1.411 26.313 27.740 -0.026 0.000 1.739 7 C HN 0.752 8.849 8.230 -0.033 0.114 0.570 8 T N -1.130 113.422 114.554 -0.004 0.000 2.866 8 T HA -0.108 4.241 4.350 -0.001 0.000 0.250 8 T C 0.292 174.994 174.700 0.004 0.000 1.033 8 T CA 1.644 63.744 62.100 0.001 0.000 1.145 8 T CB 0.336 69.207 68.868 0.005 0.000 0.866 8 T HN -0.058 8.108 8.240 -0.003 0.073 0.434 9 S N -0.820 114.884 115.700 0.007 0.000 2.865 9 S HA 0.073 4.546 4.470 0.006 0.000 0.240 9 S C -0.980 173.627 174.600 0.012 0.000 0.795 9 S CA -0.181 58.024 58.200 0.009 0.000 1.073 9 S CB 0.809 64.016 63.200 0.011 0.000 1.393 9 S HN -0.348 7.968 8.310 0.009 0.000 0.491 10 I N -1.020 119.556 120.570 0.010 0.000 8.975 10 I HA -0.498 3.758 4.170 0.009 -0.080 0.126 10 I C -1.353 174.780 176.117 0.027 0.000 1.857 10 I CA 1.073 62.381 61.300 0.014 0.000 2.051 10 I CB -0.232 37.774 38.000 0.010 0.000 3.917 10 I HN -0.462 7.752 8.210 0.005 0.000 0.173 11 c N 4.327 122.949 118.600 0.038 0.000 2.328 11 c HA 0.157 4.765 4.570 0.064 0.000 0.378 11 c C 0.100 174.225 174.090 0.057 0.000 1.249 11 c CA -1.060 55.308 56.329 0.064 0.000 2.204 11 c CB 1.203 43.776 42.510 0.105 0.000 2.218 11 c HN 0.081 8.330 8.230 0.032 0.000 0.564 12 S N 0.022 115.767 115.700 0.075 0.000 2.645 12 S HA 0.125 4.622 4.470 0.045 0.000 0.266 12 S C 0.793 175.408 174.600 0.025 0.000 1.258 12 S CA -0.162 58.078 58.200 0.067 0.000 0.990 12 S CB 1.128 64.406 63.200 0.131 0.000 0.967 12 S HN 0.038 8.403 8.310 0.093 0.000 0.556 13 L N 2.320 123.498 121.223 -0.075 0.000 2.042 13 L HA -0.265 3.999 4.340 -0.126 0.000 0.210 13 L C 1.298 178.023 176.870 -0.241 0.000 1.076 13 L CA 3.456 58.166 54.840 -0.217 0.000 0.749 13 L CB -0.152 41.660 42.059 -0.411 0.000 0.893 13 L HN 0.555 8.744 8.230 -0.068 0.000 0.432 14 Y N -2.895 117.411 120.300 0.010 0.000 2.242 14 Y HA -0.346 4.198 4.550 -0.010 0.000 0.291 14 Y C 2.389 178.277 175.900 -0.019 0.000 1.137 14 Y CA 3.074 61.169 58.100 -0.008 0.000 1.181 14 Y CB -1.275 37.177 38.460 -0.014 0.000 0.989 14 Y HN -0.163 8.019 8.280 -0.163 0.000 0.527 15 Q N -1.748 118.147 119.800 0.157 0.000 2.181 15 Q HA -0.296 4.059 4.340 0.025 0.000 0.205 15 Q C 2.287 178.339 176.000 0.087 0.000 0.980 15 Q CA 3.107 58.964 55.803 0.090 0.000 0.862 15 Q CB -0.699 28.121 28.738 0.137 0.000 0.905 15 Q HN 0.139 8.519 8.270 0.183 0.000 0.429 16 L N -3.882 117.421 121.223 0.134 0.000 2.217 16 L HA -0.210 4.430 4.340 0.500 0.000 0.211 16 L C 2.361 179.306 176.870 0.125 0.000 1.107 16 L CA 2.108 57.084 54.840 0.227 0.000 0.783 16 L CB -0.334 41.797 42.059 0.121 0.000 0.919 16 L HN -0.582 7.590 8.230 0.091 0.113 0.442 17 E N -0.156 120.060 120.200 0.028 0.000 2.153 17 E HA -0.315 4.046 4.350 0.019 0.000 0.194 17 E C 2.184 178.740 176.600 -0.073 0.000 0.988 17 E CA 3.250 59.651 56.400 0.002 0.000 0.811 17 E CB -0.556 29.161 29.700 0.029 0.000 0.746 17 E HN -0.344 7.895 8.360 0.028 0.137 0.466 18 N N -2.063 116.504 118.700 -0.223 0.000 2.272 18 N HA -0.239 4.359 4.740 -0.236 0.000 0.185 18 N C 0.715 175.955 175.510 -0.449 0.000 1.014 18 N CA 1.970 54.774 53.050 -0.410 0.000 0.870 18 N CB -0.315 37.769 38.487 -0.670 0.000 0.975 18 N HN -0.548 7.594 8.380 -0.202 0.117 0.433 19 Y N -5.064 115.247 120.300 0.017 0.000 2.493 19 Y HA 0.017 4.573 4.550 0.011 0.000 0.275 19 Y C -0.273 175.632 175.900 0.008 0.000 1.183 19 Y CA -0.801 57.305 58.100 0.011 0.000 1.258 19 Y CB -1.096 37.369 38.460 0.008 0.000 1.108 19 Y HN -0.757 7.217 8.280 -0.277 0.140 0.521 20 C N 1.085 120.440 119.300 0.091 0.000 2.520 20 C HA 0.014 4.522 4.460 0.080 0.000 0.376 20 C C -0.554 174.464 174.990 0.046 0.000 1.268 20 C CA -0.222 58.835 59.018 0.065 0.000 2.414 20 C CB 0.188 27.950 27.740 0.036 0.000 2.521 20 C HN -0.182 7.859 8.230 0.023 0.203 0.618 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.759 4.740 0.031 0.000 0.220 21 N CA 0.000 53.067 53.050 0.029 0.000 0.885 21 N CB 0.000 38.503 38.487 0.027 0.000 1.341 21 N HN 0.000 8.403 8.380 0.038 0.000 0.667