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 4aiy_1_A 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 4.004 3.960 0.073 0.000 0.244 1 G C 0.000 174.945 174.900 0.075 0.000 0.946 1 G CA 0.000 45.144 45.100 0.073 0.000 0.502 2 I N 0.023 120.561 120.570 -0.053 0.000 3.971 2 I HA 0.355 4.327 4.170 -0.330 0.000 0.303 2 I C 0.174 176.148 176.117 -0.240 0.000 1.233 2 I CA 0.045 61.150 61.300 -0.324 0.000 1.346 2 I CB 1.118 38.716 38.000 -0.670 0.000 1.273 2 I HN -0.252 7.930 8.210 -0.047 0.000 0.448 3 V N 2.432 122.259 119.914 -0.145 0.000 2.255 3 V HA -0.239 3.807 4.120 -0.124 0.000 0.243 3 V C 1.704 177.759 176.094 -0.065 0.000 1.038 3 V CA 3.512 65.751 62.300 -0.103 0.000 1.008 3 V CB -0.572 31.209 31.823 -0.071 0.000 0.645 3 V HN -0.389 7.732 8.190 -0.114 0.000 0.449 4 E N -1.136 119.040 120.200 -0.040 0.000 2.267 4 E HA -0.313 4.026 4.350 -0.019 0.000 0.197 4 E C 2.136 178.727 176.600 -0.014 0.000 0.998 4 E CA 2.817 59.205 56.400 -0.020 0.000 0.830 4 E CB -0.293 29.403 29.700 -0.007 0.000 0.751 4 E HN 0.142 8.479 8.360 -0.038 0.000 0.491 5 Q N -2.690 117.100 119.800 -0.018 0.000 2.163 5 Q HA -0.150 4.201 4.340 0.018 0.000 0.198 5 Q C 1.845 177.839 176.000 -0.010 0.000 0.954 5 Q CA 3.016 58.822 55.803 0.005 0.000 0.851 5 Q CB 0.126 28.890 28.738 0.042 0.000 0.928 5 Q HN -0.040 8.077 8.270 -0.034 0.133 0.459 6 c N -2.737 115.833 118.600 -0.049 0.000 2.735 6 c HA 0.148 4.768 4.570 -0.021 -0.062 0.271 6 c C 0.894 174.960 174.090 -0.039 0.000 1.281 6 c CA 0.345 56.646 56.329 -0.048 0.000 1.719 6 c CB -0.801 41.652 42.510 -0.095 0.000 2.024 6 c HN -0.249 7.848 8.230 -0.080 0.084 0.566 7 C N 0.569 119.845 119.300 -0.040 0.000 2.480 7 C HA 0.109 4.552 4.460 -0.029 0.000 0.317 7 C C 0.050 175.030 174.990 -0.018 0.000 1.300 7 C CA 1.084 60.084 59.018 -0.030 0.000 1.706 7 C CB -2.319 25.401 27.740 -0.034 0.000 1.840 7 C HN 0.778 8.873 8.230 -0.047 0.107 0.596 8 T N -1.689 112.857 114.554 -0.012 0.000 3.058 8 T HA 0.091 4.438 4.350 -0.006 0.000 0.247 8 T C 0.430 175.129 174.700 -0.001 0.000 0.987 8 T CA 0.779 62.876 62.100 -0.005 0.000 1.062 8 T CB 1.185 70.053 68.868 -0.000 0.000 1.048 8 T HN -0.232 7.902 8.240 -0.013 0.099 0.468 9 S N 0.102 115.803 115.700 0.002 0.000 3.082 9 S HA 0.143 4.616 4.470 0.004 0.000 0.253 9 S C -0.587 174.018 174.600 0.007 0.000 0.961 9 S CA 0.051 58.255 58.200 0.006 0.000 1.129 9 S CB 1.319 64.526 63.200 0.012 0.000 1.083 9 S HN -0.297 8.014 8.310 0.001 0.000 0.605 10 I N -0.114 120.456 120.570 0.000 0.000 8.714 10 I HA -0.543 3.747 4.170 -0.010 -0.126 0.126 10 I C -0.726 175.398 176.117 0.012 0.000 1.854 10 I CA 0.912 62.212 61.300 -0.001 0.000 2.050 10 I CB -0.770 37.230 38.000 0.000 0.000 3.870 10 I HN -0.645 7.562 8.210 -0.005 0.000 0.173 11 c N 6.725 125.332 118.600 0.011 0.000 2.595 11 c HA -0.005 4.597 4.570 0.054 0.000 0.384 11 c C 0.378 174.493 174.090 0.042 0.000 1.289 11 c CA -0.643 55.710 56.329 0.041 0.000 2.372 11 c CB 0.767 43.309 42.510 0.053 0.000 2.593 11 c HN 0.263 8.490 8.230 -0.005 0.000 0.639 12 S N 1.335 117.076 115.700 0.068 0.000 2.652 12 S HA 0.215 4.703 4.470 0.030 0.000 0.270 12 S C 1.078 175.690 174.600 0.020 0.000 1.243 12 S CA -1.315 56.919 58.200 0.057 0.000 0.999 12 S CB 1.736 65.007 63.200 0.118 0.000 0.973 12 S HN 0.040 8.679 8.310 0.091 -0.275 0.544 13 L N 2.066 123.238 121.223 -0.085 0.000 2.043 13 L HA -0.317 3.951 4.340 -0.120 0.000 0.212 13 L C 1.309 178.056 176.870 -0.205 0.000 1.075 13 L CA 3.616 58.331 54.840 -0.207 0.000 0.752 13 L CB -0.047 41.770 42.059 -0.403 0.000 0.891 13 L HN 0.486 8.664 8.230 -0.087 0.000 0.432 14 Y N -5.353 114.966 120.300 0.033 0.000 2.352 14 Y HA -0.359 4.204 4.550 0.021 0.000 0.292 14 Y C 2.461 178.383 175.900 0.037 0.000 1.136 14 Y CA 2.548 60.664 58.100 0.026 0.000 1.227 14 Y CB -1.035 37.434 38.460 0.015 0.000 0.991 14 Y HN -0.018 8.130 8.280 -0.216 0.002 0.545 15 Q N -1.015 118.903 119.800 0.196 0.000 2.187 15 Q HA -0.223 4.205 4.340 0.146 0.000 0.199 15 Q C 2.147 178.300 176.000 0.255 0.000 0.957 15 Q CA 2.617 58.532 55.803 0.186 0.000 0.857 15 Q CB 0.033 28.882 28.738 0.185 0.000 0.929 15 Q HN -0.467 7.760 8.270 0.175 0.148 0.453 16 L N -2.026 119.325 121.223 0.213 0.000 2.217 16 L HA -0.264 4.367 4.340 0.484 0.000 0.211 16 L C 2.439 179.456 176.870 0.246 0.000 1.107 16 L CA 2.525 57.534 54.840 0.281 0.000 0.783 16 L CB -0.312 41.811 42.059 0.107 0.000 0.919 16 L HN -0.118 8.100 8.230 0.130 0.090 0.442 17 E N -0.124 120.149 120.200 0.121 0.000 2.118 17 E HA -0.365 4.024 4.350 0.064 0.000 0.195 17 E C 2.460 179.070 176.600 0.016 0.000 0.992 17 E CA 3.373 59.814 56.400 0.069 0.000 0.804 17 E CB -0.497 29.243 29.700 0.067 0.000 0.741 17 E HN -0.373 8.026 8.360 0.101 0.022 0.458 18 N N -1.703 116.951 118.700 -0.077 0.000 2.192 18 N HA -0.279 4.349 4.740 -0.187 0.000 0.188 18 N C 1.298 176.570 175.510 -0.397 0.000 1.013 18 N CA 2.357 55.226 53.050 -0.302 0.000 0.863 18 N CB -0.321 37.851 38.487 -0.525 0.000 0.990 18 N HN -0.414 7.941 8.380 -0.023 0.011 0.430 19 Y N -5.111 115.198 120.300 0.014 0.000 2.500 19 Y HA -0.028 4.527 4.550 0.009 0.000 0.270 19 Y C 0.178 176.082 175.900 0.006 0.000 1.134 19 Y CA -0.083 58.022 58.100 0.009 0.000 1.293 19 Y CB -0.207 38.257 38.460 0.006 0.000 1.063 19 Y HN -0.758 7.412 8.280 0.047 0.138 0.534 20 C N 0.865 120.240 119.300 0.125 0.000 2.775 20 C HA -0.142 4.369 4.460 0.085 0.000 0.391 20 C C 0.404 175.424 174.990 0.049 0.000 1.295 20 C CA 0.916 59.980 59.018 0.076 0.000 2.119 20 C CB 0.405 28.174 27.740 0.049 0.000 2.705 20 C HN -0.212 7.886 8.230 0.102 0.194 0.710 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.756 4.740 0.027 0.000 0.220 21 N CA 0.000 53.066 53.050 0.027 0.000 0.885 21 N CB 0.000 38.502 38.487 0.026 0.000 1.341 21 N HN 0.000 8.403 8.380 0.038 0.000 0.667