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 3gs2_1_D DATA FIRST_RESID 219 DATA SEQUENCE EVTVTDITAN SITVTFREAQ AAEGFFRDR 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 219 E HA 0.000 nan 4.350 nan 0.000 0.291 219 E C 0.000 176.543 176.600 -0.095 0.000 1.382 219 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 219 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 220 V N 2.332 122.212 119.914 -0.057 0.000 2.417 220 V HA 0.453 4.574 4.120 0.001 0.000 0.291 220 V C -0.184 175.898 176.094 -0.019 0.000 1.024 220 V CA -0.405 61.856 62.300 -0.064 0.000 0.861 220 V CB 1.519 33.364 31.823 0.038 0.000 0.985 220 V HN 0.167 nan 8.190 nan 0.000 0.436 221 T N 4.631 119.167 114.554 -0.030 0.000 2.806 221 T HA 0.544 4.894 4.350 0.001 0.000 0.290 221 T C -0.253 174.482 174.700 0.059 0.000 0.966 221 T CA -0.249 61.855 62.100 0.007 0.000 1.060 221 T CB 1.293 70.155 68.868 -0.011 0.000 0.927 221 T HN 0.391 nan 8.240 nan 0.000 0.485 222 V N 3.920 123.873 119.914 0.065 0.000 2.448 222 V HA 0.620 4.741 4.120 0.001 0.000 0.295 222 V C -0.009 176.140 176.094 0.092 0.000 1.025 222 V CA -0.729 61.627 62.300 0.094 0.000 0.859 222 V CB 1.866 33.736 31.823 0.077 0.000 0.988 222 V HN 0.994 nan 8.190 nan 0.000 0.431 223 T N 2.787 117.423 114.554 0.136 0.000 2.921 223 T HA 0.401 4.751 4.350 0.001 0.000 0.297 223 T C -1.253 173.557 174.700 0.182 0.000 1.013 223 T CA -0.646 61.532 62.100 0.130 0.000 0.990 223 T CB 1.661 70.594 68.868 0.109 0.000 1.023 223 T HN 0.586 nan 8.240 nan 0.000 0.447 224 D N 2.537 123.015 120.400 0.129 0.000 2.232 224 D HA 0.486 5.127 4.640 0.001 0.000 0.242 224 D C -0.316 176.070 176.300 0.142 0.000 1.093 224 D CA -0.357 53.721 54.000 0.130 0.000 0.845 224 D CB 0.998 41.843 40.800 0.074 0.000 1.124 224 D HN 0.273 nan 8.370 nan 0.000 0.467 225 I N 1.764 122.452 120.570 0.197 0.000 2.533 225 I HA 0.219 4.389 4.170 0.001 0.000 0.290 225 I C 0.020 176.222 176.117 0.141 0.000 1.056 225 I CA -0.446 60.960 61.300 0.176 0.000 1.057 225 I CB 1.958 40.112 38.000 0.256 0.000 1.240 225 I HN 0.094 nan 8.210 nan 0.000 0.423 226 T N 5.150 119.758 114.554 0.089 0.000 2.824 226 T HA 0.818 5.169 4.350 0.001 0.000 0.280 226 T C -0.231 174.504 174.700 0.059 0.000 0.995 226 T CA -0.581 61.558 62.100 0.065 0.000 1.009 226 T CB 1.958 70.852 68.868 0.043 0.000 0.955 226 T HN 0.745 nan 8.240 nan 0.000 0.452 227 A N 2.967 125.819 122.820 0.054 0.000 2.488 227 A HA 0.685 5.005 4.320 0.001 0.000 0.295 227 A C 0.128 177.732 177.584 0.033 0.000 1.045 227 A CA -1.092 50.971 52.037 0.044 0.000 0.703 227 A CB 0.441 19.474 19.000 0.054 0.000 1.271 227 A HN 0.907 nan 8.150 nan 0.000 0.400 228 N N 1.265 119.979 118.700 0.025 0.000 2.725 228 N HA -0.196 4.544 4.740 0.001 0.000 0.249 228 N C 0.334 175.854 175.510 0.016 0.000 1.103 228 N CA 0.796 53.857 53.050 0.018 0.000 0.707 228 N CB -1.255 37.242 38.487 0.018 0.000 1.043 228 N HN 1.211 nan 8.380 nan 0.000 0.553 229 S N -1.693 114.017 115.700 0.017 0.000 3.561 229 S HA -0.210 4.260 4.470 0.001 0.000 0.318 229 S C -0.127 174.481 174.600 0.013 0.000 1.181 229 S CA 1.097 59.306 58.200 0.014 0.000 0.916 229 S CB -1.008 62.198 63.200 0.010 0.000 0.966 229 S HN 0.571 nan 8.310 nan 0.000 0.550 230 I N 1.244 121.824 120.570 0.016 0.000 2.447 230 I HA 0.278 4.448 4.170 0.001 0.000 0.287 230 I C 0.116 176.245 176.117 0.020 0.000 1.023 230 I CA -0.372 60.935 61.300 0.012 0.000 1.083 230 I CB 2.127 40.131 38.000 0.007 0.000 1.245 230 I HN -0.051 nan 8.210 nan 0.000 0.434 231 T N 5.659 120.222 114.554 0.015 0.000 2.767 231 T HA 0.458 4.808 4.350 0.001 0.000 0.288 231 T C -0.122 174.581 174.700 0.004 0.000 0.963 231 T CA -0.362 61.753 62.100 0.025 0.000 1.019 231 T CB 1.506 70.389 68.868 0.025 0.000 0.923 231 T HN 0.162 nan 8.240 nan 0.000 0.468 232 V N 3.646 123.566 119.914 0.011 0.000 2.513 232 V HA 0.423 4.543 4.120 0.001 0.000 0.299 232 V C 0.383 176.421 176.094 -0.092 0.000 1.035 232 V CA -0.801 61.445 62.300 -0.090 0.000 0.889 232 V CB 2.165 33.879 31.823 -0.182 0.000 0.988 232 V HN 0.923 nan 8.190 nan 0.000 0.440 233 T N 5.433 119.894 114.554 -0.155 0.000 2.771 233 T HA 0.574 4.925 4.350 0.001 0.000 0.291 233 T C -0.629 173.957 174.700 -0.191 0.000 0.954 233 T CA 0.133 62.189 62.100 -0.072 0.000 1.045 233 T CB 0.143 68.995 68.868 -0.027 0.000 0.917 233 T HN 0.295 nan 8.240 nan 0.000 0.484 234 F N 2.426 122.407 119.950 0.051 0.000 2.443 234 F HA 0.545 5.072 4.527 0.001 0.000 0.335 234 F C 1.004 176.863 175.800 0.097 0.000 1.104 234 F CA -0.977 57.067 58.000 0.073 0.000 1.013 234 F CB 1.434 40.472 39.000 0.063 0.000 1.136 234 F HN 0.207 nan 8.300 nan 0.000 0.470 235 R N 1.950 122.643 120.500 0.322 0.000 2.562 235 R HA 0.486 4.827 4.340 0.001 0.000 0.298 235 R C -1.130 175.411 176.300 0.401 0.000 0.961 235 R CA -0.936 55.358 56.100 0.323 0.000 0.881 235 R CB 2.509 33.014 30.300 0.342 0.000 1.159 235 R HN 0.676 nan 8.270 nan 0.000 0.450 236 E N 1.681 121.989 120.200 0.181 0.000 2.292 236 E HA 0.641 4.991 4.350 0.001 0.000 0.272 236 E C -1.741 174.624 176.600 -0.391 0.000 0.881 236 E CA -0.645 55.748 56.400 -0.011 0.000 0.754 236 E CB 2.010 31.718 29.700 0.014 0.000 1.201 236 E HN 0.692 nan 8.360 nan 0.000 0.425 237 A N 3.042 125.402 122.820 -0.767 0.000 2.486 237 A HA 0.358 4.679 4.320 0.001 0.000 0.289 237 A C -0.031 177.274 177.584 -0.465 0.000 1.176 237 A CA -0.520 51.033 52.037 -0.805 0.000 0.757 237 A CB 1.779 19.889 19.000 -1.484 0.000 1.337 237 A HN 0.720 nan 8.150 nan 0.000 0.423 238 Q N -0.807 118.791 119.800 -0.337 0.000 2.360 238 Q HA 0.436 4.776 4.340 0.001 0.000 0.202 238 Q C 0.088 175.977 176.000 -0.186 0.000 0.915 238 Q CA 0.651 56.330 55.803 -0.207 0.000 0.943 238 Q CB 0.594 29.245 28.738 -0.145 0.000 1.064 238 Q HN 0.819 nan 8.270 nan 0.000 0.511 239 A N -1.023 121.649 122.820 -0.246 0.000 2.605 239 A HA 0.667 4.988 4.320 0.001 0.000 0.294 239 A C -0.151 177.281 177.584 -0.253 0.000 1.062 239 A CA -0.088 51.836 52.037 -0.190 0.000 0.682 239 A CB 0.475 19.406 19.000 -0.116 0.000 1.278 239 A HN 0.058 nan 8.150 nan 0.000 0.410 240 A N 0.345 123.021 122.820 -0.240 0.000 1.855 240 A HA 0.131 4.451 4.320 0.001 0.000 0.215 240 A C 0.829 178.357 177.584 -0.094 0.000 1.191 240 A CA 1.320 53.139 52.037 -0.362 0.000 0.613 240 A CB -0.677 18.250 19.000 -0.121 0.000 0.829 240 A HN 0.837 nan 8.150 nan 0.000 0.442 241 E N -0.957 119.234 120.200 -0.015 0.000 2.558 241 E HA 0.284 4.635 4.350 0.001 0.000 0.255 241 E C 1.057 177.686 176.600 0.047 0.000 0.968 241 E CA 0.643 57.062 56.400 0.033 0.000 0.939 241 E CB -0.021 29.692 29.700 0.022 0.000 0.921 241 E HN 0.748 nan 8.360 nan 0.000 0.477 242 G N 2.922 111.767 108.800 0.075 0.000 2.179 242 G HA2 -0.325 3.635 3.960 0.001 0.000 0.260 242 G HA3 -0.325 3.635 3.960 0.001 0.000 0.260 242 G C 0.200 175.200 174.900 0.166 0.000 0.977 242 G CA 0.467 45.620 45.100 0.088 0.000 0.641 242 G HN 0.576 nan 8.290 nan 0.000 0.533 243 F N -0.085 119.845 119.950 -0.035 0.000 2.423 243 F HA 0.638 5.165 4.527 0.000 0.000 0.269 243 F C 0.779 176.649 175.800 0.117 0.000 0.880 243 F CA -1.069 56.911 58.000 -0.034 0.000 1.134 243 F CB 0.042 38.926 39.000 -0.194 0.000 1.143 243 F HN -0.052 nan 8.300 nan 0.000 0.802 244 F N 3.393 123.312 119.950 -0.052 0.000 2.490 244 F HA 0.283 4.811 4.527 0.001 0.000 0.336 244 F C 1.009 176.753 175.800 -0.093 0.000 1.178 244 F CA -0.989 56.921 58.000 -0.149 0.000 1.301 244 F CB -0.018 38.970 39.000 -0.020 0.000 1.175 244 F HN 0.073 nan 8.300 nan 0.000 0.593 245 R N 0.624 121.174 120.500 0.083 0.000 2.560 245 R HA 0.341 4.681 4.340 0.001 0.000 0.270 245 R C -1.046 175.277 176.300 0.038 0.000 1.074 245 R CA -0.860 55.255 56.100 0.025 0.000 1.140 245 R CB 0.309 30.592 30.300 -0.029 0.000 1.073 245 R HN 0.338 nan 8.270 nan 0.000 0.527 246 D N 0.861 121.276 120.400 0.025 0.000 2.350 246 D HA 0.189 4.830 4.640 0.001 0.000 0.249 246 D C -0.005 176.298 176.300 0.004 0.000 1.119 246 D CA 0.098 54.112 54.000 0.023 0.000 0.886 246 D CB 0.866 41.677 40.800 0.019 0.000 1.195 246 D HN 0.352 nan 8.370 nan 0.000 0.437 247 R N 0.000 120.502 120.500 0.004 0.000 0.000 247 R HA 0.000 4.340 4.340 0.001 0.000 0.000 247 R CA 0.000 56.095 56.100 -0.008 0.000 0.000 247 R CB 0.000 30.289 30.300 -0.018 0.000 0.000 247 R HN 0.000 nan 8.270 nan 0.000 0.000