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 1sy9_1_B DATA FIRST_RESID 155 DATA SEQUENCE GGFRRIARLV GVLREWAYR 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 155 G HA2 0.000 nan 3.960 nan 0.000 0.244 155 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 155 G C 0.000 174.922 174.900 0.036 0.000 0.946 155 G CA 0.000 45.111 45.100 0.017 0.000 0.502 156 G N 0.679 109.502 108.800 0.038 0.000 2.400 156 G HA2 0.328 4.344 3.960 0.093 0.000 0.301 156 G HA3 0.328 4.330 3.960 0.069 0.000 0.301 156 G C -0.125 174.835 174.900 0.100 0.000 1.154 156 G CA -1.139 44.007 45.100 0.077 0.000 0.852 156 G HN -0.166 8.139 8.290 0.024 0.000 0.511 157 F N 3.760 123.712 119.950 0.003 0.000 2.126 157 F HA -0.362 4.167 4.527 0.003 0.000 0.299 157 F C 0.998 176.800 175.800 0.004 0.000 1.096 157 F CA 2.652 60.654 58.000 0.003 0.000 1.255 157 F CB 0.636 39.638 39.000 0.003 0.000 0.997 157 F HN 0.227 8.700 8.300 0.288 0.000 0.479 158 R N -0.647 119.996 120.500 0.239 0.000 2.081 158 R HA -0.298 4.147 4.340 0.174 0.000 0.235 158 R C 2.089 178.389 176.300 0.000 0.000 1.131 158 R CA 3.348 59.526 56.100 0.129 0.000 0.960 158 R CB -0.699 29.678 30.300 0.128 0.000 0.856 158 R HN 0.179 8.613 8.270 0.286 0.007 0.436 159 R N -1.621 118.876 120.500 -0.004 0.000 2.081 159 R HA -0.251 4.080 4.340 -0.014 0.000 0.235 159 R C 2.355 178.610 176.300 -0.074 0.000 1.131 159 R CA 2.879 58.962 56.100 -0.027 0.000 0.960 159 R CB -0.545 29.748 30.300 -0.012 0.000 0.856 159 R HN -0.042 8.164 8.270 0.028 0.081 0.436 160 I N -1.450 119.037 120.570 -0.139 0.000 2.315 160 I HA -0.438 3.656 4.170 -0.126 0.000 0.248 160 I C 1.423 177.416 176.117 -0.206 0.000 1.117 160 I CA 3.278 64.465 61.300 -0.189 0.000 1.404 160 I CB -0.193 37.633 38.000 -0.289 0.000 1.071 160 I HN -0.642 7.472 8.210 -0.145 0.009 0.419 161 A N -0.653 122.010 122.820 -0.261 0.000 1.940 161 A HA -0.366 3.834 4.320 -0.200 0.000 0.219 161 A C 1.872 179.407 177.584 -0.081 0.000 1.176 161 A CA 3.207 55.137 52.037 -0.179 0.000 0.631 161 A CB -0.983 17.941 19.000 -0.128 0.000 0.814 161 A HN -0.296 7.664 8.150 -0.316 0.000 0.446 162 R N -2.554 117.911 120.500 -0.058 0.000 2.081 162 R HA -0.344 3.987 4.340 -0.016 0.000 0.235 162 R C 2.620 178.908 176.300 -0.021 0.000 1.131 162 R CA 3.216 59.300 56.100 -0.026 0.000 0.960 162 R CB -0.266 30.023 30.300 -0.018 0.000 0.856 162 R HN -0.611 7.606 8.270 -0.067 0.012 0.436 163 L N -1.769 119.434 121.223 -0.033 0.000 2.156 163 L HA -0.263 4.079 4.340 0.003 0.000 0.208 163 L C 1.930 178.791 176.870 -0.014 0.000 1.095 163 L CA 2.372 57.201 54.840 -0.017 0.000 0.770 163 L CB -0.267 41.773 42.059 -0.032 0.000 0.914 163 L HN -0.755 7.436 8.230 -0.052 0.008 0.439 164 V N -0.988 118.904 119.914 -0.037 0.000 2.407 164 V HA -0.524 3.582 4.120 -0.025 0.000 0.248 164 V C 1.919 178.014 176.094 0.001 0.000 1.055 164 V CA 4.299 66.582 62.300 -0.027 0.000 1.049 164 V CB -0.406 31.385 31.823 -0.054 0.000 0.662 164 V HN -0.558 7.509 8.190 -0.061 0.086 0.455 165 G N -2.222 106.578 108.800 0.001 0.000 2.450 165 G HA2 -0.267 3.703 3.960 0.017 0.000 0.220 165 G HA3 -0.267 3.697 3.960 0.007 0.000 0.220 165 G C 0.960 175.882 174.900 0.037 0.000 1.130 165 G CA 2.399 47.508 45.100 0.014 0.000 0.760 165 G HN -0.380 7.902 8.290 -0.013 0.000 0.557 166 V N 2.106 122.049 119.914 0.048 0.000 2.515 166 V HA -0.244 4.095 4.120 0.090 -0.164 0.250 166 V C 1.711 177.898 176.094 0.154 0.000 1.058 166 V CA 1.965 64.325 62.300 0.099 0.000 1.064 166 V CB -0.231 31.654 31.823 0.104 0.000 0.675 166 V HN -0.836 7.240 8.190 0.032 0.133 0.461 167 L N -1.057 120.226 121.223 0.099 0.000 2.017 167 L HA -0.433 3.959 4.340 0.086 0.000 0.208 167 L C 2.299 179.248 176.870 0.131 0.000 1.073 167 L CA 3.086 57.979 54.840 0.089 0.000 0.745 167 L CB -0.878 41.195 42.059 0.023 0.000 0.894 167 L HN -0.742 7.405 8.230 0.060 0.119 0.432 168 R N -2.472 118.093 120.500 0.108 0.000 2.090 168 R HA -0.282 4.132 4.340 0.123 0.000 0.228 168 R C 2.562 178.972 176.300 0.182 0.000 1.110 168 R CA 2.261 58.438 56.100 0.128 0.000 0.973 168 R CB -0.621 29.735 30.300 0.093 0.000 0.869 168 R HN -0.624 7.694 8.270 0.080 0.000 0.440 169 E N -0.221 120.069 120.200 0.150 0.000 2.085 169 E HA -0.328 4.077 4.350 0.090 0.000 0.194 169 E C 2.244 178.972 176.600 0.214 0.000 0.994 169 E CA 2.673 59.147 56.400 0.124 0.000 0.801 169 E CB -0.385 29.337 29.700 0.036 0.000 0.743 169 E HN -0.722 7.709 8.360 0.118 0.000 0.453 170 W N -0.654 120.680 121.300 0.057 0.000 2.338 170 W HA -0.293 4.398 4.660 0.051 0.000 0.304 170 W C 1.587 178.149 176.519 0.071 0.000 1.212 170 W CA 3.782 61.159 57.345 0.054 0.000 1.264 170 W CB -0.187 29.291 29.460 0.029 0.000 1.142 170 W HN -0.371 8.030 8.180 0.380 0.008 0.512 171 A N -3.145 119.905 122.820 0.384 0.000 2.067 171 A HA -0.185 4.288 4.320 0.255 0.000 0.217 171 A C 0.537 178.235 177.584 0.189 0.000 1.156 171 A CA 1.783 53.967 52.037 0.245 0.000 0.683 171 A CB -1.469 17.628 19.000 0.161 0.000 0.808 171 A HN -0.499 7.770 8.150 0.347 0.090 0.455 172 Y N -1.186 119.165 120.300 0.085 0.000 2.224 172 Y HA -0.342 4.231 4.550 0.038 0.000 0.289 172 Y C 0.209 176.124 175.900 0.025 0.000 1.146 172 Y CA 2.189 60.314 58.100 0.042 0.000 1.182 172 Y CB 0.395 38.872 38.460 0.027 0.000 0.983 172 Y HN -0.819 7.505 8.280 0.348 0.164 0.524 173 R N 0.000 120.615 120.500 0.191 0.000 2.786 173 R HA 0.000 4.362 4.340 0.037 0.000 0.208 173 R CA 0.000 56.149 56.100 0.081 0.000 0.921 173 R CB 0.000 30.343 30.300 0.071 0.000 0.687 173 R HN 0.000 8.402 8.270 0.232 0.008 0.535