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 2wax_1_D DATA FIRST_RESID 199 DATA SEQUENCE IPDTDFDFEG NLALFDKAAV FEEIDTYE 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 199 I HA 0.000 nan 4.170 nan 0.000 0.288 199 I C 0.000 176.123 176.117 0.011 0.000 1.063 199 I CA 0.000 61.304 61.300 0.007 0.000 1.566 199 I CB 0.000 38.003 38.000 0.005 0.000 1.214 200 P HA 0.353 nan 4.420 nan 0.000 0.270 200 P C -0.095 177.214 177.300 0.016 0.000 1.223 200 P CA -0.272 62.836 63.100 0.013 0.000 0.785 200 P CB 0.703 32.411 31.700 0.013 0.000 0.923 201 D N -0.977 119.430 120.400 0.012 0.000 2.271 201 D HA -0.042 4.598 4.640 -0.000 0.000 0.206 201 D C 0.375 176.686 176.300 0.018 0.000 0.967 201 D CA 0.653 54.662 54.000 0.015 0.000 0.867 201 D CB -0.089 40.718 40.800 0.011 0.000 0.960 201 D HN 0.599 nan 8.370 nan 0.000 0.509 202 T N -0.032 114.530 114.554 0.013 0.000 2.937 202 T HA 0.008 4.358 4.350 -0.000 0.000 0.316 202 T C 0.243 174.958 174.700 0.025 0.000 1.079 202 T CA -0.682 61.425 62.100 0.012 0.000 1.131 202 T CB 0.789 69.653 68.868 -0.006 0.000 1.000 202 T HN -0.203 nan 8.240 nan 0.000 0.549 203 D N 0.823 121.245 120.400 0.037 0.000 2.419 203 D HA 0.157 4.797 4.640 -0.000 0.000 0.236 203 D C -0.030 176.291 176.300 0.034 0.000 1.165 203 D CA -0.317 53.724 54.000 0.069 0.000 0.882 203 D CB 0.030 40.892 40.800 0.103 0.000 1.201 203 D HN 0.564 nan 8.370 nan 0.000 0.443 204 F N 1.621 121.479 119.950 -0.153 0.000 2.607 204 F HA -0.032 4.494 4.527 -0.001 0.000 0.374 204 F C 0.896 176.476 175.800 -0.367 0.000 1.104 204 F CA -0.118 57.683 58.000 -0.331 0.000 1.296 204 F CB 0.469 39.121 39.000 -0.580 0.000 1.085 204 F HN 0.110 nan 8.300 nan 0.000 0.584 205 D N 6.368 126.127 120.400 -1.067 0.000 2.517 205 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 205 D C 0.969 176.774 176.300 -0.826 0.000 1.158 205 D CA 0.074 53.640 54.000 -0.723 0.000 0.992 205 D CB -0.451 40.054 40.800 -0.490 0.000 1.058 205 D HN 0.433 nan 8.370 nan 0.000 0.516 206 F N 1.205 120.992 119.950 -0.272 0.000 2.065 206 F HA -0.166 4.362 4.527 0.001 0.000 0.298 206 F C 2.386 178.170 175.800 -0.027 0.000 1.112 206 F CA 1.331 59.342 58.000 0.020 0.000 1.212 206 F CB -0.254 38.821 39.000 0.125 0.000 0.975 206 F HN 0.368 nan 8.300 nan 0.000 0.476 207 E N -0.234 120.058 120.200 0.155 0.000 2.072 207 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 207 E C 2.586 179.195 176.600 0.015 0.000 0.985 207 E CA 0.966 57.415 56.400 0.083 0.000 0.801 207 E CB -0.537 29.199 29.700 0.060 0.000 0.750 207 E HN 0.377 nan 8.360 nan 0.000 0.452 208 G N 0.871 109.637 108.800 -0.056 0.000 2.418 208 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 208 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 208 G C 1.484 176.349 174.900 -0.058 0.000 1.158 208 G CA 0.655 45.712 45.100 -0.072 0.000 0.771 208 G HN 0.192 nan 8.290 nan 0.000 0.545 209 N N 0.344 118.987 118.700 -0.096 0.000 2.270 209 N HA 0.018 4.758 4.740 -0.000 0.000 0.181 209 N C 2.269 177.827 175.510 0.081 0.000 1.016 209 N CA 0.431 53.471 53.050 -0.017 0.000 0.870 209 N CB -0.082 38.386 38.487 -0.032 0.000 0.979 209 N HN 0.266 nan 8.380 nan 0.000 0.431 210 L N 0.991 122.276 121.223 0.104 0.000 2.131 210 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 210 L C 2.226 179.166 176.870 0.116 0.000 1.092 210 L CA 0.734 55.657 54.840 0.139 0.000 0.759 210 L CB -0.356 41.783 42.059 0.133 0.000 0.903 210 L HN 0.097 nan 8.230 nan 0.000 0.435 211 A N -0.602 122.259 122.820 0.068 0.000 2.216 211 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 211 A C 2.041 179.660 177.584 0.058 0.000 1.160 211 A CA 0.808 52.873 52.037 0.046 0.000 0.725 211 A CB -0.452 18.559 19.000 0.019 0.000 0.784 211 A HN 0.420 nan 8.150 nan 0.000 0.472 212 L N -2.020 119.260 121.223 0.094 0.000 2.591 212 L HA 0.242 4.582 4.340 -0.000 0.000 0.228 212 L C 0.114 177.097 176.870 0.189 0.000 1.133 212 L CA 0.085 54.989 54.840 0.106 0.000 0.880 212 L CB 0.141 42.254 42.059 0.089 0.000 1.033 212 L HN 0.464 nan 8.230 nan 0.000 0.450 213 F N 0.553 120.506 119.950 0.006 0.000 2.659 213 F HA 0.302 4.829 4.527 -0.000 0.000 0.342 213 F C -0.593 175.189 175.800 -0.030 0.000 1.168 213 F CA -1.279 56.719 58.000 -0.002 0.000 1.003 213 F CB 0.908 39.914 39.000 0.011 0.000 1.267 213 F HN -0.225 nan 8.300 nan 0.000 0.463 214 D N 6.050 126.203 120.400 -0.412 0.000 2.441 214 D HA 0.106 4.746 4.640 -0.000 0.000 0.221 214 D C 1.015 176.896 176.300 -0.698 0.000 1.156 214 D CA 0.096 53.860 54.000 -0.393 0.000 0.896 214 D CB 1.164 41.834 40.800 -0.217 0.000 1.028 214 D HN 0.771 nan 8.370 nan 0.000 0.509 215 K N 2.833 122.781 120.400 -0.753 0.000 2.032 215 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 215 K C 1.679 177.794 176.600 -0.808 0.000 1.048 215 K CA 1.371 57.072 56.287 -0.977 0.000 0.927 215 K CB 0.094 32.232 32.500 -0.602 0.000 0.712 215 K HN 0.403 nan 8.250 nan 0.000 0.441 216 A N 0.883 123.430 122.820 -0.455 0.000 1.902 216 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 216 A C 2.303 179.796 177.584 -0.151 0.000 1.181 216 A CA 1.890 53.775 52.037 -0.252 0.000 0.623 216 A CB -0.776 18.140 19.000 -0.140 0.000 0.818 216 A HN 0.484 nan 8.150 nan 0.000 0.443 217 A N -0.791 121.926 122.820 -0.173 0.000 1.930 217 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 217 A C 2.217 179.768 177.584 -0.056 0.000 1.175 217 A CA 1.589 53.571 52.037 -0.092 0.000 0.627 217 A CB -0.814 18.131 19.000 -0.092 0.000 0.815 217 A HN 0.347 nan 8.150 nan 0.000 0.443 218 V N -0.940 118.884 119.914 -0.150 0.000 2.343 218 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 218 V C 2.307 178.525 176.094 0.206 0.000 1.051 218 V CA 1.770 64.049 62.300 -0.036 0.000 1.036 218 V CB -0.853 30.823 31.823 -0.244 0.000 0.654 218 V HN 0.546 nan 8.190 nan 0.000 0.451 219 F N 0.295 120.209 119.950 -0.059 0.000 2.234 219 F HA -0.060 4.466 4.527 -0.001 0.000 0.299 219 F C 2.479 178.285 175.800 0.009 0.000 1.087 219 F CA 1.119 59.119 58.000 -0.000 0.000 1.340 219 F CB -0.737 38.263 39.000 -0.001 0.000 1.031 219 F HN 0.269 nan 8.300 nan 0.000 0.500 220 E N 0.316 120.634 120.200 0.197 0.000 2.077 220 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 220 E C 2.135 178.798 176.600 0.105 0.000 0.989 220 E CA 1.213 57.678 56.400 0.107 0.000 0.800 220 E CB -0.079 29.655 29.700 0.057 0.000 0.746 220 E HN 0.476 nan 8.360 nan 0.000 0.452 221 E N 0.369 120.649 120.200 0.134 0.000 2.058 221 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 221 E C 2.223 178.977 176.600 0.256 0.000 0.997 221 E CA 1.316 57.839 56.400 0.205 0.000 0.801 221 E CB -0.107 29.711 29.700 0.198 0.000 0.746 221 E HN 0.270 nan 8.360 nan 0.000 0.450 222 I N 1.415 122.102 120.570 0.194 0.000 2.151 222 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 222 I C 2.043 178.227 176.117 0.113 0.000 1.080 222 I CA 1.432 62.823 61.300 0.152 0.000 1.339 222 I CB -0.350 37.699 38.000 0.083 0.000 1.039 222 I HN 0.157 nan 8.210 nan 0.000 0.409 223 D N 0.406 120.849 120.400 0.072 0.000 2.104 223 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 223 D C 2.231 178.532 176.300 0.002 0.000 0.994 223 D CA 1.774 55.791 54.000 0.029 0.000 0.830 223 D CB -0.556 40.256 40.800 0.020 0.000 0.959 223 D HN 0.274 nan 8.370 nan 0.000 0.452 224 T N 0.025 114.563 114.554 -0.026 0.000 2.685 224 T HA -0.216 4.133 4.350 -0.000 0.000 0.268 224 T C 1.513 176.015 174.700 -0.331 0.000 1.034 224 T CA 1.162 63.144 62.100 -0.196 0.000 1.149 224 T CB -0.450 68.247 68.868 -0.284 0.000 0.860 224 T HN 0.278 nan 8.240 nan 0.000 0.449 225 Y N 1.159 121.467 120.300 0.012 0.000 2.490 225 Y HA 0.196 4.746 4.550 -0.000 0.000 0.281 225 Y C 0.727 176.630 175.900 0.006 0.000 1.174 225 Y CA -0.353 57.754 58.100 0.010 0.000 1.295 225 Y CB -0.071 38.398 38.460 0.014 0.000 1.062 225 Y HN 0.066 nan 8.280 nan 0.000 0.522 226 E N 0.000 120.246 120.200 0.077 0.000 2.725 226 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 226 E CA 0.000 56.428 56.400 0.047 0.000 0.976 226 E CB 0.000 29.723 29.700 0.039 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440