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 2way_1_D DATA FIRST_RESID 196 DATA SEQUENCE IEEIPDTDFD FEGNLALFDK AAVFEEIDTY 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 196 I HA 0.000 nan 4.170 nan 0.000 0.288 196 I C 0.000 176.116 176.117 -0.002 0.000 1.063 196 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 196 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 197 E N 2.923 123.122 120.200 -0.002 0.000 2.175 197 E HA 0.363 4.712 4.350 -0.002 0.000 0.278 197 E C -0.961 175.638 176.600 -0.002 0.000 0.969 197 E CA -0.579 55.821 56.400 -0.001 0.000 0.796 197 E CB 1.125 30.825 29.700 0.001 0.000 1.104 197 E HN 0.321 nan 8.360 nan 0.000 0.395 198 E N 3.433 123.632 120.200 -0.001 0.000 2.418 198 E HA 0.051 4.400 4.350 -0.002 0.000 0.261 198 E C -0.071 176.530 176.600 0.001 0.000 1.070 198 E CA -0.350 56.050 56.400 -0.000 0.000 0.931 198 E CB 0.933 30.633 29.700 0.001 0.000 0.954 198 E HN 0.488 nan 8.360 nan 0.000 0.439 199 I N 1.805 122.375 120.570 0.001 0.000 2.441 199 I HA 0.247 4.416 4.170 -0.002 0.000 0.287 199 I C -2.103 174.019 176.117 0.008 0.000 1.049 199 I CA -2.342 58.960 61.300 0.003 0.000 1.381 199 I CB 0.651 38.650 38.000 -0.003 0.000 1.409 199 I HN 0.474 nan 8.210 nan 0.000 0.523 200 P HA 0.005 nan 4.420 nan 0.000 0.266 200 P C 0.181 177.490 177.300 0.015 0.000 1.193 200 P CA -0.079 63.030 63.100 0.014 0.000 0.770 200 P CB 0.425 32.135 31.700 0.018 0.000 0.836 201 D N 0.015 120.423 120.400 0.013 0.000 2.264 201 D HA -0.081 4.558 4.640 -0.002 0.000 0.208 201 D C 0.241 176.553 176.300 0.021 0.000 0.966 201 D CA 0.817 54.826 54.000 0.015 0.000 0.864 201 D CB -0.330 40.477 40.800 0.012 0.000 0.933 201 D HN 0.472 nan 8.370 nan 0.000 0.499 202 T N -1.275 113.291 114.554 0.020 0.000 2.881 202 T HA 0.242 4.591 4.350 -0.002 0.000 0.278 202 T C -0.071 174.649 174.700 0.033 0.000 0.982 202 T CA -0.943 61.170 62.100 0.023 0.000 0.989 202 T CB 1.423 70.298 68.868 0.011 0.000 1.058 202 T HN -0.219 nan 8.240 nan 0.000 0.529 203 D N 0.989 121.413 120.400 0.040 0.000 2.425 203 D HA 0.165 4.803 4.640 -0.002 0.000 0.247 203 D C -0.015 176.295 176.300 0.016 0.000 1.147 203 D CA -0.200 53.837 54.000 0.062 0.000 0.879 203 D CB -0.007 40.850 40.800 0.095 0.000 1.179 203 D HN 0.502 nan 8.370 nan 0.000 0.456 204 F N 2.105 121.945 119.950 -0.184 0.000 2.637 204 F HA -0.120 4.406 4.527 -0.002 0.000 0.372 204 F C 0.889 176.463 175.800 -0.377 0.000 1.107 204 F CA 0.035 57.837 58.000 -0.331 0.000 1.325 204 F CB 0.425 39.091 39.000 -0.556 0.000 1.016 204 F HN 0.157 nan 8.300 nan 0.000 0.593 205 D N 6.068 125.805 120.400 -1.104 0.000 2.494 205 D HA 0.086 4.725 4.640 -0.002 0.000 0.217 205 D C 0.793 176.555 176.300 -0.896 0.000 1.153 205 D CA -0.014 53.541 54.000 -0.742 0.000 0.954 205 D CB -0.330 40.198 40.800 -0.453 0.000 1.034 205 D HN 0.377 nan 8.370 nan 0.000 0.518 206 F N 1.429 121.186 119.950 -0.322 0.000 2.025 206 F HA -0.146 4.381 4.527 -0.001 0.000 0.297 206 F C 2.406 178.161 175.800 -0.076 0.000 1.132 206 F CA 1.242 59.209 58.000 -0.054 0.000 1.191 206 F CB -0.441 38.611 39.000 0.087 0.000 0.963 206 F HN 0.382 nan 8.300 nan 0.000 0.481 207 E N 0.097 120.382 120.200 0.141 0.000 2.049 207 E HA -0.224 4.125 4.350 -0.002 0.000 0.198 207 E C 2.574 179.173 176.600 -0.002 0.000 1.007 207 E CA 1.239 57.675 56.400 0.061 0.000 0.809 207 E CB -0.747 28.977 29.700 0.040 0.000 0.749 207 E HN 0.433 nan 8.360 nan 0.000 0.450 208 G N 1.083 109.841 108.800 -0.070 0.000 2.513 208 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.219 208 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.219 208 G C 1.386 176.242 174.900 -0.074 0.000 1.160 208 G CA 1.130 46.175 45.100 -0.092 0.000 0.767 208 G HN 0.254 nan 8.290 nan 0.000 0.571 209 N N 0.028 118.663 118.700 -0.109 0.000 2.395 209 N HA 0.094 4.833 4.740 -0.002 0.000 0.175 209 N C 2.265 177.825 175.510 0.083 0.000 1.029 209 N CA 0.154 53.192 53.050 -0.020 0.000 0.897 209 N CB 0.084 38.553 38.487 -0.029 0.000 0.991 209 N HN 0.265 nan 8.380 nan 0.000 0.441 210 L N 1.263 122.546 121.223 0.100 0.000 2.046 210 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 210 L C 2.440 179.367 176.870 0.094 0.000 1.077 210 L CA 0.899 55.819 54.840 0.134 0.000 0.747 210 L CB -0.434 41.699 42.059 0.123 0.000 0.896 210 L HN 0.117 nan 8.230 nan 0.000 0.432 211 A N -0.426 122.423 122.820 0.048 0.000 2.125 211 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 211 A C 2.124 179.730 177.584 0.037 0.000 1.156 211 A CA 1.091 53.142 52.037 0.022 0.000 0.671 211 A CB -0.542 18.459 19.000 0.002 0.000 0.794 211 A HN 0.412 nan 8.150 nan 0.000 0.459 212 L N -1.943 119.323 121.223 0.071 0.000 2.552 212 L HA 0.115 4.454 4.340 -0.002 0.000 0.227 212 L C 0.350 177.323 176.870 0.172 0.000 1.146 212 L CA 0.146 55.041 54.840 0.093 0.000 0.858 212 L CB 0.030 42.139 42.059 0.082 0.000 0.969 212 L HN 0.495 nan 8.230 nan 0.000 0.451 213 F N 0.189 120.135 119.950 -0.007 0.000 2.500 213 F HA 0.317 4.844 4.527 -0.000 0.000 0.349 213 F C -0.428 175.343 175.800 -0.048 0.000 1.127 213 F CA -1.491 56.498 58.000 -0.019 0.000 0.998 213 F CB 0.713 39.708 39.000 -0.009 0.000 1.237 213 F HN -0.242 nan 8.300 nan 0.000 0.439 214 D N 6.047 126.224 120.400 -0.370 0.000 2.374 214 D HA 0.063 4.702 4.640 -0.002 0.000 0.240 214 D C 1.052 176.861 176.300 -0.818 0.000 1.229 214 D CA 0.216 53.949 54.000 -0.446 0.000 0.895 214 D CB 1.048 41.713 40.800 -0.225 0.000 1.046 214 D HN 0.799 nan 8.370 nan 0.000 0.498 215 K N 2.982 122.738 120.400 -1.073 0.000 2.057 215 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 215 K C 1.585 177.639 176.600 -0.911 0.000 1.049 215 K CA 1.135 56.581 56.287 -1.402 0.000 0.931 215 K CB 0.110 31.987 32.500 -1.038 0.000 0.714 215 K HN 0.378 nan 8.250 nan 0.000 0.440 216 A N 1.015 123.518 122.820 -0.529 0.000 1.898 216 A HA -0.048 4.271 4.320 -0.002 0.000 0.216 216 A C 2.299 179.804 177.584 -0.132 0.000 1.181 216 A CA 1.725 53.607 52.037 -0.258 0.000 0.620 216 A CB -0.651 18.247 19.000 -0.172 0.000 0.819 216 A HN 0.481 nan 8.150 nan 0.000 0.442 217 A N -0.557 122.162 122.820 -0.169 0.000 1.873 217 A HA 0.016 4.334 4.320 -0.002 0.000 0.215 217 A C 2.209 179.774 177.584 -0.031 0.000 1.186 217 A CA 1.701 53.686 52.037 -0.087 0.000 0.616 217 A CB -0.957 17.986 19.000 -0.095 0.000 0.823 217 A HN 0.372 nan 8.150 nan 0.000 0.442 218 V N -1.021 118.855 119.914 -0.063 0.000 2.407 218 V HA -0.223 3.896 4.120 -0.002 0.000 0.248 218 V C 2.337 178.583 176.094 0.253 0.000 1.055 218 V CA 1.921 64.280 62.300 0.098 0.000 1.049 218 V CB -0.876 31.048 31.823 0.168 0.000 0.662 218 V HN 0.527 nan 8.190 nan 0.000 0.455 219 F N 1.143 121.064 119.950 -0.049 0.000 2.128 219 F HA -0.067 4.459 4.527 -0.003 0.000 0.295 219 F C 2.590 178.351 175.800 -0.065 0.000 1.100 219 F CA 1.449 59.428 58.000 -0.036 0.000 1.260 219 F CB -0.920 38.057 39.000 -0.038 0.000 1.009 219 F HN 0.416 nan 8.300 nan 0.000 0.476 220 E N -0.352 119.930 120.200 0.137 0.000 2.150 220 E HA -0.185 4.163 4.350 -0.002 0.000 0.193 220 E C 2.013 178.600 176.600 -0.022 0.000 0.985 220 E CA 1.274 57.689 56.400 0.025 0.000 0.814 220 E CB -0.550 29.160 29.700 0.018 0.000 0.752 220 E HN 0.288 nan 8.360 nan 0.000 0.466 221 E N 1.547 121.751 120.200 0.007 0.000 2.031 221 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 221 E C 2.311 178.873 176.600 -0.063 0.000 0.994 221 E CA 1.689 58.085 56.400 -0.007 0.000 0.800 221 E CB -0.175 29.544 29.700 0.031 0.000 0.752 221 E HN 0.661 nan 8.360 nan 0.000 0.447 222 I N -1.551 118.985 120.570 -0.056 0.000 2.830 222 I HA -0.130 4.039 4.170 -0.002 0.000 0.263 222 I C 1.455 177.297 176.117 -0.459 0.000 1.230 222 I CA 1.192 62.402 61.300 -0.150 0.000 1.480 222 I CB -0.181 37.794 38.000 -0.042 0.000 1.095 222 I HN -0.167 nan 8.210 nan 0.000 0.455 223 D N 1.683 121.851 120.400 -0.386 0.000 2.103 223 D HA -0.089 4.550 4.640 -0.002 0.000 0.199 223 D C 2.079 178.003 176.300 -0.627 0.000 0.978 223 D CA 1.601 55.313 54.000 -0.479 0.000 0.829 223 D CB -0.015 40.651 40.800 -0.223 0.000 0.981 223 D HN 0.259 nan 8.370 nan 0.000 0.464 224 T N 0.616 114.969 114.554 -0.335 0.000 3.113 224 T HA 0.009 4.358 4.350 -0.002 0.000 0.256 224 T C -0.242 174.469 174.700 0.019 0.000 1.131 224 T CA -0.116 61.910 62.100 -0.123 0.000 1.074 224 T CB -0.186 68.663 68.868 -0.033 0.000 0.944 224 T HN 0.108 nan 8.240 nan 0.000 0.516 225 Y N 0.000 120.312 120.300 0.020 0.000 2.660 225 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 225 Y CA 0.000 58.112 58.100 0.021 0.000 1.940 225 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 225 Y HN 0.000 nan 8.280 nan 0.000 0.758