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 1j2j_1_B DATA FIRST_RESID 168 DATA SEQUENCE IFEDEEKSKM LARLLKSSHP EDLRAANKLI KEMVQEDQKR M 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 168 I HA 0.000 nan 4.170 nan 0.000 0.288 168 I C 0.000 175.757 176.117 -0.600 0.000 1.063 168 I CA 0.000 60.996 61.300 -0.506 0.000 1.566 168 I CB 0.000 37.459 38.000 -0.902 0.000 1.214 169 F N 3.247 123.198 119.950 0.001 0.000 2.923 169 F HA 0.248 4.775 4.527 -0.001 0.000 0.314 169 F C 1.749 177.550 175.800 0.001 0.000 1.196 169 F CA -0.261 57.740 58.000 0.001 0.000 1.320 169 F CB 0.038 39.039 39.000 0.002 0.000 0.953 169 F HN 0.080 nan 8.300 nan 0.000 0.505 170 E N -0.761 119.488 120.200 0.082 0.000 2.285 170 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 170 E C 0.279 176.910 176.600 0.052 0.000 0.997 170 E CA 0.297 56.734 56.400 0.061 0.000 0.845 170 E CB 0.003 29.718 29.700 0.024 0.000 0.782 170 E HN 0.180 nan 8.360 nan 0.000 0.491 171 D N 1.947 122.376 120.400 0.050 0.000 2.342 171 D HA -0.019 4.621 4.640 -0.001 0.000 0.260 171 D C 0.361 176.692 176.300 0.053 0.000 1.278 171 D CA 0.126 54.150 54.000 0.039 0.000 0.910 171 D CB 1.006 41.823 40.800 0.029 0.000 1.079 171 D HN 0.161 nan 8.370 nan 0.000 0.496 172 E N 2.486 122.710 120.200 0.040 0.000 2.118 172 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 172 E C 1.297 177.917 176.600 0.033 0.000 0.992 172 E CA 0.858 57.279 56.400 0.036 0.000 0.804 172 E CB 0.350 30.065 29.700 0.025 0.000 0.741 172 E HN 0.529 nan 8.360 nan 0.000 0.458 173 E N 0.917 121.134 120.200 0.028 0.000 2.072 173 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 173 E C 1.882 178.501 176.600 0.032 0.000 0.985 173 E CA 0.943 57.357 56.400 0.025 0.000 0.801 173 E CB -0.088 29.623 29.700 0.019 0.000 0.750 173 E HN 0.235 nan 8.360 nan 0.000 0.452 174 K N 0.537 120.963 120.400 0.042 0.000 2.148 174 K HA -0.011 4.309 4.320 -0.001 0.000 0.204 174 K C 2.351 178.991 176.600 0.067 0.000 1.050 174 K CA 0.966 57.286 56.287 0.055 0.000 0.942 174 K CB -0.043 32.497 32.500 0.066 0.000 0.724 174 K HN -0.082 nan 8.250 nan 0.000 0.446 175 S N 1.220 116.962 115.700 0.070 0.000 2.382 175 S HA -0.106 4.364 4.470 -0.001 0.000 0.228 175 S C 1.680 176.296 174.600 0.026 0.000 1.027 175 S CA 1.218 59.451 58.200 0.055 0.000 0.991 175 S CB -0.029 63.203 63.200 0.053 0.000 0.823 175 S HN 0.271 nan 8.310 nan 0.000 0.469 176 K N 0.773 121.187 120.400 0.024 0.000 2.097 176 K HA -0.037 4.282 4.320 -0.001 0.000 0.206 176 K C 2.241 178.850 176.600 0.015 0.000 1.049 176 K CA 1.202 57.498 56.287 0.015 0.000 0.933 176 K CB -0.220 32.289 32.500 0.015 0.000 0.717 176 K HN 0.362 nan 8.250 nan 0.000 0.442 177 M N 0.788 120.401 119.600 0.021 0.000 2.099 177 M HA -0.164 4.315 4.480 -0.001 0.000 0.262 177 M C 2.095 178.406 176.300 0.019 0.000 1.067 177 M CA 1.318 56.630 55.300 0.020 0.000 1.124 177 M CB -0.055 32.559 32.600 0.024 0.000 1.353 177 M HN 0.116 nan 8.290 nan 0.000 0.410 178 L N 0.992 122.229 121.223 0.022 0.000 2.012 178 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 178 L C 2.497 179.364 176.870 -0.005 0.000 1.073 178 L CA 2.336 57.183 54.840 0.012 0.000 0.748 178 L CB -1.145 40.920 42.059 0.010 0.000 0.891 178 L HN 0.367 nan 8.230 nan 0.000 0.431 179 A N 0.396 123.211 122.820 -0.008 0.000 1.908 179 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 179 A C 2.387 179.970 177.584 -0.002 0.000 1.181 179 A CA 1.975 54.004 52.037 -0.013 0.000 0.627 179 A CB -0.693 18.299 19.000 -0.013 0.000 0.818 179 A HN 0.666 nan 8.150 nan 0.000 0.445 180 R N -0.243 120.261 120.500 0.006 0.000 2.115 180 R HA 0.063 4.403 4.340 -0.001 0.000 0.230 180 R C 1.736 178.048 176.300 0.021 0.000 1.111 180 R CA 1.516 57.624 56.100 0.014 0.000 0.976 180 R CB -0.643 29.668 30.300 0.017 0.000 0.870 180 R HN 0.442 nan 8.270 nan 0.000 0.445 181 L N 0.833 122.067 121.223 0.018 0.000 2.109 181 L HA -0.046 4.294 4.340 -0.001 0.000 0.207 181 L C 2.421 179.302 176.870 0.019 0.000 1.086 181 L CA 0.927 55.782 54.840 0.024 0.000 0.760 181 L CB -0.336 41.735 42.059 0.020 0.000 0.910 181 L HN 0.175 nan 8.230 nan 0.000 0.437 182 L N -0.339 120.887 121.223 0.005 0.000 2.275 182 L HA -0.150 4.190 4.340 -0.001 0.000 0.215 182 L C 1.906 178.774 176.870 -0.002 0.000 1.119 182 L CA 1.133 55.971 54.840 -0.003 0.000 0.790 182 L CB -0.196 41.852 42.059 -0.019 0.000 0.919 182 L HN 0.215 nan 8.230 nan 0.000 0.443 183 K N -1.141 119.261 120.400 0.002 0.000 2.358 183 K HA 0.100 4.420 4.320 -0.001 0.000 0.197 183 K C 0.719 177.323 176.600 0.006 0.000 1.025 183 K CA -0.182 56.105 56.287 -0.000 0.000 1.104 183 K CB 0.678 33.177 32.500 -0.001 0.000 0.855 183 K HN 0.005 nan 8.250 nan 0.000 0.531 184 S N 0.573 116.286 115.700 0.021 0.000 2.601 184 S HA 0.055 4.524 4.470 -0.001 0.000 0.271 184 S C 1.182 175.778 174.600 -0.007 0.000 1.305 184 S CA -0.557 57.666 58.200 0.039 0.000 1.022 184 S CB 1.038 64.300 63.200 0.103 0.000 0.940 184 S HN 0.316 nan 8.310 nan 0.000 0.525 185 S N 2.403 118.053 115.700 -0.084 0.000 2.558 185 S HA 0.122 4.591 4.470 -0.001 0.000 0.217 185 S C 0.382 174.867 174.600 -0.192 0.000 0.975 185 S CA -0.117 57.989 58.200 -0.156 0.000 0.912 185 S CB -0.361 62.706 63.200 -0.223 0.000 0.776 185 S HN 0.799 nan 8.310 nan 0.000 0.526 186 H N 3.120 122.189 119.070 -0.002 0.000 2.742 186 H HA 0.222 4.778 4.556 -0.001 0.000 0.302 186 H C -1.592 173.736 175.328 -0.001 0.000 1.069 186 H CA -1.622 54.426 56.048 -0.001 0.000 1.446 186 H CB 1.104 30.866 29.762 -0.000 0.000 1.462 186 H HN 0.226 nan 8.280 nan 0.000 0.499 187 P HA -0.161 nan 4.420 nan 0.000 0.218 187 P C 0.718 178.053 177.300 0.059 0.000 1.148 187 P CA 1.158 64.291 63.100 0.056 0.000 0.822 187 P CB 0.503 32.227 31.700 0.039 0.000 0.784 188 E N -0.034 120.209 120.200 0.072 0.000 2.150 188 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 188 E C 1.779 178.403 176.600 0.039 0.000 0.985 188 E CA 1.037 57.462 56.400 0.042 0.000 0.814 188 E CB -0.739 28.975 29.700 0.023 0.000 0.752 188 E HN 0.262 nan 8.360 nan 0.000 0.466 189 D N 0.350 120.788 120.400 0.063 0.000 2.144 189 D HA -0.091 4.549 4.640 -0.001 0.000 0.200 189 D C 1.920 178.243 176.300 0.039 0.000 0.978 189 D CA 0.766 54.797 54.000 0.051 0.000 0.833 189 D CB -0.095 40.754 40.800 0.082 0.000 0.961 189 D HN 0.184 nan 8.370 nan 0.000 0.470 190 L N 0.371 121.618 121.223 0.041 0.000 2.056 190 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 190 L C 2.574 179.456 176.870 0.020 0.000 1.078 190 L CA 0.966 55.821 54.840 0.025 0.000 0.749 190 L CB -0.261 41.810 42.059 0.020 0.000 0.901 190 L HN -0.067 nan 8.230 nan 0.000 0.433 191 R N 0.123 120.636 120.500 0.022 0.000 2.081 191 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 191 R C 2.463 178.774 176.300 0.018 0.000 1.131 191 R CA 1.282 57.393 56.100 0.018 0.000 0.960 191 R CB -0.499 29.812 30.300 0.017 0.000 0.856 191 R HN 0.347 nan 8.270 nan 0.000 0.436 192 A N 1.394 124.226 122.820 0.019 0.000 1.933 192 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 192 A C 2.383 179.979 177.584 0.021 0.000 1.175 192 A CA 1.710 53.758 52.037 0.018 0.000 0.628 192 A CB -0.568 18.442 19.000 0.015 0.000 0.814 192 A HN 0.397 nan 8.150 nan 0.000 0.444 193 A N 0.018 122.850 122.820 0.021 0.000 1.902 193 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 193 A C 2.043 179.640 177.584 0.023 0.000 1.181 193 A CA 1.939 53.988 52.037 0.020 0.000 0.623 193 A CB -0.651 18.356 19.000 0.012 0.000 0.818 193 A HN 0.522 nan 8.150 nan 0.000 0.443 194 N N -0.119 118.593 118.700 0.019 0.000 2.120 194 N HA -0.160 4.579 4.740 -0.001 0.000 0.188 194 N C 1.691 177.219 175.510 0.028 0.000 1.024 194 N CA 1.776 54.839 53.050 0.020 0.000 0.852 194 N CB -0.297 38.200 38.487 0.015 0.000 1.003 194 N HN 0.618 nan 8.380 nan 0.000 0.424 195 K N -0.123 120.293 120.400 0.026 0.000 2.097 195 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 195 K C 1.931 178.554 176.600 0.037 0.000 1.050 195 K CA 0.606 56.910 56.287 0.028 0.000 0.938 195 K CB -0.212 32.301 32.500 0.021 0.000 0.718 195 K HN 0.069 nan 8.250 nan 0.000 0.442 196 L N 1.653 122.901 121.223 0.042 0.000 2.042 196 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 196 L C 1.837 178.761 176.870 0.091 0.000 1.076 196 L CA 1.646 56.520 54.840 0.057 0.000 0.749 196 L CB -0.338 41.754 42.059 0.055 0.000 0.893 196 L HN 0.242 nan 8.230 nan 0.000 0.432 197 I N -0.750 119.879 120.570 0.098 0.000 2.226 197 I HA -0.317 3.852 4.170 -0.001 0.000 0.245 197 I C 2.412 178.611 176.117 0.136 0.000 1.100 197 I CA 1.361 62.756 61.300 0.158 0.000 1.374 197 I CB -0.355 37.706 38.000 0.101 0.000 1.057 197 I HN 0.248 nan 8.210 nan 0.000 0.413 198 K N 0.404 120.852 120.400 0.080 0.000 2.057 198 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 198 K C 2.071 178.696 176.600 0.042 0.000 1.049 198 K CA 1.120 57.441 56.287 0.057 0.000 0.931 198 K CB -0.098 32.424 32.500 0.038 0.000 0.714 198 K HN 0.246 nan 8.250 nan 0.000 0.440 199 E N 0.716 120.940 120.200 0.040 0.000 2.077 199 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 199 E C 2.030 178.634 176.600 0.007 0.000 0.989 199 E CA 1.297 57.709 56.400 0.021 0.000 0.800 199 E CB -0.120 29.592 29.700 0.021 0.000 0.746 199 E HN 0.380 nan 8.360 nan 0.000 0.452 200 M N 0.215 119.827 119.600 0.020 0.000 2.132 200 M HA -0.136 4.344 4.480 -0.001 0.000 0.263 200 M C 2.446 178.682 176.300 -0.107 0.000 1.065 200 M CA 1.032 56.305 55.300 -0.044 0.000 1.122 200 M CB -0.218 32.376 32.600 -0.010 0.000 1.365 200 M HN -0.060 nan 8.290 nan 0.000 0.411 201 V N 0.226 120.118 119.914 -0.037 0.000 2.358 201 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 201 V C 2.319 178.390 176.094 -0.037 0.000 1.047 201 V CA 2.018 64.293 62.300 -0.041 0.000 1.035 201 V CB -0.851 30.998 31.823 0.042 0.000 0.658 201 V HN 0.555 nan 8.190 nan 0.000 0.452 202 Q N -0.086 119.705 119.800 -0.016 0.000 2.084 202 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 202 Q C 2.228 178.211 176.000 -0.027 0.000 0.978 202 Q CA 1.899 57.693 55.803 -0.015 0.000 0.844 202 Q CB -0.074 28.662 28.738 -0.003 0.000 0.898 202 Q HN 0.712 nan 8.270 nan 0.000 0.426 203 E N 0.264 120.442 120.200 -0.037 0.000 2.106 203 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 203 E C 1.486 178.053 176.600 -0.055 0.000 0.984 203 E CA 1.280 57.655 56.400 -0.042 0.000 0.806 203 E CB -0.023 29.651 29.700 -0.044 0.000 0.750 203 E HN 0.451 nan 8.360 nan 0.000 0.458 204 D N 0.358 120.710 120.400 -0.080 0.000 2.224 204 D HA -0.179 4.460 4.640 -0.001 0.000 0.205 204 D C 2.042 178.306 176.300 -0.059 0.000 0.965 204 D CA 0.787 54.734 54.000 -0.089 0.000 0.852 204 D CB 0.163 40.878 40.800 -0.143 0.000 0.947 204 D HN -0.055 nan 8.370 nan 0.000 0.494 205 Q N 0.323 120.097 119.800 -0.045 0.000 2.079 205 Q HA -0.051 4.289 4.340 -0.001 0.000 0.200 205 Q C 0.252 176.237 176.000 -0.024 0.000 0.974 205 Q CA 0.981 56.767 55.803 -0.028 0.000 0.840 205 Q CB 0.084 28.811 28.738 -0.018 0.000 0.898 205 Q HN 0.024 nan 8.270 nan 0.000 0.430 206 K N 0.839 121.224 120.400 -0.025 0.000 2.187 206 K HA 0.018 4.337 4.320 -0.001 0.000 0.247 206 K C -0.324 176.261 176.600 -0.026 0.000 1.019 206 K CA -0.053 56.221 56.287 -0.022 0.000 0.893 206 K CB 0.277 32.764 32.500 -0.021 0.000 1.025 206 K HN 0.357 nan 8.250 nan 0.000 0.500 207 R N 0.372 120.859 120.500 -0.022 0.000 3.076 207 R HA -0.178 4.161 4.340 -0.001 0.000 0.261 207 R C -0.627 175.659 176.300 -0.023 0.000 0.930 207 R CA 0.532 56.618 56.100 -0.023 0.000 0.649 207 R CB -1.391 28.891 30.300 -0.030 0.000 1.350 207 R HN 0.723 nan 8.270 nan 0.000 0.453 208 M N 0.000 119.589 119.600 -0.018 0.000 0.000 208 M HA 0.000 4.479 4.480 -0.001 0.000 0.000 208 M CA 0.000 55.290 55.300 -0.016 0.000 0.000 208 M CB 0.000 32.592 32.600 -0.014 0.000 0.000 208 M HN 0.000 nan 8.290 nan 0.000 0.000