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 1r8u_1_A DATA FIRST_RESID 220 DATA SEQUENCE TDFIDEEVLM SLVIEMGLDR IKELPELWLG QNEFDFMTDF VCKQQPSRVS 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 220 T HA 0.000 4.382 4.350 0.053 0.000 0.228 220 T C 0.000 174.731 174.700 0.052 0.000 1.109 220 T CA 0.000 62.125 62.100 0.041 0.000 1.349 220 T CB 0.000 68.885 68.868 0.028 0.000 0.612 221 D N 2.758 123.209 120.400 0.085 0.000 2.539 221 D HA 0.103 4.789 4.640 0.076 0.000 0.232 221 D C -0.689 175.731 176.300 0.199 0.000 1.256 221 D CA 0.116 54.178 54.000 0.104 0.000 0.810 221 D CB 0.549 41.397 40.800 0.080 0.000 1.090 221 D HN 0.153 8.586 8.370 0.105 0.000 0.519 222 F N -0.158 119.793 119.950 0.001 0.000 2.745 222 F HA 0.450 4.978 4.527 0.002 0.000 0.316 222 F C -1.505 174.296 175.800 0.002 0.000 1.155 222 F CA -1.234 56.767 58.000 0.002 0.000 0.937 222 F CB 1.874 40.875 39.000 0.001 0.000 1.361 222 F HN -0.444 7.963 8.300 0.179 0.000 0.472 223 I N 2.026 121.909 120.570 -1.145 0.000 3.045 223 I HA -0.068 3.834 4.170 -0.446 0.000 0.288 223 I C -1.347 174.534 176.117 -0.395 0.000 1.238 223 I CA 0.554 61.372 61.300 -0.804 0.000 1.396 223 I CB 0.413 37.790 38.000 -1.037 0.000 1.355 223 I HN -0.093 6.585 8.210 -2.553 0.000 0.601 224 D N 3.737 124.015 120.400 -0.203 0.000 2.575 224 D HA 0.179 4.807 4.640 -0.019 0.000 0.236 224 D C 0.655 176.921 176.300 -0.057 0.000 1.075 224 D CA -1.700 52.257 54.000 -0.072 0.000 0.860 224 D CB 2.296 43.068 40.800 -0.047 0.000 1.475 224 D HN -0.058 8.184 8.370 -0.213 0.000 0.474 225 E N 4.157 124.347 120.200 -0.017 0.000 2.160 225 E HA -0.372 3.968 4.350 -0.016 0.000 0.195 225 E C 1.630 178.218 176.600 -0.019 0.000 0.991 225 E CA 2.945 59.338 56.400 -0.012 0.000 0.810 225 E CB 0.001 29.704 29.700 0.006 0.000 0.742 225 E HN 0.474 8.837 8.360 0.004 0.000 0.466 226 E N -0.882 119.306 120.200 -0.019 0.000 2.274 226 E HA -0.181 4.160 4.350 -0.016 0.000 0.194 226 E C 2.366 178.949 176.600 -0.029 0.000 0.996 226 E CA 2.087 58.476 56.400 -0.019 0.000 0.840 226 E CB -0.061 29.631 29.700 -0.014 0.000 0.772 226 E HN 0.110 8.803 8.360 -0.016 -0.344 0.491 227 V N 1.261 121.149 119.914 -0.043 0.000 2.453 227 V HA -0.394 3.699 4.120 -0.044 0.000 0.247 227 V C 1.589 177.652 176.094 -0.053 0.000 1.048 227 V CA 3.977 66.244 62.300 -0.055 0.000 1.049 227 V CB -0.024 31.749 31.823 -0.083 0.000 0.672 227 V HN -0.336 7.666 8.190 -0.048 0.158 0.457 228 L N -0.560 120.631 121.223 -0.053 0.000 2.056 228 L HA -0.279 4.035 4.340 -0.043 0.000 0.207 228 L C 2.412 179.267 176.870 -0.026 0.000 1.078 228 L CA 2.724 57.539 54.840 -0.040 0.000 0.749 228 L CB -1.534 40.505 42.059 -0.034 0.000 0.901 228 L HN -0.436 7.676 8.230 -0.056 0.084 0.433 229 M N -1.401 118.186 119.600 -0.022 0.000 2.149 229 M HA -0.444 4.028 4.480 -0.013 0.000 0.261 229 M C 2.648 178.938 176.300 -0.016 0.000 1.064 229 M CA 3.169 58.459 55.300 -0.016 0.000 1.102 229 M CB -1.433 31.159 32.600 -0.013 0.000 1.369 229 M HN 0.205 8.481 8.290 -0.023 0.000 0.408 230 S N 0.641 116.329 115.700 -0.020 0.000 2.368 230 S HA -0.236 4.225 4.470 -0.015 0.000 0.224 230 S C 2.280 176.869 174.600 -0.018 0.000 1.029 230 S CA 4.050 62.239 58.200 -0.019 0.000 0.988 230 S CB -0.474 62.713 63.200 -0.022 0.000 0.838 230 S HN -0.156 8.043 8.310 -0.024 0.096 0.462 231 L N 1.423 122.633 121.223 -0.021 0.000 2.156 231 L HA -0.242 4.088 4.340 -0.016 0.000 0.208 231 L C 1.354 178.216 176.870 -0.013 0.000 1.095 231 L CA 2.825 57.654 54.840 -0.018 0.000 0.770 231 L CB -0.142 41.903 42.059 -0.023 0.000 0.914 231 L HN -0.348 7.781 8.230 -0.026 0.085 0.439 232 V N 0.546 120.452 119.914 -0.013 0.000 2.287 232 V HA -0.518 3.597 4.120 -0.009 0.000 0.248 232 V C 2.214 178.303 176.094 -0.009 0.000 1.053 232 V CA 4.830 67.124 62.300 -0.010 0.000 1.027 232 V CB -0.588 31.229 31.823 -0.010 0.000 0.646 232 V HN 0.299 8.401 8.190 -0.016 0.079 0.447 233 I N -1.357 119.207 120.570 -0.010 0.000 2.353 233 I HA -0.390 3.776 4.170 -0.008 0.000 0.248 233 I C 2.363 178.475 176.117 -0.008 0.000 1.119 233 I CA 3.410 64.704 61.300 -0.008 0.000 1.417 233 I CB 0.073 38.068 38.000 -0.009 0.000 1.078 233 I HN -0.239 7.965 8.210 -0.011 0.000 0.421 234 E N -0.420 119.775 120.200 -0.009 0.000 2.051 234 E HA -0.268 4.077 4.350 -0.007 0.000 0.192 234 E C 1.798 178.394 176.600 -0.006 0.000 0.991 234 E CA 2.462 58.857 56.400 -0.008 0.000 0.799 234 E CB -0.017 29.677 29.700 -0.010 0.000 0.748 234 E HN -0.357 7.923 8.360 -0.011 0.073 0.449 235 M N -3.997 115.599 119.600 -0.006 0.000 2.388 235 M HA -0.038 4.440 4.480 -0.004 0.000 0.265 235 M C 1.307 177.604 176.300 -0.006 0.000 1.088 235 M CA 0.384 55.681 55.300 -0.005 0.000 1.134 235 M CB 0.846 33.443 32.600 -0.004 0.000 1.384 235 M HN 0.006 8.292 8.290 -0.007 0.000 0.447 236 G N -2.446 106.351 108.800 -0.006 0.000 2.149 236 G HA2 -0.386 3.673 3.960 -0.006 0.000 0.235 236 G HA3 -0.386 3.570 3.960 -0.006 0.000 0.235 236 G C 0.574 175.470 174.900 -0.006 0.000 1.018 236 G CA 0.311 45.407 45.100 -0.006 0.000 0.728 236 G HN -0.031 8.165 8.290 -0.007 0.089 0.508 237 L N -0.523 120.696 121.223 -0.007 0.000 2.456 237 L HA -0.275 4.061 4.340 -0.007 0.000 0.224 237 L C 1.043 177.908 176.870 -0.007 0.000 1.148 237 L CA 1.595 56.431 54.840 -0.007 0.000 0.825 237 L CB -1.086 40.969 42.059 -0.007 0.000 0.937 237 L HN 0.012 8.238 8.230 -0.007 0.000 0.450 238 D N -1.346 119.050 120.400 -0.006 0.000 2.309 238 D HA -0.268 4.369 4.640 -0.006 0.000 0.212 238 D C 1.098 177.395 176.300 -0.006 0.000 0.968 238 D CA 2.115 56.111 54.000 -0.006 0.000 0.882 238 D CB -0.765 40.031 40.800 -0.006 0.000 0.918 238 D HN 0.157 8.464 8.370 -0.007 0.059 0.503 239 R N -1.889 118.608 120.500 -0.006 0.000 2.317 239 R HA 0.030 4.367 4.340 -0.005 0.000 0.208 239 R C 0.458 176.755 176.300 -0.007 0.000 0.914 239 R CA -0.590 55.507 56.100 -0.006 0.000 1.060 239 R CB 0.207 30.503 30.300 -0.006 0.000 1.015 239 R HN -0.679 7.526 8.270 -0.006 0.061 0.498 240 I N 1.703 122.269 120.570 -0.007 0.000 3.045 240 I HA -0.257 3.908 4.170 -0.009 0.000 0.288 240 I C 0.839 176.952 176.117 -0.007 0.000 1.238 240 I CA 0.828 62.123 61.300 -0.008 0.000 1.396 240 I CB 0.349 38.343 38.000 -0.009 0.000 1.355 240 I HN -0.512 7.626 8.210 -0.007 0.068 0.601 241 K N 2.341 122.736 120.400 -0.007 0.000 2.770 241 K HA 0.082 4.399 4.320 -0.006 0.000 0.195 241 K C -0.687 175.909 176.600 -0.006 0.000 1.515 241 K CA 0.135 56.419 56.287 -0.006 0.000 1.199 241 K CB 1.164 33.661 32.500 -0.005 0.000 1.681 241 K HN 0.199 8.444 8.250 -0.008 0.000 0.586 242 E N -0.177 120.018 120.200 -0.007 0.000 2.308 242 E HA 0.150 4.495 4.350 -0.008 0.000 0.275 242 E C -1.832 174.762 176.600 -0.010 0.000 0.890 242 E CA -0.785 55.610 56.400 -0.008 0.000 0.754 242 E CB 2.065 31.762 29.700 -0.005 0.000 1.207 242 E HN -0.427 7.928 8.360 -0.008 0.000 0.426 243 L N 4.274 125.489 121.223 -0.013 0.000 2.313 243 L HA 0.363 4.692 4.340 -0.018 0.000 0.282 243 L C -1.202 175.658 176.870 -0.017 0.000 1.092 243 L CA -1.398 53.432 54.840 -0.017 0.000 0.831 243 L CB 0.600 42.646 42.059 -0.022 0.000 1.159 243 L HN -0.059 8.164 8.230 -0.012 0.000 0.442 244 P HA 0.192 4.608 4.420 -0.006 0.000 0.275 244 P C -1.669 175.619 177.300 -0.020 0.000 1.266 244 P CA -0.616 62.475 63.100 -0.015 0.000 0.793 244 P CB 0.929 32.615 31.700 -0.022 0.000 1.074 245 E N -0.938 119.263 120.200 0.001 0.000 2.248 245 E HA 0.172 4.495 4.350 -0.044 0.000 0.272 245 E C -0.956 175.651 176.600 0.012 0.000 1.008 245 E CA -0.334 56.071 56.400 0.009 0.000 0.856 245 E CB 0.819 30.584 29.700 0.108 0.000 1.120 245 E HN 0.147 8.516 8.360 0.015 0.000 0.397 246 L N -0.001 121.201 121.223 -0.035 0.000 2.469 246 L HA 0.216 4.618 4.340 0.105 0.000 0.256 246 L C -1.081 175.739 176.870 -0.083 0.000 1.006 246 L CA -0.236 54.618 54.840 0.023 0.000 0.832 246 L CB 2.629 44.694 42.059 0.011 0.000 1.421 246 L HN 0.240 8.379 8.230 -0.152 0.000 0.410 247 W N 1.450 122.810 121.300 0.100 0.000 1.506 247 W HA 0.385 5.059 4.660 0.023 0.000 0.296 247 W C -0.069 176.485 176.519 0.058 0.000 0.847 247 W CA -0.674 56.712 57.345 0.067 0.000 2.203 247 W CB 0.281 29.775 29.460 0.056 0.000 2.219 247 W HN 0.169 8.600 8.180 0.420 0.000 0.464 248 L N -0.702 120.545 121.223 0.040 0.000 2.353 248 L HA -0.088 4.358 4.340 -0.199 -0.225 0.220 248 L C 1.559 178.354 176.870 -0.125 0.000 1.133 248 L CA 1.353 56.077 54.840 -0.193 0.000 0.798 248 L CB -0.063 41.657 42.059 -0.565 0.000 0.922 248 L HN -0.203 8.000 8.230 -0.045 0.000 0.445 249 G N -4.944 103.840 108.800 -0.028 0.000 3.181 249 G HA2 -0.087 3.870 3.960 -0.006 0.000 0.219 249 G HA3 -0.087 3.882 3.960 0.015 0.000 0.219 249 G C -0.373 174.615 174.900 0.147 0.000 1.182 249 G CA -0.277 44.842 45.100 0.032 0.000 0.791 249 G HN 0.028 8.246 8.290 -0.034 0.051 0.537 250 Q N -1.863 118.052 119.800 0.192 0.000 2.565 250 Q HA 0.158 4.580 4.340 0.137 0.000 0.294 250 Q C -0.686 175.394 176.000 0.134 0.000 1.005 250 Q CA -1.394 54.520 55.803 0.184 0.000 0.771 250 Q CB 2.991 31.884 28.738 0.258 0.000 1.486 250 Q HN -0.684 7.598 8.270 0.175 0.093 0.422 251 N N 0.866 119.622 118.700 0.093 0.000 2.364 251 N HA -0.306 4.479 4.740 0.074 0.000 0.183 251 N C 1.196 176.768 175.510 0.103 0.000 1.022 251 N CA 2.197 55.294 53.050 0.079 0.000 0.883 251 N CB -0.016 38.502 38.487 0.052 0.000 0.965 251 N HN 0.625 9.051 8.380 0.076 0.000 0.438 252 E N -1.196 119.077 120.200 0.122 0.000 2.171 252 E HA -0.286 4.125 4.350 0.102 0.000 0.197 252 E C 0.064 176.832 176.600 0.280 0.000 0.997 252 E CA 2.134 58.623 56.400 0.149 0.000 0.810 252 E CB 0.069 29.834 29.700 0.108 0.000 0.738 252 E HN 0.152 8.530 8.360 0.108 0.047 0.467 253 F N -0.957 119.063 119.950 0.116 0.000 2.971 253 F HA 0.131 4.718 4.527 0.101 0.000 0.373 253 F C -1.986 173.905 175.800 0.151 0.000 1.288 253 F CA -1.757 56.313 58.000 0.117 0.000 1.204 253 F CB 0.786 39.851 39.000 0.109 0.000 1.852 253 F HN -0.811 7.628 8.300 0.271 0.024 0.624 254 D N 9.144 129.475 120.400 -0.116 0.000 2.600 254 D HA 0.046 4.678 4.640 -0.014 0.000 0.226 254 D C 0.842 177.000 176.300 -0.237 0.000 1.119 254 D CA -2.016 51.926 54.000 -0.096 0.000 1.051 254 D CB -1.147 39.659 40.800 0.010 0.000 1.106 254 D HN 0.380 8.775 8.370 0.043 0.000 0.491 255 F N 2.313 121.655 119.950 -1.014 0.000 2.286 255 F HA -0.295 3.361 4.527 -1.452 0.000 0.301 255 F C -0.178 175.422 175.800 -0.334 0.000 1.043 255 F CA 1.728 59.127 58.000 -1.002 0.000 1.380 255 F CB -0.420 38.085 39.000 -0.824 0.000 1.087 255 F HN -0.057 7.807 8.300 -0.636 0.055 0.537 256 M N -4.044 115.255 119.600 -0.503 0.000 2.410 256 M HA 0.245 4.531 4.480 -0.324 0.000 0.376 256 M C 0.277 176.442 176.300 -0.223 0.000 1.051 256 M CA -1.160 53.868 55.300 -0.453 0.000 0.949 256 M CB 0.955 33.107 32.600 -0.746 0.000 1.577 256 M HN -0.506 7.499 8.290 -0.353 0.074 0.560 257 T N 2.883 117.357 114.554 -0.133 0.000 2.681 257 T HA -0.073 4.245 4.350 -0.054 0.000 0.333 257 T C -1.241 173.449 174.700 -0.018 0.000 1.049 257 T CA 1.225 63.294 62.100 -0.052 0.000 1.002 257 T CB 0.870 69.731 68.868 -0.010 0.000 1.161 257 T HN -0.439 7.607 8.240 -0.139 0.111 0.519 258 D N -0.151 120.266 120.400 0.027 0.000 2.414 258 D HA 0.075 4.754 4.640 0.065 0.000 0.241 258 D C 0.588 176.984 176.300 0.159 0.000 1.008 258 D CA -1.109 52.936 54.000 0.075 0.000 1.001 258 D CB 0.812 41.649 40.800 0.062 0.000 1.277 258 D HN -0.201 8.187 8.370 0.031 0.000 0.538 259 F N 3.227 123.183 119.950 0.011 0.000 2.743 259 F HA 0.077 4.619 4.527 0.026 0.000 0.298 259 F C 0.224 176.033 175.800 0.015 0.000 1.287 259 F CA -2.229 55.782 58.000 0.018 0.000 1.436 259 F CB -1.173 37.838 39.000 0.017 0.000 1.099 259 F HN 0.269 8.742 8.300 0.288 0.000 0.516 260 V N -2.573 117.463 119.914 0.203 0.000 2.867 260 V HA -0.326 3.817 4.120 0.039 0.000 0.260 260 V C 0.758 176.898 176.094 0.077 0.000 1.099 260 V CA 2.605 64.959 62.300 0.090 0.000 1.122 260 V CB -0.608 31.256 31.823 0.067 0.000 0.708 260 V HN 0.099 8.285 8.190 0.189 0.118 0.490 261 C N -1.245 118.150 119.300 0.158 0.000 2.449 261 C HA -0.197 4.315 4.460 0.086 0.000 0.283 261 C C 0.237 175.266 174.990 0.066 0.000 1.453 261 C CA 0.613 59.711 59.018 0.133 0.000 1.779 261 C CB 0.044 27.903 27.740 0.199 0.000 1.779 261 C HN -0.073 8.266 8.230 0.262 0.048 0.546 262 K N 1.975 122.338 120.400 -0.062 0.000 2.430 262 K HA -0.253 3.991 4.320 -0.127 0.000 0.280 262 K C -0.858 175.684 176.600 -0.097 0.000 1.063 262 K CA 0.926 57.099 56.287 -0.189 0.000 1.071 262 K CB -0.417 31.784 32.500 -0.498 0.000 0.899 262 K HN -0.663 7.476 8.250 -0.090 0.057 0.473 263 Q N 2.426 122.193 119.800 -0.054 0.000 2.687 263 Q HA 0.117 4.432 4.340 -0.042 0.000 0.295 263 Q C -1.421 174.567 176.000 -0.020 0.000 0.920 263 Q CA -0.412 55.372 55.803 -0.032 0.000 0.766 263 Q CB 2.323 31.054 28.738 -0.011 0.000 1.467 263 Q HN 0.048 8.293 8.270 -0.040 0.000 0.415 264 Q N 0.883 120.674 119.800 -0.015 0.000 2.337 264 Q HA 0.464 4.801 4.340 -0.005 0.000 0.270 264 Q C -2.415 173.583 176.000 -0.004 0.000 1.043 264 Q CA -2.079 53.719 55.803 -0.009 0.000 0.794 264 Q CB 1.042 29.773 28.738 -0.013 0.000 1.281 264 Q HN 0.129 8.389 8.270 -0.017 0.000 0.446 265 P HA 0.015 4.437 4.420 0.003 0.000 0.269 265 P C 0.498 177.797 177.300 -0.000 0.000 1.211 265 P CA -0.386 62.715 63.100 0.002 0.000 0.781 265 P CB 0.879 32.581 31.700 0.004 0.000 0.877 266 S N 2.752 118.452 115.700 0.000 0.000 2.440 266 S HA -0.382 4.087 4.470 -0.002 0.000 0.238 266 S C 1.870 176.469 174.600 -0.001 0.000 1.010 266 S CA 2.397 60.597 58.200 -0.001 0.000 0.972 266 S CB 0.009 63.209 63.200 -0.000 0.000 0.774 266 S HN 0.282 8.593 8.310 0.001 0.000 0.501 267 R N 0.916 121.416 120.500 0.000 0.000 2.189 267 R HA -0.155 4.185 4.340 -0.000 0.000 0.223 267 R C 0.753 177.053 176.300 -0.001 0.000 1.092 267 R CA 1.690 57.790 56.100 0.000 0.000 0.989 267 R CB -0.540 29.761 30.300 0.001 0.000 0.876 267 R HN 0.263 8.481 8.270 0.001 0.052 0.457 268 V N -0.837 119.076 119.914 -0.001 0.000 2.719 268 V HA -0.150 3.969 4.120 -0.002 0.000 0.252 268 V C 0.496 176.588 176.094 -0.003 0.000 1.065 268 V CA 1.474 63.773 62.300 -0.002 0.000 1.086 268 V CB -0.161 31.660 31.823 -0.004 0.000 0.700 268 V HN -0.330 7.814 8.190 -0.001 0.045 0.467 269 S N 0.000 115.698 115.700 -0.003 0.000 0.000 269 S HA 0.000 4.468 4.470 -0.004 0.000 0.000 269 S CA 0.000 58.198 58.200 -0.003 0.000 0.000 269 S CB 0.000 63.198 63.200 -0.003 0.000 0.000 269 S HN 0.000 8.308 8.310 -0.003 0.000 0.000