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 1pes_1_B DATA FIRST_RESID 325 DATA SEQUENCE GEYFTLQIRG RERFEMFREL NEALELKDAQ A 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 325 G HA2 0.000 nan 3.960 nan 0.000 0.244 325 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 325 G C 0.000 174.973 174.900 0.122 0.000 0.946 325 G CA 0.000 45.126 45.100 0.043 0.000 0.502 326 E N -1.345 118.994 120.200 0.231 0.000 2.449 326 E HA 0.201 4.714 4.350 0.273 0.000 0.254 326 E C -1.528 175.283 176.600 0.353 0.000 0.907 326 E CA -0.873 55.720 56.400 0.323 0.000 0.840 326 E CB 2.795 32.696 29.700 0.335 0.000 1.459 326 E HN -0.106 8.403 8.360 0.248 0.000 0.407 327 Y N -0.068 120.337 120.300 0.176 0.000 2.353 327 Y HA 0.138 4.821 4.550 0.221 0.000 0.340 327 Y C -0.663 175.303 175.900 0.111 0.000 0.972 327 Y CA -0.197 58.001 58.100 0.163 0.000 1.157 327 Y CB 0.406 38.893 38.460 0.045 0.000 1.157 327 Y HN 0.078 8.579 8.280 0.369 0.000 0.495 328 F N 4.099 124.070 119.950 0.035 0.000 2.507 328 F HA 0.231 4.787 4.527 0.048 0.000 0.327 328 F C -0.006 175.816 175.800 0.037 0.000 1.068 328 F CA -0.984 57.032 58.000 0.027 0.000 0.965 328 F CB 1.862 40.847 39.000 -0.024 0.000 1.192 328 F HN 0.178 8.719 8.300 0.402 0.000 0.476 329 T N 2.678 117.332 114.554 0.166 0.000 2.829 329 T HA 0.171 4.603 4.350 0.137 0.000 0.280 329 T C -0.616 174.148 174.700 0.107 0.000 0.999 329 T CA -0.194 61.979 62.100 0.122 0.000 0.983 329 T CB 1.100 70.014 68.868 0.077 0.000 0.968 329 T HN 0.138 8.446 8.240 0.114 0.000 0.446 330 L N 5.275 126.558 121.223 0.100 0.000 2.435 330 L HA 0.187 4.557 4.340 0.051 0.000 0.253 330 L C -1.192 175.754 176.870 0.126 0.000 1.087 330 L CA -0.326 54.557 54.840 0.072 0.000 0.950 330 L CB 0.498 42.555 42.059 -0.005 0.000 1.304 330 L HN 0.339 8.642 8.230 0.121 0.000 0.453 331 Q N 2.351 122.209 119.800 0.097 0.000 2.307 331 Q HA -0.034 4.364 4.340 0.096 0.000 0.261 331 Q C -0.497 175.571 176.000 0.112 0.000 1.051 331 Q CA -0.040 55.817 55.803 0.090 0.000 0.911 331 Q CB 0.298 29.065 28.738 0.048 0.000 1.227 331 Q HN 0.205 8.519 8.270 0.074 0.000 0.418 332 I N 4.035 124.704 120.570 0.165 0.000 2.378 332 I HA 0.099 4.365 4.170 0.161 0.000 0.291 332 I C -0.700 175.484 176.117 0.111 0.000 0.992 332 I CA -0.742 60.675 61.300 0.194 0.000 1.154 332 I CB 1.380 39.602 38.000 0.370 0.000 1.315 332 I HN 0.232 8.549 8.210 0.178 0.000 0.448 333 R N 7.901 128.451 120.500 0.084 0.000 2.210 333 R HA 0.112 4.461 4.340 0.015 0.000 0.338 333 R C -0.139 176.193 176.300 0.053 0.000 1.062 333 R CA 0.215 56.341 56.100 0.043 0.000 0.902 333 R CB -0.075 30.246 30.300 0.034 0.000 1.050 333 R HN 0.554 8.879 8.270 0.093 0.000 0.461 334 G N 3.894 112.717 108.800 0.037 0.000 2.534 334 G HA2 0.020 3.998 3.960 0.030 0.000 0.142 334 G HA3 0.020 4.021 3.960 0.067 0.000 0.142 334 G C -1.798 173.129 174.900 0.044 0.000 1.178 334 G CA 0.102 45.229 45.100 0.046 0.000 1.037 334 G HN -0.248 8.046 8.290 0.007 0.000 0.474 335 R N -0.941 119.608 120.500 0.082 0.000 3.464 335 R HA 0.026 4.428 4.340 0.103 0.000 0.053 335 R C 0.455 176.838 176.300 0.139 0.000 0.786 335 R CA 0.686 56.845 56.100 0.099 0.000 2.479 335 R CB 0.139 30.469 30.300 0.049 0.000 1.406 335 R HN -0.149 8.173 8.270 0.087 0.000 0.473 336 E N 0.896 121.143 120.200 0.078 0.000 2.028 336 E HA -0.179 4.199 4.350 0.047 0.000 0.191 336 E C 1.972 178.585 176.600 0.020 0.000 0.988 336 E CA 3.016 59.441 56.400 0.043 0.000 0.799 336 E CB -0.140 29.565 29.700 0.010 0.000 0.755 336 E HN 0.280 8.674 8.360 0.057 0.000 0.447 337 R N -1.159 119.351 120.500 0.015 0.000 2.091 337 R HA -0.286 3.945 4.340 -0.183 0.000 0.238 337 R C 2.664 178.952 176.300 -0.021 0.000 1.136 337 R CA 3.632 59.691 56.100 -0.067 0.000 0.959 337 R CB -0.373 29.921 30.300 -0.009 0.000 0.856 337 R HN 0.172 8.463 8.270 0.035 0.000 0.437 338 F N -0.943 119.018 119.950 0.020 0.000 2.161 338 F HA -0.373 4.287 4.527 0.221 0.000 0.300 338 F C 1.342 177.182 175.800 0.067 0.000 1.089 338 F CA 3.513 61.575 58.000 0.103 0.000 1.282 338 F CB -0.217 38.834 39.000 0.084 0.000 1.010 338 F HN 0.133 8.602 8.300 0.286 0.003 0.485 339 E N -0.991 119.226 120.200 0.027 0.000 2.072 339 E HA -0.463 3.818 4.350 -0.115 0.000 0.191 339 E C 2.247 178.750 176.600 -0.162 0.000 0.985 339 E CA 2.958 59.315 56.400 -0.072 0.000 0.801 339 E CB -0.352 29.360 29.700 0.021 0.000 0.750 339 E HN -0.779 7.566 8.360 0.159 0.110 0.452 340 M N 0.027 119.512 119.600 -0.193 0.000 2.110 340 M HA -0.487 3.885 4.480 -0.180 0.000 0.257 340 M C 2.185 178.337 176.300 -0.246 0.000 1.071 340 M CA 4.613 59.754 55.300 -0.264 0.000 1.096 340 M CB 0.127 32.473 32.600 -0.423 0.000 1.300 340 M HN -0.307 7.811 8.290 -0.164 0.074 0.411 341 F N -3.067 116.781 119.950 -0.169 0.000 2.202 341 F HA -0.347 4.101 4.527 -0.131 0.000 0.301 341 F C 2.282 177.925 175.800 -0.261 0.000 1.082 341 F CA 2.622 60.505 58.000 -0.195 0.000 1.313 341 F CB -1.019 37.857 39.000 -0.206 0.000 1.024 341 F HN -0.540 7.473 8.300 -0.478 0.000 0.495 342 R N -1.222 119.151 120.500 -0.212 0.000 2.105 342 R HA -0.443 3.740 4.340 -0.261 0.000 0.239 342 R C 2.172 178.410 176.300 -0.103 0.000 1.135 342 R CA 3.780 59.733 56.100 -0.245 0.000 0.967 342 R CB -0.463 29.648 30.300 -0.315 0.000 0.861 342 R HN -0.176 7.792 8.270 -0.307 0.118 0.442 343 E N 0.295 120.448 120.200 -0.079 0.000 2.028 343 E HA -0.214 4.112 4.350 -0.040 0.000 0.190 343 E C 2.377 178.963 176.600 -0.024 0.000 0.984 343 E CA 3.164 59.536 56.400 -0.046 0.000 0.800 343 E CB -0.455 29.216 29.700 -0.049 0.000 0.758 343 E HN -0.334 7.844 8.360 -0.101 0.122 0.448 344 L N -2.040 119.182 121.223 -0.003 0.000 2.261 344 L HA -0.303 4.040 4.340 0.005 0.000 0.216 344 L C 2.707 179.579 176.870 0.002 0.000 1.114 344 L CA 2.313 57.164 54.840 0.019 0.000 0.777 344 L CB -1.699 40.408 42.059 0.080 0.000 0.910 344 L HN -0.477 7.751 8.230 -0.003 0.000 0.440 345 N N -0.574 118.120 118.700 -0.011 0.000 2.333 345 N HA -0.144 4.576 4.740 -0.033 0.000 0.178 345 N C 2.313 177.807 175.510 -0.027 0.000 1.018 345 N CA 2.698 55.730 53.050 -0.030 0.000 0.882 345 N CB 0.055 38.511 38.487 -0.051 0.000 0.984 345 N HN -0.004 8.203 8.380 -0.014 0.165 0.434 346 E N 1.249 121.434 120.200 -0.025 0.000 2.106 346 E HA -0.323 4.020 4.350 -0.013 0.000 0.192 346 E C 1.884 178.475 176.600 -0.014 0.000 0.984 346 E CA 3.224 59.614 56.400 -0.016 0.000 0.806 346 E CB -0.007 29.684 29.700 -0.015 0.000 0.750 346 E HN -0.243 7.988 8.360 -0.029 0.111 0.458 347 A N -0.726 122.085 122.820 -0.015 0.000 1.840 347 A HA -0.179 4.133 4.320 -0.012 0.000 0.214 347 A C 1.896 179.470 177.584 -0.017 0.000 1.198 347 A CA 3.038 55.067 52.037 -0.014 0.000 0.608 347 A CB -0.625 18.367 19.000 -0.013 0.000 0.839 347 A HN -0.378 7.763 8.150 -0.016 0.000 0.443 348 L N -1.958 119.253 121.223 -0.020 0.000 1.990 348 L HA -0.546 3.779 4.340 -0.026 0.000 0.213 348 L C 2.303 179.156 176.870 -0.028 0.000 1.072 348 L CA 3.213 58.037 54.840 -0.028 0.000 0.755 348 L CB -0.437 41.600 42.059 -0.037 0.000 0.889 348 L HN -0.636 7.583 8.230 -0.019 0.000 0.432 349 E N -1.196 118.987 120.200 -0.028 0.000 2.160 349 E HA -0.340 3.992 4.350 -0.030 0.000 0.195 349 E C 2.399 178.990 176.600 -0.015 0.000 0.991 349 E CA 3.234 59.620 56.400 -0.024 0.000 0.810 349 E CB 0.019 29.708 29.700 -0.018 0.000 0.742 349 E HN -0.538 7.806 8.360 -0.028 0.000 0.466 350 L N -3.619 117.596 121.223 -0.013 0.000 2.141 350 L HA -0.196 4.140 4.340 -0.006 0.000 0.209 350 L C 1.299 178.163 176.870 -0.010 0.000 1.094 350 L CA 3.015 57.850 54.840 -0.009 0.000 0.763 350 L CB -0.451 41.603 42.059 -0.008 0.000 0.908 350 L HN -0.827 7.253 8.230 -0.015 0.142 0.437 351 K N -0.639 119.752 120.400 -0.014 0.000 2.097 351 K HA -0.340 3.973 4.320 -0.012 0.000 0.205 351 K C 1.544 178.135 176.600 -0.014 0.000 1.050 351 K CA 2.947 59.226 56.287 -0.014 0.000 0.938 351 K CB -0.440 32.049 32.500 -0.018 0.000 0.718 351 K HN -0.487 7.619 8.250 -0.017 0.135 0.442 352 D N -2.259 118.131 120.400 -0.016 0.000 2.178 352 D HA -0.128 4.503 4.640 -0.015 0.000 0.202 352 D C 1.360 177.655 176.300 -0.008 0.000 0.974 352 D CA 2.105 56.096 54.000 -0.015 0.000 0.841 352 D CB 0.067 40.855 40.800 -0.020 0.000 0.953 352 D HN -0.630 7.628 8.370 -0.019 0.100 0.478 353 A N -1.654 121.162 122.820 -0.006 0.000 2.123 353 A HA -0.025 4.295 4.320 0.001 0.000 0.214 353 A C 0.556 178.139 177.584 -0.002 0.000 1.152 353 A CA 0.414 52.450 52.037 -0.001 0.000 0.728 353 A CB 0.449 19.449 19.000 0.001 0.000 0.814 353 A HN -0.696 7.324 8.150 -0.008 0.125 0.464 354 Q N -0.914 118.884 119.800 -0.004 0.000 2.326 354 Q HA -0.216 4.122 4.340 -0.003 0.000 0.314 354 Q C -1.197 174.801 176.000 -0.003 0.000 1.091 354 Q CA 1.005 56.805 55.803 -0.004 0.000 0.974 354 Q CB 0.620 29.354 28.738 -0.006 0.000 1.220 354 Q HN -0.369 7.739 8.270 -0.006 0.158 0.398 355 A N 0.000 122.819 122.820 -0.002 0.000 2.254 355 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 355 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 355 A CB 0.000 19.000 19.000 0.000 0.000 0.831 355 A HN 0.000 8.149 8.150 -0.002 0.000 0.486