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 2j10_5_D DATA FIRST_RESID 326 DATA SEQUENCE EYFFLKIRGR ERFEMFRELN EALELKDAQA G 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 326 E HA 0.000 4.426 4.350 0.127 0.000 0.291 326 E C 0.000 176.435 176.600 -0.274 0.000 1.382 326 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 326 E CB 0.000 29.730 29.700 0.050 0.000 0.812 327 Y N -0.552 119.579 120.300 -0.282 0.000 2.666 327 Y HA -0.331 4.125 4.550 -0.156 0.000 0.047 327 Y C -1.556 174.017 175.900 -0.546 0.000 1.851 327 Y CA 0.392 58.301 58.100 -0.319 0.000 1.295 327 Y CB -0.027 38.243 38.460 -0.317 0.000 1.947 327 Y HN 0.081 8.369 8.280 0.013 0.000 0.279 328 F N 2.719 122.580 119.950 -0.147 0.000 2.434 328 F HA 0.212 4.782 4.527 0.072 0.000 0.367 328 F C -0.642 175.116 175.800 -0.070 0.000 1.093 328 F CA -1.307 56.665 58.000 -0.046 0.000 1.085 328 F CB -0.174 38.802 39.000 -0.041 0.000 1.322 328 F HN -0.206 8.200 8.300 0.177 0.000 0.452 329 F N 3.587 123.637 119.950 0.167 0.000 2.602 329 F HA -0.149 4.462 4.527 0.140 0.000 0.385 329 F C 0.287 176.158 175.800 0.117 0.000 1.063 329 F CA 0.539 58.619 58.000 0.133 0.000 1.233 329 F CB 0.364 39.425 39.000 0.101 0.000 1.067 329 F HN 0.105 8.637 8.300 0.387 0.000 0.564 330 L N 6.776 128.145 121.223 0.243 0.000 2.388 330 L HA 0.205 4.642 4.340 0.161 0.000 0.267 330 L C -1.537 175.449 176.870 0.193 0.000 0.995 330 L CA -0.566 54.373 54.840 0.165 0.000 0.864 330 L CB 1.386 43.481 42.059 0.060 0.000 1.216 330 L HN 0.037 8.402 8.230 0.225 0.000 0.430 331 K N 6.403 126.911 120.400 0.180 0.000 2.312 331 K HA 0.060 4.504 4.320 0.208 0.000 0.287 331 K C -0.655 176.050 176.600 0.176 0.000 1.062 331 K CA -0.078 56.314 56.287 0.176 0.000 0.934 331 K CB 0.379 32.956 32.500 0.128 0.000 1.027 331 K HN 0.163 8.510 8.250 0.161 0.000 0.478 332 I N 3.565 124.271 120.570 0.227 0.000 2.433 332 I HA 0.091 4.385 4.170 0.206 0.000 0.292 332 I C -0.117 176.099 176.117 0.165 0.000 1.001 332 I CA -0.458 60.988 61.300 0.242 0.000 1.119 332 I CB 1.676 39.915 38.000 0.399 0.000 1.289 332 I HN 0.209 8.572 8.210 0.256 0.000 0.438 333 R N 5.579 126.152 120.500 0.121 0.000 2.721 333 R HA 0.099 4.469 4.340 0.049 0.000 0.296 333 R C -0.504 175.832 176.300 0.059 0.000 1.174 333 R CA -0.333 55.809 56.100 0.069 0.000 1.129 333 R CB 0.440 30.773 30.300 0.054 0.000 1.316 333 R HN 0.334 8.681 8.270 0.129 0.000 0.571 334 G N -0.612 108.239 108.800 0.084 0.000 2.737 334 G HA2 0.306 4.304 3.960 0.064 0.000 0.290 334 G HA3 0.306 4.285 3.960 0.032 0.000 0.290 334 G C -0.068 174.865 174.900 0.055 0.000 1.482 334 G CA -0.505 44.630 45.100 0.057 0.000 1.017 334 G HN -0.386 7.883 8.290 0.131 0.099 0.529 335 R N 5.431 125.936 120.500 0.008 0.000 2.120 335 R HA -0.368 3.946 4.340 -0.042 0.000 0.234 335 R C 0.816 177.138 176.300 0.037 0.000 1.123 335 R CA 2.541 58.639 56.100 -0.004 0.000 0.975 335 R CB -0.855 29.425 30.300 -0.034 0.000 0.866 335 R HN 0.557 8.825 8.270 -0.003 0.000 0.446 336 E N 0.686 120.886 120.200 -0.000 0.000 2.033 336 E HA -0.155 4.178 4.350 -0.027 0.000 0.189 336 E C 2.363 178.885 176.600 -0.129 0.000 0.979 336 E CA 2.645 59.021 56.400 -0.040 0.000 0.802 336 E CB -0.599 29.077 29.700 -0.039 0.000 0.763 336 E HN 0.344 8.680 8.360 -0.002 0.022 0.449 337 R N -0.842 119.562 120.500 -0.159 0.000 2.105 337 R HA -0.302 3.719 4.340 -0.531 0.000 0.239 337 R C 2.315 178.110 176.300 -0.842 0.000 1.135 337 R CA 3.274 59.106 56.100 -0.446 0.000 0.967 337 R CB -0.364 29.853 30.300 -0.138 0.000 0.861 337 R HN -0.003 8.226 8.270 -0.068 0.000 0.442 338 F N 0.636 120.348 119.950 -0.396 0.000 2.102 338 F HA -0.420 4.043 4.527 -0.106 0.000 0.298 338 F C 1.295 176.952 175.800 -0.238 0.000 1.105 338 F CA 3.720 61.590 58.000 -0.216 0.000 1.239 338 F CB 0.199 39.180 39.000 -0.032 0.000 0.991 338 F HN 0.363 8.683 8.300 0.056 0.013 0.474 339 E N -0.987 119.251 120.200 0.063 0.000 2.160 339 E HA -0.491 3.911 4.350 0.085 0.000 0.195 339 E C 2.503 178.984 176.600 -0.199 0.000 0.991 339 E CA 3.213 59.609 56.400 -0.007 0.000 0.810 339 E CB -0.531 29.191 29.700 0.036 0.000 0.742 339 E HN -0.547 7.909 8.360 0.160 0.000 0.466 340 M N 0.473 119.857 119.600 -0.360 0.000 2.064 340 M HA -0.321 4.048 4.480 -0.185 0.000 0.260 340 M C 2.176 178.337 176.300 -0.231 0.000 1.073 340 M CA 4.314 59.413 55.300 -0.336 0.000 1.124 340 M CB 0.421 32.744 32.600 -0.463 0.000 1.326 340 M HN -0.542 7.359 8.290 -0.446 0.121 0.410 341 F N -2.926 116.930 119.950 -0.157 0.000 2.216 341 F HA -0.463 3.978 4.527 -0.143 0.000 0.300 341 F C 2.257 177.893 175.800 -0.273 0.000 1.085 341 F CA 2.185 60.066 58.000 -0.199 0.000 1.326 341 F CB -0.580 38.297 39.000 -0.206 0.000 1.027 341 F HN -0.461 7.090 8.300 -1.248 0.000 0.497 342 R N -0.669 119.654 120.500 -0.296 0.000 2.092 342 R HA -0.308 3.843 4.340 -0.314 0.000 0.231 342 R C 2.078 178.294 176.300 -0.139 0.000 1.119 342 R CA 2.867 58.773 56.100 -0.325 0.000 0.970 342 R CB -0.726 29.286 30.300 -0.479 0.000 0.864 342 R HN 0.498 8.307 8.270 -0.425 0.206 0.440 343 E N -0.235 119.901 120.200 -0.106 0.000 2.158 343 E HA -0.205 4.118 4.350 -0.046 0.000 0.191 343 E C 2.687 179.264 176.600 -0.039 0.000 0.982 343 E CA 2.705 59.071 56.400 -0.057 0.000 0.823 343 E CB -0.034 29.636 29.700 -0.049 0.000 0.766 343 E HN -0.381 7.800 8.360 -0.138 0.096 0.468 344 L N -0.949 120.258 121.223 -0.027 0.000 2.179 344 L HA -0.233 4.100 4.340 -0.011 0.000 0.208 344 L C 1.681 178.537 176.870 -0.024 0.000 1.096 344 L CA 2.605 57.441 54.840 -0.007 0.000 0.779 344 L CB 0.053 42.136 42.059 0.039 0.000 0.922 344 L HN 0.355 8.379 8.230 -0.031 0.187 0.443 345 N N -0.713 117.964 118.700 -0.038 0.000 2.171 345 N HA -0.257 4.447 4.740 -0.059 0.000 0.184 345 N C 2.051 177.531 175.510 -0.051 0.000 1.021 345 N CA 3.353 56.369 53.050 -0.057 0.000 0.854 345 N CB 0.187 38.627 38.487 -0.078 0.000 0.994 345 N HN 0.130 8.365 8.380 -0.042 0.120 0.426 346 E N -0.030 120.144 120.200 -0.045 0.000 2.152 346 E HA -0.250 4.081 4.350 -0.031 0.000 0.192 346 E C 1.685 178.270 176.600 -0.026 0.000 0.983 346 E CA 2.603 58.984 56.400 -0.032 0.000 0.818 346 E CB 0.087 29.772 29.700 -0.025 0.000 0.758 346 E HN -0.538 7.791 8.360 -0.051 0.000 0.467 347 A N -0.066 122.739 122.820 -0.026 0.000 1.968 347 A HA -0.124 4.186 4.320 -0.018 0.000 0.217 347 A C 1.982 179.552 177.584 -0.023 0.000 1.169 347 A CA 2.943 54.968 52.037 -0.021 0.000 0.638 347 A CB -0.605 18.384 19.000 -0.019 0.000 0.812 347 A HN -0.363 7.750 8.150 -0.029 0.019 0.446 348 L N -1.844 119.361 121.223 -0.030 0.000 2.109 348 L HA -0.259 4.064 4.340 -0.029 0.000 0.207 348 L C 2.093 178.944 176.870 -0.033 0.000 1.086 348 L CA 2.971 57.791 54.840 -0.034 0.000 0.760 348 L CB -1.001 41.031 42.059 -0.044 0.000 0.910 348 L HN -0.420 7.683 8.230 -0.033 0.108 0.437 349 E N -0.309 119.871 120.200 -0.034 0.000 2.150 349 E HA -0.289 4.041 4.350 -0.033 0.000 0.193 349 E C 2.875 179.462 176.600 -0.021 0.000 0.985 349 E CA 3.017 59.399 56.400 -0.030 0.000 0.814 349 E CB -0.061 29.620 29.700 -0.032 0.000 0.752 349 E HN -0.643 7.695 8.360 -0.037 0.000 0.466 350 L N -1.678 119.534 121.223 -0.018 0.000 2.044 350 L HA -0.297 4.036 4.340 -0.011 0.000 0.205 350 L C 1.752 178.614 176.870 -0.013 0.000 1.075 350 L CA 2.940 57.773 54.840 -0.013 0.000 0.747 350 L CB 0.170 42.222 42.059 -0.012 0.000 0.903 350 L HN -0.625 7.477 8.230 -0.021 0.116 0.435 351 K N -2.179 118.212 120.400 -0.015 0.000 2.155 351 K HA -0.328 3.984 4.320 -0.012 0.000 0.203 351 K C 2.267 178.858 176.600 -0.015 0.000 1.052 351 K CA 2.963 59.241 56.287 -0.014 0.000 0.948 351 K CB -0.567 31.924 32.500 -0.016 0.000 0.728 351 K HN -0.533 7.706 8.250 -0.018 0.000 0.448 352 D N -0.243 120.146 120.400 -0.017 0.000 2.194 352 D HA -0.157 4.473 4.640 -0.016 0.000 0.204 352 D C 1.483 177.775 176.300 -0.013 0.000 0.964 352 D CA 2.560 56.550 54.000 -0.017 0.000 0.846 352 D CB 0.128 40.914 40.800 -0.022 0.000 0.962 352 D HN -0.235 8.101 8.370 -0.020 0.022 0.490 353 A N -1.535 121.278 122.820 -0.012 0.000 1.970 353 A HA -0.104 4.211 4.320 -0.007 0.000 0.216 353 A C 1.792 179.373 177.584 -0.006 0.000 1.170 353 A CA 2.141 54.173 52.037 -0.008 0.000 0.645 353 A CB -0.302 18.694 19.000 -0.007 0.000 0.816 353 A HN -0.516 7.532 8.150 -0.013 0.094 0.447 354 Q N -1.763 118.033 119.800 -0.007 0.000 2.172 354 Q HA -0.196 4.141 4.340 -0.005 0.000 0.200 354 Q C 1.745 177.742 176.000 -0.006 0.000 0.964 354 Q CA 1.801 57.600 55.803 -0.006 0.000 0.855 354 Q CB 0.301 29.035 28.738 -0.006 0.000 0.918 354 Q HN -0.243 8.002 8.270 -0.009 0.020 0.444 355 A N -2.266 120.550 122.820 -0.007 0.000 1.968 355 A HA -0.010 4.307 4.320 -0.006 0.000 0.217 355 A C -0.177 177.404 177.584 -0.005 0.000 1.169 355 A CA 0.732 52.765 52.037 -0.007 0.000 0.638 355 A CB 0.583 19.578 19.000 -0.009 0.000 0.812 355 A HN -0.326 7.799 8.150 -0.008 0.019 0.446 356 G N 0.000 108.797 108.800 -0.005 0.000 5.446 356 G HA2 0.000 nan 3.960 nan 0.000 0.244 356 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 356 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 356 G HN 0.000 8.176 8.290 -0.006 0.110 0.925