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 2j0z_17_A DATA FIRST_RESID 326 DATA SEQUENCE EYFTLQIRGR 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 4.232 4.350 -0.196 0.000 0.291 326 E C 0.000 175.999 176.600 -1.001 0.000 1.382 326 E CA 0.000 56.175 56.400 -0.375 0.000 0.976 326 E CB 0.000 29.581 29.700 -0.198 0.000 0.812 327 Y N 1.179 121.073 120.300 -0.677 0.000 2.550 327 Y HA -0.172 4.006 4.550 -0.619 0.000 0.343 327 Y C -0.286 175.130 175.900 -0.807 0.000 1.245 327 Y CA 0.970 58.687 58.100 -0.639 0.000 1.462 327 Y CB 0.734 39.036 38.460 -0.264 0.000 1.340 327 Y HN -0.038 8.238 8.280 -0.008 0.000 0.604 328 F N 2.859 122.877 119.950 0.113 0.000 2.676 328 F HA 0.212 4.782 4.527 0.070 0.000 0.371 328 F C -0.632 175.216 175.800 0.080 0.000 1.141 328 F CA -0.961 57.077 58.000 0.064 0.000 1.133 328 F CB 0.447 39.447 39.000 -0.001 0.000 1.376 328 F HN 0.200 8.434 8.300 -0.111 0.000 0.491 329 T N 6.686 121.372 114.554 0.221 0.000 2.743 329 T HA 0.004 4.463 4.350 0.181 0.000 0.290 329 T C -0.336 174.453 174.700 0.149 0.000 0.908 329 T CA 0.372 62.574 62.100 0.170 0.000 1.092 329 T CB 0.049 68.991 68.868 0.124 0.000 0.882 329 T HN 0.211 8.569 8.240 0.197 0.000 0.531 330 L N 7.585 128.894 121.223 0.145 0.000 2.255 330 L HA 0.239 4.636 4.340 0.096 0.000 0.289 330 L C -0.876 176.081 176.870 0.146 0.000 1.046 330 L CA -0.316 54.592 54.840 0.114 0.000 0.816 330 L CB 1.105 43.202 42.059 0.065 0.000 1.197 330 L HN 0.341 8.665 8.230 0.157 0.000 0.427 331 Q N 6.496 126.367 119.800 0.119 0.000 2.681 331 Q HA 0.063 4.491 4.340 0.146 0.000 0.222 331 Q C -0.520 175.554 176.000 0.124 0.000 1.258 331 Q CA -0.722 55.153 55.803 0.120 0.000 1.014 331 Q CB -0.438 28.348 28.738 0.080 0.000 1.384 331 Q HN 0.362 8.689 8.270 0.096 0.000 0.570 332 I N 2.794 123.475 120.570 0.184 0.000 2.575 332 I HA -0.077 4.184 4.170 0.151 0.000 0.285 332 I C 0.140 176.341 176.117 0.139 0.000 1.085 332 I CA 0.168 61.583 61.300 0.191 0.000 1.403 332 I CB 0.742 38.934 38.000 0.320 0.000 1.409 332 I HN -0.503 7.854 8.210 0.244 0.000 0.557 333 R N 4.169 124.733 120.500 0.106 0.000 2.721 333 R HA 0.090 4.461 4.340 0.050 0.000 0.296 333 R C -0.649 175.688 176.300 0.062 0.000 1.174 333 R CA -0.479 55.660 56.100 0.066 0.000 1.129 333 R CB -0.215 30.115 30.300 0.049 0.000 1.316 333 R HN 0.033 8.369 8.270 0.110 0.000 0.571 334 G N -0.344 108.510 108.800 0.090 0.000 2.730 334 G HA2 0.265 4.269 3.960 0.073 0.000 0.291 334 G HA3 0.265 4.250 3.960 0.041 0.000 0.291 334 G C -0.851 174.087 174.900 0.064 0.000 1.456 334 G CA -0.826 44.313 45.100 0.066 0.000 0.996 334 G HN -0.320 7.949 8.290 0.131 0.099 0.528 335 R N 6.408 126.922 120.500 0.023 0.000 2.083 335 R HA -0.407 3.927 4.340 -0.010 0.000 0.237 335 R C 0.916 177.238 176.300 0.037 0.000 1.137 335 R CA 3.647 59.753 56.100 0.011 0.000 0.951 335 R CB 0.188 30.478 30.300 -0.016 0.000 0.851 335 R HN 0.570 8.847 8.270 0.012 0.000 0.434 336 E N -1.992 118.208 120.200 0.000 0.000 2.072 336 E HA -0.230 4.108 4.350 -0.020 0.000 0.190 336 E C 1.981 178.509 176.600 -0.120 0.000 0.982 336 E CA 2.544 58.922 56.400 -0.036 0.000 0.803 336 E CB -1.081 28.596 29.700 -0.039 0.000 0.755 336 E HN 0.327 8.685 8.360 -0.002 0.000 0.453 337 R N -0.822 119.593 120.500 -0.142 0.000 2.083 337 R HA -0.283 3.746 4.340 -0.518 0.000 0.237 337 R C 2.261 178.125 176.300 -0.726 0.000 1.137 337 R CA 2.865 58.722 56.100 -0.405 0.000 0.951 337 R CB -0.381 29.852 30.300 -0.111 0.000 0.851 337 R HN -0.170 8.066 8.270 -0.057 0.000 0.434 338 F N 0.384 120.142 119.950 -0.321 0.000 2.095 338 F HA -0.405 4.131 4.527 0.015 0.000 0.298 338 F C 1.451 177.140 175.800 -0.185 0.000 1.104 338 F CA 3.553 61.468 58.000 -0.141 0.000 1.232 338 F CB 0.176 39.178 39.000 0.004 0.000 0.987 338 F HN 0.162 8.526 8.300 0.105 0.000 0.475 339 E N -1.305 118.958 120.200 0.106 0.000 2.171 339 E HA -0.493 3.928 4.350 0.118 0.000 0.197 339 E C 2.544 179.038 176.600 -0.176 0.000 0.997 339 E CA 3.196 59.609 56.400 0.021 0.000 0.810 339 E CB -0.532 29.198 29.700 0.051 0.000 0.738 339 E HN -0.536 7.941 8.360 0.196 0.000 0.467 340 M N -0.196 119.199 119.600 -0.342 0.000 2.064 340 M HA -0.343 4.023 4.480 -0.190 0.000 0.260 340 M C 2.182 178.332 176.300 -0.250 0.000 1.073 340 M CA 4.241 59.334 55.300 -0.346 0.000 1.124 340 M CB 0.155 32.453 32.600 -0.504 0.000 1.326 340 M HN -0.498 7.413 8.290 -0.418 0.128 0.410 341 F N -2.884 116.984 119.950 -0.137 0.000 2.250 341 F HA -0.345 4.113 4.527 -0.114 0.000 0.301 341 F C 2.460 178.116 175.800 -0.240 0.000 1.077 341 F CA 2.009 59.905 58.000 -0.173 0.000 1.348 341 F CB -1.563 37.327 39.000 -0.184 0.000 1.040 341 F HN -0.305 7.241 8.300 -1.257 0.000 0.509 342 R N -0.678 119.671 120.500 -0.251 0.000 2.092 342 R HA -0.299 3.878 4.340 -0.271 0.000 0.231 342 R C 2.463 178.702 176.300 -0.102 0.000 1.119 342 R CA 3.382 59.319 56.100 -0.270 0.000 0.970 342 R CB -0.541 29.537 30.300 -0.369 0.000 0.864 342 R HN 0.387 8.319 8.270 -0.371 0.115 0.440 343 E N -0.666 119.488 120.200 -0.077 0.000 2.158 343 E HA -0.160 4.175 4.350 -0.025 0.000 0.191 343 E C 2.640 179.231 176.600 -0.015 0.000 0.982 343 E CA 2.588 58.967 56.400 -0.035 0.000 0.823 343 E CB -0.121 29.558 29.700 -0.034 0.000 0.766 343 E HN -0.578 7.604 8.360 -0.108 0.113 0.468 344 L N -0.735 120.488 121.223 0.000 0.000 2.179 344 L HA -0.282 4.067 4.340 0.015 0.000 0.208 344 L C 2.012 178.889 176.870 0.011 0.000 1.096 344 L CA 2.995 57.849 54.840 0.022 0.000 0.779 344 L CB -0.040 42.061 42.059 0.069 0.000 0.922 344 L HN 0.175 8.315 8.230 -0.003 0.089 0.443 345 N N -0.914 117.787 118.700 0.001 0.000 2.171 345 N HA -0.277 4.460 4.740 -0.006 0.000 0.184 345 N C 2.035 177.540 175.510 -0.007 0.000 1.021 345 N CA 3.624 56.669 53.050 -0.008 0.000 0.854 345 N CB 0.238 38.712 38.487 -0.021 0.000 0.994 345 N HN 0.146 8.406 8.380 -0.004 0.118 0.426 346 E N 0.028 120.223 120.200 -0.009 0.000 2.152 346 E HA -0.226 4.125 4.350 0.001 0.000 0.192 346 E C 1.694 178.293 176.600 -0.000 0.000 0.983 346 E CA 2.732 59.131 56.400 -0.002 0.000 0.818 346 E CB 0.113 29.813 29.700 -0.000 0.000 0.758 346 E HN -0.539 7.812 8.360 -0.016 0.000 0.467 347 A N -1.030 121.790 122.820 -0.001 0.000 1.970 347 A HA -0.093 4.227 4.320 0.001 0.000 0.216 347 A C 1.974 179.558 177.584 -0.000 0.000 1.170 347 A CA 2.683 54.721 52.037 0.000 0.000 0.645 347 A CB -0.416 18.584 19.000 0.001 0.000 0.816 347 A HN -0.359 7.789 8.150 -0.003 0.000 0.447 348 L N -2.500 118.722 121.223 -0.001 0.000 2.217 348 L HA -0.323 4.015 4.340 -0.003 0.000 0.211 348 L C 2.182 179.049 176.870 -0.005 0.000 1.107 348 L CA 2.739 57.577 54.840 -0.003 0.000 0.783 348 L CB -0.003 42.053 42.059 -0.005 0.000 0.919 348 L HN -0.237 7.992 8.230 -0.001 0.000 0.442 349 E N -0.548 119.649 120.200 -0.004 0.000 2.208 349 E HA -0.289 4.057 4.350 -0.007 0.000 0.193 349 E C 2.516 179.115 176.600 -0.001 0.000 0.988 349 E CA 2.865 59.263 56.400 -0.004 0.000 0.828 349 E CB -0.192 29.507 29.700 -0.001 0.000 0.763 349 E HN -0.579 7.662 8.360 -0.003 0.117 0.478 350 L N -1.553 119.670 121.223 -0.000 0.000 2.044 350 L HA -0.210 4.131 4.340 0.002 0.000 0.205 350 L C 1.951 178.821 176.870 -0.000 0.000 1.075 350 L CA 2.761 57.601 54.840 0.001 0.000 0.747 350 L CB -0.502 41.558 42.059 0.002 0.000 0.903 350 L HN -0.645 7.464 8.230 -0.000 0.121 0.435 351 K N -2.714 117.685 120.400 -0.001 0.000 2.148 351 K HA -0.299 4.020 4.320 -0.001 0.000 0.204 351 K C 2.049 178.647 176.600 -0.003 0.000 1.050 351 K CA 2.951 59.237 56.287 -0.002 0.000 0.942 351 K CB -0.750 31.749 32.500 -0.002 0.000 0.724 351 K HN -0.756 7.493 8.250 -0.001 0.000 0.446 352 D N -0.404 119.993 120.400 -0.004 0.000 2.183 352 D HA -0.191 4.446 4.640 -0.005 0.000 0.203 352 D C 0.480 176.778 176.300 -0.004 0.000 0.969 352 D CA 2.541 56.538 54.000 -0.005 0.000 0.842 352 D CB 0.001 40.796 40.800 -0.008 0.000 0.957 352 D HN -0.453 7.892 8.370 -0.004 0.023 0.484 353 A N -3.357 119.462 122.820 -0.002 0.000 1.969 353 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 353 A C 1.546 179.130 177.584 -0.001 0.000 1.169 353 A CA 2.053 54.089 52.037 -0.001 0.000 0.635 353 A CB -0.031 18.970 19.000 0.001 0.000 0.810 353 A HN -0.652 7.376 8.150 -0.002 0.121 0.445 354 Q N -3.118 116.681 119.800 -0.001 0.000 2.250 354 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 354 Q C 0.429 176.428 176.000 -0.001 0.000 0.941 354 Q CA 0.943 56.745 55.803 -0.001 0.000 0.872 354 Q CB 1.189 29.927 28.738 -0.000 0.000 0.965 354 Q HN -0.515 7.638 8.270 -0.001 0.117 0.480 355 A N -0.111 122.707 122.820 -0.002 0.000 2.378 355 A HA 0.239 4.558 4.320 -0.002 0.000 0.293 355 A C -0.628 176.954 177.584 -0.003 0.000 1.250 355 A CA -0.599 51.437 52.037 -0.002 0.000 0.915 355 A CB 0.835 19.833 19.000 -0.003 0.000 1.402 355 A HN -0.227 7.922 8.150 -0.002 0.000 0.502 356 G N 0.000 108.798 108.800 -0.003 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 -0.004 0.000 0.502 356 G HN 0.000 8.288 8.290 -0.003 0.000 0.925