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_C 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 4.119 4.350 -0.384 0.000 0.291 326 E C 0.000 176.222 176.600 -0.630 0.000 1.382 326 E CA 0.000 56.117 56.400 -0.472 0.000 0.976 326 E CB 0.000 29.589 29.700 -0.184 0.000 0.812 327 Y N -1.005 118.829 120.300 -0.776 0.000 2.630 327 Y HA -0.351 3.993 4.550 -0.343 0.000 0.041 327 Y C -1.781 173.692 175.900 -0.713 0.000 1.819 327 Y CA 0.412 58.187 58.100 -0.542 0.000 1.325 327 Y CB -0.245 38.053 38.460 -0.269 0.000 1.976 327 Y HN -0.076 7.712 8.280 -0.821 0.000 0.273 328 F N 2.703 122.742 119.950 0.149 0.000 2.493 328 F HA 0.222 4.797 4.527 0.079 0.000 0.329 328 F C 0.004 175.853 175.800 0.081 0.000 1.126 328 F CA -0.797 57.251 58.000 0.081 0.000 0.937 328 F CB 1.526 40.541 39.000 0.025 0.000 1.146 328 F HN -0.092 8.258 8.300 0.083 0.000 0.442 329 T N 6.824 121.505 114.554 0.213 0.000 2.738 329 T HA 0.037 4.474 4.350 0.145 0.000 0.294 329 T C -0.523 174.257 174.700 0.134 0.000 0.914 329 T CA 0.443 62.630 62.100 0.145 0.000 1.052 329 T CB 0.091 69.016 68.868 0.094 0.000 0.897 329 T HN 0.272 8.632 8.240 0.199 0.000 0.522 330 L N 7.553 128.855 121.223 0.131 0.000 2.280 330 L HA 0.268 4.657 4.340 0.081 0.000 0.287 330 L C -0.904 176.038 176.870 0.120 0.000 1.023 330 L CA -0.354 54.545 54.840 0.100 0.000 0.819 330 L CB 1.513 43.609 42.059 0.061 0.000 1.212 330 L HN 0.306 8.624 8.230 0.146 0.000 0.420 331 Q N 5.816 125.676 119.800 0.099 0.000 2.452 331 Q HA 0.063 4.471 4.340 0.115 0.000 0.230 331 Q C -0.549 175.524 176.000 0.122 0.000 1.180 331 Q CA -0.418 55.446 55.803 0.102 0.000 0.914 331 Q CB -0.205 28.574 28.738 0.070 0.000 1.408 331 Q HN 0.337 8.655 8.270 0.079 0.000 0.520 332 I N 4.368 125.048 120.570 0.183 0.000 2.379 332 I HA -0.075 4.218 4.170 0.205 0.000 0.290 332 I C 0.190 176.397 176.117 0.150 0.000 1.063 332 I CA -0.629 60.806 61.300 0.224 0.000 1.351 332 I CB -0.395 37.842 38.000 0.394 0.000 1.410 332 I HN -0.142 8.197 8.210 0.216 0.000 0.505 333 R N 6.262 126.831 120.500 0.115 0.000 2.721 333 R HA 0.163 4.532 4.340 0.050 0.000 0.296 333 R C -0.461 175.876 176.300 0.062 0.000 1.174 333 R CA -0.340 55.801 56.100 0.068 0.000 1.129 333 R CB 0.170 30.501 30.300 0.052 0.000 1.316 333 R HN 0.126 8.470 8.270 0.124 0.000 0.571 334 G N -0.483 108.369 108.800 0.087 0.000 2.737 334 G HA2 0.245 4.244 3.960 0.065 0.000 0.290 334 G HA3 0.245 4.227 3.960 0.037 0.000 0.290 334 G C -0.893 174.042 174.900 0.059 0.000 1.482 334 G CA -0.664 44.472 45.100 0.061 0.000 1.017 334 G HN -0.401 7.867 8.290 0.129 0.100 0.529 335 R N 4.904 125.415 120.500 0.019 0.000 2.091 335 R HA -0.400 3.933 4.340 -0.012 0.000 0.238 335 R C 1.289 177.611 176.300 0.038 0.000 1.136 335 R CA 3.840 59.946 56.100 0.010 0.000 0.959 335 R CB 0.015 30.306 30.300 -0.015 0.000 0.856 335 R HN 0.591 8.866 8.270 0.008 0.000 0.437 336 E N -0.767 119.434 120.200 0.000 0.000 2.072 336 E HA -0.115 4.222 4.350 -0.022 0.000 0.190 336 E C 2.348 178.875 176.600 -0.121 0.000 0.982 336 E CA 2.742 59.120 56.400 -0.037 0.000 0.803 336 E CB -0.897 28.780 29.700 -0.040 0.000 0.755 336 E HN 0.335 8.693 8.360 -0.002 0.000 0.453 337 R N -0.708 119.708 120.500 -0.140 0.000 2.083 337 R HA -0.340 3.694 4.340 -0.510 0.000 0.237 337 R C 2.206 178.090 176.300 -0.694 0.000 1.137 337 R CA 3.381 59.248 56.100 -0.390 0.000 0.951 337 R CB -0.416 29.824 30.300 -0.101 0.000 0.851 337 R HN -0.028 8.208 8.270 -0.056 0.000 0.434 338 F N 0.161 119.925 119.950 -0.311 0.000 2.095 338 F HA -0.377 4.155 4.527 0.009 0.000 0.298 338 F C 1.386 177.076 175.800 -0.184 0.000 1.104 338 F CA 3.419 61.335 58.000 -0.139 0.000 1.232 338 F CB 0.059 39.060 39.000 0.001 0.000 0.987 338 F HN 0.227 8.593 8.300 0.110 0.000 0.475 339 E N -0.519 119.738 120.200 0.096 0.000 2.171 339 E HA -0.475 3.937 4.350 0.105 0.000 0.197 339 E C 2.512 179.002 176.600 -0.183 0.000 0.997 339 E CA 3.164 59.572 56.400 0.013 0.000 0.810 339 E CB -0.406 29.323 29.700 0.048 0.000 0.738 339 E HN -0.555 7.920 8.360 0.191 0.000 0.467 340 M N -0.400 118.991 119.600 -0.348 0.000 2.064 340 M HA -0.364 4.001 4.480 -0.192 0.000 0.260 340 M C 2.203 178.352 176.300 -0.252 0.000 1.073 340 M CA 4.291 59.380 55.300 -0.351 0.000 1.124 340 M CB 0.140 32.432 32.600 -0.514 0.000 1.326 340 M HN -0.449 7.458 8.290 -0.423 0.129 0.410 341 F N -2.683 117.185 119.950 -0.136 0.000 2.269 341 F HA -0.338 4.123 4.527 -0.110 0.000 0.301 341 F C 2.534 178.190 175.800 -0.240 0.000 1.082 341 F CA 1.959 59.857 58.000 -0.169 0.000 1.360 341 F CB -1.515 37.381 39.000 -0.174 0.000 1.041 341 F HN -0.325 7.223 8.300 -1.254 0.000 0.512 342 R N -1.046 119.294 120.500 -0.267 0.000 2.092 342 R HA -0.265 3.909 4.340 -0.276 0.000 0.231 342 R C 2.368 178.601 176.300 -0.111 0.000 1.119 342 R CA 2.531 58.455 56.100 -0.294 0.000 0.970 342 R CB -0.841 29.188 30.300 -0.452 0.000 0.864 342 R HN 0.502 8.328 8.270 -0.395 0.208 0.440 343 E N 0.019 120.168 120.200 -0.085 0.000 2.158 343 E HA -0.143 4.191 4.350 -0.027 0.000 0.191 343 E C 2.541 179.130 176.600 -0.017 0.000 0.982 343 E CA 2.660 59.037 56.400 -0.038 0.000 0.823 343 E CB 0.085 29.763 29.700 -0.037 0.000 0.766 343 E HN -0.444 7.744 8.360 -0.120 0.099 0.468 344 L N -0.691 120.531 121.223 -0.002 0.000 2.240 344 L HA -0.279 4.070 4.340 0.015 0.000 0.211 344 L C 2.180 179.060 176.870 0.016 0.000 1.106 344 L CA 2.688 57.542 54.840 0.024 0.000 0.793 344 L CB 0.026 42.128 42.059 0.072 0.000 0.927 344 L HN 0.395 8.531 8.230 -0.009 0.088 0.446 345 N N -0.887 117.817 118.700 0.007 0.000 2.207 345 N HA -0.238 4.503 4.740 0.002 0.000 0.182 345 N C 1.891 177.399 175.510 -0.002 0.000 1.020 345 N CA 2.965 56.015 53.050 -0.001 0.000 0.858 345 N CB -0.072 38.410 38.487 -0.010 0.000 0.991 345 N HN 0.102 8.365 8.380 -0.001 0.117 0.427 346 E N -0.306 119.891 120.200 -0.005 0.000 2.152 346 E HA -0.203 4.151 4.350 0.005 0.000 0.192 346 E C 1.899 178.501 176.600 0.002 0.000 0.983 346 E CA 2.656 59.056 56.400 0.001 0.000 0.818 346 E CB 0.054 29.755 29.700 0.002 0.000 0.758 346 E HN -0.492 7.859 8.360 -0.014 0.000 0.467 347 A N -0.846 121.975 122.820 0.001 0.000 1.970 347 A HA -0.081 4.240 4.320 0.002 0.000 0.216 347 A C 1.897 179.482 177.584 0.002 0.000 1.170 347 A CA 2.642 54.680 52.037 0.002 0.000 0.645 347 A CB -0.462 18.539 19.000 0.002 0.000 0.816 347 A HN -0.257 7.874 8.150 -0.001 0.018 0.447 348 L N -2.473 118.751 121.223 0.002 0.000 2.179 348 L HA -0.283 4.057 4.340 -0.000 0.000 0.208 348 L C 2.122 178.991 176.870 -0.002 0.000 1.096 348 L CA 2.371 57.211 54.840 -0.000 0.000 0.779 348 L CB -0.027 42.031 42.059 -0.001 0.000 0.922 348 L HN -0.356 7.788 8.230 0.002 0.088 0.443 349 E N -0.404 119.795 120.200 -0.001 0.000 2.152 349 E HA -0.229 4.119 4.350 -0.005 0.000 0.192 349 E C 2.387 178.987 176.600 0.000 0.000 0.983 349 E CA 2.498 58.897 56.400 -0.001 0.000 0.818 349 E CB -0.437 29.264 29.700 0.002 0.000 0.758 349 E HN -0.612 7.728 8.360 -0.000 0.020 0.467 350 L N -0.793 120.431 121.223 0.002 0.000 2.056 350 L HA -0.236 4.105 4.340 0.003 0.000 0.207 350 L C 1.817 178.687 176.870 0.001 0.000 1.078 350 L CA 2.781 57.622 54.840 0.002 0.000 0.749 350 L CB -0.677 41.383 42.059 0.003 0.000 0.901 350 L HN -0.668 7.542 8.230 0.002 0.021 0.433 351 K N -0.732 119.668 120.400 -0.000 0.000 2.147 351 K HA -0.380 3.939 4.320 -0.000 0.000 0.205 351 K C 2.232 178.831 176.600 -0.002 0.000 1.049 351 K CA 3.427 59.714 56.287 -0.001 0.000 0.936 351 K CB -0.432 32.067 32.500 -0.001 0.000 0.722 351 K HN -0.733 7.517 8.250 0.000 0.000 0.446 352 D N -1.837 118.562 120.400 -0.003 0.000 2.183 352 D HA -0.179 4.459 4.640 -0.005 0.000 0.203 352 D C 1.528 177.826 176.300 -0.003 0.000 0.969 352 D CA 3.114 57.111 54.000 -0.004 0.000 0.842 352 D CB -0.080 40.716 40.800 -0.007 0.000 0.957 352 D HN -0.582 7.668 8.370 -0.003 0.118 0.484 353 A N -1.164 121.655 122.820 -0.001 0.000 1.897 353 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 353 A C 1.630 179.214 177.584 0.000 0.000 1.181 353 A CA 2.447 54.484 52.037 -0.000 0.000 0.620 353 A CB -0.218 18.783 19.000 0.002 0.000 0.821 353 A HN -0.818 7.203 8.150 -0.001 0.128 0.443 354 Q N -2.273 117.527 119.800 0.000 0.000 2.212 354 Q HA -0.123 4.217 4.340 0.000 0.000 0.199 354 Q C 1.542 177.542 176.000 -0.001 0.000 0.950 354 Q CA 1.766 57.569 55.803 0.000 0.000 0.863 354 Q CB 0.173 28.912 28.738 0.000 0.000 0.944 354 Q HN -0.362 7.908 8.270 0.000 0.000 0.465 355 A N -1.527 121.292 122.820 -0.001 0.000 1.843 355 A HA 0.176 4.496 4.320 -0.001 0.000 0.213 355 A C -0.033 177.550 177.584 -0.002 0.000 1.239 355 A CA 0.335 52.371 52.037 -0.002 0.000 0.606 355 A CB 0.871 19.869 19.000 -0.002 0.000 0.903 355 A HN 0.178 8.222 8.150 -0.001 0.106 0.455 356 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 -0.003 0.000 0.502 356 G HN 0.000 8.202 8.290 -0.003 0.086 0.925