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_D 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 4.229 4.350 -0.201 0.000 0.291 326 E C 0.000 176.195 176.600 -0.675 0.000 1.382 326 E CA 0.000 56.175 56.400 -0.375 0.000 0.976 326 E CB 0.000 29.613 29.700 -0.145 0.000 0.812 327 Y N -0.941 119.005 120.300 -0.589 0.000 2.630 327 Y HA -0.322 4.144 4.550 -0.140 0.000 0.041 327 Y C -1.287 174.163 175.900 -0.748 0.000 1.819 327 Y CA 0.510 58.354 58.100 -0.427 0.000 1.325 327 Y CB -0.137 38.172 38.460 -0.253 0.000 1.976 327 Y HN 0.047 8.040 8.280 -0.478 0.000 0.273 328 F N 3.485 123.525 119.950 0.150 0.000 2.646 328 F HA 0.184 4.759 4.527 0.080 0.000 0.364 328 F C -0.477 175.368 175.800 0.074 0.000 1.137 328 F CA -0.881 57.167 58.000 0.081 0.000 1.085 328 F CB 0.823 39.840 39.000 0.029 0.000 1.331 328 F HN -0.065 8.439 8.300 0.340 0.000 0.472 329 T N 6.208 120.869 114.554 0.179 0.000 2.759 329 T HA -0.185 4.249 4.350 0.140 0.000 0.273 329 T C -0.414 174.362 174.700 0.127 0.000 0.938 329 T CA 0.685 62.864 62.100 0.131 0.000 1.197 329 T CB -0.125 68.788 68.868 0.076 0.000 0.887 329 T HN 0.188 8.502 8.240 0.122 0.000 0.540 330 L N 7.117 128.415 121.223 0.124 0.000 2.287 330 L HA 0.269 4.660 4.340 0.084 0.000 0.287 330 L C -0.710 176.225 176.870 0.109 0.000 1.022 330 L CA -0.175 54.721 54.840 0.095 0.000 0.814 330 L CB 1.767 43.859 42.059 0.055 0.000 1.217 330 L HN 0.110 8.421 8.230 0.135 0.000 0.420 331 Q N 6.271 126.129 119.800 0.096 0.000 2.681 331 Q HA 0.133 4.550 4.340 0.129 0.000 0.222 331 Q C -0.587 175.490 176.000 0.127 0.000 1.258 331 Q CA -0.557 55.311 55.803 0.108 0.000 1.014 331 Q CB -0.592 28.191 28.738 0.076 0.000 1.384 331 Q HN 0.348 8.665 8.270 0.078 0.000 0.570 332 I N 2.669 123.357 120.570 0.196 0.000 2.519 332 I HA -0.072 4.214 4.170 0.193 0.000 0.287 332 I C -0.201 176.055 176.117 0.232 0.000 1.047 332 I CA 0.185 61.635 61.300 0.250 0.000 1.381 332 I CB 0.590 38.835 38.000 0.408 0.000 1.417 332 I HN -0.319 8.029 8.210 0.230 0.000 0.540 333 R N 4.638 125.250 120.500 0.186 0.000 2.730 333 R HA 0.161 4.554 4.340 0.088 0.000 0.228 333 R C -0.757 175.616 176.300 0.122 0.000 1.312 333 R CA -1.019 55.152 56.100 0.118 0.000 1.093 333 R CB 1.420 31.767 30.300 0.078 0.000 1.583 333 R HN -0.005 8.379 8.270 0.191 0.000 0.535 334 G N -0.798 108.039 108.800 0.061 0.000 3.284 334 G HA2 -0.208 3.782 3.960 0.049 0.000 0.665 334 G HA3 -0.208 3.764 3.960 0.020 0.000 0.665 334 G C -0.011 174.917 174.900 0.047 0.000 0.894 334 G CA -0.279 44.847 45.100 0.043 0.000 0.838 334 G HN -0.020 8.294 8.290 0.039 0.000 0.501 335 R N 2.604 123.108 120.500 0.007 0.000 2.120 335 R HA -0.342 3.985 4.340 -0.023 0.000 0.234 335 R C 1.308 177.639 176.300 0.052 0.000 1.123 335 R CA 2.716 58.820 56.100 0.007 0.000 0.975 335 R CB -0.047 30.238 30.300 -0.025 0.000 0.866 335 R HN 0.519 8.786 8.270 -0.006 0.000 0.446 336 E N -0.689 119.516 120.200 0.008 0.000 2.016 336 E HA -0.248 4.089 4.350 -0.022 0.000 0.190 336 E C 2.224 178.753 176.600 -0.117 0.000 0.985 336 E CA 3.322 59.702 56.400 -0.033 0.000 0.802 336 E CB -0.671 29.006 29.700 -0.037 0.000 0.762 336 E HN 0.458 8.795 8.360 0.003 0.024 0.448 337 R N -0.722 119.694 120.500 -0.140 0.000 2.091 337 R HA -0.289 3.743 4.340 -0.513 0.000 0.238 337 R C 2.472 178.352 176.300 -0.700 0.000 1.136 337 R CA 3.008 58.872 56.100 -0.394 0.000 0.959 337 R CB -0.363 29.874 30.300 -0.105 0.000 0.856 337 R HN -0.069 8.167 8.270 -0.057 0.000 0.437 338 F N -0.243 119.515 119.950 -0.319 0.000 2.102 338 F HA -0.341 4.169 4.527 -0.030 0.000 0.298 338 F C 1.411 177.094 175.800 -0.194 0.000 1.105 338 F CA 3.459 61.365 58.000 -0.157 0.000 1.239 338 F CB 0.040 39.032 39.000 -0.013 0.000 0.991 338 F HN -0.035 8.318 8.300 0.100 0.007 0.474 339 E N -0.416 119.813 120.200 0.049 0.000 2.160 339 E HA -0.468 3.911 4.350 0.048 0.000 0.195 339 E C 2.419 178.891 176.600 -0.213 0.000 0.991 339 E CA 3.318 59.702 56.400 -0.027 0.000 0.810 339 E CB -0.430 29.288 29.700 0.031 0.000 0.742 339 E HN -0.463 7.920 8.360 0.158 0.072 0.466 340 M N 0.308 119.688 119.600 -0.368 0.000 2.064 340 M HA -0.353 4.008 4.480 -0.199 0.000 0.260 340 M C 1.856 178.004 176.300 -0.254 0.000 1.073 340 M CA 4.327 59.412 55.300 -0.358 0.000 1.124 340 M CB 0.255 32.546 32.600 -0.514 0.000 1.326 340 M HN -0.528 7.377 8.290 -0.443 0.120 0.410 341 F N -3.087 116.773 119.950 -0.149 0.000 2.269 341 F HA -0.446 4.007 4.527 -0.123 0.000 0.301 341 F C 2.360 178.001 175.800 -0.265 0.000 1.082 341 F CA 2.431 60.323 58.000 -0.181 0.000 1.360 341 F CB -0.564 38.332 39.000 -0.173 0.000 1.041 341 F HN -0.404 7.140 8.300 -1.261 0.000 0.512 342 R N -0.801 119.505 120.500 -0.323 0.000 2.115 342 R HA -0.270 3.863 4.340 -0.345 0.000 0.226 342 R C 2.346 178.553 176.300 -0.155 0.000 1.100 342 R CA 3.046 58.917 56.100 -0.381 0.000 0.980 342 R CB -0.651 29.249 30.300 -0.668 0.000 0.875 342 R HN 0.656 8.442 8.270 -0.456 0.211 0.445 343 E N -0.257 119.873 120.200 -0.117 0.000 2.170 343 E HA -0.148 4.176 4.350 -0.043 0.000 0.191 343 E C 2.618 179.200 176.600 -0.031 0.000 0.981 343 E CA 2.632 58.998 56.400 -0.057 0.000 0.830 343 E CB 0.139 29.809 29.700 -0.051 0.000 0.775 343 E HN -0.307 7.840 8.360 -0.155 0.120 0.470 344 L N -1.108 120.105 121.223 -0.017 0.000 2.240 344 L HA -0.253 4.089 4.340 0.004 0.000 0.211 344 L C 1.890 178.762 176.870 0.003 0.000 1.106 344 L CA 2.495 57.342 54.840 0.011 0.000 0.793 344 L CB 0.015 42.108 42.059 0.056 0.000 0.927 344 L HN 0.413 8.441 8.230 -0.025 0.187 0.446 345 N N -0.928 117.768 118.700 -0.007 0.000 2.250 345 N HA -0.241 4.495 4.740 -0.007 0.000 0.181 345 N C 1.735 177.239 175.510 -0.010 0.000 1.017 345 N CA 3.369 56.413 53.050 -0.011 0.000 0.866 345 N CB 0.276 38.751 38.487 -0.020 0.000 0.985 345 N HN 0.067 8.316 8.380 -0.017 0.120 0.429 346 E N 0.327 120.517 120.200 -0.016 0.000 2.158 346 E HA -0.190 4.160 4.350 0.000 0.000 0.191 346 E C 1.268 177.866 176.600 -0.003 0.000 0.982 346 E CA 2.402 58.798 56.400 -0.006 0.000 0.823 346 E CB 0.054 29.751 29.700 -0.006 0.000 0.766 346 E HN -0.512 7.832 8.360 -0.028 0.000 0.468 347 A N -0.907 121.910 122.820 -0.006 0.000 1.970 347 A HA -0.095 4.223 4.320 -0.002 0.000 0.216 347 A C 2.006 179.588 177.584 -0.003 0.000 1.170 347 A CA 2.611 54.646 52.037 -0.004 0.000 0.645 347 A CB -0.468 18.529 19.000 -0.005 0.000 0.816 347 A HN -0.334 7.790 8.150 -0.010 0.021 0.447 348 L N -2.180 119.040 121.223 -0.005 0.000 2.179 348 L HA -0.282 4.055 4.340 -0.006 0.000 0.208 348 L C 1.787 178.653 176.870 -0.006 0.000 1.096 348 L CA 2.827 57.663 54.840 -0.006 0.000 0.779 348 L CB 0.117 42.171 42.059 -0.009 0.000 0.922 348 L HN -0.491 7.736 8.230 -0.005 0.000 0.443 349 E N -0.508 119.690 120.200 -0.004 0.000 2.216 349 E HA -0.250 4.097 4.350 -0.005 0.000 0.192 349 E C 2.342 178.942 176.600 -0.000 0.000 0.988 349 E CA 2.791 59.190 56.400 -0.002 0.000 0.834 349 E CB 0.231 29.932 29.700 0.002 0.000 0.772 349 E HN -0.650 7.708 8.360 -0.004 0.000 0.479 350 L N -0.920 120.303 121.223 0.001 0.000 2.131 350 L HA -0.166 4.176 4.340 0.003 0.000 0.206 350 L C 1.630 178.500 176.870 0.000 0.000 1.087 350 L CA 2.298 57.139 54.840 0.002 0.000 0.767 350 L CB -0.324 41.737 42.059 0.002 0.000 0.917 350 L HN -0.605 7.501 8.230 -0.000 0.124 0.441 351 K N -2.571 117.828 120.400 -0.002 0.000 2.148 351 K HA -0.351 3.969 4.320 -0.002 0.000 0.204 351 K C 0.737 177.335 176.600 -0.003 0.000 1.050 351 K CA 2.798 59.084 56.287 -0.002 0.000 0.942 351 K CB -0.560 31.937 32.500 -0.004 0.000 0.724 351 K HN -0.753 7.496 8.250 -0.002 0.000 0.446 352 D N -1.696 118.701 120.400 -0.004 0.000 2.183 352 D HA -0.129 4.507 4.640 -0.005 0.000 0.203 352 D C 2.264 178.563 176.300 -0.003 0.000 0.969 352 D CA 2.459 56.456 54.000 -0.005 0.000 0.842 352 D CB 0.324 41.119 40.800 -0.007 0.000 0.957 352 D HN -0.753 7.594 8.370 -0.004 0.020 0.484 353 A N -1.108 121.712 122.820 -0.001 0.000 1.969 353 A HA -0.054 4.266 4.320 0.001 0.000 0.218 353 A C 1.066 178.651 177.584 0.001 0.000 1.169 353 A CA 2.247 54.284 52.037 0.001 0.000 0.635 353 A CB -0.086 18.916 19.000 0.003 0.000 0.810 353 A HN -0.692 7.337 8.150 -0.001 0.121 0.445 354 Q N -3.716 116.084 119.800 0.000 0.000 2.165 354 Q HA 0.147 4.488 4.340 0.001 0.000 0.245 354 Q C -0.901 175.099 176.000 -0.001 0.000 0.841 354 Q CA -1.486 54.317 55.803 0.000 0.000 1.078 354 Q CB 0.331 29.069 28.738 0.001 0.000 1.169 354 Q HN -0.633 7.518 8.270 -0.000 0.119 0.475 355 A N 1.019 123.838 122.820 -0.002 0.000 2.990 355 A HA 0.126 4.445 4.320 -0.002 0.000 0.282 355 A C -0.069 177.514 177.584 -0.002 0.000 1.688 355 A CA -0.228 51.807 52.037 -0.002 0.000 1.391 355 A CB -1.036 17.962 19.000 -0.004 0.000 1.112 355 A HN -0.740 7.244 8.150 -0.002 0.165 0.588 356 G N 0.000 108.799 108.800 -0.002 0.000 5.446 356 G HA2 0.000 nan 3.960 nan 0.000 0.244 356 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 356 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 356 G HN 0.000 8.257 8.290 -0.001 0.032 0.925