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 2f9j_1_P DATA FIRST_RESID 381 DATA SEQUENCE EQLQAWRWER EIDERNRPLS DEELDAMFPE GYKVL 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 381 E HA 0.000 nan 4.350 nan 0.000 0.291 381 E C 0.000 176.523 176.600 -0.129 0.000 1.382 381 E CA 0.000 56.321 56.400 -0.131 0.000 0.976 381 E CB 0.000 29.614 29.700 -0.144 0.000 0.812 382 Q N 1.036 120.793 119.800 -0.072 0.000 2.181 382 Q HA -0.052 4.288 4.340 0.000 0.000 0.205 382 Q C 1.818 177.799 176.000 -0.032 0.000 0.980 382 Q CA 1.369 57.145 55.803 -0.045 0.000 0.862 382 Q CB 0.136 28.846 28.738 -0.047 0.000 0.905 382 Q HN 0.571 nan 8.270 nan 0.000 0.429 383 L N -0.168 121.021 121.223 -0.057 0.000 2.307 383 L HA -0.083 4.257 4.340 0.000 0.000 0.211 383 L C 2.241 179.071 176.870 -0.066 0.000 1.099 383 L CA 0.504 55.343 54.840 -0.002 0.000 0.816 383 L CB -0.010 42.032 42.059 -0.027 0.000 0.952 383 L HN 0.299 nan 8.230 nan 0.000 0.455 384 Q N -0.479 119.154 119.800 -0.279 0.000 2.096 384 Q HA -0.081 4.259 4.340 0.000 0.000 0.197 384 Q C 2.202 177.618 176.000 -0.974 0.000 0.964 384 Q CA 1.401 56.782 55.803 -0.702 0.000 0.838 384 Q CB 0.042 28.281 28.738 -0.831 0.000 0.906 384 Q HN 0.540 nan 8.270 nan 0.000 0.444 385 A N 0.423 122.941 122.820 -0.504 0.000 1.841 385 A HA -0.135 4.185 4.320 0.000 0.000 0.214 385 A C 0.877 178.474 177.584 0.022 0.000 1.195 385 A CA 0.465 52.400 52.037 -0.170 0.000 0.611 385 A CB -0.975 18.027 19.000 0.003 0.000 0.835 385 A HN 0.454 nan 8.150 nan 0.000 0.443 386 W N -0.438 120.796 121.300 -0.109 0.000 2.170 386 W HA 0.335 4.995 4.660 -0.000 0.000 0.342 386 W C 1.280 177.732 176.519 -0.112 0.000 1.294 386 W CA 1.372 58.679 57.345 -0.063 0.000 1.246 386 W CB 0.429 29.852 29.460 -0.062 0.000 1.156 386 W HN 0.574 nan 8.180 nan 0.000 0.572 387 R N 1.776 121.908 120.500 -0.613 0.000 1.322 387 R HA -0.246 4.094 4.340 0.000 0.000 0.064 387 R C 1.598 177.791 176.300 -0.178 0.000 0.942 387 R CA 1.598 57.427 56.100 -0.451 0.000 1.964 387 R CB -2.023 28.157 30.300 -0.201 0.000 0.343 387 R HN 0.630 nan 8.270 nan 0.000 0.717 388 W N 1.352 122.564 121.300 -0.147 0.000 2.380 388 W HA 0.095 4.755 4.660 0.000 0.000 0.317 388 W C 2.041 178.473 176.519 -0.146 0.000 1.196 388 W CA 1.446 58.724 57.345 -0.111 0.000 1.307 388 W CB -1.167 28.263 29.460 -0.051 0.000 1.157 388 W HN 0.370 nan 8.180 nan 0.000 0.483 389 E N 0.157 120.421 120.200 0.107 0.000 2.108 389 E HA -0.288 4.062 4.350 0.000 0.000 0.203 389 E C 2.222 178.738 176.600 -0.140 0.000 1.022 389 E CA 2.410 58.803 56.400 -0.012 0.000 0.823 389 E CB -0.172 29.518 29.700 -0.016 0.000 0.744 389 E HN -0.071 nan 8.360 nan 0.000 0.456 390 R N 0.075 120.368 120.500 -0.346 0.000 2.115 390 R HA -0.060 4.280 4.340 0.000 0.000 0.226 390 R C 2.058 178.226 176.300 -0.220 0.000 1.100 390 R CA 1.110 56.970 56.100 -0.400 0.000 0.980 390 R CB -0.032 29.780 30.300 -0.813 0.000 0.875 390 R HN 0.063 nan 8.270 nan 0.000 0.445 391 E N 0.839 120.950 120.200 -0.147 0.000 2.028 391 E HA -0.140 4.210 4.350 0.000 0.000 0.191 391 E C 1.902 178.471 176.600 -0.052 0.000 0.988 391 E CA 1.560 57.917 56.400 -0.071 0.000 0.799 391 E CB -0.280 29.419 29.700 -0.001 0.000 0.755 391 E HN 0.543 nan 8.360 nan 0.000 0.447 392 I N -1.238 119.310 120.570 -0.036 0.000 2.423 392 I HA -0.218 3.952 4.170 0.000 0.000 0.254 392 I C 1.679 177.773 176.117 -0.037 0.000 1.151 392 I CA 1.894 63.174 61.300 -0.033 0.000 1.421 392 I CB -0.241 37.746 38.000 -0.022 0.000 1.079 392 I HN -0.122 nan 8.210 nan 0.000 0.431 393 D N 1.082 121.452 120.400 -0.050 0.000 2.213 393 D HA -0.095 4.545 4.640 0.000 0.000 0.205 393 D C 2.160 178.435 176.300 -0.041 0.000 0.961 393 D CA 0.850 54.824 54.000 -0.043 0.000 0.853 393 D CB 0.142 40.910 40.800 -0.053 0.000 0.967 393 D HN 0.455 nan 8.370 nan 0.000 0.496 394 E N -0.003 120.166 120.200 -0.051 0.000 2.106 394 E HA -0.064 4.286 4.350 0.000 0.000 0.192 394 E C 1.751 178.330 176.600 -0.036 0.000 0.984 394 E CA 0.496 56.870 56.400 -0.043 0.000 0.806 394 E CB 0.067 29.737 29.700 -0.050 0.000 0.750 394 E HN 0.201 nan 8.360 nan 0.000 0.458 395 R N 0.595 121.072 120.500 -0.037 0.000 2.323 395 R HA 0.014 4.354 4.340 0.000 0.000 0.198 395 R C 0.855 177.139 176.300 -0.027 0.000 0.988 395 R CA 0.352 56.432 56.100 -0.033 0.000 1.041 395 R CB 0.009 30.289 30.300 -0.034 0.000 0.926 395 R HN -0.011 nan 8.270 nan 0.000 0.476 396 N N 0.338 119.023 118.700 -0.025 0.000 2.291 396 N HA 0.052 4.792 4.740 0.000 0.000 0.244 396 N C -0.755 174.746 175.510 -0.014 0.000 1.216 396 N CA -0.119 52.920 53.050 -0.018 0.000 0.879 396 N CB 0.505 38.982 38.487 -0.017 0.000 1.167 396 N HN -0.100 nan 8.380 nan 0.000 0.515 397 R N 1.009 121.499 120.500 -0.017 0.000 2.490 397 R HA 0.311 4.651 4.340 0.000 0.000 0.280 397 R C -2.121 174.173 176.300 -0.011 0.000 1.077 397 R CA -1.328 54.764 56.100 -0.013 0.000 1.065 397 R CB -0.248 30.043 30.300 -0.016 0.000 1.003 397 R HN 0.130 nan 8.270 nan 0.000 0.470 398 P HA -0.008 nan 4.420 nan 0.000 0.266 398 P C -0.663 176.633 177.300 -0.006 0.000 1.186 398 P CA 0.354 63.452 63.100 -0.004 0.000 0.767 398 P CB 0.427 32.126 31.700 -0.001 0.000 0.820 399 L N 1.284 122.505 121.223 -0.004 0.000 2.362 399 L HA 0.387 4.727 4.340 0.000 0.000 0.275 399 L C 0.393 177.263 176.870 -0.001 0.000 0.998 399 L CA -0.678 54.158 54.840 -0.007 0.000 0.820 399 L CB 1.910 43.965 42.059 -0.008 0.000 1.270 399 L HN 0.361 nan 8.230 nan 0.000 0.415 400 S N -0.484 115.213 115.700 -0.004 0.000 2.584 400 S HA 0.181 4.651 4.470 0.000 0.000 0.273 400 S C 0.437 175.041 174.600 0.007 0.000 1.311 400 S CA -0.759 57.441 58.200 0.001 0.000 1.034 400 S CB 1.439 64.638 63.200 -0.002 0.000 0.939 400 S HN 0.601 nan 8.310 nan 0.000 0.513 401 D N 1.271 121.681 120.400 0.017 0.000 2.172 401 D HA -0.180 4.460 4.640 0.000 0.000 0.196 401 D C 1.734 178.049 176.300 0.024 0.000 0.999 401 D CA 1.700 55.718 54.000 0.029 0.000 0.856 401 D CB -0.240 40.578 40.800 0.029 0.000 0.934 401 D HN 0.881 nan 8.370 nan 0.000 0.453 402 E N 0.570 120.777 120.200 0.012 0.000 2.058 402 E HA -0.224 4.126 4.350 0.000 0.000 0.194 402 E C 1.887 178.480 176.600 -0.011 0.000 0.997 402 E CA 0.918 57.321 56.400 0.004 0.000 0.801 402 E CB 0.088 29.788 29.700 0.001 0.000 0.746 402 E HN 0.216 nan 8.360 nan 0.000 0.450 403 E N 0.285 120.472 120.200 -0.021 0.000 2.038 403 E HA -0.198 4.152 4.350 0.000 0.000 0.195 403 E C 2.255 178.808 176.600 -0.079 0.000 1.000 403 E CA 0.876 57.248 56.400 -0.046 0.000 0.803 403 E CB -0.162 29.513 29.700 -0.042 0.000 0.750 403 E HN 0.219 nan 8.360 nan 0.000 0.448 404 L N 1.866 123.056 121.223 -0.055 0.000 2.079 404 L HA -0.204 4.136 4.340 0.000 0.000 0.210 404 L C 1.996 178.823 176.870 -0.072 0.000 1.081 404 L CA 1.634 56.430 54.840 -0.073 0.000 0.752 404 L CB -0.806 41.298 42.059 0.075 0.000 0.896 404 L HN 0.100 nan 8.230 nan 0.000 0.433 405 D N -0.674 119.736 120.400 0.016 0.000 2.117 405 D HA -0.141 4.499 4.640 0.000 0.000 0.197 405 D C 2.025 178.327 176.300 0.003 0.000 0.987 405 D CA 1.492 55.532 54.000 0.066 0.000 0.829 405 D CB 0.177 41.011 40.800 0.057 0.000 0.961 405 D HN 0.361 nan 8.370 nan 0.000 0.460 406 A N 0.622 123.407 122.820 -0.058 0.000 2.172 406 A HA -0.087 4.233 4.320 0.000 0.000 0.216 406 A C 2.074 179.562 177.584 -0.161 0.000 1.154 406 A CA 0.702 52.693 52.037 -0.076 0.000 0.701 406 A CB -0.275 18.686 19.000 -0.066 0.000 0.789 406 A HN 0.119 nan 8.150 nan 0.000 0.465 407 M N -1.274 118.124 119.600 -0.336 0.000 2.349 407 M HA 0.159 4.639 4.480 0.000 0.000 0.266 407 M C -0.504 175.416 176.300 -0.633 0.000 1.076 407 M CA 0.820 55.750 55.300 -0.617 0.000 1.126 407 M CB -0.653 31.290 32.600 -1.094 0.000 1.392 407 M HN 0.322 nan 8.290 nan 0.000 0.440 408 F N 1.098 121.017 119.950 -0.052 0.000 2.508 408 F HA 0.505 5.032 4.527 0.000 0.000 0.325 408 F C -1.591 174.199 175.800 -0.017 0.000 1.090 408 F CA -3.025 54.926 58.000 -0.080 0.000 0.945 408 F CB -0.095 38.827 39.000 -0.130 0.000 1.156 408 F HN -0.040 nan 8.300 nan 0.000 0.463 409 P HA 0.175 nan 4.420 nan 0.000 0.275 409 P C -0.752 176.708 177.300 0.266 0.000 1.266 409 P CA -0.507 62.711 63.100 0.196 0.000 0.793 409 P CB 0.747 32.569 31.700 0.204 0.000 1.074 410 E N -0.927 119.389 120.200 0.193 0.000 2.428 410 E HA 0.340 4.690 4.350 0.000 0.000 0.257 410 E C 0.875 177.573 176.600 0.164 0.000 1.197 410 E CA -0.091 56.403 56.400 0.157 0.000 0.974 410 E CB -0.410 29.338 29.700 0.081 0.000 0.976 410 E HN 0.771 nan 8.360 nan 0.000 0.463 411 G N -0.082 108.748 108.800 0.051 0.000 2.157 411 G HA2 -0.270 3.690 3.960 0.000 0.000 0.239 411 G HA3 -0.270 3.690 3.960 0.000 0.000 0.239 411 G C -0.650 174.055 174.900 -0.325 0.000 0.982 411 G CA -0.053 44.966 45.100 -0.136 0.000 0.650 411 G HN 0.399 nan 8.290 nan 0.000 0.527 412 Y N 0.273 120.558 120.300 -0.026 0.000 2.393 412 Y HA 0.626 5.176 4.550 0.000 0.000 0.341 412 Y C 0.420 176.286 175.900 -0.057 0.000 0.988 412 Y CA -0.902 57.160 58.100 -0.062 0.000 1.078 412 Y CB 1.688 40.075 38.460 -0.121 0.000 1.203 412 Y HN 0.106 nan 8.280 nan 0.000 0.453 413 K N 2.835 123.276 120.400 0.069 0.000 2.206 413 K HA 0.570 4.890 4.320 0.000 0.000 0.264 413 K C -1.508 175.102 176.600 0.016 0.000 0.967 413 K CA -0.585 55.720 56.287 0.029 0.000 0.844 413 K CB 1.339 33.840 32.500 0.001 0.000 1.099 413 K HN 0.546 nan 8.250 nan 0.000 0.441 414 V N 6.007 125.925 119.914 0.007 0.000 2.439 414 V HA 0.105 4.225 4.120 0.000 0.000 0.271 414 V C 0.984 177.073 176.094 -0.008 0.000 1.040 414 V CA -0.426 61.867 62.300 -0.011 0.000 1.002 414 V CB 0.404 32.228 31.823 0.001 0.000 1.000 414 V HN 0.744 nan 8.190 nan 0.000 0.477 415 L N 0.000 121.214 121.223 -0.015 0.000 0.000 415 L HA 0.000 4.340 4.340 0.000 0.000 0.000 415 L CA 0.000 54.834 54.840 -0.011 0.000 0.000 415 L CB 0.000 42.051 42.059 -0.014 0.000 0.000 415 L HN 0.000 nan 8.230 nan 0.000 0.000