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 2wtt_1_O DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILXKLK ESLELXELVP QPLVDSYRQQ Q 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 353 D HA 0.000 nan 4.640 nan 0.000 0.175 353 D C 0.000 176.204 176.300 -0.159 0.000 2.045 353 D CA 0.000 53.917 54.000 -0.139 0.000 0.868 353 D CB 0.000 40.819 40.800 0.032 0.000 0.688 354 T N 1.193 115.614 114.554 -0.223 0.000 2.733 354 T HA 0.412 4.761 4.350 -0.002 0.000 0.294 354 T C -0.809 173.752 174.700 -0.232 0.000 0.956 354 T CA 0.036 62.063 62.100 -0.122 0.000 0.987 354 T CB 0.374 69.204 68.868 -0.063 0.000 0.920 354 T HN 0.002 nan 8.240 nan 0.000 0.470 355 Y N 1.092 121.392 120.300 0.001 0.000 2.419 355 Y HA 0.552 5.101 4.550 -0.002 0.000 0.328 355 Y C 0.601 176.502 175.900 0.000 0.000 1.162 355 Y CA -0.906 57.193 58.100 -0.001 0.000 1.174 355 Y CB 0.891 39.349 38.460 -0.004 0.000 1.228 355 Y HN 0.703 nan 8.280 nan 0.000 0.473 356 Y N 3.091 123.487 120.300 0.160 0.000 2.328 356 Y HA 0.741 5.290 4.550 -0.002 0.000 0.337 356 Y C -1.427 174.517 175.900 0.073 0.000 0.966 356 Y CA -1.425 56.728 58.100 0.089 0.000 1.136 356 Y CB 1.096 39.588 38.460 0.053 0.000 1.170 356 Y HN 0.788 nan 8.280 nan 0.000 0.470 357 L N 3.550 124.797 121.223 0.040 0.000 2.346 357 L HA 0.689 5.028 4.340 -0.002 0.000 0.274 357 L C -0.470 176.376 176.870 -0.041 0.000 1.007 357 L CA -0.810 54.026 54.840 -0.006 0.000 0.818 357 L CB 2.356 44.398 42.059 -0.029 0.000 1.284 357 L HN 0.901 nan 8.230 nan 0.000 0.424 358 Q N 3.568 123.332 119.800 -0.061 0.000 2.394 358 Q HA 0.695 5.035 4.340 -0.002 0.000 0.273 358 Q C -2.091 173.829 176.000 -0.133 0.000 1.089 358 Q CA -0.696 55.062 55.803 -0.075 0.000 0.812 358 Q CB 2.808 31.534 28.738 -0.020 0.000 1.353 358 Q HN 0.605 nan 8.270 nan 0.000 0.438 359 V N 1.192 120.995 119.914 -0.185 0.000 2.775 359 V HA 0.716 4.835 4.120 -0.002 0.000 0.295 359 V C -1.500 174.516 176.094 -0.131 0.000 1.226 359 V CA -0.027 62.147 62.300 -0.210 0.000 0.934 359 V CB 1.578 33.186 31.823 -0.359 0.000 1.056 359 V HN 0.983 nan 8.190 nan 0.000 0.436 360 R N 3.631 124.105 120.500 -0.042 0.000 2.357 360 R HA 0.830 5.169 4.340 -0.002 0.000 0.296 360 R C 0.704 177.022 176.300 0.030 0.000 1.052 360 R CA 0.155 56.269 56.100 0.024 0.000 0.988 360 R CB 0.813 31.127 30.300 0.022 0.000 1.025 360 R HN 2.763 nan 8.270 nan 0.000 0.469 361 G N -0.344 108.510 108.800 0.089 0.000 3.353 361 G HA2 0.408 4.368 3.960 -0.002 0.000 0.682 361 G HA3 0.408 4.368 3.960 -0.002 0.000 0.682 361 G C 0.637 175.635 174.900 0.163 0.000 1.192 361 G CA 0.504 45.657 45.100 0.088 0.000 1.111 361 G HN 1.491 nan 8.290 nan 0.000 0.493 362 R N 1.825 122.421 120.500 0.160 0.000 2.070 362 R HA -0.034 4.305 4.340 -0.002 0.000 0.233 362 R C 2.487 178.888 176.300 0.169 0.000 1.137 362 R CA 2.807 59.018 56.100 0.185 0.000 0.945 362 R CB -1.303 29.045 30.300 0.080 0.000 0.845 362 R HN 1.274 nan 8.270 nan 0.000 0.430 363 E N 0.785 121.044 120.200 0.098 0.000 2.130 363 E HA -0.238 4.111 4.350 -0.002 0.000 0.196 363 E C 1.567 178.216 176.600 0.082 0.000 0.998 363 E CA 1.418 57.863 56.400 0.075 0.000 0.806 363 E CB -0.290 29.437 29.700 0.045 0.000 0.738 363 E HN 0.561 nan 8.360 nan 0.000 0.459 364 N N 0.186 118.930 118.700 0.074 0.000 2.223 364 N HA -0.110 4.629 4.740 -0.002 0.000 0.185 364 N C 1.495 177.018 175.510 0.022 0.000 1.016 364 N CA 1.045 54.109 53.050 0.023 0.000 0.863 364 N CB -0.502 37.972 38.487 -0.021 0.000 0.983 364 N HN 0.220 nan 8.380 nan 0.000 0.429 365 F N 1.842 121.793 119.950 0.002 0.000 1.997 365 F HA -0.179 4.347 4.527 -0.001 0.000 0.296 365 F C 2.448 178.249 175.800 0.002 0.000 1.160 365 F CA 1.435 59.436 58.000 0.002 0.000 1.176 365 F CB -0.260 38.741 39.000 0.003 0.000 0.964 365 F HN -0.000 nan 8.300 nan 0.000 0.484 366 E N 0.255 120.607 120.200 0.254 0.000 2.169 366 E HA -0.277 4.072 4.350 -0.002 0.000 0.202 366 E C 2.082 178.735 176.600 0.088 0.000 1.016 366 E CA 1.931 58.411 56.400 0.133 0.000 0.817 366 E CB -0.307 29.442 29.700 0.082 0.000 0.736 366 E HN 0.464 nan 8.360 nan 0.000 0.462 367 I N 0.513 121.125 120.570 0.070 0.000 2.193 367 I HA -0.179 3.990 4.170 -0.002 0.000 0.240 367 I C 1.357 177.490 176.117 0.026 0.000 1.084 367 I CA 0.300 61.622 61.300 0.037 0.000 1.365 367 I CB -0.206 37.807 38.000 0.022 0.000 1.064 367 I HN 0.025 nan 8.210 nan 0.000 0.410 371 L N 1.193 122.424 121.223 0.014 0.000 2.202 371 L HA 0.143 4.483 4.340 -0.002 0.000 0.205 371 L C 2.948 179.821 176.870 0.005 0.000 1.083 371 L CA 1.721 56.563 54.840 0.005 0.000 0.790 371 L CB -0.571 41.487 42.059 -0.001 0.000 0.942 371 L HN 0.383 nan 8.230 nan 0.000 0.452 372 K N 1.012 121.418 120.400 0.011 0.000 1.978 372 K HA -0.276 4.044 4.320 -0.002 0.000 0.214 372 K C 1.910 178.519 176.600 0.014 0.000 1.049 372 K CA 2.031 58.326 56.287 0.014 0.000 0.939 372 K CB -1.286 31.229 32.500 0.026 0.000 0.721 372 K HN 0.500 nan 8.250 nan 0.000 0.441 373 E N 0.174 120.385 120.200 0.018 0.000 2.147 373 E HA -0.243 4.106 4.350 -0.002 0.000 0.199 373 E C 2.299 178.902 176.600 0.004 0.000 1.005 373 E CA 1.732 58.139 56.400 0.013 0.000 0.810 373 E CB -0.275 29.434 29.700 0.015 0.000 0.736 373 E HN 0.532 nan 8.360 nan 0.000 0.460 374 S N -0.337 115.364 115.700 0.002 0.000 2.368 374 S HA -0.102 4.367 4.470 -0.002 0.000 0.225 374 S C 1.945 176.538 174.600 -0.011 0.000 1.030 374 S CA 1.218 59.414 58.200 -0.007 0.000 0.999 374 S CB -0.129 63.068 63.200 -0.006 0.000 0.844 374 S HN 0.361 nan 8.310 nan 0.000 0.459 375 L N 0.240 121.459 121.223 -0.006 0.000 2.202 375 L HA 0.126 4.465 4.340 -0.002 0.000 0.205 375 L C 2.548 179.416 176.870 -0.004 0.000 1.083 375 L CA 0.822 55.658 54.840 -0.007 0.000 0.790 375 L CB -0.372 41.684 42.059 -0.005 0.000 0.942 375 L HN 0.281 nan 8.230 nan 0.000 0.452 376 E N 0.098 120.299 120.200 0.002 0.000 2.014 376 E HA -0.080 4.269 4.350 -0.002 0.000 0.190 376 E C 0.779 177.379 176.600 -0.000 0.000 0.980 376 E CA 0.170 56.573 56.400 0.005 0.000 0.807 376 E CB 0.026 29.733 29.700 0.012 0.000 0.770 376 E HN 0.073 nan 8.360 nan 0.000 0.451 380 L N 1.474 122.690 121.223 -0.011 0.000 2.552 380 L HA 0.169 4.509 4.340 -0.002 0.000 0.227 380 L C 0.952 177.814 176.870 -0.013 0.000 1.146 380 L CA 0.329 55.163 54.840 -0.010 0.000 0.858 380 L CB -0.380 41.673 42.059 -0.010 0.000 0.969 380 L HN -0.191 nan 8.230 nan 0.000 0.451 381 V N 1.876 121.779 119.914 -0.019 0.000 2.479 381 V HA 0.117 4.236 4.120 -0.002 0.000 0.281 381 V C -1.784 174.304 176.094 -0.010 0.000 1.031 381 V CA -1.165 61.121 62.300 -0.022 0.000 1.038 381 V CB 0.053 31.851 31.823 -0.042 0.000 0.981 381 V HN 0.078 nan 8.190 nan 0.000 0.478 382 P HA 0.073 nan 4.420 nan 0.000 0.265 382 P C 0.598 177.903 177.300 0.009 0.000 1.193 382 P CA -0.062 63.040 63.100 0.003 0.000 0.765 382 P CB 0.596 32.298 31.700 0.004 0.000 0.823 383 Q N 5.788 125.595 119.800 0.011 0.000 2.133 383 Q HA -0.181 4.158 4.340 -0.002 0.000 0.208 383 Q C -0.839 175.175 176.000 0.023 0.000 0.991 383 Q CA 2.610 58.423 55.803 0.017 0.000 0.867 383 Q CB -1.820 26.927 28.738 0.015 0.000 0.911 383 Q HN 0.417 nan 8.270 nan 0.000 0.417 384 P HA -0.131 nan 4.420 nan 0.000 0.218 384 P C 0.935 178.254 177.300 0.032 0.000 1.149 384 P CA 0.675 63.788 63.100 0.023 0.000 0.817 384 P CB 0.026 31.736 31.700 0.017 0.000 0.785 385 L N -0.475 120.766 121.223 0.030 0.000 1.961 385 L HA -0.119 4.220 4.340 -0.002 0.000 0.209 385 L C 2.369 179.281 176.870 0.070 0.000 1.075 385 L CA 1.735 56.598 54.840 0.038 0.000 0.749 385 L CB -1.513 40.555 42.059 0.015 0.000 0.890 385 L HN -0.181 nan 8.230 nan 0.000 0.433 386 V N 0.217 120.165 119.914 0.058 0.000 2.231 386 V HA -0.402 3.717 4.120 -0.002 0.000 0.250 386 V C 2.295 178.470 176.094 0.136 0.000 1.058 386 V CA 2.173 64.533 62.300 0.100 0.000 1.022 386 V CB -0.889 30.970 31.823 0.060 0.000 0.640 386 V HN 0.428 nan 8.190 nan 0.000 0.445 387 D N -0.113 120.334 120.400 0.079 0.000 2.192 387 D HA -0.204 4.436 4.640 -0.002 0.000 0.189 387 D C 2.382 178.716 176.300 0.057 0.000 1.007 387 D CA 2.130 56.165 54.000 0.058 0.000 0.859 387 D CB -0.341 40.481 40.800 0.036 0.000 0.936 387 D HN 0.379 nan 8.370 nan 0.000 0.447 388 S N -1.614 114.124 115.700 0.064 0.000 2.461 388 S HA -0.064 4.405 4.470 -0.002 0.000 0.228 388 S C 1.488 176.125 174.600 0.061 0.000 1.005 388 S CA 0.046 58.274 58.200 0.047 0.000 0.942 388 S CB -0.160 63.065 63.200 0.042 0.000 0.776 388 S HN 0.351 nan 8.310 nan 0.000 0.514 389 Y N 2.862 123.162 120.300 0.001 0.000 2.036 389 Y HA -0.187 4.363 4.550 -0.001 0.000 0.273 389 Y C 2.188 178.088 175.900 0.000 0.000 1.135 389 Y CA 1.761 59.861 58.100 0.000 0.000 1.106 389 Y CB -0.590 37.870 38.460 0.001 0.000 0.976 389 Y HN 0.047 nan 8.280 nan 0.000 0.483 390 R N -0.062 120.336 120.500 -0.169 0.000 2.133 390 R HA -0.251 4.088 4.340 -0.002 0.000 0.247 390 R C 2.435 178.608 176.300 -0.211 0.000 1.151 390 R CA 1.728 57.678 56.100 -0.249 0.000 0.971 390 R CB -0.456 29.845 30.300 0.000 0.000 0.866 390 R HN 0.506 nan 8.270 nan 0.000 0.447 391 Q N 0.994 120.724 119.800 -0.117 0.000 2.172 391 Q HA -0.146 4.193 4.340 -0.002 0.000 0.200 391 Q C 1.501 177.437 176.000 -0.107 0.000 0.964 391 Q CA 1.461 57.214 55.803 -0.083 0.000 0.855 391 Q CB 0.159 28.875 28.738 -0.036 0.000 0.918 391 Q HN 0.458 nan 8.270 nan 0.000 0.444 392 Q N -0.072 119.644 119.800 -0.140 0.000 2.515 392 Q HA -0.038 4.301 4.340 -0.002 0.000 0.212 392 Q C 0.176 176.076 176.000 -0.168 0.000 0.970 392 Q CA 0.122 55.851 55.803 -0.124 0.000 0.941 392 Q CB 0.438 29.127 28.738 -0.082 0.000 0.998 392 Q HN 0.309 nan 8.270 nan 0.000 0.518 393 Q N 0.000 119.659 119.800 -0.235 0.000 0.000 393 Q HA 0.000 4.339 4.340 -0.002 0.000 0.000 393 Q CA 0.000 55.677 55.803 -0.209 0.000 0.000 393 Q CB 0.000 28.574 28.738 -0.273 0.000 0.000 393 Q HN 0.000 nan 8.270 nan 0.000 0.000