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_H DATA FIRST_RESID 354 DATA SEQUENCE TYYLQVRGRE NFEILXKLKE SLELXELVPQ PLVDSYRQQQ QLLQR 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 354 T HA 0.000 nan 4.350 nan 0.000 0.228 354 T C 0.000 174.477 174.700 -0.371 0.000 1.109 354 T CA 0.000 61.956 62.100 -0.240 0.000 1.349 354 T CB 0.000 68.748 68.868 -0.200 0.000 0.612 355 Y N 1.769 121.986 120.300 -0.139 0.000 2.387 355 Y HA 0.700 5.251 4.550 0.001 0.000 0.336 355 Y C -0.223 175.585 175.900 -0.154 0.000 1.067 355 Y CA -0.997 57.065 58.100 -0.063 0.000 1.114 355 Y CB 1.107 39.556 38.460 -0.019 0.000 1.208 355 Y HN 0.553 nan 8.280 nan 0.000 0.458 356 Y N 3.245 123.638 120.300 0.156 0.000 2.387 356 Y HA 0.666 5.216 4.550 0.001 0.000 0.336 356 Y C -0.210 175.752 175.900 0.103 0.000 1.067 356 Y CA -0.993 57.170 58.100 0.105 0.000 1.114 356 Y CB 1.490 39.988 38.460 0.064 0.000 1.208 356 Y HN 0.477 nan 8.280 nan 0.000 0.458 357 L N -0.608 120.758 121.223 0.239 0.000 2.359 357 L HA 1.054 5.394 4.340 0.001 0.000 0.256 357 L C -0.823 176.142 176.870 0.157 0.000 1.026 357 L CA -1.231 53.710 54.840 0.168 0.000 0.828 357 L CB 1.430 43.557 42.059 0.113 0.000 1.406 357 L HN 0.491 nan 8.230 nan 0.000 0.413 358 Q N 0.759 120.627 119.800 0.113 0.000 2.306 358 Q HA 0.830 5.171 4.340 0.001 0.000 0.265 358 Q C -1.105 174.947 176.000 0.086 0.000 1.022 358 Q CA -0.654 55.203 55.803 0.089 0.000 0.853 358 Q CB 2.269 31.039 28.738 0.053 0.000 1.327 358 Q HN 0.645 nan 8.270 nan 0.000 0.449 359 V N 0.218 120.185 119.914 0.088 0.000 2.760 359 V HA 0.920 5.040 4.120 0.001 0.000 0.309 359 V C 0.153 176.283 176.094 0.061 0.000 1.077 359 V CA -0.652 61.706 62.300 0.098 0.000 0.910 359 V CB 1.432 33.365 31.823 0.183 0.000 1.008 359 V HN 1.230 nan 8.190 nan 0.000 0.424 360 R N 1.824 122.355 120.500 0.051 0.000 2.202 360 R HA 0.790 5.130 4.340 0.001 0.000 0.334 360 R C 0.552 176.879 176.300 0.045 0.000 1.036 360 R CA 0.175 56.294 56.100 0.032 0.000 0.878 360 R CB 0.643 30.957 30.300 0.023 0.000 1.067 360 R HN 2.497 nan 8.270 nan 0.000 0.457 361 G N 1.039 109.861 108.800 0.036 0.000 2.770 361 G HA2 -0.115 3.846 3.960 0.001 0.000 0.686 361 G HA3 -0.115 3.846 3.960 0.001 0.000 0.686 361 G C 0.421 175.375 174.900 0.091 0.000 1.180 361 G CA 0.101 45.230 45.100 0.048 0.000 0.767 361 G HN 0.926 nan 8.290 nan 0.000 0.646 362 R N 0.708 121.255 120.500 0.079 0.000 2.073 362 R HA -0.006 4.335 4.340 0.001 0.000 0.229 362 R C 2.269 178.661 176.300 0.154 0.000 1.120 362 R CA 1.870 58.048 56.100 0.130 0.000 0.967 362 R CB -0.237 30.111 30.300 0.081 0.000 0.862 362 R HN 0.749 nan 8.270 nan 0.000 0.436 363 E N 0.366 120.621 120.200 0.092 0.000 2.049 363 E HA -0.242 4.109 4.350 0.001 0.000 0.198 363 E C 1.356 177.998 176.600 0.070 0.000 1.007 363 E CA 1.785 58.225 56.400 0.068 0.000 0.809 363 E CB -0.057 29.669 29.700 0.043 0.000 0.749 363 E HN 0.365 nan 8.360 nan 0.000 0.450 364 N N -0.073 118.676 118.700 0.082 0.000 2.223 364 N HA -0.151 4.590 4.740 0.001 0.000 0.185 364 N C 1.540 177.114 175.510 0.107 0.000 1.016 364 N CA 0.965 54.061 53.050 0.076 0.000 0.863 364 N CB -0.505 38.025 38.487 0.072 0.000 0.983 364 N HN 0.251 nan 8.380 nan 0.000 0.429 365 F N 2.256 122.212 119.950 0.009 0.000 2.113 365 F HA -0.059 4.469 4.527 0.000 0.000 0.297 365 F C 2.101 177.906 175.800 0.009 0.000 1.103 365 F CA 1.337 59.344 58.000 0.011 0.000 1.248 365 F CB -0.230 38.778 39.000 0.014 0.000 0.999 365 F HN -0.010 nan 8.300 nan 0.000 0.475 366 E N 0.587 120.727 120.200 -0.100 0.000 2.058 366 E HA -0.248 4.103 4.350 0.001 0.000 0.194 366 E C 2.432 178.926 176.600 -0.176 0.000 0.997 366 E CA 1.883 58.168 56.400 -0.192 0.000 0.801 366 E CB -0.434 29.251 29.700 -0.025 0.000 0.746 366 E HN 0.497 nan 8.360 nan 0.000 0.450 367 I N 1.313 121.828 120.570 -0.091 0.000 2.118 367 I HA -0.250 3.920 4.170 0.001 0.000 0.241 367 I C 1.631 177.688 176.117 -0.101 0.000 1.070 367 I CA 0.794 62.051 61.300 -0.072 0.000 1.327 367 I CB -0.204 37.779 38.000 -0.029 0.000 1.034 367 I HN 0.018 nan 8.210 nan 0.000 0.405 371 L N 1.925 123.097 121.223 -0.085 0.000 2.072 371 L HA -0.006 4.335 4.340 0.001 0.000 0.205 371 L C 2.397 179.229 176.870 -0.064 0.000 1.079 371 L CA 1.196 55.997 54.840 -0.065 0.000 0.752 371 L CB -0.285 41.741 42.059 -0.054 0.000 0.906 371 L HN 0.147 nan 8.230 nan 0.000 0.436 372 K N 1.021 121.375 120.400 -0.076 0.000 2.063 372 K HA -0.280 4.040 4.320 0.001 0.000 0.208 372 K C 1.901 178.465 176.600 -0.061 0.000 1.048 372 K CA 2.030 58.278 56.287 -0.066 0.000 0.928 372 K CB -0.089 32.367 32.500 -0.074 0.000 0.713 372 K HN 0.374 nan 8.250 nan 0.000 0.442 373 E N 0.615 120.773 120.200 -0.070 0.000 2.058 373 E HA -0.178 4.173 4.350 0.001 0.000 0.194 373 E C 1.923 178.491 176.600 -0.053 0.000 0.997 373 E CA 2.001 58.365 56.400 -0.059 0.000 0.801 373 E CB -0.106 29.556 29.700 -0.064 0.000 0.746 373 E HN 0.479 nan 8.360 nan 0.000 0.450 374 S N 0.459 116.125 115.700 -0.056 0.000 2.383 374 S HA -0.127 4.343 4.470 0.001 0.000 0.227 374 S C 2.121 176.688 174.600 -0.054 0.000 1.026 374 S CA 0.965 59.132 58.200 -0.056 0.000 0.981 374 S CB -0.557 62.609 63.200 -0.056 0.000 0.818 374 S HN 0.316 nan 8.310 nan 0.000 0.472 375 L N 1.119 122.312 121.223 -0.049 0.000 2.093 375 L HA -0.022 4.318 4.340 0.001 0.000 0.208 375 L C 2.925 179.771 176.870 -0.039 0.000 1.085 375 L CA 1.526 56.341 54.840 -0.043 0.000 0.755 375 L CB -0.567 41.469 42.059 -0.038 0.000 0.904 375 L HN 0.396 nan 8.230 nan 0.000 0.435 376 E N -0.062 120.115 120.200 -0.039 0.000 2.112 376 E HA -0.021 4.329 4.350 0.001 0.000 0.190 376 E C 1.010 177.590 176.600 -0.034 0.000 0.979 376 E CA 0.267 56.647 56.400 -0.033 0.000 0.814 376 E CB 0.144 29.824 29.700 -0.032 0.000 0.762 376 E HN 0.366 nan 8.360 nan 0.000 0.460 380 L N 1.645 122.851 121.223 -0.027 0.000 2.552 380 L HA 0.123 4.464 4.340 0.001 0.000 0.227 380 L C 0.753 177.609 176.870 -0.025 0.000 1.146 380 L CA 0.484 55.310 54.840 -0.023 0.000 0.858 380 L CB 0.146 42.191 42.059 -0.024 0.000 0.969 380 L HN -0.147 nan 8.230 nan 0.000 0.451 381 V N 1.134 121.029 119.914 -0.032 0.000 2.488 381 V HA 0.170 4.290 4.120 0.001 0.000 0.277 381 V C -1.864 174.217 176.094 -0.021 0.000 1.046 381 V CA -1.475 60.805 62.300 -0.033 0.000 0.986 381 V CB 0.444 32.234 31.823 -0.054 0.000 0.989 381 V HN 0.057 nan 8.190 nan 0.000 0.475 382 P HA 0.099 nan 4.420 nan 0.000 0.268 382 P C 0.504 177.804 177.300 -0.001 0.000 1.205 382 P CA -0.143 62.953 63.100 -0.006 0.000 0.771 382 P CB 0.632 32.330 31.700 -0.003 0.000 0.858 383 Q N 5.152 124.953 119.800 0.002 0.000 2.135 383 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 383 Q C -0.899 175.111 176.000 0.016 0.000 0.981 383 Q CA 2.419 58.227 55.803 0.008 0.000 0.856 383 Q CB -1.770 26.973 28.738 0.007 0.000 0.902 383 Q HN 0.388 nan 8.270 nan 0.000 0.425 384 P HA -0.110 nan 4.420 nan 0.000 0.218 384 P C 0.742 178.059 177.300 0.028 0.000 1.149 384 P CA 1.096 64.208 63.100 0.019 0.000 0.817 384 P CB -0.053 31.655 31.700 0.013 0.000 0.785 385 L N -1.623 119.615 121.223 0.025 0.000 2.109 385 L HA -0.100 4.241 4.340 0.001 0.000 0.207 385 L C 2.334 179.242 176.870 0.064 0.000 1.086 385 L CA 1.071 55.933 54.840 0.037 0.000 0.760 385 L CB -1.191 40.878 42.059 0.016 0.000 0.910 385 L HN -0.143 nan 8.230 nan 0.000 0.437 386 V N 0.201 120.141 119.914 0.044 0.000 2.255 386 V HA -0.301 3.820 4.120 0.001 0.000 0.247 386 V C 2.169 178.335 176.094 0.120 0.000 1.051 386 V CA 2.061 64.403 62.300 0.069 0.000 1.018 386 V CB -0.547 31.294 31.823 0.030 0.000 0.641 386 V HN 0.424 nan 8.190 nan 0.000 0.445 387 D N -0.350 120.093 120.400 0.072 0.000 2.149 387 D HA -0.165 4.476 4.640 0.001 0.000 0.198 387 D C 2.380 178.717 176.300 0.061 0.000 0.990 387 D CA 1.826 55.861 54.000 0.058 0.000 0.839 387 D CB -0.326 40.495 40.800 0.034 0.000 0.948 387 D HN 0.429 nan 8.370 nan 0.000 0.460 388 S N -0.916 114.826 115.700 0.071 0.000 2.371 388 S HA -0.175 4.295 4.470 0.001 0.000 0.224 388 S C 1.991 176.634 174.600 0.072 0.000 1.029 388 S CA 0.457 58.691 58.200 0.057 0.000 0.978 388 S CB -0.433 62.799 63.200 0.052 0.000 0.833 388 S HN 0.354 nan 8.310 nan 0.000 0.466 389 Y N 1.943 122.240 120.300 -0.004 0.000 2.256 389 Y HA -0.062 4.489 4.550 0.001 0.000 0.288 389 Y C 2.223 178.120 175.900 -0.005 0.000 1.155 389 Y CA 1.762 59.859 58.100 -0.005 0.000 1.203 389 Y CB -0.167 38.290 38.460 -0.005 0.000 0.980 389 Y HN 0.187 nan 8.280 nan 0.000 0.530 390 R N -0.287 120.206 120.500 -0.013 0.000 2.075 390 R HA -0.115 4.226 4.340 0.001 0.000 0.226 390 R C 2.389 178.617 176.300 -0.120 0.000 1.114 390 R CA 1.269 57.311 56.100 -0.098 0.000 0.972 390 R CB -0.196 30.124 30.300 0.033 0.000 0.869 390 R HN 0.424 nan 8.270 nan 0.000 0.437 391 Q N 0.257 120.018 119.800 -0.064 0.000 2.096 391 Q HA -0.277 4.063 4.340 0.001 0.000 0.208 391 Q C 2.431 178.375 176.000 -0.094 0.000 0.993 391 Q CA 2.482 58.249 55.803 -0.059 0.000 0.862 391 Q CB -0.682 28.038 28.738 -0.031 0.000 0.915 391 Q HN 0.544 nan 8.270 nan 0.000 0.416 392 Q N 1.200 120.925 119.800 -0.126 0.000 2.170 392 Q HA -0.150 4.190 4.340 0.001 0.000 0.203 392 Q C 1.900 177.785 176.000 -0.192 0.000 0.976 392 Q CA 1.401 57.120 55.803 -0.140 0.000 0.858 392 Q CB -0.546 28.115 28.738 -0.130 0.000 0.907 392 Q HN 0.351 nan 8.270 nan 0.000 0.433 393 Q N 0.124 119.744 119.800 -0.300 0.000 2.226 393 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 393 Q C 1.983 177.896 176.000 -0.146 0.000 0.975 393 Q CA 1.503 57.141 55.803 -0.276 0.000 0.866 393 Q CB -0.056 28.462 28.738 -0.367 0.000 0.915 393 Q HN 0.882 nan 8.270 nan 0.000 0.440 394 Q N -0.205 119.526 119.800 -0.115 0.000 2.437 394 Q HA -0.016 4.325 4.340 0.001 0.000 0.210 394 Q C 1.602 177.567 176.000 -0.059 0.000 0.972 394 Q CA 0.529 56.288 55.803 -0.072 0.000 0.903 394 Q CB 0.123 28.827 28.738 -0.056 0.000 0.967 394 Q HN 0.354 nan 8.270 nan 0.000 0.486 395 L N -0.387 120.797 121.223 -0.066 0.000 2.585 395 L HA 0.086 4.426 4.340 0.001 0.000 0.226 395 L C 1.531 178.373 176.870 -0.047 0.000 1.113 395 L CA 0.269 55.079 54.840 -0.050 0.000 0.876 395 L CB 0.172 42.203 42.059 -0.046 0.000 1.072 395 L HN 0.228 nan 8.230 nan 0.000 0.468 396 L N -1.127 120.062 121.223 -0.058 0.000 2.577 396 L HA 0.170 4.510 4.340 0.001 0.000 0.225 396 L C 0.644 177.492 176.870 -0.038 0.000 1.053 396 L CA 0.112 54.923 54.840 -0.048 0.000 0.866 396 L CB 0.273 42.295 42.059 -0.061 0.000 1.132 396 L HN 0.232 nan 8.230 nan 0.000 0.486 397 Q N -0.007 119.768 119.800 -0.041 0.000 2.565 397 Q HA 0.464 4.805 4.340 0.001 0.000 0.294 397 Q C -1.074 174.908 176.000 -0.029 0.000 1.005 397 Q CA -0.827 54.958 55.803 -0.029 0.000 0.771 397 Q CB 2.317 31.041 28.738 -0.023 0.000 1.486 397 Q HN 0.028 nan 8.270 nan 0.000 0.422 398 R N 0.000 120.487 120.500 -0.021 0.000 2.786 398 R HA 0.000 4.340 4.340 0.001 0.000 0.208 398 R CA 0.000 56.088 56.100 -0.019 0.000 0.921 398 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535