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_B DATA FIRST_RESID 352 DATA SEQUENCE EDTYYLQVRG RENFEILXKL KESLELXELV PQPLVDSYRQ QQQ 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 352 E HA 0.000 nan 4.350 nan 0.000 0.291 352 E C 0.000 176.513 176.600 -0.145 0.000 1.382 352 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 352 E CB 0.000 29.670 29.700 -0.051 0.000 0.812 353 D N 0.013 120.289 120.400 -0.207 0.000 2.772 353 D HA -0.145 4.497 4.640 0.002 0.000 0.233 353 D C -1.136 174.943 176.300 -0.369 0.000 1.143 353 D CA 1.653 55.543 54.000 -0.184 0.000 0.700 353 D CB -0.691 40.111 40.800 0.005 0.000 1.076 353 D HN 0.355 nan 8.370 nan 0.000 0.430 354 T N 0.208 114.319 114.554 -0.737 0.000 2.876 354 T HA 0.705 5.056 4.350 0.002 0.000 0.289 354 T C -0.899 173.265 174.700 -0.894 0.000 1.014 354 T CA -0.415 61.349 62.100 -0.561 0.000 0.986 354 T CB 1.211 69.912 68.868 -0.280 0.000 1.021 354 T HN 0.070 nan 8.240 nan 0.000 0.458 355 Y N 0.472 120.637 120.300 -0.225 0.000 2.571 355 Y HA 0.561 5.112 4.550 0.001 0.000 0.341 355 Y C -1.196 174.470 175.900 -0.389 0.000 1.076 355 Y CA -1.295 56.704 58.100 -0.168 0.000 1.029 355 Y CB 1.440 39.861 38.460 -0.065 0.000 1.308 355 Y HN 0.544 nan 8.280 nan 0.000 0.461 356 Y N 2.231 122.634 120.300 0.172 0.000 2.352 356 Y HA 0.637 5.188 4.550 0.002 0.000 0.339 356 Y C -0.568 175.393 175.900 0.101 0.000 0.992 356 Y CA -0.800 57.365 58.100 0.109 0.000 1.100 356 Y CB 1.776 40.277 38.460 0.067 0.000 1.192 356 Y HN 0.459 nan 8.280 nan 0.000 0.458 357 L N 3.602 124.944 121.223 0.197 0.000 2.365 357 L HA 0.538 4.879 4.340 0.002 0.000 0.273 357 L C -1.138 175.824 176.870 0.153 0.000 1.000 357 L CA -0.585 54.340 54.840 0.142 0.000 0.819 357 L CB 1.752 43.870 42.059 0.099 0.000 1.284 357 L HN 0.642 nan 8.230 nan 0.000 0.418 358 Q N 2.979 122.847 119.800 0.113 0.000 2.309 358 Q HA 0.613 4.954 4.340 0.002 0.000 0.264 358 Q C -1.571 174.476 176.000 0.079 0.000 1.008 358 Q CA -0.556 55.299 55.803 0.087 0.000 0.853 358 Q CB 3.282 32.054 28.738 0.057 0.000 1.314 358 Q HN 0.448 nan 8.270 nan 0.000 0.448 359 V N 1.152 121.112 119.914 0.076 0.000 2.808 359 V HA 0.409 4.531 4.120 0.002 0.000 0.308 359 V C -1.146 174.978 176.094 0.050 0.000 1.099 359 V CA -0.534 61.816 62.300 0.082 0.000 0.920 359 V CB 2.154 34.062 31.823 0.140 0.000 1.014 359 V HN 0.638 nan 8.190 nan 0.000 0.425 360 R N 4.023 124.546 120.500 0.039 0.000 2.265 360 R HA 0.725 5.066 4.340 0.002 0.000 0.314 360 R C 0.202 176.525 176.300 0.039 0.000 1.053 360 R CA 0.526 56.641 56.100 0.024 0.000 0.931 360 R CB 0.370 30.680 30.300 0.018 0.000 1.024 360 R HN 2.680 nan 8.270 nan 0.000 0.457 361 G N 3.005 111.825 108.800 0.033 0.000 3.233 361 G HA2 -0.141 3.821 3.960 0.002 0.000 0.686 361 G HA3 -0.141 3.821 3.960 0.002 0.000 0.686 361 G C 0.122 175.074 174.900 0.087 0.000 1.153 361 G CA 0.015 45.144 45.100 0.048 0.000 0.853 361 G HN 0.754 nan 8.290 nan 0.000 0.582 362 R N 1.229 121.777 120.500 0.079 0.000 2.070 362 R HA -0.046 4.295 4.340 0.002 0.000 0.233 362 R C 2.301 178.697 176.300 0.160 0.000 1.137 362 R CA 2.561 58.739 56.100 0.129 0.000 0.945 362 R CB -0.468 29.884 30.300 0.085 0.000 0.845 362 R HN 0.768 nan 8.270 nan 0.000 0.430 363 E N -0.290 119.967 120.200 0.094 0.000 2.118 363 E HA -0.219 4.132 4.350 0.002 0.000 0.195 363 E C 1.289 177.929 176.600 0.067 0.000 0.992 363 E CA 1.409 57.849 56.400 0.067 0.000 0.804 363 E CB -0.100 29.625 29.700 0.042 0.000 0.741 363 E HN 0.381 nan 8.360 nan 0.000 0.458 364 N N 0.220 118.970 118.700 0.084 0.000 2.120 364 N HA -0.168 4.573 4.740 0.002 0.000 0.188 364 N C 1.648 177.226 175.510 0.113 0.000 1.024 364 N CA 1.020 54.118 53.050 0.080 0.000 0.852 364 N CB -0.609 37.925 38.487 0.079 0.000 1.003 364 N HN 0.209 nan 8.380 nan 0.000 0.424 365 F N 2.525 122.480 119.950 0.009 0.000 2.095 365 F HA -0.154 4.374 4.527 0.002 0.000 0.298 365 F C 2.170 177.975 175.800 0.008 0.000 1.104 365 F CA 1.513 59.519 58.000 0.011 0.000 1.232 365 F CB -0.370 38.638 39.000 0.013 0.000 0.987 365 F HN 0.057 nan 8.300 nan 0.000 0.475 366 E N 0.353 120.507 120.200 -0.077 0.000 2.085 366 E HA -0.239 4.112 4.350 0.002 0.000 0.194 366 E C 2.354 178.853 176.600 -0.170 0.000 0.994 366 E CA 1.898 58.193 56.400 -0.175 0.000 0.801 366 E CB -0.364 29.322 29.700 -0.023 0.000 0.743 366 E HN 0.508 nan 8.360 nan 0.000 0.453 367 I N 1.310 121.825 120.570 -0.091 0.000 2.179 367 I HA -0.202 3.969 4.170 0.002 0.000 0.242 367 I C 1.631 177.687 176.117 -0.102 0.000 1.088 367 I CA 0.541 61.796 61.300 -0.074 0.000 1.357 367 I CB -0.325 37.656 38.000 -0.032 0.000 1.051 367 I HN 0.007 nan 8.210 nan 0.000 0.409 371 L N 1.793 122.969 121.223 -0.078 0.000 2.156 371 L HA 0.102 4.443 4.340 0.002 0.000 0.208 371 L C 2.346 179.181 176.870 -0.059 0.000 1.095 371 L CA 1.457 56.261 54.840 -0.060 0.000 0.770 371 L CB -0.306 41.723 42.059 -0.049 0.000 0.914 371 L HN 0.225 nan 8.230 nan 0.000 0.439 372 K N 0.827 121.184 120.400 -0.071 0.000 2.032 372 K HA -0.283 4.038 4.320 0.002 0.000 0.209 372 K C 2.064 178.630 176.600 -0.056 0.000 1.048 372 K CA 1.958 58.208 56.287 -0.062 0.000 0.927 372 K CB -0.056 32.400 32.500 -0.073 0.000 0.712 372 K HN 0.296 nan 8.250 nan 0.000 0.441 373 E N 0.332 120.493 120.200 -0.065 0.000 2.058 373 E HA -0.212 4.139 4.350 0.002 0.000 0.194 373 E C 1.894 178.465 176.600 -0.049 0.000 0.997 373 E CA 1.938 58.305 56.400 -0.055 0.000 0.801 373 E CB -0.119 29.545 29.700 -0.059 0.000 0.746 373 E HN 0.476 nan 8.360 nan 0.000 0.450 374 S N 0.221 115.889 115.700 -0.052 0.000 2.387 374 S HA -0.091 4.380 4.470 0.002 0.000 0.226 374 S C 2.121 176.690 174.600 -0.051 0.000 1.026 374 S CA 0.761 58.929 58.200 -0.053 0.000 0.972 374 S CB -0.468 62.700 63.200 -0.054 0.000 0.814 374 S HN 0.308 nan 8.310 nan 0.000 0.477 375 L N 1.136 122.332 121.223 -0.045 0.000 2.093 375 L HA -0.015 4.326 4.340 0.002 0.000 0.208 375 L C 2.911 179.760 176.870 -0.034 0.000 1.085 375 L CA 1.542 56.359 54.840 -0.038 0.000 0.755 375 L CB -0.527 41.512 42.059 -0.034 0.000 0.904 375 L HN 0.387 nan 8.230 nan 0.000 0.435 376 E N -0.120 120.060 120.200 -0.034 0.000 2.107 376 E HA -0.048 4.303 4.350 0.002 0.000 0.191 376 E C 0.962 177.545 176.600 -0.029 0.000 0.982 376 E CA 0.293 56.677 56.400 -0.027 0.000 0.809 376 E CB 0.113 29.797 29.700 -0.027 0.000 0.756 376 E HN 0.359 nan 8.360 nan 0.000 0.459 380 L N 1.119 122.328 121.223 -0.023 0.000 2.591 380 L HA 0.304 4.645 4.340 0.002 0.000 0.228 380 L C 0.268 177.124 176.870 -0.023 0.000 1.133 380 L CA 0.330 55.158 54.840 -0.021 0.000 0.880 380 L CB 1.225 43.271 42.059 -0.023 0.000 1.033 380 L HN 0.206 nan 8.230 nan 0.000 0.450 381 V N 1.141 121.038 119.914 -0.028 0.000 2.364 381 V HA 0.246 4.367 4.120 0.002 0.000 0.272 381 V C -1.948 174.134 176.094 -0.019 0.000 1.036 381 V CA -1.574 60.708 62.300 -0.031 0.000 0.880 381 V CB 0.833 32.626 31.823 -0.051 0.000 0.991 381 V HN 0.040 nan 8.190 nan 0.000 0.460 382 P HA 0.068 nan 4.420 nan 0.000 0.265 382 P C 0.644 177.945 177.300 0.001 0.000 1.193 382 P CA 0.006 63.104 63.100 -0.004 0.000 0.765 382 P CB 0.656 32.355 31.700 -0.002 0.000 0.823 383 Q N 5.963 125.766 119.800 0.004 0.000 2.152 383 Q HA -0.167 4.174 4.340 0.002 0.000 0.206 383 Q C -0.907 175.104 176.000 0.019 0.000 0.985 383 Q CA 2.491 58.300 55.803 0.011 0.000 0.863 383 Q CB -1.745 26.999 28.738 0.010 0.000 0.904 383 Q HN 0.384 nan 8.270 nan 0.000 0.422 384 P HA -0.196 nan 4.420 nan 0.000 0.213 384 P C 1.043 178.362 177.300 0.032 0.000 1.170 384 P CA 1.436 64.548 63.100 0.021 0.000 0.902 384 P CB -0.216 31.493 31.700 0.015 0.000 0.789 385 L N -1.273 119.967 121.223 0.028 0.000 2.081 385 L HA -0.174 4.167 4.340 0.002 0.000 0.212 385 L C 2.400 179.313 176.870 0.071 0.000 1.080 385 L CA 1.294 56.159 54.840 0.041 0.000 0.754 385 L CB -1.169 40.902 42.059 0.020 0.000 0.893 385 L HN -0.113 nan 8.230 nan 0.000 0.433 386 V N -0.179 119.765 119.914 0.051 0.000 2.490 386 V HA -0.266 3.855 4.120 0.002 0.000 0.250 386 V C 1.955 178.128 176.094 0.133 0.000 1.061 386 V CA 1.884 64.228 62.300 0.073 0.000 1.064 386 V CB -0.408 31.436 31.823 0.035 0.000 0.670 386 V HN 0.453 nan 8.190 nan 0.000 0.461 387 D N -1.098 119.354 120.400 0.086 0.000 2.216 387 D HA -0.055 4.586 4.640 0.002 0.000 0.208 387 D C 2.320 178.657 176.300 0.061 0.000 0.960 387 D CA 1.366 55.406 54.000 0.068 0.000 0.861 387 D CB -0.215 40.608 40.800 0.038 0.000 0.985 387 D HN 0.383 nan 8.370 nan 0.000 0.493 388 S N -0.511 115.228 115.700 0.066 0.000 2.419 388 S HA -0.208 4.263 4.470 0.002 0.000 0.233 388 S C 1.952 176.596 174.600 0.072 0.000 1.016 388 S CA 0.719 58.951 58.200 0.053 0.000 0.974 388 S CB -0.247 62.983 63.200 0.050 0.000 0.786 388 S HN 0.344 nan 8.310 nan 0.000 0.492 389 Y N 1.607 121.905 120.300 -0.004 0.000 2.206 389 Y HA 0.166 4.716 4.550 0.001 0.000 0.292 389 Y C 2.348 178.245 175.900 -0.004 0.000 1.123 389 Y CA 1.453 59.550 58.100 -0.004 0.000 1.142 389 Y CB -0.410 38.047 38.460 -0.005 0.000 1.006 389 Y HN 0.127 nan 8.280 nan 0.000 0.518 390 R N 0.265 120.760 120.500 -0.009 0.000 2.152 390 R HA -0.201 4.140 4.340 0.002 0.000 0.232 390 R C 2.575 178.787 176.300 -0.146 0.000 1.117 390 R CA 1.393 57.429 56.100 -0.107 0.000 0.981 390 R CB -0.516 29.812 30.300 0.048 0.000 0.870 390 R HN 0.613 nan 8.270 nan 0.000 0.451 391 Q N 1.217 120.960 119.800 -0.095 0.000 1.891 391 Q HA -0.302 4.039 4.340 0.002 0.000 0.214 391 Q C 1.843 177.766 176.000 -0.129 0.000 0.995 391 Q CA 1.965 57.719 55.803 -0.081 0.000 0.866 391 Q CB -1.071 27.639 28.738 -0.045 0.000 0.931 391 Q HN 0.528 nan 8.270 nan 0.000 0.422 392 Q N -0.693 119.022 119.800 -0.142 0.000 2.066 392 Q HA -0.342 3.999 4.340 0.002 0.000 0.216 392 Q C 2.212 178.100 176.000 -0.186 0.000 1.035 392 Q CA 2.643 58.354 55.803 -0.153 0.000 0.897 392 Q CB -0.208 28.430 28.738 -0.166 0.000 1.010 392 Q HN 0.745 nan 8.270 nan 0.000 0.416 393 Q N 0.478 120.090 119.800 -0.313 0.000 2.376 393 Q HA -0.167 4.174 4.340 0.002 0.000 0.211 393 Q C 0.717 176.629 176.000 -0.146 0.000 0.986 393 Q CA 1.113 56.756 55.803 -0.265 0.000 0.886 393 Q CB -0.434 28.072 28.738 -0.386 0.000 0.927 393 Q HN 0.550 nan 8.270 nan 0.000 0.457 394 Q N 0.000 119.726 119.800 -0.123 0.000 2.315 394 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 394 Q CA 0.000 55.757 55.803 -0.076 0.000 1.022 394 Q CB 0.000 28.700 28.738 -0.063 0.000 1.108 394 Q HN 0.000 nan 8.270 nan 0.000 0.481