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 2wqi_1_D DATA FIRST_RESID 355 DATA SEQUENCE YYLQVRGREN FEILMKLKES LELMELVPQP LVDSYRQQQQ LLQR 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 355 Y HA 0.000 nan 4.550 nan 0.000 0.201 355 Y C 0.000 175.746 175.900 -0.256 0.000 1.272 355 Y CA 0.000 58.026 58.100 -0.123 0.000 1.940 355 Y CB 0.000 38.431 38.460 -0.049 0.000 1.050 356 Y N 2.651 123.055 120.300 0.174 0.000 2.420 356 Y HA 0.772 5.323 4.550 0.001 0.000 0.334 356 Y C -0.524 175.442 175.900 0.110 0.000 1.094 356 Y CA -0.937 57.231 58.100 0.114 0.000 1.126 356 Y CB 2.051 40.553 38.460 0.070 0.000 1.217 356 Y HN 0.547 nan 8.280 nan 0.000 0.462 357 L N 3.586 124.964 121.223 0.258 0.000 2.422 357 L HA 0.522 4.863 4.340 0.002 0.000 0.264 357 L C -1.496 175.470 176.870 0.161 0.000 0.984 357 L CA -0.659 54.281 54.840 0.168 0.000 0.819 357 L CB 2.152 44.283 42.059 0.120 0.000 1.330 357 L HN 0.795 nan 8.230 nan 0.000 0.410 358 Q N 3.645 123.512 119.800 0.112 0.000 2.309 358 Q HA 0.738 5.079 4.340 0.002 0.000 0.264 358 Q C -1.927 174.119 176.000 0.077 0.000 1.008 358 Q CA -0.762 55.090 55.803 0.082 0.000 0.853 358 Q CB 2.745 31.510 28.738 0.046 0.000 1.314 358 Q HN 0.514 nan 8.270 nan 0.000 0.448 359 V N 0.945 120.903 119.914 0.074 0.000 2.888 359 V HA 0.846 4.967 4.120 0.002 0.000 0.309 359 V C -1.221 174.901 176.094 0.046 0.000 1.114 359 V CA -0.108 62.240 62.300 0.081 0.000 0.940 359 V CB 1.953 33.863 31.823 0.145 0.000 1.021 359 V HN 1.060 nan 8.190 nan 0.000 0.426 360 R N 3.349 123.873 120.500 0.040 0.000 2.254 360 R HA 0.814 5.156 4.340 0.002 0.000 0.318 360 R C 0.526 176.849 176.300 0.039 0.000 1.031 360 R CA 0.169 56.283 56.100 0.023 0.000 0.905 360 R CB 0.658 30.968 30.300 0.016 0.000 1.050 360 R HN 2.678 nan 8.270 nan 0.000 0.456 361 G N 1.177 109.996 108.800 0.032 0.000 3.233 361 G HA2 -0.111 3.850 3.960 0.002 0.000 0.686 361 G HA3 -0.111 3.850 3.960 0.002 0.000 0.686 361 G C 0.438 175.389 174.900 0.085 0.000 1.153 361 G CA 0.097 45.225 45.100 0.046 0.000 0.853 361 G HN 0.895 nan 8.290 nan 0.000 0.582 362 R N 0.607 121.154 120.500 0.078 0.000 2.066 362 R HA -0.041 4.300 4.340 0.002 0.000 0.232 362 R C 2.600 178.993 176.300 0.155 0.000 1.131 362 R CA 2.345 58.523 56.100 0.129 0.000 0.955 362 R CB -0.148 30.204 30.300 0.087 0.000 0.851 362 R HN 0.569 nan 8.270 nan 0.000 0.432 363 E N 0.557 120.812 120.200 0.092 0.000 2.110 363 E HA -0.140 4.211 4.350 0.002 0.000 0.193 363 E C 1.700 178.341 176.600 0.068 0.000 0.988 363 E CA 1.386 57.826 56.400 0.067 0.000 0.804 363 E CB -0.499 29.226 29.700 0.042 0.000 0.745 363 E HN 0.541 nan 8.360 nan 0.000 0.458 364 N N -0.121 118.631 118.700 0.086 0.000 2.142 364 N HA -0.071 4.670 4.740 0.002 0.000 0.186 364 N C 1.561 177.141 175.510 0.117 0.000 1.023 364 N CA 1.198 54.298 53.050 0.082 0.000 0.852 364 N CB -0.569 37.967 38.487 0.081 0.000 0.998 364 N HN 0.339 nan 8.380 nan 0.000 0.424 365 F N 2.170 122.126 119.950 0.010 0.000 2.134 365 F HA -0.105 4.422 4.527 0.001 0.000 0.299 365 F C 2.116 177.922 175.800 0.010 0.000 1.097 365 F CA 1.404 59.411 58.000 0.013 0.000 1.264 365 F CB -0.271 38.738 39.000 0.015 0.000 1.001 365 F HN 0.033 nan 8.300 nan 0.000 0.479 366 E N 0.271 120.429 120.200 -0.070 0.000 2.106 366 E HA -0.169 4.182 4.350 0.002 0.000 0.192 366 E C 2.348 178.844 176.600 -0.172 0.000 0.984 366 E CA 1.477 57.761 56.400 -0.193 0.000 0.806 366 E CB -0.208 29.471 29.700 -0.035 0.000 0.750 366 E HN 0.479 nan 8.360 nan 0.000 0.458 367 I N 0.765 121.282 120.570 -0.089 0.000 2.142 367 I HA -0.301 3.870 4.170 0.002 0.000 0.240 367 I C 2.203 178.262 176.117 -0.098 0.000 1.078 367 I CA 1.070 62.328 61.300 -0.070 0.000 1.343 367 I CB -0.172 37.811 38.000 -0.028 0.000 1.046 367 I HN 0.123 nan 8.210 nan 0.000 0.405 368 L N -0.524 120.637 121.223 -0.104 0.000 2.079 368 L HA -0.245 4.096 4.340 0.002 0.000 0.210 368 L C 2.667 179.436 176.870 -0.170 0.000 1.081 368 L CA 1.010 55.789 54.840 -0.102 0.000 0.752 368 L CB -0.506 41.528 42.059 -0.043 0.000 0.896 368 L HN 0.305 nan 8.230 nan 0.000 0.433 369 M N -0.149 119.256 119.600 -0.325 0.000 2.117 369 M HA -0.201 4.280 4.480 0.002 0.000 0.262 369 M C 2.218 178.404 176.300 -0.191 0.000 1.065 369 M CA 1.777 56.874 55.300 -0.339 0.000 1.114 369 M CB -0.842 31.410 32.600 -0.580 0.000 1.361 369 M HN 0.189 nan 8.290 nan 0.000 0.408 370 K N 0.055 120.360 120.400 -0.160 0.000 2.057 370 K HA -0.072 4.250 4.320 0.002 0.000 0.207 370 K C 2.055 178.606 176.600 -0.081 0.000 1.049 370 K CA 1.005 57.231 56.287 -0.102 0.000 0.931 370 K CB -0.234 32.217 32.500 -0.082 0.000 0.714 370 K HN 0.296 nan 8.250 nan 0.000 0.440 371 L N 1.310 122.486 121.223 -0.078 0.000 2.056 371 L HA -0.162 4.179 4.340 0.002 0.000 0.207 371 L C 2.663 179.498 176.870 -0.058 0.000 1.078 371 L CA 1.178 55.983 54.840 -0.060 0.000 0.749 371 L CB -0.516 41.513 42.059 -0.050 0.000 0.901 371 L HN 0.204 nan 8.230 nan 0.000 0.433 372 K N 0.998 121.358 120.400 -0.067 0.000 2.032 372 K HA -0.290 4.032 4.320 0.002 0.000 0.209 372 K C 2.008 178.576 176.600 -0.054 0.000 1.048 372 K CA 2.138 58.391 56.287 -0.057 0.000 0.927 372 K CB -0.124 32.339 32.500 -0.062 0.000 0.712 372 K HN 0.338 nan 8.250 nan 0.000 0.441 373 E N 0.624 120.787 120.200 -0.062 0.000 2.051 373 E HA -0.194 4.158 4.350 0.002 0.000 0.192 373 E C 1.956 178.527 176.600 -0.050 0.000 0.991 373 E CA 1.893 58.261 56.400 -0.054 0.000 0.799 373 E CB -0.116 29.549 29.700 -0.057 0.000 0.748 373 E HN 0.504 nan 8.360 nan 0.000 0.449 374 S N 0.470 116.138 115.700 -0.053 0.000 2.368 374 S HA -0.139 4.332 4.470 0.002 0.000 0.224 374 S C 2.132 176.699 174.600 -0.054 0.000 1.029 374 S CA 0.984 59.151 58.200 -0.054 0.000 0.988 374 S CB -0.603 62.565 63.200 -0.055 0.000 0.838 374 S HN 0.321 nan 8.310 nan 0.000 0.462 375 L N 1.224 122.418 121.223 -0.048 0.000 2.046 375 L HA -0.085 4.256 4.340 0.002 0.000 0.208 375 L C 2.971 179.818 176.870 -0.039 0.000 1.077 375 L CA 1.782 56.596 54.840 -0.043 0.000 0.747 375 L CB -0.540 41.497 42.059 -0.037 0.000 0.896 375 L HN 0.412 nan 8.230 nan 0.000 0.432 376 E N -0.175 120.003 120.200 -0.037 0.000 2.076 376 E HA -0.142 4.210 4.350 0.002 0.000 0.190 376 E C 2.368 178.948 176.600 -0.034 0.000 0.979 376 E CA 0.750 57.131 56.400 -0.032 0.000 0.807 376 E CB -0.021 29.661 29.700 -0.030 0.000 0.761 376 E HN 0.430 nan 8.360 nan 0.000 0.454 377 L N 0.971 122.171 121.223 -0.039 0.000 2.056 377 L HA -0.157 4.184 4.340 0.002 0.000 0.207 377 L C 2.754 179.596 176.870 -0.046 0.000 1.078 377 L CA 1.068 55.884 54.840 -0.040 0.000 0.749 377 L CB -0.434 41.600 42.059 -0.042 0.000 0.901 377 L HN 0.285 nan 8.230 nan 0.000 0.433 378 M N -1.249 118.316 119.600 -0.057 0.000 2.446 378 M HA -0.171 4.311 4.480 0.002 0.000 0.263 378 M C 1.480 177.747 176.300 -0.055 0.000 1.066 378 M CA 1.652 56.909 55.300 -0.071 0.000 1.087 378 M CB -0.546 31.996 32.600 -0.096 0.000 1.406 378 M HN 0.102 nan 8.290 nan 0.000 0.459 379 E N 1.219 121.395 120.200 -0.041 0.000 2.418 379 E HA -0.015 4.336 4.350 0.002 0.000 0.197 379 E C 1.738 178.323 176.600 -0.026 0.000 1.026 379 E CA 0.746 57.128 56.400 -0.029 0.000 0.862 379 E CB -0.167 29.520 29.700 -0.022 0.000 0.799 379 E HN 0.660 nan 8.360 nan 0.000 0.518 380 L N 0.440 121.646 121.223 -0.029 0.000 2.529 380 L HA 0.082 4.423 4.340 0.002 0.000 0.223 380 L C 0.488 177.343 176.870 -0.025 0.000 1.113 380 L CA -0.152 54.673 54.840 -0.024 0.000 0.861 380 L CB 0.369 42.413 42.059 -0.024 0.000 1.012 380 L HN -0.094 nan 8.230 nan 0.000 0.461 381 V N 1.731 121.625 119.914 -0.033 0.000 2.508 381 V HA 0.133 4.254 4.120 0.002 0.000 0.281 381 V C -1.847 174.234 176.094 -0.022 0.000 1.041 381 V CA -1.340 60.940 62.300 -0.033 0.000 1.016 381 V CB 0.401 32.192 31.823 -0.053 0.000 0.984 381 V HN 0.045 nan 8.190 nan 0.000 0.478 382 P HA 0.032 nan 4.420 nan 0.000 0.265 382 P C 0.530 177.829 177.300 -0.002 0.000 1.193 382 P CA 0.086 63.182 63.100 -0.007 0.000 0.765 382 P CB 0.551 32.249 31.700 -0.003 0.000 0.823 383 Q N 5.937 125.738 119.800 0.001 0.000 2.135 383 Q HA -0.154 4.187 4.340 0.002 0.000 0.204 383 Q C -0.853 175.156 176.000 0.015 0.000 0.981 383 Q CA 2.442 58.249 55.803 0.007 0.000 0.856 383 Q CB -1.733 27.009 28.738 0.007 0.000 0.902 383 Q HN 0.402 nan 8.270 nan 0.000 0.425 384 P HA -0.137 nan 4.420 nan 0.000 0.218 384 P C 0.757 178.074 177.300 0.027 0.000 1.148 384 P CA 1.128 64.238 63.100 0.018 0.000 0.822 384 P CB -0.047 31.661 31.700 0.013 0.000 0.784 385 L N -1.593 119.645 121.223 0.025 0.000 2.109 385 L HA -0.092 4.249 4.340 0.002 0.000 0.207 385 L C 2.301 179.208 176.870 0.061 0.000 1.086 385 L CA 0.981 55.843 54.840 0.036 0.000 0.760 385 L CB -0.880 41.190 42.059 0.017 0.000 0.910 385 L HN -0.141 nan 8.230 nan 0.000 0.437 386 V N -0.249 119.689 119.914 0.041 0.000 2.343 386 V HA -0.270 3.851 4.120 0.002 0.000 0.247 386 V C 2.079 178.248 176.094 0.124 0.000 1.051 386 V CA 1.799 64.135 62.300 0.059 0.000 1.036 386 V CB -0.485 31.350 31.823 0.019 0.000 0.654 386 V HN 0.418 nan 8.190 nan 0.000 0.451 387 D N 0.105 120.551 120.400 0.078 0.000 2.117 387 D HA -0.111 4.530 4.640 0.002 0.000 0.197 387 D C 2.455 178.795 176.300 0.067 0.000 0.987 387 D CA 1.631 55.670 54.000 0.066 0.000 0.829 387 D CB -0.258 40.565 40.800 0.038 0.000 0.961 387 D HN 0.373 nan 8.370 nan 0.000 0.460 388 S N 0.044 115.786 115.700 0.069 0.000 2.370 388 S HA -0.205 4.266 4.470 0.002 0.000 0.226 388 S C 1.856 176.498 174.600 0.069 0.000 1.033 388 S CA 0.803 59.036 58.200 0.055 0.000 1.011 388 S CB -0.512 62.720 63.200 0.054 0.000 0.852 388 S HN 0.370 nan 8.310 nan 0.000 0.457 389 Y N 2.511 122.809 120.300 -0.004 0.000 2.114 389 Y HA -0.212 4.339 4.550 0.002 0.000 0.282 389 Y C 2.310 178.207 175.900 -0.005 0.000 1.165 389 Y CA 1.668 59.765 58.100 -0.005 0.000 1.148 389 Y CB -0.213 38.244 38.460 -0.005 0.000 0.972 389 Y HN 0.082 nan 8.280 nan 0.000 0.504 390 R N -0.310 120.213 120.500 0.039 0.000 2.092 390 R HA -0.144 4.198 4.340 0.002 0.000 0.231 390 R C 2.309 178.547 176.300 -0.104 0.000 1.119 390 R CA 1.303 57.373 56.100 -0.051 0.000 0.970 390 R CB -0.257 30.084 30.300 0.070 0.000 0.864 390 R HN 0.445 nan 8.270 nan 0.000 0.440 391 Q N 0.836 120.599 119.800 -0.061 0.000 2.124 391 Q HA -0.208 4.134 4.340 0.002 0.000 0.202 391 Q C 2.012 177.954 176.000 -0.096 0.000 0.977 391 Q CA 1.585 57.353 55.803 -0.058 0.000 0.850 391 Q CB -0.060 28.661 28.738 -0.028 0.000 0.901 391 Q HN 0.514 nan 8.270 nan 0.000 0.429 392 Q N -0.049 119.666 119.800 -0.142 0.000 2.170 392 Q HA -0.162 4.179 4.340 0.002 0.000 0.203 392 Q C 2.044 177.924 176.000 -0.200 0.000 0.976 392 Q CA 0.888 56.594 55.803 -0.162 0.000 0.858 392 Q CB 0.057 28.685 28.738 -0.183 0.000 0.907 392 Q HN 0.263 nan 8.270 nan 0.000 0.433 393 Q N 0.593 120.222 119.800 -0.285 0.000 2.226 393 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 393 Q C 1.732 177.656 176.000 -0.126 0.000 0.975 393 Q CA 1.295 56.956 55.803 -0.237 0.000 0.866 393 Q CB -0.113 28.466 28.738 -0.265 0.000 0.915 393 Q HN 0.542 nan 8.270 nan 0.000 0.440 394 Q N -0.442 119.298 119.800 -0.100 0.000 2.291 394 Q HA -0.067 4.275 4.340 0.002 0.000 0.205 394 Q C 1.203 177.171 176.000 -0.054 0.000 0.970 394 Q CA 0.592 56.357 55.803 -0.062 0.000 0.876 394 Q CB 0.131 28.840 28.738 -0.048 0.000 0.935 394 Q HN 0.216 nan 8.270 nan 0.000 0.455 395 L N -0.801 120.384 121.223 -0.063 0.000 2.585 395 L HA 0.044 4.386 4.340 0.002 0.000 0.226 395 L C 1.422 178.263 176.870 -0.049 0.000 1.113 395 L CA 0.731 55.541 54.840 -0.049 0.000 0.876 395 L CB 0.389 42.419 42.059 -0.047 0.000 1.072 395 L HN 0.139 nan 8.230 nan 0.000 0.468 396 L N -2.013 119.173 121.223 -0.061 0.000 2.537 396 L HA 0.220 4.562 4.340 0.002 0.000 0.224 396 L C 0.092 176.937 176.870 -0.042 0.000 1.065 396 L CA 0.130 54.938 54.840 -0.053 0.000 0.860 396 L CB 0.400 42.417 42.059 -0.069 0.000 1.086 396 L HN 0.148 nan 8.230 nan 0.000 0.482 397 Q N -0.812 118.962 119.800 -0.044 0.000 2.421 397 Q HA 0.437 4.779 4.340 0.002 0.000 0.280 397 Q C -0.744 175.240 176.000 -0.027 0.000 1.085 397 Q CA -0.570 55.214 55.803 -0.031 0.000 0.807 397 Q CB 2.368 31.088 28.738 -0.030 0.000 1.405 397 Q HN -0.019 nan 8.270 nan 0.000 0.419 398 R N 0.000 120.488 120.500 -0.019 0.000 0.000 398 R HA 0.000 4.341 4.340 0.002 0.000 0.000 398 R CA 0.000 56.090 56.100 -0.016 0.000 0.000 398 R CB 0.000 30.293 30.300 -0.012 0.000 0.000 398 R HN 0.000 nan 8.270 nan 0.000 0.000