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_B DATA FIRST_RESID 354 DATA SEQUENCE TYYLQVRGRE NFEILMKLKE SLELMELVPQ PLVDSYRQQQ QLL 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 4.350 4.350 0.000 0.000 0.228 354 T C 0.000 174.545 174.700 -0.259 0.000 1.109 354 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 354 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 355 Y N 1.440 121.776 120.300 0.059 0.000 2.659 355 Y HA 0.811 5.362 4.550 0.001 0.000 0.333 355 Y C -0.389 175.593 175.900 0.137 0.000 1.064 355 Y CA -1.351 56.787 58.100 0.064 0.000 1.141 355 Y CB 1.413 39.876 38.460 0.005 0.000 1.316 355 Y HN 0.774 9.054 8.280 0.000 0.000 0.509 356 Y N 1.008 121.419 120.300 0.186 0.000 2.524 356 Y HA 0.781 5.332 4.550 0.001 0.000 0.347 356 Y C -2.021 173.941 175.900 0.103 0.000 1.005 356 Y CA -1.811 56.359 58.100 0.118 0.000 1.025 356 Y CB 1.302 39.807 38.460 0.075 0.000 1.275 356 Y HN 0.523 8.803 8.280 0.000 0.000 0.460 357 L N 1.670 122.996 121.223 0.172 0.000 2.350 357 L HA 0.746 5.086 4.340 0.001 0.000 0.260 357 L C -1.047 175.954 176.870 0.217 0.000 1.015 357 L CA -1.302 53.563 54.840 0.042 0.000 0.821 357 L CB 2.120 44.187 42.059 0.014 0.000 1.370 357 L HN 0.873 9.103 8.230 0.000 0.000 0.416 358 Q N 0.971 120.858 119.800 0.145 0.000 2.306 358 Q HA 0.856 5.197 4.340 0.001 0.000 0.265 358 Q C -1.455 174.608 176.000 0.106 0.000 1.022 358 Q CA -0.984 54.912 55.803 0.155 0.000 0.853 358 Q CB 2.654 31.480 28.738 0.147 0.000 1.327 358 Q HN 0.722 8.992 8.270 0.000 0.000 0.449 359 V N 0.446 120.425 119.914 0.108 0.000 2.971 359 V HA 0.853 4.974 4.120 0.001 0.000 0.309 359 V C -1.227 174.909 176.094 0.069 0.000 1.130 359 V CA -0.162 62.194 62.300 0.093 0.000 0.964 359 V CB 1.997 33.900 31.823 0.133 0.000 1.029 359 V HN 1.066 9.256 8.190 0.000 0.000 0.427 360 R N 3.131 123.662 120.500 0.052 0.000 2.254 360 R HA 0.806 5.147 4.340 0.001 0.000 0.318 360 R C 0.528 176.855 176.300 0.046 0.000 1.031 360 R CA 0.177 56.298 56.100 0.036 0.000 0.905 360 R CB 0.590 30.905 30.300 0.026 0.000 1.050 360 R HN 2.694 10.964 8.270 0.000 0.000 0.456 361 G N 1.197 110.021 108.800 0.040 0.000 3.233 361 G HA2 -0.044 3.916 3.960 0.001 0.000 0.686 361 G HA3 -0.044 3.916 3.960 0.001 0.000 0.686 361 G C 0.327 175.280 174.900 0.088 0.000 1.153 361 G CA 0.170 45.300 45.100 0.050 0.000 0.853 361 G HN 1.007 9.297 8.290 0.000 0.000 0.582 362 R N 1.378 121.924 120.500 0.077 0.000 2.073 362 R HA 0.079 4.419 4.340 0.001 0.000 0.234 362 R C 2.860 179.255 176.300 0.159 0.000 1.134 362 R CA 3.293 59.468 56.100 0.125 0.000 0.952 362 R CB -0.589 29.758 30.300 0.078 0.000 0.850 362 R HN 1.161 9.431 8.270 0.000 0.000 0.433 363 E N 0.854 121.111 120.200 0.095 0.000 2.077 363 E HA -0.186 4.164 4.350 0.001 0.000 0.193 363 E C 1.737 178.379 176.600 0.070 0.000 0.989 363 E CA 1.648 58.090 56.400 0.070 0.000 0.800 363 E CB -0.946 28.780 29.700 0.043 0.000 0.746 363 E HN 0.541 8.901 8.360 0.000 0.000 0.452 364 N N -0.538 118.212 118.700 0.084 0.000 2.120 364 N HA -0.084 4.656 4.740 0.001 0.000 0.188 364 N C 1.637 177.212 175.510 0.108 0.000 1.024 364 N CA 1.467 54.563 53.050 0.078 0.000 0.852 364 N CB -0.586 37.947 38.487 0.077 0.000 1.003 364 N HN 0.508 8.888 8.380 0.000 0.000 0.424 365 F N 2.203 122.160 119.950 0.012 0.000 2.095 365 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 365 F C 2.103 177.911 175.800 0.012 0.000 1.104 365 F CA 1.475 59.484 58.000 0.014 0.000 1.232 365 F CB -0.273 38.737 39.000 0.016 0.000 0.987 365 F HN 0.053 8.353 8.300 0.000 0.000 0.475 366 E N 0.311 120.469 120.200 -0.070 0.000 2.110 366 E HA -0.191 4.160 4.350 0.001 0.000 0.193 366 E C 2.365 178.864 176.600 -0.167 0.000 0.988 366 E CA 1.571 57.863 56.400 -0.181 0.000 0.804 366 E CB -0.243 29.444 29.700 -0.022 0.000 0.745 366 E HN 0.492 8.852 8.360 0.000 0.000 0.458 367 I N 0.870 121.387 120.570 -0.088 0.000 2.179 367 I HA -0.287 3.883 4.170 0.001 0.000 0.242 367 I C 2.267 178.327 176.117 -0.096 0.000 1.088 367 I CA 1.037 62.295 61.300 -0.069 0.000 1.357 367 I CB -0.141 37.842 38.000 -0.029 0.000 1.051 367 I HN 0.112 8.322 8.210 0.000 0.000 0.409 368 L N -0.565 120.595 121.223 -0.106 0.000 2.083 368 L HA -0.230 4.110 4.340 0.001 0.000 0.209 368 L C 2.664 179.436 176.870 -0.162 0.000 1.083 368 L CA 0.989 55.769 54.840 -0.101 0.000 0.752 368 L CB -0.490 41.536 42.059 -0.054 0.000 0.899 368 L HN 0.300 8.530 8.230 0.000 0.000 0.433 369 M N -0.147 119.268 119.600 -0.309 0.000 2.117 369 M HA -0.205 4.275 4.480 0.001 0.000 0.262 369 M C 2.321 178.510 176.300 -0.185 0.000 1.065 369 M CA 1.641 56.742 55.300 -0.330 0.000 1.114 369 M CB -0.801 31.450 32.600 -0.582 0.000 1.361 369 M HN 0.082 8.372 8.290 0.000 0.000 0.408 370 K N 0.862 121.168 120.400 -0.156 0.000 2.057 370 K HA -0.024 4.296 4.320 0.001 0.000 0.206 370 K C 1.859 178.415 176.600 -0.075 0.000 1.050 370 K CA 1.238 57.466 56.287 -0.098 0.000 0.935 370 K CB -0.577 31.876 32.500 -0.078 0.000 0.715 370 K HN 0.328 8.578 8.250 0.000 0.000 0.439 371 L N 0.665 121.845 121.223 -0.072 0.000 2.093 371 L HA -0.117 4.223 4.340 0.001 0.000 0.208 371 L C 2.606 179.445 176.870 -0.051 0.000 1.085 371 L CA 1.535 56.343 54.840 -0.054 0.000 0.755 371 L CB -0.546 41.485 42.059 -0.046 0.000 0.904 371 L HN 0.250 8.480 8.230 0.000 0.000 0.435 372 K N 0.737 121.102 120.400 -0.058 0.000 2.032 372 K HA -0.284 4.037 4.320 0.001 0.000 0.209 372 K C 2.081 178.659 176.600 -0.038 0.000 1.048 372 K CA 2.007 58.269 56.287 -0.043 0.000 0.927 372 K CB -0.087 32.386 32.500 -0.045 0.000 0.712 372 K HN 0.322 8.572 8.250 0.000 0.000 0.441 373 E N 0.385 120.555 120.200 -0.049 0.000 2.051 373 E HA -0.196 4.154 4.350 0.001 0.000 0.192 373 E C 1.924 178.501 176.600 -0.039 0.000 0.991 373 E CA 1.768 58.143 56.400 -0.041 0.000 0.799 373 E CB -0.115 29.556 29.700 -0.048 0.000 0.748 373 E HN 0.475 8.835 8.360 0.000 0.000 0.449 374 S N 0.519 116.193 115.700 -0.044 0.000 2.368 374 S HA -0.134 4.337 4.470 0.001 0.000 0.224 374 S C 2.161 176.735 174.600 -0.045 0.000 1.029 374 S CA 0.941 59.112 58.200 -0.047 0.000 0.988 374 S CB -0.601 62.570 63.200 -0.049 0.000 0.838 374 S HN 0.317 8.627 8.310 0.000 0.000 0.462 375 L N 1.166 122.367 121.223 -0.038 0.000 2.046 375 L HA -0.070 4.271 4.340 0.001 0.000 0.208 375 L C 2.985 179.840 176.870 -0.025 0.000 1.077 375 L CA 1.783 56.603 54.840 -0.032 0.000 0.747 375 L CB -0.547 41.496 42.059 -0.027 0.000 0.896 375 L HN 0.412 8.642 8.230 0.000 0.000 0.432 376 E N -0.123 120.065 120.200 -0.020 0.000 2.112 376 E HA -0.141 4.210 4.350 0.001 0.000 0.190 376 E C 2.335 178.925 176.600 -0.016 0.000 0.979 376 E CA 0.807 57.201 56.400 -0.010 0.000 0.814 376 E CB 0.002 29.701 29.700 -0.002 0.000 0.762 376 E HN 0.444 8.804 8.360 0.000 0.000 0.460 377 L N 0.642 121.850 121.223 -0.024 0.000 2.156 377 L HA -0.055 4.285 4.340 0.001 0.000 0.208 377 L C 2.587 179.436 176.870 -0.036 0.000 1.095 377 L CA 0.452 55.275 54.840 -0.028 0.000 0.770 377 L CB -0.216 41.824 42.059 -0.031 0.000 0.914 377 L HN 0.229 8.459 8.230 0.000 0.000 0.439 378 M N 0.130 119.703 119.600 -0.045 0.000 2.260 378 M HA -0.263 4.217 4.480 0.001 0.000 0.261 378 M C 1.759 178.034 176.300 -0.043 0.000 1.066 378 M CA 1.793 57.057 55.300 -0.059 0.000 1.082 378 M CB -0.082 32.478 32.600 -0.066 0.000 1.388 378 M HN 0.273 8.563 8.290 0.000 0.000 0.419 379 E N -0.021 120.162 120.200 -0.028 0.000 2.347 379 E HA -0.113 4.238 4.350 0.001 0.000 0.196 379 E C 1.754 178.345 176.600 -0.014 0.000 1.008 379 E CA 0.687 57.076 56.400 -0.017 0.000 0.852 379 E CB -0.074 29.621 29.700 -0.008 0.000 0.783 379 E HN 0.567 8.927 8.360 0.000 0.000 0.505 380 L N 0.905 122.117 121.223 -0.018 0.000 2.492 380 L HA 0.019 4.359 4.340 0.001 0.000 0.223 380 L C 0.543 177.403 176.870 -0.017 0.000 1.132 380 L CA -0.076 54.755 54.840 -0.015 0.000 0.850 380 L CB 0.268 42.318 42.059 -0.015 0.000 0.966 380 L HN -0.070 8.160 8.230 0.000 0.000 0.454 381 V N 1.575 121.474 119.914 -0.025 0.000 2.479 381 V HA 0.083 4.203 4.120 0.001 0.000 0.281 381 V C -1.856 174.230 176.094 -0.014 0.000 1.031 381 V CA -1.330 60.955 62.300 -0.026 0.000 1.038 381 V CB 0.076 31.871 31.823 -0.046 0.000 0.981 381 V HN 0.060 8.250 8.190 0.000 0.000 0.478 382 P HA 0.027 4.447 4.420 0.000 0.000 0.264 382 P C 0.589 177.892 177.300 0.005 0.000 1.183 382 P CA 0.061 63.161 63.100 0.000 0.000 0.763 382 P CB 0.558 32.259 31.700 0.003 0.000 0.807 383 Q N 6.075 125.879 119.800 0.007 0.000 2.112 383 Q HA -0.174 4.166 4.340 0.001 0.000 0.206 383 Q C -0.804 175.207 176.000 0.020 0.000 0.987 383 Q CA 2.612 58.423 55.803 0.012 0.000 0.858 383 Q CB -1.889 26.856 28.738 0.011 0.000 0.905 383 Q HN 0.411 8.681 8.270 0.000 0.000 0.420 384 P HA -0.129 4.291 4.420 0.000 0.000 0.219 384 P C 0.977 178.294 177.300 0.029 0.000 1.146 384 P CA 0.787 63.900 63.100 0.021 0.000 0.808 384 P CB -0.020 31.689 31.700 0.015 0.000 0.779 385 L N -0.862 120.377 121.223 0.028 0.000 2.131 385 L HA -0.049 4.291 4.340 0.001 0.000 0.206 385 L C 2.133 179.042 176.870 0.066 0.000 1.087 385 L CA 1.561 56.424 54.840 0.039 0.000 0.767 385 L CB -1.135 40.937 42.059 0.021 0.000 0.917 385 L HN -0.211 8.019 8.230 0.000 0.000 0.441 386 V N 0.111 120.055 119.914 0.049 0.000 2.332 386 V HA -0.302 3.819 4.120 0.001 0.000 0.248 386 V C 2.242 178.411 176.094 0.126 0.000 1.055 386 V CA 2.012 64.357 62.300 0.075 0.000 1.038 386 V CB -0.788 31.057 31.823 0.036 0.000 0.651 386 V HN 0.436 8.626 8.190 0.000 0.000 0.450 387 D N -0.503 119.943 120.400 0.077 0.000 2.144 387 D HA -0.136 4.504 4.640 0.001 0.000 0.199 387 D C 2.398 178.735 176.300 0.062 0.000 0.984 387 D CA 1.662 55.699 54.000 0.062 0.000 0.834 387 D CB -0.284 40.538 40.800 0.036 0.000 0.955 387 D HN 0.400 8.770 8.370 0.000 0.000 0.465 388 S N -0.650 115.091 115.700 0.069 0.000 2.368 388 S HA -0.203 4.267 4.470 0.001 0.000 0.225 388 S C 1.983 176.627 174.600 0.073 0.000 1.030 388 S CA 0.749 58.983 58.200 0.057 0.000 0.999 388 S CB -0.367 62.866 63.200 0.055 0.000 0.844 388 S HN 0.362 8.672 8.310 0.000 0.000 0.459 389 Y N 1.976 122.275 120.300 -0.002 0.000 2.181 389 Y HA -0.053 4.497 4.550 0.000 0.000 0.288 389 Y C 2.255 178.153 175.900 -0.003 0.000 1.146 389 Y CA 1.785 59.884 58.100 -0.003 0.000 1.164 389 Y CB -0.281 38.177 38.460 -0.003 0.000 0.982 389 Y HN 0.169 8.449 8.280 0.000 0.000 0.515 390 R N 0.021 120.518 120.500 -0.005 0.000 2.092 390 R HA -0.177 4.164 4.340 0.001 0.000 0.231 390 R C 2.434 178.655 176.300 -0.133 0.000 1.119 390 R CA 1.464 57.499 56.100 -0.108 0.000 0.970 390 R CB -0.399 29.927 30.300 0.044 0.000 0.864 390 R HN 0.513 8.783 8.270 0.000 0.000 0.440 391 Q N 1.117 120.872 119.800 -0.074 0.000 2.084 391 Q HA -0.263 4.077 4.340 0.001 0.000 0.202 391 Q C 2.166 178.107 176.000 -0.098 0.000 0.978 391 Q CA 1.695 57.460 55.803 -0.063 0.000 0.844 391 Q CB 0.050 28.771 28.738 -0.029 0.000 0.898 391 Q HN 0.360 8.630 8.270 0.000 0.000 0.426 392 Q N -0.608 119.113 119.800 -0.132 0.000 2.084 392 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 392 Q C 2.116 178.003 176.000 -0.187 0.000 0.978 392 Q CA 1.435 57.153 55.803 -0.142 0.000 0.844 392 Q CB 0.150 28.805 28.738 -0.137 0.000 0.898 392 Q HN 0.431 8.701 8.270 0.000 0.000 0.426 393 Q N -0.054 119.566 119.800 -0.300 0.000 2.170 393 Q HA -0.209 4.131 4.340 0.001 0.000 0.203 393 Q C 1.753 177.667 176.000 -0.143 0.000 0.976 393 Q CA 1.509 57.155 55.803 -0.261 0.000 0.858 393 Q CB -0.062 28.460 28.738 -0.358 0.000 0.907 393 Q HN 0.548 8.818 8.270 0.000 0.000 0.433 394 Q N 0.261 119.990 119.800 -0.118 0.000 2.061 394 Q HA -0.011 4.329 4.340 0.001 0.000 0.195 394 Q C 2.149 178.114 176.000 -0.059 0.000 0.967 394 Q CA 0.366 56.126 55.803 -0.072 0.000 0.829 394 Q CB 0.110 28.814 28.738 -0.056 0.000 0.900 394 Q HN 0.286 8.556 8.270 0.000 0.000 0.450 395 L N 0.518 121.706 121.223 -0.058 0.000 2.191 395 L HA -0.052 4.288 4.340 0.001 0.000 0.212 395 L C 0.873 177.718 176.870 -0.041 0.000 1.103 395 L CA 0.196 55.010 54.840 -0.043 0.000 0.769 395 L CB -0.103 41.933 42.059 -0.038 0.000 0.908 395 L HN 0.295 8.525 8.230 0.000 0.000 0.438 396 L N 0.000 121.191 121.223 -0.054 0.000 2.949 396 L HA 0.000 4.340 4.340 0.001 0.000 0.249 396 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 396 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 396 L HN 0.000 8.230 8.230 0.000 0.000 0.502