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 3mlq_1_E DATA FIRST_RESID 332 DATA SEQUENCE VGQYLGLETR EVLGVKRDYL VLRYKGEGKL YLPVEQLP 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 332 V HA 0.000 nan 4.120 nan 0.000 0.244 332 V C 0.000 176.233 176.094 0.232 0.000 1.182 332 V CA 0.000 62.347 62.300 0.079 0.000 1.235 332 V CB 0.000 31.854 31.823 0.051 0.000 1.184 333 G N 4.637 113.629 108.800 0.321 0.000 2.368 333 G HA2 0.583 4.543 3.960 0.000 0.000 0.320 333 G HA3 0.583 4.543 3.960 0.000 0.000 0.320 333 G C -0.802 174.175 174.900 0.128 0.000 1.158 333 G CA -0.476 44.837 45.100 0.355 0.000 0.912 333 G HN 0.971 nan 8.290 nan 0.000 0.456 334 Q N 1.711 121.551 119.800 0.067 0.000 2.257 334 Q HA 0.340 4.680 4.340 0.000 0.000 0.255 334 Q C -1.299 174.718 176.000 0.029 0.000 0.920 334 Q CA -0.912 54.920 55.803 0.048 0.000 0.927 334 Q CB 1.142 29.894 28.738 0.022 0.000 1.229 334 Q HN 0.611 nan 8.270 nan 0.000 0.433 335 Y N 5.367 125.635 120.300 -0.054 0.000 2.452 335 Y HA 0.255 4.805 4.550 0.000 0.000 0.348 335 Y C -0.752 175.116 175.900 -0.053 0.000 0.985 335 Y CA -0.256 57.806 58.100 -0.064 0.000 1.214 335 Y CB 0.413 38.849 38.460 -0.039 0.000 1.136 335 Y HN 0.732 nan 8.280 nan 0.000 0.523 336 L N 6.863 127.797 121.223 -0.483 0.000 2.791 336 L HA 0.409 4.749 4.340 0.000 0.000 0.239 336 L C 0.921 177.439 176.870 -0.586 0.000 1.203 336 L CA 0.202 54.771 54.840 -0.451 0.000 1.002 336 L CB -0.663 41.243 42.059 -0.254 0.000 1.295 336 L HN 1.049 nan 8.230 nan 0.000 0.504 337 G N 0.044 108.134 108.800 -1.182 0.000 2.756 337 G HA2 -0.169 3.791 3.960 0.000 0.000 0.678 337 G HA3 -0.169 3.791 3.960 0.000 0.000 0.678 337 G C -0.966 173.798 174.900 -0.226 0.000 1.349 337 G CA -1.037 43.614 45.100 -0.748 0.000 0.847 337 G HN -0.055 nan 8.290 nan 0.000 0.548 338 L N 0.653 121.869 121.223 -0.013 0.000 2.421 338 L HA 0.802 5.142 4.340 0.000 0.000 0.263 338 L C 0.643 177.552 176.870 0.064 0.000 1.122 338 L CA 0.125 55.010 54.840 0.074 0.000 0.804 338 L CB 1.569 43.688 42.059 0.099 0.000 1.150 338 L HN 0.927 nan 8.230 nan 0.000 0.457 339 E N -0.576 119.692 120.200 0.114 0.000 2.354 339 E HA 0.178 4.528 4.350 0.000 0.000 0.283 339 E C -1.440 175.237 176.600 0.129 0.000 0.938 339 E CA -0.490 55.982 56.400 0.120 0.000 0.777 339 E CB 1.735 31.536 29.700 0.168 0.000 1.222 339 E HN 0.434 nan 8.360 nan 0.000 0.423 340 T N 3.942 118.541 114.554 0.075 0.000 3.316 340 T HA 0.355 4.705 4.350 0.000 0.000 0.341 340 T C -0.467 174.270 174.700 0.062 0.000 1.397 340 T CA -0.250 61.877 62.100 0.045 0.000 1.085 340 T CB -0.330 68.546 68.868 0.013 0.000 1.160 340 T HN 0.321 nan 8.240 nan 0.000 0.694 341 R N 2.162 122.747 120.500 0.140 0.000 2.457 341 R HA 0.592 4.932 4.340 0.000 0.000 0.284 341 R C 0.309 176.686 176.300 0.129 0.000 1.024 341 R CA -0.453 55.722 56.100 0.125 0.000 1.025 341 R CB 0.745 31.101 30.300 0.093 0.000 1.063 341 R HN 0.595 nan 8.270 nan 0.000 0.493 342 E N 2.147 122.379 120.200 0.054 0.000 2.109 342 E HA 0.461 4.811 4.350 0.000 0.000 0.278 342 E C -0.515 176.106 176.600 0.036 0.000 0.954 342 E CA -0.768 55.656 56.400 0.040 0.000 0.779 342 E CB 1.352 31.059 29.700 0.012 0.000 1.093 342 E HN 0.500 nan 8.360 nan 0.000 0.401 343 V N -0.689 119.264 119.914 0.065 0.000 3.078 343 V HA 0.734 4.854 4.120 0.000 0.000 0.311 343 V C 0.284 176.402 176.094 0.040 0.000 1.138 343 V CA -0.922 61.405 62.300 0.044 0.000 1.007 343 V CB 1.291 33.148 31.823 0.058 0.000 1.045 343 V HN 1.165 nan 8.190 nan 0.000 0.432 344 L N 1.938 123.174 121.223 0.021 0.000 4.040 344 L HA -0.000 4.340 4.340 0.000 0.000 0.410 344 L C 1.441 178.317 176.870 0.012 0.000 1.187 344 L CA 1.567 56.417 54.840 0.017 0.000 0.956 344 L CB -1.923 40.151 42.059 0.025 0.000 2.022 344 L HN 2.109 nan 8.230 nan 0.000 0.897 345 G N -3.386 105.418 108.800 0.008 0.000 2.179 345 G HA2 0.010 3.970 3.960 0.000 0.000 0.220 345 G HA3 0.010 3.970 3.960 0.000 0.000 0.220 345 G C 0.112 175.014 174.900 0.004 0.000 0.990 345 G CA 0.043 45.146 45.100 0.004 0.000 0.646 345 G HN 0.821 nan 8.290 nan 0.000 0.517 346 V N -0.102 119.816 119.914 0.008 0.000 3.314 346 V HA 0.454 4.574 4.120 0.000 0.000 0.285 346 V C 0.148 176.246 176.094 0.007 0.000 1.630 346 V CA -0.587 61.715 62.300 0.004 0.000 1.054 346 V CB 1.747 33.569 31.823 -0.002 0.000 1.191 346 V HN 0.916 nan 8.190 nan 0.000 0.472 347 K N 2.994 123.392 120.400 -0.004 0.000 2.591 347 K HA 0.143 4.463 4.320 0.000 0.000 0.280 347 K C -0.596 175.977 176.600 -0.045 0.000 0.964 347 K CA 0.573 56.851 56.287 -0.015 0.000 1.014 347 K CB 0.360 32.843 32.500 -0.028 0.000 0.877 347 K HN 0.601 nan 8.250 nan 0.000 0.502 348 R N 2.205 122.648 120.500 -0.095 0.000 2.563 348 R HA 0.076 4.416 4.340 0.000 0.000 0.262 348 R C -1.580 174.405 176.300 -0.525 0.000 1.128 348 R CA -0.925 54.989 56.100 -0.310 0.000 0.969 348 R CB 1.433 31.485 30.300 -0.414 0.000 1.251 348 R HN 0.909 nan 8.270 nan 0.000 0.442 349 D N 2.203 122.355 120.400 -0.413 0.000 2.372 349 D HA 0.210 4.850 4.640 0.000 0.000 0.243 349 D C -0.487 175.480 176.300 -0.555 0.000 1.121 349 D CA 0.380 54.196 54.000 -0.306 0.000 0.898 349 D CB 0.479 41.204 40.800 -0.125 0.000 1.202 349 D HN 0.256 nan 8.370 nan 0.000 0.428 350 Y N -0.676 119.664 120.300 0.068 0.000 2.545 350 Y HA 0.332 4.882 4.550 0.000 0.000 0.348 350 Y C -0.205 175.756 175.900 0.101 0.000 1.002 350 Y CA -1.594 56.565 58.100 0.099 0.000 1.039 350 Y CB 1.597 40.159 38.460 0.169 0.000 1.271 350 Y HN 0.234 nan 8.280 nan 0.000 0.467 351 L N 3.164 124.530 121.223 0.237 0.000 2.456 351 L HA 0.358 4.698 4.340 0.000 0.000 0.277 351 L C -0.849 176.094 176.870 0.122 0.000 1.124 351 L CA -0.017 54.934 54.840 0.185 0.000 0.880 351 L CB 0.032 42.185 42.059 0.156 0.000 1.192 351 L HN 0.473 nan 8.230 nan 0.000 0.463 352 V N 7.229 127.166 119.914 0.039 0.000 2.385 352 V HA 0.312 4.433 4.120 0.000 0.000 0.269 352 V C 0.168 176.124 176.094 -0.230 0.000 1.043 352 V CA -0.387 61.822 62.300 -0.151 0.000 0.906 352 V CB 0.657 32.403 31.823 -0.129 0.000 0.995 352 V HN 0.549 nan 8.190 nan 0.000 0.467 353 L N 5.061 126.105 121.223 -0.298 0.000 2.365 353 L HA 0.675 5.015 4.340 0.000 0.000 0.273 353 L C -0.081 176.585 176.870 -0.340 0.000 1.000 353 L CA -0.816 53.853 54.840 -0.284 0.000 0.819 353 L CB 2.045 43.900 42.059 -0.341 0.000 1.284 353 L HN 0.538 nan 8.230 nan 0.000 0.418 354 R N 1.850 122.209 120.500 -0.234 0.000 2.215 354 R HA 0.330 4.670 4.340 0.000 0.000 0.337 354 R C -1.274 174.983 176.300 -0.071 0.000 1.010 354 R CA -0.433 55.572 56.100 -0.158 0.000 0.871 354 R CB 0.379 30.619 30.300 -0.100 0.000 1.134 354 R HN 0.347 nan 8.270 nan 0.000 0.477 355 Y N 3.148 123.418 120.300 -0.050 0.000 2.569 355 Y HA 0.133 4.683 4.550 0.000 0.000 0.332 355 Y C 0.966 176.852 175.900 -0.024 0.000 1.120 355 Y CA 0.051 58.134 58.100 -0.028 0.000 1.416 355 Y CB 0.176 38.622 38.460 -0.024 0.000 1.210 355 Y HN 0.604 nan 8.280 nan 0.000 0.528 356 K N 2.715 123.216 120.400 0.169 0.000 2.412 356 K HA 0.536 4.856 4.320 0.000 0.000 0.281 356 K C 0.756 177.389 176.600 0.056 0.000 1.027 356 K CA 0.196 56.532 56.287 0.081 0.000 0.989 356 K CB -0.422 32.112 32.500 0.057 0.000 0.935 356 K HN 1.436 nan 8.250 nan 0.000 0.475 357 G N -0.847 107.974 108.800 0.034 0.000 2.690 357 G HA2 0.463 4.423 3.960 0.000 0.000 0.686 357 G HA3 0.463 4.423 3.960 0.000 0.000 0.686 357 G C -0.303 174.621 174.900 0.041 0.000 1.277 357 G CA 0.253 45.366 45.100 0.021 0.000 0.799 357 G HN 1.756 nan 8.290 nan 0.000 0.613 358 E N -0.401 119.817 120.200 0.031 0.000 2.165 358 E HA 0.889 5.239 4.350 0.000 0.000 0.266 358 E C 0.409 177.033 176.600 0.039 0.000 0.889 358 E CA 0.195 56.615 56.400 0.034 0.000 0.756 358 E CB 1.684 31.395 29.700 0.017 0.000 1.131 358 E HN 2.372 nan 8.360 nan 0.000 0.411 359 G N 0.686 109.514 108.800 0.046 0.000 2.718 359 G HA2 0.537 4.497 3.960 0.000 0.000 0.295 359 G HA3 0.537 4.497 3.960 0.000 0.000 0.295 359 G C -1.056 173.825 174.900 -0.031 0.000 1.421 359 G CA -0.783 44.333 45.100 0.026 0.000 0.902 359 G HN 0.506 nan 8.290 nan 0.000 0.501 360 K N 1.373 121.729 120.400 -0.073 0.000 2.316 360 K HA 0.553 4.873 4.320 0.000 0.000 0.267 360 K C -0.675 175.756 176.600 -0.282 0.000 1.025 360 K CA -0.565 55.593 56.287 -0.214 0.000 0.896 360 K CB 1.042 33.435 32.500 -0.177 0.000 1.124 360 K HN 0.350 nan 8.250 nan 0.000 0.451 361 L N 5.550 126.557 121.223 -0.359 0.000 2.275 361 L HA 0.391 4.731 4.340 0.000 0.000 0.288 361 L C -1.233 175.373 176.870 -0.439 0.000 1.046 361 L CA -0.835 53.838 54.840 -0.279 0.000 0.805 361 L CB 0.557 42.474 42.059 -0.237 0.000 1.193 361 L HN 0.679 nan 8.230 nan 0.000 0.426 362 Y N 5.154 125.372 120.300 -0.138 0.000 2.342 362 Y HA 0.402 4.952 4.550 0.000 0.000 0.338 362 Y C -0.308 175.563 175.900 -0.049 0.000 0.965 362 Y CA -0.649 57.352 58.100 -0.165 0.000 1.159 362 Y CB 1.627 39.809 38.460 -0.463 0.000 1.157 362 Y HN 0.362 nan 8.280 nan 0.000 0.486 363 L N 7.526 128.880 121.223 0.217 0.000 2.319 363 L HA 0.648 4.988 4.340 0.000 0.000 0.281 363 L C -2.742 174.316 176.870 0.312 0.000 1.005 363 L CA -2.767 52.201 54.840 0.213 0.000 0.828 363 L CB 1.171 43.286 42.059 0.093 0.000 1.227 363 L HN 0.285 nan 8.230 nan 0.000 0.415 364 P HA 0.024 nan 4.420 nan 0.000 0.271 364 P C 0.795 178.118 177.300 0.038 0.000 1.218 364 P CA -0.117 63.064 63.100 0.134 0.000 0.780 364 P CB 1.064 32.820 31.700 0.093 0.000 0.901 365 V N 1.733 121.624 119.914 -0.038 0.000 2.515 365 V HA -0.221 3.899 4.120 0.000 0.000 0.250 365 V C 2.332 178.414 176.094 -0.020 0.000 1.058 365 V CA 2.660 64.948 62.300 -0.019 0.000 1.064 365 V CB -1.645 30.157 31.823 -0.036 0.000 0.675 365 V HN 0.554 nan 8.190 nan 0.000 0.461 366 E N 0.089 120.267 120.200 -0.037 0.000 2.097 366 E HA -0.161 4.189 4.350 0.000 0.000 0.196 366 E C 1.631 178.230 176.600 -0.001 0.000 1.000 366 E CA 1.791 58.178 56.400 -0.023 0.000 0.804 366 E CB -1.216 28.466 29.700 -0.030 0.000 0.740 366 E HN 1.142 nan 8.360 nan 0.000 0.454 367 Q N -0.538 119.270 119.800 0.013 0.000 2.443 367 Q HA 0.690 5.030 4.340 0.000 0.000 0.232 367 Q C 1.390 177.402 176.000 0.019 0.000 1.026 367 Q CA 0.322 56.139 55.803 0.023 0.000 0.924 367 Q CB 0.409 29.170 28.738 0.039 0.000 1.256 367 Q HN 0.796 nan 8.270 nan 0.000 0.519 368 L N -0.358 120.876 121.223 0.019 0.000 2.049 368 L HA 0.226 4.566 4.340 0.000 0.000 0.203 368 L C -1.053 175.828 176.870 0.018 0.000 1.074 368 L CA 0.740 55.589 54.840 0.015 0.000 0.749 368 L CB -0.030 42.036 42.059 0.012 0.000 0.907 368 L HN 0.851 nan 8.230 nan 0.000 0.439 369 P HA 0.000 nan 4.420 nan 0.000 0.000 369 P CA 0.000 63.117 63.100 0.028 0.000 0.000 369 P CB 0.000 31.716 31.700 0.027 0.000 0.000