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_H DATA FIRST_RESID 334 DATA SEQUENCE QYLGLETREV LGVKRDYLVL RYKGEGKLYL PVEQLPLLKR HP 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 334 Q HA 0.000 nan 4.340 nan 0.000 0.214 334 Q C 0.000 175.927 176.000 -0.122 0.000 1.003 334 Q CA 0.000 55.701 55.803 -0.170 0.000 1.022 334 Q CB 0.000 28.661 28.738 -0.129 0.000 1.108 335 Y N 3.847 124.057 120.300 -0.150 0.000 2.341 335 Y HA 0.517 5.067 4.550 0.000 0.000 0.337 335 Y C -0.657 175.183 175.900 -0.100 0.000 1.014 335 Y CA -0.234 57.794 58.100 -0.120 0.000 1.111 335 Y CB 1.041 39.451 38.460 -0.082 0.000 1.194 335 Y HN 0.743 nan 8.280 nan 0.000 0.462 336 L N 4.931 125.726 121.223 -0.713 0.000 2.717 336 L HA 0.526 4.866 4.340 0.000 0.000 0.239 336 L C 0.886 177.326 176.870 -0.716 0.000 1.086 336 L CA 0.540 55.038 54.840 -0.569 0.000 0.897 336 L CB 0.500 42.348 42.059 -0.353 0.000 1.214 336 L HN 0.979 nan 8.230 nan 0.000 0.508 337 G N 0.209 108.345 108.800 -1.106 0.000 2.270 337 G HA2 0.013 3.973 3.960 0.000 0.000 0.268 337 G HA3 0.013 3.973 3.960 0.000 0.000 0.268 337 G C -1.637 173.110 174.900 -0.255 0.000 1.312 337 G CA -0.939 43.783 45.100 -0.630 0.000 1.050 337 G HN -0.097 nan 8.290 nan 0.000 0.474 338 L N 0.507 121.690 121.223 -0.067 0.000 2.334 338 L HA 0.858 5.198 4.340 0.000 0.000 0.273 338 L C 0.148 177.049 176.870 0.051 0.000 1.013 338 L CA -0.602 54.256 54.840 0.030 0.000 0.816 338 L CB 2.029 44.127 42.059 0.064 0.000 1.278 338 L HN 0.777 nan 8.230 nan 0.000 0.431 339 E N 0.244 120.525 120.200 0.134 0.000 2.343 339 E HA 0.371 4.721 4.350 0.000 0.000 0.278 339 E C -1.564 175.168 176.600 0.219 0.000 0.910 339 E CA -0.614 55.884 56.400 0.164 0.000 0.757 339 E CB 2.074 31.899 29.700 0.208 0.000 1.218 339 E HN 0.525 nan 8.360 nan 0.000 0.435 340 T N 3.653 118.296 114.554 0.149 0.000 2.817 340 T HA 0.468 4.818 4.350 0.000 0.000 0.293 340 T C -0.329 174.455 174.700 0.140 0.000 0.964 340 T CA -0.625 61.559 62.100 0.140 0.000 1.085 340 T CB 0.568 69.484 68.868 0.079 0.000 0.921 340 T HN 0.198 nan 8.240 nan 0.000 0.502 341 R N 2.123 122.736 120.500 0.189 0.000 2.744 341 R HA 0.371 4.711 4.340 0.000 0.000 0.279 341 R C -0.717 175.647 176.300 0.106 0.000 0.977 341 R CA -0.733 55.435 56.100 0.114 0.000 0.906 341 R CB 2.119 32.461 30.300 0.069 0.000 1.197 341 R HN 0.673 nan 8.270 nan 0.000 0.463 342 E N 2.175 122.400 120.200 0.041 0.000 2.267 342 E HA 0.131 4.481 4.350 0.000 0.000 0.241 342 E C 0.361 176.967 176.600 0.009 0.000 0.950 342 E CA -0.475 55.945 56.400 0.033 0.000 0.776 342 E CB 1.333 31.043 29.700 0.017 0.000 1.207 342 E HN 0.385 nan 8.360 nan 0.000 0.436 343 V N -0.694 119.234 119.914 0.024 0.000 3.139 343 V HA 0.063 4.183 4.120 0.000 0.000 0.307 343 V C 1.954 178.049 176.094 0.003 0.000 1.095 343 V CA 0.385 62.681 62.300 -0.008 0.000 1.160 343 V CB 0.198 32.027 31.823 0.011 0.000 1.003 343 V HN 0.571 nan 8.190 nan 0.000 0.489 344 L N 2.846 124.063 121.223 -0.009 0.000 2.123 344 L HA -0.086 4.254 4.340 0.000 0.000 0.217 344 L C 2.630 179.504 176.870 0.006 0.000 1.081 344 L CA 3.426 58.264 54.840 -0.004 0.000 0.772 344 L CB -2.304 39.751 42.059 -0.007 0.000 0.890 344 L HN 1.263 nan 8.230 nan 0.000 0.437 345 G N -1.135 107.673 108.800 0.014 0.000 2.524 345 G HA2 0.249 4.209 3.960 0.000 0.000 0.215 345 G HA3 0.249 4.209 3.960 0.000 0.000 0.215 345 G C 0.872 175.785 174.900 0.022 0.000 1.239 345 G CA 2.479 47.591 45.100 0.020 0.000 0.798 345 G HN 1.839 nan 8.290 nan 0.000 0.557 346 V N -5.339 114.596 119.914 0.035 0.000 3.242 346 V HA 0.834 4.954 4.120 0.000 0.000 0.298 346 V C -0.519 175.603 176.094 0.047 0.000 1.352 346 V CA -0.647 61.672 62.300 0.033 0.000 1.052 346 V CB 1.171 33.010 31.823 0.026 0.000 1.101 346 V HN 0.586 nan 8.190 nan 0.000 0.446 347 K N 1.461 121.880 120.400 0.032 0.000 2.310 347 K HA 0.806 5.126 4.320 0.000 0.000 0.290 347 K C -0.155 176.455 176.600 0.016 0.000 1.077 347 K CA -0.077 56.231 56.287 0.036 0.000 0.922 347 K CB 0.583 33.097 32.500 0.022 0.000 1.057 347 K HN 1.073 nan 8.250 nan 0.000 0.479 348 R N 1.418 121.930 120.500 0.020 0.000 2.808 348 R HA 0.356 4.696 4.340 0.000 0.000 0.272 348 R C -1.527 174.689 176.300 -0.141 0.000 0.995 348 R CA -0.687 55.347 56.100 -0.110 0.000 0.917 348 R CB 1.630 31.787 30.300 -0.238 0.000 1.217 348 R HN 0.695 nan 8.270 nan 0.000 0.471 349 D N 1.579 121.855 120.400 -0.207 0.000 2.210 349 D HA 0.243 4.883 4.640 0.000 0.000 0.249 349 D C -1.055 175.065 176.300 -0.301 0.000 1.062 349 D CA 0.390 54.319 54.000 -0.118 0.000 0.891 349 D CB 1.046 41.819 40.800 -0.045 0.000 1.186 349 D HN 0.323 nan 8.370 nan 0.000 0.432 350 Y N 0.330 120.693 120.300 0.106 0.000 2.425 350 Y HA 0.304 4.854 4.550 0.000 0.000 0.344 350 Y C 0.114 176.076 175.900 0.102 0.000 0.969 350 Y CA -0.949 57.239 58.100 0.147 0.000 1.052 350 Y CB 1.958 40.596 38.460 0.297 0.000 1.215 350 Y HN 0.175 nan 8.280 nan 0.000 0.451 351 L N 4.621 125.976 121.223 0.219 0.000 2.278 351 L HA 0.514 4.854 4.340 0.000 0.000 0.287 351 L C -1.194 175.698 176.870 0.036 0.000 1.072 351 L CA -0.566 54.355 54.840 0.135 0.000 0.819 351 L CB 0.191 42.342 42.059 0.153 0.000 1.176 351 L HN 0.451 nan 8.230 nan 0.000 0.435 352 V N 7.037 126.869 119.914 -0.137 0.000 2.364 352 V HA 0.390 4.510 4.120 0.000 0.000 0.272 352 V C 0.302 176.212 176.094 -0.307 0.000 1.036 352 V CA -0.271 61.805 62.300 -0.374 0.000 0.880 352 V CB 1.252 32.777 31.823 -0.497 0.000 0.991 352 V HN 0.662 nan 8.190 nan 0.000 0.460 353 L N 4.803 125.878 121.223 -0.246 0.000 2.283 353 L HA 0.751 5.091 4.340 0.000 0.000 0.259 353 L C -0.171 176.563 176.870 -0.227 0.000 1.027 353 L CA -0.937 53.777 54.840 -0.210 0.000 0.828 353 L CB 2.268 44.239 42.059 -0.147 0.000 1.380 353 L HN 0.465 nan 8.230 nan 0.000 0.425 354 R N 0.486 120.812 120.500 -0.290 0.000 2.514 354 R HA 0.453 4.793 4.340 0.000 0.000 0.296 354 R C -1.983 174.117 176.300 -0.333 0.000 1.012 354 R CA -0.567 55.406 56.100 -0.211 0.000 0.897 354 R CB 1.435 31.645 30.300 -0.151 0.000 1.184 354 R HN 0.440 nan 8.270 nan 0.000 0.440 355 Y N 1.924 122.217 120.300 -0.012 0.000 2.341 355 Y HA 0.302 4.852 4.550 0.000 0.000 0.337 355 Y C 0.853 176.751 175.900 -0.003 0.000 1.014 355 Y CA -0.229 57.869 58.100 -0.002 0.000 1.111 355 Y CB 1.438 39.900 38.460 0.003 0.000 1.194 355 Y HN 0.559 nan 8.280 nan 0.000 0.462 356 K N 1.192 121.668 120.400 0.126 0.000 2.524 356 K HA 0.385 4.705 4.320 0.000 0.000 0.279 356 K C 1.216 177.853 176.600 0.061 0.000 0.993 356 K CA 0.400 56.725 56.287 0.063 0.000 1.030 356 K CB -0.856 31.674 32.500 0.049 0.000 0.891 356 K HN 1.446 nan 8.250 nan 0.000 0.488 357 G N -0.878 107.945 108.800 0.038 0.000 2.168 357 G HA2 0.079 4.039 3.960 0.000 0.000 0.263 357 G HA3 0.079 4.039 3.960 0.000 0.000 0.263 357 G C 0.324 175.246 174.900 0.037 0.000 0.977 357 G CA 1.581 46.700 45.100 0.032 0.000 0.659 357 G HN 1.896 nan 8.290 nan 0.000 0.533 358 E N -0.670 119.560 120.200 0.050 0.000 2.393 358 E HA 0.859 5.209 4.350 0.000 0.000 0.265 358 E C 0.682 177.313 176.600 0.052 0.000 0.941 358 E CA -0.005 56.429 56.400 0.057 0.000 0.801 358 E CB 0.404 30.155 29.700 0.085 0.000 1.313 358 E HN 1.650 nan 8.360 nan 0.000 0.435 359 G N 0.263 109.096 108.800 0.055 0.000 2.636 359 G HA2 0.419 4.379 3.960 0.000 0.000 0.246 359 G HA3 0.419 4.379 3.960 0.000 0.000 0.246 359 G C -0.033 174.898 174.900 0.051 0.000 1.216 359 G CA -0.241 44.892 45.100 0.054 0.000 0.854 359 G HN 0.563 nan 8.290 nan 0.000 0.572 360 K N -0.533 119.885 120.400 0.029 0.000 2.414 360 K HA 0.189 4.509 4.320 0.000 0.000 0.272 360 K C -0.170 176.418 176.600 -0.020 0.000 0.993 360 K CA 0.063 56.314 56.287 -0.060 0.000 0.964 360 K CB 0.895 33.304 32.500 -0.153 0.000 0.925 360 K HN 0.222 nan 8.250 nan 0.000 0.487 361 L N 4.011 125.176 121.223 -0.096 0.000 2.298 361 L HA 0.278 4.618 4.340 0.000 0.000 0.284 361 L C -1.312 175.509 176.870 -0.081 0.000 1.013 361 L CA -0.843 54.012 54.840 0.025 0.000 0.824 361 L CB 0.532 42.672 42.059 0.136 0.000 1.221 361 L HN 0.615 nan 8.230 nan 0.000 0.418 362 Y N 5.185 125.501 120.300 0.026 0.000 2.676 362 Y HA 0.199 4.749 4.550 -0.000 0.000 0.338 362 Y C 0.195 176.223 175.900 0.212 0.000 1.057 362 Y CA -0.701 57.435 58.100 0.060 0.000 1.314 362 Y CB 0.479 38.812 38.460 -0.210 0.000 1.164 362 Y HN 0.318 nan 8.280 nan 0.000 0.509 363 L N 6.444 127.843 121.223 0.293 0.000 2.418 363 L HA 0.218 4.558 4.340 0.000 0.000 0.274 363 L C -2.238 174.810 176.870 0.296 0.000 1.135 363 L CA -1.636 53.357 54.840 0.255 0.000 0.870 363 L CB 0.695 42.852 42.059 0.164 0.000 1.154 363 L HN 0.330 nan 8.230 nan 0.000 0.462 364 P HA 0.038 nan 4.420 nan 0.000 0.275 364 P C -0.279 176.980 177.300 -0.067 0.000 1.227 364 P CA -0.349 62.737 63.100 -0.024 0.000 0.781 364 P CB 0.912 32.623 31.700 0.019 0.000 0.906 365 V N 4.273 124.086 119.914 -0.170 0.000 2.370 365 V HA 0.110 4.230 4.120 0.000 0.000 0.257 365 V C 0.163 176.215 176.094 -0.071 0.000 1.064 365 V CA 0.722 62.970 62.300 -0.087 0.000 0.975 365 V CB -0.965 30.805 31.823 -0.089 0.000 1.067 365 V HN 0.529 nan 8.190 nan 0.000 0.485 366 E N 3.312 123.493 120.200 -0.033 0.000 2.459 366 E HA 0.256 4.606 4.350 0.000 0.000 0.275 366 E C -0.178 176.417 176.600 -0.009 0.000 0.987 366 E CA -0.785 55.602 56.400 -0.022 0.000 0.828 366 E CB 1.468 31.159 29.700 -0.016 0.000 1.428 366 E HN 0.398 nan 8.360 nan 0.000 0.457 367 Q N 0.754 120.550 119.800 -0.006 0.000 2.049 367 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 367 Q C 1.435 177.436 176.000 0.002 0.000 0.971 367 Q CA 1.834 57.636 55.803 -0.002 0.000 0.833 367 Q CB -0.081 28.655 28.738 -0.003 0.000 0.896 367 Q HN 0.598 nan 8.270 nan 0.000 0.434 368 L N -0.696 120.529 121.223 0.004 0.000 2.818 368 L HA 0.564 4.904 4.340 0.000 0.000 0.243 368 L C -1.692 175.185 176.870 0.012 0.000 1.185 368 L CA -1.526 53.318 54.840 0.007 0.000 0.988 368 L CB -0.620 41.442 42.059 0.005 0.000 1.292 368 L HN -0.081 nan 8.230 nan 0.000 0.519 369 P HA 0.121 nan 4.420 nan 0.000 0.266 369 P C 0.832 178.146 177.300 0.024 0.000 1.195 369 P CA 0.108 63.222 63.100 0.024 0.000 0.768 369 P CB 0.985 32.706 31.700 0.034 0.000 0.838 370 L N 0.795 122.032 121.223 0.024 0.000 2.418 370 L HA 0.082 4.422 4.340 0.000 0.000 0.218 370 L C 1.015 177.899 176.870 0.024 0.000 1.125 370 L CA 0.277 55.128 54.840 0.020 0.000 0.835 370 L CB -0.627 41.442 42.059 0.016 0.000 0.953 370 L HN 0.289 nan 8.230 nan 0.000 0.454 371 L N 0.053 121.296 121.223 0.034 0.000 2.469 371 L HA 0.280 4.620 4.340 0.000 0.000 0.253 371 L C 0.213 177.100 176.870 0.028 0.000 1.143 371 L CA -0.622 54.238 54.840 0.033 0.000 0.804 371 L CB 0.383 42.470 42.059 0.046 0.000 1.214 371 L HN 0.006 nan 8.230 nan 0.000 0.476 372 K N 1.040 121.446 120.400 0.010 0.000 2.110 372 K HA 0.500 4.820 4.320 0.000 0.000 0.263 372 K C -0.706 175.848 176.600 -0.077 0.000 0.975 372 K CA -0.765 55.506 56.287 -0.026 0.000 0.895 372 K CB 1.537 34.018 32.500 -0.032 0.000 1.060 372 K HN 0.507 nan 8.250 nan 0.000 0.448 373 R N -0.359 120.048 120.500 -0.155 0.000 2.854 373 R HA 0.535 4.875 4.340 0.000 0.000 0.271 373 R C -1.192 174.839 176.300 -0.448 0.000 0.996 373 R CA -0.650 55.191 56.100 -0.431 0.000 0.961 373 R CB 1.248 31.355 30.300 -0.322 0.000 1.182 373 R HN 0.804 nan 8.270 nan 0.000 0.479 374 H N 1.408 120.061 119.070 -0.695 0.000 3.177 374 H HA 0.539 5.095 4.556 0.000 0.000 0.314 374 H C -2.818 172.338 175.328 -0.287 0.000 1.059 374 H CA -1.493 54.340 56.048 -0.359 0.000 1.515 374 H CB 1.352 30.983 29.762 -0.218 0.000 1.672 374 H HN 0.742 nan 8.280 nan 0.000 0.514 375 P HA 0.000 nan 4.420 nan 0.000 0.216 375 P CA 0.000 63.102 63.100 0.004 0.000 0.800 375 P CB 0.000 31.756 31.700 0.093 0.000 0.726