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_F DATA FIRST_RESID 333 DATA SEQUENCE GQYLGLETXX XXXXXRDYLV LRYKGEGKLY LPVEQLP 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 333 G HA2 0.000 nan 3.960 nan 0.000 0.244 333 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 333 G C 0.000 174.951 174.900 0.085 0.000 0.946 333 G CA 0.000 45.254 45.100 0.256 0.000 0.502 334 Q N -1.424 118.383 119.800 0.011 0.000 2.484 334 Q HA 0.685 5.025 4.340 0.000 0.000 0.285 334 Q C -1.840 174.176 176.000 0.028 0.000 1.097 334 Q CA -1.095 54.728 55.803 0.033 0.000 0.802 334 Q CB 2.755 31.511 28.738 0.030 0.000 1.444 334 Q HN 0.717 nan 8.270 nan 0.000 0.429 335 Y N 1.750 122.017 120.300 -0.056 0.000 2.353 335 Y HA 0.452 5.002 4.550 0.000 0.000 0.340 335 Y C -1.324 174.548 175.900 -0.046 0.000 0.972 335 Y CA -0.835 57.230 58.100 -0.058 0.000 1.157 335 Y CB 0.853 39.292 38.460 -0.035 0.000 1.157 335 Y HN 0.628 nan 8.280 nan 0.000 0.495 336 L N 7.023 127.933 121.223 -0.521 0.000 3.096 336 L HA 0.610 4.950 4.340 0.000 0.000 0.272 336 L C 0.513 177.058 176.870 -0.542 0.000 1.311 336 L CA 0.157 54.745 54.840 -0.421 0.000 0.943 336 L CB 0.302 42.222 42.059 -0.231 0.000 1.348 336 L HN 0.977 nan 8.230 nan 0.000 0.562 337 G N -0.497 107.678 108.800 -1.041 0.000 2.757 337 G HA2 0.194 4.154 3.960 0.000 0.000 0.638 337 G HA3 0.194 4.154 3.960 0.000 0.000 0.638 337 G C -0.982 173.668 174.900 -0.416 0.000 1.344 337 G CA -0.483 44.250 45.100 -0.612 0.000 0.855 337 G HN 0.659 nan 8.290 nan 0.000 0.537 338 L N -0.665 120.506 121.223 -0.086 0.000 2.377 338 L HA 0.912 5.252 4.340 0.000 0.000 0.270 338 L C 0.099 177.015 176.870 0.076 0.000 0.991 338 L CA -0.292 54.584 54.840 0.060 0.000 0.851 338 L CB 1.243 43.394 42.059 0.154 0.000 1.218 338 L HN 0.851 nan 8.230 nan 0.000 0.420 339 E N 1.797 122.077 120.200 0.132 0.000 2.115 339 E HA 0.513 4.863 4.350 0.000 0.000 0.282 339 E C 0.269 176.908 176.600 0.065 0.000 0.987 339 E CA -0.230 56.239 56.400 0.114 0.000 0.797 339 E CB 1.594 31.393 29.700 0.165 0.000 1.086 339 E HN 0.808 nan 8.360 nan 0.000 0.397 349 D N 0.788 120.830 120.400 -0.596 0.000 2.193 349 D HA 0.573 5.213 4.640 0.000 0.000 0.244 349 D C -0.764 175.292 176.300 -0.408 0.000 1.064 349 D CA -0.408 53.320 54.000 -0.455 0.000 0.845 349 D CB 0.884 41.579 40.800 -0.175 0.000 1.148 349 D HN 0.402 nan 8.370 nan 0.000 0.464 350 Y N -1.491 118.840 120.300 0.053 0.000 2.774 350 Y HA 0.378 4.928 4.550 -0.000 0.000 0.346 350 Y C -1.239 174.713 175.900 0.087 0.000 1.222 350 Y CA -1.753 56.391 58.100 0.073 0.000 1.088 350 Y CB -0.194 38.316 38.460 0.083 0.000 1.354 350 Y HN 0.166 nan 8.280 nan 0.000 0.455 351 L N 1.715 123.109 121.223 0.286 0.000 2.506 351 L HA 0.320 4.660 4.340 0.000 0.000 0.281 351 L C -0.033 176.859 176.870 0.037 0.000 1.228 351 L CA 0.035 54.968 54.840 0.156 0.000 0.850 351 L CB 0.351 42.501 42.059 0.151 0.000 1.110 351 L HN 0.541 nan 8.230 nan 0.000 0.496 352 V N 5.399 125.247 119.914 -0.110 0.000 2.311 352 V HA 0.349 4.469 4.120 0.000 0.000 0.275 352 V C 0.062 175.962 176.094 -0.324 0.000 1.022 352 V CA -0.528 61.596 62.300 -0.293 0.000 0.830 352 V CB 1.034 32.709 31.823 -0.247 0.000 1.012 352 V HN 0.422 nan 8.190 nan 0.000 0.452 353 L N 5.593 126.586 121.223 -0.384 0.000 2.287 353 L HA 0.608 4.948 4.340 0.000 0.000 0.287 353 L C 0.205 176.827 176.870 -0.412 0.000 1.022 353 L CA -0.480 54.145 54.840 -0.359 0.000 0.814 353 L CB 1.746 43.562 42.059 -0.405 0.000 1.217 353 L HN 0.592 nan 8.230 nan 0.000 0.420 354 R N 3.304 123.625 120.500 -0.297 0.000 2.255 354 R HA 0.394 4.734 4.340 0.000 0.000 0.326 354 R C -1.374 174.840 176.300 -0.144 0.000 0.986 354 R CA -0.322 55.653 56.100 -0.207 0.000 0.847 354 R CB 0.828 31.058 30.300 -0.116 0.000 1.111 354 R HN 0.457 nan 8.270 nan 0.000 0.452 355 Y N 2.617 122.884 120.300 -0.055 0.000 2.352 355 Y HA 0.226 4.776 4.550 -0.000 0.000 0.326 355 Y C 0.433 176.316 175.900 -0.028 0.000 1.166 355 Y CA -1.042 57.037 58.100 -0.035 0.000 1.182 355 Y CB 1.588 40.028 38.460 -0.033 0.000 1.216 355 Y HN 0.308 nan 8.280 nan 0.000 0.474 356 K N 1.732 122.234 120.400 0.169 0.000 2.395 356 K HA 0.116 4.436 4.320 0.000 0.000 0.283 356 K C 0.539 177.169 176.600 0.051 0.000 1.068 356 K CA 0.866 57.198 56.287 0.074 0.000 1.039 356 K CB -0.061 32.464 32.500 0.041 0.000 0.924 356 K HN 1.015 nan 8.250 nan 0.000 0.468 357 G N 2.929 111.754 108.800 0.042 0.000 2.142 357 G HA2 -0.250 3.710 3.960 0.000 0.000 0.225 357 G HA3 -0.250 3.710 3.960 0.000 0.000 0.225 357 G C 0.310 175.228 174.900 0.029 0.000 1.015 357 G CA 0.466 45.581 45.100 0.025 0.000 0.716 357 G HN 0.796 nan 8.290 nan 0.000 0.508 358 E N -2.186 118.043 120.200 0.049 0.000 2.614 358 E HA 0.469 4.819 4.350 0.000 0.000 0.201 358 E C 1.175 177.799 176.600 0.040 0.000 0.889 358 E CA 0.582 57.011 56.400 0.048 0.000 1.564 358 E CB 0.904 30.645 29.700 0.068 0.000 1.623 358 E HN 1.763 nan 8.360 nan 0.000 0.898 359 G N 1.071 109.891 108.800 0.033 0.000 2.247 359 G HA2 0.035 3.995 3.960 0.000 0.000 0.229 359 G HA3 0.035 3.995 3.960 0.000 0.000 0.229 359 G C -1.657 173.220 174.900 -0.038 0.000 1.345 359 G CA -0.677 44.427 45.100 0.006 0.000 1.100 359 G HN 0.010 nan 8.290 nan 0.000 0.473 360 K N -0.180 120.177 120.400 -0.070 0.000 2.345 360 K HA 0.638 4.958 4.320 0.000 0.000 0.255 360 K C -1.227 175.229 176.600 -0.240 0.000 0.934 360 K CA -0.728 55.433 56.287 -0.209 0.000 0.801 360 K CB 2.318 34.655 32.500 -0.271 0.000 1.137 360 K HN 0.417 nan 8.250 nan 0.000 0.424 361 L N 3.575 124.586 121.223 -0.354 0.000 2.307 361 L HA 0.381 4.721 4.340 0.000 0.000 0.282 361 L C -1.515 175.063 176.870 -0.487 0.000 1.051 361 L CA -0.173 54.484 54.840 -0.305 0.000 0.804 361 L CB 0.545 42.425 42.059 -0.298 0.000 1.197 361 L HN 0.472 nan 8.230 nan 0.000 0.431 362 Y N 5.730 125.890 120.300 -0.233 0.000 2.388 362 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 362 Y C -0.730 174.869 175.900 -0.502 0.000 0.963 362 Y CA -0.931 56.947 58.100 -0.370 0.000 1.240 362 Y CB 1.116 39.310 38.460 -0.443 0.000 1.118 362 Y HN 0.422 nan 8.280 nan 0.000 0.484 363 L N 3.080 124.153 121.223 -0.250 0.000 2.322 363 L HA 0.795 5.135 4.340 0.000 0.000 0.281 363 L C -2.947 173.919 176.870 -0.008 0.000 1.014 363 L CA -2.938 51.806 54.840 -0.160 0.000 0.815 363 L CB 0.694 42.715 42.059 -0.062 0.000 1.247 363 L HN 0.195 nan 8.230 nan 0.000 0.421 364 P HA 0.040 nan 4.420 nan 0.000 0.265 364 P C 1.051 178.530 177.300 0.298 0.000 1.187 364 P CA 0.371 63.758 63.100 0.478 0.000 0.766 364 P CB 0.582 32.448 31.700 0.276 0.000 0.820 365 V N 2.272 122.341 119.914 0.259 0.000 2.626 365 V HA -0.218 3.902 4.120 0.000 0.000 0.252 365 V C 2.104 178.252 176.094 0.090 0.000 1.067 365 V CA 2.554 64.935 62.300 0.135 0.000 1.081 365 V CB -1.885 29.976 31.823 0.063 0.000 0.686 365 V HN 0.520 nan 8.190 nan 0.000 0.468 366 E N -0.218 120.035 120.200 0.088 0.000 2.505 366 E HA 0.388 4.738 4.350 0.000 0.000 0.197 366 E C 1.081 177.718 176.600 0.062 0.000 1.111 366 E CA 0.935 57.372 56.400 0.061 0.000 0.887 366 E CB -1.077 28.655 29.700 0.054 0.000 0.913 366 E HN 1.348 nan 8.360 nan 0.000 0.517 367 Q N 0.666 120.511 119.800 0.074 0.000 2.327 367 Q HA 0.663 5.003 4.340 0.000 0.000 0.270 367 Q C -0.089 175.940 176.000 0.048 0.000 1.022 367 Q CA -0.804 55.036 55.803 0.062 0.000 0.773 367 Q CB 1.046 29.828 28.738 0.073 0.000 1.251 367 Q HN 0.328 nan 8.270 nan 0.000 0.457 368 L N 3.622 124.867 121.223 0.036 0.000 2.499 368 L HA 0.270 4.610 4.340 0.000 0.000 0.281 368 L C -1.176 175.713 176.870 0.032 0.000 1.234 368 L CA -0.870 53.988 54.840 0.029 0.000 0.839 368 L CB 0.232 42.306 42.059 0.024 0.000 1.104 368 L HN 0.754 nan 8.230 nan 0.000 0.500 369 P HA 0.000 nan 4.420 nan 0.000 0.216 369 P CA 0.000 63.119 63.100 0.032 0.000 0.800 369 P CB 0.000 31.722 31.700 0.036 0.000 0.726