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 2wqj_1_Q DATA FIRST_RESID 352 DATA SEQUENCE EDTYYLQVRG RENFEILMKL KESLELMEL 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 352 E HA 0.000 nan 4.350 nan 0.000 0.291 352 E C 0.000 176.639 176.600 0.066 0.000 1.382 352 E CA 0.000 56.431 56.400 0.052 0.000 0.976 352 E CB 0.000 29.738 29.700 0.063 0.000 0.812 353 D N 1.032 121.494 120.400 0.103 0.000 2.341 353 D HA 0.223 4.863 4.640 -0.000 0.000 0.245 353 D C -0.703 175.663 176.300 0.111 0.000 1.106 353 D CA 0.429 54.471 54.000 0.069 0.000 0.905 353 D CB 1.178 41.977 40.800 -0.000 0.000 1.202 353 D HN 0.169 nan 8.370 nan 0.000 0.426 354 T N 2.112 116.676 114.554 0.016 0.000 2.771 354 T HA 0.249 4.599 4.350 -0.000 0.000 0.291 354 T C -0.234 174.381 174.700 -0.142 0.000 0.954 354 T CA -0.222 61.862 62.100 -0.026 0.000 1.045 354 T CB 0.123 68.956 68.868 -0.058 0.000 0.917 354 T HN 0.102 nan 8.240 nan 0.000 0.484 355 Y N 1.444 121.584 120.300 -0.267 0.000 2.453 355 Y HA 0.512 5.062 4.550 -0.000 0.000 0.326 355 Y C -0.447 175.139 175.900 -0.524 0.000 1.186 355 Y CA -1.155 56.818 58.100 -0.212 0.000 1.200 355 Y CB 1.205 39.608 38.460 -0.094 0.000 1.247 355 Y HN 0.560 nan 8.280 nan 0.000 0.482 356 Y N 2.299 122.697 120.300 0.163 0.000 2.332 356 Y HA 0.416 4.966 4.550 -0.000 0.000 0.326 356 Y C -0.963 175.010 175.900 0.121 0.000 0.978 356 Y CA -0.875 57.294 58.100 0.115 0.000 1.205 356 Y CB 1.452 39.947 38.460 0.058 0.000 1.131 356 Y HN 0.357 nan 8.280 nan 0.000 0.462 357 L N 4.413 125.757 121.223 0.201 0.000 2.265 357 L HA 0.420 4.760 4.340 -0.000 0.000 0.289 357 L C -0.137 176.828 176.870 0.159 0.000 1.033 357 L CA -0.326 54.608 54.840 0.157 0.000 0.814 357 L CB 1.176 43.301 42.059 0.111 0.000 1.203 357 L HN 0.646 nan 8.230 nan 0.000 0.423 358 Q N 3.521 123.394 119.800 0.121 0.000 2.313 358 Q HA 0.460 4.800 4.340 -0.000 0.000 0.266 358 Q C -1.504 174.546 176.000 0.083 0.000 0.989 358 Q CA -0.209 55.645 55.803 0.084 0.000 0.890 358 Q CB 0.912 29.683 28.738 0.055 0.000 1.200 358 Q HN 0.637 nan 8.270 nan 0.000 0.396 359 V N 5.104 125.059 119.914 0.069 0.000 2.569 359 V HA 0.374 4.494 4.120 -0.000 0.000 0.301 359 V C -0.526 175.588 176.094 0.035 0.000 1.044 359 V CA -0.791 61.563 62.300 0.090 0.000 0.874 359 V CB 1.730 33.684 31.823 0.217 0.000 1.002 359 V HN 0.771 nan 8.190 nan 0.000 0.424 360 R N 3.273 123.794 120.500 0.035 0.000 2.254 360 R HA 0.659 4.999 4.340 -0.000 0.000 0.318 360 R C 0.169 176.490 176.300 0.034 0.000 1.031 360 R CA 0.705 56.815 56.100 0.016 0.000 0.905 360 R CB 1.116 31.424 30.300 0.013 0.000 1.050 360 R HN 1.277 nan 8.270 nan 0.000 0.456 361 G N 3.302 112.116 108.800 0.024 0.000 3.233 361 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 361 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 361 G C 0.109 175.058 174.900 0.081 0.000 1.153 361 G CA -0.288 44.838 45.100 0.043 0.000 0.853 361 G HN 0.735 nan 8.290 nan 0.000 0.582 362 R N 0.775 121.317 120.500 0.071 0.000 2.096 362 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 362 R C 2.334 178.721 176.300 0.145 0.000 1.139 362 R CA 2.287 58.457 56.100 0.116 0.000 0.952 362 R CB -0.229 30.116 30.300 0.075 0.000 0.854 362 R HN 0.806 nan 8.270 nan 0.000 0.436 363 E N 0.109 120.364 120.200 0.091 0.000 2.038 363 E HA -0.225 4.124 4.350 -0.000 0.000 0.195 363 E C 1.529 178.174 176.600 0.075 0.000 1.000 363 E CA 1.653 58.095 56.400 0.069 0.000 0.803 363 E CB -0.087 29.639 29.700 0.045 0.000 0.750 363 E HN 0.318 nan 8.360 nan 0.000 0.448 364 N N -0.016 118.737 118.700 0.088 0.000 2.244 364 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 364 N C 1.493 177.077 175.510 0.123 0.000 1.016 364 N CA 0.798 53.899 53.050 0.084 0.000 0.866 364 N CB -0.528 38.006 38.487 0.079 0.000 0.980 364 N HN 0.223 nan 8.380 nan 0.000 0.430 365 F N 2.048 122.005 119.950 0.012 0.000 2.102 365 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 365 F C 2.018 177.825 175.800 0.012 0.000 1.105 365 F CA 1.420 59.429 58.000 0.015 0.000 1.239 365 F CB -0.237 38.774 39.000 0.019 0.000 0.991 365 F HN 0.046 nan 8.300 nan 0.000 0.474 366 E N 0.282 120.445 120.200 -0.062 0.000 2.072 366 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 366 E C 2.342 178.863 176.600 -0.132 0.000 0.985 366 E CA 1.632 57.940 56.400 -0.153 0.000 0.801 366 E CB -0.264 29.421 29.700 -0.026 0.000 0.750 366 E HN 0.459 nan 8.360 nan 0.000 0.452 367 I N 0.907 121.439 120.570 -0.064 0.000 2.226 367 I HA -0.288 3.881 4.170 -0.000 0.000 0.245 367 I C 2.250 178.322 176.117 -0.076 0.000 1.100 367 I CA 1.068 62.336 61.300 -0.052 0.000 1.374 367 I CB -0.135 37.854 38.000 -0.019 0.000 1.057 367 I HN 0.102 nan 8.210 nan 0.000 0.413 368 L N -0.519 120.652 121.223 -0.086 0.000 2.141 368 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 368 L C 2.592 179.377 176.870 -0.142 0.000 1.094 368 L CA 1.084 55.873 54.840 -0.084 0.000 0.763 368 L CB -0.351 41.688 42.059 -0.034 0.000 0.908 368 L HN 0.323 nan 8.230 nan 0.000 0.437 369 M N -0.116 119.330 119.600 -0.256 0.000 2.117 369 M HA -0.258 4.222 4.480 -0.000 0.000 0.262 369 M C 2.190 178.400 176.300 -0.151 0.000 1.065 369 M CA 1.862 57.005 55.300 -0.262 0.000 1.114 369 M CB 0.013 32.374 32.600 -0.397 0.000 1.361 369 M HN 0.069 nan 8.290 nan 0.000 0.408 370 K N 0.027 120.352 120.400 -0.125 0.000 2.097 370 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 370 K C 1.828 178.390 176.600 -0.063 0.000 1.050 370 K CA 1.103 57.342 56.287 -0.081 0.000 0.938 370 K CB -0.179 32.282 32.500 -0.065 0.000 0.718 370 K HN 0.391 nan 8.250 nan 0.000 0.442 371 L N 1.164 122.350 121.223 -0.063 0.000 2.093 371 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 371 L C 2.617 179.457 176.870 -0.050 0.000 1.085 371 L CA 1.116 55.927 54.840 -0.048 0.000 0.755 371 L CB -0.361 41.674 42.059 -0.041 0.000 0.904 371 L HN 0.175 nan 8.230 nan 0.000 0.435 372 K N 0.836 121.199 120.400 -0.061 0.000 2.057 372 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 372 K C 1.867 178.436 176.600 -0.051 0.000 1.049 372 K CA 1.654 57.906 56.287 -0.058 0.000 0.931 372 K CB 0.040 32.499 32.500 -0.068 0.000 0.714 372 K HN 0.305 nan 8.250 nan 0.000 0.440 373 E N 0.121 120.288 120.200 -0.055 0.000 2.110 373 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 373 E C 2.040 178.618 176.600 -0.036 0.000 0.988 373 E CA 1.512 57.885 56.400 -0.044 0.000 0.804 373 E CB 0.071 29.743 29.700 -0.047 0.000 0.745 373 E HN 0.244 nan 8.360 nan 0.000 0.458 374 S N 0.802 116.480 115.700 -0.037 0.000 2.355 374 S HA -0.099 4.371 4.470 -0.000 0.000 0.222 374 S C 1.986 176.569 174.600 -0.028 0.000 1.031 374 S CA 0.684 58.866 58.200 -0.030 0.000 0.993 374 S CB -0.198 62.985 63.200 -0.029 0.000 0.859 374 S HN 0.183 nan 8.310 nan 0.000 0.453 375 L N 1.306 122.510 121.223 -0.032 0.000 2.013 375 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 375 L C 2.599 179.452 176.870 -0.029 0.000 1.073 375 L CA 1.507 56.328 54.840 -0.031 0.000 0.753 375 L CB -0.582 41.455 42.059 -0.036 0.000 0.890 375 L HN 0.388 nan 8.230 nan 0.000 0.432 376 E N -0.139 120.043 120.200 -0.030 0.000 2.072 376 E HA -0.211 4.138 4.350 -0.000 0.000 0.191 376 E C 2.346 178.933 176.600 -0.021 0.000 0.985 376 E CA 0.925 57.309 56.400 -0.026 0.000 0.801 376 E CB -0.088 29.596 29.700 -0.027 0.000 0.750 376 E HN 0.438 nan 8.360 nan 0.000 0.452 377 L N 0.345 121.555 121.223 -0.021 0.000 2.046 377 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 377 L C 2.549 179.409 176.870 -0.016 0.000 1.077 377 L CA 1.056 55.885 54.840 -0.018 0.000 0.747 377 L CB -0.287 41.761 42.059 -0.018 0.000 0.896 377 L HN 0.245 nan 8.230 nan 0.000 0.432 378 M N -0.924 118.665 119.600 -0.018 0.000 2.213 378 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 378 M C 1.612 177.902 176.300 -0.016 0.000 1.062 378 M CA 1.595 56.885 55.300 -0.016 0.000 1.105 378 M CB -0.355 32.235 32.600 -0.018 0.000 1.385 378 M HN 0.234 nan 8.290 nan 0.000 0.417 379 E N 0.049 120.239 120.200 -0.017 0.000 2.489 379 E HA 0.221 4.571 4.350 -0.000 0.000 0.193 379 E C 0.399 176.991 176.600 -0.013 0.000 1.057 379 E CA 0.022 56.412 56.400 -0.016 0.000 0.866 379 E CB 0.351 30.039 29.700 -0.019 0.000 0.916 379 E HN 0.387 nan 8.360 nan 0.000 0.500 380 L N 0.000 121.215 121.223 -0.013 0.000 0.000 380 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 380 L CA 0.000 nan 54.840 nan 0.000 0.000 380 L CB 0.000 nan 42.059 nan 0.000 0.000 380 L HN 0.000 nan 8.230 nan 0.000 0.000