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_X DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILMKLK ESLELMELV 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 353 D HA 0.000 nan 4.640 nan 0.000 0.175 353 D C 0.000 176.307 176.300 0.011 0.000 2.045 353 D CA 0.000 54.001 54.000 0.002 0.000 0.868 353 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 354 T N 1.620 116.099 114.554 -0.125 0.000 2.829 354 T HA 0.616 4.966 4.350 -0.000 0.000 0.282 354 T C -0.655 173.836 174.700 -0.349 0.000 0.990 354 T CA -0.271 61.744 62.100 -0.142 0.000 1.028 354 T CB 0.577 69.364 68.868 -0.135 0.000 0.951 354 T HN 0.126 nan 8.240 nan 0.000 0.460 355 Y N 0.576 120.685 120.300 -0.320 0.000 2.598 355 Y HA 0.591 5.141 4.550 -0.000 0.000 0.340 355 Y C -0.868 174.698 175.900 -0.556 0.000 1.038 355 Y CA -1.266 56.681 58.100 -0.255 0.000 1.100 355 Y CB 1.617 40.010 38.460 -0.111 0.000 1.281 355 Y HN 0.569 nan 8.280 nan 0.000 0.488 356 Y N 1.686 122.098 120.300 0.186 0.000 2.329 356 Y HA 0.459 5.009 4.550 -0.000 0.000 0.328 356 Y C -1.085 174.885 175.900 0.118 0.000 0.992 356 Y CA -0.805 57.367 58.100 0.122 0.000 1.151 356 Y CB 1.628 40.132 38.460 0.074 0.000 1.150 356 Y HN 0.361 nan 8.280 nan 0.000 0.450 357 L N 4.345 125.687 121.223 0.199 0.000 2.257 357 L HA 0.411 4.751 4.340 -0.000 0.000 0.290 357 L C -0.120 176.849 176.870 0.165 0.000 1.044 357 L CA -0.293 54.635 54.840 0.146 0.000 0.810 357 L CB 1.190 43.300 42.059 0.085 0.000 1.193 357 L HN 0.657 nan 8.230 nan 0.000 0.425 358 Q N 3.634 123.514 119.800 0.134 0.000 2.304 358 Q HA 0.487 4.827 4.340 -0.000 0.000 0.260 358 Q C -1.557 174.508 176.000 0.109 0.000 0.965 358 Q CA -0.282 55.590 55.803 0.115 0.000 0.898 358 Q CB 0.920 29.707 28.738 0.081 0.000 1.196 358 Q HN 0.605 nan 8.270 nan 0.000 0.402 359 V N 2.814 122.802 119.914 0.124 0.000 2.623 359 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 359 V C -0.144 176.006 176.094 0.094 0.000 1.054 359 V CA -0.734 61.643 62.300 0.128 0.000 0.882 359 V CB 1.436 33.389 31.823 0.217 0.000 1.002 359 V HN 0.856 nan 8.190 nan 0.000 0.424 360 R N 2.308 122.849 120.500 0.068 0.000 2.234 360 R HA 0.777 5.117 4.340 -0.000 0.000 0.324 360 R C 0.639 176.969 176.300 0.051 0.000 1.054 360 R CA 0.207 56.333 56.100 0.044 0.000 0.912 360 R CB 0.690 31.009 30.300 0.032 0.000 1.030 360 R HN 2.461 nan 8.270 nan 0.000 0.455 361 G N 1.167 109.990 108.800 0.038 0.000 2.907 361 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 361 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 361 G C 0.504 175.450 174.900 0.077 0.000 1.115 361 G CA 0.105 45.231 45.100 0.043 0.000 0.760 361 G HN 0.911 nan 8.290 nan 0.000 0.620 362 R N 1.057 121.591 120.500 0.057 0.000 2.120 362 R HA 0.030 4.370 4.340 -0.000 0.000 0.234 362 R C 2.920 179.316 176.300 0.160 0.000 1.123 362 R CA 2.719 58.879 56.100 0.099 0.000 0.975 362 R CB -0.280 30.050 30.300 0.049 0.000 0.866 362 R HN 0.973 nan 8.270 nan 0.000 0.446 363 E N 1.115 121.375 120.200 0.099 0.000 2.038 363 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 363 E C 1.635 178.286 176.600 0.085 0.000 1.000 363 E CA 1.703 58.151 56.400 0.080 0.000 0.803 363 E CB -0.890 28.840 29.700 0.050 0.000 0.750 363 E HN 0.433 nan 8.360 nan 0.000 0.448 364 N N -0.669 118.084 118.700 0.090 0.000 2.244 364 N HA -0.031 4.709 4.740 -0.000 0.000 0.183 364 N C 1.522 177.089 175.510 0.096 0.000 1.016 364 N CA 1.193 54.288 53.050 0.075 0.000 0.866 364 N CB -0.472 38.055 38.487 0.067 0.000 0.980 364 N HN 0.507 nan 8.380 nan 0.000 0.430 365 F N 2.308 122.265 119.950 0.012 0.000 2.102 365 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 365 F C 2.050 177.857 175.800 0.012 0.000 1.105 365 F CA 1.360 59.368 58.000 0.015 0.000 1.239 365 F CB 0.053 39.064 39.000 0.018 0.000 0.991 365 F HN -0.063 nan 8.300 nan 0.000 0.474 366 E N 0.638 120.877 120.200 0.064 0.000 2.106 366 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 366 E C 2.446 178.984 176.600 -0.103 0.000 0.984 366 E CA 1.453 57.826 56.400 -0.044 0.000 0.806 366 E CB -0.515 29.228 29.700 0.072 0.000 0.750 366 E HN 0.523 nan 8.360 nan 0.000 0.458 367 I N 0.819 121.355 120.570 -0.056 0.000 2.226 367 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 367 I C 2.399 178.460 176.117 -0.094 0.000 1.100 367 I CA 0.920 62.187 61.300 -0.055 0.000 1.374 367 I CB -0.220 37.766 38.000 -0.022 0.000 1.057 367 I HN 0.023 nan 8.210 nan 0.000 0.413 368 L N -0.654 120.492 121.223 -0.129 0.000 2.217 368 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 368 L C 2.527 179.277 176.870 -0.200 0.000 1.107 368 L CA 0.817 55.572 54.840 -0.142 0.000 0.783 368 L CB -0.340 41.647 42.059 -0.120 0.000 0.919 368 L HN 0.296 nan 8.230 nan 0.000 0.442 369 M N -0.247 119.164 119.600 -0.314 0.000 2.117 369 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 369 M C 2.189 178.392 176.300 -0.162 0.000 1.065 369 M CA 1.755 56.876 55.300 -0.298 0.000 1.114 369 M CB -0.147 32.209 32.600 -0.405 0.000 1.361 369 M HN -0.098 nan 8.290 nan 0.000 0.408 370 K N 0.230 120.554 120.400 -0.128 0.000 2.026 370 K HA -0.067 4.253 4.320 -0.000 0.000 0.208 370 K C 2.075 178.634 176.600 -0.068 0.000 1.048 370 K CA 1.564 57.804 56.287 -0.079 0.000 0.929 370 K CB -1.009 31.456 32.500 -0.058 0.000 0.713 370 K HN 0.442 nan 8.250 nan 0.000 0.439 371 L N 1.039 122.218 121.223 -0.073 0.000 2.083 371 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 371 L C 2.698 179.531 176.870 -0.062 0.000 1.083 371 L CA 1.265 56.069 54.840 -0.060 0.000 0.752 371 L CB -0.427 41.598 42.059 -0.056 0.000 0.899 371 L HN 0.207 nan 8.230 nan 0.000 0.433 372 K N 0.732 121.084 120.400 -0.079 0.000 2.026 372 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 372 K C 1.901 178.465 176.600 -0.059 0.000 1.048 372 K CA 1.662 57.905 56.287 -0.073 0.000 0.929 372 K CB -0.008 32.438 32.500 -0.090 0.000 0.713 372 K HN 0.300 nan 8.250 nan 0.000 0.439 373 E N 0.129 120.293 120.200 -0.060 0.000 2.110 373 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 373 E C 2.073 178.651 176.600 -0.037 0.000 0.988 373 E CA 1.482 57.855 56.400 -0.045 0.000 0.804 373 E CB 0.031 29.705 29.700 -0.044 0.000 0.745 373 E HN 0.269 nan 8.360 nan 0.000 0.458 374 S N 0.944 116.620 115.700 -0.039 0.000 2.356 374 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 374 S C 2.023 176.604 174.600 -0.031 0.000 1.032 374 S CA 0.836 59.017 58.200 -0.032 0.000 1.005 374 S CB -0.224 62.957 63.200 -0.032 0.000 0.867 374 S HN 0.186 nan 8.310 nan 0.000 0.449 375 L N 1.193 122.395 121.223 -0.036 0.000 2.042 375 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 375 L C 2.581 179.432 176.870 -0.031 0.000 1.076 375 L CA 1.418 56.237 54.840 -0.035 0.000 0.749 375 L CB -0.629 41.405 42.059 -0.042 0.000 0.893 375 L HN 0.344 nan 8.230 nan 0.000 0.432 376 E N 0.103 120.284 120.200 -0.032 0.000 2.077 376 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 376 E C 2.340 178.927 176.600 -0.021 0.000 0.989 376 E CA 1.058 57.442 56.400 -0.026 0.000 0.800 376 E CB -0.106 29.578 29.700 -0.027 0.000 0.746 376 E HN 0.437 nan 8.360 nan 0.000 0.452 377 L N 0.054 121.265 121.223 -0.021 0.000 2.046 377 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 377 L C 2.527 179.387 176.870 -0.016 0.000 1.077 377 L CA 1.041 55.870 54.840 -0.017 0.000 0.747 377 L CB -0.353 41.696 42.059 -0.017 0.000 0.896 377 L HN 0.218 nan 8.230 nan 0.000 0.432 378 M N -0.636 118.953 119.600 -0.018 0.000 2.159 378 M HA -0.219 4.261 4.480 -0.000 0.000 0.263 378 M C 1.905 178.196 176.300 -0.016 0.000 1.063 378 M CA 1.724 57.013 55.300 -0.017 0.000 1.110 378 M CB -0.372 32.217 32.600 -0.019 0.000 1.374 378 M HN 0.189 nan 8.290 nan 0.000 0.411 379 E N 0.049 120.239 120.200 -0.018 0.000 2.371 379 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 379 E C 1.746 178.338 176.600 -0.013 0.000 1.012 379 E CA 0.245 56.635 56.400 -0.017 0.000 0.860 379 E CB 0.074 29.762 29.700 -0.019 0.000 0.811 379 E HN 0.252 nan 8.360 nan 0.000 0.502 380 L N 0.422 121.637 121.223 -0.013 0.000 1.994 380 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 380 L C 0.722 177.587 176.870 -0.009 0.000 1.071 380 L CA 1.876 56.709 54.840 -0.010 0.000 0.745 380 L CB -0.181 41.872 42.059 -0.010 0.000 0.892 380 L HN 0.045 nan 8.230 nan 0.000 0.431 381 V N 0.000 119.909 119.914 -0.009 0.000 0.000 381 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 381 V CA 0.000 nan 62.300 nan 0.000 0.000 381 V CB 0.000 nan 31.823 nan 0.000 0.000 381 V HN 0.000 nan 8.190 nan 0.000 0.000