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_G DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILMKLK ESLELMEL 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 0.000 176.308 176.300 0.014 0.000 2.045 353 D CA 0.000 54.008 54.000 0.013 0.000 0.868 353 D CB 0.000 40.804 40.800 0.007 0.000 0.688 354 T N 2.327 116.797 114.554 -0.140 0.000 2.795 354 T HA 0.553 4.903 4.350 0.000 0.000 0.282 354 T C -0.759 173.730 174.700 -0.352 0.000 0.980 354 T CA -0.174 61.830 62.100 -0.161 0.000 1.012 354 T CB 0.256 69.025 68.868 -0.165 0.000 0.936 354 T HN 0.134 nan 8.240 nan 0.000 0.457 355 Y N 1.044 121.181 120.300 -0.273 0.000 2.549 355 Y HA 0.554 5.104 4.550 0.000 0.000 0.339 355 Y C -0.643 174.992 175.900 -0.443 0.000 1.053 355 Y CA -1.355 56.617 58.100 -0.214 0.000 1.105 355 Y CB 1.379 39.783 38.460 -0.092 0.000 1.258 355 Y HN 0.562 nan 8.280 nan 0.000 0.478 356 Y N 2.151 122.550 120.300 0.165 0.000 2.328 356 Y HA 0.461 5.011 4.550 0.000 0.000 0.336 356 Y C -0.788 175.178 175.900 0.110 0.000 0.960 356 Y CA -0.874 57.294 58.100 0.114 0.000 1.134 356 Y CB 1.504 40.010 38.460 0.077 0.000 1.166 356 Y HN 0.380 nan 8.280 nan 0.000 0.464 357 L N 4.438 125.776 121.223 0.192 0.000 2.272 357 L HA 0.395 4.735 4.340 0.000 0.000 0.289 357 L C -0.143 176.820 176.870 0.154 0.000 1.032 357 L CA -0.401 54.518 54.840 0.131 0.000 0.810 357 L CB 1.207 43.299 42.059 0.055 0.000 1.205 357 L HN 0.656 nan 8.230 nan 0.000 0.422 358 Q N 3.664 123.542 119.800 0.130 0.000 2.297 358 Q HA 0.433 4.773 4.340 0.000 0.000 0.267 358 Q C -1.487 174.580 176.000 0.112 0.000 1.006 358 Q CA -0.181 55.694 55.803 0.120 0.000 0.896 358 Q CB 0.782 29.572 28.738 0.086 0.000 1.186 358 Q HN 0.641 nan 8.270 nan 0.000 0.392 359 V N 3.451 123.451 119.914 0.144 0.000 2.577 359 V HA 0.356 4.476 4.120 0.000 0.000 0.303 359 V C -0.330 175.836 176.094 0.120 0.000 1.042 359 V CA -0.903 61.482 62.300 0.142 0.000 0.872 359 V CB 1.708 33.663 31.823 0.221 0.000 0.998 359 V HN 0.629 nan 8.190 nan 0.000 0.423 360 R N 2.833 123.383 120.500 0.083 0.000 2.221 360 R HA 0.705 5.045 4.340 0.000 0.000 0.327 360 R C 0.287 176.626 176.300 0.064 0.000 1.033 360 R CA 0.296 56.432 56.100 0.061 0.000 0.887 360 R CB 0.513 30.838 30.300 0.042 0.000 1.057 360 R HN 2.370 nan 8.270 nan 0.000 0.455 361 G N 3.127 111.959 108.800 0.054 0.000 3.209 361 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 361 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 361 G C 0.136 175.084 174.900 0.081 0.000 1.065 361 G CA -0.014 45.117 45.100 0.051 0.000 0.812 361 G HN 0.716 nan 8.290 nan 0.000 0.573 362 R N 0.924 121.452 120.500 0.047 0.000 2.148 362 R HA 0.023 4.363 4.340 0.000 0.000 0.227 362 R C 2.372 178.752 176.300 0.133 0.000 1.103 362 R CA 2.245 58.379 56.100 0.057 0.000 0.983 362 R CB -0.134 30.154 30.300 -0.019 0.000 0.874 362 R HN 0.714 nan 8.270 nan 0.000 0.451 363 E N 0.177 120.431 120.200 0.090 0.000 2.031 363 E HA -0.170 4.180 4.350 0.000 0.000 0.193 363 E C 1.526 178.186 176.600 0.100 0.000 0.994 363 E CA 1.243 57.693 56.400 0.084 0.000 0.800 363 E CB -0.264 29.466 29.700 0.051 0.000 0.752 363 E HN 0.348 nan 8.360 nan 0.000 0.447 364 N N 0.637 119.395 118.700 0.096 0.000 2.166 364 N HA -0.148 4.592 4.740 0.000 0.000 0.186 364 N C 1.592 177.166 175.510 0.106 0.000 1.019 364 N CA 0.588 53.686 53.050 0.081 0.000 0.856 364 N CB -0.572 37.956 38.487 0.068 0.000 0.993 364 N HN 0.131 nan 8.380 nan 0.000 0.426 365 F N 2.230 122.188 119.950 0.013 0.000 2.095 365 F HA -0.182 4.345 4.527 0.000 0.000 0.298 365 F C 2.140 177.949 175.800 0.014 0.000 1.104 365 F CA 1.452 59.462 58.000 0.017 0.000 1.232 365 F CB 0.087 39.099 39.000 0.020 0.000 0.987 365 F HN -0.038 nan 8.300 nan 0.000 0.475 366 E N 0.601 120.941 120.200 0.233 0.000 2.106 366 E HA -0.174 4.176 4.350 0.000 0.000 0.192 366 E C 2.422 179.021 176.600 -0.002 0.000 0.984 366 E CA 1.460 57.930 56.400 0.117 0.000 0.806 366 E CB -0.497 29.290 29.700 0.145 0.000 0.750 366 E HN 0.531 nan 8.360 nan 0.000 0.458 367 I N 0.903 121.477 120.570 0.006 0.000 2.179 367 I HA -0.288 3.882 4.170 0.000 0.000 0.242 367 I C 2.445 178.525 176.117 -0.062 0.000 1.088 367 I CA 0.979 62.268 61.300 -0.018 0.000 1.357 367 I CB -0.272 37.727 38.000 -0.002 0.000 1.051 367 I HN 0.037 nan 8.210 nan 0.000 0.409 368 L N -0.488 120.675 121.223 -0.100 0.000 2.131 368 L HA -0.235 4.105 4.340 0.000 0.000 0.210 368 L C 2.600 179.356 176.870 -0.190 0.000 1.092 368 L CA 1.224 55.979 54.840 -0.141 0.000 0.759 368 L CB -0.385 41.578 42.059 -0.161 0.000 0.903 368 L HN 0.338 nan 8.230 nan 0.000 0.435 369 M N -0.766 118.680 119.600 -0.258 0.000 2.132 369 M HA -0.186 4.294 4.480 0.000 0.000 0.263 369 M C 2.293 178.524 176.300 -0.114 0.000 1.065 369 M CA 1.552 56.716 55.300 -0.227 0.000 1.122 369 M CB 0.006 32.460 32.600 -0.243 0.000 1.365 369 M HN 0.047 nan 8.290 nan 0.000 0.411 370 K N 0.559 120.911 120.400 -0.079 0.000 2.057 370 K HA -0.093 4.227 4.320 0.000 0.000 0.207 370 K C 1.860 178.431 176.600 -0.049 0.000 1.049 370 K CA 1.315 57.573 56.287 -0.047 0.000 0.931 370 K CB -0.732 31.751 32.500 -0.028 0.000 0.714 370 K HN 0.422 nan 8.250 nan 0.000 0.440 371 L N 0.839 122.028 121.223 -0.056 0.000 2.083 371 L HA -0.177 4.163 4.340 0.000 0.000 0.209 371 L C 2.615 179.451 176.870 -0.057 0.000 1.083 371 L CA 1.243 56.052 54.840 -0.051 0.000 0.752 371 L CB -0.367 41.660 42.059 -0.052 0.000 0.899 371 L HN 0.183 nan 8.230 nan 0.000 0.433 372 K N 0.376 120.731 120.400 -0.075 0.000 2.097 372 K HA -0.194 4.126 4.320 0.000 0.000 0.206 372 K C 1.943 178.510 176.600 -0.055 0.000 1.049 372 K CA 1.254 57.497 56.287 -0.073 0.000 0.933 372 K CB 0.057 32.499 32.500 -0.096 0.000 0.717 372 K HN 0.296 nan 8.250 nan 0.000 0.442 373 E N 0.090 120.260 120.200 -0.050 0.000 2.049 373 E HA -0.186 4.164 4.350 0.000 0.000 0.198 373 E C 2.050 178.633 176.600 -0.030 0.000 1.007 373 E CA 1.749 58.128 56.400 -0.035 0.000 0.809 373 E CB -0.030 29.653 29.700 -0.029 0.000 0.749 373 E HN 0.295 nan 8.360 nan 0.000 0.450 374 S N 1.159 116.841 115.700 -0.030 0.000 2.353 374 S HA -0.168 4.302 4.470 0.000 0.000 0.222 374 S C 2.111 176.695 174.600 -0.027 0.000 1.035 374 S CA 0.968 59.152 58.200 -0.026 0.000 1.025 374 S CB -0.349 62.836 63.200 -0.026 0.000 0.902 374 S HN 0.189 nan 8.310 nan 0.000 0.440 375 L N 1.238 122.441 121.223 -0.033 0.000 2.042 375 L HA -0.169 4.171 4.340 0.000 0.000 0.210 375 L C 2.621 179.473 176.870 -0.031 0.000 1.076 375 L CA 1.399 56.219 54.840 -0.034 0.000 0.749 375 L CB -0.609 41.425 42.059 -0.042 0.000 0.893 375 L HN 0.370 nan 8.230 nan 0.000 0.432 376 E N -0.027 120.155 120.200 -0.031 0.000 2.106 376 E HA -0.185 4.165 4.350 0.000 0.000 0.192 376 E C 2.345 178.932 176.600 -0.021 0.000 0.984 376 E CA 0.888 57.272 56.400 -0.026 0.000 0.806 376 E CB -0.067 29.617 29.700 -0.026 0.000 0.750 376 E HN 0.463 nan 8.360 nan 0.000 0.458 377 L N 0.185 121.396 121.223 -0.019 0.000 2.056 377 L HA -0.154 4.186 4.340 0.000 0.000 0.207 377 L C 2.495 179.356 176.870 -0.015 0.000 1.078 377 L CA 0.968 55.799 54.840 -0.016 0.000 0.749 377 L CB -0.293 41.758 42.059 -0.014 0.000 0.901 377 L HN 0.203 nan 8.230 nan 0.000 0.433 378 M N -0.762 118.827 119.600 -0.017 0.000 2.279 378 M HA -0.192 4.288 4.480 0.000 0.000 0.264 378 M C 1.773 178.064 176.300 -0.016 0.000 1.062 378 M CA 1.599 56.889 55.300 -0.016 0.000 1.099 378 M CB -0.290 32.299 32.600 -0.018 0.000 1.394 378 M HN 0.201 nan 8.290 nan 0.000 0.426 379 E N 0.091 120.280 120.200 -0.018 0.000 2.385 379 E HA 0.126 4.476 4.350 0.000 0.000 0.194 379 E C 0.556 177.147 176.600 -0.014 0.000 1.013 379 E CA -0.059 56.331 56.400 -0.017 0.000 0.866 379 E CB 0.234 29.921 29.700 -0.021 0.000 0.832 379 E HN 0.426 nan 8.360 nan 0.000 0.500 380 L N 0.000 121.215 121.223 -0.013 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 380 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502