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 2qur_1_B DATA FIRST_RESID 361 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 361 T HA 0.000 nan 4.350 nan 0.000 0.228 361 T C 0.000 174.762 174.700 0.103 0.000 1.109 361 T CA 0.000 62.151 62.100 0.085 0.000 1.349 361 T CB 0.000 68.938 68.868 0.117 0.000 0.612 362 T N 2.514 117.130 114.554 0.102 0.000 2.721 362 T HA -0.146 4.202 4.350 -0.003 0.000 0.268 362 T C 1.426 176.229 174.700 0.173 0.000 1.038 362 T CA 2.245 64.410 62.100 0.110 0.000 1.145 362 T CB -0.513 68.404 68.868 0.081 0.000 0.858 362 T HN 0.644 nan 8.240 nan 0.000 0.459 363 Y N 1.470 121.814 120.300 0.073 0.000 2.145 363 Y HA -0.067 4.482 4.550 -0.001 0.000 0.286 363 Y C 2.507 178.506 175.900 0.165 0.000 1.145 363 Y CA 1.194 59.364 58.100 0.117 0.000 1.148 363 Y CB -0.440 38.064 38.460 0.074 0.000 0.981 363 Y HN 0.193 nan 8.280 nan 0.000 0.507 364 A N 0.237 123.050 122.820 -0.012 0.000 1.873 364 A HA -0.186 4.132 4.320 -0.003 0.000 0.215 364 A C 1.919 179.449 177.584 -0.089 0.000 1.186 364 A CA 1.831 53.790 52.037 -0.129 0.000 0.616 364 A CB -0.885 18.111 19.000 -0.006 0.000 0.823 364 A HN 0.563 nan 8.150 nan 0.000 0.442 365 D N -0.950 119.451 120.400 0.002 0.000 2.158 365 D HA -0.176 4.462 4.640 -0.003 0.000 0.197 365 D C 1.595 177.904 176.300 0.015 0.000 0.995 365 D CA 1.470 55.477 54.000 0.011 0.000 0.846 365 D CB -0.395 40.433 40.800 0.046 0.000 0.941 365 D HN 0.467 nan 8.370 nan 0.000 0.456 366 F N 1.604 121.493 119.950 -0.102 0.000 2.075 366 F HA -0.177 4.349 4.527 -0.001 0.000 0.297 366 F C 2.143 177.853 175.800 -0.150 0.000 1.113 366 F CA 0.929 58.867 58.000 -0.104 0.000 1.218 366 F CB -0.331 38.616 39.000 -0.088 0.000 0.984 366 F HN -0.164 nan 8.300 nan 0.000 0.472 367 I N 0.901 121.226 120.570 -0.409 0.000 2.264 367 I HA -0.266 3.903 4.170 -0.003 0.000 0.248 367 I C 2.646 178.553 176.117 -0.351 0.000 1.111 367 I CA 1.500 62.503 61.300 -0.496 0.000 1.382 367 I CB -1.970 35.760 38.000 -0.450 0.000 1.060 367 I HN 0.296 nan 8.210 nan 0.000 0.418 368 A N 0.492 123.169 122.820 -0.239 0.000 1.969 368 A HA -0.095 4.224 4.320 -0.003 0.000 0.218 368 A C 1.797 179.281 177.584 -0.168 0.000 1.169 368 A CA 1.068 53.008 52.037 -0.163 0.000 0.635 368 A CB -0.653 18.286 19.000 -0.101 0.000 0.810 368 A HN 0.559 nan 8.150 nan 0.000 0.445 369 S N -1.282 114.296 115.700 -0.203 0.000 2.641 369 S HA 0.372 4.840 4.470 -0.003 0.000 0.251 369 S C 1.189 175.675 174.600 -0.191 0.000 1.332 369 S CA 0.106 58.204 58.200 -0.169 0.000 0.968 369 S CB 0.586 63.698 63.200 -0.146 0.000 0.987 369 S HN 0.640 nan 8.310 nan 0.000 0.587 370 G N -0.992 107.726 108.800 -0.136 0.000 2.939 370 G HA2 0.147 4.106 3.960 -0.003 0.000 0.216 370 G HA3 0.147 4.106 3.960 -0.003 0.000 0.216 370 G C 0.755 175.589 174.900 -0.110 0.000 1.125 370 G CA -0.582 44.448 45.100 -0.117 0.000 0.766 370 G HN 0.624 nan 8.290 nan 0.000 0.541 371 R N 1.415 121.852 120.500 -0.106 0.000 4.263 371 R HA 0.129 4.467 4.340 -0.003 0.000 0.248 371 R C 1.248 177.505 176.300 -0.072 0.000 1.796 371 R CA 0.618 56.690 56.100 -0.047 0.000 1.518 371 R CB -0.161 30.151 30.300 0.019 0.000 1.342 371 R HN 0.310 nan 8.270 nan 0.000 0.706 372 T N -4.364 110.079 114.554 -0.185 0.000 3.044 372 T HA 0.183 4.531 4.350 -0.003 0.000 0.260 372 T C 0.900 175.564 174.700 -0.059 0.000 1.019 372 T CA -0.216 61.746 62.100 -0.231 0.000 0.921 372 T CB 0.896 69.424 68.868 -0.567 0.000 1.053 372 T HN 0.222 nan 8.240 nan 0.000 0.533 373 G N 0.727 109.504 108.800 -0.040 0.000 2.642 373 G HA2 0.554 4.513 3.960 -0.003 0.000 0.291 373 G HA3 0.554 4.513 3.960 -0.003 0.000 0.291 373 G C -0.671 174.238 174.900 0.015 0.000 1.345 373 G CA -1.345 43.749 45.100 -0.011 0.000 1.043 373 G HN 0.361 nan 8.290 nan 0.000 0.528 374 R N 0.308 120.817 120.500 0.015 0.000 2.480 374 R HA 0.082 4.420 4.340 -0.003 0.000 0.303 374 R C 0.063 176.373 176.300 0.018 0.000 0.985 374 R CA 0.361 56.473 56.100 0.020 0.000 1.051 374 R CB 0.382 30.691 30.300 0.015 0.000 0.935 374 R HN 0.336 nan 8.270 nan 0.000 0.410 375 R N 2.256 122.771 120.500 0.026 0.000 2.410 375 R HA 0.168 4.507 4.340 -0.003 0.000 0.288 375 R C -0.145 176.166 176.300 0.017 0.000 1.051 375 R CA -0.549 55.565 56.100 0.024 0.000 1.021 375 R CB 0.694 31.015 30.300 0.035 0.000 1.032 375 R HN 0.481 nan 8.270 nan 0.000 0.481 376 N N 1.142 119.850 118.700 0.013 0.000 2.456 376 N HA 0.216 4.954 4.740 -0.003 0.000 0.288 376 N C -0.508 175.009 175.510 0.011 0.000 1.059 376 N CA -0.313 52.743 53.050 0.010 0.000 0.946 376 N CB 1.806 40.297 38.487 0.007 0.000 1.150 376 N HN 0.614 nan 8.380 nan 0.000 0.479 377 A N 2.098 124.924 122.820 0.010 0.000 2.445 377 A HA 0.325 4.644 4.320 -0.003 0.000 0.242 377 A C 0.708 178.297 177.584 0.007 0.000 1.075 377 A CA -0.433 51.610 52.037 0.009 0.000 0.777 377 A CB -0.209 18.796 19.000 0.008 0.000 1.013 377 A HN 0.749 nan 8.150 nan 0.000 0.493 378 I N -2.409 118.165 120.570 0.007 0.000 2.532 378 I HA 0.734 4.903 4.170 -0.003 0.000 0.292 378 I C 0.271 176.391 176.117 0.005 0.000 1.014 378 I CA 0.317 61.621 61.300 0.006 0.000 1.340 378 I CB 0.813 38.816 38.000 0.006 0.000 1.422 378 I HN 1.121 nan 8.210 nan 0.000 0.528 379 H N 1.530 120.603 119.070 0.004 0.000 6.342 379 H HA 0.129 4.683 4.556 -0.003 0.000 0.895 379 H C -1.463 173.866 175.328 0.003 0.000 1.980 379 H CA -0.680 55.370 56.048 0.003 0.000 1.392 379 H CB -1.748 28.016 29.762 0.003 0.000 4.728 379 H HN 0.829 nan 8.280 nan 0.000 0.697 380 D N 0.000 120.401 120.400 0.002 0.000 0.000 380 D HA 0.000 4.638 4.640 -0.003 0.000 0.000 380 D CA 0.000 54.001 54.000 0.002 0.000 0.000 380 D CB 0.000 40.801 40.800 0.002 0.000 0.000 380 D HN 0.000 nan 8.370 nan 0.000 0.000