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 2kxh_1_B DATA FIRST_RESID 22 DATA SEQUENCE GAMGYVNDAF KDALQRARQI AAKIGGDAGT S 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 22 G C 0.000 174.928 174.900 0.047 0.000 0.946 22 G CA 0.000 45.123 45.100 0.038 0.000 0.502 23 A N 0.771 123.631 122.820 0.066 0.000 2.366 23 A HA 0.287 4.650 4.320 0.073 0.000 0.272 23 A C -0.252 177.391 177.584 0.097 0.000 1.135 23 A CA -0.166 51.927 52.037 0.093 0.000 0.804 23 A CB 0.719 19.798 19.000 0.132 0.000 1.064 23 A HN 0.132 8.322 8.150 0.067 0.000 0.499 24 M N 1.763 121.401 119.600 0.063 0.000 2.197 24 M HA -0.146 4.344 4.480 0.016 0.000 0.305 24 M C 2.363 178.637 176.300 -0.042 0.000 1.162 24 M CA -0.374 54.934 55.300 0.014 0.000 1.099 24 M CB 0.773 33.369 32.600 -0.007 0.000 1.430 24 M HN 0.209 8.534 8.290 0.058 0.000 0.481 25 G N 0.526 109.243 108.800 -0.137 0.000 3.078 25 G HA2 -0.328 3.454 3.960 -0.297 0.000 0.227 25 G HA3 -0.328 3.353 3.960 -0.466 0.000 0.227 25 G C -0.182 174.461 174.900 -0.428 0.000 1.306 25 G CA 1.557 46.452 45.100 -0.341 0.000 0.841 25 G HN 0.581 8.811 8.290 -0.100 0.000 0.530 26 Y N 3.785 124.070 120.300 -0.025 0.000 2.883 26 Y HA 0.042 4.576 4.550 -0.028 0.000 0.385 26 Y C -0.876 175.035 175.900 0.019 0.000 1.067 26 Y CA -1.614 56.480 58.100 -0.010 0.000 1.682 26 Y CB -1.013 37.449 38.460 0.002 0.000 1.606 26 Y HN -0.489 7.675 8.280 -0.041 0.092 0.508 27 V N -3.418 116.550 119.914 0.090 0.000 2.599 27 V HA -0.150 4.154 4.120 0.098 -0.126 0.300 27 V C 0.339 176.532 176.094 0.164 0.000 1.034 27 V CA 0.170 62.533 62.300 0.106 0.000 1.115 27 V CB 0.582 32.449 31.823 0.073 0.000 0.934 27 V HN -0.791 7.322 8.190 -0.006 0.072 0.485 28 N N 5.289 124.067 118.700 0.129 0.000 2.349 28 N HA -0.220 4.607 4.740 0.145 0.000 0.180 28 N C 0.987 176.556 175.510 0.097 0.000 1.024 28 N CA 1.363 54.483 53.050 0.117 0.000 0.869 28 N CB 0.677 39.212 38.487 0.080 0.000 1.022 28 N HN 0.592 9.034 8.380 0.103 0.000 0.433 29 D N -0.234 120.213 120.400 0.079 0.000 2.197 29 D HA -0.129 4.537 4.640 0.042 0.000 0.212 29 D C 1.692 178.034 176.300 0.071 0.000 0.963 29 D CA 1.884 55.918 54.000 0.057 0.000 0.864 29 D CB -0.851 39.973 40.800 0.040 0.000 1.009 29 D HN -0.135 8.281 8.370 0.077 0.000 0.479 30 A N -0.529 122.344 122.820 0.090 0.000 1.908 30 A HA -0.229 4.134 4.320 0.072 0.000 0.218 30 A C 1.515 179.201 177.584 0.169 0.000 1.181 30 A CA 2.862 54.959 52.037 0.100 0.000 0.627 30 A CB -0.781 18.269 19.000 0.083 0.000 0.818 30 A HN -0.051 8.150 8.150 0.084 0.000 0.445 31 F N -3.044 116.911 119.950 0.008 0.000 2.456 31 F HA -0.162 4.367 4.527 0.003 0.000 0.298 31 F C 0.743 176.548 175.800 0.009 0.000 1.104 31 F CA 0.580 58.584 58.000 0.008 0.000 1.435 31 F CB -0.047 38.960 39.000 0.012 0.000 1.078 31 F HN -0.013 8.455 8.300 0.279 0.000 0.546 32 K N -0.630 119.751 120.400 -0.032 0.000 2.116 32 K HA -0.313 3.840 4.320 -0.278 0.000 0.203 32 K C 1.952 178.504 176.600 -0.079 0.000 1.052 32 K CA 3.197 59.405 56.287 -0.132 0.000 0.952 32 K CB -0.435 32.025 32.500 -0.067 0.000 0.729 32 K HN -0.846 7.328 8.250 0.073 0.120 0.446 33 D N 0.192 120.584 120.400 -0.013 0.000 2.104 33 D HA -0.260 4.373 4.640 -0.011 0.000 0.194 33 D C 1.674 177.972 176.300 -0.003 0.000 0.994 33 D CA 3.037 57.036 54.000 -0.001 0.000 0.830 33 D CB -0.066 40.748 40.800 0.024 0.000 0.959 33 D HN 0.078 8.458 8.370 0.017 0.000 0.452 34 A N -0.664 122.172 122.820 0.027 0.000 1.884 34 A HA -0.277 4.081 4.320 0.063 0.000 0.219 34 A C 2.560 180.130 177.584 -0.024 0.000 1.197 34 A CA 3.076 55.144 52.037 0.053 0.000 0.637 34 A CB -0.473 18.656 19.000 0.214 0.000 0.827 34 A HN -0.050 8.074 8.150 0.062 0.062 0.450 35 L N -2.912 118.227 121.223 -0.141 0.000 2.270 35 L HA -0.159 4.113 4.340 -0.115 0.000 0.210 35 L C 2.313 179.121 176.870 -0.103 0.000 1.104 35 L CA 1.876 56.614 54.840 -0.171 0.000 0.804 35 L CB -0.666 41.187 42.059 -0.344 0.000 0.937 35 L HN -0.504 7.513 8.230 -0.201 0.093 0.450 36 Q N -0.318 119.432 119.800 -0.083 0.000 2.124 36 Q HA -0.371 3.936 4.340 -0.056 0.000 0.202 36 Q C 2.882 178.862 176.000 -0.033 0.000 0.977 36 Q CA 3.664 59.435 55.803 -0.053 0.000 0.850 36 Q CB -0.377 28.336 28.738 -0.041 0.000 0.901 36 Q HN -0.008 8.207 8.270 -0.092 0.000 0.429 37 R N -1.356 119.129 120.500 -0.025 0.000 2.090 37 R HA -0.118 4.407 4.340 -0.009 -0.191 0.228 37 R C 2.145 178.439 176.300 -0.010 0.000 1.110 37 R CA 3.003 59.097 56.100 -0.011 0.000 0.973 37 R CB -0.162 30.138 30.300 0.001 0.000 0.869 37 R HN -0.459 7.796 8.270 -0.027 -0.002 0.440 38 A N -0.047 122.763 122.820 -0.016 0.000 1.877 38 A HA -0.202 4.122 4.320 0.007 0.000 0.216 38 A C 2.405 179.982 177.584 -0.013 0.000 1.186 38 A CA 2.987 55.020 52.037 -0.008 0.000 0.620 38 A CB -0.751 18.242 19.000 -0.011 0.000 0.822 38 A HN 0.215 8.141 8.150 -0.027 0.207 0.443 39 R N -3.398 117.087 120.500 -0.026 0.000 2.200 39 R HA -0.294 4.037 4.340 -0.014 0.000 0.208 39 R C 2.030 178.321 176.300 -0.015 0.000 1.033 39 R CA 2.515 58.602 56.100 -0.021 0.000 1.000 39 R CB 0.049 30.332 30.300 -0.028 0.000 0.906 39 R HN 0.210 8.355 8.270 -0.040 0.101 0.462 40 Q N 1.146 120.937 119.800 -0.015 0.000 2.077 40 Q HA -0.301 4.033 4.340 -0.010 0.000 0.206 40 Q C 2.392 178.389 176.000 -0.006 0.000 0.989 40 Q CA 3.378 59.175 55.803 -0.010 0.000 0.853 40 Q CB -0.139 28.593 28.738 -0.010 0.000 0.907 40 Q HN -0.620 7.638 8.270 -0.020 0.000 0.418 41 I N -6.188 114.380 120.570 -0.003 0.000 2.394 41 I HA -0.281 3.890 4.170 0.000 0.000 0.251 41 I C 1.299 177.416 176.117 0.000 0.000 1.136 41 I CA 2.979 64.279 61.300 0.000 0.000 1.425 41 I CB -0.413 37.590 38.000 0.004 0.000 1.079 41 I HN 0.330 8.432 8.210 -0.004 0.105 0.425 42 A N -0.565 122.254 122.820 -0.001 0.000 2.072 42 A HA 0.139 4.703 4.320 0.002 -0.243 0.216 42 A C 1.433 179.016 177.584 -0.002 0.000 1.156 42 A CA 1.846 53.883 52.037 -0.001 0.000 0.701 42 A CB -0.485 18.515 19.000 -0.001 0.000 0.816 42 A HN -0.355 7.672 8.150 -0.003 0.121 0.458 43 A N -0.308 122.509 122.820 -0.004 0.000 1.929 43 A HA -0.043 4.489 4.320 -0.005 -0.214 0.216 43 A C 1.942 179.524 177.584 -0.003 0.000 1.176 43 A CA 2.775 54.810 52.037 -0.004 0.000 0.628 43 A CB -0.298 18.698 19.000 -0.006 0.000 0.816 43 A HN 0.133 8.036 8.150 -0.005 0.244 0.444 44 K N -3.791 116.608 120.400 -0.002 0.000 2.062 44 K HA -0.141 4.178 4.320 -0.001 0.000 0.205 44 K C 0.398 176.998 176.600 -0.000 0.000 1.051 44 K CA 2.026 58.312 56.287 -0.001 0.000 0.941 44 K CB 0.740 33.239 32.500 -0.001 0.000 0.719 44 K HN -0.729 7.519 8.250 -0.002 0.000 0.440 45 I N -5.087 115.483 120.570 0.000 0.000 2.500 45 I HA 0.294 4.464 4.170 0.001 0.000 0.286 45 I C -0.660 175.459 176.117 0.002 0.000 1.063 45 I CA -0.821 60.480 61.300 0.001 0.000 1.062 45 I CB 1.238 39.239 38.000 0.002 0.000 1.223 45 I HN -0.648 7.562 8.210 0.000 0.000 0.435 46 G N 6.437 115.238 108.800 0.002 0.000 3.330 46 G HA2 -0.212 3.750 3.960 0.003 0.000 0.197 46 G HA3 -0.212 3.749 3.960 0.003 0.000 0.197 46 G C -0.929 173.972 174.900 0.001 0.000 1.284 46 G CA -0.193 44.908 45.100 0.002 0.000 0.921 46 G HN 0.399 8.690 8.290 0.001 0.000 0.466 47 G N 1.224 110.024 108.800 -0.000 0.000 2.029 47 G HA2 0.035 3.994 3.960 -0.000 0.000 0.293 47 G HA3 0.035 3.994 3.960 -0.001 0.000 0.293 47 G C -3.062 171.837 174.900 -0.002 0.000 1.362 47 G CA 0.183 45.282 45.100 -0.001 0.000 1.226 47 G HN 0.022 8.312 8.290 -0.000 0.000 0.599 48 D N 3.670 124.069 120.400 -0.002 0.000 2.371 48 D HA 0.081 4.886 4.640 -0.003 -0.167 0.256 48 D C 0.752 177.050 176.300 -0.003 0.000 1.193 48 D CA 0.160 54.158 54.000 -0.003 0.000 0.881 48 D CB 0.877 41.676 40.800 -0.002 0.000 1.143 48 D HN 0.110 8.480 8.370 -0.001 0.000 0.473 49 A N 6.538 129.355 122.820 -0.004 0.000 2.465 49 A HA 0.280 4.598 4.320 -0.005 0.000 0.255 49 A C -0.212 177.369 177.584 -0.005 0.000 1.274 49 A CA -0.409 51.625 52.037 -0.005 0.000 0.920 49 A CB 0.342 19.338 19.000 -0.007 0.000 1.033 49 A HN 0.591 8.738 8.150 -0.005 0.000 0.516 50 G N 0.385 109.182 108.800 -0.004 0.000 3.692 50 G HA2 -0.388 3.570 3.960 -0.003 0.000 0.265 50 G HA3 -0.388 3.570 3.960 -0.004 0.000 0.265 50 G C 0.422 175.320 174.900 -0.004 0.000 1.733 50 G CA 0.861 45.959 45.100 -0.004 0.000 1.144 50 G HN -0.280 8.141 8.290 -0.004 -0.133 0.602 51 T N 4.125 118.677 114.554 -0.005 0.000 2.815 51 T HA -0.010 4.338 4.350 -0.004 0.000 0.244 51 T C 0.037 174.734 174.700 -0.006 0.000 1.040 51 T CA 0.916 63.013 62.100 -0.005 0.000 1.176 51 T CB 0.429 69.295 68.868 -0.005 0.000 0.880 51 T HN 0.462 8.699 8.240 -0.005 0.000 0.414 52 S N 0.000 115.696 115.700 -0.007 0.000 2.498 52 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 52 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 52 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 52 S HN 0.000 8.306 8.310 -0.007 0.000 0.517