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 3f4y_1_F DATA FIRST_RESID 1 DATA SEQUENCE TTWEAWDRAI AEYAARIEAL IRAAQEQQEK NEAALREL 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 1 T HA 0.000 4.317 4.350 -0.055 0.000 0.228 1 T C 0.000 174.637 174.700 -0.105 0.000 1.109 1 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 1 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 2 T N 0.324 114.847 114.554 -0.052 0.000 2.874 2 T HA 0.154 4.426 4.350 -0.130 0.000 0.281 2 T C 0.426 175.116 174.700 -0.016 0.000 0.994 2 T CA -0.933 61.135 62.100 -0.054 0.000 1.015 2 T CB 2.053 70.951 68.868 0.050 0.000 1.028 2 T HN -0.349 7.886 8.240 -0.009 0.000 0.523 3 W N 1.487 122.830 121.300 0.072 0.000 2.338 3 W HA -0.312 4.406 4.660 0.097 0.000 0.304 3 W C 2.366 179.018 176.519 0.221 0.000 1.212 3 W CA 2.671 60.078 57.345 0.104 0.000 1.264 3 W CB -0.001 29.469 29.460 0.016 0.000 1.142 3 W HN 0.380 8.605 8.180 0.075 0.000 0.512 4 E N -1.010 119.428 120.200 0.396 0.000 2.077 4 E HA -0.365 4.308 4.350 0.286 -0.152 0.193 4 E C 1.959 178.694 176.600 0.225 0.000 0.989 4 E CA 3.090 59.655 56.400 0.274 0.000 0.800 4 E CB -0.412 29.396 29.700 0.180 0.000 0.746 4 E HN 0.196 8.766 8.360 0.349 0.000 0.452 5 A N -0.901 122.031 122.820 0.188 0.000 1.972 5 A HA -0.236 4.148 4.320 0.106 0.000 0.219 5 A C 1.656 179.347 177.584 0.177 0.000 1.169 5 A CA 2.829 54.948 52.037 0.137 0.000 0.635 5 A CB -0.934 18.119 19.000 0.087 0.000 0.810 5 A HN -0.553 7.701 8.150 0.173 0.000 0.446 6 W N -0.749 120.582 121.300 0.052 0.000 2.378 6 W HA -0.396 4.282 4.660 0.031 0.000 0.313 6 W C 1.145 177.735 176.519 0.120 0.000 1.197 6 W CA 4.269 61.656 57.345 0.071 0.000 1.304 6 W CB 0.242 29.753 29.460 0.086 0.000 1.148 6 W HN -0.009 8.323 8.180 0.416 0.098 0.494 7 D N -1.623 119.003 120.400 0.378 0.000 2.133 7 D HA -0.421 4.214 4.640 -0.009 0.000 0.195 7 D C 2.918 179.201 176.300 -0.030 0.000 0.997 7 D CA 3.876 57.956 54.000 0.133 0.000 0.840 7 D CB -0.753 40.195 40.800 0.246 0.000 0.947 7 D HN -0.063 8.673 8.370 0.610 0.000 0.452 8 R N -1.075 119.442 120.500 0.029 0.000 2.062 8 R HA -0.285 4.057 4.340 0.003 0.000 0.231 8 R C 2.255 178.539 176.300 -0.025 0.000 1.136 8 R CA 3.072 59.175 56.100 0.006 0.000 0.948 8 R CB -0.102 30.220 30.300 0.036 0.000 0.845 8 R HN -0.240 8.082 8.270 0.086 0.000 0.430 9 A N 0.795 123.595 122.820 -0.033 0.000 1.902 9 A HA -0.237 4.141 4.320 0.097 0.000 0.217 9 A C 2.103 179.665 177.584 -0.037 0.000 1.181 9 A CA 2.931 54.972 52.037 0.007 0.000 0.623 9 A CB -0.547 18.439 19.000 -0.023 0.000 0.818 9 A HN -0.462 7.672 8.150 -0.027 0.000 0.443 10 I N -1.811 118.586 120.570 -0.288 0.000 2.127 10 I HA -0.511 3.493 4.170 -0.276 0.000 0.241 10 I C 1.998 178.033 176.117 -0.137 0.000 1.075 10 I CA 2.270 63.373 61.300 -0.328 0.000 1.334 10 I CB -1.349 36.247 38.000 -0.673 0.000 1.040 10 I HN -0.061 7.894 8.210 -0.426 0.000 0.405 11 A N -1.523 121.225 122.820 -0.119 0.000 1.933 11 A HA -0.365 3.918 4.320 -0.061 0.000 0.218 11 A C 2.030 179.585 177.584 -0.048 0.000 1.175 11 A CA 3.233 55.232 52.037 -0.064 0.000 0.628 11 A CB -1.017 17.955 19.000 -0.046 0.000 0.814 11 A HN -0.300 7.764 8.150 -0.142 0.000 0.444 12 E N -0.572 119.603 120.200 -0.042 0.000 2.031 12 E HA -0.359 3.923 4.350 -0.114 0.000 0.193 12 E C 2.287 178.783 176.600 -0.174 0.000 0.994 12 E CA 3.018 59.355 56.400 -0.104 0.000 0.800 12 E CB 0.037 29.671 29.700 -0.109 0.000 0.752 12 E HN -0.367 7.975 8.360 -0.029 0.000 0.447 13 Y N -1.402 118.851 120.300 -0.079 0.000 2.395 13 Y HA -0.261 4.257 4.550 -0.052 0.000 0.293 13 Y C 1.983 177.847 175.900 -0.059 0.000 1.123 13 Y CA 2.960 61.020 58.100 -0.066 0.000 1.227 13 Y CB -0.158 38.258 38.460 -0.074 0.000 1.012 13 Y HN -0.441 7.959 8.280 0.199 0.000 0.552 14 A N -0.405 122.445 122.820 0.049 0.000 1.883 14 A HA -0.440 3.894 4.320 0.022 0.000 0.217 14 A C 1.181 178.758 177.584 -0.012 0.000 1.186 14 A CA 3.165 55.208 52.037 0.010 0.000 0.624 14 A CB -0.972 18.019 19.000 -0.014 0.000 0.822 14 A HN 0.114 8.287 8.150 0.038 0.000 0.444 15 A N -1.645 121.152 122.820 -0.038 0.000 1.877 15 A HA -0.240 4.240 4.320 -0.035 -0.182 0.216 15 A C 2.060 179.610 177.584 -0.057 0.000 1.186 15 A CA 2.545 54.553 52.037 -0.048 0.000 0.620 15 A CB -0.671 18.292 19.000 -0.063 0.000 0.822 15 A HN -0.525 7.598 8.150 -0.045 0.000 0.443 16 R N -1.444 119.001 120.500 -0.091 0.000 2.094 16 R HA -0.373 3.912 4.340 -0.093 0.000 0.239 16 R C 2.482 178.761 176.300 -0.034 0.000 1.137 16 R CA 3.380 59.424 56.100 -0.092 0.000 0.943 16 R CB -0.051 30.146 30.300 -0.172 0.000 0.850 16 R HN -0.673 7.523 8.270 -0.124 0.000 0.433 17 I N -0.737 119.833 120.570 -0.000 0.000 2.208 17 I HA -0.542 3.643 4.170 0.024 0.000 0.245 17 I C 1.891 178.010 176.117 0.004 0.000 1.097 17 I CA 3.971 65.282 61.300 0.018 0.000 1.363 17 I CB -0.137 37.884 38.000 0.035 0.000 1.051 17 I HN -0.151 8.064 8.210 0.009 0.000 0.413 18 E N -0.779 119.420 120.200 -0.003 0.000 2.085 18 E HA -0.438 3.911 4.350 -0.002 0.000 0.194 18 E C 2.316 178.910 176.600 -0.009 0.000 0.994 18 E CA 3.629 60.025 56.400 -0.006 0.000 0.801 18 E CB -0.449 29.246 29.700 -0.009 0.000 0.743 18 E HN -0.335 8.021 8.360 -0.005 0.000 0.453 19 A N -0.745 122.065 122.820 -0.016 0.000 1.929 19 A HA -0.159 4.152 4.320 -0.016 0.000 0.216 19 A C 2.185 179.762 177.584 -0.013 0.000 1.176 19 A CA 2.915 54.941 52.037 -0.018 0.000 0.628 19 A CB -0.604 18.379 19.000 -0.028 0.000 0.816 19 A HN -0.484 7.653 8.150 -0.022 0.000 0.444 20 L N -1.491 119.726 121.223 -0.010 0.000 2.046 20 L HA -0.435 3.901 4.340 -0.006 0.000 0.208 20 L C 2.168 179.038 176.870 -0.001 0.000 1.077 20 L CA 3.167 58.004 54.840 -0.004 0.000 0.747 20 L CB -0.197 41.863 42.059 0.002 0.000 0.896 20 L HN -0.256 7.967 8.230 -0.012 0.000 0.432 21 I N -1.163 119.407 120.570 0.000 0.000 2.226 21 I HA -0.599 3.573 4.170 0.003 0.000 0.245 21 I C 2.002 178.119 176.117 -0.000 0.000 1.100 21 I CA 4.057 65.358 61.300 0.002 0.000 1.374 21 I CB -0.375 37.627 38.000 0.003 0.000 1.057 21 I HN -0.012 8.199 8.210 0.000 0.000 0.413 22 R N -1.424 119.074 120.500 -0.003 0.000 2.105 22 R HA -0.302 4.213 4.340 -0.003 -0.176 0.239 22 R C 2.454 178.752 176.300 -0.004 0.000 1.135 22 R CA 3.430 59.528 56.100 -0.004 0.000 0.967 22 R CB -0.448 29.849 30.300 -0.006 0.000 0.861 22 R HN -0.341 7.926 8.270 -0.004 0.000 0.442 23 A N -1.197 121.621 122.820 -0.004 0.000 1.929 23 A HA -0.089 4.228 4.320 -0.004 0.000 0.216 23 A C 1.968 179.551 177.584 -0.002 0.000 1.176 23 A CA 2.577 54.612 52.037 -0.004 0.000 0.628 23 A CB -0.909 18.088 19.000 -0.005 0.000 0.816 23 A HN -0.435 7.623 8.150 -0.005 0.089 0.444 24 A N -2.026 120.794 122.820 -0.001 0.000 1.933 24 A HA -0.340 3.980 4.320 0.001 0.000 0.218 24 A C 2.354 179.938 177.584 0.000 0.000 1.175 24 A CA 2.803 54.840 52.037 0.001 0.000 0.628 24 A CB -0.819 18.183 19.000 0.002 0.000 0.814 24 A HN -0.076 8.073 8.150 -0.001 0.000 0.444 25 Q N -1.495 118.305 119.800 0.000 0.000 2.020 25 Q HA -0.354 3.986 4.340 0.001 0.000 0.198 25 Q C 2.561 178.560 176.000 -0.000 0.000 0.974 25 Q CA 3.337 59.140 55.803 0.000 0.000 0.829 25 Q CB 0.225 28.963 28.738 -0.000 0.000 0.894 25 Q HN -0.107 8.070 8.270 -0.000 0.092 0.433 26 E N -0.901 119.298 120.200 -0.001 0.000 2.268 26 E HA -0.256 4.283 4.350 -0.001 -0.190 0.195 26 E C 2.190 178.789 176.600 -0.001 0.000 0.995 26 E CA 2.300 58.699 56.400 -0.002 0.000 0.836 26 E CB -0.592 29.107 29.700 -0.002 0.000 0.763 26 E HN -0.312 8.047 8.360 -0.002 0.000 0.491 27 Q N -0.610 119.190 119.800 -0.001 0.000 2.354 27 Q HA -0.156 4.183 4.340 -0.001 0.000 0.203 27 Q C 2.045 178.045 176.000 -0.000 0.000 0.933 27 Q CA 2.173 57.975 55.803 -0.001 0.000 0.901 27 Q CB -0.167 28.570 28.738 -0.001 0.000 1.007 27 Q HN -0.539 7.707 8.270 -0.001 0.023 0.495 28 Q N 0.957 120.757 119.800 0.000 0.000 2.079 28 Q HA -0.313 4.027 4.340 0.001 0.000 0.200 28 Q C 2.269 178.269 176.000 0.000 0.000 0.974 28 Q CA 2.979 58.783 55.803 0.001 0.000 0.840 28 Q CB -0.423 28.315 28.738 0.001 0.000 0.898 28 Q HN -0.156 8.114 8.270 0.000 0.000 0.430 29 E N -0.465 119.735 120.200 0.000 0.000 2.038 29 E HA -0.382 3.968 4.350 0.000 0.000 0.195 29 E C 2.520 179.120 176.600 -0.000 0.000 1.000 29 E CA 3.145 59.544 56.400 -0.000 0.000 0.803 29 E CB -0.257 29.443 29.700 -0.000 0.000 0.750 29 E HN -0.524 7.836 8.360 -0.000 0.000 0.448 30 K N -1.403 118.997 120.400 -0.000 0.000 2.057 30 K HA -0.336 3.983 4.320 -0.001 0.000 0.207 30 K C 2.583 179.182 176.600 -0.000 0.000 1.049 30 K CA 3.244 59.531 56.287 -0.001 0.000 0.931 30 K CB -0.183 32.317 32.500 -0.001 0.000 0.714 30 K HN -0.710 7.540 8.250 -0.001 0.000 0.440 31 N N -0.446 118.254 118.700 -0.000 0.000 2.120 31 N HA -0.256 4.484 4.740 0.000 0.000 0.188 31 N C 2.379 177.889 175.510 0.000 0.000 1.024 31 N CA 2.786 55.836 53.050 0.000 0.000 0.852 31 N CB -0.534 37.953 38.487 0.000 0.000 1.003 31 N HN -0.419 7.961 8.380 -0.000 0.000 0.424 32 E N 0.862 121.062 120.200 0.000 0.000 2.051 32 E HA -0.354 3.996 4.350 0.000 0.000 0.192 32 E C 1.995 178.595 176.600 0.000 0.000 0.991 32 E CA 2.915 59.315 56.400 0.000 0.000 0.799 32 E CB -0.055 29.646 29.700 0.000 0.000 0.748 32 E HN -0.338 8.022 8.360 0.000 0.000 0.449 33 A N -0.921 121.899 122.820 0.000 0.000 1.849 33 A HA -0.322 3.998 4.320 -0.000 0.000 0.217 33 A C 2.009 179.593 177.584 -0.000 0.000 1.202 33 A CA 2.997 55.034 52.037 -0.000 0.000 0.629 33 A CB -0.809 18.191 19.000 -0.000 0.000 0.834 33 A HN -0.225 7.925 8.150 -0.000 0.000 0.447 34 A N -1.872 120.948 122.820 -0.000 0.000 1.948 34 A HA -0.352 3.968 4.320 -0.000 0.000 0.220 34 A C 1.812 179.396 177.584 0.000 0.000 1.177 34 A CA 2.815 54.852 52.037 -0.000 0.000 0.636 34 A CB -0.477 18.523 19.000 -0.000 0.000 0.815 34 A HN -0.462 7.687 8.150 -0.000 0.000 0.449 35 L N -2.146 119.077 121.223 0.000 0.000 2.217 35 L HA -0.189 4.151 4.340 0.000 0.000 0.211 35 L C 1.226 178.096 176.870 0.000 0.000 1.107 35 L CA 2.086 56.926 54.840 0.000 0.000 0.783 35 L CB -0.028 42.031 42.059 0.000 0.000 0.919 35 L HN -0.182 8.035 8.230 0.000 0.013 0.442 36 R N -2.907 117.593 120.500 0.000 0.000 2.317 36 R HA -0.011 4.329 4.340 0.000 0.000 0.208 36 R C 1.207 177.507 176.300 0.000 0.000 0.914 36 R CA 0.953 57.053 56.100 0.000 0.000 1.060 36 R CB 0.123 30.424 30.300 0.000 0.000 1.015 36 R HN -0.454 7.717 8.270 0.000 0.099 0.498 37 E N -0.380 119.820 120.200 0.000 0.000 2.340 37 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 37 E C -0.164 176.436 176.600 0.000 0.000 0.996 37 E CA 0.450 56.850 56.400 -0.000 0.000 0.869 37 E CB 0.804 30.504 29.700 -0.000 0.000 0.835 37 E HN -0.568 7.644 8.360 0.000 0.147 0.493 38 L N 0.000 121.223 121.223 0.000 0.000 0.000 38 L HA 0.000 4.340 4.340 0.000 0.000 0.000 38 L CA 0.000 54.840 54.840 0.000 0.000 0.000 38 L CB 0.000 42.059 42.059 0.000 0.000 0.000 38 L HN 0.000 8.230 8.230 0.000 0.000 0.000