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_E 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 4.327 4.350 -0.039 0.000 0.228 1 T C 0.000 174.614 174.700 -0.144 0.000 1.109 1 T CA 0.000 62.056 62.100 -0.073 0.000 1.349 1 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 2 T N -0.308 114.180 114.554 -0.110 0.000 2.926 2 T HA 0.257 4.463 4.350 -0.240 0.000 0.289 2 T C 0.310 174.931 174.700 -0.131 0.000 1.054 2 T CA -1.129 60.886 62.100 -0.142 0.000 1.015 2 T CB 2.176 71.045 68.868 0.001 0.000 1.167 2 T HN -0.016 8.198 8.240 -0.044 0.000 0.526 3 W N 1.370 122.696 121.300 0.044 0.000 2.342 3 W HA -0.262 4.454 4.660 0.093 0.000 0.297 3 W C 2.163 178.804 176.519 0.204 0.000 1.213 3 W CA 2.586 59.986 57.345 0.092 0.000 1.251 3 W CB 0.002 29.468 29.460 0.011 0.000 1.136 3 W HN 0.396 8.524 8.180 -0.088 0.000 0.526 4 E N -0.455 119.950 120.200 0.341 0.000 2.051 4 E HA -0.415 4.088 4.350 0.256 0.000 0.192 4 E C 1.904 178.629 176.600 0.208 0.000 0.991 4 E CA 3.028 59.573 56.400 0.242 0.000 0.799 4 E CB -0.482 29.312 29.700 0.156 0.000 0.748 4 E HN 0.092 8.623 8.360 0.285 0.000 0.449 5 A N -0.825 122.099 122.820 0.172 0.000 1.933 5 A HA -0.233 4.153 4.320 0.110 0.000 0.218 5 A C 1.628 179.331 177.584 0.197 0.000 1.175 5 A CA 2.848 54.968 52.037 0.139 0.000 0.628 5 A CB -0.903 18.151 19.000 0.091 0.000 0.814 5 A HN -0.125 8.114 8.150 0.148 0.000 0.444 6 W N -0.688 120.639 121.300 0.045 0.000 2.354 6 W HA -0.423 4.257 4.660 0.034 0.000 0.315 6 W C 1.432 178.024 176.519 0.121 0.000 1.206 6 W CA 5.032 62.417 57.345 0.066 0.000 1.290 6 W CB -0.071 29.430 29.460 0.068 0.000 1.152 6 W HN 0.161 8.572 8.180 0.384 0.000 0.489 7 D N -1.400 119.206 120.400 0.344 0.000 2.116 7 D HA -0.430 4.185 4.640 -0.041 0.000 0.193 7 D C 2.539 178.834 176.300 -0.008 0.000 0.998 7 D CA 3.888 57.955 54.000 0.110 0.000 0.836 7 D CB -0.553 40.376 40.800 0.215 0.000 0.951 7 D HN -0.261 8.437 8.370 0.548 0.000 0.449 8 R N -0.644 119.884 120.500 0.047 0.000 2.081 8 R HA -0.260 4.085 4.340 0.007 0.000 0.235 8 R C 2.062 178.357 176.300 -0.008 0.000 1.131 8 R CA 3.016 59.127 56.100 0.018 0.000 0.960 8 R CB -0.303 30.022 30.300 0.041 0.000 0.856 8 R HN -0.672 7.657 8.270 0.098 0.000 0.436 9 A N 0.164 122.987 122.820 0.005 0.000 1.902 9 A HA -0.191 4.182 4.320 0.089 0.000 0.217 9 A C 2.360 179.975 177.584 0.051 0.000 1.181 9 A CA 2.784 54.856 52.037 0.058 0.000 0.623 9 A CB -0.541 18.506 19.000 0.078 0.000 0.818 9 A HN -0.137 8.024 8.150 0.018 0.000 0.443 10 I N -1.522 118.957 120.570 -0.152 0.000 2.142 10 I HA -0.577 3.508 4.170 -0.140 0.000 0.240 10 I C 1.648 177.711 176.117 -0.088 0.000 1.078 10 I CA 4.066 65.244 61.300 -0.204 0.000 1.343 10 I CB -0.151 37.548 38.000 -0.501 0.000 1.046 10 I HN -0.236 7.822 8.210 -0.252 0.000 0.405 11 A N -1.779 120.987 122.820 -0.090 0.000 1.978 11 A HA -0.376 3.910 4.320 -0.056 0.000 0.220 11 A C 1.886 179.439 177.584 -0.052 0.000 1.170 11 A CA 3.260 55.263 52.037 -0.057 0.000 0.636 11 A CB -1.120 17.854 19.000 -0.044 0.000 0.810 11 A HN -0.310 7.776 8.150 -0.105 0.000 0.448 12 E N -1.030 119.131 120.200 -0.064 0.000 2.112 12 E HA -0.242 4.033 4.350 -0.125 0.000 0.190 12 E C 2.348 178.818 176.600 -0.217 0.000 0.979 12 E CA 2.505 58.822 56.400 -0.138 0.000 0.814 12 E CB 0.124 29.721 29.700 -0.173 0.000 0.762 12 E HN -0.497 7.810 8.360 -0.050 0.023 0.460 13 Y N -0.517 119.744 120.300 -0.065 0.000 2.286 13 Y HA -0.283 4.241 4.550 -0.044 0.000 0.293 13 Y C 1.867 177.736 175.900 -0.052 0.000 1.124 13 Y CA 3.255 61.321 58.100 -0.056 0.000 1.178 13 Y CB -0.020 38.402 38.460 -0.064 0.000 1.010 13 Y HN -0.351 7.987 8.280 0.095 0.000 0.536 14 A N -0.919 121.938 122.820 0.062 0.000 1.858 14 A HA -0.449 3.889 4.320 0.030 0.000 0.216 14 A C 1.225 178.807 177.584 -0.003 0.000 1.190 14 A CA 3.097 55.145 52.037 0.018 0.000 0.617 14 A CB -0.921 18.073 19.000 -0.011 0.000 0.827 14 A HN 0.201 8.382 8.150 0.050 0.000 0.443 15 A N -2.169 120.636 122.820 -0.026 0.000 1.902 15 A HA -0.327 3.978 4.320 -0.025 0.000 0.217 15 A C 1.835 179.396 177.584 -0.038 0.000 1.181 15 A CA 2.934 54.951 52.037 -0.034 0.000 0.623 15 A CB -0.827 18.145 19.000 -0.046 0.000 0.818 15 A HN -0.483 7.647 8.150 -0.034 0.000 0.443 16 R N -1.361 119.104 120.500 -0.059 0.000 2.091 16 R HA -0.315 3.989 4.340 -0.061 0.000 0.238 16 R C 2.315 178.608 176.300 -0.011 0.000 1.136 16 R CA 3.090 59.157 56.100 -0.056 0.000 0.959 16 R CB -0.149 30.083 30.300 -0.114 0.000 0.856 16 R HN -0.721 7.500 8.270 -0.082 0.000 0.437 17 I N -0.876 119.702 120.570 0.014 0.000 2.353 17 I HA -0.412 3.777 4.170 0.031 0.000 0.248 17 I C 1.936 178.059 176.117 0.010 0.000 1.119 17 I CA 3.684 65.000 61.300 0.026 0.000 1.417 17 I CB -0.120 37.905 38.000 0.043 0.000 1.078 17 I HN -0.271 7.838 8.210 0.018 0.112 0.421 18 E N -0.912 119.289 120.200 0.002 0.000 2.150 18 E HA -0.327 4.023 4.350 0.001 0.000 0.193 18 E C 2.360 178.957 176.600 -0.005 0.000 0.985 18 E CA 2.970 59.369 56.400 -0.002 0.000 0.814 18 E CB -0.808 28.888 29.700 -0.006 0.000 0.752 18 E HN -0.350 8.010 8.360 0.000 0.000 0.466 19 A N -0.473 122.342 122.820 -0.009 0.000 1.929 19 A HA -0.146 4.168 4.320 -0.010 0.000 0.216 19 A C 2.283 179.864 177.584 -0.006 0.000 1.176 19 A CA 2.923 54.954 52.037 -0.010 0.000 0.628 19 A CB -0.645 18.345 19.000 -0.018 0.000 0.816 19 A HN -0.459 7.684 8.150 -0.012 0.000 0.444 20 L N -1.590 119.632 121.223 -0.002 0.000 2.093 20 L HA -0.396 3.944 4.340 0.001 0.000 0.208 20 L C 2.237 179.109 176.870 0.003 0.000 1.085 20 L CA 3.026 57.868 54.840 0.003 0.000 0.755 20 L CB -0.110 41.955 42.059 0.009 0.000 0.904 20 L HN -0.480 7.749 8.230 -0.001 0.000 0.435 21 I N -1.030 119.542 120.570 0.004 0.000 2.179 21 I HA -0.601 3.571 4.170 0.004 0.000 0.242 21 I C 1.877 177.995 176.117 0.001 0.000 1.088 21 I CA 4.233 65.535 61.300 0.003 0.000 1.357 21 I CB -0.416 37.586 38.000 0.004 0.000 1.051 21 I HN -0.178 8.034 8.210 0.004 0.000 0.409 22 R N -0.769 119.730 120.500 -0.001 0.000 2.091 22 R HA -0.339 4.190 4.340 -0.002 -0.190 0.238 22 R C 2.615 178.914 176.300 -0.002 0.000 1.136 22 R CA 3.618 59.717 56.100 -0.002 0.000 0.959 22 R CB -0.253 30.044 30.300 -0.004 0.000 0.856 22 R HN -0.312 7.958 8.270 -0.002 0.000 0.437 23 A N -2.271 120.547 122.820 -0.002 0.000 1.968 23 A HA -0.109 4.209 4.320 -0.002 0.000 0.217 23 A C 1.531 179.115 177.584 -0.000 0.000 1.169 23 A CA 2.574 54.610 52.037 -0.002 0.000 0.638 23 A CB -0.582 18.417 19.000 -0.002 0.000 0.812 23 A HN -0.489 7.660 8.150 -0.002 0.000 0.446 24 A N -1.783 121.037 122.820 0.001 0.000 1.968 24 A HA -0.244 4.077 4.320 0.001 0.000 0.217 24 A C 2.329 179.914 177.584 0.001 0.000 1.169 24 A CA 2.635 54.673 52.037 0.002 0.000 0.638 24 A CB -0.723 18.279 19.000 0.003 0.000 0.812 24 A HN -0.181 7.970 8.150 0.001 0.000 0.446 25 Q N -1.277 118.524 119.800 0.001 0.000 2.084 25 Q HA -0.415 3.925 4.340 0.001 0.000 0.202 25 Q C 2.239 178.239 176.000 -0.000 0.000 0.978 25 Q CA 3.375 59.178 55.803 0.000 0.000 0.844 25 Q CB -0.119 28.619 28.738 0.000 0.000 0.898 25 Q HN 0.218 8.488 8.270 0.001 0.000 0.426 26 E N 0.062 120.261 120.200 -0.001 0.000 2.017 26 E HA -0.430 3.920 4.350 -0.001 0.000 0.193 26 E C 2.191 178.791 176.600 -0.001 0.000 0.997 26 E CA 3.078 59.478 56.400 -0.001 0.000 0.804 26 E CB -0.166 29.533 29.700 -0.001 0.000 0.757 26 E HN -0.553 7.807 8.360 -0.001 0.000 0.448 27 Q N -1.421 118.379 119.800 -0.000 0.000 2.170 27 Q HA -0.314 4.026 4.340 -0.000 0.000 0.203 27 Q C 2.337 178.337 176.000 0.000 0.000 0.976 27 Q CA 2.719 58.522 55.803 0.000 0.000 0.858 27 Q CB -0.337 28.401 28.738 0.000 0.000 0.907 27 Q HN -0.490 7.780 8.270 -0.000 0.000 0.433 28 Q N -0.266 119.534 119.800 0.001 0.000 2.083 28 Q HA -0.283 4.057 4.340 0.001 0.000 0.198 28 Q C 2.211 178.212 176.000 0.000 0.000 0.969 28 Q CA 2.940 58.743 55.803 0.001 0.000 0.838 28 Q CB -0.460 28.279 28.738 0.001 0.000 0.900 28 Q HN -0.434 7.817 8.270 0.001 0.019 0.436 29 E N 0.221 120.421 120.200 0.000 0.000 2.049 29 E HA -0.372 4.121 4.350 0.000 -0.143 0.198 29 E C 2.615 179.215 176.600 -0.000 0.000 1.007 29 E CA 3.362 59.762 56.400 0.000 0.000 0.809 29 E CB -0.140 29.560 29.700 -0.000 0.000 0.749 29 E HN -0.522 7.838 8.360 0.000 0.000 0.450 30 K N -2.193 118.206 120.400 -0.000 0.000 2.097 30 K HA -0.312 4.008 4.320 -0.000 0.000 0.205 30 K C 2.597 179.197 176.600 0.000 0.000 1.050 30 K CA 3.121 59.408 56.287 -0.000 0.000 0.938 30 K CB -0.245 32.255 32.500 -0.000 0.000 0.718 30 K HN -0.532 7.718 8.250 -0.000 0.000 0.442 31 N N 0.013 118.713 118.700 0.000 0.000 2.120 31 N HA -0.262 4.478 4.740 0.000 0.000 0.188 31 N C 2.344 177.854 175.510 0.000 0.000 1.024 31 N CA 2.921 55.971 53.050 0.000 0.000 0.852 31 N CB -0.485 38.002 38.487 0.001 0.000 1.003 31 N HN -0.156 8.224 8.380 0.000 0.000 0.424 32 E N 0.083 120.283 120.200 0.000 0.000 2.150 32 E HA -0.347 4.003 4.350 0.000 0.000 0.193 32 E C 2.065 178.665 176.600 0.000 0.000 0.985 32 E CA 2.851 59.252 56.400 0.000 0.000 0.814 32 E CB -0.178 29.522 29.700 0.000 0.000 0.752 32 E HN -0.272 8.088 8.360 0.000 0.000 0.466 33 A N -0.270 122.550 122.820 0.000 0.000 1.872 33 A HA -0.299 4.021 4.320 0.000 0.000 0.214 33 A C 1.601 179.185 177.584 0.000 0.000 1.187 33 A CA 3.037 55.074 52.037 0.000 0.000 0.614 33 A CB -0.549 18.451 19.000 -0.000 0.000 0.826 33 A HN -0.626 7.524 8.150 0.000 0.000 0.442 34 A N -1.991 120.829 122.820 0.000 0.000 2.014 34 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 34 A C 1.855 179.439 177.584 0.000 0.000 1.163 34 A CA 2.660 54.697 52.037 0.000 0.000 0.652 34 A CB -0.647 18.353 19.000 0.000 0.000 0.808 34 A HN -0.250 7.900 8.150 0.000 0.000 0.449 35 L N -1.336 119.887 121.223 0.000 0.000 2.072 35 L HA -0.197 4.143 4.340 0.000 0.000 0.205 35 L C 1.624 178.494 176.870 0.000 0.000 1.079 35 L CA 2.402 57.242 54.840 0.000 0.000 0.752 35 L CB -0.913 41.147 42.059 0.000 0.000 0.906 35 L HN -0.379 7.831 8.230 0.000 0.020 0.436 36 R N -0.873 119.627 120.500 0.000 0.000 2.127 36 R HA -0.309 4.032 4.340 0.000 0.000 0.238 36 R C 1.539 177.839 176.300 0.000 0.000 1.134 36 R CA 2.437 58.537 56.100 0.000 0.000 0.975 36 R CB 0.124 30.424 30.300 0.000 0.000 0.865 36 R HN -0.573 7.697 8.270 0.000 0.000 0.447 37 E N -1.517 118.683 120.200 0.000 0.000 2.046 37 E HA -0.144 4.207 4.350 0.000 0.000 0.190 37 E C 0.365 176.965 176.600 0.000 0.000 0.982 37 E CA 1.246 57.646 56.400 0.000 0.000 0.800 37 E CB 0.395 30.095 29.700 -0.000 0.000 0.756 37 E HN -0.625 7.622 8.360 0.000 0.113 0.449 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