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 2q5u_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 2 M N 1.255 120.854 119.600 -0.001 0.000 2.200 2 M HA -0.024 4.456 4.480 0.000 0.000 0.265 2 M C 2.089 178.389 176.300 -0.001 0.000 1.066 2 M CA 1.323 56.623 55.300 -0.001 0.000 1.127 2 M CB -0.125 32.474 32.600 -0.001 0.000 1.379 2 M HN 0.025 nan 8.290 nan 0.000 0.420 3 K N 0.814 121.213 120.400 -0.001 0.000 2.074 3 K HA -0.262 4.058 4.320 0.000 0.000 0.209 3 K C 1.891 178.490 176.600 -0.001 0.000 1.048 3 K CA 1.888 58.175 56.287 -0.001 0.000 0.926 3 K CB -0.270 32.229 32.500 -0.001 0.000 0.713 3 K HN 0.418 nan 8.250 nan 0.000 0.444 4 Q N 0.281 120.081 119.800 -0.001 0.000 2.084 4 Q HA -0.102 4.239 4.340 0.000 0.000 0.202 4 Q C 2.233 178.232 176.000 -0.001 0.000 0.978 4 Q CA 1.429 57.232 55.803 -0.001 0.000 0.844 4 Q CB -0.043 28.695 28.738 -0.001 0.000 0.898 4 Q HN 0.341 nan 8.270 nan 0.000 0.426 5 I N 0.564 121.133 120.570 -0.001 0.000 2.179 5 I HA -0.292 3.879 4.170 0.000 0.000 0.242 5 I C 2.082 178.199 176.117 -0.001 0.000 1.088 5 I CA 1.510 62.810 61.300 -0.001 0.000 1.357 5 I CB -0.205 37.795 38.000 -0.001 0.000 1.051 5 I HN 0.286 nan 8.210 nan 0.000 0.409 6 E N 0.549 120.749 120.200 -0.001 0.000 2.118 6 E HA -0.245 4.106 4.350 0.000 0.000 0.195 6 E C 1.666 178.266 176.600 -0.001 0.000 0.992 6 E CA 1.430 57.829 56.400 -0.001 0.000 0.804 6 E CB -0.064 29.636 29.700 -0.001 0.000 0.741 6 E HN 0.454 nan 8.360 nan 0.000 0.458 7 D N 0.221 120.621 120.400 -0.001 0.000 2.183 7 D HA -0.116 4.524 4.640 0.000 0.000 0.203 7 D C 1.794 178.093 176.300 -0.001 0.000 0.969 7 D CA 0.896 54.895 54.000 -0.001 0.000 0.842 7 D CB -0.035 40.765 40.800 -0.001 0.000 0.957 7 D HN -0.071 nan 8.370 nan 0.000 0.484 8 K N 0.729 121.129 120.400 -0.001 0.000 2.057 8 K HA 0.010 4.330 4.320 0.000 0.000 0.206 8 K C 1.995 178.594 176.600 -0.001 0.000 1.050 8 K CA 0.614 56.900 56.287 -0.001 0.000 0.935 8 K CB -0.385 32.114 32.500 -0.001 0.000 0.715 8 K HN 0.096 nan 8.250 nan 0.000 0.439 9 I N 0.717 121.286 120.570 -0.001 0.000 2.208 9 I HA -0.308 3.862 4.170 0.000 0.000 0.245 9 I C 2.066 178.182 176.117 -0.001 0.000 1.097 9 I CA 1.536 62.835 61.300 -0.001 0.000 1.363 9 I CB -0.255 37.744 38.000 -0.001 0.000 1.051 9 I HN 0.307 nan 8.210 nan 0.000 0.413 10 E N 0.292 120.491 120.200 -0.001 0.000 2.058 10 E HA -0.308 4.042 4.350 0.000 0.000 0.194 10 E C 2.038 178.638 176.600 -0.001 0.000 0.997 10 E CA 1.601 58.001 56.400 -0.001 0.000 0.801 10 E CB -0.063 29.636 29.700 -0.001 0.000 0.746 10 E HN 0.342 nan 8.360 nan 0.000 0.450 11 E N 1.017 121.216 120.200 -0.001 0.000 2.077 11 E HA -0.159 4.192 4.350 0.000 0.000 0.193 11 E C 1.826 178.425 176.600 -0.002 0.000 0.989 11 E CA 1.083 57.483 56.400 -0.002 0.000 0.800 11 E CB -0.207 29.492 29.700 -0.001 0.000 0.746 11 E HN 0.253 nan 8.360 nan 0.000 0.452 12 I N 0.665 121.233 120.570 -0.002 0.000 2.179 12 I HA -0.253 3.917 4.170 0.000 0.000 0.242 12 I C 2.314 178.430 176.117 -0.002 0.000 1.088 12 I CA 1.550 62.849 61.300 -0.002 0.000 1.357 12 I CB -0.333 37.666 38.000 -0.002 0.000 1.051 12 I HN 0.187 nan 8.210 nan 0.000 0.409 13 E N 0.370 120.569 120.200 -0.002 0.000 2.110 13 E HA -0.182 4.169 4.350 0.000 0.000 0.193 13 E C 2.331 178.929 176.600 -0.002 0.000 0.988 13 E CA 1.580 57.979 56.400 -0.002 0.000 0.804 13 E CB -0.080 29.619 29.700 -0.002 0.000 0.745 13 E HN 0.396 nan 8.360 nan 0.000 0.458 14 S N 0.746 116.445 115.700 -0.002 0.000 2.368 14 S HA -0.098 4.372 4.470 0.000 0.000 0.224 14 S C 1.752 176.350 174.600 -0.002 0.000 1.029 14 S CA 0.852 59.051 58.200 -0.002 0.000 0.988 14 S CB -0.026 63.173 63.200 -0.002 0.000 0.838 14 S HN 0.182 nan 8.310 nan 0.000 0.462 15 K N 1.063 121.462 120.400 -0.003 0.000 2.097 15 K HA -0.121 4.199 4.320 0.000 0.000 0.206 15 K C 2.405 179.003 176.600 -0.004 0.000 1.049 15 K CA 1.072 57.357 56.287 -0.003 0.000 0.933 15 K CB -0.168 32.330 32.500 -0.003 0.000 0.717 15 K HN 0.357 nan 8.250 nan 0.000 0.442 16 Q N 1.370 121.168 119.800 -0.003 0.000 2.124 16 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 16 Q C 2.016 178.014 176.000 -0.004 0.000 0.977 16 Q CA 1.653 57.454 55.803 -0.004 0.000 0.850 16 Q CB 0.092 28.828 28.738 -0.004 0.000 0.901 16 Q HN 0.065 nan 8.270 nan 0.000 0.429 17 K N 0.440 120.838 120.400 -0.003 0.000 2.057 17 K HA -0.145 4.175 4.320 0.000 0.000 0.207 17 K C 1.798 178.396 176.600 -0.004 0.000 1.049 17 K CA 1.489 57.773 56.287 -0.004 0.000 0.931 17 K CB 0.110 32.608 32.500 -0.003 0.000 0.714 17 K HN 0.067 nan 8.250 nan 0.000 0.440 18 K N 0.182 120.579 120.400 -0.004 0.000 2.057 18 K HA -0.112 4.208 4.320 0.000 0.000 0.207 18 K C 2.100 178.697 176.600 -0.006 0.000 1.049 18 K CA 1.708 57.993 56.287 -0.004 0.000 0.931 18 K CB -0.215 32.282 32.500 -0.004 0.000 0.714 18 K HN 0.183 nan 8.250 nan 0.000 0.440 19 I N 1.389 121.956 120.570 -0.006 0.000 2.179 19 I HA -0.280 3.890 4.170 0.000 0.000 0.242 19 I C 2.132 178.245 176.117 -0.008 0.000 1.088 19 I CA 1.458 62.754 61.300 -0.007 0.000 1.357 19 I CB -0.213 37.783 38.000 -0.007 0.000 1.051 19 I HN 0.202 nan 8.210 nan 0.000 0.409 20 E N 0.682 120.878 120.200 -0.007 0.000 2.077 20 E HA -0.211 4.139 4.350 0.000 0.000 0.193 20 E C 1.893 178.488 176.600 -0.009 0.000 0.989 20 E CA 1.227 57.622 56.400 -0.008 0.000 0.800 20 E CB -0.161 29.535 29.700 -0.006 0.000 0.746 20 E HN 0.474 nan 8.360 nan 0.000 0.452 21 N N 0.859 119.555 118.700 -0.007 0.000 2.166 21 N HA -0.175 4.565 4.740 0.000 0.000 0.186 21 N C 1.779 177.284 175.510 -0.010 0.000 1.019 21 N CA 0.985 54.031 53.050 -0.008 0.000 0.856 21 N CB -0.205 38.278 38.487 -0.005 0.000 0.993 21 N HN 0.107 nan 8.380 nan 0.000 0.426 22 E N 1.176 121.370 120.200 -0.010 0.000 2.072 22 E HA 0.025 4.376 4.350 0.000 0.000 0.191 22 E C 1.970 178.561 176.600 -0.016 0.000 0.985 22 E CA 0.625 57.018 56.400 -0.012 0.000 0.801 22 E CB -0.298 29.395 29.700 -0.011 0.000 0.750 22 E HN 0.339 nan 8.360 nan 0.000 0.452 23 I N 0.179 120.740 120.570 -0.016 0.000 2.226 23 I HA -0.289 3.881 4.170 0.000 0.000 0.245 23 I C 2.281 178.384 176.117 -0.023 0.000 1.100 23 I CA 1.069 62.358 61.300 -0.019 0.000 1.374 23 I CB -0.367 37.623 38.000 -0.017 0.000 1.057 23 I HN 0.166 nan 8.210 nan 0.000 0.413 24 A N 0.795 123.603 122.820 -0.020 0.000 1.902 24 A HA -0.200 4.121 4.320 0.000 0.000 0.217 24 A C 2.392 179.960 177.584 -0.026 0.000 1.181 24 A CA 1.438 53.462 52.037 -0.022 0.000 0.623 24 A CB -0.509 18.482 19.000 -0.015 0.000 0.818 24 A HN 0.316 nan 8.150 nan 0.000 0.443 25 R N -0.634 119.853 120.500 -0.022 0.000 2.066 25 R HA -0.017 4.323 4.340 0.000 0.000 0.232 25 R C 2.033 178.314 176.300 -0.033 0.000 1.131 25 R CA 1.533 57.619 56.100 -0.023 0.000 0.955 25 R CB -0.512 29.778 30.300 -0.017 0.000 0.851 25 R HN 0.556 nan 8.270 nan 0.000 0.432 26 I N 1.200 121.750 120.570 -0.032 0.000 2.163 26 I HA -0.335 3.835 4.170 0.000 0.000 0.243 26 I C 2.209 178.292 176.117 -0.056 0.000 1.085 26 I CA 1.581 62.857 61.300 -0.039 0.000 1.347 26 I CB -0.217 37.763 38.000 -0.033 0.000 1.044 26 I HN 0.153 nan 8.210 nan 0.000 0.408 27 K N 0.678 121.044 120.400 -0.057 0.000 2.057 27 K HA -0.174 4.146 4.320 0.000 0.000 0.207 27 K C 2.150 178.685 176.600 -0.108 0.000 1.049 27 K CA 1.304 57.545 56.287 -0.077 0.000 0.931 27 K CB -0.106 32.356 32.500 -0.063 0.000 0.714 27 K HN 0.265 nan 8.250 nan 0.000 0.440 28 K N 0.642 120.988 120.400 -0.089 0.000 2.057 28 K HA -0.145 4.176 4.320 0.000 0.000 0.207 28 K C 2.091 178.615 176.600 -0.127 0.000 1.049 28 K CA 0.963 57.186 56.287 -0.106 0.000 0.931 28 K CB -0.167 32.300 32.500 -0.055 0.000 0.714 28 K HN 0.001 nan 8.250 nan 0.000 0.440 29 L N 1.224 122.394 121.223 -0.089 0.000 2.056 29 L HA -0.118 4.222 4.340 0.000 0.000 0.207 29 L C 2.037 178.840 176.870 -0.112 0.000 1.078 29 L CA 1.316 56.108 54.840 -0.079 0.000 0.749 29 L CB -0.515 41.516 42.059 -0.047 0.000 0.901 29 L HN 0.091 nan 8.230 nan 0.000 0.433 30 L N -0.290 120.861 121.223 -0.119 0.000 2.046 30 L HA -0.246 4.094 4.340 0.000 0.000 0.208 30 L C 2.632 179.367 176.870 -0.226 0.000 1.077 30 L CA 2.213 56.973 54.840 -0.134 0.000 0.747 30 L CB -0.926 41.068 42.059 -0.109 0.000 0.896 30 L HN 0.624 nan 8.230 nan 0.000 0.432 31 Q N -0.515 119.090 119.800 -0.326 0.000 2.077 31 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 31 Q C 2.218 177.752 176.000 -0.776 0.000 0.989 31 Q CA 2.395 57.815 55.803 -0.638 0.000 0.853 31 Q CB -0.355 27.955 28.738 -0.712 0.000 0.907 31 Q HN 0.637 nan 8.270 nan 0.000 0.418 32 L N 0.838 121.802 121.223 -0.432 0.000 2.046 32 L HA -0.163 4.177 4.340 0.000 0.000 0.208 32 L C 2.872 179.716 176.870 -0.044 0.000 1.077 32 L CA 1.798 56.553 54.840 -0.141 0.000 0.747 32 L CB -0.820 41.229 42.059 -0.016 0.000 0.896 32 L HN 0.472 nan 8.230 nan 0.000 0.432 33 T N -3.393 111.110 114.554 -0.084 0.000 2.821 33 T HA -0.112 4.238 4.350 0.000 0.000 0.267 33 T C 1.835 176.521 174.700 -0.022 0.000 1.046 33 T CA 1.091 63.172 62.100 -0.031 0.000 1.139 33 T CB -0.716 68.129 68.868 -0.038 0.000 0.871 33 T HN 0.067 nan 8.240 nan 0.000 0.454 34 V N -0.045 119.812 119.914 -0.095 0.000 2.287 34 V HA -0.138 3.982 4.120 0.000 0.000 0.248 34 V C 2.619 178.764 176.094 0.085 0.000 1.053 34 V CA 1.579 63.846 62.300 -0.055 0.000 1.027 34 V CB -0.912 30.823 31.823 -0.146 0.000 0.646 34 V HN 0.555 nan 8.190 nan 0.000 0.447 35 W N 0.722 122.022 121.300 -0.000 0.000 2.338 35 W HA -0.064 4.596 4.660 -0.000 0.000 0.304 35 W C 2.573 179.092 176.519 -0.000 0.000 1.212 35 W CA 1.373 58.718 57.345 -0.000 0.000 1.264 35 W CB -1.619 27.841 29.460 -0.000 0.000 1.142 35 W HN 0.360 nan 8.180 nan 0.000 0.512 36 G N 0.375 109.313 108.800 0.230 0.000 2.421 36 G HA2 -0.238 3.723 3.960 0.000 0.000 0.216 36 G HA3 -0.238 3.723 3.960 0.000 0.000 0.216 36 G C 1.618 176.572 174.900 0.091 0.000 1.171 36 G CA 1.221 46.399 45.100 0.130 0.000 0.775 36 G HN 0.210 nan 8.290 nan 0.000 0.543 37 I N 0.327 120.944 120.570 0.078 0.000 2.179 37 I HA -0.143 4.027 4.170 0.000 0.000 0.242 37 I C 2.801 178.956 176.117 0.063 0.000 1.088 37 I CA 1.230 62.563 61.300 0.055 0.000 1.357 37 I CB -0.127 37.896 38.000 0.038 0.000 1.051 37 I HN 0.101 nan 8.210 nan 0.000 0.409 38 K N 0.349 120.804 120.400 0.092 0.000 2.097 38 K HA -0.207 4.113 4.320 0.000 0.000 0.206 38 K C 2.153 178.790 176.600 0.061 0.000 1.049 38 K CA 1.280 57.617 56.287 0.084 0.000 0.933 38 K CB -0.145 32.431 32.500 0.126 0.000 0.717 38 K HN 0.408 nan 8.250 nan 0.000 0.442 39 Q N 0.594 120.434 119.800 0.067 0.000 2.084 39 Q HA -0.107 4.234 4.340 0.000 0.000 0.202 39 Q C 2.135 178.153 176.000 0.030 0.000 0.978 39 Q CA 1.149 56.975 55.803 0.038 0.000 0.844 39 Q CB -0.077 28.683 28.738 0.038 0.000 0.898 39 Q HN 0.282 nan 8.270 nan 0.000 0.426 40 L N 0.365 121.609 121.223 0.035 0.000 2.056 40 L HA -0.217 4.123 4.340 0.000 0.000 0.207 40 L C 2.425 179.308 176.870 0.021 0.000 1.078 40 L CA 1.183 56.038 54.840 0.025 0.000 0.749 40 L CB -0.342 41.732 42.059 0.026 0.000 0.901 40 L HN 0.269 nan 8.230 nan 0.000 0.433 41 Q N -0.247 119.568 119.800 0.025 0.000 2.135 41 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 41 Q C 2.398 178.408 176.000 0.017 0.000 0.981 41 Q CA 1.668 57.483 55.803 0.021 0.000 0.856 41 Q CB -0.289 28.464 28.738 0.025 0.000 0.902 41 Q HN 0.573 nan 8.270 nan 0.000 0.425 42 A N 1.038 123.868 122.820 0.017 0.000 1.968 42 A HA -0.134 4.186 4.320 0.000 0.000 0.217 42 A C 1.970 179.558 177.584 0.007 0.000 1.169 42 A CA 0.834 52.877 52.037 0.010 0.000 0.638 42 A CB -0.246 18.758 19.000 0.007 0.000 0.812 42 A HN 0.167 nan 8.150 nan 0.000 0.446 43 R N -0.078 120.427 120.500 0.008 0.000 2.096 43 R HA -0.101 4.239 4.340 0.000 0.000 0.235 43 R C 1.882 178.186 176.300 0.006 0.000 1.127 43 R CA 1.740 57.844 56.100 0.006 0.000 0.968 43 R CB -0.540 29.764 30.300 0.007 0.000 0.861 43 R HN 0.826 nan 8.270 nan 0.000 0.440 44 I N -0.921 119.654 120.570 0.008 0.000 3.793 44 I HA 0.102 4.272 4.170 0.000 0.000 0.315 44 I C 0.766 176.887 176.117 0.006 0.000 1.275 44 I CA -0.353 60.951 61.300 0.007 0.000 1.214 44 I CB 0.003 38.007 38.000 0.008 0.000 1.018 44 I HN -0.104 nan 8.210 nan 0.000 0.439 45 L N 0.000 121.227 121.223 0.006 0.000 2.949 45 L HA 0.000 4.340 4.340 0.000 0.000 0.249 45 L CA 0.000 54.843 54.840 0.005 0.000 0.813 45 L CB 0.000 42.062 42.059 0.005 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502