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 1zw0_1_G DATA FIRST_RESID 2 DATA SEQUENCE TQLEEQLHNV ETVRSITMQL EMALTKLKKD MMXXXXXXXX XXWQRESKAL DATA SEQUENCE ESAIAIIHYV AGDL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.705 174.700 0.009 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.870 68.868 0.002 0.000 0.612 3 Q N -0.502 119.304 119.800 0.010 0.000 2.079 3 Q HA 0.008 4.348 4.340 0.000 0.000 0.200 3 Q C 2.000 178.011 176.000 0.018 0.000 0.974 3 Q CA 1.485 57.297 55.803 0.014 0.000 0.840 3 Q CB -0.269 28.476 28.738 0.011 0.000 0.898 3 Q HN 0.587 nan 8.270 nan 0.000 0.430 4 L N 1.158 122.389 121.223 0.014 0.000 2.083 4 L HA -0.172 4.168 4.340 0.000 0.000 0.209 4 L C 2.071 178.955 176.870 0.022 0.000 1.083 4 L CA 2.118 56.967 54.840 0.015 0.000 0.752 4 L CB -0.594 41.471 42.059 0.010 0.000 0.899 4 L HN 0.351 nan 8.230 nan 0.000 0.433 5 E N -0.710 119.502 120.200 0.020 0.000 2.051 5 E HA -0.308 4.042 4.350 0.000 0.000 0.192 5 E C 2.071 178.703 176.600 0.054 0.000 0.991 5 E CA 1.299 57.714 56.400 0.025 0.000 0.799 5 E CB -0.067 29.637 29.700 0.006 0.000 0.748 5 E HN 0.583 nan 8.360 nan 0.000 0.449 6 E N 0.658 120.890 120.200 0.053 0.000 2.118 6 E HA -0.238 4.113 4.350 0.000 0.000 0.195 6 E C 2.027 178.681 176.600 0.090 0.000 0.992 6 E CA 1.739 58.194 56.400 0.091 0.000 0.804 6 E CB -0.064 29.675 29.700 0.065 0.000 0.741 6 E HN 0.326 nan 8.360 nan 0.000 0.458 7 Q N -0.649 119.183 119.800 0.053 0.000 2.050 7 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 7 Q C 2.082 178.106 176.000 0.041 0.000 0.980 7 Q CA 1.373 57.198 55.803 0.036 0.000 0.840 7 Q CB -0.149 28.602 28.738 0.022 0.000 0.898 7 Q HN 0.255 nan 8.270 nan 0.000 0.424 8 L N -0.223 121.032 121.223 0.053 0.000 2.083 8 L HA -0.186 4.154 4.340 0.000 0.000 0.209 8 L C 2.266 179.190 176.870 0.089 0.000 1.083 8 L CA 1.851 56.725 54.840 0.056 0.000 0.752 8 L CB -0.749 41.341 42.059 0.051 0.000 0.899 8 L HN 0.297 nan 8.230 nan 0.000 0.433 9 H N -0.528 118.544 119.070 0.004 0.000 2.387 9 H HA -0.090 4.466 4.556 0.000 0.000 0.299 9 H C 2.009 177.340 175.328 0.006 0.000 1.090 9 H CA 1.618 57.669 56.048 0.004 0.000 1.332 9 H CB 0.068 29.831 29.762 0.003 0.000 1.386 9 H HN 0.276 nan 8.280 nan 0.000 0.516 10 N N -0.203 118.454 118.700 -0.071 0.000 2.188 10 N HA -0.116 4.624 4.740 0.000 0.000 0.184 10 N C 2.101 177.550 175.510 -0.102 0.000 1.018 10 N CA 1.156 54.127 53.050 -0.131 0.000 0.858 10 N CB -0.345 38.113 38.487 -0.049 0.000 0.989 10 N HN 0.230 nan 8.380 nan 0.000 0.426 11 V N 1.598 121.484 119.914 -0.046 0.000 2.295 11 V HA -0.194 3.926 4.120 0.000 0.000 0.246 11 V C 2.012 178.090 176.094 -0.027 0.000 1.049 11 V CA 1.559 63.846 62.300 -0.022 0.000 1.024 11 V CB -0.479 31.346 31.823 0.003 0.000 0.648 11 V HN 0.307 nan 8.190 nan 0.000 0.447 12 E N -0.133 120.050 120.200 -0.030 0.000 2.118 12 E HA -0.198 4.152 4.350 0.000 0.000 0.195 12 E C 2.273 178.835 176.600 -0.064 0.000 0.992 12 E CA 1.825 58.215 56.400 -0.016 0.000 0.804 12 E CB -0.318 29.409 29.700 0.045 0.000 0.741 12 E HN 0.580 nan 8.360 nan 0.000 0.458 13 T N 0.676 115.121 114.554 -0.182 0.000 2.708 13 T HA -0.148 4.202 4.350 0.000 0.000 0.266 13 T C 2.082 176.734 174.700 -0.079 0.000 1.037 13 T CA 1.129 63.123 62.100 -0.177 0.000 1.146 13 T CB -0.273 68.413 68.868 -0.303 0.000 0.865 13 T HN -0.020 nan 8.240 nan 0.000 0.435 14 V N 1.414 121.290 119.914 -0.064 0.000 2.287 14 V HA -0.205 3.915 4.120 0.000 0.000 0.248 14 V C 2.656 178.756 176.094 0.011 0.000 1.053 14 V CA 1.932 64.216 62.300 -0.026 0.000 1.027 14 V CB -0.582 31.230 31.823 -0.018 0.000 0.646 14 V HN 0.376 nan 8.190 nan 0.000 0.447 15 R N -0.104 120.416 120.500 0.033 0.000 2.073 15 R HA -0.160 4.180 4.340 0.000 0.000 0.234 15 R C 2.509 178.849 176.300 0.066 0.000 1.134 15 R CA 2.014 58.166 56.100 0.087 0.000 0.952 15 R CB -0.369 29.969 30.300 0.064 0.000 0.850 15 R HN 0.519 nan 8.270 nan 0.000 0.433 16 S N 0.826 116.542 115.700 0.028 0.000 2.370 16 S HA -0.143 4.328 4.470 0.000 0.000 0.226 16 S C 1.917 176.527 174.600 0.017 0.000 1.033 16 S CA 1.540 59.753 58.200 0.021 0.000 1.011 16 S CB -0.239 62.968 63.200 0.012 0.000 0.852 16 S HN 0.324 nan 8.310 nan 0.000 0.457 17 I N 1.816 122.389 120.570 0.005 0.000 2.286 17 I HA -0.191 3.979 4.170 0.000 0.000 0.248 17 I C 2.906 179.025 176.117 0.004 0.000 1.115 17 I CA 1.567 62.865 61.300 -0.003 0.000 1.392 17 I CB -0.979 37.011 38.000 -0.016 0.000 1.065 17 I HN 0.449 nan 8.210 nan 0.000 0.418 18 T N -0.783 113.781 114.554 0.017 0.000 2.788 18 T HA -0.179 4.171 4.350 0.000 0.000 0.268 18 T C 1.862 176.591 174.700 0.048 0.000 1.044 18 T CA 1.101 63.211 62.100 0.017 0.000 1.139 18 T CB -0.379 68.489 68.868 0.001 0.000 0.867 18 T HN 0.218 nan 8.240 nan 0.000 0.454 19 M N 0.884 120.525 119.600 0.068 0.000 2.117 19 M HA -0.110 4.370 4.480 0.000 0.000 0.262 19 M C 2.800 179.115 176.300 0.025 0.000 1.065 19 M CA 1.986 57.318 55.300 0.052 0.000 1.114 19 M CB -0.577 32.049 32.600 0.043 0.000 1.361 19 M HN 0.405 nan 8.290 nan 0.000 0.408 20 Q N 0.693 120.502 119.800 0.015 0.000 2.096 20 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 20 Q C 2.030 178.027 176.000 -0.005 0.000 0.982 20 Q CA 1.456 57.260 55.803 0.003 0.000 0.850 20 Q CB -0.098 28.640 28.738 -0.002 0.000 0.901 20 Q HN 0.392 nan 8.270 nan 0.000 0.422 21 L N 1.058 122.278 121.223 -0.006 0.000 2.056 21 L HA -0.136 4.205 4.340 0.000 0.000 0.207 21 L C 1.785 178.648 176.870 -0.011 0.000 1.078 21 L CA 1.899 56.730 54.840 -0.015 0.000 0.749 21 L CB -0.441 41.606 42.059 -0.021 0.000 0.901 21 L HN 0.234 nan 8.230 nan 0.000 0.433 22 E N -0.850 119.352 120.200 0.004 0.000 2.058 22 E HA -0.286 4.064 4.350 0.000 0.000 0.194 22 E C 2.176 178.779 176.600 0.004 0.000 0.997 22 E CA 1.935 58.342 56.400 0.011 0.000 0.801 22 E CB -0.293 29.425 29.700 0.030 0.000 0.746 22 E HN 0.532 nan 8.360 nan 0.000 0.450 23 M N 0.215 119.817 119.600 0.003 0.000 2.175 23 M HA -0.119 4.361 4.480 0.000 0.000 0.264 23 M C 2.500 178.793 176.300 -0.011 0.000 1.063 23 M CA 1.252 56.551 55.300 -0.001 0.000 1.119 23 M CB -0.200 32.400 32.600 0.000 0.000 1.377 23 M HN 0.139 nan 8.290 nan 0.000 0.415 24 A N 0.540 123.348 122.820 -0.020 0.000 1.933 24 A HA -0.111 4.209 4.320 0.000 0.000 0.218 24 A C 2.085 179.642 177.584 -0.044 0.000 1.175 24 A CA 1.297 53.312 52.037 -0.036 0.000 0.628 24 A CB -0.849 18.123 19.000 -0.046 0.000 0.814 24 A HN 0.444 nan 8.150 nan 0.000 0.444 25 L N -0.799 120.404 121.223 -0.033 0.000 2.056 25 L HA -0.151 4.189 4.340 0.000 0.000 0.207 25 L C 2.779 179.643 176.870 -0.010 0.000 1.078 25 L CA 1.696 56.520 54.840 -0.027 0.000 0.749 25 L CB -0.892 41.161 42.059 -0.011 0.000 0.901 25 L HN 0.339 nan 8.230 nan 0.000 0.433 26 T N -0.556 113.996 114.554 -0.003 0.000 2.720 26 T HA -0.261 4.089 4.350 0.000 0.000 0.268 26 T C 1.920 176.620 174.700 0.001 0.000 1.037 26 T CA 1.608 63.710 62.100 0.004 0.000 1.144 26 T CB -0.107 68.764 68.868 0.006 0.000 0.864 26 T HN 0.249 nan 8.240 nan 0.000 0.444 27 K N 0.435 120.828 120.400 -0.011 0.000 2.057 27 K HA -0.053 4.267 4.320 0.000 0.000 0.206 27 K C 2.287 178.877 176.600 -0.017 0.000 1.050 27 K CA 0.918 57.196 56.287 -0.014 0.000 0.935 27 K CB -0.325 32.161 32.500 -0.023 0.000 0.715 27 K HN 0.156 nan 8.250 nan 0.000 0.439 28 L N 1.829 123.029 121.223 -0.039 0.000 1.990 28 L HA -0.231 4.109 4.340 0.000 0.000 0.213 28 L C 2.530 179.409 176.870 0.014 0.000 1.072 28 L CA 2.911 57.715 54.840 -0.059 0.000 0.755 28 L CB -0.908 41.065 42.059 -0.143 0.000 0.889 28 L HN 0.203 nan 8.230 nan 0.000 0.432 29 K N -0.176 120.245 120.400 0.035 0.000 2.026 29 K HA -0.178 4.142 4.320 0.000 0.000 0.208 29 K C 2.198 178.828 176.600 0.051 0.000 1.048 29 K CA 1.942 58.269 56.287 0.066 0.000 0.929 29 K CB -0.889 31.647 32.500 0.059 0.000 0.713 29 K HN 0.566 nan 8.250 nan 0.000 0.439 30 K N 0.327 120.746 120.400 0.031 0.000 2.057 30 K HA -0.113 4.207 4.320 0.000 0.000 0.207 30 K C 1.902 178.518 176.600 0.027 0.000 1.049 30 K CA 1.430 57.732 56.287 0.025 0.000 0.931 30 K CB -0.133 32.376 32.500 0.016 0.000 0.714 30 K HN 0.384 nan 8.250 nan 0.000 0.440 31 D N 0.714 121.129 120.400 0.024 0.000 2.178 31 D HA -0.133 4.507 4.640 0.000 0.000 0.201 31 D C 1.729 178.054 176.300 0.041 0.000 0.980 31 D CA 0.961 54.976 54.000 0.025 0.000 0.842 31 D CB -0.065 40.744 40.800 0.015 0.000 0.948 31 D HN 0.009 nan 8.370 nan 0.000 0.472 32 M N -0.381 119.256 119.600 0.062 0.000 2.202 32 M HA -0.076 4.404 4.480 0.000 0.000 0.262 32 M C 0.833 177.166 176.300 0.054 0.000 1.063 32 M CA 1.100 56.448 55.300 0.081 0.000 1.097 32 M CB 0.041 32.714 32.600 0.120 0.000 1.382 32 M HN -0.077 nan 8.290 nan 0.000 0.413 45 Q N 1.763 121.655 119.800 0.155 0.000 2.112 45 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 45 Q C 2.509 178.553 176.000 0.074 0.000 0.987 45 Q CA 3.325 59.186 55.803 0.096 0.000 0.858 45 Q CB 0.039 28.802 28.738 0.041 0.000 0.905 45 Q HN 0.397 nan 8.270 nan 0.000 0.420 46 R N 0.638 121.173 120.500 0.058 0.000 2.066 46 R HA -0.171 4.169 4.340 0.000 0.000 0.232 46 R C 1.830 178.166 176.300 0.060 0.000 1.131 46 R CA 1.848 57.974 56.100 0.043 0.000 0.955 46 R CB -1.201 29.115 30.300 0.026 0.000 0.851 46 R HN 0.419 nan 8.270 nan 0.000 0.432 47 E N 0.422 120.682 120.200 0.100 0.000 2.072 47 E HA -0.065 4.285 4.350 0.000 0.000 0.191 47 E C 2.413 179.058 176.600 0.076 0.000 0.985 47 E CA 1.552 58.013 56.400 0.101 0.000 0.801 47 E CB -0.188 29.612 29.700 0.167 0.000 0.750 47 E HN 0.494 nan 8.360 nan 0.000 0.452 48 S N 0.352 116.108 115.700 0.094 0.000 2.359 48 S HA -0.262 4.208 4.470 0.000 0.000 0.223 48 S C 1.886 176.507 174.600 0.036 0.000 1.039 48 S CA 1.697 59.934 58.200 0.061 0.000 1.042 48 S CB -0.234 63.013 63.200 0.078 0.000 0.915 48 S HN 0.222 nan 8.310 nan 0.000 0.439 49 K N 0.943 121.365 120.400 0.036 0.000 2.057 49 K HA -0.035 4.285 4.320 0.000 0.000 0.206 49 K C 2.211 178.818 176.600 0.012 0.000 1.050 49 K CA 1.141 57.440 56.287 0.021 0.000 0.935 49 K CB -0.353 32.159 32.500 0.020 0.000 0.715 49 K HN 0.292 nan 8.250 nan 0.000 0.439 50 A N 1.532 124.362 122.820 0.016 0.000 1.877 50 A HA -0.135 4.185 4.320 0.000 0.000 0.216 50 A C 2.136 179.720 177.584 -0.000 0.000 1.186 50 A CA 1.360 53.402 52.037 0.008 0.000 0.620 50 A CB -0.626 18.383 19.000 0.014 0.000 0.822 50 A HN 0.329 nan 8.150 nan 0.000 0.443 51 L N -0.722 120.502 121.223 0.003 0.000 2.056 51 L HA -0.150 4.190 4.340 0.000 0.000 0.207 51 L C 2.645 179.503 176.870 -0.019 0.000 1.078 51 L CA 1.154 55.988 54.840 -0.010 0.000 0.749 51 L CB -0.569 41.485 42.059 -0.008 0.000 0.901 51 L HN 0.362 nan 8.230 nan 0.000 0.433 52 E N -0.037 120.158 120.200 -0.009 0.000 2.110 52 E HA -0.155 4.195 4.350 0.000 0.000 0.193 52 E C 2.359 178.947 176.600 -0.019 0.000 0.988 52 E CA 1.345 57.739 56.400 -0.009 0.000 0.804 52 E CB -0.123 29.581 29.700 0.006 0.000 0.745 52 E HN 0.394 nan 8.360 nan 0.000 0.458 53 S N 0.997 116.687 115.700 -0.018 0.000 2.355 53 S HA -0.094 4.376 4.470 0.000 0.000 0.222 53 S C 2.149 176.727 174.600 -0.038 0.000 1.031 53 S CA 0.983 59.168 58.200 -0.026 0.000 0.993 53 S CB -0.204 62.983 63.200 -0.021 0.000 0.859 53 S HN 0.400 nan 8.310 nan 0.000 0.453 54 A N 1.625 124.423 122.820 -0.037 0.000 1.917 54 A HA -0.117 4.204 4.320 0.000 0.000 0.219 54 A C 2.063 179.596 177.584 -0.085 0.000 1.182 54 A CA 1.376 53.386 52.037 -0.046 0.000 0.633 54 A CB -0.836 18.142 19.000 -0.037 0.000 0.819 54 A HN 0.490 nan 8.150 nan 0.000 0.448 55 I N -0.345 120.160 120.570 -0.109 0.000 2.208 55 I HA -0.315 3.855 4.170 0.000 0.000 0.245 55 I C 2.990 178.929 176.117 -0.296 0.000 1.097 55 I CA 1.087 62.251 61.300 -0.226 0.000 1.363 55 I CB -0.386 37.511 38.000 -0.172 0.000 1.051 55 I HN 0.377 nan 8.210 nan 0.000 0.413 56 A N 1.179 123.934 122.820 -0.108 0.000 1.908 56 A HA -0.196 4.124 4.320 0.000 0.000 0.218 56 A C 2.235 179.827 177.584 0.014 0.000 1.181 56 A CA 1.519 53.550 52.037 -0.010 0.000 0.627 56 A CB -0.636 18.366 19.000 0.003 0.000 0.818 56 A HN 0.326 nan 8.150 nan 0.000 0.445 57 I N -0.025 120.536 120.570 -0.016 0.000 2.226 57 I HA -0.236 3.934 4.170 0.000 0.000 0.245 57 I C 2.453 178.609 176.117 0.066 0.000 1.100 57 I CA 1.258 62.583 61.300 0.043 0.000 1.374 57 I CB -1.320 36.687 38.000 0.013 0.000 1.057 57 I HN 0.316 nan 8.210 nan 0.000 0.413 58 I N 0.329 120.877 120.570 -0.037 0.000 2.151 58 I HA -0.366 3.804 4.170 0.000 0.000 0.243 58 I C 2.599 178.736 176.117 0.034 0.000 1.080 58 I CA 1.732 63.002 61.300 -0.050 0.000 1.339 58 I CB -0.632 37.278 38.000 -0.151 0.000 1.039 58 I HN 0.304 nan 8.210 nan 0.000 0.409 59 H N -1.591 117.520 119.070 0.068 0.000 2.389 59 H HA -0.221 4.335 4.556 0.000 0.000 0.299 59 H C 2.075 177.473 175.328 0.116 0.000 1.081 59 H CA 1.408 57.498 56.048 0.071 0.000 1.345 59 H CB -0.054 29.746 29.762 0.064 0.000 1.393 59 H HN 0.280 nan 8.280 nan 0.000 0.520 60 Y N 1.045 121.410 120.300 0.110 0.000 2.181 60 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 60 Y C 2.300 178.225 175.900 0.042 0.000 1.146 60 Y CA 0.994 59.131 58.100 0.062 0.000 1.164 60 Y CB -0.395 38.087 38.460 0.037 0.000 0.982 60 Y HN -0.041 nan 8.280 nan 0.000 0.515 61 V N -0.246 119.724 119.914 0.094 0.000 2.453 61 V HA -0.249 3.871 4.120 0.000 0.000 0.247 61 V C 2.547 178.625 176.094 -0.026 0.000 1.048 61 V CA 1.617 63.910 62.300 -0.012 0.000 1.049 61 V CB -1.346 30.496 31.823 0.033 0.000 0.672 61 V HN 0.499 nan 8.190 nan 0.000 0.457 62 A N -0.720 122.115 122.820 0.025 0.000 2.014 62 A HA 0.232 4.552 4.320 0.000 0.000 0.218 62 A C 2.263 179.847 177.584 -0.000 0.000 1.163 62 A CA 1.676 53.727 52.037 0.024 0.000 0.652 62 A CB -0.589 18.454 19.000 0.071 0.000 0.808 62 A HN 1.128 nan 8.150 nan 0.000 0.449 63 G N -0.854 107.941 108.800 -0.007 0.000 2.253 63 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 63 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 63 G C 0.102 174.998 174.900 -0.007 0.000 0.998 63 G CA 0.417 45.493 45.100 -0.039 0.000 0.621 63 G HN 0.509 nan 8.290 nan 0.000 0.524 64 D N 0.692 121.096 120.400 0.007 0.000 2.352 64 D HA 0.490 5.130 4.640 0.000 0.000 0.238 64 D C 1.730 178.002 176.300 -0.046 0.000 1.286 64 D CA 0.694 54.685 54.000 -0.015 0.000 0.923 64 D CB 0.111 40.906 40.800 -0.008 0.000 1.146 64 D HN 0.745 nan 8.370 nan 0.000 0.471 65 L N 0.000 121.169 121.223 -0.089 0.000 2.949 65 L HA 0.000 4.340 4.340 0.000 0.000 0.249 65 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 65 L CB 0.000 41.899 42.059 -0.267 0.000 0.961 65 L HN 0.000 nan 8.230 nan 0.000 0.502