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_F DATA FIRST_RESID 1 DATA SEQUENCE MTQLEEQLHN VETVRSITMQ LEMALTKLKK DMXXXXXXXX XXXXXXESKA DATA SEQUENCE LESAIAIIHY VAGDLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 T N 0.920 115.460 114.554 -0.023 0.000 2.788 2 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 2 T C 1.256 175.935 174.700 -0.035 0.000 1.044 2 T CA 2.340 64.427 62.100 -0.021 0.000 1.139 2 T CB 0.074 68.938 68.868 -0.008 0.000 0.867 2 T HN 0.764 nan 8.240 nan 0.000 0.454 3 Q N 0.206 119.986 119.800 -0.032 0.000 2.079 3 Q HA 0.032 4.372 4.340 -0.000 0.000 0.200 3 Q C 2.432 178.398 176.000 -0.056 0.000 0.974 3 Q CA 1.249 57.032 55.803 -0.035 0.000 0.840 3 Q CB -0.428 28.295 28.738 -0.025 0.000 0.898 3 Q HN 0.561 nan 8.270 nan 0.000 0.430 4 L N 0.343 121.529 121.223 -0.062 0.000 2.056 4 L HA -0.158 4.181 4.340 -0.000 0.000 0.207 4 L C 2.315 179.102 176.870 -0.139 0.000 1.078 4 L CA 1.134 55.927 54.840 -0.078 0.000 0.749 4 L CB -0.275 41.746 42.059 -0.063 0.000 0.901 4 L HN 0.191 nan 8.230 nan 0.000 0.433 5 E N -0.185 119.914 120.200 -0.167 0.000 2.077 5 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 5 E C 2.072 178.374 176.600 -0.497 0.000 0.989 5 E CA 1.214 57.401 56.400 -0.355 0.000 0.800 5 E CB 0.001 29.557 29.700 -0.240 0.000 0.746 5 E HN 0.431 nan 8.360 nan 0.000 0.452 6 E N 0.888 120.962 120.200 -0.210 0.000 2.051 6 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 6 E C 2.215 178.768 176.600 -0.078 0.000 0.991 6 E CA 1.055 57.403 56.400 -0.087 0.000 0.799 6 E CB 0.061 29.748 29.700 -0.022 0.000 0.748 6 E HN 0.186 nan 8.360 nan 0.000 0.449 7 Q N 0.194 119.942 119.800 -0.086 0.000 2.061 7 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 7 Q C 2.408 178.369 176.000 -0.065 0.000 0.984 7 Q CA 1.443 57.212 55.803 -0.057 0.000 0.846 7 Q CB -0.119 28.587 28.738 -0.053 0.000 0.902 7 Q HN 0.299 nan 8.270 nan 0.000 0.421 8 L N 0.191 121.333 121.223 -0.135 0.000 2.012 8 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 8 L C 1.927 178.792 176.870 -0.009 0.000 1.073 8 L CA 2.142 56.916 54.840 -0.110 0.000 0.748 8 L CB -0.568 41.380 42.059 -0.186 0.000 0.891 8 L HN 0.333 nan 8.230 nan 0.000 0.431 9 H N -1.106 117.961 119.070 -0.006 0.000 2.353 9 H HA -0.117 4.439 4.556 0.000 0.000 0.300 9 H C 1.889 177.214 175.328 -0.005 0.000 1.090 9 H CA 1.036 57.081 56.048 -0.005 0.000 1.327 9 H CB -0.017 29.743 29.762 -0.004 0.000 1.383 9 H HN 0.423 nan 8.280 nan 0.000 0.508 10 N N 0.473 119.237 118.700 0.107 0.000 2.120 10 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 10 N C 2.038 177.569 175.510 0.036 0.000 1.024 10 N CA 0.866 53.949 53.050 0.056 0.000 0.852 10 N CB -0.414 38.093 38.487 0.033 0.000 1.003 10 N HN 0.144 nan 8.380 nan 0.000 0.424 11 V N 1.640 121.569 119.914 0.026 0.000 2.427 11 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 11 V C 2.003 178.109 176.094 0.020 0.000 1.051 11 V CA 1.419 63.727 62.300 0.013 0.000 1.048 11 V CB -0.487 31.335 31.823 -0.001 0.000 0.666 11 V HN 0.312 nan 8.190 nan 0.000 0.456 12 E N -0.101 120.124 120.200 0.040 0.000 2.153 12 E HA -0.178 4.171 4.350 -0.000 0.000 0.194 12 E C 2.269 178.885 176.600 0.027 0.000 0.988 12 E CA 1.739 58.162 56.400 0.039 0.000 0.811 12 E CB -0.209 29.531 29.700 0.066 0.000 0.746 12 E HN 0.586 nan 8.360 nan 0.000 0.466 13 T N 0.483 115.056 114.554 0.031 0.000 2.812 13 T HA -0.092 4.258 4.350 -0.000 0.000 0.264 13 T C 2.114 176.823 174.700 0.015 0.000 1.042 13 T CA 0.823 62.935 62.100 0.020 0.000 1.140 13 T CB -0.139 68.742 68.868 0.022 0.000 0.870 13 T HN -0.029 nan 8.240 nan 0.000 0.445 14 V N 1.728 121.650 119.914 0.015 0.000 2.252 14 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 14 V C 2.616 178.714 176.094 0.007 0.000 1.056 14 V CA 2.019 64.325 62.300 0.009 0.000 1.022 14 V CB -0.629 31.198 31.823 0.006 0.000 0.641 14 V HN 0.364 nan 8.190 nan 0.000 0.445 15 R N -0.035 120.468 120.500 0.005 0.000 2.083 15 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 15 R C 2.671 178.976 176.300 0.009 0.000 1.137 15 R CA 2.028 58.129 56.100 0.002 0.000 0.951 15 R CB -0.528 29.771 30.300 -0.002 0.000 0.851 15 R HN 0.519 nan 8.270 nan 0.000 0.434 16 S N 0.114 115.821 115.700 0.011 0.000 2.359 16 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 16 S C 1.968 176.576 174.600 0.013 0.000 1.035 16 S CA 1.516 59.723 58.200 0.011 0.000 1.018 16 S CB -0.233 62.972 63.200 0.008 0.000 0.876 16 S HN 0.403 nan 8.310 nan 0.000 0.448 17 I N 1.087 121.664 120.570 0.012 0.000 2.315 17 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 17 I C 2.552 178.679 176.117 0.017 0.000 1.117 17 I CA 1.411 62.718 61.300 0.013 0.000 1.404 17 I CB -0.729 37.278 38.000 0.011 0.000 1.071 17 I HN 0.347 nan 8.210 nan 0.000 0.419 18 T N 0.620 115.185 114.554 0.018 0.000 2.746 18 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 18 T C 1.831 176.554 174.700 0.037 0.000 1.039 18 T CA 1.455 63.570 62.100 0.026 0.000 1.142 18 T CB -0.229 68.651 68.868 0.021 0.000 0.866 18 T HN 0.186 nan 8.240 nan 0.000 0.444 19 M N 1.447 121.069 119.600 0.036 0.000 2.159 19 M HA -0.044 4.436 4.480 -0.000 0.000 0.263 19 M C 2.166 178.486 176.300 0.033 0.000 1.063 19 M CA 1.487 56.814 55.300 0.045 0.000 1.110 19 M CB -0.626 31.998 32.600 0.040 0.000 1.374 19 M HN 0.180 nan 8.290 nan 0.000 0.411 20 Q N -0.671 119.143 119.800 0.023 0.000 2.061 20 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 20 Q C 2.021 178.031 176.000 0.018 0.000 0.984 20 Q CA 1.777 57.590 55.803 0.017 0.000 0.846 20 Q CB -0.572 28.174 28.738 0.013 0.000 0.902 20 Q HN 0.478 nan 8.270 nan 0.000 0.421 21 L N 1.302 122.538 121.223 0.021 0.000 2.017 21 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 21 L C 1.817 178.701 176.870 0.024 0.000 1.073 21 L CA 1.882 56.735 54.840 0.021 0.000 0.745 21 L CB -0.360 41.713 42.059 0.024 0.000 0.894 21 L HN 0.160 nan 8.230 nan 0.000 0.432 22 E N -1.054 119.166 120.200 0.033 0.000 2.077 22 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 22 E C 2.187 178.795 176.600 0.013 0.000 0.989 22 E CA 1.708 58.126 56.400 0.031 0.000 0.800 22 E CB -0.232 29.500 29.700 0.053 0.000 0.746 22 E HN 0.538 nan 8.360 nan 0.000 0.452 23 M N 0.086 119.694 119.600 0.013 0.000 2.200 23 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 23 M C 2.375 178.677 176.300 0.004 0.000 1.066 23 M CA 1.132 56.435 55.300 0.005 0.000 1.127 23 M CB -0.005 32.599 32.600 0.007 0.000 1.379 23 M HN 0.119 nan 8.290 nan 0.000 0.420 24 A N 0.179 123.003 122.820 0.007 0.000 1.969 24 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 24 A C 2.027 179.613 177.584 0.005 0.000 1.169 24 A CA 1.227 53.268 52.037 0.006 0.000 0.635 24 A CB -0.697 18.308 19.000 0.008 0.000 0.810 24 A HN 0.440 nan 8.150 nan 0.000 0.445 25 L N -1.082 120.145 121.223 0.006 0.000 2.131 25 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 25 L C 2.716 179.586 176.870 0.000 0.000 1.087 25 L CA 1.521 56.364 54.840 0.005 0.000 0.767 25 L CB -0.664 41.400 42.059 0.009 0.000 0.917 25 L HN 0.290 nan 8.230 nan 0.000 0.441 26 T N -0.480 114.072 114.554 -0.003 0.000 2.746 26 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 26 T C 1.905 176.601 174.700 -0.006 0.000 1.039 26 T CA 1.506 63.601 62.100 -0.009 0.000 1.142 26 T CB -0.079 68.781 68.868 -0.015 0.000 0.866 26 T HN 0.229 nan 8.240 nan 0.000 0.444 27 K N 0.514 120.912 120.400 -0.003 0.000 2.026 27 K HA -0.067 4.252 4.320 -0.000 0.000 0.208 27 K C 2.286 178.885 176.600 -0.002 0.000 1.048 27 K CA 1.024 57.310 56.287 -0.002 0.000 0.929 27 K CB -0.360 32.139 32.500 -0.001 0.000 0.713 27 K HN 0.165 nan 8.250 nan 0.000 0.439 28 L N 1.984 123.207 121.223 -0.000 0.000 2.013 28 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 28 L C 2.281 179.150 176.870 -0.001 0.000 1.073 28 L CA 2.000 56.841 54.840 0.000 0.000 0.753 28 L CB -0.536 41.524 42.059 0.002 0.000 0.890 28 L HN 0.168 nan 8.230 nan 0.000 0.432 29 K N -0.500 119.899 120.400 -0.002 0.000 2.026 29 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 29 K C 2.298 178.896 176.600 -0.003 0.000 1.048 29 K CA 2.242 58.527 56.287 -0.003 0.000 0.929 29 K CB -0.222 32.275 32.500 -0.004 0.000 0.713 29 K HN 0.368 nan 8.250 nan 0.000 0.439 30 K N 1.028 121.425 120.400 -0.004 0.000 2.063 30 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 30 K C 1.631 178.229 176.600 -0.003 0.000 1.048 30 K CA 2.210 58.494 56.287 -0.004 0.000 0.928 30 K CB -0.852 31.645 32.500 -0.005 0.000 0.713 30 K HN 0.327 nan 8.250 nan 0.000 0.442 31 D N -1.306 119.092 120.400 -0.002 0.000 2.355 31 D HA 0.172 4.812 4.640 -0.000 0.000 0.218 31 D C 0.552 176.851 176.300 -0.001 0.000 1.004 31 D CA 0.427 54.426 54.000 -0.002 0.000 0.880 31 D CB 0.444 41.243 40.800 -0.001 0.000 0.911 31 D HN 0.356 nan 8.370 nan 0.000 0.528 48 S N -0.313 115.386 115.700 -0.001 0.000 2.362 48 S HA -0.096 4.374 4.470 -0.000 0.000 0.221 48 S C 1.528 176.127 174.600 -0.002 0.000 1.032 48 S CA 1.255 59.454 58.200 -0.002 0.000 0.973 48 S CB -0.337 62.862 63.200 -0.003 0.000 0.849 48 S HN 0.546 nan 8.310 nan 0.000 0.465 49 K N 2.639 123.037 120.400 -0.002 0.000 2.074 49 K HA 0.014 4.334 4.320 -0.000 0.000 0.209 49 K C 1.873 178.473 176.600 -0.001 0.000 1.048 49 K CA 1.674 57.960 56.287 -0.002 0.000 0.926 49 K CB -0.790 31.709 32.500 -0.002 0.000 0.713 49 K HN 0.247 nan 8.250 nan 0.000 0.444 50 A N 0.331 123.151 122.820 -0.000 0.000 1.929 50 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 50 A C 2.281 179.867 177.584 0.003 0.000 1.176 50 A CA 1.302 53.340 52.037 0.001 0.000 0.628 50 A CB -0.547 18.453 19.000 0.001 0.000 0.816 50 A HN 0.317 nan 8.150 nan 0.000 0.444 51 L N -0.896 120.328 121.223 0.003 0.000 2.027 51 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 51 L C 2.629 179.501 176.870 0.004 0.000 1.074 51 L CA 1.803 56.645 54.840 0.004 0.000 0.745 51 L CB -0.442 41.618 42.059 0.002 0.000 0.898 51 L HN 0.576 nan 8.230 nan 0.000 0.433 52 E N -0.178 120.022 120.200 0.001 0.000 2.065 52 E HA -0.262 4.088 4.350 -0.000 0.000 0.201 52 E C 2.190 178.793 176.600 0.006 0.000 1.016 52 E CA 2.007 58.406 56.400 -0.001 0.000 0.818 52 E CB 0.061 29.759 29.700 -0.004 0.000 0.749 52 E HN 0.361 nan 8.360 nan 0.000 0.453 53 S N 0.261 115.965 115.700 0.006 0.000 2.353 53 S HA -0.222 4.248 4.470 -0.000 0.000 0.222 53 S C 2.071 176.682 174.600 0.019 0.000 1.035 53 S CA 1.076 59.282 58.200 0.009 0.000 1.025 53 S CB -0.479 62.723 63.200 0.003 0.000 0.902 53 S HN 0.519 nan 8.310 nan 0.000 0.440 54 A N 1.257 124.087 122.820 0.017 0.000 1.917 54 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 54 A C 2.119 179.726 177.584 0.038 0.000 1.182 54 A CA 1.581 53.632 52.037 0.025 0.000 0.633 54 A CB -0.770 18.241 19.000 0.019 0.000 0.819 54 A HN 0.496 nan 8.150 nan 0.000 0.448 55 I N -0.687 119.903 120.570 0.032 0.000 2.286 55 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 55 I C 2.943 179.104 176.117 0.074 0.000 1.104 55 I CA 0.889 62.212 61.300 0.039 0.000 1.397 55 I CB -0.260 37.745 38.000 0.008 0.000 1.072 55 I HN 0.348 nan 8.210 nan 0.000 0.417 56 A N 0.909 123.767 122.820 0.065 0.000 1.933 56 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 56 A C 2.288 179.969 177.584 0.162 0.000 1.175 56 A CA 1.520 53.622 52.037 0.109 0.000 0.628 56 A CB -0.794 18.245 19.000 0.065 0.000 0.814 56 A HN 0.371 nan 8.150 nan 0.000 0.444 57 I N -0.827 119.808 120.570 0.108 0.000 2.142 57 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 57 I C 2.425 178.634 176.117 0.154 0.000 1.078 57 I CA 1.601 62.968 61.300 0.112 0.000 1.343 57 I CB -0.227 37.809 38.000 0.060 0.000 1.046 57 I HN 0.407 nan 8.210 nan 0.000 0.405 58 I N 0.096 120.739 120.570 0.122 0.000 2.226 58 I HA -0.386 3.784 4.170 -0.000 0.000 0.245 58 I C 2.628 178.824 176.117 0.131 0.000 1.100 58 I CA 1.609 62.974 61.300 0.109 0.000 1.374 58 I CB -0.202 37.846 38.000 0.079 0.000 1.057 58 I HN 0.286 nan 8.210 nan 0.000 0.413 59 H N -0.266 118.841 119.070 0.062 0.000 2.319 59 H HA -0.337 4.219 4.556 -0.000 0.000 0.297 59 H C 2.016 177.376 175.328 0.054 0.000 1.097 59 H CA 2.697 58.775 56.048 0.050 0.000 1.285 59 H CB -0.561 29.232 29.762 0.052 0.000 1.368 59 H HN 0.528 nan 8.280 nan 0.000 0.495 60 Y N -0.054 120.258 120.300 0.020 0.000 2.128 60 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 60 Y C 2.485 178.348 175.900 -0.063 0.000 1.154 60 Y CA 1.865 59.941 58.100 -0.040 0.000 1.149 60 Y CB -0.494 37.975 38.460 0.016 0.000 0.976 60 Y HN 0.113 nan 8.280 nan 0.000 0.505 61 V N 0.067 120.037 119.914 0.094 0.000 2.626 61 V HA -0.239 3.881 4.120 -0.000 0.000 0.252 61 V C 2.356 178.396 176.094 -0.090 0.000 1.067 61 V CA 1.588 63.906 62.300 0.030 0.000 1.081 61 V CB -1.140 30.736 31.823 0.088 0.000 0.686 61 V HN 0.559 nan 8.190 nan 0.000 0.468 62 A N 0.208 122.962 122.820 -0.110 0.000 2.208 62 A HA 0.212 4.532 4.320 -0.000 0.000 0.209 62 A C 2.282 179.751 177.584 -0.192 0.000 1.161 62 A CA 0.938 52.904 52.037 -0.118 0.000 0.782 62 A CB -0.649 18.302 19.000 -0.082 0.000 0.816 62 A HN 0.486 nan 8.150 nan 0.000 0.477 63 G N 0.243 108.862 108.800 -0.302 0.000 2.469 63 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 63 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 63 G C 0.995 175.766 174.900 -0.215 0.000 1.136 63 G CA 1.315 46.222 45.100 -0.322 0.000 0.759 63 G HN 0.470 nan 8.290 nan 0.000 0.562 64 D N -0.198 120.091 120.400 -0.185 0.000 2.363 64 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 64 D C 2.290 178.540 176.300 -0.083 0.000 0.994 64 D CA 0.146 54.073 54.000 -0.121 0.000 0.890 64 D CB 0.011 40.752 40.800 -0.099 0.000 0.906 64 D HN 0.334 nan 8.370 nan 0.000 0.530 65 L N -0.645 120.529 121.223 -0.082 0.000 2.591 65 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 65 L C 0.148 176.988 176.870 -0.050 0.000 1.133 65 L CA -0.007 54.800 54.840 -0.055 0.000 0.880 65 L CB -0.170 41.861 42.059 -0.047 0.000 1.033 65 L HN -0.156 nan 8.230 nan 0.000 0.450 66 K N 0.000 120.360 120.400 -0.067 0.000 2.780 66 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 66 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 66 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 66 K HN 0.000 nan 8.250 nan 0.000 0.543