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 3cz3_1_C DATA FIRST_RESID 5 DATA SEQUENCE EIPLHEIIRK LERMNQKKQA QRKRHKLNRK ERGHKSPSEQ RRSELWHARQ DATA SEQUENCE VELS 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.605 176.600 0.009 0.000 1.382 5 E CA 0.000 56.403 56.400 0.005 0.000 0.976 5 E CB 0.000 29.702 29.700 0.004 0.000 0.812 6 I N 3.184 123.761 120.570 0.011 0.000 2.371 6 I HA 0.339 4.510 4.170 0.000 0.000 0.282 6 I C -2.145 173.986 176.117 0.023 0.000 1.031 6 I CA -1.933 59.377 61.300 0.016 0.000 1.180 6 I CB 0.408 38.416 38.000 0.014 0.000 1.336 6 I HN 0.133 nan 8.210 nan 0.000 0.467 7 P HA 0.159 nan 4.420 nan 0.000 0.269 7 P C 0.957 178.292 177.300 0.058 0.000 1.215 7 P CA -0.438 62.689 63.100 0.045 0.000 0.780 7 P CB 1.213 32.945 31.700 0.054 0.000 0.898 8 L N 0.843 122.101 121.223 0.058 0.000 2.046 8 L HA -0.207 4.133 4.340 0.000 0.000 0.208 8 L C 2.351 179.257 176.870 0.059 0.000 1.077 8 L CA 1.423 56.290 54.840 0.045 0.000 0.747 8 L CB -0.759 41.319 42.059 0.031 0.000 0.896 8 L HN 0.655 nan 8.230 nan 0.000 0.432 9 H N 0.525 119.595 119.070 -0.000 0.000 2.444 9 H HA -0.221 4.335 4.556 0.000 0.000 0.294 9 H C 1.900 177.228 175.328 -0.000 0.000 1.125 9 H CA 1.867 57.915 56.048 0.000 0.000 1.230 9 H CB 0.389 30.151 29.762 0.000 0.000 1.361 9 H HN 0.412 nan 8.280 nan 0.000 0.508 10 E N 0.307 120.587 120.200 0.133 0.000 2.042 10 E HA -0.076 4.275 4.350 0.000 0.000 0.189 10 E C 2.717 179.330 176.600 0.021 0.000 0.974 10 E CA 0.278 56.730 56.400 0.086 0.000 0.806 10 E CB -0.173 29.572 29.700 0.074 0.000 0.769 10 E HN 0.438 nan 8.360 nan 0.000 0.451 11 I N 1.709 122.287 120.570 0.013 0.000 2.113 11 I HA -0.311 3.860 4.170 0.000 0.000 0.242 11 I C 2.621 178.724 176.117 -0.024 0.000 1.064 11 I CA 1.245 62.544 61.300 -0.003 0.000 1.320 11 I CB -1.282 36.717 38.000 -0.002 0.000 1.028 11 I HN 0.066 nan 8.210 nan 0.000 0.406 12 I N 0.550 121.090 120.570 -0.049 0.000 2.064 12 I HA -0.413 3.758 4.170 0.000 0.000 0.234 12 I C 2.893 178.963 176.117 -0.079 0.000 1.019 12 I CA 2.171 63.419 61.300 -0.085 0.000 1.301 12 I CB -0.470 37.433 38.000 -0.162 0.000 1.017 12 I HN 0.186 nan 8.210 nan 0.000 0.392 13 R N 1.425 121.866 120.500 -0.098 0.000 2.119 13 R HA -0.270 4.070 4.340 0.000 0.000 0.246 13 R C 2.190 178.478 176.300 -0.020 0.000 1.146 13 R CA 2.300 58.367 56.100 -0.055 0.000 0.962 13 R CB -0.433 29.860 30.300 -0.011 0.000 0.863 13 R HN 0.291 nan 8.270 nan 0.000 0.442 14 K N 0.020 120.414 120.400 -0.010 0.000 2.032 14 K HA -0.138 4.182 4.320 0.000 0.000 0.209 14 K C 1.945 178.540 176.600 -0.010 0.000 1.048 14 K CA 1.930 58.215 56.287 -0.004 0.000 0.927 14 K CB -0.213 32.287 32.500 0.001 0.000 0.712 14 K HN 0.302 nan 8.250 nan 0.000 0.441 15 L N 0.531 121.744 121.223 -0.016 0.000 2.156 15 L HA -0.114 4.226 4.340 0.000 0.000 0.208 15 L C 2.345 179.204 176.870 -0.018 0.000 1.095 15 L CA 1.114 55.945 54.840 -0.016 0.000 0.770 15 L CB -0.407 41.641 42.059 -0.019 0.000 0.914 15 L HN 0.330 nan 8.230 nan 0.000 0.439 16 E N 0.312 120.497 120.200 -0.025 0.000 2.035 16 E HA -0.280 4.070 4.350 0.000 0.000 0.204 16 E C 2.307 178.898 176.600 -0.014 0.000 1.025 16 E CA 1.654 58.040 56.400 -0.023 0.000 0.835 16 E CB -0.094 29.587 29.700 -0.031 0.000 0.764 16 E HN 0.372 nan 8.360 nan 0.000 0.457 17 R N 0.079 120.573 120.500 -0.010 0.000 2.096 17 R HA -0.181 4.159 4.340 0.000 0.000 0.240 17 R C 2.504 178.801 176.300 -0.005 0.000 1.139 17 R CA 1.814 57.910 56.100 -0.005 0.000 0.952 17 R CB -0.383 29.916 30.300 -0.002 0.000 0.854 17 R HN 0.264 nan 8.270 nan 0.000 0.436 18 M N 0.289 119.885 119.600 -0.006 0.000 2.106 18 M HA -0.224 4.257 4.480 0.000 0.000 0.259 18 M C 2.066 178.363 176.300 -0.006 0.000 1.068 18 M CA 1.704 57.001 55.300 -0.006 0.000 1.100 18 M CB -0.442 32.154 32.600 -0.007 0.000 1.351 18 M HN 0.161 nan 8.290 nan 0.000 0.404 19 N N 0.307 119.003 118.700 -0.007 0.000 2.080 19 N HA -0.172 4.568 4.740 0.000 0.000 0.189 19 N C 1.546 177.054 175.510 -0.004 0.000 1.036 19 N CA 1.648 54.694 53.050 -0.006 0.000 0.846 19 N CB -0.142 38.340 38.487 -0.008 0.000 1.015 19 N HN 0.348 nan 8.380 nan 0.000 0.423 20 Q N -0.280 119.518 119.800 -0.004 0.000 2.297 20 Q HA -0.102 4.238 4.340 0.000 0.000 0.208 20 Q C 1.832 177.832 176.000 -0.000 0.000 0.981 20 Q CA 1.047 56.848 55.803 -0.002 0.000 0.876 20 Q CB 0.015 28.751 28.738 -0.003 0.000 0.921 20 Q HN 0.378 nan 8.270 nan 0.000 0.446 21 K N 0.721 121.120 120.400 -0.001 0.000 2.044 21 K HA -0.067 4.253 4.320 0.000 0.000 0.204 21 K C 1.942 178.542 176.600 0.001 0.000 1.049 21 K CA 0.684 56.971 56.287 -0.000 0.000 0.945 21 K CB 0.056 32.555 32.500 -0.002 0.000 0.724 21 K HN -0.025 nan 8.250 nan 0.000 0.440 22 K N 1.126 121.526 120.400 -0.000 0.000 2.280 22 K HA -0.154 4.167 4.320 0.000 0.000 0.202 22 K C 1.923 178.528 176.600 0.008 0.000 1.047 22 K CA 1.079 57.367 56.287 0.001 0.000 0.942 22 K CB 0.192 32.691 32.500 -0.001 0.000 0.739 22 K HN 0.188 nan 8.250 nan 0.000 0.457 23 Q N -0.336 119.468 119.800 0.007 0.000 1.993 23 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 23 Q C 2.132 178.140 176.000 0.014 0.000 0.984 23 Q CA 1.637 57.446 55.803 0.009 0.000 0.837 23 Q CB -0.166 28.575 28.738 0.004 0.000 0.902 23 Q HN 0.374 nan 8.270 nan 0.000 0.423 24 A N 0.834 123.661 122.820 0.011 0.000 1.933 24 A HA -0.244 4.076 4.320 0.000 0.000 0.218 24 A C 1.926 179.525 177.584 0.024 0.000 1.175 24 A CA 1.407 53.452 52.037 0.015 0.000 0.628 24 A CB -0.514 18.492 19.000 0.010 0.000 0.814 24 A HN 0.371 nan 8.150 nan 0.000 0.444 25 Q N -1.042 118.771 119.800 0.021 0.000 2.181 25 Q HA -0.180 4.161 4.340 0.000 0.000 0.205 25 Q C 2.381 178.419 176.000 0.063 0.000 0.980 25 Q CA 1.422 57.240 55.803 0.024 0.000 0.862 25 Q CB -0.089 28.651 28.738 0.002 0.000 0.905 25 Q HN 0.605 nan 8.270 nan 0.000 0.429 26 R N 0.057 120.596 120.500 0.065 0.000 2.052 26 R HA -0.019 4.321 4.340 0.000 0.000 0.224 26 R C 2.267 178.613 176.300 0.076 0.000 1.149 26 R CA 0.636 56.794 56.100 0.098 0.000 0.962 26 R CB -0.149 30.188 30.300 0.061 0.000 0.856 26 R HN 0.053 nan 8.270 nan 0.000 0.433 27 K N 1.017 121.440 120.400 0.039 0.000 2.059 27 K HA -0.228 4.093 4.320 0.000 0.000 0.212 27 K C 2.087 178.701 176.600 0.023 0.000 1.050 27 K CA 1.652 57.950 56.287 0.019 0.000 0.927 27 K CB -0.029 32.478 32.500 0.011 0.000 0.714 27 K HN 0.095 nan 8.250 nan 0.000 0.447 28 R N -0.812 119.713 120.500 0.041 0.000 2.070 28 R HA -0.176 4.164 4.340 0.000 0.000 0.233 28 R C 2.525 178.871 176.300 0.077 0.000 1.137 28 R CA 1.856 57.985 56.100 0.048 0.000 0.945 28 R CB -0.665 29.665 30.300 0.049 0.000 0.845 28 R HN 0.405 nan 8.270 nan 0.000 0.430 29 H N 1.226 120.295 119.070 -0.002 0.000 2.387 29 H HA -0.119 4.438 4.556 0.000 0.000 0.299 29 H C 1.980 177.311 175.328 0.005 0.000 1.099 29 H CA 1.987 58.035 56.048 0.001 0.000 1.315 29 H CB 0.012 29.774 29.762 0.001 0.000 1.380 29 H HN 0.039 nan 8.280 nan 0.000 0.513 30 K N -0.313 120.016 120.400 -0.119 0.000 1.985 30 K HA -0.149 4.172 4.320 0.000 0.000 0.210 30 K C 2.298 178.828 176.600 -0.117 0.000 1.047 30 K CA 1.491 57.682 56.287 -0.160 0.000 0.932 30 K CB -0.415 32.040 32.500 -0.076 0.000 0.716 30 K HN 0.319 nan 8.250 nan 0.000 0.439 31 L N 1.914 123.101 121.223 -0.059 0.000 2.081 31 L HA -0.239 4.102 4.340 0.000 0.000 0.212 31 L C 1.554 178.404 176.870 -0.033 0.000 1.080 31 L CA 1.868 56.686 54.840 -0.037 0.000 0.754 31 L CB -0.546 41.504 42.059 -0.016 0.000 0.893 31 L HN 0.247 nan 8.230 nan 0.000 0.433 32 N N -0.027 118.656 118.700 -0.029 0.000 2.166 32 N HA -0.155 4.585 4.740 0.000 0.000 0.186 32 N C 1.698 177.192 175.510 -0.027 0.000 1.019 32 N CA 1.527 54.571 53.050 -0.010 0.000 0.856 32 N CB -0.226 38.286 38.487 0.041 0.000 0.993 32 N HN 0.417 nan 8.380 nan 0.000 0.426 33 R N 0.309 120.761 120.500 -0.080 0.000 2.235 33 R HA -0.022 4.318 4.340 0.000 0.000 0.213 33 R C 1.853 178.150 176.300 -0.005 0.000 1.059 33 R CA 0.787 56.863 56.100 -0.040 0.000 0.997 33 R CB -0.054 30.197 30.300 -0.082 0.000 0.884 33 R HN 0.286 nan 8.270 nan 0.000 0.462 34 K N 1.925 122.308 120.400 -0.027 0.000 2.076 34 K HA -0.095 4.226 4.320 0.000 0.000 0.204 34 K C 1.490 178.086 176.600 -0.006 0.000 1.051 34 K CA 1.168 57.443 56.287 -0.021 0.000 0.949 34 K CB 0.238 32.718 32.500 -0.032 0.000 0.726 34 K HN 0.090 nan 8.250 nan 0.000 0.443 35 E N -0.006 120.192 120.200 -0.004 0.000 2.268 35 E HA -0.091 4.260 4.350 0.000 0.000 0.195 35 E C 1.953 178.559 176.600 0.010 0.000 0.995 35 E CA 0.594 56.995 56.400 0.002 0.000 0.836 35 E CB 0.159 29.859 29.700 0.001 0.000 0.763 35 E HN 0.233 nan 8.360 nan 0.000 0.491 36 R N -0.507 120.004 120.500 0.018 0.000 2.127 36 R HA 0.011 4.351 4.340 0.000 0.000 0.217 36 R C 1.131 177.457 176.300 0.044 0.000 1.074 36 R CA 0.710 56.829 56.100 0.032 0.000 0.991 36 R CB 0.218 30.545 30.300 0.045 0.000 0.895 36 R HN 0.240 nan 8.270 nan 0.000 0.450 37 G N 1.036 109.860 108.800 0.039 0.000 2.182 37 G HA2 -0.300 3.660 3.960 0.000 0.000 0.248 37 G HA3 -0.300 3.660 3.960 0.000 0.000 0.248 37 G C -0.422 174.511 174.900 0.054 0.000 1.042 37 G CA 0.491 45.609 45.100 0.030 0.000 0.775 37 G HN 0.535 nan 8.290 nan 0.000 0.501 38 H N 0.425 119.481 119.070 -0.023 0.000 2.487 38 H HA 0.758 5.314 4.556 0.000 0.000 0.333 38 H C 0.302 175.611 175.328 -0.031 0.000 1.114 38 H CA -0.045 55.990 56.048 -0.021 0.000 1.310 38 H CB 0.831 30.581 29.762 -0.019 0.000 1.462 38 H HN 0.245 nan 8.280 nan 0.000 0.516 39 K N 2.381 122.372 120.400 -0.683 0.000 2.482 39 K HA 0.315 4.635 4.320 0.000 0.000 0.257 39 K C -0.786 175.480 176.600 -0.556 0.000 0.969 39 K CA -1.073 54.943 56.287 -0.452 0.000 0.842 39 K CB 2.409 34.772 32.500 -0.228 0.000 1.359 39 K HN 0.514 nan 8.250 nan 0.000 0.441 40 S N 1.457 117.016 115.700 -0.235 0.000 2.580 40 S HA 0.143 4.613 4.470 0.000 0.000 0.274 40 S C -1.679 172.862 174.600 -0.099 0.000 1.329 40 S CA -1.584 56.549 58.200 -0.112 0.000 1.036 40 S CB 0.621 63.799 63.200 -0.037 0.000 0.919 40 S HN 0.318 nan 8.310 nan 0.000 0.515 41 P HA -0.190 nan 4.420 nan 0.000 0.217 41 P C 1.592 178.875 177.300 -0.029 0.000 1.158 41 P CA 1.929 65.009 63.100 -0.033 0.000 0.887 41 P CB -0.245 31.449 31.700 -0.009 0.000 0.792 42 S N -0.422 115.264 115.700 -0.024 0.000 2.382 42 S HA -0.198 4.272 4.470 0.000 0.000 0.228 42 S C 1.821 176.402 174.600 -0.033 0.000 1.027 42 S CA 1.230 59.417 58.200 -0.021 0.000 0.991 42 S CB -1.222 61.970 63.200 -0.014 0.000 0.823 42 S HN 0.311 nan 8.310 nan 0.000 0.469 43 E N 1.175 121.345 120.200 -0.050 0.000 2.204 43 E HA -0.099 4.251 4.350 0.000 0.000 0.194 43 E C 2.419 178.985 176.600 -0.056 0.000 0.989 43 E CA 0.910 57.271 56.400 -0.064 0.000 0.824 43 E CB -0.142 29.507 29.700 -0.086 0.000 0.756 43 E HN 0.602 nan 8.360 nan 0.000 0.477 44 Q N 0.891 120.662 119.800 -0.047 0.000 1.993 44 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 44 Q C 2.230 178.228 176.000 -0.003 0.000 0.984 44 Q CA 1.233 57.022 55.803 -0.023 0.000 0.837 44 Q CB -0.435 28.290 28.738 -0.022 0.000 0.902 44 Q HN 0.263 nan 8.270 nan 0.000 0.423 45 R N 0.683 121.181 120.500 -0.004 0.000 2.113 45 R HA -0.115 4.225 4.340 0.000 0.000 0.231 45 R C 2.343 178.646 176.300 0.005 0.000 1.129 45 R CA 1.491 57.595 56.100 0.006 0.000 0.915 45 R CB -0.417 29.886 30.300 0.004 0.000 0.837 45 R HN 0.224 nan 8.270 nan 0.000 0.430 46 R N 0.072 120.566 120.500 -0.010 0.000 2.276 46 R HA -0.141 4.199 4.340 0.000 0.000 0.243 46 R C 2.283 178.555 176.300 -0.045 0.000 1.161 46 R CA 1.238 57.328 56.100 -0.017 0.000 1.007 46 R CB -0.203 30.072 30.300 -0.041 0.000 0.867 46 R HN 0.206 nan 8.270 nan 0.000 0.472 47 S N 0.450 116.116 115.700 -0.056 0.000 2.433 47 S HA -0.035 4.435 4.470 0.000 0.000 0.216 47 S C 1.487 176.008 174.600 -0.131 0.000 1.031 47 S CA 0.267 58.398 58.200 -0.115 0.000 0.931 47 S CB 0.233 63.419 63.200 -0.024 0.000 0.875 47 S HN 0.263 nan 8.310 nan 0.000 0.553 48 E N 0.994 121.227 120.200 0.055 0.000 2.204 48 E HA -0.027 4.324 4.350 0.000 0.000 0.194 48 E C 1.894 178.552 176.600 0.097 0.000 0.989 48 E CA 0.657 57.158 56.400 0.168 0.000 0.824 48 E CB -0.153 29.626 29.700 0.132 0.000 0.756 48 E HN 0.394 nan 8.360 nan 0.000 0.477 49 L N -0.420 120.834 121.223 0.052 0.000 2.291 49 L HA -0.073 4.268 4.340 0.000 0.000 0.214 49 L C 1.886 178.786 176.870 0.051 0.000 1.120 49 L CA 0.831 55.698 54.840 0.045 0.000 0.799 49 L CB 0.035 42.118 42.059 0.040 0.000 0.925 49 L HN 0.264 nan 8.230 nan 0.000 0.446 50 W N -0.706 120.477 121.300 -0.195 0.000 2.480 50 W HA -0.100 4.560 4.660 0.000 0.000 0.299 50 W C 2.538 178.950 176.519 -0.178 0.000 1.187 50 W CA 1.177 58.391 57.345 -0.219 0.000 1.347 50 W CB -0.061 29.220 29.460 -0.299 0.000 1.121 50 W HN 0.158 nan 8.180 nan 0.000 0.533 51 H N 0.205 119.390 119.070 0.193 0.000 2.352 51 H HA -0.098 4.458 4.556 0.001 0.000 0.299 51 H C 2.263 177.511 175.328 -0.133 0.000 1.097 51 H CA 1.791 57.839 56.048 0.001 0.000 1.311 51 H CB -1.389 28.454 29.762 0.135 0.000 1.377 51 H HN 0.285 nan 8.280 nan 0.000 0.504 52 A N 1.417 124.261 122.820 0.040 0.000 1.948 52 A HA -0.238 4.082 4.320 0.000 0.000 0.220 52 A C 2.510 180.038 177.584 -0.094 0.000 1.177 52 A CA 1.829 53.857 52.037 -0.014 0.000 0.636 52 A CB -0.619 18.381 19.000 0.001 0.000 0.815 52 A HN 0.317 nan 8.150 nan 0.000 0.449 53 R N -1.229 119.163 120.500 -0.180 0.000 2.148 53 R HA -0.080 4.261 4.340 0.000 0.000 0.223 53 R C 2.077 178.209 176.300 -0.281 0.000 1.088 53 R CA 1.200 57.163 56.100 -0.228 0.000 0.985 53 R CB -0.062 30.068 30.300 -0.284 0.000 0.880 53 R HN 0.558 nan 8.270 nan 0.000 0.451 54 Q N -0.397 119.173 119.800 -0.383 0.000 2.204 54 Q HA 0.005 4.345 4.340 0.000 0.000 0.198 54 Q C 1.854 177.749 176.000 -0.176 0.000 0.946 54 Q CA 0.811 56.399 55.803 -0.360 0.000 0.859 54 Q CB 0.280 28.666 28.738 -0.588 0.000 0.946 54 Q HN 0.181 nan 8.270 nan 0.000 0.474 55 V N 1.707 121.550 119.914 -0.118 0.000 3.488 55 V HA -0.111 4.009 4.120 0.000 0.000 0.273 55 V C 1.050 177.110 176.094 -0.058 0.000 1.209 55 V CA 1.176 63.440 62.300 -0.061 0.000 1.179 55 V CB -0.588 31.218 31.823 -0.027 0.000 0.842 55 V HN 0.303 nan 8.190 nan 0.000 0.515 56 E N -0.991 119.162 120.200 -0.078 0.000 2.630 56 E HA 0.256 4.607 4.350 0.000 0.000 0.218 56 E C 1.573 178.136 176.600 -0.061 0.000 0.977 56 E CA -0.156 56.207 56.400 -0.063 0.000 1.038 56 E CB 0.623 30.284 29.700 -0.065 0.000 1.051 56 E HN 0.487 nan 8.360 nan 0.000 0.487 57 L N 0.645 121.827 121.223 -0.068 0.000 2.130 57 L HA 0.046 4.387 4.340 0.000 0.000 0.200 57 L C 1.634 178.480 176.870 -0.039 0.000 1.075 57 L CA 0.426 55.232 54.840 -0.058 0.000 0.768 57 L CB -0.132 41.887 42.059 -0.068 0.000 0.933 57 L HN 0.050 nan 8.230 nan 0.000 0.451 58 S N 0.000 115.679 115.700 -0.035 0.000 2.498 58 S HA 0.000 4.470 4.470 0.000 0.000 0.327 58 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 58 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 58 S HN 0.000 nan 8.310 nan 0.000 0.517