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 1ugl_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLMKRcTRGF RKLGKcTTLE EEKcKTLYPR GQcTcSDSKM NTHScDcKSc 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 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 1 N C 0.000 175.507 175.510 -0.005 0.000 1.280 1 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 2 L N -0.381 120.838 121.223 -0.006 0.000 0.588 2 L HA -0.378 3.959 4.340 -0.006 0.000 0.356 2 L C -1.472 175.391 176.870 -0.013 0.000 0.994 2 L CA 0.475 55.310 54.840 -0.007 0.000 1.223 2 L CB 0.431 42.487 42.059 -0.005 0.000 0.021 2 L HN 0.103 8.330 8.230 -0.004 0.000 0.092 3 M N -3.051 116.539 119.600 -0.016 0.000 3.948 3 M HA -0.326 4.137 4.480 -0.028 0.000 0.158 3 M C -1.733 174.546 176.300 -0.035 0.000 1.516 3 M CA 0.845 56.130 55.300 -0.025 0.000 1.066 3 M CB -0.672 31.915 32.600 -0.022 0.000 1.338 3 M HN 0.107 8.389 8.290 -0.013 0.000 0.295 4 K N 2.162 122.533 120.400 -0.048 0.000 2.467 4 K HA 0.032 4.324 4.320 -0.047 0.000 0.231 4 K C 0.391 176.921 176.600 -0.118 0.000 1.065 4 K CA 0.824 57.074 56.287 -0.062 0.000 1.004 4 K CB 0.747 33.220 32.500 -0.044 0.000 1.309 4 K HN 0.050 8.273 8.250 -0.046 0.000 0.462 5 R N -3.019 117.369 120.500 -0.186 0.000 2.512 5 R HA 0.059 4.239 4.340 -0.266 0.000 0.191 5 R C -2.334 173.665 176.300 -0.502 0.000 0.622 5 R CA -0.464 55.422 56.100 -0.356 0.000 0.844 5 R CB 0.513 30.526 30.300 -0.478 0.000 1.228 5 R HN -0.268 7.914 8.270 -0.147 0.000 0.587 6 c N -0.421 118.039 118.600 -0.232 0.000 2.409 6 c HA -0.027 4.515 4.570 -0.047 0.000 0.398 6 c C 0.398 174.412 174.090 -0.128 0.000 1.507 6 c CA -1.215 55.041 56.329 -0.122 0.000 1.460 6 c CB -2.331 40.153 42.510 -0.045 0.000 2.472 6 c HN -0.138 8.001 8.230 -0.151 0.000 0.614 7 T N 3.619 118.185 114.554 0.019 0.000 0.541 7 T HA -0.573 3.967 4.350 0.317 0.000 0.774 7 T C -1.345 173.356 174.700 0.002 0.000 0.992 7 T CA 1.026 63.182 62.100 0.094 0.000 4.077 7 T CB 0.041 68.871 68.868 -0.064 0.000 2.303 7 T HN 0.222 8.617 8.240 0.258 0.000 0.398 8 R N 2.466 123.039 120.500 0.123 0.000 2.694 8 R HA 0.028 4.363 4.340 -0.008 0.000 0.334 8 R C -0.324 176.014 176.300 0.063 0.000 1.143 8 R CA -0.749 55.396 56.100 0.075 0.000 1.073 8 R CB 0.139 30.526 30.300 0.145 0.000 1.366 8 R HN 0.200 8.566 8.270 0.160 0.000 0.577 9 G N -2.137 106.708 108.800 0.075 0.000 2.151 9 G HA2 -0.237 3.784 3.960 0.102 0.000 0.140 9 G HA3 -0.237 3.775 3.960 0.086 0.000 0.140 9 G C -0.182 174.848 174.900 0.217 0.000 1.020 9 G CA -0.571 44.596 45.100 0.111 0.000 0.688 9 G HN -0.367 7.861 8.290 0.062 0.099 0.500 10 F N -1.181 118.784 119.950 0.025 0.000 2.204 10 F HA -0.437 4.107 4.527 0.029 0.000 0.406 10 F C -1.651 174.148 175.800 -0.001 0.000 1.162 10 F CA 1.722 59.733 58.000 0.018 0.000 1.346 10 F CB -0.271 38.737 39.000 0.014 0.000 2.046 10 F HN -0.587 7.784 8.300 0.118 0.000 0.756 11 R N 1.923 122.500 120.500 0.128 0.000 2.499 11 R HA 0.148 4.569 4.340 0.135 0.000 0.252 11 R C -1.903 174.377 176.300 -0.034 0.000 1.309 11 R CA -0.872 55.277 56.100 0.080 0.000 1.425 11 R CB 0.905 31.243 30.300 0.064 0.000 1.392 11 R HN -0.255 8.011 8.270 -0.007 0.000 0.766 12 K N 0.530 120.850 120.400 -0.134 0.000 2.221 12 K HA 0.478 4.686 4.320 -0.187 0.000 0.243 12 K C -1.918 174.384 176.600 -0.496 0.000 0.968 12 K CA -1.900 54.211 56.287 -0.292 0.000 0.846 12 K CB 3.070 35.364 32.500 -0.342 0.000 1.141 12 K HN 0.257 8.446 8.250 -0.101 0.000 0.434 13 L N -5.575 115.373 121.223 -0.458 0.000 2.540 13 L HA 0.660 4.860 4.340 -0.427 -0.117 0.256 13 L C -0.198 176.698 176.870 0.043 0.000 1.001 13 L CA -0.871 53.799 54.840 -0.285 0.000 0.843 13 L CB 3.532 45.543 42.059 -0.080 0.000 1.436 13 L HN -0.111 7.944 8.230 -0.293 0.000 0.410 14 G N -1.479 107.504 108.800 0.304 0.000 2.427 14 G HA2 -0.328 3.724 3.960 0.152 0.000 0.193 14 G HA3 -0.328 3.731 3.960 0.164 0.000 0.193 14 G C -0.553 174.494 174.900 0.244 0.000 1.086 14 G CA -0.348 44.899 45.100 0.245 0.000 0.818 14 G HN 0.671 9.135 8.290 0.289 0.000 0.490 15 K N -0.791 119.721 120.400 0.186 0.000 5.029 15 K HA -0.504 3.535 4.320 -0.469 0.000 0.303 15 K C -0.610 175.752 176.600 -0.398 0.000 0.753 15 K CA 1.098 57.233 56.287 -0.253 0.000 0.889 15 K CB -1.071 31.377 32.500 -0.086 0.000 1.950 15 K HN -0.359 8.096 8.250 0.341 0.000 0.390 16 c N -1.464 116.547 118.600 -0.981 0.000 3.899 16 c HA -0.250 4.168 4.570 -0.253 0.000 0.297 16 c C 0.584 174.654 174.090 -0.032 0.000 1.371 16 c CA 0.248 56.370 56.329 -0.344 0.000 2.088 16 c CB -2.721 39.653 42.510 -0.227 0.000 1.346 16 c HN 0.509 7.089 8.230 -2.750 0.000 0.658 17 T N 0.162 114.813 114.554 0.163 0.000 2.900 17 T HA -0.098 4.278 4.350 0.052 0.006 0.307 17 T C 1.345 176.080 174.700 0.059 0.000 1.065 17 T CA 0.863 63.026 62.100 0.105 0.000 1.105 17 T CB 1.541 70.488 68.868 0.133 0.000 0.979 17 T HN -0.587 7.950 8.240 0.495 0.000 0.544 18 T N 6.267 120.836 114.554 0.024 0.000 2.635 18 T HA -0.342 4.007 4.350 -0.002 0.000 0.267 18 T C 2.076 176.772 174.700 -0.005 0.000 1.040 18 T CA 6.041 68.143 62.100 0.003 0.000 1.156 18 T CB 0.007 68.873 68.868 -0.003 0.000 0.863 18 T HN 0.570 8.823 8.240 0.022 0.000 0.430 19 L N -1.945 119.276 121.223 -0.003 0.000 2.189 19 L HA -0.209 4.112 4.340 -0.032 0.000 0.214 19 L C 1.772 178.620 176.870 -0.036 0.000 1.097 19 L CA 3.283 58.110 54.840 -0.022 0.000 0.764 19 L CB -1.158 40.891 42.059 -0.017 0.000 0.900 19 L HN 0.166 8.400 8.230 0.006 0.000 0.436 20 E N 0.341 120.538 120.200 -0.005 0.000 2.051 20 E HA -0.268 4.044 4.350 -0.063 0.000 0.189 20 E C 1.564 178.141 176.600 -0.038 0.000 0.979 20 E CA 2.726 59.118 56.400 -0.013 0.000 0.803 20 E CB -0.393 29.370 29.700 0.104 0.000 0.761 20 E HN -0.131 8.072 8.360 0.029 0.174 0.451 21 E N -0.587 119.602 120.200 -0.018 0.000 2.204 21 E HA -0.273 4.053 4.350 -0.041 0.000 0.194 21 E C 2.467 179.020 176.600 -0.078 0.000 0.989 21 E CA 2.482 58.858 56.400 -0.040 0.000 0.824 21 E CB -0.439 29.247 29.700 -0.023 0.000 0.756 21 E HN -0.147 8.142 8.360 0.006 0.075 0.477 22 E N -0.432 119.720 120.200 -0.079 0.000 2.112 22 E HA -0.207 4.091 4.350 -0.087 0.000 0.190 22 E C 1.818 178.321 176.600 -0.162 0.000 0.979 22 E CA 2.491 58.833 56.400 -0.096 0.000 0.814 22 E CB 0.086 29.746 29.700 -0.067 0.000 0.762 22 E HN 0.388 8.589 8.360 -0.058 0.124 0.460 23 K N 1.265 121.554 120.400 -0.185 0.000 2.032 23 K HA -0.268 3.907 4.320 -0.242 0.000 0.209 23 K C 2.465 178.707 176.600 -0.596 0.000 1.048 23 K CA 3.348 59.462 56.287 -0.289 0.000 0.927 23 K CB -0.422 31.948 32.500 -0.218 0.000 0.712 23 K HN -0.271 7.701 8.250 -0.136 0.196 0.441 24 c N -3.497 114.788 118.600 -0.525 0.000 2.435 24 c HA -0.104 3.555 4.570 -1.518 0.000 0.279 24 c C 2.703 176.544 174.090 -0.416 0.000 1.321 24 c CA 2.206 58.139 56.329 -0.659 0.000 1.752 24 c CB -2.112 40.286 42.510 -0.187 0.000 1.959 24 c HN -0.358 7.686 8.230 -0.309 0.000 0.500 25 K N -0.064 120.193 120.400 -0.239 0.000 2.017 25 K HA -0.076 4.307 4.320 -0.067 -0.103 0.207 25 K C 2.083 178.616 176.600 -0.112 0.000 1.035 25 K CA 2.185 58.401 56.287 -0.119 0.000 0.947 25 K CB -0.057 32.397 32.500 -0.077 0.000 0.749 25 K HN -0.515 7.507 8.250 -0.224 0.093 0.443 26 T N -0.343 114.139 114.554 -0.122 0.000 2.699 26 T HA -0.232 4.087 4.350 -0.050 0.000 0.268 26 T C 1.280 175.935 174.700 -0.075 0.000 1.036 26 T CA 3.154 65.204 62.100 -0.084 0.000 1.147 26 T CB -0.368 68.453 68.868 -0.079 0.000 0.862 26 T HN -0.272 7.890 8.240 -0.130 0.000 0.446 27 L N -1.111 120.013 121.223 -0.165 0.000 2.202 27 L HA -0.064 4.290 4.340 0.023 0.000 0.205 27 L C -0.862 176.134 176.870 0.211 0.000 1.083 27 L CA 2.004 56.816 54.840 -0.048 0.000 0.790 27 L CB 1.378 43.349 42.059 -0.147 0.000 0.942 27 L HN -0.748 7.294 8.230 -0.298 0.009 0.452 28 Y N -4.402 115.890 120.300 -0.014 0.000 2.356 28 Y HA 0.372 4.915 4.550 -0.011 0.000 0.334 28 Y C -1.882 174.012 175.900 -0.011 0.000 0.958 28 Y CA -5.423 52.669 58.100 -0.013 0.000 1.196 28 Y CB -0.413 38.036 38.460 -0.018 0.000 1.137 28 Y HN -0.823 7.159 8.280 -0.324 0.104 0.485 29 P HA 0.103 4.553 4.420 0.050 0.000 0.225 29 P C -1.103 176.234 177.300 0.061 0.000 1.813 29 P CA -0.742 62.400 63.100 0.069 0.000 1.013 29 P CB -1.054 30.675 31.700 0.048 0.000 1.961 30 R N 1.474 122.017 120.500 0.073 0.000 2.782 30 R HA 0.292 4.657 4.340 0.040 0.000 0.258 30 R C 0.838 177.160 176.300 0.035 0.000 1.055 30 R CA -1.253 54.879 56.100 0.054 0.000 1.065 30 R CB 2.589 32.932 30.300 0.071 0.000 1.172 30 R HN -0.258 8.010 8.270 0.090 0.056 0.510 31 G N -1.488 107.327 108.800 0.026 0.000 2.850 31 G HA2 0.094 4.063 3.960 0.016 0.000 0.211 31 G HA3 0.094 4.062 3.960 0.014 0.000 0.211 31 G C -0.049 174.860 174.900 0.016 0.000 1.124 31 G CA 0.492 45.603 45.100 0.017 0.000 0.769 31 G HN 0.558 8.863 8.290 0.025 0.000 0.535 32 Q N -1.908 117.904 119.800 0.020 0.000 2.172 32 Q HA 0.202 4.551 4.340 0.014 0.000 0.217 32 Q C -1.111 174.904 176.000 0.025 0.000 0.832 32 Q CA -0.979 54.834 55.803 0.018 0.000 1.010 32 Q CB 0.762 29.509 28.738 0.014 0.000 1.133 32 Q HN -0.252 8.032 8.270 0.024 0.000 0.489 33 c N 0.563 119.185 118.600 0.037 0.000 2.364 33 c HA 0.287 4.967 4.570 0.055 -0.076 0.356 33 c C -1.141 172.967 174.090 0.031 0.000 1.201 33 c CA -1.274 55.089 56.329 0.056 0.000 2.227 33 c CB 0.092 42.669 42.510 0.112 0.000 2.387 33 c HN -0.242 7.931 8.230 0.036 0.078 0.546 34 T N 3.068 117.636 114.554 0.024 0.000 2.687 34 T HA -0.016 4.327 4.350 -0.013 0.000 0.267 34 T C -2.593 172.104 174.700 -0.005 0.000 2.031 34 T CA -0.160 61.940 62.100 -0.001 0.000 0.933 34 T CB 0.814 69.681 68.868 -0.002 0.000 2.211 34 T HN -0.134 8.128 8.240 0.038 0.000 0.397 35 c N 1.093 119.689 118.600 -0.007 0.000 2.307 35 c HA 0.550 5.267 4.570 0.020 -0.136 0.340 35 c C -0.526 173.561 174.090 -0.006 0.000 1.275 35 c CA -2.593 53.739 56.329 0.005 0.000 1.811 35 c CB 0.637 43.148 42.510 0.003 0.000 2.372 35 c HN 0.016 8.239 8.230 -0.011 0.000 0.531 36 S N 5.229 120.933 115.700 0.007 0.000 2.614 36 S HA 0.323 4.785 4.470 -0.013 0.000 0.288 36 S C -1.831 172.789 174.600 0.034 0.000 1.137 36 S CA -0.450 57.750 58.200 0.000 0.000 0.992 36 S CB 3.054 66.253 63.200 -0.002 0.000 1.026 36 S HN 0.389 8.901 8.310 0.032 -0.182 0.486 37 D N 2.696 123.098 120.400 0.003 0.000 2.581 37 D HA 0.269 5.018 4.640 0.181 0.000 0.232 37 D C -0.997 175.336 176.300 0.055 0.000 1.143 37 D CA -0.754 53.270 54.000 0.040 0.000 0.881 37 D CB 2.819 43.511 40.800 -0.180 0.000 1.500 37 D HN 0.100 8.456 8.370 -0.024 0.000 0.458 38 S N 2.002 117.760 115.700 0.097 0.000 2.432 38 S HA 0.174 4.679 4.470 0.058 0.000 0.203 38 S C -0.144 174.480 174.600 0.041 0.000 0.987 38 S CA 1.106 59.349 58.200 0.072 0.000 0.908 38 S CB 1.047 64.303 63.200 0.092 0.000 0.883 38 S HN 0.405 8.802 8.310 0.146 0.000 0.577 39 K N -0.897 119.531 120.400 0.048 0.000 3.463 39 K HA 0.070 4.401 4.320 0.017 0.000 0.161 39 K C -1.774 174.849 176.600 0.040 0.000 0.980 39 K CA 0.439 56.744 56.287 0.030 0.000 0.911 39 K CB -0.276 32.237 32.500 0.022 0.000 0.679 39 K HN 0.066 8.359 8.250 0.071 0.000 0.427 40 M N -1.746 117.892 119.600 0.064 0.000 2.970 40 M HA 0.202 4.714 4.480 0.053 0.000 0.284 40 M C -1.099 175.265 176.300 0.107 0.000 1.254 40 M CA -0.879 54.466 55.300 0.075 0.000 0.744 40 M CB 2.785 35.434 32.600 0.082 0.000 1.758 40 M HN -0.742 7.887 8.290 0.076 -0.294 0.428 41 N N -1.220 117.547 118.700 0.113 0.000 2.424 41 N HA -0.040 4.780 4.740 0.134 0.000 0.178 41 N C -1.417 174.223 175.510 0.216 0.000 1.060 41 N CA 1.359 54.490 53.050 0.136 0.000 0.901 41 N CB 1.069 39.605 38.487 0.082 0.000 0.979 41 N HN 0.184 8.617 8.380 0.088 0.000 0.451 42 T N -3.366 111.314 114.554 0.210 0.000 2.856 42 T HA 0.491 4.948 4.350 0.012 -0.100 0.283 42 T C -0.927 173.968 174.700 0.326 0.000 1.008 42 T CA -1.270 60.927 62.100 0.161 0.000 0.997 42 T CB 1.664 70.589 68.868 0.095 0.000 0.992 42 T HN -0.646 7.661 8.240 0.172 0.036 0.454 43 H N 1.625 120.808 119.070 0.190 0.000 2.984 43 H HA 0.361 5.178 4.556 0.434 0.000 0.277 43 H C -2.454 172.806 175.328 -0.113 0.000 1.502 43 H CA -1.009 55.142 56.048 0.172 0.000 1.195 43 H CB 1.656 31.449 29.762 0.052 0.000 1.866 43 H HN 0.758 8.574 8.280 -0.571 0.121 0.594 44 S N -3.135 112.336 115.700 -0.382 0.000 3.287 44 S HA 0.360 4.626 4.470 -0.339 0.000 0.324 44 S C -1.845 172.589 174.600 -0.276 0.000 1.205 44 S CA -1.045 56.829 58.200 -0.542 0.000 1.020 44 S CB 1.288 63.789 63.200 -1.165 0.000 1.398 44 S HN 0.029 8.227 8.310 -0.187 0.000 0.679 45 c N 0.397 118.863 118.600 -0.223 0.000 2.380 45 c HA 0.721 5.441 4.570 -0.037 -0.173 0.393 45 c C 0.256 174.308 174.090 -0.063 0.000 1.284 45 c CA -0.629 55.668 56.329 -0.053 0.000 2.033 45 c CB 3.305 45.896 42.510 0.136 0.000 2.165 45 c HN 0.318 8.386 8.230 -0.270 0.000 0.540 46 D N -1.482 118.919 120.400 0.002 0.000 2.996 46 D HA 0.193 4.830 4.640 -0.006 0.000 0.343 46 D C -0.503 175.810 176.300 0.021 0.000 1.574 46 D CA -0.247 53.755 54.000 0.004 0.000 0.773 46 D CB -0.245 40.557 40.800 0.004 0.000 1.241 46 D HN 0.313 8.702 8.370 0.032 0.000 0.469 47 c N -2.722 115.903 118.600 0.041 0.000 2.409 47 c HA -0.166 4.603 4.570 0.042 -0.173 0.284 47 c C -0.106 173.990 174.090 0.010 0.000 1.354 47 c CA -0.724 55.628 56.329 0.039 0.000 1.787 47 c CB -0.772 41.778 42.510 0.065 0.000 1.900 47 c HN -0.082 8.185 8.230 0.063 0.000 0.520 48 K N -0.136 120.263 120.400 -0.002 0.000 2.507 48 K HA 0.074 4.393 4.320 -0.001 0.000 0.251 48 K C -1.495 175.107 176.600 0.004 0.000 0.943 48 K CA -1.034 55.250 56.287 -0.006 0.000 0.794 48 K CB 2.361 34.847 32.500 -0.023 0.000 1.188 48 K HN -0.277 7.928 8.250 -0.002 0.044 0.428 49 S N 6.097 121.803 115.700 0.009 0.000 2.808 49 S HA -0.279 4.205 4.470 0.023 0.000 0.342 49 S C -0.086 174.528 174.600 0.022 0.000 1.154 49 S CA 1.153 59.364 58.200 0.018 0.000 1.476 49 S CB -1.613 61.596 63.200 0.015 0.000 1.290 49 S HN 0.298 8.612 8.310 0.007 0.000 0.582 50 c N 0.000 118.621 118.600 0.035 0.000 2.653 50 c HA 0.000 4.592 4.570 0.037 0.000 0.325 50 c CA 0.000 56.357 56.329 0.047 0.000 1.963 50 c CB 0.000 42.533 42.510 0.038 0.000 2.134 50 c HN 0.000 8.253 8.230 0.038 0.000 0.568