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 2b68_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFGcPGNQLK cNNHcKSISc RAGYcDAATL WLRcTcTDcN GKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.795 174.900 -0.175 0.000 0.946 1 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 2 F N 1.634 121.496 119.950 -0.147 0.000 2.560 2 F HA 0.169 4.605 4.527 -0.152 0.000 0.340 2 F C -0.769 174.963 175.800 -0.114 0.000 1.290 2 F CA 0.145 58.023 58.000 -0.203 0.000 0.986 2 F CB 1.731 40.419 39.000 -0.520 0.000 1.428 2 F HN -0.144 8.185 8.300 0.048 0.000 0.496 3 G N -1.852 106.984 108.800 0.060 0.000 4.018 3 G HA2 -0.116 3.877 3.960 0.056 0.000 0.195 3 G HA3 -0.116 3.893 3.960 0.082 0.000 0.195 3 G C -1.185 173.745 174.900 0.052 0.000 1.019 3 G CA 0.013 45.151 45.100 0.063 0.000 0.871 3 G HN -0.059 8.238 8.290 0.013 0.000 0.339 4 c N 2.708 121.348 118.600 0.067 0.000 2.745 4 c HA 0.144 4.904 4.570 0.083 -0.140 0.387 4 c C -1.259 172.865 174.090 0.057 0.000 1.312 4 c CA -0.431 55.949 56.329 0.085 0.000 2.204 4 c CB -1.075 41.519 42.510 0.139 0.000 2.686 4 c HN -0.067 8.208 8.230 0.076 0.000 0.705 5 P HA -0.046 4.454 4.420 0.133 0.000 0.276 5 P C -0.261 177.073 177.300 0.057 0.000 1.252 5 P CA -0.254 62.901 63.100 0.092 0.000 0.802 5 P CB 0.997 32.753 31.700 0.093 0.000 1.035 6 G N 0.126 108.954 108.800 0.047 0.000 2.289 6 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.280 6 G HA3 -0.310 3.656 3.960 0.011 0.000 0.280 6 G C -0.418 174.502 174.900 0.034 0.000 1.089 6 G CA 0.308 45.420 45.100 0.019 0.000 0.939 6 G HN 0.258 8.582 8.290 0.056 0.000 0.499 7 N N -1.871 116.863 118.700 0.057 0.000 3.506 7 N HA 0.027 4.798 4.740 0.050 0.000 0.174 7 N C -1.418 174.147 175.510 0.091 0.000 1.488 7 N CA 0.324 53.412 53.050 0.064 0.000 0.834 7 N CB 1.256 39.781 38.487 0.062 0.000 1.677 7 N HN -0.586 7.839 8.380 0.075 0.000 0.654 8 Q N -0.823 119.033 119.800 0.094 0.000 2.376 8 Q HA -0.057 4.376 4.340 0.156 0.000 0.206 8 Q C 1.254 177.316 176.000 0.103 0.000 0.921 8 Q CA 1.977 57.857 55.803 0.128 0.000 0.911 8 Q CB 0.607 29.432 28.738 0.145 0.000 1.032 8 Q HN 0.070 8.382 8.270 0.071 0.000 0.510 9 L N -4.575 116.694 121.223 0.077 0.000 2.313 9 L HA -0.126 4.255 4.340 0.068 0.000 0.214 9 L C 1.210 178.121 176.870 0.068 0.000 1.119 9 L CA 2.345 57.224 54.840 0.065 0.000 0.809 9 L CB -0.719 41.369 42.059 0.048 0.000 0.933 9 L HN -0.160 8.109 8.230 0.066 0.000 0.449 10 K N -0.187 120.258 120.400 0.074 0.000 2.217 10 K HA -0.191 4.177 4.320 0.080 0.000 0.202 10 K C 1.601 178.260 176.600 0.099 0.000 1.051 10 K CA 2.778 59.116 56.287 0.085 0.000 0.952 10 K CB -0.498 32.053 32.500 0.085 0.000 0.736 10 K HN -0.027 8.245 8.250 0.075 0.023 0.453 11 c N -3.438 115.214 118.600 0.087 0.000 2.467 11 c HA -0.117 4.480 4.570 0.046 0.000 0.279 11 c C 1.677 175.814 174.090 0.079 0.000 1.347 11 c CA 2.890 59.262 56.329 0.071 0.000 1.748 11 c CB -1.649 40.898 42.510 0.061 0.000 1.977 11 c HN 0.102 8.249 8.230 0.089 0.137 0.501 12 N N 0.459 119.204 118.700 0.074 0.000 2.171 12 N HA -0.306 4.538 4.740 0.049 -0.074 0.184 12 N C 1.221 176.756 175.510 0.040 0.000 1.021 12 N CA 3.442 56.525 53.050 0.056 0.000 0.854 12 N CB 0.197 38.719 38.487 0.058 0.000 0.994 12 N HN -0.406 7.920 8.380 0.079 0.102 0.426 13 N N -0.778 117.952 118.700 0.050 0.000 2.244 13 N HA -0.241 4.507 4.740 0.013 0.000 0.183 13 N C 1.619 177.139 175.510 0.017 0.000 1.016 13 N CA 2.688 55.757 53.050 0.031 0.000 0.866 13 N CB -0.408 38.103 38.487 0.040 0.000 0.980 13 N HN 0.194 8.506 8.380 0.062 0.105 0.430 14 H N 1.913 120.942 119.070 -0.069 0.000 2.428 14 H HA -0.081 4.392 4.556 -0.139 0.000 0.296 14 H C 2.175 177.404 175.328 -0.166 0.000 1.062 14 H CA 3.869 59.828 56.048 -0.148 0.000 1.350 14 H CB 0.319 29.949 29.762 -0.219 0.000 1.403 14 H HN -0.193 7.981 8.280 0.149 0.196 0.533 15 c N -1.679 116.909 118.600 -0.019 0.000 2.464 15 c HA -0.065 4.441 4.570 -0.107 0.000 0.278 15 c C 1.450 175.482 174.090 -0.097 0.000 1.375 15 c CA 2.782 59.073 56.329 -0.064 0.000 1.761 15 c CB -1.634 40.872 42.510 -0.007 0.000 1.944 15 c HN 0.135 8.193 8.230 0.059 0.207 0.509 16 K N -0.327 120.029 120.400 -0.074 0.000 2.243 16 K HA -0.055 4.419 4.320 -0.055 -0.187 0.201 16 K C 1.659 178.202 176.600 -0.095 0.000 1.051 16 K CA 2.661 58.910 56.287 -0.063 0.000 0.970 16 K CB -0.477 32.004 32.500 -0.031 0.000 0.755 16 K HN 0.056 8.057 8.250 -0.048 0.221 0.465 17 S N -0.846 114.767 115.700 -0.145 0.000 2.425 17 S HA -0.099 4.305 4.470 -0.110 0.000 0.225 17 S C 1.751 176.224 174.600 -0.213 0.000 1.024 17 S CA 2.614 60.715 58.200 -0.165 0.000 0.951 17 S CB 0.336 63.428 63.200 -0.179 0.000 0.796 17 S HN -0.400 7.673 8.310 -0.166 0.138 0.498 18 I N -3.116 117.272 120.570 -0.302 0.000 2.235 18 I HA 0.029 4.039 4.170 -0.266 0.000 0.241 18 I C 0.055 176.077 176.117 -0.160 0.000 1.085 18 I CA 1.072 62.202 61.300 -0.283 0.000 1.378 18 I CB 1.003 38.763 38.000 -0.400 0.000 1.076 18 I HN -0.457 7.457 8.210 -0.349 0.086 0.415 19 S N -2.249 113.373 115.700 -0.132 0.000 4.583 19 S HA -0.147 4.279 4.470 -0.073 0.000 0.052 19 S C -1.831 172.730 174.600 -0.064 0.000 0.861 19 S CA 0.257 58.407 58.200 -0.083 0.000 0.874 19 S CB -0.634 62.524 63.200 -0.070 0.000 0.568 19 S HN -0.289 7.826 8.310 -0.145 0.107 0.786 20 c N -1.339 117.226 118.600 -0.058 0.000 3.292 20 c HA 0.488 5.039 4.570 -0.031 0.000 0.369 20 c C -0.462 173.613 174.090 -0.025 0.000 1.664 20 c CA -0.912 55.394 56.329 -0.038 0.000 1.204 20 c CB 3.737 46.223 42.510 -0.040 0.000 1.978 20 c HN 0.503 8.695 8.230 -0.064 0.000 0.435 21 R N 0.228 120.722 120.500 -0.010 0.000 2.064 21 R HA 0.358 4.696 4.340 -0.003 0.000 0.210 21 R C -0.272 176.036 176.300 0.013 0.000 1.221 21 R CA 0.531 56.632 56.100 0.002 0.000 1.055 21 R CB 2.081 32.387 30.300 0.011 0.000 0.946 21 R HN 0.976 9.153 8.270 -0.007 0.089 0.459 22 A N -3.692 119.142 122.820 0.024 0.000 2.577 22 A HA 0.271 4.612 4.320 0.035 0.000 0.297 22 A C -2.191 175.423 177.584 0.051 0.000 1.060 22 A CA -0.521 51.542 52.037 0.043 0.000 0.697 22 A CB 2.305 21.341 19.000 0.060 0.000 1.281 22 A HN -0.281 7.883 8.150 0.023 0.000 0.402 23 G N 0.938 109.764 108.800 0.044 0.000 3.119 23 G HA2 0.738 4.732 3.960 -0.075 0.000 0.206 23 G HA3 0.738 4.866 3.960 -0.093 -0.224 0.206 23 G C -1.573 173.393 174.900 0.110 0.000 1.313 23 G CA -1.171 43.914 45.100 -0.026 0.000 1.010 23 G HN 0.342 8.663 8.290 0.051 0.000 0.578 24 Y N -6.799 113.534 120.300 0.056 0.000 2.687 24 Y HA 0.328 4.941 4.550 0.105 0.000 0.338 24 Y C -2.237 173.698 175.900 0.059 0.000 1.189 24 Y CA -2.298 55.849 58.100 0.078 0.000 1.097 24 Y CB 0.889 39.392 38.460 0.072 0.000 1.342 24 Y HN -0.193 7.733 8.280 -0.417 0.103 0.461 25 c N 2.734 121.580 118.600 0.411 0.000 2.394 25 c HA 0.322 5.178 4.570 0.133 -0.206 0.362 25 c C 0.108 174.255 174.090 0.095 0.000 1.268 25 c CA -0.275 56.205 56.329 0.252 0.000 1.828 25 c CB -0.844 41.867 42.510 0.334 0.000 2.442 25 c HN 0.507 9.023 8.230 0.476 0.000 0.549 26 D N 5.470 125.892 120.400 0.036 0.000 2.899 26 D HA -0.234 4.493 4.640 0.146 0.000 0.254 26 D C 0.602 176.515 176.300 -0.646 0.000 1.320 26 D CA 0.476 54.414 54.000 -0.104 0.000 0.929 26 D CB 0.661 41.410 40.800 -0.084 0.000 1.148 26 D HN 0.229 8.619 8.370 0.032 0.000 0.571 27 A N 4.593 126.797 122.820 -1.027 0.000 2.216 27 A HA -0.177 1.437 4.320 -4.510 0.000 0.214 27 A C 0.401 177.220 177.584 -1.275 0.000 1.160 27 A CA 1.922 52.632 52.037 -2.211 0.000 0.725 27 A CB -0.102 18.150 19.000 -1.246 0.000 0.784 27 A HN 0.344 8.102 8.150 -0.653 0.000 0.472 28 A N -3.385 119.064 122.820 -0.619 0.000 2.308 28 A HA 0.143 4.288 4.320 -0.292 0.000 0.217 28 A C 0.248 177.702 177.584 -0.217 0.000 1.216 28 A CA 1.147 52.993 52.037 -0.319 0.000 0.864 28 A CB 0.423 19.309 19.000 -0.190 0.000 0.902 28 A HN -0.428 7.576 8.150 -0.494 -0.151 0.499 29 T N -0.166 114.233 114.554 -0.258 0.000 3.252 29 T HA 0.132 4.440 4.350 -0.070 0.000 0.286 29 T C -0.717 173.964 174.700 -0.032 0.000 1.013 29 T CA -0.756 61.278 62.100 -0.111 0.000 0.914 29 T CB 0.185 69.002 68.868 -0.084 0.000 1.131 29 T HN -0.243 7.548 8.240 -0.425 0.193 0.529 30 L N -2.394 118.826 121.223 -0.005 0.000 4.089 30 L HA -0.364 4.311 4.340 0.558 0.000 0.408 30 L C -1.030 176.141 176.870 0.503 0.000 1.184 30 L CA 1.115 56.144 54.840 0.315 0.000 0.947 30 L CB -2.383 39.791 42.059 0.192 0.000 2.066 30 L HN -0.202 7.875 8.230 -0.162 0.056 0.851 31 W N -5.534 115.788 121.300 0.036 0.000 3.314 31 W HA -0.386 4.410 4.660 0.073 -0.092 0.442 31 W C -0.915 175.624 176.519 0.034 0.000 1.825 31 W CA 0.903 58.277 57.345 0.048 0.000 0.506 31 W CB -1.726 27.759 29.460 0.042 0.000 2.865 31 W HN 0.031 8.025 8.180 -0.273 0.023 0.508 32 L N -1.203 120.107 121.223 0.145 0.000 2.567 32 L HA 0.101 4.505 4.340 0.107 0.000 0.228 32 L C 0.240 177.139 176.870 0.048 0.000 1.046 32 L CA 0.438 55.331 54.840 0.088 0.000 1.013 32 L CB 1.017 43.108 42.059 0.054 0.000 1.944 32 L HN -0.269 8.006 8.230 0.075 0.000 0.510 33 R N -1.628 118.887 120.500 0.024 0.000 2.747 33 R HA -0.138 4.302 4.340 -0.009 -0.105 0.278 33 R C -1.595 174.718 176.300 0.022 0.000 1.153 33 R CA 1.460 57.563 56.100 0.004 0.000 1.206 33 R CB 0.634 30.924 30.300 -0.016 0.000 1.161 33 R HN -0.324 7.954 8.270 0.012 0.000 0.589 34 c N -0.528 118.080 118.600 0.013 0.000 3.002 34 c HA 0.267 4.840 4.570 0.005 0.000 0.248 34 c C -0.157 173.890 174.090 -0.072 0.000 1.153 34 c CA -0.766 55.564 56.329 0.003 0.000 1.502 34 c CB -1.626 40.919 42.510 0.058 0.000 1.805 34 c HN 0.346 8.588 8.230 0.020 0.000 0.450 35 T N 4.041 118.461 114.554 -0.222 0.000 2.849 35 T HA 0.118 4.353 4.350 -0.192 0.000 0.284 35 T C -1.202 173.294 174.700 -0.341 0.000 1.004 35 T CA 0.385 62.276 62.100 -0.347 0.000 1.021 35 T CB 2.092 70.583 68.868 -0.629 0.000 1.013 35 T HN 0.444 8.524 8.240 -0.266 0.000 0.527 36 c N 3.269 121.721 118.600 -0.247 0.000 2.408 36 c HA 0.497 4.985 4.570 -0.137 0.000 0.321 36 c C -0.747 173.265 174.090 -0.130 0.000 1.245 36 c CA -1.387 54.854 56.329 -0.147 0.000 1.523 36 c CB 1.938 44.409 42.510 -0.065 0.000 2.178 36 c HN 0.368 8.474 8.230 -0.208 0.000 0.488 37 T N 3.147 117.661 114.554 -0.067 0.000 2.893 37 T HA 0.237 4.588 4.350 0.002 0.000 0.291 37 T C -1.290 173.426 174.700 0.026 0.000 1.028 37 T CA -1.749 60.358 62.100 0.012 0.000 0.995 37 T CB 2.652 71.592 68.868 0.120 0.000 1.051 37 T HN 0.652 8.741 8.240 -0.045 0.124 0.470 38 D N 0.555 120.971 120.400 0.027 0.000 5.864 38 D HA -0.389 4.263 4.640 0.020 0.000 0.244 38 D C -1.488 174.816 176.300 0.006 0.000 1.511 38 D CA 1.219 55.231 54.000 0.021 0.000 1.451 38 D CB 0.356 41.175 40.800 0.030 0.000 0.732 38 D HN 0.345 8.733 8.370 0.030 0.000 0.394 39 c N 1.797 120.397 118.600 -0.000 0.000 2.797 39 c HA 0.162 4.799 4.570 -0.012 -0.075 0.306 39 c C -1.279 172.807 174.090 -0.008 0.000 1.207 39 c CA -0.779 55.545 56.329 -0.010 0.000 1.507 39 c CB 3.185 45.684 42.510 -0.017 0.000 2.028 39 c HN -0.062 8.169 8.230 0.002 0.000 0.475 40 N N 3.596 122.289 118.700 -0.012 0.000 3.044 40 N HA 0.040 4.776 4.740 -0.006 0.000 0.254 40 N C -0.542 174.960 175.510 -0.013 0.000 1.253 40 N CA -0.087 52.958 53.050 -0.010 0.000 0.944 40 N CB -0.632 37.849 38.487 -0.009 0.000 1.217 40 N HN 0.423 8.793 8.380 -0.016 0.000 0.498 41 G N 0.949 109.742 108.800 -0.012 0.000 4.836 41 G HA2 -0.013 3.939 3.960 -0.013 0.000 0.222 41 G HA3 -0.013 3.937 3.960 -0.017 0.000 0.222 41 G C -1.763 173.131 174.900 -0.010 0.000 1.332 41 G CA 0.255 45.347 45.100 -0.013 0.000 0.606 41 G HN -0.239 8.045 8.290 -0.010 0.000 0.357 42 K N 0.961 121.357 120.400 -0.008 0.000 2.541 42 K HA 0.361 4.677 4.320 -0.006 0.000 0.250 42 K C -0.482 176.116 176.600 -0.005 0.000 0.950 42 K CA -0.471 55.812 56.287 -0.006 0.000 0.805 42 K CB 0.843 33.341 32.500 -0.004 0.000 1.166 42 K HN -0.455 7.790 8.250 -0.007 0.000 0.430 43 K N 0.000 120.397 120.400 -0.005 0.000 2.780 43 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 43 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 43 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 43 K HN 0.000 8.247 8.250 -0.005 0.000 0.543