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 2qqd_1_D DATA FIRST_RESID 3 DATA SEQUENCE AEINPLHAYF KLPNTVSLVA GSSEGETPLN AFDGALLNAG IGNVALIRIS 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.583 177.584 -0.001 0.000 1.274 3 A CA 0.000 52.038 52.037 0.002 0.000 0.836 3 A CB 0.000 19.001 19.000 0.001 0.000 0.831 4 E N -0.509 119.691 120.200 0.000 0.000 2.222 4 E HA 0.771 5.131 4.350 0.017 0.000 0.267 4 E C -1.190 175.404 176.600 -0.009 0.000 0.963 4 E CA -0.598 55.799 56.400 -0.005 0.000 0.837 4 E CB 2.467 32.166 29.700 -0.001 0.000 1.183 4 E HN 0.425 nan 8.360 nan 0.000 0.403 5 I N 1.637 122.194 120.570 -0.022 0.000 2.775 5 I HA 0.245 4.425 4.170 0.017 0.000 0.295 5 I C -1.902 174.182 176.117 -0.055 0.000 1.287 5 I CA -0.637 60.641 61.300 -0.037 0.000 1.029 5 I CB 1.953 39.923 38.000 -0.051 0.000 1.282 5 I HN 0.380 nan 8.210 nan 0.000 0.426 6 N N 8.147 126.805 118.700 -0.070 0.000 2.621 6 N HA 0.452 5.202 4.740 0.017 0.000 0.237 6 N C -2.271 173.166 175.510 -0.122 0.000 0.997 6 N CA -2.411 50.567 53.050 -0.120 0.000 0.918 6 N CB 1.714 40.082 38.487 -0.198 0.000 1.122 6 N HN 0.275 nan 8.380 nan 0.000 0.510 7 P HA -0.092 nan 4.420 nan 0.000 0.220 7 P C 1.252 178.514 177.300 -0.063 0.000 1.144 7 P CA 0.990 64.035 63.100 -0.093 0.000 0.800 7 P CB 0.387 32.047 31.700 -0.067 0.000 0.772 8 L N -2.488 118.684 121.223 -0.085 0.000 2.291 8 L HA -0.133 4.217 4.340 0.017 0.000 0.214 8 L C 2.213 179.162 176.870 0.132 0.000 1.120 8 L CA 1.342 56.164 54.840 -0.029 0.000 0.799 8 L CB -0.720 41.268 42.059 -0.118 0.000 0.925 8 L HN 0.218 nan 8.230 nan 0.000 0.446 9 H N -0.935 118.136 119.070 0.001 0.000 2.460 9 H HA 0.245 4.817 4.556 0.026 0.000 0.297 9 H C 1.340 176.635 175.328 -0.055 0.000 1.023 9 H CA 0.271 56.339 56.048 0.033 0.000 1.321 9 H CB 0.455 30.230 29.762 0.023 0.000 1.455 9 H HN 0.228 nan 8.280 nan 0.000 0.539 10 A N 1.836 124.572 122.820 -0.141 0.000 3.091 10 A HA 0.045 4.374 4.320 0.017 0.000 0.264 10 A C 0.738 177.877 177.584 -0.743 0.000 1.673 10 A CA -0.445 51.155 52.037 -0.729 0.000 1.362 10 A CB -1.426 17.228 19.000 -0.578 0.000 1.137 10 A HN 0.596 nan 8.150 nan 0.000 0.617 11 Y N -0.846 119.200 120.300 -0.423 0.000 2.421 11 Y HA -0.106 4.452 4.550 0.013 0.000 0.292 11 Y C 1.201 177.007 175.900 -0.156 0.000 1.136 11 Y CA 1.057 59.043 58.100 -0.190 0.000 1.255 11 Y CB -0.955 37.491 38.460 -0.023 0.000 0.991 11 Y HN 0.516 nan 8.280 nan 0.000 0.552 12 F N -0.072 119.498 119.950 -0.633 0.000 2.789 12 F HA 0.353 4.894 4.527 0.023 0.000 0.300 12 F C 0.573 176.275 175.800 -0.163 0.000 1.132 12 F CA -0.785 56.992 58.000 -0.371 0.000 1.404 12 F CB -0.175 38.512 39.000 -0.523 0.000 1.114 12 F HN -0.158 nan 8.300 nan 0.000 0.584 13 K N 1.900 122.066 120.400 -0.390 0.000 2.404 13 K HA 0.423 4.753 4.320 0.017 0.000 0.257 13 K C -1.305 175.224 176.600 -0.118 0.000 1.026 13 K CA -0.570 55.621 56.287 -0.159 0.000 0.951 13 K CB 0.315 32.688 32.500 -0.211 0.000 1.203 13 K HN 0.089 nan 8.250 nan 0.000 0.446 14 L N 5.244 126.443 121.223 -0.040 0.000 2.357 14 L HA 0.510 4.860 4.340 0.017 0.000 0.273 14 L C -1.763 175.096 176.870 -0.019 0.000 1.080 14 L CA -1.804 53.022 54.840 -0.023 0.000 0.803 14 L CB 0.215 42.277 42.059 0.005 0.000 1.174 14 L HN 0.595 nan 8.230 nan 0.000 0.443 15 P HA 0.162 nan 4.420 nan 0.000 0.268 15 P C -0.256 177.040 177.300 -0.006 0.000 1.208 15 P CA -0.026 63.065 63.100 -0.015 0.000 0.777 15 P CB 0.408 32.100 31.700 -0.013 0.000 0.875 16 N N -1.037 117.659 118.700 -0.005 0.000 2.143 16 N HA 0.051 4.801 4.740 0.017 0.000 0.229 16 N C -0.663 174.846 175.510 -0.002 0.000 1.294 16 N CA -0.207 52.843 53.050 -0.001 0.000 0.883 16 N CB 0.197 38.684 38.487 0.001 0.000 1.148 16 N HN 0.444 nan 8.380 nan 0.000 0.511 17 T N -2.622 111.929 114.554 -0.004 0.000 2.903 17 T HA 0.683 5.043 4.350 0.017 0.000 0.299 17 T C -1.146 173.552 174.700 -0.004 0.000 1.093 17 T CA -0.801 61.297 62.100 -0.004 0.000 1.002 17 T CB 2.192 71.057 68.868 -0.005 0.000 1.127 17 T HN -0.002 nan 8.240 nan 0.000 0.488 18 V N 1.111 121.022 119.914 -0.004 0.000 2.808 18 V HA 0.801 4.931 4.120 0.017 0.000 0.308 18 V C -1.319 174.772 176.094 -0.005 0.000 1.099 18 V CA -0.307 61.990 62.300 -0.004 0.000 0.920 18 V CB 2.289 34.111 31.823 -0.002 0.000 1.014 18 V HN 1.212 nan 8.190 nan 0.000 0.425 19 S N 6.895 122.591 115.700 -0.006 0.000 2.532 19 S HA 0.665 5.145 4.470 0.017 0.000 0.299 19 S C -0.873 173.722 174.600 -0.009 0.000 1.105 19 S CA -0.559 57.636 58.200 -0.008 0.000 1.018 19 S CB 1.539 64.733 63.200 -0.010 0.000 1.021 19 S HN 0.721 nan 8.310 nan 0.000 0.483 20 L N 3.806 125.024 121.223 -0.008 0.000 2.265 20 L HA 0.682 5.032 4.340 0.017 0.000 0.288 20 L C -0.121 176.742 176.870 -0.013 0.000 1.058 20 L CA -0.695 54.139 54.840 -0.009 0.000 0.809 20 L CB 0.818 42.873 42.059 -0.006 0.000 1.179 20 L HN 0.498 nan 8.230 nan 0.000 0.429 21 V N 0.652 120.556 119.914 -0.016 0.000 3.102 21 V HA 1.054 5.184 4.120 0.017 0.000 0.312 21 V C -0.574 175.504 176.094 -0.026 0.000 1.135 21 V CA -0.614 61.673 62.300 -0.023 0.000 1.022 21 V CB 1.921 33.727 31.823 -0.030 0.000 1.056 21 V HN 0.870 nan 8.190 nan 0.000 0.436 22 A N 0.467 123.268 122.820 -0.031 0.000 2.605 22 A HA 1.048 5.378 4.320 0.017 0.000 0.294 22 A C -0.266 177.294 177.584 -0.040 0.000 1.062 22 A CA -0.034 51.983 52.037 -0.033 0.000 0.682 22 A CB 1.397 20.384 19.000 -0.021 0.000 1.278 22 A HN 2.577 nan 8.150 nan 0.000 0.410 23 G N -0.555 108.217 108.800 -0.047 0.000 2.506 23 G HA2 0.838 4.808 3.960 0.017 0.000 0.292 23 G HA3 0.838 4.808 3.960 0.017 0.000 0.292 23 G C -0.738 174.132 174.900 -0.050 0.000 1.425 23 G CA 0.441 45.511 45.100 -0.049 0.000 0.788 23 G HN 2.166 nan 8.290 nan 0.000 0.490 24 S N -1.732 113.943 115.700 -0.042 0.000 2.625 24 S HA 0.924 5.404 4.470 0.017 0.000 0.271 24 S C -0.667 173.915 174.600 -0.030 0.000 1.161 24 S CA 0.047 58.228 58.200 -0.033 0.000 0.820 24 S CB 1.717 64.908 63.200 -0.016 0.000 1.137 24 S HN 2.318 nan 8.310 nan 0.000 0.470 25 S N -0.355 115.334 115.700 -0.018 0.000 2.633 25 S HA 0.429 4.909 4.470 0.017 0.000 0.271 25 S C -2.073 172.528 174.600 0.002 0.000 1.112 25 S CA -0.645 57.547 58.200 -0.013 0.000 0.828 25 S CB 1.291 64.477 63.200 -0.023 0.000 1.086 25 S HN 0.758 nan 8.310 nan 0.000 0.461 26 E N 0.381 120.583 120.200 0.003 0.000 2.280 26 E HA 0.703 5.063 4.350 0.017 0.000 0.261 26 E C 0.222 176.831 176.600 0.014 0.000 1.088 26 E CA -0.479 55.927 56.400 0.010 0.000 0.915 26 E CB 1.555 31.259 29.700 0.007 0.000 1.141 26 E HN 0.907 nan 8.360 nan 0.000 0.433 27 G N -0.051 108.760 108.800 0.019 0.000 2.673 27 G HA2 0.193 4.163 3.960 0.017 0.000 0.292 27 G HA3 0.193 4.163 3.960 0.017 0.000 0.292 27 G C -0.193 174.719 174.900 0.020 0.000 1.450 27 G CA -0.519 44.595 45.100 0.023 0.000 0.837 27 G HN 0.374 nan 8.290 nan 0.000 0.505 28 E N -0.770 119.441 120.200 0.018 0.000 2.435 28 E HA 0.073 4.433 4.350 0.017 0.000 0.195 28 E C 1.030 177.640 176.600 0.016 0.000 1.029 28 E CA 1.083 57.492 56.400 0.015 0.000 0.865 28 E CB 0.338 30.045 29.700 0.012 0.000 0.833 28 E HN 0.592 nan 8.360 nan 0.000 0.510 29 T N -3.568 110.999 114.554 0.022 0.000 2.843 29 T HA 0.245 4.605 4.350 0.017 0.000 0.302 29 T C -2.596 172.123 174.700 0.032 0.000 1.232 29 T CA -1.916 60.197 62.100 0.021 0.000 1.009 29 T CB 2.089 70.968 68.868 0.019 0.000 1.254 29 T HN -0.383 nan 8.240 nan 0.000 0.504 30 P HA -0.019 nan 4.420 nan 0.000 0.215 30 P C 1.716 179.057 177.300 0.068 0.000 1.157 30 P CA 0.338 63.461 63.100 0.037 0.000 0.868 30 P CB 0.006 31.711 31.700 0.007 0.000 0.788 31 L N -0.309 120.942 121.223 0.046 0.000 2.046 31 L HA -0.130 4.220 4.340 0.017 0.000 0.208 31 L C 1.791 178.742 176.870 0.135 0.000 1.077 31 L CA 1.942 56.828 54.840 0.077 0.000 0.747 31 L CB -1.341 40.737 42.059 0.032 0.000 0.896 31 L HN -0.080 nan 8.230 nan 0.000 0.432 32 N N -0.229 118.521 118.700 0.084 0.000 2.188 32 N HA -0.104 4.646 4.740 0.017 0.000 0.184 32 N C 1.783 177.338 175.510 0.075 0.000 1.018 32 N CA 1.345 54.437 53.050 0.071 0.000 0.858 32 N CB -0.198 38.313 38.487 0.041 0.000 0.989 32 N HN 0.510 nan 8.380 nan 0.000 0.426 33 A N 0.802 123.673 122.820 0.085 0.000 1.873 33 A HA -0.124 4.206 4.320 0.017 0.000 0.215 33 A C 2.079 179.722 177.584 0.099 0.000 1.186 33 A CA 0.830 52.912 52.037 0.075 0.000 0.616 33 A CB -0.938 18.106 19.000 0.073 0.000 0.823 33 A HN 0.264 nan 8.150 nan 0.000 0.442 34 F N 1.254 121.202 119.950 -0.003 0.000 2.095 34 F HA -0.226 4.293 4.527 -0.012 0.000 0.298 34 F C 1.902 177.700 175.800 -0.004 0.000 1.104 34 F CA 2.273 60.271 58.000 -0.004 0.000 1.232 34 F CB -0.426 38.572 39.000 -0.004 0.000 0.987 34 F HN 0.369 nan 8.300 nan 0.000 0.475 35 D N -0.322 120.127 120.400 0.082 0.000 2.123 35 D HA -0.141 4.509 4.640 0.017 0.000 0.196 35 D C 2.461 178.710 176.300 -0.085 0.000 0.992 35 D CA 1.684 55.673 54.000 -0.018 0.000 0.833 35 D CB -0.854 39.981 40.800 0.058 0.000 0.954 35 D HN 0.357 nan 8.370 nan 0.000 0.455 36 G N -0.121 108.652 108.800 -0.046 0.000 2.422 36 G HA2 -0.158 3.811 3.960 0.017 0.000 0.218 36 G HA3 -0.158 3.811 3.960 0.017 0.000 0.218 36 G C 1.685 176.533 174.900 -0.087 0.000 1.146 36 G CA 1.090 46.160 45.100 -0.050 0.000 0.769 36 G HN 0.434 nan 8.290 nan 0.000 0.547 37 A N 0.721 123.463 122.820 -0.130 0.000 1.873 37 A HA 0.127 4.457 4.320 0.017 0.000 0.215 37 A C 2.419 179.881 177.584 -0.203 0.000 1.186 37 A CA 1.145 53.089 52.037 -0.155 0.000 0.616 37 A CB -0.382 18.514 19.000 -0.174 0.000 0.823 37 A HN 0.324 nan 8.150 nan 0.000 0.442 38 L N -0.665 120.369 121.223 -0.314 0.000 2.042 38 L HA -0.202 4.148 4.340 0.017 0.000 0.210 38 L C 2.631 179.410 176.870 -0.151 0.000 1.076 38 L CA 1.257 55.932 54.840 -0.273 0.000 0.749 38 L CB -0.886 40.974 42.059 -0.332 0.000 0.893 38 L HN 0.375 nan 8.230 nan 0.000 0.432 39 L N -0.052 121.098 121.223 -0.123 0.000 2.012 39 L HA -0.276 4.074 4.340 0.017 0.000 0.210 39 L C 2.508 179.339 176.870 -0.065 0.000 1.073 39 L CA 1.746 56.541 54.840 -0.076 0.000 0.748 39 L CB -0.718 41.307 42.059 -0.056 0.000 0.891 39 L HN 0.453 nan 8.230 nan 0.000 0.431 40 N N 0.049 118.708 118.700 -0.068 0.000 2.223 40 N HA -0.186 4.564 4.740 0.017 0.000 0.185 40 N C 1.676 177.154 175.510 -0.054 0.000 1.016 40 N CA 1.138 54.156 53.050 -0.053 0.000 0.863 40 N CB 0.120 38.576 38.487 -0.050 0.000 0.983 40 N HN 0.339 nan 8.380 nan 0.000 0.429 41 A N -0.169 122.608 122.820 -0.071 0.000 2.169 41 A HA 0.265 4.595 4.320 0.017 0.000 0.212 41 A C 1.535 179.087 177.584 -0.054 0.000 1.153 41 A CA 1.100 53.099 52.037 -0.064 0.000 0.756 41 A CB -0.283 18.668 19.000 -0.082 0.000 0.813 41 A HN 0.496 nan 8.150 nan 0.000 0.471 42 G N -0.543 108.224 108.800 -0.055 0.000 2.176 42 G HA2 -0.230 3.740 3.960 0.017 0.000 0.232 42 G HA3 -0.230 3.740 3.960 0.017 0.000 0.232 42 G C 0.495 175.369 174.900 -0.044 0.000 0.986 42 G CA 0.267 45.342 45.100 -0.043 0.000 0.643 42 G HN 1.255 nan 8.290 nan 0.000 0.522 43 I N -2.380 118.155 120.570 -0.059 0.000 3.569 43 I HA 0.621 4.801 4.170 0.017 0.000 0.334 43 I C 1.291 177.370 176.117 -0.064 0.000 1.570 43 I CA 0.135 61.403 61.300 -0.053 0.000 1.082 43 I CB 0.370 38.340 38.000 -0.051 0.000 1.323 43 I HN 0.030 nan 8.210 nan 0.000 0.489 44 G N 1.095 109.856 108.800 -0.066 0.000 2.880 44 G HA2 0.035 4.005 3.960 0.017 0.000 0.209 44 G HA3 0.035 4.005 3.960 0.017 0.000 0.209 44 G C 0.625 175.505 174.900 -0.033 0.000 1.157 44 G CA -0.062 44.998 45.100 -0.066 0.000 0.779 44 G HN 0.536 nan 8.290 nan 0.000 0.539 45 N N -0.225 118.459 118.700 -0.026 0.000 2.389 45 N HA 0.325 5.075 4.740 0.017 0.000 0.260 45 N C -0.675 174.829 175.510 -0.011 0.000 1.191 45 N CA -0.364 52.677 53.050 -0.015 0.000 0.885 45 N CB 1.519 39.997 38.487 -0.015 0.000 1.162 45 N HN 0.202 nan 8.380 nan 0.000 0.512 46 V N -3.246 116.662 119.914 -0.011 0.000 3.130 46 V HA 0.862 4.992 4.120 0.017 0.000 0.310 46 V C -0.659 175.436 176.094 0.002 0.000 1.158 46 V CA -1.447 60.849 62.300 -0.007 0.000 1.029 46 V CB 1.547 33.363 31.823 -0.012 0.000 1.057 46 V HN -0.074 nan 8.190 nan 0.000 0.436 47 A N 3.130 125.951 122.820 0.002 0.000 2.269 47 A HA 0.758 5.088 4.320 0.017 0.000 0.302 47 A C -0.279 177.311 177.584 0.011 0.000 1.266 47 A CA -0.503 51.540 52.037 0.010 0.000 0.894 47 A CB -0.172 18.829 19.000 0.001 0.000 1.147 47 A HN 0.902 nan 8.150 nan 0.000 0.537 48 L N 3.667 124.908 121.223 0.030 0.000 2.290 48 L HA 0.337 4.687 4.340 0.017 0.000 0.284 48 L C -0.337 176.549 176.870 0.027 0.000 1.078 48 L CA -0.023 54.836 54.840 0.032 0.000 0.815 48 L CB 0.831 42.927 42.059 0.062 0.000 1.162 48 L HN 0.567 nan 8.230 nan 0.000 0.435 49 I N 4.370 124.947 120.570 0.011 0.000 2.306 49 I HA 0.251 4.431 4.170 0.017 0.000 0.288 49 I C 0.518 176.642 176.117 0.011 0.000 1.036 49 I CA -0.379 60.923 61.300 0.004 0.000 1.221 49 I CB 0.940 38.933 38.000 -0.011 0.000 1.385 49 I HN 0.589 nan 8.210 nan 0.000 0.472 50 R N 7.636 128.147 120.500 0.018 0.000 2.449 50 R HA 0.348 4.698 4.340 0.017 0.000 0.296 50 R C -0.449 175.858 176.300 0.012 0.000 1.047 50 R CA -0.163 55.949 56.100 0.021 0.000 1.018 50 R CB 0.444 30.758 30.300 0.025 0.000 0.962 50 R HN 0.657 nan 8.270 nan 0.000 0.428 51 I N 1.164 121.741 120.570 0.012 0.000 2.525 51 I HA 0.588 4.768 4.170 0.017 0.000 0.301 51 I C -0.479 175.644 176.117 0.010 0.000 0.992 51 I CA -0.661 60.644 61.300 0.009 0.000 1.162 51 I CB 2.219 40.224 38.000 0.007 0.000 1.332 51 I HN 0.648 nan 8.210 nan 0.000 0.458 52 S N 0.000 115.705 115.700 0.008 0.000 0.000 52 S HA 0.000 4.480 4.470 0.017 0.000 0.000 52 S CA 0.000 58.204 58.200 0.007 0.000 0.000 52 S CB 0.000 63.203 63.200 0.006 0.000 0.000 52 S HN 0.000 nan 8.310 nan 0.000 0.000