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 2qqc_1_C DATA FIRST_RESID 6 DATA SEQUENCE NPLHAYFKLP NTVSLVAGSS EGETPLNAFD GALLNAGIGN VNLIRIS 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.512 175.510 0.003 0.000 1.280 6 N CA 0.000 53.051 53.050 0.002 0.000 0.885 6 N CB 0.000 38.488 38.487 0.002 0.000 1.341 7 P HA 0.333 nan 4.420 nan 0.000 0.268 7 P C -0.352 176.961 177.300 0.022 0.000 1.204 7 P CA -0.063 63.045 63.100 0.014 0.000 0.768 7 P CB 0.885 32.593 31.700 0.013 0.000 0.842 8 L N 1.871 123.104 121.223 0.017 0.000 2.322 8 L HA 0.354 4.705 4.340 0.018 0.000 0.269 8 L C 0.618 177.560 176.870 0.120 0.000 1.012 8 L CA -0.969 53.868 54.840 -0.005 0.000 0.815 8 L CB 0.759 42.732 42.059 -0.143 0.000 1.295 8 L HN 0.665 nan 8.230 nan 0.000 0.438 9 H N 0.243 119.419 119.070 0.177 0.000 2.776 9 H HA -0.240 4.327 4.556 0.019 0.000 0.300 9 H C 1.356 176.819 175.328 0.225 0.000 1.161 9 H CA 0.130 56.363 56.048 0.308 0.000 1.147 9 H CB -0.607 29.354 29.762 0.332 0.000 1.366 9 H HN 0.807 nan 8.280 nan 0.000 0.397 10 A N -0.060 122.892 122.820 0.221 0.000 1.940 10 A HA -0.209 4.122 4.320 0.018 0.000 0.219 10 A C 1.645 179.194 177.584 -0.059 0.000 1.176 10 A CA 1.724 53.791 52.037 0.050 0.000 0.631 10 A CB -0.518 18.451 19.000 -0.051 0.000 0.814 10 A HN 0.549 nan 8.150 nan 0.000 0.446 11 Y N -1.788 118.452 120.300 -0.100 0.000 2.574 11 Y HA -0.076 4.484 4.550 0.016 0.000 0.294 11 Y C 1.443 177.176 175.900 -0.279 0.000 1.142 11 Y CA 0.876 58.838 58.100 -0.231 0.000 1.314 11 Y CB -0.305 37.939 38.460 -0.360 0.000 0.991 11 Y HN 0.357 nan 8.280 nan 0.000 0.555 12 F N -0.378 119.647 119.950 0.125 0.000 2.797 12 F HA 0.106 4.643 4.527 0.017 0.000 0.302 12 F C 1.091 176.907 175.800 0.026 0.000 1.130 12 F CA 0.008 58.038 58.000 0.050 0.000 1.387 12 F CB -0.244 38.748 39.000 -0.015 0.000 1.107 12 F HN -0.181 nan 8.300 nan 0.000 0.577 13 K N -0.360 120.128 120.400 0.148 0.000 2.502 13 K HA 0.436 4.767 4.320 0.018 0.000 0.252 13 K C -0.747 175.870 176.600 0.029 0.000 1.043 13 K CA -1.208 55.129 56.287 0.082 0.000 0.999 13 K CB 0.492 33.028 32.500 0.060 0.000 1.343 13 K HN -0.277 nan 8.250 nan 0.000 0.513 14 L N 2.212 123.442 121.223 0.012 0.000 2.426 14 L HA 0.190 4.541 4.340 0.018 0.000 0.271 14 L C -2.121 174.727 176.870 -0.036 0.000 1.169 14 L CA -1.352 53.485 54.840 -0.004 0.000 0.836 14 L CB -0.376 41.683 42.059 -0.000 0.000 1.112 14 L HN 0.398 nan 8.230 nan 0.000 0.465 15 P HA 0.103 nan 4.420 nan 0.000 0.266 15 P C -0.540 176.726 177.300 -0.055 0.000 1.195 15 P CA 0.192 63.255 63.100 -0.062 0.000 0.768 15 P CB 0.384 32.062 31.700 -0.036 0.000 0.838 16 N N -1.110 117.546 118.700 -0.073 0.000 2.197 16 N HA 0.083 4.834 4.740 0.018 0.000 0.228 16 N C -0.555 174.928 175.510 -0.045 0.000 1.212 16 N CA -0.304 52.714 53.050 -0.055 0.000 0.883 16 N CB -0.001 38.449 38.487 -0.061 0.000 1.107 16 N HN 0.371 nan 8.380 nan 0.000 0.519 17 T N -2.881 111.646 114.554 -0.044 0.000 2.896 17 T HA 0.758 5.119 4.350 0.018 0.000 0.297 17 T C -0.981 173.705 174.700 -0.023 0.000 1.108 17 T CA -0.754 61.327 62.100 -0.032 0.000 1.004 17 T CB 1.984 70.832 68.868 -0.033 0.000 1.159 17 T HN -0.160 nan 8.240 nan 0.000 0.499 18 V N 1.329 121.234 119.914 -0.016 0.000 2.760 18 V HA 0.744 4.875 4.120 0.018 0.000 0.309 18 V C -0.585 175.504 176.094 -0.009 0.000 1.077 18 V CA -0.760 61.533 62.300 -0.010 0.000 0.910 18 V CB 2.339 34.157 31.823 -0.008 0.000 1.008 18 V HN 1.141 nan 8.190 nan 0.000 0.424 19 S N 4.697 120.393 115.700 -0.007 0.000 2.557 19 S HA 0.686 5.167 4.470 0.018 0.000 0.291 19 S C -0.774 173.822 174.600 -0.006 0.000 1.116 19 S CA -0.568 57.628 58.200 -0.007 0.000 0.992 19 S CB 1.435 64.631 63.200 -0.007 0.000 1.028 19 S HN 0.531 nan 8.310 nan 0.000 0.484 20 L N 3.677 124.897 121.223 -0.006 0.000 2.292 20 L HA 0.740 5.090 4.340 0.018 0.000 0.284 20 L C -0.105 176.759 176.870 -0.009 0.000 1.065 20 L CA -0.737 54.099 54.840 -0.006 0.000 0.806 20 L CB 0.982 43.038 42.059 -0.005 0.000 1.175 20 L HN 0.501 nan 8.230 nan 0.000 0.431 21 V N 0.376 120.283 119.914 -0.012 0.000 3.130 21 V HA 1.053 5.184 4.120 0.018 0.000 0.310 21 V C -0.647 175.435 176.094 -0.021 0.000 1.158 21 V CA -0.663 61.626 62.300 -0.018 0.000 1.029 21 V CB 1.886 33.694 31.823 -0.025 0.000 1.057 21 V HN 0.897 nan 8.190 nan 0.000 0.436 22 A N 0.283 123.088 122.820 -0.025 0.000 2.594 22 A HA 1.032 5.363 4.320 0.018 0.000 0.296 22 A C -0.305 177.259 177.584 -0.033 0.000 1.061 22 A CA 0.011 52.032 52.037 -0.026 0.000 0.689 22 A CB 1.390 20.381 19.000 -0.015 0.000 1.280 22 A HN 2.535 nan 8.150 nan 0.000 0.406 23 G N -0.402 108.375 108.800 -0.039 0.000 2.559 23 G HA2 0.862 4.833 3.960 0.018 0.000 0.291 23 G HA3 0.862 4.833 3.960 0.018 0.000 0.291 23 G C -0.746 174.131 174.900 -0.039 0.000 1.424 23 G CA 0.349 45.424 45.100 -0.042 0.000 0.786 23 G HN 2.135 nan 8.290 nan 0.000 0.485 24 S N -1.671 114.010 115.700 -0.032 0.000 2.607 24 S HA 0.915 5.396 4.470 0.018 0.000 0.273 24 S C -0.721 173.868 174.600 -0.019 0.000 1.148 24 S CA -0.025 58.163 58.200 -0.020 0.000 0.833 24 S CB 1.793 64.989 63.200 -0.007 0.000 1.130 24 S HN 2.192 nan 8.310 nan 0.000 0.470 25 S N -0.181 115.514 115.700 -0.008 0.000 2.611 25 S HA 0.443 4.924 4.470 0.018 0.000 0.270 25 S C -2.010 172.595 174.600 0.008 0.000 1.131 25 S CA -0.623 57.574 58.200 -0.005 0.000 0.826 25 S CB 1.339 64.530 63.200 -0.015 0.000 1.095 25 S HN 0.754 nan 8.310 nan 0.000 0.461 26 E N 0.385 120.590 120.200 0.008 0.000 2.280 26 E HA 0.705 5.066 4.350 0.018 0.000 0.261 26 E C 0.229 176.839 176.600 0.018 0.000 1.088 26 E CA -0.358 56.051 56.400 0.014 0.000 0.915 26 E CB 1.490 31.196 29.700 0.010 0.000 1.141 26 E HN 0.904 nan 8.360 nan 0.000 0.433 27 G N 0.012 108.825 108.800 0.022 0.000 2.667 27 G HA2 0.183 4.154 3.960 0.018 0.000 0.294 27 G HA3 0.183 4.154 3.960 0.018 0.000 0.294 27 G C -0.075 174.838 174.900 0.023 0.000 1.467 27 G CA -0.504 44.611 45.100 0.026 0.000 0.852 27 G HN 0.367 nan 8.290 nan 0.000 0.521 28 E N -0.762 119.450 120.200 0.021 0.000 2.208 28 E HA 0.027 4.388 4.350 0.018 0.000 0.193 28 E C 1.226 177.837 176.600 0.018 0.000 0.988 28 E CA 1.377 57.787 56.400 0.017 0.000 0.828 28 E CB 0.208 29.917 29.700 0.014 0.000 0.763 28 E HN 0.611 nan 8.360 nan 0.000 0.478 29 T N -3.704 110.864 114.554 0.024 0.000 2.883 29 T HA 0.253 4.614 4.350 0.018 0.000 0.296 29 T C -2.542 172.179 174.700 0.034 0.000 1.117 29 T CA -2.032 60.082 62.100 0.023 0.000 1.006 29 T CB 2.032 70.912 68.868 0.020 0.000 1.191 29 T HN -0.374 nan 8.240 nan 0.000 0.508 30 P HA -0.057 nan 4.420 nan 0.000 0.215 30 P C 1.665 179.006 177.300 0.068 0.000 1.157 30 P CA 0.408 63.530 63.100 0.036 0.000 0.874 30 P CB 0.016 31.719 31.700 0.005 0.000 0.790 31 L N -0.387 120.864 121.223 0.048 0.000 2.083 31 L HA -0.144 4.207 4.340 0.018 0.000 0.209 31 L C 1.603 178.558 176.870 0.140 0.000 1.083 31 L CA 1.971 56.862 54.840 0.085 0.000 0.752 31 L CB -1.557 40.527 42.059 0.041 0.000 0.899 31 L HN -0.094 nan 8.230 nan 0.000 0.433 32 N N -0.683 118.069 118.700 0.087 0.000 2.188 32 N HA -0.092 4.659 4.740 0.018 0.000 0.184 32 N C 1.844 177.401 175.510 0.078 0.000 1.018 32 N CA 1.139 54.232 53.050 0.073 0.000 0.858 32 N CB -0.261 38.252 38.487 0.044 0.000 0.989 32 N HN 0.481 nan 8.380 nan 0.000 0.426 33 A N 0.535 123.408 122.820 0.089 0.000 1.898 33 A HA -0.133 4.198 4.320 0.018 0.000 0.216 33 A C 1.957 179.609 177.584 0.114 0.000 1.181 33 A CA 0.920 53.005 52.037 0.081 0.000 0.620 33 A CB -0.889 18.157 19.000 0.077 0.000 0.819 33 A HN 0.360 nan 8.150 nan 0.000 0.442 34 F N 1.272 121.223 119.950 0.001 0.000 2.095 34 F HA -0.210 4.319 4.527 0.003 0.000 0.298 34 F C 1.902 177.703 175.800 0.001 0.000 1.104 34 F CA 2.197 60.197 58.000 0.001 0.000 1.232 34 F CB -0.423 38.577 39.000 0.001 0.000 0.987 34 F HN 0.350 nan 8.300 nan 0.000 0.475 35 D N -0.220 120.222 120.400 0.071 0.000 2.104 35 D HA -0.149 4.502 4.640 0.018 0.000 0.194 35 D C 2.483 178.730 176.300 -0.089 0.000 0.994 35 D CA 1.732 55.711 54.000 -0.035 0.000 0.830 35 D CB -0.944 39.886 40.800 0.051 0.000 0.959 35 D HN 0.358 nan 8.370 nan 0.000 0.452 36 G N -0.024 108.752 108.800 -0.041 0.000 2.442 36 G HA2 -0.183 3.788 3.960 0.018 0.000 0.219 36 G HA3 -0.183 3.788 3.960 0.018 0.000 0.219 36 G C 1.701 176.554 174.900 -0.078 0.000 1.141 36 G CA 1.276 46.350 45.100 -0.043 0.000 0.763 36 G HN 0.451 nan 8.290 nan 0.000 0.554 37 A N 0.321 123.073 122.820 -0.114 0.000 1.873 37 A HA 0.119 4.450 4.320 0.018 0.000 0.215 37 A C 2.353 179.823 177.584 -0.190 0.000 1.186 37 A CA 1.370 53.325 52.037 -0.137 0.000 0.616 37 A CB -0.403 18.509 19.000 -0.145 0.000 0.823 37 A HN 0.282 nan 8.150 nan 0.000 0.442 38 L N -0.334 120.708 121.223 -0.301 0.000 2.017 38 L HA -0.145 4.206 4.340 0.018 0.000 0.208 38 L C 2.515 179.297 176.870 -0.147 0.000 1.073 38 L CA 1.464 56.142 54.840 -0.269 0.000 0.745 38 L CB -0.746 41.103 42.059 -0.349 0.000 0.894 38 L HN 0.368 nan 8.230 nan 0.000 0.432 39 L N -0.672 120.480 121.223 -0.117 0.000 2.046 39 L HA -0.254 4.097 4.340 0.018 0.000 0.208 39 L C 2.437 179.271 176.870 -0.060 0.000 1.077 39 L CA 1.511 56.308 54.840 -0.071 0.000 0.747 39 L CB -0.644 41.383 42.059 -0.053 0.000 0.896 39 L HN 0.485 nan 8.230 nan 0.000 0.432 40 N N 0.427 119.089 118.700 -0.064 0.000 2.244 40 N HA -0.162 4.589 4.740 0.018 0.000 0.183 40 N C 1.707 177.188 175.510 -0.048 0.000 1.016 40 N CA 1.317 54.337 53.050 -0.049 0.000 0.866 40 N CB 0.186 38.646 38.487 -0.045 0.000 0.980 40 N HN 0.321 nan 8.380 nan 0.000 0.430 41 A N -0.148 122.633 122.820 -0.064 0.000 2.119 41 A HA 0.243 4.574 4.320 0.018 0.000 0.216 41 A C 1.504 179.060 177.584 -0.046 0.000 1.152 41 A CA 1.220 53.224 52.037 -0.056 0.000 0.708 41 A CB -0.423 18.534 19.000 -0.073 0.000 0.805 41 A HN 0.491 nan 8.150 nan 0.000 0.460 42 G N -1.564 107.207 108.800 -0.048 0.000 2.144 42 G HA2 -0.200 3.771 3.960 0.018 0.000 0.218 42 G HA3 -0.200 3.771 3.960 0.018 0.000 0.218 42 G C 0.369 175.246 174.900 -0.037 0.000 0.988 42 G CA 0.226 45.305 45.100 -0.036 0.000 0.659 42 G HN 0.859 nan 8.290 nan 0.000 0.522 43 I N 0.988 121.527 120.570 -0.052 0.000 3.491 43 I HA 0.432 4.613 4.170 0.018 0.000 0.332 43 I C 1.667 177.747 176.117 -0.061 0.000 1.565 43 I CA 0.406 61.677 61.300 -0.048 0.000 1.050 43 I CB -0.198 37.773 38.000 -0.048 0.000 1.348 43 I HN 0.076 nan 8.210 nan 0.000 0.506 44 G N 0.811 109.575 108.800 -0.060 0.000 2.572 44 G HA2 -0.094 3.877 3.960 0.018 0.000 0.216 44 G HA3 -0.094 3.877 3.960 0.018 0.000 0.216 44 G C 0.793 175.673 174.900 -0.035 0.000 1.133 44 G CA 0.191 45.254 45.100 -0.063 0.000 0.791 44 G HN 0.378 nan 8.290 nan 0.000 0.538 45 N N 0.383 119.069 118.700 -0.023 0.000 2.389 45 N HA 0.195 4.946 4.740 0.018 0.000 0.260 45 N C -0.201 175.306 175.510 -0.006 0.000 1.191 45 N CA 0.017 53.060 53.050 -0.012 0.000 0.885 45 N CB 1.579 40.060 38.487 -0.011 0.000 1.162 45 N HN 0.279 nan 8.380 nan 0.000 0.512 46 V N -2.493 117.418 119.914 -0.004 0.000 3.074 46 V HA 0.569 4.700 4.120 0.018 0.000 0.314 46 V C -0.308 175.795 176.094 0.015 0.000 1.117 46 V CA -1.160 61.142 62.300 0.004 0.000 1.014 46 V CB 2.281 34.106 31.823 0.003 0.000 1.057 46 V HN -0.079 nan 8.190 nan 0.000 0.438 47 N N 2.493 121.205 118.700 0.020 0.000 2.420 47 N HA 0.446 5.197 4.740 0.018 0.000 0.249 47 N C -0.720 174.812 175.510 0.037 0.000 1.033 47 N CA -0.123 52.946 53.050 0.032 0.000 0.944 47 N CB 1.353 39.856 38.487 0.027 0.000 1.113 47 N HN 0.647 nan 8.380 nan 0.000 0.502 48 L N 3.340 124.595 121.223 0.053 0.000 2.319 48 L HA 0.344 4.695 4.340 0.018 0.000 0.280 48 L C 0.211 177.115 176.870 0.056 0.000 1.099 48 L CA -0.342 54.532 54.840 0.057 0.000 0.828 48 L CB 0.737 42.845 42.059 0.082 0.000 1.150 48 L HN 0.244 nan 8.230 nan 0.000 0.442 49 I N 4.407 125.002 120.570 0.043 0.000 2.330 49 I HA 0.263 4.444 4.170 0.018 0.000 0.286 49 I C 0.436 176.575 176.117 0.037 0.000 1.025 49 I CA -0.336 60.986 61.300 0.037 0.000 1.197 49 I CB 1.132 39.150 38.000 0.030 0.000 1.358 49 I HN 0.646 nan 8.210 nan 0.000 0.467 50 R N 7.191 127.715 120.500 0.039 0.000 2.449 50 R HA 0.342 4.692 4.340 0.018 0.000 0.296 50 R C -0.263 176.053 176.300 0.026 0.000 1.047 50 R CA -0.118 56.004 56.100 0.037 0.000 1.018 50 R CB 0.462 30.784 30.300 0.037 0.000 0.962 50 R HN 0.631 nan 8.270 nan 0.000 0.428 51 I N 1.292 121.877 120.570 0.024 0.000 2.498 51 I HA 0.518 4.699 4.170 0.018 0.000 0.301 51 I C -0.247 175.880 176.117 0.017 0.000 0.984 51 I CA -0.761 60.550 61.300 0.019 0.000 1.204 51 I CB 2.089 40.099 38.000 0.017 0.000 1.362 51 I HN 0.598 nan 8.210 nan 0.000 0.471 52 S N 0.000 115.708 115.700 0.013 0.000 0.000 52 S HA 0.000 4.481 4.470 0.018 0.000 0.000 52 S CA 0.000 58.207 58.200 0.011 0.000 0.000 52 S CB 0.000 63.206 63.200 0.010 0.000 0.000 52 S HN 0.000 nan 8.310 nan 0.000 0.000