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 1g3j_1_B DATA FIRST_RESID 2 DATA SEQUENCE PQLNSGGGDE LGANDELIRF KDEGEQEEXX XXXXXXXXDL ADVKSSLVNE DATA SEQUENCE S 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 Q N 0.225 120.023 119.800 -0.004 0.000 2.215 3 Q HA 0.778 5.118 4.340 0.000 0.000 0.256 3 Q C 0.124 176.122 176.000 -0.005 0.000 0.972 3 Q CA -0.527 55.273 55.803 -0.004 0.000 0.889 3 Q CB 1.418 30.154 28.738 -0.004 0.000 1.281 3 Q HN 1.066 nan 8.270 nan 0.000 0.456 4 L N 1.847 123.067 121.223 -0.005 0.000 2.410 4 L HA 0.320 4.660 4.340 0.000 0.000 0.273 4 L C 1.615 178.481 176.870 -0.007 0.000 1.144 4 L CA 1.588 56.425 54.840 -0.006 0.000 0.863 4 L CB 0.144 42.200 42.059 -0.006 0.000 1.140 4 L HN 1.008 nan 8.230 nan 0.000 0.463 5 N N 2.865 121.560 118.700 -0.008 0.000 2.289 5 N HA 0.134 4.874 4.740 0.000 0.000 0.184 5 N C 0.731 176.234 175.510 -0.011 0.000 1.016 5 N CA 1.620 54.665 53.050 -0.009 0.000 0.872 5 N CB -0.306 38.175 38.487 -0.010 0.000 0.973 5 N HN 0.969 nan 8.380 nan 0.000 0.433 6 S N -3.536 112.157 115.700 -0.011 0.000 2.688 6 S HA 0.749 5.219 4.470 0.000 0.000 0.275 6 S C 1.032 175.625 174.600 -0.012 0.000 1.175 6 S CA -0.006 58.186 58.200 -0.013 0.000 0.818 6 S CB 0.538 63.728 63.200 -0.018 0.000 1.157 6 S HN 1.802 nan 8.310 nan 0.000 0.482 7 G N -0.226 108.567 108.800 -0.012 0.000 2.556 7 G HA2 0.450 4.410 3.960 0.000 0.000 0.283 7 G HA3 0.450 4.410 3.960 0.000 0.000 0.283 7 G C 1.360 176.256 174.900 -0.008 0.000 1.177 7 G CA 1.420 46.514 45.100 -0.010 0.000 0.978 7 G HN 3.029 nan 8.290 nan 0.000 0.554 8 G N -2.002 106.795 108.800 -0.006 0.000 2.741 8 G HA2 0.523 4.483 3.960 0.000 0.000 0.222 8 G HA3 0.523 4.483 3.960 0.000 0.000 0.222 8 G C 1.060 175.958 174.900 -0.004 0.000 1.364 8 G CA 0.708 45.805 45.100 -0.005 0.000 0.866 8 G HN 3.168 nan 8.290 nan 0.000 0.555 9 G N -1.470 107.328 108.800 -0.003 0.000 2.327 9 G HA2 0.757 4.717 3.960 0.000 0.000 0.291 9 G HA3 0.757 4.717 3.960 0.000 0.000 0.291 9 G C -0.983 173.916 174.900 -0.002 0.000 1.290 9 G CA 0.755 45.854 45.100 -0.002 0.000 0.857 9 G HN 2.250 nan 8.290 nan 0.000 0.520 10 D N -2.294 118.106 120.400 -0.001 0.000 3.236 10 D HA 0.486 5.126 4.640 0.000 0.000 0.325 10 D C 0.761 177.061 176.300 -0.000 0.000 1.352 10 D CA -0.392 53.607 54.000 -0.001 0.000 0.979 10 D CB 0.177 40.977 40.800 -0.001 0.000 1.410 10 D HN 0.358 nan 8.370 nan 0.000 0.588 11 E N -0.937 119.263 120.200 -0.000 0.000 2.401 11 E HA 0.079 4.429 4.350 0.000 0.000 0.199 11 E C 1.144 177.744 176.600 0.000 0.000 1.023 11 E CA 0.779 57.179 56.400 0.000 0.000 0.859 11 E CB -0.244 29.456 29.700 0.000 0.000 0.780 11 E HN 0.436 nan 8.360 nan 0.000 0.523 12 L N -1.261 119.962 121.223 0.000 0.000 2.628 12 L HA 0.338 4.678 4.340 0.000 0.000 0.229 12 L C 0.900 177.771 176.870 0.001 0.000 1.137 12 L CA 0.025 54.865 54.840 0.001 0.000 0.909 12 L CB -0.282 41.778 42.059 0.001 0.000 1.137 12 L HN 0.177 nan 8.230 nan 0.000 0.470 13 G N 0.091 108.891 108.800 0.001 0.000 2.434 13 G HA2 0.059 4.019 3.960 0.000 0.000 0.671 13 G HA3 0.059 4.019 3.960 0.000 0.000 0.671 13 G C -0.473 174.427 174.900 0.000 0.000 1.280 13 G CA -0.575 44.526 45.100 0.001 0.000 0.975 13 G HN 0.228 nan 8.290 nan 0.000 0.510 14 A N 0.011 122.831 122.820 0.000 0.000 2.466 14 A HA 0.552 4.872 4.320 0.000 0.000 0.238 14 A C 0.668 178.251 177.584 -0.001 0.000 1.074 14 A CA 0.175 52.212 52.037 -0.001 0.000 0.774 14 A CB 0.057 19.057 19.000 -0.001 0.000 1.015 14 A HN 0.877 nan 8.150 nan 0.000 0.498 15 N N 1.514 120.213 118.700 -0.002 0.000 2.520 15 N HA 0.178 4.918 4.740 0.000 0.000 0.273 15 N C -0.629 174.879 175.510 -0.002 0.000 1.155 15 N CA -0.134 52.915 53.050 -0.002 0.000 0.967 15 N CB 0.618 39.103 38.487 -0.004 0.000 1.092 15 N HN 0.536 nan 8.380 nan 0.000 0.457 16 D N 1.508 121.907 120.400 -0.001 0.000 2.382 16 D HA 0.152 4.792 4.640 0.000 0.000 0.240 16 D C 0.083 176.382 176.300 -0.003 0.000 1.146 16 D CA 0.650 54.651 54.000 0.001 0.000 0.897 16 D CB 0.842 41.644 40.800 0.004 0.000 1.197 16 D HN 0.410 nan 8.370 nan 0.000 0.432 17 E N 0.182 120.379 120.200 -0.005 0.000 2.343 17 E HA 0.357 4.707 4.350 0.000 0.000 0.278 17 E C -0.710 175.880 176.600 -0.016 0.000 0.910 17 E CA -0.703 55.690 56.400 -0.013 0.000 0.757 17 E CB 1.910 31.598 29.700 -0.021 0.000 1.218 17 E HN 0.183 nan 8.360 nan 0.000 0.435 18 L N 2.802 124.010 121.223 -0.024 0.000 2.350 18 L HA 0.443 4.783 4.340 0.000 0.000 0.275 18 L C -0.195 176.624 176.870 -0.085 0.000 1.099 18 L CA -0.465 54.357 54.840 -0.030 0.000 0.808 18 L CB 0.574 42.621 42.059 -0.020 0.000 1.149 18 L HN 0.389 nan 8.230 nan 0.000 0.442 19 I N 3.976 124.466 120.570 -0.133 0.000 2.307 19 I HA 0.227 4.397 4.170 0.000 0.000 0.289 19 I C -0.171 175.670 176.117 -0.460 0.000 1.021 19 I CA -0.807 60.281 61.300 -0.354 0.000 1.224 19 I CB 0.871 38.562 38.000 -0.516 0.000 1.376 19 I HN 0.468 nan 8.210 nan 0.000 0.470 20 R N 6.956 127.243 120.500 -0.355 0.000 2.351 20 R HA 0.264 4.604 4.340 0.000 0.000 0.321 20 R C -1.005 175.132 176.300 -0.273 0.000 1.182 20 R CA -0.003 55.964 56.100 -0.222 0.000 1.011 20 R CB -0.818 29.409 30.300 -0.122 0.000 1.048 20 R HN 0.344 nan 8.270 nan 0.000 0.490 21 F N 1.316 121.266 119.950 -0.000 0.000 2.408 21 F HA 0.405 4.932 4.527 -0.000 0.000 0.344 21 F C 1.279 177.079 175.800 -0.000 0.000 1.112 21 F CA -0.145 57.855 58.000 -0.000 0.000 1.096 21 F CB 1.396 40.396 39.000 -0.000 0.000 1.129 21 F HN 0.426 nan 8.300 nan 0.000 0.486 22 K N 1.853 122.365 120.400 0.188 0.000 3.394 22 K HA 0.218 4.538 4.320 0.000 0.000 0.166 22 K C -1.316 175.334 176.600 0.083 0.000 1.063 22 K CA -0.632 55.717 56.287 0.104 0.000 0.764 22 K CB 0.103 32.638 32.500 0.058 0.000 0.870 22 K HN 0.584 nan 8.250 nan 0.000 0.556 23 D N 0.785 121.239 120.400 0.092 0.000 2.396 23 D HA 0.156 4.796 4.640 0.000 0.000 0.225 23 D C 0.841 177.161 176.300 0.034 0.000 1.121 23 D CA -0.237 53.799 54.000 0.060 0.000 0.853 23 D CB 1.567 42.405 40.800 0.063 0.000 1.043 23 D HN 0.526 nan 8.370 nan 0.000 0.500 24 E N 2.750 122.967 120.200 0.027 0.000 2.075 24 E HA 0.078 4.428 4.350 0.000 0.000 0.190 24 E C 0.794 177.402 176.600 0.013 0.000 0.969 24 E CA 0.431 56.842 56.400 0.017 0.000 0.815 24 E CB -0.182 29.528 29.700 0.016 0.000 0.776 24 E HN 0.633 nan 8.360 nan 0.000 0.457 25 G N 2.104 110.913 108.800 0.014 0.000 2.838 25 G HA2 -0.287 3.673 3.960 0.000 0.000 0.339 25 G HA3 -0.287 3.673 3.960 0.000 0.000 0.339 25 G C -0.637 174.267 174.900 0.007 0.000 0.122 25 G CA 0.877 45.984 45.100 0.011 0.000 1.244 25 G HN 0.506 nan 8.290 nan 0.000 0.533 26 E N -0.657 119.546 120.200 0.006 0.000 7.284 26 E HA -0.129 4.221 4.350 0.000 0.000 0.335 26 E C 0.004 176.605 176.600 0.003 0.000 0.856 26 E CA 1.046 57.448 56.400 0.004 0.000 1.267 26 E CB -0.061 29.640 29.700 0.002 0.000 0.931 26 E HN 0.742 nan 8.360 nan 0.000 0.275 27 Q N 3.107 122.909 119.800 0.002 0.000 2.339 27 Q HA 0.174 4.514 4.340 0.000 0.000 0.268 27 Q C -0.766 175.235 176.000 0.001 0.000 1.027 27 Q CA -0.464 55.340 55.803 0.002 0.000 0.759 27 Q CB 1.032 29.771 28.738 0.002 0.000 1.244 27 Q HN 0.544 nan 8.270 nan 0.000 0.464 28 E N 2.969 123.169 120.200 0.001 0.000 2.214 28 E HA -0.037 4.313 4.350 0.000 0.000 0.291 28 E C -0.360 176.240 176.600 0.000 0.000 1.137 28 E CA 0.342 56.742 56.400 0.000 0.000 1.175 28 E CB 0.258 29.957 29.700 -0.000 0.000 1.071 28 E HN 0.441 nan 8.360 nan 0.000 0.467 41 L N 0.781 122.003 121.223 -0.001 0.000 2.607 41 L HA 0.258 4.598 4.340 0.000 0.000 0.228 41 L C 2.542 179.411 176.870 -0.001 0.000 1.123 41 L CA 0.403 55.242 54.840 -0.001 0.000 0.890 41 L CB 0.153 42.212 42.059 -0.001 0.000 1.103 41 L HN 0.420 nan 8.230 nan 0.000 0.468 42 A N 0.992 123.811 122.820 -0.001 0.000 1.873 42 A HA -0.283 4.037 4.320 0.000 0.000 0.218 42 A C 1.798 179.381 177.584 -0.001 0.000 1.193 42 A CA 2.485 54.522 52.037 -0.001 0.000 0.629 42 A CB -0.552 18.447 19.000 -0.001 0.000 0.826 42 A HN 0.352 nan 8.150 nan 0.000 0.447 43 D N -0.866 119.534 120.400 -0.001 0.000 2.144 43 D HA -0.059 4.581 4.640 0.000 0.000 0.200 43 D C 1.886 178.185 176.300 -0.001 0.000 0.978 43 D CA 1.205 55.204 54.000 -0.001 0.000 0.833 43 D CB -0.105 40.694 40.800 -0.001 0.000 0.961 43 D HN 0.210 nan 8.370 nan 0.000 0.470 44 V N 0.584 120.497 119.914 -0.001 0.000 2.343 44 V HA -0.252 3.868 4.120 0.000 0.000 0.247 44 V C 2.089 178.182 176.094 -0.001 0.000 1.051 44 V CA 1.594 63.894 62.300 -0.001 0.000 1.036 44 V CB -0.352 31.471 31.823 -0.001 0.000 0.654 44 V HN 0.156 nan 8.190 nan 0.000 0.451 45 K N 0.953 121.353 120.400 -0.001 0.000 2.001 45 K HA -0.136 4.184 4.320 0.000 0.000 0.208 45 K C 2.482 179.082 176.600 -0.001 0.000 1.048 45 K CA 1.746 58.033 56.287 -0.001 0.000 0.932 45 K CB -0.445 32.054 32.500 -0.000 0.000 0.715 45 K HN 0.607 nan 8.250 nan 0.000 0.437 46 S N 0.413 116.113 115.700 -0.001 0.000 2.382 46 S HA -0.177 4.293 4.470 0.000 0.000 0.228 46 S C 2.207 176.806 174.600 -0.001 0.000 1.027 46 S CA 1.636 59.836 58.200 -0.000 0.000 0.991 46 S CB -0.425 62.775 63.200 -0.000 0.000 0.823 46 S HN 0.235 nan 8.310 nan 0.000 0.469 47 S N 1.221 116.920 115.700 -0.001 0.000 2.368 47 S HA -0.041 4.429 4.470 0.000 0.000 0.225 47 S C 1.816 176.416 174.600 -0.001 0.000 1.030 47 S CA 1.134 59.334 58.200 -0.001 0.000 0.999 47 S CB -0.671 62.528 63.200 -0.001 0.000 0.844 47 S HN 0.468 nan 8.310 nan 0.000 0.459 48 L N 2.196 123.419 121.223 -0.001 0.000 2.056 48 L HA 0.031 4.371 4.340 0.000 0.000 0.207 48 L C 2.408 179.278 176.870 -0.000 0.000 1.078 48 L CA 2.085 56.925 54.840 -0.001 0.000 0.749 48 L CB -0.637 41.422 42.059 -0.001 0.000 0.901 48 L HN 0.411 nan 8.230 nan 0.000 0.433 49 V N -3.022 116.892 119.914 -0.000 0.000 2.871 49 V HA 0.095 4.215 4.120 0.000 0.000 0.256 49 V C 1.547 177.641 176.094 -0.000 0.000 1.082 49 V CA 1.121 63.421 62.300 -0.000 0.000 1.105 49 V CB -2.406 29.417 31.823 -0.000 0.000 0.713 49 V HN 0.564 nan 8.190 nan 0.000 0.473 50 N N 0.129 118.828 118.700 -0.000 0.000 3.243 50 N HA 0.544 5.284 4.740 0.000 0.000 0.310 50 N C 0.647 176.157 175.510 -0.000 0.000 1.313 50 N CA 0.917 53.967 53.050 -0.000 0.000 1.204 50 N CB -0.762 37.725 38.487 -0.000 0.000 1.483 50 N HN 1.059 nan 8.380 nan 0.000 0.553 51 E N -2.321 117.879 120.200 -0.000 0.000 2.422 51 E HA 0.553 4.903 4.350 0.000 0.000 0.146 51 E C 0.322 176.922 176.600 -0.000 0.000 0.861 51 E CA 0.765 57.165 56.400 -0.000 0.000 1.354 51 E CB -0.829 28.871 29.700 -0.000 0.000 1.294 51 E HN 1.397 nan 8.360 nan 0.000 0.586 52 S N 0.000 115.700 115.700 -0.000 0.000 2.498 52 S HA 0.000 4.470 4.470 0.000 0.000 0.327 52 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 52 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517