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 1vdf_1_E DATA FIRST_RESID 27 DATA SEQUENCE MDLAPQMLRE LQETNAALQD VRELLRQQVK EITFLKNTVM ECDACG 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.300 176.300 -0.000 0.000 1.140 27 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 27 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 28 D N 2.331 122.731 120.400 -0.000 0.000 2.341 28 D HA 0.093 4.733 4.640 -0.000 0.000 0.235 28 D C 0.293 176.593 176.300 -0.000 0.000 1.265 28 D CA 0.399 54.399 54.000 -0.000 0.000 0.888 28 D CB 0.701 41.501 40.800 -0.000 0.000 1.192 28 D HN 0.223 nan 8.370 nan 0.000 0.462 29 L N 1.929 123.152 121.223 -0.000 0.000 2.928 29 L HA 0.218 4.558 4.340 -0.000 0.000 0.246 29 L C 1.764 178.634 176.870 -0.000 0.000 1.239 29 L CA -0.110 54.730 54.840 -0.000 0.000 1.035 29 L CB -0.944 41.115 42.059 -0.000 0.000 1.360 29 L HN 0.382 nan 8.230 nan 0.000 0.529 30 A N 1.514 124.334 122.820 -0.000 0.000 1.892 30 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 30 A C -0.063 177.521 177.584 -0.000 0.000 1.188 30 A CA 1.708 53.745 52.037 -0.000 0.000 0.631 30 A CB -1.415 17.585 19.000 -0.000 0.000 0.822 30 A HN 0.300 nan 8.150 nan 0.000 0.447 31 P HA -0.195 nan 4.420 nan 0.000 0.215 31 P C 1.380 178.680 177.300 -0.000 0.000 1.153 31 P CA 1.596 64.696 63.100 -0.000 0.000 0.853 31 P CB -0.204 31.496 31.700 -0.000 0.000 0.788 32 Q N -0.900 118.900 119.800 -0.000 0.000 2.123 32 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 32 Q C 2.127 178.127 176.000 -0.000 0.000 0.966 32 Q CA 1.315 57.118 55.803 -0.000 0.000 0.845 32 Q CB -1.208 27.530 28.738 -0.000 0.000 0.907 32 Q HN 0.358 nan 8.270 nan 0.000 0.439 33 M N 0.406 120.005 119.600 -0.000 0.000 2.229 33 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 33 M C 2.247 178.547 176.300 -0.000 0.000 1.063 33 M CA 0.953 56.253 55.300 -0.000 0.000 1.114 33 M CB -0.160 32.440 32.600 -0.000 0.000 1.387 33 M HN 0.147 nan 8.290 nan 0.000 0.420 34 L N 0.090 121.313 121.223 -0.000 0.000 2.027 34 L HA -0.225 4.115 4.340 -0.000 0.000 0.206 34 L C 2.672 179.542 176.870 -0.000 0.000 1.074 34 L CA 1.581 56.421 54.840 -0.000 0.000 0.745 34 L CB -0.377 41.682 42.059 -0.000 0.000 0.898 34 L HN 0.237 nan 8.230 nan 0.000 0.433 35 R N 0.574 121.074 120.500 -0.000 0.000 2.096 35 R HA -0.227 4.113 4.340 -0.000 0.000 0.240 35 R C 2.052 178.352 176.300 -0.000 0.000 1.139 35 R CA 1.887 57.987 56.100 -0.000 0.000 0.952 35 R CB -0.570 29.730 30.300 0.000 0.000 0.854 35 R HN 0.350 nan 8.270 nan 0.000 0.436 36 E N 0.199 120.399 120.200 -0.000 0.000 2.085 36 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 36 E C 1.922 178.521 176.600 -0.000 0.000 0.994 36 E CA 0.992 57.392 56.400 -0.000 0.000 0.801 36 E CB -0.360 29.340 29.700 -0.000 0.000 0.743 36 E HN 0.229 nan 8.360 nan 0.000 0.453 37 L N 1.279 122.502 121.223 -0.000 0.000 2.046 37 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 37 L C 2.362 179.232 176.870 -0.000 0.000 1.077 37 L CA 1.618 56.458 54.840 -0.000 0.000 0.747 37 L CB -1.002 41.057 42.059 -0.000 0.000 0.896 37 L HN 0.156 nan 8.230 nan 0.000 0.432 38 Q N -0.939 118.861 119.800 -0.000 0.000 2.084 38 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 38 Q C 2.113 178.113 176.000 -0.000 0.000 0.978 38 Q CA 1.554 57.357 55.803 -0.000 0.000 0.844 38 Q CB -0.086 28.652 28.738 -0.000 0.000 0.898 38 Q HN 0.554 nan 8.270 nan 0.000 0.426 39 E N -0.239 119.961 120.200 -0.000 0.000 2.077 39 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 39 E C 2.018 178.618 176.600 -0.000 0.000 0.989 39 E CA 1.448 57.848 56.400 0.000 0.000 0.800 39 E CB 0.023 29.723 29.700 0.000 0.000 0.746 39 E HN 0.304 nan 8.360 nan 0.000 0.452 40 T N 1.318 115.872 114.554 -0.000 0.000 2.684 40 T HA -0.133 4.216 4.350 -0.000 0.000 0.267 40 T C 1.626 176.325 174.700 -0.001 0.000 1.036 40 T CA 1.160 63.260 62.100 -0.000 0.000 1.148 40 T CB -0.232 68.636 68.868 -0.001 0.000 0.863 40 T HN 0.091 nan 8.240 nan 0.000 0.436 41 N N 1.236 119.935 118.700 -0.001 0.000 2.166 41 N HA -0.019 4.721 4.740 -0.000 0.000 0.186 41 N C 2.072 177.582 175.510 -0.000 0.000 1.019 41 N CA 1.292 54.341 53.050 -0.001 0.000 0.856 41 N CB -0.534 37.952 38.487 -0.001 0.000 0.993 41 N HN 0.434 nan 8.380 nan 0.000 0.426 42 A N 0.877 123.697 122.820 -0.000 0.000 1.902 42 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 42 A C 2.378 179.962 177.584 0.000 0.000 1.181 42 A CA 1.934 53.971 52.037 0.000 0.000 0.623 42 A CB -0.842 18.158 19.000 0.000 0.000 0.818 42 A HN 0.317 nan 8.150 nan 0.000 0.443 43 A N -0.567 122.253 122.820 -0.000 0.000 1.858 43 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 43 A C 2.020 179.604 177.584 -0.000 0.000 1.190 43 A CA 1.736 53.773 52.037 -0.000 0.000 0.617 43 A CB -0.646 18.354 19.000 -0.000 0.000 0.827 43 A HN 0.409 nan 8.150 nan 0.000 0.443 44 L N 0.046 121.269 121.223 -0.001 0.000 2.127 44 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 44 L C 2.576 179.445 176.870 -0.002 0.000 1.089 44 L CA 1.815 56.654 54.840 -0.001 0.000 0.757 44 L CB -1.177 40.880 42.059 -0.002 0.000 0.899 44 L HN 0.496 nan 8.230 nan 0.000 0.434 45 Q N -1.068 118.731 119.800 -0.001 0.000 2.172 45 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 45 Q C 1.678 177.678 176.000 -0.001 0.000 0.964 45 Q CA 1.462 57.265 55.803 -0.001 0.000 0.855 45 Q CB 0.073 28.811 28.738 -0.000 0.000 0.918 45 Q HN 0.510 nan 8.270 nan 0.000 0.444 46 D N -0.237 120.163 120.400 -0.000 0.000 2.123 46 D HA -0.097 4.542 4.640 -0.000 0.000 0.200 46 D C 1.947 178.247 176.300 -0.000 0.000 0.976 46 D CA 0.574 54.574 54.000 0.000 0.000 0.831 46 D CB 0.035 40.835 40.800 0.001 0.000 0.974 46 D HN -0.035 nan 8.370 nan 0.000 0.469 47 V N 1.087 121.000 119.914 -0.001 0.000 2.287 47 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 47 V C 2.541 178.633 176.094 -0.003 0.000 1.053 47 V CA 1.718 64.017 62.300 -0.002 0.000 1.027 47 V CB -0.487 31.334 31.823 -0.002 0.000 0.646 47 V HN 0.229 nan 8.190 nan 0.000 0.447 48 R N 0.022 120.520 120.500 -0.004 0.000 2.091 48 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 48 R C 2.149 178.446 176.300 -0.005 0.000 1.136 48 R CA 1.864 57.961 56.100 -0.005 0.000 0.959 48 R CB -0.277 30.020 30.300 -0.005 0.000 0.856 48 R HN 0.420 nan 8.270 nan 0.000 0.437 49 E N 0.941 121.139 120.200 -0.003 0.000 2.106 49 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 49 E C 2.112 178.711 176.600 -0.001 0.000 0.984 49 E CA 0.821 57.220 56.400 -0.002 0.000 0.806 49 E CB -0.276 29.425 29.700 0.001 0.000 0.750 49 E HN 0.375 nan 8.360 nan 0.000 0.458 50 L N -0.073 121.149 121.223 -0.001 0.000 2.056 50 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 50 L C 2.457 179.325 176.870 -0.004 0.000 1.078 50 L CA 0.790 55.629 54.840 -0.000 0.000 0.749 50 L CB -0.313 41.746 42.059 0.000 0.000 0.901 50 L HN 0.128 nan 8.230 nan 0.000 0.433 51 L N -0.745 120.474 121.223 -0.007 0.000 2.093 51 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 51 L C 2.787 179.645 176.870 -0.019 0.000 1.085 51 L CA 0.994 55.826 54.840 -0.012 0.000 0.755 51 L CB -0.327 41.725 42.059 -0.012 0.000 0.904 51 L HN 0.225 nan 8.230 nan 0.000 0.435 52 R N -0.472 120.018 120.500 -0.018 0.000 2.073 52 R HA -0.173 4.166 4.340 -0.000 0.000 0.234 52 R C 2.431 178.713 176.300 -0.029 0.000 1.134 52 R CA 1.266 57.351 56.100 -0.024 0.000 0.952 52 R CB -0.005 30.285 30.300 -0.016 0.000 0.850 52 R HN 0.253 nan 8.270 nan 0.000 0.433 53 Q N 0.114 119.905 119.800 -0.015 0.000 2.119 53 Q HA -0.196 4.144 4.340 -0.000 0.000 0.201 53 Q C 1.951 177.942 176.000 -0.015 0.000 0.972 53 Q CA 1.509 57.308 55.803 -0.007 0.000 0.847 53 Q CB -0.185 28.560 28.738 0.011 0.000 0.903 53 Q HN 0.518 nan 8.270 nan 0.000 0.433 54 Q N 0.099 119.889 119.800 -0.016 0.000 2.061 54 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 54 Q C 2.059 178.034 176.000 -0.041 0.000 0.984 54 Q CA 1.675 57.468 55.803 -0.017 0.000 0.846 54 Q CB 0.173 28.903 28.738 -0.013 0.000 0.902 54 Q HN 0.198 nan 8.270 nan 0.000 0.421 55 V N 0.984 120.864 119.914 -0.056 0.000 2.392 55 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 55 V C 2.200 178.203 176.094 -0.151 0.000 1.059 55 V CA 2.017 64.267 62.300 -0.084 0.000 1.051 55 V CB -0.554 31.223 31.823 -0.076 0.000 0.658 55 V HN 0.319 nan 8.190 nan 0.000 0.455 56 K N -0.257 120.036 120.400 -0.178 0.000 2.032 56 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 56 K C 2.313 178.649 176.600 -0.440 0.000 1.048 56 K CA 1.627 57.694 56.287 -0.366 0.000 0.927 56 K CB -0.167 32.188 32.500 -0.241 0.000 0.712 56 K HN 0.458 nan 8.250 nan 0.000 0.441 57 E N 0.581 120.712 120.200 -0.114 0.000 2.077 57 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 57 E C 2.088 178.697 176.600 0.016 0.000 0.989 57 E CA 1.035 57.469 56.400 0.057 0.000 0.800 57 E CB -0.176 29.573 29.700 0.081 0.000 0.746 57 E HN 0.377 nan 8.360 nan 0.000 0.452 58 I N 1.107 121.651 120.570 -0.043 0.000 2.286 58 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 58 I C 2.248 178.336 176.117 -0.048 0.000 1.115 58 I CA 1.187 62.469 61.300 -0.030 0.000 1.392 58 I CB -0.231 37.748 38.000 -0.036 0.000 1.065 58 I HN 0.047 nan 8.210 nan 0.000 0.418 59 T N 0.533 115.000 114.554 -0.145 0.000 2.867 59 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 59 T C 1.564 176.218 174.700 -0.077 0.000 1.057 59 T CA 1.171 63.171 62.100 -0.166 0.000 1.136 59 T CB -0.206 68.485 68.868 -0.295 0.000 0.874 59 T HN 0.104 nan 8.240 nan 0.000 0.466 60 F N 0.930 120.880 119.950 -0.000 0.000 2.206 60 F HA 0.147 4.674 4.527 -0.000 0.000 0.298 60 F C 2.006 177.806 175.800 -0.000 0.000 1.090 60 F CA -0.320 57.680 58.000 -0.000 0.000 1.323 60 F CB -1.098 37.902 39.000 -0.000 0.000 1.028 60 F HN 0.081 nan 8.300 nan 0.000 0.492 61 L N 0.736 122.065 121.223 0.176 0.000 2.017 61 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 61 L C 2.356 179.268 176.870 0.069 0.000 1.073 61 L CA 1.898 56.797 54.840 0.099 0.000 0.745 61 L CB -1.032 41.066 42.059 0.065 0.000 0.894 61 L HN 0.087 nan 8.230 nan 0.000 0.432 62 K N -0.574 119.858 120.400 0.052 0.000 2.020 62 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 62 K C 1.916 178.542 176.600 0.044 0.000 1.050 62 K CA 1.931 58.238 56.287 0.034 0.000 0.929 62 K CB -0.157 32.351 32.500 0.013 0.000 0.714 62 K HN 0.400 nan 8.250 nan 0.000 0.443 63 N N 0.136 118.876 118.700 0.068 0.000 2.166 63 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 63 N C 1.674 177.219 175.510 0.058 0.000 1.019 63 N CA 1.650 54.743 53.050 0.071 0.000 0.856 63 N CB -0.687 37.869 38.487 0.115 0.000 0.993 63 N HN 0.235 nan 8.380 nan 0.000 0.426 64 T N 0.741 115.334 114.554 0.065 0.000 2.674 64 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 64 T C 2.127 176.845 174.700 0.030 0.000 1.039 64 T CA 1.180 63.306 62.100 0.043 0.000 1.150 64 T CB -0.442 68.453 68.868 0.044 0.000 0.864 64 T HN -0.036 nan 8.240 nan 0.000 0.427 65 V N 1.629 121.561 119.914 0.031 0.000 2.287 65 V HA -0.234 3.885 4.120 -0.000 0.000 0.248 65 V C 2.494 178.599 176.094 0.019 0.000 1.053 65 V CA 1.826 64.139 62.300 0.022 0.000 1.027 65 V CB -0.695 31.140 31.823 0.020 0.000 0.646 65 V HN 0.484 nan 8.190 nan 0.000 0.447 66 M N -0.618 118.995 119.600 0.021 0.000 2.267 66 M HA -0.149 4.330 4.480 -0.000 0.000 0.263 66 M C 1.698 178.007 176.300 0.016 0.000 1.063 66 M CA 1.444 56.755 55.300 0.017 0.000 1.090 66 M CB -0.247 32.364 32.600 0.019 0.000 1.392 66 M HN 0.288 nan 8.290 nan 0.000 0.422 67 E N -0.666 119.545 120.200 0.017 0.000 2.463 67 E HA 0.068 4.417 4.350 -0.000 0.000 0.193 67 E C -0.181 176.425 176.600 0.010 0.000 1.041 67 E CA 0.047 56.455 56.400 0.014 0.000 0.879 67 E CB -0.151 29.558 29.700 0.015 0.000 0.997 67 E HN 0.349 nan 8.360 nan 0.000 0.478 68 C N 2.305 121.611 119.300 0.011 0.000 2.520 68 C HA 0.060 4.520 4.460 -0.000 0.000 0.369 68 C C 1.319 176.313 174.990 0.006 0.000 1.244 68 C CA -0.661 58.362 59.018 0.008 0.000 1.677 68 C CB -1.158 26.588 27.740 0.009 0.000 2.324 68 C HN 0.305 nan 8.230 nan 0.000 0.557 69 D N 3.622 124.024 120.400 0.005 0.000 2.170 69 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 69 D C 2.071 178.373 176.300 0.004 0.000 1.004 69 D CA 2.146 56.148 54.000 0.004 0.000 0.860 69 D CB -0.016 40.785 40.800 0.003 0.000 0.931 69 D HN 0.795 nan 8.370 nan 0.000 0.448 70 A N -0.429 122.393 122.820 0.004 0.000 2.216 70 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 70 A C 1.866 179.452 177.584 0.004 0.000 1.160 70 A CA 0.682 52.721 52.037 0.003 0.000 0.725 70 A CB -0.444 18.558 19.000 0.003 0.000 0.784 70 A HN 0.403 nan 8.150 nan 0.000 0.472 71 C N -1.614 117.689 119.300 0.005 0.000 2.673 71 C HA 0.544 5.004 4.460 -0.000 0.000 0.264 71 C C 1.426 176.419 174.990 0.005 0.000 1.304 71 C CA 0.302 59.323 59.018 0.005 0.000 1.727 71 C CB -1.075 26.668 27.740 0.006 0.000 1.932 71 C HN 0.866 nan 8.230 nan 0.000 0.563 72 G N 0.000 108.803 108.800 0.004 0.000 5.446 72 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 72 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 72 G CA 0.000 45.102 45.100 0.004 0.000 0.502 72 G HN 0.000 nan 8.290 nan 0.000 0.925