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 2wq2_1_A DATA FIRST_RESID 2 DATA SEQUENCE MKQLEDKIEE NTSKIYHNTN EIARNTKLVG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.300 176.300 -0.000 0.000 1.140 2 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 2 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 3 K N 0.968 121.367 120.400 -0.001 0.000 2.062 3 K HA 0.029 4.348 4.320 -0.002 0.000 0.205 3 K C 1.958 178.558 176.600 -0.000 0.000 1.051 3 K CA 1.926 58.212 56.287 -0.001 0.000 0.941 3 K CB -0.146 32.353 32.500 -0.001 0.000 0.719 3 K HN 0.842 nan 8.250 nan 0.000 0.440 4 Q N 0.540 120.340 119.800 0.000 0.000 2.119 4 Q HA -0.021 4.318 4.340 -0.002 0.000 0.201 4 Q C 2.267 178.268 176.000 0.002 0.000 0.972 4 Q CA 0.854 56.657 55.803 0.001 0.000 0.847 4 Q CB -0.037 28.702 28.738 0.001 0.000 0.903 4 Q HN 0.231 nan 8.270 nan 0.000 0.433 5 L N 0.494 121.718 121.223 0.001 0.000 2.056 5 L HA -0.194 4.144 4.340 -0.002 0.000 0.207 5 L C 2.148 179.019 176.870 0.002 0.000 1.078 5 L CA 1.215 56.056 54.840 0.002 0.000 0.749 5 L CB -0.345 41.715 42.059 0.002 0.000 0.901 5 L HN 0.276 nan 8.230 nan 0.000 0.433 6 E N -0.035 120.165 120.200 0.000 0.000 2.118 6 E HA -0.288 4.061 4.350 -0.002 0.000 0.195 6 E C 1.683 178.283 176.600 -0.001 0.000 0.992 6 E CA 1.629 58.029 56.400 -0.001 0.000 0.804 6 E CB -0.069 29.629 29.700 -0.002 0.000 0.741 6 E HN 0.431 nan 8.360 nan 0.000 0.458 7 D N 0.581 120.982 120.400 0.000 0.000 2.123 7 D HA -0.156 4.483 4.640 -0.002 0.000 0.196 7 D C 1.700 178.002 176.300 0.004 0.000 0.992 7 D CA 1.285 55.285 54.000 0.001 0.000 0.833 7 D CB 0.178 40.980 40.800 0.002 0.000 0.954 7 D HN -0.016 nan 8.370 nan 0.000 0.455 8 K N -0.297 120.106 120.400 0.005 0.000 2.057 8 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 8 K C 2.255 178.860 176.600 0.009 0.000 1.050 8 K CA 0.872 57.163 56.287 0.008 0.000 0.935 8 K CB -0.071 32.433 32.500 0.007 0.000 0.715 8 K HN 0.268 nan 8.250 nan 0.000 0.439 9 I N 0.970 121.544 120.570 0.006 0.000 2.226 9 I HA -0.257 3.911 4.170 -0.002 0.000 0.245 9 I C 2.480 178.601 176.117 0.006 0.000 1.100 9 I CA 1.146 62.449 61.300 0.006 0.000 1.374 9 I CB -0.148 37.854 38.000 0.003 0.000 1.057 9 I HN 0.155 nan 8.210 nan 0.000 0.413 10 E N 1.365 121.567 120.200 0.002 0.000 2.106 10 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 10 E C 1.924 178.528 176.600 0.006 0.000 0.984 10 E CA 1.448 57.847 56.400 -0.002 0.000 0.806 10 E CB -0.074 29.622 29.700 -0.008 0.000 0.750 10 E HN 0.428 nan 8.360 nan 0.000 0.458 11 E N -0.208 120.000 120.200 0.014 0.000 2.077 11 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 11 E C 1.838 178.459 176.600 0.035 0.000 0.989 11 E CA 1.113 57.529 56.400 0.026 0.000 0.800 11 E CB -0.132 29.582 29.700 0.024 0.000 0.746 11 E HN 0.256 nan 8.360 nan 0.000 0.452 12 N N 0.108 118.825 118.700 0.028 0.000 2.142 12 N HA -0.098 4.641 4.740 -0.002 0.000 0.186 12 N C 1.836 177.367 175.510 0.035 0.000 1.023 12 N CA 1.345 54.414 53.050 0.031 0.000 0.852 12 N CB -0.587 37.914 38.487 0.023 0.000 0.998 12 N HN 0.078 nan 8.380 nan 0.000 0.424 13 T N 0.327 114.896 114.554 0.025 0.000 2.720 13 T HA -0.072 4.277 4.350 -0.002 0.000 0.268 13 T C 2.109 176.830 174.700 0.036 0.000 1.037 13 T CA 1.348 63.462 62.100 0.024 0.000 1.144 13 T CB -0.271 68.599 68.868 0.003 0.000 0.864 13 T HN 0.185 nan 8.240 nan 0.000 0.444 14 S N 0.915 116.631 115.700 0.027 0.000 2.355 14 S HA -0.053 4.416 4.470 -0.002 0.000 0.222 14 S C 2.083 176.756 174.600 0.122 0.000 1.031 14 S CA 1.000 59.218 58.200 0.031 0.000 0.993 14 S CB -0.161 63.065 63.200 0.044 0.000 0.859 14 S HN 0.505 nan 8.310 nan 0.000 0.453 15 K N 0.811 121.290 120.400 0.132 0.000 2.063 15 K HA -0.032 4.287 4.320 -0.002 0.000 0.208 15 K C 1.944 178.615 176.600 0.118 0.000 1.048 15 K CA 1.276 57.654 56.287 0.152 0.000 0.928 15 K CB -0.355 32.202 32.500 0.095 0.000 0.713 15 K HN 0.329 nan 8.250 nan 0.000 0.442 16 I N 0.016 120.634 120.570 0.080 0.000 2.226 16 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 16 I C 2.332 178.473 176.117 0.041 0.000 1.100 16 I CA 1.170 62.501 61.300 0.053 0.000 1.374 16 I CB -0.317 37.708 38.000 0.042 0.000 1.057 16 I HN 0.154 nan 8.210 nan 0.000 0.413 17 Y N 1.497 121.750 120.300 -0.079 0.000 2.081 17 Y HA -0.359 4.191 4.550 0.001 0.000 0.280 17 Y C 2.815 178.634 175.900 -0.136 0.000 1.163 17 Y CA 1.971 59.982 58.100 -0.149 0.000 1.135 17 Y CB -0.448 37.853 38.460 -0.265 0.000 0.970 17 Y HN 0.199 nan 8.280 nan 0.000 0.498 18 H N -0.300 118.791 119.070 0.035 0.000 2.389 18 H HA -0.119 4.435 4.556 -0.003 0.000 0.299 18 H C 1.935 177.203 175.328 -0.101 0.000 1.081 18 H CA 1.505 57.517 56.048 -0.059 0.000 1.345 18 H CB -0.430 29.372 29.762 0.067 0.000 1.393 18 H HN 0.400 nan 8.280 nan 0.000 0.520 19 N N 0.093 118.828 118.700 0.058 0.000 2.166 19 N HA -0.103 4.636 4.740 -0.002 0.000 0.186 19 N C 1.894 177.379 175.510 -0.042 0.000 1.019 19 N CA 1.372 54.430 53.050 0.012 0.000 0.856 19 N CB -0.595 37.904 38.487 0.021 0.000 0.993 19 N HN 0.289 nan 8.380 nan 0.000 0.426 20 T N 1.472 115.973 114.554 -0.087 0.000 2.720 20 T HA -0.070 4.279 4.350 -0.002 0.000 0.268 20 T C 1.522 176.140 174.700 -0.136 0.000 1.037 20 T CA 1.030 63.064 62.100 -0.110 0.000 1.144 20 T CB -0.200 68.589 68.868 -0.131 0.000 0.864 20 T HN 0.263 nan 8.240 nan 0.000 0.444 21 N N 0.866 119.439 118.700 -0.210 0.000 2.142 21 N HA -0.074 4.665 4.740 -0.002 0.000 0.186 21 N C 1.940 177.401 175.510 -0.082 0.000 1.023 21 N CA 1.051 53.997 53.050 -0.172 0.000 0.852 21 N CB -0.341 38.010 38.487 -0.226 0.000 0.998 21 N HN 0.472 nan 8.380 nan 0.000 0.424 22 E N 0.801 120.968 120.200 -0.054 0.000 2.107 22 E HA 0.041 4.390 4.350 -0.002 0.000 0.191 22 E C 1.939 178.523 176.600 -0.027 0.000 0.982 22 E CA 0.548 56.932 56.400 -0.028 0.000 0.809 22 E CB -0.137 29.555 29.700 -0.012 0.000 0.756 22 E HN 0.297 nan 8.360 nan 0.000 0.459 23 I N 0.512 121.063 120.570 -0.032 0.000 2.163 23 I HA -0.303 3.866 4.170 -0.002 0.000 0.243 23 I C 2.389 178.489 176.117 -0.028 0.000 1.085 23 I CA 1.173 62.457 61.300 -0.026 0.000 1.347 23 I CB -0.399 37.586 38.000 -0.026 0.000 1.044 23 I HN 0.197 nan 8.210 nan 0.000 0.408 24 A N 0.679 123.476 122.820 -0.039 0.000 1.933 24 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 24 A C 2.454 180.023 177.584 -0.026 0.000 1.175 24 A CA 1.809 53.826 52.037 -0.034 0.000 0.628 24 A CB -0.669 18.304 19.000 -0.045 0.000 0.814 24 A HN 0.387 nan 8.150 nan 0.000 0.444 25 R N -0.274 120.210 120.500 -0.026 0.000 2.073 25 R HA -0.174 4.165 4.340 -0.002 0.000 0.234 25 R C 1.710 178.002 176.300 -0.014 0.000 1.134 25 R CA 1.883 57.972 56.100 -0.018 0.000 0.952 25 R CB -0.346 29.943 30.300 -0.017 0.000 0.850 25 R HN 0.503 nan 8.270 nan 0.000 0.433 26 N N -0.136 118.556 118.700 -0.014 0.000 2.188 26 N HA -0.102 4.637 4.740 -0.002 0.000 0.184 26 N C 1.628 177.132 175.510 -0.010 0.000 1.018 26 N CA 1.817 54.860 53.050 -0.011 0.000 0.858 26 N CB -0.607 37.874 38.487 -0.010 0.000 0.989 26 N HN 0.242 nan 8.380 nan 0.000 0.426 27 T N 1.165 115.712 114.554 -0.012 0.000 2.684 27 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 27 T C 1.889 176.584 174.700 -0.009 0.000 1.036 27 T CA 1.482 63.575 62.100 -0.011 0.000 1.148 27 T CB -0.091 68.769 68.868 -0.013 0.000 0.863 27 T HN 0.354 nan 8.240 nan 0.000 0.436 28 K N 0.651 121.045 120.400 -0.010 0.000 2.057 28 K HA -0.002 4.317 4.320 -0.002 0.000 0.207 28 K C 2.213 178.809 176.600 -0.007 0.000 1.049 28 K CA 1.106 57.388 56.287 -0.008 0.000 0.931 28 K CB -0.299 32.196 32.500 -0.009 0.000 0.714 28 K HN 0.281 nan 8.250 nan 0.000 0.440 29 L N 0.930 122.149 121.223 -0.007 0.000 2.093 29 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 29 L C 2.307 179.174 176.870 -0.005 0.000 1.085 29 L CA 0.932 55.769 54.840 -0.006 0.000 0.755 29 L CB -0.330 41.725 42.059 -0.006 0.000 0.904 29 L HN 0.200 nan 8.230 nan 0.000 0.435 30 V N -2.864 117.047 119.914 -0.005 0.000 3.217 30 V HA 0.187 4.306 4.120 -0.002 0.000 0.264 30 V C 1.352 177.444 176.094 -0.004 0.000 1.135 30 V CA 0.368 62.666 62.300 -0.005 0.000 1.142 30 V CB -1.538 30.282 31.823 -0.005 0.000 0.754 30 V HN 0.209 nan 8.190 nan 0.000 0.484 31 G N 0.000 108.797 108.800 -0.005 0.000 5.446 31 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 31 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 31 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925