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 1vd8_8_A DATA FIRST_RESID 1 DATA SEQUENCE ESPEQRATRL KRMSEYAAKR LSS 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 1 E HA 0.000 4.350 4.350 0.001 0.000 0.291 1 E C 0.000 176.600 176.600 0.001 0.000 1.382 1 E CA 0.000 56.400 56.400 0.001 0.000 0.976 1 E CB 0.000 29.701 29.700 0.001 0.000 0.812 2 S N 2.215 117.915 115.700 0.000 0.000 2.587 2 S HA 0.101 4.571 4.470 0.000 0.000 0.260 2 S C 0.206 174.807 174.600 0.000 0.000 1.353 2 S CA -0.919 57.281 58.200 0.000 0.000 0.995 2 S CB -0.172 63.029 63.200 0.000 0.000 0.912 2 S HN 0.005 8.315 8.310 0.000 0.000 0.568 3 P HA -0.103 4.317 4.420 0.000 0.000 0.221 3 P C 1.261 178.561 177.300 -0.000 0.000 1.150 3 P CA 1.863 64.963 63.100 0.000 0.000 0.800 3 P CB 0.297 31.997 31.700 -0.000 0.000 0.787 4 E N -1.236 118.964 120.200 -0.000 0.000 2.038 4 E HA -0.368 3.982 4.350 -0.000 0.000 0.195 4 E C 2.290 178.890 176.600 -0.000 0.000 1.000 4 E CA 3.821 60.221 56.400 -0.000 0.000 0.803 4 E CB -0.567 29.133 29.700 -0.000 0.000 0.750 4 E HN 0.466 8.797 8.360 -0.000 0.030 0.448 5 Q N -2.821 116.979 119.800 0.000 0.000 2.124 5 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 5 Q C 2.683 178.683 176.000 0.000 0.000 0.977 5 Q CA 2.886 58.690 55.803 0.000 0.000 0.850 5 Q CB -0.465 28.273 28.738 0.001 0.000 0.901 5 Q HN -0.209 8.062 8.270 0.000 0.000 0.429 6 R N -0.324 120.177 120.500 0.000 0.000 2.115 6 R HA -0.290 4.051 4.340 0.001 0.000 0.230 6 R C 2.085 178.385 176.300 0.000 0.000 1.111 6 R CA 2.894 58.995 56.100 0.001 0.000 0.976 6 R CB -0.203 30.098 30.300 0.000 0.000 0.870 6 R HN -0.626 7.538 8.270 0.000 0.107 0.445 7 A N -1.097 121.723 122.820 -0.000 0.000 1.832 7 A HA -0.199 4.121 4.320 -0.000 0.000 0.214 7 A C 1.816 179.399 177.584 -0.001 0.000 1.200 7 A CA 3.172 55.209 52.037 -0.000 0.000 0.610 7 A CB -0.879 18.121 19.000 -0.001 0.000 0.842 7 A HN -0.153 7.872 8.150 -0.000 0.125 0.444 8 T N -0.244 114.310 114.554 -0.001 0.000 2.737 8 T HA -0.395 3.954 4.350 -0.001 0.000 0.269 8 T C 2.197 176.897 174.700 -0.000 0.000 1.040 8 T CA 4.383 66.483 62.100 -0.001 0.000 1.142 8 T CB -0.214 68.653 68.868 -0.001 0.000 0.861 8 T HN -0.529 7.711 8.240 -0.001 0.000 0.456 9 R N 0.067 120.567 120.500 0.000 0.000 2.115 9 R HA -0.148 4.193 4.340 0.002 0.000 0.226 9 R C 1.934 178.235 176.300 0.001 0.000 1.100 9 R CA 2.359 58.460 56.100 0.001 0.000 0.980 9 R CB -0.042 30.259 30.300 0.002 0.000 0.875 9 R HN -0.446 7.806 8.270 0.000 0.018 0.445 10 L N -0.706 120.517 121.223 0.001 0.000 2.191 10 L HA -0.202 4.138 4.340 0.001 0.000 0.212 10 L C 0.905 177.775 176.870 0.000 0.000 1.103 10 L CA 2.310 57.150 54.840 0.001 0.000 0.769 10 L CB 0.293 42.352 42.059 0.000 0.000 0.908 10 L HN -0.331 7.759 8.230 0.000 0.140 0.438 11 K N -4.636 115.764 120.400 -0.000 0.000 3.010 11 K HA 0.105 4.424 4.320 -0.001 0.000 0.211 11 K C -0.548 176.051 176.600 -0.001 0.000 1.146 11 K CA -0.516 55.771 56.287 -0.001 0.000 1.070 11 K CB 0.209 32.707 32.500 -0.003 0.000 0.908 11 K HN -0.693 7.425 8.250 -0.000 0.131 0.463 12 R N 0.304 120.804 120.500 0.001 0.000 2.791 12 R HA 0.060 4.401 4.340 0.000 0.000 0.357 12 R C -0.722 175.581 176.300 0.004 0.000 1.173 12 R CA -0.019 56.082 56.100 0.002 0.000 1.060 12 R CB 0.370 30.672 30.300 0.002 0.000 1.406 12 R HN -0.456 7.747 8.270 0.001 0.068 0.580 13 M N 0.410 120.012 119.600 0.004 0.000 2.142 13 M HA 0.202 4.688 4.480 0.010 0.000 0.299 13 M C -0.880 175.424 176.300 0.007 0.000 0.960 13 M CA -0.345 54.960 55.300 0.007 0.000 0.920 13 M CB 1.329 33.933 32.600 0.007 0.000 1.541 13 M HN -0.453 7.763 8.290 0.002 0.075 0.429 14 S N 2.683 118.391 115.700 0.013 0.000 2.705 14 S HA 0.065 4.544 4.470 0.014 0.000 0.163 14 S C -0.986 173.634 174.600 0.035 0.000 0.785 14 S CA 0.884 59.092 58.200 0.014 0.000 0.990 14 S CB 1.415 64.612 63.200 -0.005 0.000 1.526 14 S HN 0.301 8.621 8.310 0.018 0.000 0.434 15 E N 5.375 125.607 120.200 0.053 0.000 1.855 15 E HA -0.162 4.239 4.350 0.084 0.000 0.259 15 E C -0.930 175.775 176.600 0.175 0.000 1.229 15 E CA 0.399 56.852 56.400 0.089 0.000 1.042 15 E CB -0.731 29.010 29.700 0.068 0.000 1.079 15 E HN 0.169 8.554 8.360 0.042 0.000 0.434 16 Y N 3.652 123.952 120.300 -0.000 0.000 2.903 16 Y HA -0.446 4.104 4.550 -0.000 0.000 0.119 16 Y C -1.646 174.254 175.900 -0.000 0.000 1.882 16 Y CA 0.212 58.312 58.100 -0.000 0.000 1.019 16 Y CB -1.368 37.092 38.460 -0.000 0.000 1.646 16 Y HN -0.199 8.142 8.280 0.136 0.020 0.329 17 A N 5.750 128.443 122.820 -0.211 0.000 2.477 17 A HA 0.008 4.292 4.320 -0.061 0.000 0.246 17 A C -0.564 176.856 177.584 -0.273 0.000 1.078 17 A CA 0.053 51.989 52.037 -0.167 0.000 0.770 17 A CB 0.925 19.848 19.000 -0.129 0.000 1.011 17 A HN 0.252 8.281 8.150 -0.201 0.000 0.494 18 A N 3.830 126.588 122.820 -0.104 0.000 2.898 18 A HA -0.112 4.183 4.320 -0.041 0.000 0.288 18 A C -0.310 177.217 177.584 -0.094 0.000 1.771 18 A CA -0.166 51.834 52.037 -0.061 0.000 1.383 18 A CB -1.477 17.531 19.000 0.013 0.000 1.028 18 A HN 0.299 8.424 8.150 -0.041 0.000 0.595 19 K N 2.805 123.104 120.400 -0.170 0.000 2.380 19 K HA -0.108 4.150 4.320 -0.104 0.000 0.267 19 K C -0.257 176.309 176.600 -0.055 0.000 0.990 19 K CA 0.660 56.875 56.287 -0.120 0.000 0.946 19 K CB 0.110 32.518 32.500 -0.154 0.000 0.937 19 K HN -0.157 7.891 8.250 -0.300 0.022 0.491 20 R N 0.736 121.212 120.500 -0.040 0.000 2.937 20 R HA 0.071 4.403 4.340 -0.013 0.000 0.036 20 R C -0.119 176.171 176.300 -0.017 0.000 0.809 20 R CA 0.901 56.990 56.100 -0.019 0.000 2.974 20 R CB 1.414 31.708 30.300 -0.011 0.000 1.162 20 R HN 0.263 8.506 8.270 -0.046 0.000 0.519 21 L N 0.853 122.064 121.223 -0.020 0.000 2.512 21 L HA 0.164 4.497 4.340 -0.013 0.000 0.247 21 L C -0.438 176.420 176.870 -0.020 0.000 1.204 21 L CA 0.520 55.351 54.840 -0.016 0.000 1.153 21 L CB -0.313 41.738 42.059 -0.014 0.000 1.415 21 L HN 0.232 8.448 8.230 -0.024 0.000 0.406 22 S N -0.373 115.315 115.700 -0.020 0.000 2.795 22 S HA 0.081 4.540 4.470 -0.018 0.000 0.230 22 S C -1.090 173.500 174.600 -0.017 0.000 0.749 22 S CA 0.055 58.243 58.200 -0.021 0.000 1.066 22 S CB 0.104 63.286 63.200 -0.029 0.000 1.466 22 S HN 0.067 8.319 8.310 -0.018 0.047 0.502 23 S N 0.000 115.692 115.700 -0.012 0.000 2.498 23 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 23 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 23 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 23 S HN 0.000 8.303 8.310 -0.012 0.000 0.517