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 1dn3_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAPAYKKAAK KLAES 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 Q HA 0.000 4.358 4.340 0.029 0.000 0.214 1 Q C 0.000 176.038 176.000 0.063 0.000 1.003 1 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 1 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 2 A N 1.861 124.729 122.820 0.080 0.000 1.872 2 A HA 0.065 4.475 4.320 0.149 0.000 0.214 2 A C -0.756 176.966 177.584 0.231 0.000 1.187 2 A CA 2.314 54.442 52.037 0.152 0.000 0.614 2 A CB -1.942 17.136 19.000 0.130 0.000 0.826 2 A HN 0.354 8.542 8.150 0.062 0.000 0.442 3 P HA -0.147 4.206 4.420 -0.110 0.000 0.229 3 P C 0.100 177.344 177.300 -0.093 0.000 1.150 3 P CA 1.674 64.754 63.100 -0.033 0.000 0.765 3 P CB -0.828 30.850 31.700 -0.036 0.000 0.783 4 A N -1.440 121.384 122.820 0.006 0.000 2.019 4 A HA -0.241 4.060 4.320 -0.030 0.000 0.219 4 A C 1.832 179.416 177.584 -0.000 0.000 1.164 4 A CA 2.740 54.776 52.037 -0.001 0.000 0.644 4 A CB -0.811 18.212 19.000 0.037 0.000 0.805 4 A HN -0.501 7.499 8.150 0.056 0.184 0.449 5 Y N -2.316 117.984 120.300 -0.000 0.000 2.242 5 Y HA -0.408 4.142 4.550 -0.000 0.000 0.291 5 Y C 0.834 176.734 175.900 -0.000 0.000 1.137 5 Y CA 2.825 60.925 58.100 -0.000 0.000 1.181 5 Y CB -0.533 37.927 38.460 -0.000 0.000 0.989 5 Y HN -0.016 8.267 8.280 0.225 0.132 0.527 6 K N -1.654 118.013 120.400 -1.222 0.000 2.243 6 K HA -0.175 3.689 4.320 -0.760 0.000 0.201 6 K C 2.266 178.648 176.600 -0.364 0.000 1.051 6 K CA 2.320 58.054 56.287 -0.921 0.000 0.970 6 K CB -0.422 31.456 32.500 -1.036 0.000 0.755 6 K HN -0.856 6.565 8.250 -1.223 0.095 0.465 7 K N 0.035 120.278 120.400 -0.263 0.000 2.025 7 K HA -0.242 4.004 4.320 -0.124 0.000 0.207 7 K C 2.093 178.640 176.600 -0.089 0.000 1.049 7 K CA 3.039 59.246 56.287 -0.134 0.000 0.933 7 K CB -0.010 32.433 32.500 -0.094 0.000 0.714 7 K HN 0.202 8.092 8.250 -0.291 0.186 0.438 8 A N -1.944 120.834 122.820 -0.070 0.000 1.877 8 A HA -0.227 4.079 4.320 -0.024 0.000 0.216 8 A C 1.932 179.499 177.584 -0.028 0.000 1.186 8 A CA 3.058 55.077 52.037 -0.030 0.000 0.620 8 A CB -0.871 18.128 19.000 -0.002 0.000 0.822 8 A HN -0.272 7.831 8.150 -0.079 0.000 0.443 9 A N -2.327 120.471 122.820 -0.036 0.000 1.908 9 A HA -0.334 3.988 4.320 0.003 0.000 0.218 9 A C 2.197 179.762 177.584 -0.031 0.000 1.181 9 A CA 3.058 55.084 52.037 -0.019 0.000 0.627 9 A CB -0.808 18.185 19.000 -0.012 0.000 0.818 9 A HN -0.538 7.577 8.150 -0.058 0.000 0.445 10 K N -1.832 118.535 120.400 -0.056 0.000 2.026 10 K HA -0.383 3.914 4.320 -0.037 0.000 0.208 10 K C 2.495 179.076 176.600 -0.031 0.000 1.048 10 K CA 3.350 59.610 56.287 -0.046 0.000 0.929 10 K CB -0.172 32.290 32.500 -0.063 0.000 0.713 10 K HN -0.414 7.785 8.250 -0.085 0.000 0.439 11 K N -1.225 119.157 120.400 -0.030 0.000 2.103 11 K HA -0.326 3.982 4.320 -0.020 0.000 0.207 11 K C 1.890 178.482 176.600 -0.013 0.000 1.048 11 K CA 2.665 58.940 56.287 -0.020 0.000 0.930 11 K CB -0.336 32.152 32.500 -0.019 0.000 0.716 11 K HN -0.532 7.695 8.250 -0.039 0.000 0.444 12 L N -4.002 117.215 121.223 -0.011 0.000 2.083 12 L HA -0.234 4.104 4.340 -0.003 0.000 0.209 12 L C 2.549 179.416 176.870 -0.005 0.000 1.083 12 L CA 2.677 57.514 54.840 -0.005 0.000 0.752 12 L CB -0.226 41.833 42.059 -0.000 0.000 0.899 12 L HN -0.524 7.601 8.230 -0.014 0.097 0.433 13 A N -2.057 120.759 122.820 -0.007 0.000 2.016 13 A HA -0.124 4.194 4.320 -0.003 0.000 0.217 13 A C 1.072 178.651 177.584 -0.007 0.000 1.162 13 A CA 2.325 54.359 52.037 -0.006 0.000 0.662 13 A CB -0.419 18.576 19.000 -0.008 0.000 0.812 13 A HN -0.629 7.406 8.150 -0.011 0.108 0.450 14 E N -2.088 118.106 120.200 -0.010 0.000 2.394 14 E HA 0.169 4.514 4.350 -0.008 0.000 0.191 14 E C -0.496 176.099 176.600 -0.008 0.000 1.044 14 E CA -1.043 55.352 56.400 -0.010 0.000 0.939 14 E CB -0.245 29.448 29.700 -0.013 0.000 1.089 14 E HN -0.240 7.978 8.360 -0.012 0.135 0.456 15 S N 0.000 115.696 115.700 -0.006 0.000 2.498 15 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 15 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 15 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 15 S HN 0.000 8.211 8.310 -0.006 0.096 0.517