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 1k3q_1_B DATA FIRST_RESID 165 DATA SEQUENCE SLEVXEADAT FVQ 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 165 S HA 0.000 4.475 4.470 0.008 0.000 0.327 165 S C 0.000 174.606 174.600 0.009 0.000 1.055 165 S CA 0.000 58.205 58.200 0.008 0.000 1.107 165 S CB 0.000 63.204 63.200 0.006 0.000 0.593 166 L N 4.259 125.488 121.223 0.009 0.000 2.541 166 L HA 0.382 4.728 4.340 0.010 0.000 0.266 166 L C -1.319 175.556 176.870 0.008 0.000 0.966 166 L CA 1.453 56.299 54.840 0.010 0.000 0.871 166 L CB 1.062 43.129 42.059 0.013 0.000 1.232 166 L HN 0.422 8.657 8.230 0.008 0.000 0.408 167 E N 1.262 121.466 120.200 0.007 0.000 2.384 167 E HA 0.011 4.364 4.350 0.005 0.000 0.274 167 E C -0.858 175.745 176.600 0.005 0.000 1.095 167 E CA 0.318 56.721 56.400 0.005 0.000 1.979 167 E CB 0.340 30.043 29.700 0.005 0.000 2.946 167 E HN 0.321 8.685 8.360 0.007 0.000 1.059 171 A N 2.574 125.400 122.820 0.009 0.000 2.532 171 A HA 0.780 5.107 4.320 0.010 0.000 0.290 171 A C -1.741 175.852 177.584 0.015 0.000 1.143 171 A CA -0.587 51.458 52.037 0.012 0.000 0.728 171 A CB 2.047 21.055 19.000 0.013 0.000 1.317 171 A HN 0.417 8.573 8.150 0.010 0.000 0.414 172 D N -1.066 119.345 120.400 0.017 0.000 2.531 172 D HA 0.690 5.345 4.640 0.024 0.000 0.244 172 D C -1.266 175.052 176.300 0.030 0.000 1.090 172 D CA -0.131 53.883 54.000 0.023 0.000 0.989 172 D CB 2.630 43.441 40.800 0.019 0.000 1.433 172 D HN 0.709 9.089 8.370 0.016 0.000 0.492 173 A N 0.317 123.161 122.820 0.041 0.000 2.547 173 A HA 0.071 4.413 4.320 0.037 0.000 0.300 173 A C -1.398 176.233 177.584 0.078 0.000 1.061 173 A CA -0.453 51.616 52.037 0.052 0.000 0.808 173 A CB 1.026 20.062 19.000 0.061 0.000 1.304 173 A HN 0.083 8.259 8.150 0.042 0.000 0.393 174 T N -0.738 113.855 114.554 0.065 0.000 2.910 174 T HA 0.115 4.527 4.350 0.103 0.000 0.293 174 T C -0.261 174.512 174.700 0.122 0.000 1.015 174 T CA -0.473 61.679 62.100 0.086 0.000 1.094 174 T CB 0.664 69.560 68.868 0.046 0.000 0.968 174 T HN -0.178 8.086 8.240 0.041 0.000 0.521 175 F N 5.999 125.949 119.950 -0.000 0.000 2.975 175 F HA 0.228 4.755 4.527 -0.000 0.000 0.311 175 F C -0.783 175.017 175.800 -0.000 0.000 1.239 175 F CA -0.722 57.278 58.000 -0.000 0.000 1.282 175 F CB 0.046 39.046 39.000 -0.000 0.000 1.071 175 F HN 0.190 8.638 8.300 0.247 0.000 0.516 176 V N -1.155 118.743 119.914 -0.026 0.000 2.501 176 V HA 0.322 4.424 4.120 -0.031 0.000 0.277 176 V C -1.728 174.323 176.094 -0.072 0.000 1.004 176 V CA -0.547 61.734 62.300 -0.030 0.000 0.862 176 V CB 0.431 32.268 31.823 0.023 0.000 1.035 176 V HN -0.464 7.633 8.190 -0.032 0.075 0.448 177 Q N 0.000 119.731 119.800 -0.115 0.000 0.000 177 Q HA 0.000 4.301 4.340 -0.064 0.000 0.000 177 Q CA 0.000 55.745 55.803 -0.096 0.000 0.000 177 Q CB 0.000 28.666 28.738 -0.120 0.000 0.000 177 Q HN 0.000 8.181 8.270 -0.149 0.000 0.000