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 1rxz_1_B DATA FIRST_RESID 1 DATA SEQUENCE KSTQATLERW F 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.505 32.500 0.009 0.000 1.064 2 S N 0.184 115.892 115.700 0.014 0.000 2.538 2 S HA 0.571 5.041 4.470 -0.000 0.000 0.288 2 S C -1.346 173.266 174.600 0.020 0.000 1.108 2 S CA -0.744 57.468 58.200 0.019 0.000 0.971 2 S CB 1.944 65.154 63.200 0.017 0.000 1.041 2 S HN 0.498 nan 8.310 nan 0.000 0.483 3 T N 2.649 117.220 114.554 0.028 0.000 2.815 3 T HA 0.313 4.662 4.350 -0.000 0.000 0.289 3 T C -0.354 174.372 174.700 0.042 0.000 1.000 3 T CA -0.545 61.572 62.100 0.029 0.000 0.958 3 T CB 1.323 70.207 68.868 0.026 0.000 0.944 3 T HN 0.553 nan 8.240 nan 0.000 0.442 4 Q N 3.042 122.864 119.800 0.036 0.000 2.255 4 Q HA 0.459 4.799 4.340 -0.000 0.000 0.280 4 Q C -0.045 175.995 176.000 0.067 0.000 1.068 4 Q CA -0.017 55.814 55.803 0.046 0.000 0.911 4 Q CB 0.192 28.948 28.738 0.030 0.000 1.157 4 Q HN 0.799 nan 8.270 nan 0.000 0.380 5 A N 3.674 126.565 122.820 0.119 0.000 2.257 5 A HA 0.696 5.016 4.320 -0.000 0.000 0.290 5 A C 0.003 177.688 177.584 0.169 0.000 1.201 5 A CA -0.065 52.072 52.037 0.167 0.000 0.863 5 A CB 1.061 20.270 19.000 0.347 0.000 1.256 5 A HN 0.760 nan 8.150 nan 0.000 0.506 6 T N -1.315 113.340 114.554 0.169 0.000 2.932 6 T HA 0.441 4.791 4.350 -0.000 0.000 0.289 6 T C 0.393 175.238 174.700 0.242 0.000 1.039 6 T CA -0.500 61.671 62.100 0.118 0.000 1.024 6 T CB 0.790 69.666 68.868 0.013 0.000 1.090 6 T HN 0.354 nan 8.240 nan 0.000 0.496 7 L N 2.527 123.821 121.223 0.119 0.000 2.478 7 L HA 0.281 4.621 4.340 -0.000 0.000 0.223 7 L C 2.266 179.127 176.870 -0.015 0.000 1.140 7 L CA 1.310 56.220 54.840 0.116 0.000 0.842 7 L CB -0.715 41.203 42.059 -0.235 0.000 0.953 7 L HN 0.836 nan 8.230 nan 0.000 0.452 8 E N -0.362 119.793 120.200 -0.076 0.000 2.204 8 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 8 E C 2.064 178.625 176.600 -0.064 0.000 0.990 8 E CA 0.864 57.218 56.400 -0.077 0.000 0.821 8 E CB 0.142 29.797 29.700 -0.075 0.000 0.750 8 E HN 0.471 nan 8.360 nan 0.000 0.477 9 R N -0.556 119.816 120.500 -0.213 0.000 2.148 9 R HA -0.078 4.261 4.340 -0.000 0.000 0.227 9 R C 1.738 177.761 176.300 -0.462 0.000 1.103 9 R CA 1.270 57.078 56.100 -0.487 0.000 0.983 9 R CB -0.077 29.622 30.300 -1.003 0.000 0.874 9 R HN 0.373 nan 8.270 nan 0.000 0.451 10 W N -0.354 121.004 121.300 0.097 0.000 2.872 10 W HA 0.239 4.899 4.660 -0.000 0.000 0.266 10 W C 0.694 177.387 176.519 0.292 0.000 1.276 10 W CA -0.507 56.935 57.345 0.162 0.000 1.471 10 W CB -0.118 29.435 29.460 0.155 0.000 1.071 10 W HN -0.073 nan 8.180 nan 0.000 0.619 11 F N 0.000 120.055 119.950 0.175 0.000 0.000 11 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 11 F CA 0.000 58.063 58.000 0.106 0.000 0.000 11 F CB 0.000 39.049 39.000 0.082 0.000 0.000 11 F HN 0.000 nan 8.300 nan 0.000 0.000