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 1ir3_1_B DATA FIRST_RESID 8 DATA SEQUENCE GDYMNM 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G C 0.000 174.894 174.900 -0.011 0.000 0.946 8 G CA 0.000 45.121 45.100 0.035 0.000 0.502 9 D N -0.723 119.650 120.400 -0.045 0.000 2.347 9 D HA 0.135 4.776 4.640 0.000 0.000 0.215 9 D C -0.180 175.800 176.300 -0.533 0.000 0.976 9 D CA 1.254 55.081 54.000 -0.288 0.000 0.884 9 D CB 0.114 40.678 40.800 -0.393 0.000 0.915 9 D HN 0.266 nan 8.370 nan 0.000 0.526 10 Y N -0.525 119.775 120.300 -0.000 0.000 2.524 10 Y HA 0.476 5.026 4.550 -0.000 0.000 0.344 10 Y C 0.081 175.981 175.900 -0.000 0.000 1.012 10 Y CA -1.052 57.048 58.100 -0.000 0.000 1.068 10 Y CB 1.940 40.400 38.460 -0.000 0.000 1.249 10 Y HN -0.328 nan 8.280 nan 0.000 0.468 11 M N 2.603 122.293 119.600 0.149 0.000 2.326 11 M HA 0.357 4.837 4.480 0.000 0.000 0.306 11 M C -1.373 174.975 176.300 0.082 0.000 1.054 11 M CA -0.437 54.913 55.300 0.084 0.000 0.922 11 M CB 1.373 33.999 32.600 0.043 0.000 1.632 11 M HN 0.820 nan 8.290 nan 0.000 0.436 12 N N 6.852 125.587 118.700 0.058 0.000 2.405 12 N HA 0.414 5.154 4.740 0.000 0.000 0.260 12 N C -1.111 174.418 175.510 0.031 0.000 1.152 12 N CA 0.062 53.136 53.050 0.040 0.000 0.948 12 N CB 0.538 39.041 38.487 0.026 0.000 1.111 12 N HN 0.722 nan 8.380 nan 0.000 0.485 13 M N 0.000 119.618 119.600 0.030 0.000 2.572 13 M HA 0.000 4.480 4.480 0.000 0.000 0.227 13 M CA 0.000 55.313 55.300 0.023 0.000 0.988 13 M CB 0.000 32.614 32.600 0.024 0.000 1.302 13 M HN 0.000 nan 8.290 nan 0.000 0.411