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 2z32_1_B DATA FIRST_RESID 40 DATA SEQUENCE QNEENGEQE 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 40 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 40 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 40 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 40 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 41 N N 2.979 121.679 118.700 -0.000 0.000 2.438 41 N HA -0.027 4.713 4.740 -0.000 0.000 0.267 41 N C 0.320 175.830 175.510 -0.000 0.000 1.222 41 N CA 0.609 53.659 53.050 -0.000 0.000 0.930 41 N CB 1.026 39.513 38.487 -0.000 0.000 1.083 41 N HN 0.603 8.983 8.380 -0.000 0.000 0.476 42 E N 2.927 123.127 120.200 -0.000 0.000 2.347 42 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 42 E C 0.685 177.285 176.600 -0.000 0.000 1.008 42 E CA 0.701 57.101 56.400 -0.000 0.000 0.852 42 E CB 0.338 30.038 29.700 -0.000 0.000 0.783 42 E HN 0.722 9.082 8.360 -0.000 0.000 0.505 43 E N 0.675 120.875 120.200 -0.000 0.000 2.112 43 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 43 E C 1.247 177.847 176.600 -0.000 0.000 0.979 43 E CA 1.132 57.532 56.400 -0.000 0.000 0.814 43 E CB 0.087 29.787 29.700 -0.000 0.000 0.762 43 E HN 0.218 8.578 8.360 -0.000 0.000 0.460 44 N N -1.660 117.040 118.700 -0.000 0.000 2.143 44 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 44 N C 1.048 176.558 175.510 -0.000 0.000 1.264 44 N CA 0.645 53.694 53.050 -0.000 0.000 0.897 44 N CB 0.943 39.430 38.487 -0.000 0.000 1.092 44 N HN 0.133 8.513 8.380 -0.000 0.000 0.516 45 G N 0.042 108.842 108.800 -0.000 0.000 2.184 45 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 45 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 45 G C -0.393 174.507 174.900 -0.000 0.000 0.975 45 G CA 0.425 45.525 45.100 -0.000 0.000 0.642 45 G HN 0.511 8.801 8.290 -0.000 0.000 0.536 46 E N 0.828 121.028 120.200 -0.000 0.000 2.390 46 E HA 0.527 4.877 4.350 -0.000 0.000 0.261 46 E C 0.993 177.593 176.600 -0.000 0.000 1.076 46 E CA 0.242 56.642 56.400 -0.000 0.000 0.905 46 E CB 0.282 29.983 29.700 -0.000 0.000 0.984 46 E HN 0.727 9.087 8.360 -0.000 0.000 0.427 47 Q N 1.096 120.896 119.800 -0.000 0.000 2.584 47 Q HA 0.454 4.794 4.340 -0.000 0.000 0.235 47 Q C 0.514 176.514 176.000 -0.000 0.000 1.079 47 Q CA 0.581 56.384 55.803 -0.000 0.000 0.977 47 Q CB -0.155 28.583 28.738 -0.000 0.000 1.293 47 Q HN 0.814 9.084 8.270 -0.000 0.000 0.553 48 E N 0.000 120.200 120.200 -0.000 0.000 2.725 48 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 48 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 48 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 48 E HN 0.000 8.360 8.360 -0.000 0.000 0.440