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 1qz2_1_H DATA FIRST_RESID 1 DATA SEQUENCE MEEVD 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 1.601 121.801 120.200 -0.000 0.000 4.111 2 E HA 0.442 4.792 4.350 -0.000 0.000 0.312 2 E C -0.499 176.101 176.600 -0.000 0.000 1.208 2 E CA -0.474 55.926 56.400 -0.000 0.000 1.785 2 E CB 0.913 30.613 29.700 -0.000 0.000 1.660 2 E HN 0.419 8.779 8.360 -0.000 0.000 0.734 3 E N -0.329 119.871 120.200 -0.000 0.000 2.345 3 E HA 0.052 4.402 4.350 -0.000 0.000 0.259 3 E C 0.981 177.581 176.600 -0.000 0.000 1.117 3 E CA -0.094 56.306 56.400 -0.000 0.000 0.913 3 E CB 1.152 30.852 29.700 -0.000 0.000 1.057 3 E HN 0.264 8.624 8.360 -0.000 0.000 0.432 4 V N 0.675 120.589 119.914 -0.000 0.000 2.223 4 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 4 V C 1.012 177.106 176.094 -0.000 0.000 1.045 4 V CA 2.105 64.405 62.300 -0.000 0.000 1.004 4 V CB -0.707 31.116 31.823 -0.000 0.000 0.641 4 V HN 0.927 9.117 8.190 -0.000 0.000 0.457 5 D N 0.000 120.400 120.400 -0.000 0.000 0.000 5 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 5 D HN 0.000 8.370 8.370 -0.000 0.000 0.000