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 2i3h_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVPW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.032 19.000 0.054 0.000 0.831 2 V N -1.670 118.290 119.914 0.076 0.000 3.007 2 V HA 0.922 5.042 4.120 0.000 0.000 0.311 2 V C -2.794 173.384 176.094 0.140 0.000 1.120 2 V CA -1.786 60.564 62.300 0.084 0.000 0.980 2 V CB 0.667 32.532 31.823 0.071 0.000 1.033 2 V HN 0.884 nan 8.190 nan 0.000 0.429 3 P HA 0.447 nan 4.420 nan 0.000 0.272 3 P C -0.852 176.576 177.300 0.213 0.000 1.230 3 P CA -0.218 62.944 63.100 0.104 0.000 0.788 3 P CB 0.394 32.100 31.700 0.011 0.000 0.949 4 W N 0.000 121.300 121.300 -0.000 0.000 2.388 4 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 4 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 4 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 4 W HN 0.000 nan 8.180 nan 0.000 0.535