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 3n84_1_J DATA FIRST_RESID 2 DATA SEQUENCE VNVP 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 2 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 2 V C 0.000 176.094 176.094 -0.000 0.000 1.182 2 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 3 N N 2.142 120.842 118.700 -0.000 0.000 2.356 3 N HA 0.112 4.852 4.740 -0.000 0.000 0.178 3 N C 0.267 175.777 175.510 -0.000 0.000 1.075 3 N CA 1.242 54.292 53.050 -0.000 0.000 0.889 3 N CB 1.345 39.832 38.487 -0.000 0.000 0.999 3 N HN 0.696 9.076 8.380 -0.000 0.000 0.464 4 V N -1.764 118.150 119.914 -0.000 0.000 3.049 4 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 4 V C -2.249 173.845 176.094 -0.000 0.000 1.148 4 V CA -1.544 60.756 62.300 -0.000 0.000 0.990 4 V CB 0.980 32.803 31.823 -0.000 0.000 1.039 4 V HN 0.037 8.227 8.190 -0.000 0.000 0.430 5 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726