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 1bm2_1_L DATA FIRST_RESID 4 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 4 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 4 V C 0.000 176.094 176.094 -0.000 0.000 1.182 4 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 4 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 5 N N 1.341 120.041 118.700 -0.000 0.000 2.463 5 N HA 0.045 4.785 4.740 -0.000 0.000 0.181 5 N C 0.252 175.762 175.510 -0.000 0.000 1.078 5 N CA 0.952 54.002 53.050 -0.000 0.000 0.902 5 N CB 0.919 39.406 38.487 -0.000 0.000 0.970 5 N HN 0.461 8.841 8.380 -0.000 0.000 0.451 6 V N 1.921 121.835 119.914 -0.000 0.000 2.558 6 V HA 0.304 4.424 4.120 -0.000 0.000 0.261 6 V C -1.988 174.106 176.094 -0.000 0.000 0.958 6 V CA -1.379 60.921 62.300 -0.000 0.000 0.852 6 V CB 0.551 32.374 31.823 -0.000 0.000 1.067 6 V HN 0.021 8.211 8.190 -0.000 0.000 0.468 7 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 7 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 7 P CB 0.000 31.700 31.700 -0.000 0.000 0.726