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 3dox_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PIV 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 I N -0.193 120.377 120.570 -0.000 0.000 2.828 2 I HA 0.832 5.002 4.170 -0.000 0.000 0.295 2 I C -1.226 174.891 176.117 -0.000 0.000 1.459 2 I CA -0.920 60.380 61.300 -0.000 0.000 1.015 2 I CB 2.195 40.195 38.000 -0.000 0.000 1.345 2 I HN 0.160 8.370 8.210 -0.000 0.000 0.449 3 V N 0.000 119.914 119.914 -0.000 0.000 2.409 3 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 3 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 3 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 3 V HN 0.000 8.190 8.190 -0.000 0.000 0.556