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 2pbk_1_D DATA FIRST_RESID 2 DATA SEQUENCE PVYXQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.255 177.300 -0.074 0.000 1.155 2 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 2 P CB 0.000 31.597 31.700 -0.172 0.000 0.726 3 V N 0.573 120.403 119.914 -0.140 0.000 2.498 3 V HA 0.369 4.489 4.120 -0.000 0.000 0.279 3 V C -0.230 175.725 176.094 -0.233 0.000 1.048 3 V CA 0.004 62.254 62.300 -0.083 0.000 0.967 3 V CB 0.016 31.808 31.823 -0.051 0.000 0.988 3 V HN 0.444 nan 8.190 nan 0.000 0.473 6 Q N 0.000 119.838 119.800 0.063 0.000 0.000 6 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 6 Q CA 0.000 55.831 55.803 0.047 0.000 0.000 6 Q CB 0.000 28.759 28.738 0.035 0.000 0.000 6 Q HN 0.000 nan 8.270 nan 0.000 0.000