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 1cp3_1_D DATA FIRST_RESID 990 DATA SEQUENCE DVA 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 990 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 990 D C 0.000 176.300 176.300 -0.000 0.000 0.000 990 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 990 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 991 V N -1.090 118.824 119.914 -0.000 0.000 3.102 991 V HA 1.046 5.166 4.120 -0.000 0.000 0.312 991 V C -0.117 175.977 176.094 -0.000 0.000 1.135 991 V CA -0.861 61.439 62.300 -0.000 0.000 1.022 991 V CB 1.776 33.599 31.823 -0.000 0.000 1.056 991 V HN 0.582 8.772 8.190 -0.000 0.000 0.436 992 A N 0.000 122.820 122.820 -0.000 0.000 2.254 992 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 992 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 992 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 992 A HN 0.000 8.150 8.150 -0.000 0.000 0.486