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 2opz_1_G DATA FIRST_RESID 1 DATA SEQUENCE AVPF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 V N 1.719 121.666 119.914 0.056 0.000 2.823 2 V HA 0.720 4.840 4.120 -0.000 0.000 0.312 2 V C -2.080 174.061 176.094 0.079 0.000 1.072 2 V CA -1.000 61.335 62.300 0.059 0.000 0.937 2 V CB 1.611 33.475 31.823 0.067 0.000 1.013 2 V HN 0.977 nan 8.190 nan 0.000 0.430 3 P HA 0.710 nan 4.420 nan 0.000 0.280 3 P C -1.207 176.135 177.300 0.069 0.000 1.272 3 P CA -0.346 62.739 63.100 -0.024 0.000 0.819 3 P CB 0.809 32.468 31.700 -0.068 0.000 1.122 4 F N 0.000 119.950 119.950 -0.000 0.000 2.286 4 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 4 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 4 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 4 F HN 0.000 nan 8.300 nan 0.000 0.574