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_F 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 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 V N 1.187 121.131 119.914 0.050 0.000 2.876 2 V HA 0.680 4.800 4.120 0.000 0.000 0.312 2 V C -2.353 173.783 176.094 0.070 0.000 1.085 2 V CA -0.986 61.347 62.300 0.055 0.000 0.945 2 V CB 1.595 33.458 31.823 0.067 0.000 1.017 2 V HN 0.910 nan 8.190 nan 0.000 0.428 3 P HA 0.745 nan 4.420 nan 0.000 0.282 3 P C -1.293 176.056 177.300 0.081 0.000 1.259 3 P CA -0.380 62.703 63.100 -0.028 0.000 0.826 3 P CB 0.733 32.397 31.700 -0.060 0.000 1.064 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