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 1obz_1_P DATA FIRST_RESID 5 DATA SEQUENCE DSVF 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.349 176.300 0.082 0.000 2.045 5 D CA 0.000 54.085 54.000 0.142 0.000 0.868 5 D CB 0.000 40.989 40.800 0.315 0.000 0.688 6 S N -0.514 115.205 115.700 0.032 0.000 2.625 6 S HA 0.551 5.072 4.470 0.085 0.000 0.262 6 S C 0.223 174.730 174.600 -0.154 0.000 1.223 6 S CA -0.854 57.284 58.200 -0.103 0.000 0.993 6 S CB 0.306 63.383 63.200 -0.205 0.000 1.051 6 S HN 0.321 nan 8.310 nan 0.000 0.562 7 V N 1.504 121.286 119.914 -0.220 0.000 2.614 7 V HA 0.367 4.537 4.120 0.085 0.000 0.291 7 V C -0.583 175.243 176.094 -0.447 0.000 1.049 7 V CA 0.114 62.304 62.300 -0.184 0.000 1.038 7 V CB -0.358 31.398 31.823 -0.111 0.000 0.980 7 V HN 0.643 nan 8.190 nan 0.000 0.481 8 F N 0.000 119.950 119.950 -0.000 0.000 2.286 8 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 8 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 8 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 8 F HN 0.000 nan 8.300 nan 0.000 0.574