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 1m0v_9_B DATA FIRST_RESID 202 DATA SEQUENCE DEXDDPF 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 202 D HA 0.000 4.641 4.640 0.001 0.000 0.175 202 D C 0.000 176.300 176.300 -0.000 0.000 2.045 202 D CA 0.000 54.000 54.000 0.000 0.000 0.868 202 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 206 D N 0.853 121.276 120.400 0.038 0.000 2.252 206 D HA 0.292 4.960 4.640 0.047 0.000 0.245 206 D C -0.908 175.431 176.300 0.065 0.000 1.009 206 D CA -1.803 52.230 54.000 0.055 0.000 0.870 206 D CB 0.668 41.510 40.800 0.070 0.000 1.251 206 D HN -0.746 7.648 8.370 0.039 0.000 0.460 207 P HA -0.205 4.207 4.420 -0.013 0.000 0.209 207 P C 0.919 178.232 177.300 0.022 0.000 1.167 207 P CA 1.039 64.153 63.100 0.024 0.000 0.941 207 P CB 0.001 31.719 31.700 0.030 0.000 0.787 208 F N 0.000 119.950 119.950 -0.000 0.000 2.286 208 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 208 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 208 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 208 F HN 0.000 8.511 8.300 0.352 0.000 0.574