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 2q8y_1_B DATA FIRST_RESID 215 DATA SEQUENCE QYFMXEXVA 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 215 Q HA 0.000 nan 4.340 nan 0.000 0.214 215 Q C 0.000 175.793 176.000 -0.345 0.000 1.003 215 Q CA 0.000 55.634 55.803 -0.281 0.000 1.022 215 Q CB 0.000 28.428 28.738 -0.517 0.000 1.108 216 Y N -0.722 119.379 120.300 -0.332 0.000 2.500 216 Y HA 0.268 4.839 4.550 0.035 0.000 0.270 216 Y C 0.897 176.375 175.900 -0.703 0.000 1.134 216 Y CA 0.496 58.199 58.100 -0.662 0.000 1.293 216 Y CB 0.526 38.347 38.460 -1.065 0.000 1.063 216 Y HN 0.123 nan 8.280 nan 0.000 0.534 217 F N -1.801 118.224 119.950 0.125 0.000 2.688 217 F HA 0.298 4.795 4.527 -0.049 0.000 0.310 217 F C 0.658 176.485 175.800 0.045 0.000 1.098 217 F CA -0.439 57.610 58.000 0.081 0.000 1.228 217 F CB -0.193 38.849 39.000 0.070 0.000 1.042 217 F HN -0.183 nan 8.300 nan 0.000 0.557 223 A N 0.000 122.820 122.820 -0.001 0.000 2.254 223 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 223 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 223 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486