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 1fch_1_C DATA FIRST_RESID 1 DATA SEQUENCE YQSKL 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 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 Q N 1.653 121.530 119.800 0.128 0.000 2.352 2 Q HA 0.557 4.897 4.340 -0.000 0.000 0.260 2 Q C -0.765 175.282 176.000 0.078 0.000 0.976 2 Q CA 0.067 55.914 55.803 0.073 0.000 0.881 2 Q CB 0.775 29.542 28.738 0.049 0.000 1.235 2 Q HN 0.705 nan 8.270 nan 0.000 0.419 3 S N 2.641 118.371 115.700 0.051 0.000 2.638 3 S HA 0.441 4.911 4.470 -0.000 0.000 0.298 3 S C -1.044 173.573 174.600 0.028 0.000 1.111 3 S CA -0.966 57.258 58.200 0.039 0.000 1.027 3 S CB 1.192 64.411 63.200 0.032 0.000 1.064 3 S HN 0.447 nan 8.310 nan 0.000 0.525 4 K N 2.173 122.586 120.400 0.022 0.000 2.262 4 K HA 0.394 4.714 4.320 -0.000 0.000 0.282 4 K C -0.086 176.521 176.600 0.012 0.000 1.066 4 K CA -0.197 56.100 56.287 0.016 0.000 0.901 4 K CB 0.577 33.085 32.500 0.013 0.000 1.089 4 K HN 0.497 nan 8.250 nan 0.000 0.476 5 L N 0.000 121.230 121.223 0.011 0.000 0.000 5 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 5 L CA 0.000 54.845 54.840 0.008 0.000 0.000 5 L CB 0.000 42.063 42.059 0.007 0.000 0.000 5 L HN 0.000 nan 8.230 nan 0.000 0.000