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_D 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 2.647 122.489 119.800 0.069 0.000 2.288 2 Q HA 0.378 4.718 4.340 -0.000 0.000 0.258 2 Q C -0.495 175.479 176.000 -0.044 0.000 0.957 2 Q CA -0.026 55.774 55.803 -0.005 0.000 0.919 2 Q CB 1.032 29.795 28.738 0.043 0.000 1.185 2 Q HN 0.317 nan 8.270 nan 0.000 0.408 3 S N 3.848 119.499 115.700 -0.082 0.000 2.564 3 S HA 0.214 4.684 4.470 -0.000 0.000 0.278 3 S C -0.500 174.080 174.600 -0.033 0.000 1.333 3 S CA -0.410 57.751 58.200 -0.064 0.000 1.048 3 S CB 0.630 63.783 63.200 -0.078 0.000 0.900 3 S HN 0.415 nan 8.310 nan 0.000 0.505 4 K N 2.846 123.232 120.400 -0.024 0.000 2.235 4 K HA 0.410 4.730 4.320 -0.000 0.000 0.266 4 K C -0.043 176.549 176.600 -0.013 0.000 0.980 4 K CA -0.401 55.877 56.287 -0.014 0.000 0.849 4 K CB 1.335 33.831 32.500 -0.007 0.000 1.098 4 K HN 0.487 nan 8.250 nan 0.000 0.445 5 L N 0.000 121.217 121.223 -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 54.834 54.840 -0.010 0.000 0.000 5 L CB 0.000 42.054 42.059 -0.008 0.000 0.000 5 L HN 0.000 nan 8.230 nan 0.000 0.000