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 1py1_1_F DATA FIRST_RESID 2 DATA SEQUENCE DDIXLLK 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 2 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 D N -0.452 119.948 120.400 -0.000 0.000 2.592 3 D HA 0.473 5.113 4.640 -0.000 0.000 0.263 3 D C -0.530 175.770 176.300 -0.000 0.000 1.132 3 D CA -0.527 53.473 54.000 -0.000 0.000 0.996 3 D CB 1.664 42.464 40.800 -0.000 0.000 1.442 3 D HN -0.267 8.103 8.370 -0.000 0.000 0.486 7 L N 4.959 126.182 121.223 -0.000 0.000 2.667 7 L HA 0.019 4.359 4.340 -0.000 0.000 0.278 7 L C 0.749 177.619 176.870 -0.000 0.000 1.217 7 L CA 0.477 55.317 54.840 -0.000 0.000 0.935 7 L CB -0.034 42.025 42.059 -0.000 0.000 1.193 7 L HN 0.675 8.905 8.230 -0.000 0.000 0.493 8 K N 0.000 120.400 120.400 -0.000 0.000 2.780 8 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 8 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 8 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 8 K HN 0.000 8.250 8.250 -0.000 0.000 0.543