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 2ovr_1_C DATA FIRST_RESID 58 DATA SEQUENCE SLIPXPDK 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 58 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 58 S C 0.000 174.600 174.600 -0.000 0.000 1.055 58 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 58 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 59 L N 2.213 123.436 121.223 -0.000 0.000 3.141 59 L HA 0.553 4.893 4.340 -0.000 0.000 0.263 59 L C -0.384 176.486 176.870 -0.000 0.000 1.312 59 L CA -0.064 54.776 54.840 -0.000 0.000 1.012 59 L CB 0.048 42.107 42.059 -0.000 0.000 1.408 59 L HN 0.683 8.913 8.230 -0.000 0.000 0.559 60 I N 1.544 122.114 120.570 -0.000 0.000 2.395 60 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 60 I C -0.976 175.141 176.117 -0.000 0.000 1.023 60 I CA -1.304 59.996 61.300 -0.000 0.000 1.350 60 I CB 1.044 39.044 38.000 -0.000 0.000 1.409 60 I HN 0.209 8.419 8.210 -0.000 0.000 0.507 64 D N 0.521 120.921 120.400 -0.000 0.000 2.360 64 D HA 0.395 5.035 4.640 -0.000 0.000 0.289 64 D C 0.024 176.324 176.300 -0.000 0.000 1.183 64 D CA -0.088 53.912 54.000 -0.000 0.000 1.082 64 D CB 0.655 41.455 40.800 -0.000 0.000 1.146 64 D HN 0.295 8.665 8.370 -0.000 0.000 0.545 65 K N 0.000 120.400 120.400 -0.000 0.000 2.780 65 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 65 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 65 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 65 K HN 0.000 8.250 8.250 -0.000 0.000 0.543