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 2x4n_1_C DATA FIRST_RESID 1 DATA SEQUENCE KILGXXXXV 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 I N -0.463 120.107 120.570 -0.000 0.000 3.004 2 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 2 I C 0.305 176.422 176.117 -0.000 0.000 1.144 2 I CA -0.844 60.456 61.300 -0.000 0.000 1.353 2 I CB 0.374 38.374 38.000 -0.000 0.000 1.417 2 I HN 0.536 8.746 8.210 -0.000 0.000 0.602 3 L N 3.864 125.087 121.223 -0.000 0.000 2.584 3 L HA 0.332 4.672 4.340 -0.000 0.000 0.272 3 L C 0.525 177.395 176.870 -0.000 0.000 1.195 3 L CA 0.836 55.676 54.840 -0.000 0.000 0.920 3 L CB 0.016 42.075 42.059 -0.000 0.000 1.173 3 L HN 0.845 9.075 8.230 -0.000 0.000 0.489 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556