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_F 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 -0.501 120.069 120.570 -0.000 0.000 2.882 2 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 2 I C 0.658 176.775 176.117 -0.000 0.000 1.139 2 I CA -0.902 60.398 61.300 -0.000 0.000 1.379 2 I CB 0.183 38.183 38.000 -0.000 0.000 1.410 2 I HN 0.593 8.803 8.210 -0.000 0.000 0.594 3 L N 3.622 124.845 121.223 -0.000 0.000 2.554 3 L HA 0.264 4.604 4.340 -0.000 0.000 0.293 3 L C 0.736 177.606 176.870 -0.000 0.000 1.252 3 L CA 0.793 55.633 54.840 -0.000 0.000 0.862 3 L CB 0.153 42.212 42.059 -0.000 0.000 1.113 3 L HN 0.869 9.099 8.230 -0.000 0.000 0.510 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