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 1n4s_1_O DATA FIRST_RESID 308 DATA SEQUENCE CVIL 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 308 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 308 C C 0.000 174.990 174.990 -0.000 0.000 1.270 308 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 308 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 309 V N 3.842 123.756 119.914 -0.000 0.000 2.490 309 V HA -0.088 4.032 4.120 -0.000 0.000 0.250 309 V C 1.497 177.591 176.094 -0.000 0.000 1.061 309 V CA 2.582 64.882 62.300 -0.000 0.000 1.064 309 V CB -0.621 31.202 31.823 -0.000 0.000 0.670 309 V HN 0.937 9.127 8.190 -0.000 0.000 0.461 310 I N -3.254 117.316 120.570 -0.000 0.000 3.956 310 I HA 0.500 4.670 4.170 -0.000 0.000 0.333 310 I C 0.483 176.600 176.117 -0.000 0.000 1.302 310 I CA 0.027 61.327 61.300 -0.000 0.000 1.122 310 I CB 0.135 38.135 38.000 -0.000 0.000 1.013 310 I HN 0.191 8.401 8.210 -0.000 0.000 0.405 311 L N 0.000 121.223 121.223 -0.000 0.000 2.949 311 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 311 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 311 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 311 L HN 0.000 8.230 8.230 -0.000 0.000 0.502