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_M DATA FIRST_RESID 108 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 108 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 108 C C 0.000 174.990 174.990 -0.000 0.000 1.270 108 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 108 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 109 V N 3.768 123.682 119.914 -0.000 0.000 2.490 109 V HA -0.069 4.051 4.120 -0.000 0.000 0.250 109 V C 1.468 177.562 176.094 -0.000 0.000 1.061 109 V CA 2.546 64.846 62.300 -0.000 0.000 1.064 109 V CB -0.609 31.214 31.823 -0.000 0.000 0.670 109 V HN 0.930 9.120 8.190 -0.000 0.000 0.461 110 I N -3.270 117.300 120.570 -0.000 0.000 4.018 110 I HA 0.497 4.667 4.170 -0.000 0.000 0.337 110 I C 0.488 176.605 176.117 -0.000 0.000 1.327 110 I CA 0.030 61.330 61.300 -0.000 0.000 1.100 110 I CB 0.164 38.164 38.000 -0.000 0.000 1.025 110 I HN 0.183 8.393 8.210 -0.000 0.000 0.396 111 L N 0.000 121.223 121.223 -0.000 0.000 2.949 111 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 111 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 111 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 111 L HN 0.000 8.230 8.230 -0.000 0.000 0.502