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_N DATA FIRST_RESID 208 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 208 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 208 C C 0.000 174.990 174.990 -0.000 0.000 1.270 208 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 208 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 209 V N 3.818 123.732 119.914 -0.000 0.000 2.490 209 V HA -0.075 4.045 4.120 -0.000 0.000 0.250 209 V C 1.498 177.592 176.094 -0.000 0.000 1.061 209 V CA 2.553 64.853 62.300 -0.000 0.000 1.064 209 V CB -0.619 31.204 31.823 -0.000 0.000 0.670 209 V HN 0.935 9.125 8.190 -0.000 0.000 0.461 210 I N -3.161 117.409 120.570 -0.000 0.000 3.956 210 I HA 0.499 4.669 4.170 -0.000 0.000 0.333 210 I C 0.481 176.598 176.117 -0.000 0.000 1.302 210 I CA 0.056 61.356 61.300 -0.000 0.000 1.122 210 I CB 0.120 38.120 38.000 -0.000 0.000 1.013 210 I HN 0.190 8.400 8.210 -0.000 0.000 0.405 211 L N 0.000 121.223 121.223 -0.000 0.000 2.949 211 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 211 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 211 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 211 L HN 0.000 8.230 8.230 -0.000 0.000 0.502