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 2x4q_1_C DATA FIRST_RESID 2 DATA SEQUENCE ILGXVFXV 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.102 176.117 -0.025 0.000 1.063 2 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 2 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 3 L N 2.864 124.065 121.223 -0.037 0.000 2.453 3 L HA 0.601 4.942 4.340 0.000 0.000 0.272 3 L C 1.076 177.929 176.870 -0.027 0.000 1.182 3 L CA 1.154 55.975 54.840 -0.033 0.000 0.858 3 L CB 0.869 42.893 42.059 -0.059 0.000 1.120 3 L HN 0.834 nan 8.230 nan 0.000 0.474 9 V N 0.000 119.933 119.914 0.031 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.301 62.300 0.001 0.000 1.235 9 V CB 0.000 31.854 31.823 0.052 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556