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 1oxn_1_F DATA FIRST_RESID 1 DATA SEQUENCE AEAV 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 E N 0.743 120.943 120.200 -0.000 0.000 2.340 2 E HA 0.765 5.115 4.350 -0.000 0.000 0.273 2 E C -0.081 176.520 176.600 -0.000 0.000 0.891 2 E CA -0.521 55.879 56.400 -0.000 0.000 0.757 2 E CB 1.947 31.647 29.700 -0.000 0.000 1.231 2 E HN 1.591 9.951 8.360 -0.000 0.000 0.439 3 A N 1.607 124.427 122.820 -0.000 0.000 2.466 3 A HA 0.362 4.682 4.320 -0.000 0.000 0.238 3 A C 0.261 177.845 177.584 -0.000 0.000 1.074 3 A CA -0.497 51.540 52.037 -0.000 0.000 0.774 3 A CB 0.662 19.662 19.000 -0.000 0.000 1.015 3 A HN 0.516 8.666 8.150 -0.000 0.000 0.498 4 V N 0.000 119.914 119.914 -0.000 0.000 2.409 4 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 4 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 4 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 4 V HN 0.000 8.190 8.190 -0.000 0.000 0.556