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 3emh_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARAEVH 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 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 R N -0.157 120.343 120.500 0.000 0.000 2.154 2 R HA -0.208 4.132 4.340 -0.001 0.000 0.248 2 R C 1.800 178.106 176.300 0.010 0.000 1.155 2 R CA 2.439 58.542 56.100 0.004 0.000 0.979 2 R CB -0.330 29.970 30.300 -0.000 0.000 0.869 2 R HN 1.038 nan 8.270 nan 0.000 0.452 3 A N 0.240 123.065 122.820 0.009 0.000 2.216 3 A HA -0.043 4.277 4.320 -0.001 0.000 0.214 3 A C 0.072 177.665 177.584 0.015 0.000 1.160 3 A CA 0.711 52.754 52.037 0.010 0.000 0.725 3 A CB -0.074 18.930 19.000 0.008 0.000 0.784 3 A HN 0.424 nan 8.150 nan 0.000 0.472 4 E N -0.669 119.543 120.200 0.020 0.000 2.207 4 E HA 0.476 4.825 4.350 -0.001 0.000 0.270 4 E C -1.160 175.465 176.600 0.042 0.000 0.927 4 E CA -0.958 55.459 56.400 0.028 0.000 0.799 4 E CB 2.216 31.934 29.700 0.030 0.000 1.172 4 E HN 0.013 nan 8.360 nan 0.000 0.404 5 V N 2.517 122.455 119.914 0.040 0.000 2.614 5 V HA 0.053 4.173 4.120 -0.001 0.000 0.291 5 V C 0.078 176.222 176.094 0.084 0.000 1.049 5 V CA 0.036 62.366 62.300 0.051 0.000 1.038 5 V CB 0.502 32.339 31.823 0.023 0.000 0.980 5 V HN 0.642 nan 8.190 nan 0.000 0.481 6 H N 0.000 119.070 119.070 -0.000 0.000 2.539 6 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 6 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 6 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 6 H HN 0.000 nan 8.280 nan 0.000 0.496