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 1jq8_1_P DATA FIRST_RESID 1 DATA SEQUENCE LAIYS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.871 176.870 0.002 0.000 1.165 1 L CA 0.000 54.841 54.840 0.002 0.000 0.813 1 L CB 0.000 42.062 42.059 0.005 0.000 0.961 2 A N 2.204 125.028 122.820 0.007 0.000 2.555 2 A HA 0.428 4.748 4.320 -0.000 0.000 0.233 2 A C -0.040 177.553 177.584 0.015 0.000 1.060 2 A CA 0.667 52.711 52.037 0.011 0.000 0.759 2 A CB -0.064 18.946 19.000 0.017 0.000 0.995 2 A HN 0.674 nan 8.150 nan 0.000 0.506 3 I N 0.494 121.072 120.570 0.014 0.000 3.264 3 I HA 0.478 4.648 4.170 -0.000 0.000 0.315 3 I C -1.107 175.043 176.117 0.055 0.000 1.154 3 I CA -1.124 60.184 61.300 0.013 0.000 0.962 3 I CB 2.056 40.026 38.000 -0.049 0.000 1.265 3 I HN 0.806 nan 8.210 nan 0.000 0.463 4 Y N 3.821 124.121 120.300 -0.000 0.000 2.627 4 Y HA 0.427 4.977 4.550 -0.000 0.000 0.347 4 Y C 0.414 176.314 175.900 -0.000 0.000 1.099 4 Y CA -0.558 57.542 58.100 -0.000 0.000 1.408 4 Y CB -0.056 38.404 38.460 -0.000 0.000 1.247 4 Y HN 0.503 nan 8.280 nan 0.000 0.506 5 S N 0.000 115.708 115.700 0.013 0.000 0.000 5 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 5 S CA 0.000 58.169 58.200 -0.052 0.000 0.000 5 S CB 0.000 63.203 63.200 0.004 0.000 0.000 5 S HN 0.000 nan 8.310 nan 0.000 0.000