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 1url_1_B DATA FIRST_RESID 2 DATA SEQUENCE GHTWG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.906 174.900 0.010 0.000 0.946 2 G CA 0.000 45.112 45.100 0.019 0.000 0.502 3 H N -1.901 117.176 119.070 0.011 0.000 2.853 3 H HA 0.228 4.784 4.556 0.000 0.000 0.213 3 H C 2.145 177.452 175.328 -0.036 0.000 1.487 3 H CA 1.344 57.382 56.048 -0.016 0.000 1.091 3 H CB -1.707 nan 29.762 nan 0.000 1.402 3 H HN 1.600 nan 8.280 nan 0.000 0.421 4 T N -0.528 113.953 114.554 -0.121 0.000 10.555 4 T HA -0.397 3.953 4.350 0.000 0.000 0.353 4 T C 1.557 176.027 174.700 -0.384 0.000 1.522 4 T CA 4.033 65.947 62.100 -0.311 0.000 2.084 4 T CB -1.472 67.158 68.868 -0.397 0.000 2.477 4 T HN 1.038 nan 8.240 nan 0.000 0.766 5 W N 2.674 123.974 121.300 -0.000 0.000 2.770 5 W HA 0.395 5.055 4.660 -0.000 0.000 0.256 5 W C 1.669 178.188 176.519 -0.000 0.000 1.291 5 W CA 0.427 57.772 57.345 -0.000 0.000 1.396 5 W CB -0.394 29.066 29.460 -0.000 0.000 1.114 5 W HN 1.054 nan 8.180 nan 0.000 0.637 6 G N 0.000 108.898 108.800 0.163 0.000 0.000 6 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 6 G CA 0.000 45.164 45.100 0.106 0.000 0.000 6 G HN 0.000 nan 8.290 nan 0.000 0.000