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 1tnz_1_Q DATA FIRST_RESID 2 DATA SEQUENCE RCVLL 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 C N 4.816 124.116 119.300 -0.000 0.000 2.250 3 C HA 0.399 4.859 4.460 -0.000 0.000 0.319 3 C C 0.008 174.998 174.990 -0.000 0.000 1.124 3 C CA -0.648 58.370 59.018 -0.000 0.000 1.527 3 C CB 0.502 28.242 27.740 -0.000 0.000 2.001 3 C HN 0.443 8.673 8.230 -0.000 0.000 0.435 4 V N 6.155 126.069 119.914 -0.000 0.000 2.455 4 V HA 0.128 4.248 4.120 -0.000 0.000 0.273 4 V C 0.492 176.586 176.094 -0.000 0.000 1.045 4 V CA 0.122 62.422 62.300 -0.000 0.000 0.976 4 V CB 0.846 32.669 31.823 -0.000 0.000 0.993 4 V HN 0.753 8.943 8.190 -0.000 0.000 0.475 5 L N 5.755 126.978 121.223 -0.000 0.000 2.808 5 L HA 0.527 4.867 4.340 -0.000 0.000 0.246 5 L C 0.084 176.954 176.870 -0.000 0.000 1.153 5 L CA 0.752 55.592 54.840 -0.000 0.000 0.956 5 L CB -0.597 41.462 42.059 -0.000 0.000 1.270 5 L HN 0.426 8.656 8.230 -0.000 0.000 0.528 6 L N 0.000 121.223 121.223 -0.000 0.000 0.000 6 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 6 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 6 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 6 L HN 0.000 8.230 8.230 -0.000 0.000 0.000