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_N 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 4.652 123.952 119.300 -0.000 0.000 2.250 3 C HA 0.372 4.832 4.460 -0.000 0.000 0.319 3 C C 0.140 175.130 174.990 -0.000 0.000 1.124 3 C CA -0.690 58.328 59.018 -0.000 0.000 1.527 3 C CB 0.448 28.188 27.740 -0.000 0.000 2.001 3 C HN 0.442 8.672 8.230 -0.000 0.000 0.435 4 V N 6.120 126.034 119.914 -0.000 0.000 2.415 4 V HA 0.073 4.193 4.120 -0.000 0.000 0.267 4 V C 1.016 177.110 176.094 -0.000 0.000 1.042 4 V CA 0.513 62.813 62.300 -0.000 0.000 1.000 4 V CB 0.674 32.497 31.823 -0.000 0.000 1.015 4 V HN 0.827 9.017 8.190 -0.000 0.000 0.478 5 L N 5.019 126.242 121.223 -0.000 0.000 2.416 5 L HA 0.304 4.644 4.340 -0.000 0.000 0.216 5 L C 0.414 177.284 176.870 -0.000 0.000 1.098 5 L CA 0.731 55.571 54.840 -0.000 0.000 0.840 5 L CB 0.036 42.095 42.059 -0.000 0.000 0.981 5 L HN 0.459 8.689 8.230 -0.000 0.000 0.462 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