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_M 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 3.411 122.711 119.300 -0.000 0.000 2.437 3 C HA 0.374 4.834 4.460 -0.000 0.000 0.307 3 C C -0.320 174.670 174.990 -0.000 0.000 1.093 3 C CA -0.673 58.345 59.018 -0.000 0.000 1.463 3 C CB 0.836 28.576 27.740 -0.000 0.000 1.926 3 C HN 0.457 8.687 8.230 -0.000 0.000 0.420 4 V N 5.774 125.688 119.914 -0.000 0.000 2.439 4 V HA 0.085 4.205 4.120 -0.000 0.000 0.271 4 V C 0.975 177.069 176.094 -0.000 0.000 1.040 4 V CA 0.638 62.938 62.300 -0.000 0.000 1.002 4 V CB 0.789 32.611 31.823 -0.000 0.000 1.000 4 V HN 0.820 9.010 8.190 -0.000 0.000 0.477 5 L N 5.089 126.312 121.223 -0.000 0.000 2.463 5 L HA 0.325 4.665 4.340 -0.000 0.000 0.219 5 L C 0.415 177.285 176.870 -0.000 0.000 1.088 5 L CA 0.630 55.470 54.840 -0.000 0.000 0.849 5 L CB 0.072 42.131 42.059 -0.000 0.000 1.012 5 L HN 0.449 8.679 8.230 -0.000 0.000 0.468 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