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_R 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 4.434 123.734 119.300 -0.000 0.000 2.264 3 C HA 0.449 4.909 4.460 -0.000 0.000 0.322 3 C C -0.114 174.876 174.990 -0.000 0.000 1.210 3 C CA -0.656 58.362 59.018 -0.000 0.000 1.539 3 C CB 0.729 28.469 27.740 -0.000 0.000 2.167 3 C HN 0.435 8.665 8.230 -0.000 0.000 0.463 4 V N 6.432 126.346 119.914 -0.000 0.000 2.368 4 V HA 0.165 4.285 4.120 -0.000 0.000 0.266 4 V C 0.826 176.920 176.094 -0.000 0.000 1.045 4 V CA 0.134 62.434 62.300 -0.000 0.000 0.899 4 V CB 0.718 32.541 31.823 -0.000 0.000 1.006 4 V HN 0.837 9.027 8.190 -0.000 0.000 0.470 5 L N 4.518 125.741 121.223 -0.000 0.000 2.416 5 L HA 0.317 4.657 4.340 -0.000 0.000 0.216 5 L C 0.450 177.320 176.870 -0.000 0.000 1.098 5 L CA 0.748 55.588 54.840 -0.000 0.000 0.840 5 L CB -0.045 42.014 42.059 -0.000 0.000 0.981 5 L HN 0.453 8.683 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