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_O 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 3.790 123.090 119.300 -0.000 0.000 2.316 3 C HA 0.452 4.912 4.460 -0.000 0.000 0.324 3 C C -0.285 174.705 174.990 -0.000 0.000 1.226 3 C CA -0.673 58.345 59.018 -0.000 0.000 1.450 3 C CB 1.054 28.794 27.740 -0.000 0.000 2.123 3 C HN 0.462 8.692 8.230 -0.000 0.000 0.454 4 V N 6.456 126.370 119.914 -0.000 0.000 2.389 4 V HA 0.138 4.258 4.120 -0.000 0.000 0.264 4 V C 0.918 177.012 176.094 -0.000 0.000 1.049 4 V CA 0.277 62.578 62.300 -0.000 0.000 0.932 4 V CB 0.758 32.581 31.823 -0.000 0.000 1.011 4 V HN 0.838 9.028 8.190 -0.000 0.000 0.475 5 L N 4.791 126.014 121.223 -0.000 0.000 2.375 5 L HA 0.276 4.616 4.340 -0.000 0.000 0.215 5 L C 0.437 177.307 176.870 -0.000 0.000 1.108 5 L CA 0.858 55.698 54.840 -0.000 0.000 0.830 5 L CB -0.059 42.000 42.059 -0.000 0.000 0.959 5 L HN 0.450 8.680 8.230 -0.000 0.000 0.457 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