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_P 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 4.214 123.514 119.300 -0.000 0.000 2.301 3 C HA 0.392 4.852 4.460 -0.000 0.000 0.313 3 C C -0.088 174.902 174.990 -0.000 0.000 1.121 3 C CA -0.668 58.350 59.018 -0.000 0.000 1.507 3 C CB 0.666 28.406 27.740 -0.000 0.000 1.975 3 C HN 0.447 8.677 8.230 -0.000 0.000 0.425 4 V N 6.006 125.920 119.914 -0.000 0.000 2.470 4 V HA 0.108 4.228 4.120 -0.000 0.000 0.276 4 V C 0.912 177.006 176.094 -0.000 0.000 1.040 4 V CA 0.526 62.826 62.300 -0.000 0.000 1.008 4 V CB 0.827 32.650 31.823 -0.000 0.000 0.990 4 V HN 0.820 9.010 8.190 -0.000 0.000 0.477 5 L N 4.754 125.977 121.223 -0.000 0.000 2.515 5 L HA 0.354 4.694 4.340 -0.000 0.000 0.223 5 L C 0.417 177.287 176.870 -0.000 0.000 1.079 5 L CA 0.527 55.367 54.840 -0.000 0.000 0.857 5 L CB 0.115 42.174 42.059 -0.000 0.000 1.050 5 L HN 0.443 8.673 8.230 -0.000 0.000 0.476 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