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 1htm_1_E DATA FIRST_RESID 10 DATA SEQUENCE TATLCLGH 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.701 174.700 0.002 0.000 1.109 10 T CA 0.000 62.101 62.100 0.002 0.000 1.349 10 T CB 0.000 68.869 68.868 0.001 0.000 0.612 11 A N 1.302 124.124 122.820 0.002 0.000 2.605 11 A HA 0.800 5.120 4.320 -0.000 0.000 0.294 11 A C -0.776 176.810 177.584 0.003 0.000 1.062 11 A CA -0.733 51.305 52.037 0.002 0.000 0.682 11 A CB 1.653 20.654 19.000 0.002 0.000 1.278 11 A HN 0.654 nan 8.150 nan 0.000 0.410 12 T N 1.056 115.611 114.554 0.003 0.000 2.867 12 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 12 T C -0.968 173.735 174.700 0.004 0.000 1.000 12 T CA -0.068 62.033 62.100 0.003 0.000 1.042 12 T CB 0.935 69.805 68.868 0.002 0.000 0.973 12 T HN 0.769 nan 8.240 nan 0.000 0.465 13 L N 3.171 124.397 121.223 0.005 0.000 2.406 13 L HA 0.598 4.938 4.340 -0.000 0.000 0.272 13 L C -1.236 175.639 176.870 0.009 0.000 0.980 13 L CA -0.313 54.531 54.840 0.007 0.000 0.831 13 L CB 0.979 43.044 42.059 0.009 0.000 1.253 13 L HN 0.752 nan 8.230 nan 0.000 0.406 14 C N 5.075 124.379 119.300 0.007 0.000 2.411 14 C HA 0.893 5.353 4.460 -0.000 0.000 0.330 14 C C -0.878 174.119 174.990 0.011 0.000 1.224 14 C CA -0.792 58.230 59.018 0.006 0.000 1.770 14 C CB 0.816 28.555 27.740 -0.002 0.000 2.297 14 C HN 0.737 nan 8.230 nan 0.000 0.507 15 L N 1.745 122.978 121.223 0.017 0.000 3.535 15 L HA 0.624 4.964 4.340 -0.000 0.000 0.231 15 L C -0.490 176.413 176.870 0.056 0.000 0.986 15 L CA -0.163 54.699 54.840 0.036 0.000 1.318 15 L CB -0.519 41.580 42.059 0.066 0.000 1.793 15 L HN 0.779 nan 8.230 nan 0.000 0.685 16 G N -0.254 108.531 108.800 -0.023 0.000 2.542 16 G HA2 0.792 4.752 3.960 -0.000 0.000 0.311 16 G HA3 0.792 4.752 3.960 -0.000 0.000 0.311 16 G C -1.368 173.432 174.900 -0.167 0.000 1.298 16 G CA -0.494 44.601 45.100 -0.008 0.000 0.973 16 G HN 0.522 nan 8.290 nan 0.000 0.487 17 H N 0.000 119.070 119.070 -0.000 0.000 2.539 17 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 17 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 17 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 17 H HN 0.000 nan 8.280 nan 0.000 0.496