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 1jht_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALGIGILTV 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 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 L N 1.518 122.741 121.223 -0.000 0.000 2.473 2 L HA 0.452 4.792 4.340 -0.000 0.000 0.268 2 L C 1.424 178.294 176.870 -0.000 0.000 1.215 2 L CA 0.397 55.237 54.840 -0.000 0.000 0.823 2 L CB 0.549 42.608 42.059 -0.000 0.000 1.099 2 L HN 0.969 9.199 8.230 -0.000 0.000 0.483 3 G N 0.727 109.527 108.800 -0.000 0.000 2.557 3 G HA2 0.624 4.584 3.960 -0.000 0.000 0.302 3 G HA3 0.624 4.584 3.960 -0.000 0.000 0.302 3 G C -0.789 174.111 174.900 -0.000 0.000 1.311 3 G CA -0.448 44.652 45.100 -0.000 0.000 1.030 3 G HN 0.561 8.851 8.290 -0.000 0.000 0.509 4 I N -5.208 115.362 120.570 -0.000 0.000 3.466 4 I HA 0.858 5.028 4.170 -0.000 0.000 0.311 4 I C 0.938 177.055 176.117 -0.000 0.000 1.155 4 I CA -0.634 60.666 61.300 -0.000 0.000 0.959 4 I CB 1.473 39.474 38.000 -0.000 0.000 1.332 4 I HN 1.450 9.660 8.210 -0.000 0.000 0.483 5 G N 1.181 109.981 108.800 -0.000 0.000 2.143 5 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 5 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 5 G C -0.299 174.601 174.900 -0.000 0.000 0.991 5 G CA 0.304 45.404 45.100 -0.000 0.000 0.689 5 G HN 0.607 8.897 8.290 -0.000 0.000 0.522 6 I N 1.462 122.032 120.570 -0.000 0.000 2.308 6 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 6 I C 0.947 177.064 176.117 -0.000 0.000 1.078 6 I CA -0.218 61.082 61.300 -0.000 0.000 1.292 6 I CB 0.687 38.687 38.000 -0.000 0.000 1.423 6 I HN 0.120 8.330 8.210 -0.000 0.000 0.493 7 L N 4.214 125.437 121.223 -0.000 0.000 2.387 7 L HA 0.450 4.790 4.340 -0.000 0.000 0.266 7 L C 0.873 177.743 176.870 -0.000 0.000 1.059 7 L CA -0.749 54.091 54.840 -0.000 0.000 0.801 7 L CB 1.151 43.211 42.059 -0.000 0.000 1.223 7 L HN 0.408 8.638 8.230 -0.000 0.000 0.456 8 T N 0.582 115.136 114.554 -0.000 0.000 2.898 8 T HA 0.308 4.658 4.350 -0.000 0.000 0.301 8 T C 0.170 174.870 174.700 -0.000 0.000 1.049 8 T CA -0.715 61.385 62.100 -0.000 0.000 1.095 8 T CB 0.889 69.757 68.868 -0.000 0.000 0.976 8 T HN 0.393 8.633 8.240 -0.000 0.000 0.539 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556