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 2ojx_1_E DATA FIRST_RESID 1 DATA SEQUENCE LLCSTPN 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 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2 L N 1.152 122.375 121.223 -0.000 0.000 0.585 2 L HA -0.034 4.306 4.340 -0.000 0.000 0.356 2 L C -0.689 176.181 176.870 -0.000 0.000 1.004 2 L CA 0.956 55.796 54.840 -0.000 0.000 1.223 2 L CB -1.168 40.891 42.059 -0.000 0.000 0.012 2 L HN 1.312 9.542 8.230 -0.000 0.000 0.091 3 C N -0.819 118.481 119.300 -0.000 0.000 3.292 3 C HA 0.480 4.940 4.460 -0.000 0.000 0.338 3 C C 1.432 176.422 174.990 -0.000 0.000 1.323 3 C CA -0.138 58.880 59.018 -0.000 0.000 1.232 3 C CB 1.230 28.970 27.740 -0.000 0.000 1.517 3 C HN 1.300 9.530 8.230 -0.000 0.000 0.470 4 S N 0.513 116.213 115.700 -0.000 0.000 2.448 4 S HA -0.168 4.302 4.470 -0.000 0.000 0.247 4 S C 1.139 175.739 174.600 -0.000 0.000 1.033 4 S CA 2.464 60.663 58.200 -0.000 0.000 1.003 4 S CB -0.995 62.205 63.200 -0.000 0.000 0.786 4 S HN 2.156 10.466 8.310 -0.000 0.000 0.495 5 T N -0.477 114.077 114.554 -0.000 0.000 5.994 5 T HA -0.088 4.262 4.350 -0.000 0.000 0.274 5 T C -2.309 172.391 174.700 -0.000 0.000 2.193 5 T CA 0.721 62.821 62.100 -0.000 0.000 3.720 5 T CB -2.412 66.456 68.868 -0.000 0.000 0.819 5 T HN 0.466 8.706 8.240 -0.000 0.000 0.963 6 P HA 0.541 4.961 4.420 -0.000 0.000 0.268 6 P C 0.432 177.732 177.300 -0.000 0.000 1.204 6 P CA 0.499 63.599 63.100 -0.000 0.000 0.768 6 P CB 0.388 32.088 31.700 -0.000 0.000 0.842 7 N N 0.000 118.700 118.700 -0.000 0.000 1.763 7 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 7 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 7 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 7 N HN 0.000 8.380 8.380 -0.000 0.000 0.667