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 2jp5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATWLPPR 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 4.325 4.320 0.008 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 T N -2.775 111.795 114.554 0.027 0.000 2.792 2 T HA 0.089 4.473 4.350 0.057 0.000 0.303 2 T C -1.845 172.933 174.700 0.129 0.000 1.310 2 T CA -0.436 61.711 62.100 0.077 0.000 1.007 2 T CB 1.000 69.930 68.868 0.103 0.000 1.335 2 T HN 0.214 8.466 8.240 0.019 0.000 0.504 3 W N 2.408 123.708 121.300 -0.000 0.000 3.725 3 W HA -0.102 4.558 4.660 -0.000 0.000 0.438 3 W C -1.561 174.958 176.519 -0.000 0.000 1.815 3 W CA -0.266 57.079 57.345 -0.000 0.000 0.580 3 W CB -0.303 29.157 29.460 -0.000 0.000 2.873 3 W HN -0.089 8.233 8.180 0.237 0.000 0.641 4 L N 5.587 126.628 121.223 -0.304 0.000 2.261 4 L HA 0.310 4.271 4.340 -0.631 0.000 0.289 4 L C -1.388 174.991 176.870 -0.819 0.000 1.059 4 L CA -2.412 52.109 54.840 -0.532 0.000 0.816 4 L CB -0.263 41.663 42.059 -0.222 0.000 1.191 4 L HN -0.191 8.034 8.230 -0.007 0.000 0.431 5 P HA 0.318 4.182 4.420 -0.927 0.000 0.276 5 P C -2.299 174.816 177.300 -0.308 0.000 1.230 5 P CA -1.830 60.741 63.100 -0.882 0.000 0.776 5 P CB -0.274 31.001 31.700 -0.708 0.000 0.888 6 P HA 0.051 4.434 4.420 -0.061 0.000 0.276 6 P C -0.685 176.595 177.300 -0.034 0.000 1.235 6 P CA -0.227 62.849 63.100 -0.040 0.000 0.772 6 P CB 0.423 32.138 31.700 0.025 0.000 0.871 7 R N 0.000 120.476 120.500 -0.040 0.000 2.786 7 R HA 0.000 4.321 4.340 -0.031 0.000 0.208 7 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 7 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 7 R HN 0.000 8.243 8.270 -0.045 0.000 0.535