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 1bk6_1_D DATA FIRST_RESID 127 DATA SEQUENCE AKKAA 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 127 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 127 A C 0.000 177.584 177.584 -0.000 0.000 1.274 127 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 127 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 128 K N 1.901 122.301 120.400 -0.000 0.000 2.316 128 K HA 0.339 4.659 4.320 -0.000 0.000 0.289 128 K C -0.630 175.970 176.600 -0.000 0.000 1.070 128 K CA 0.165 56.452 56.287 -0.000 0.000 0.928 128 K CB 0.872 33.372 32.500 -0.000 0.000 1.039 128 K HN 0.396 8.646 8.250 -0.000 0.000 0.480 129 K N 1.668 122.068 120.400 -0.000 0.000 2.265 129 K HA 0.422 4.742 4.320 -0.000 0.000 0.267 129 K C -0.509 176.091 176.600 -0.000 0.000 0.994 129 K CA -0.517 55.770 56.287 -0.000 0.000 0.860 129 K CB 1.745 34.245 32.500 -0.000 0.000 1.099 129 K HN 0.544 8.794 8.250 -0.000 0.000 0.448 130 A N 2.402 125.222 122.820 -0.000 0.000 2.324 130 A HA 0.918 5.238 4.320 -0.000 0.000 0.330 130 A C -0.634 176.950 177.584 -0.000 0.000 1.165 130 A CA -0.244 51.793 52.037 -0.000 0.000 0.813 130 A CB 1.096 20.096 19.000 -0.000 0.000 1.197 130 A HN 0.850 9.000 8.150 -0.000 0.000 0.484 131 A N 0.000 122.820 122.820 -0.000 0.000 0.000 131 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 131 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 131 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 131 A HN 0.000 8.150 8.150 -0.000 0.000 0.000