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 1t3e_1_P DATA FIRST_RESID 301 DATA SEQUENCE NAAKK 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 301 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 301 N C 0.000 175.510 175.510 -0.000 0.000 1.280 301 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 301 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 302 A N 0.244 123.064 122.820 -0.000 0.000 2.511 302 A HA 0.719 5.039 4.320 -0.000 0.000 0.242 302 A C 1.567 179.151 177.584 -0.000 0.000 1.069 302 A CA 0.852 52.889 52.037 -0.000 0.000 0.763 302 A CB -0.482 18.518 19.000 -0.000 0.000 1.001 302 A HN 2.258 10.408 8.150 -0.000 0.000 0.498 303 A N 2.788 125.608 122.820 -0.000 0.000 2.385 303 A HA 0.528 4.848 4.320 -0.000 0.000 0.197 303 A C 1.336 178.920 177.584 -0.000 0.000 1.531 303 A CA 2.165 54.202 52.037 -0.000 0.000 0.620 303 A CB -1.168 17.832 19.000 -0.000 0.000 1.090 303 A HN 2.705 10.855 8.150 -0.000 0.000 0.497 304 K N -2.935 117.465 120.400 -0.000 0.000 5.768 304 K HA 0.506 4.826 4.320 -0.000 0.000 0.816 304 K C -0.383 176.217 176.600 -0.000 0.000 2.295 304 K CA 1.781 58.068 56.287 -0.000 0.000 1.687 304 K CB -2.510 29.990 32.500 -0.000 0.000 2.715 304 K HN 2.519 10.769 8.250 -0.000 0.000 0.182 305 K N 0.000 120.400 120.400 -0.000 0.000 0.000 305 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 305 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 305 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 305 K HN 0.000 8.250 8.250 -0.000 0.000 0.000