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 1tp3_1_B DATA FIRST_RESID 420 DATA SEQUENCE KKETPV 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 420 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 420 K C 0.000 176.600 176.600 -0.000 0.000 0.988 420 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 420 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 421 K N 0.716 121.116 120.400 -0.000 0.000 6.984 421 K HA -0.116 4.204 4.320 -0.000 0.000 0.664 421 K C -1.301 175.299 176.600 -0.000 0.000 2.558 421 K CA 0.864 57.151 56.287 -0.000 0.000 1.934 421 K CB -0.395 32.105 32.500 -0.000 0.000 2.338 421 K HN 0.694 8.944 8.250 -0.000 0.000 0.216 422 E N 2.344 122.544 120.200 -0.000 0.000 2.246 422 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 422 E C -1.369 175.231 176.600 -0.000 0.000 0.880 422 E CA -0.613 55.787 56.400 -0.000 0.000 0.762 422 E CB 2.004 31.704 29.700 -0.000 0.000 1.180 422 E HN 0.455 8.815 8.360 -0.000 0.000 0.416 423 T N 4.211 118.765 114.554 -0.000 0.000 2.848 423 T HA 0.474 4.824 4.350 -0.000 0.000 0.285 423 T C -2.447 172.253 174.700 -0.000 0.000 0.995 423 T CA -1.221 60.879 62.100 -0.000 0.000 0.970 423 T CB 1.545 70.413 68.868 -0.000 0.000 0.976 423 T HN 0.290 8.530 8.240 -0.000 0.000 0.441 424 P HA 0.547 4.967 4.420 -0.000 0.000 0.286 424 P C -0.742 176.558 177.300 -0.000 0.000 1.269 424 P CA -0.568 62.532 63.100 -0.000 0.000 0.787 424 P CB 0.712 32.411 31.700 -0.000 0.000 0.920 425 V N 0.000 119.914 119.914 -0.000 0.000 2.409 425 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 425 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 425 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 425 V HN 0.000 8.190 8.190 -0.000 0.000 0.556