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 1pcg_1_E DATA FIRST_RESID 1 DATA SEQUENCE KXILCRLLQ 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 L N 2.013 123.236 121.223 -0.000 0.000 2.017 4 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 4 L C 2.424 179.294 176.870 -0.000 0.000 1.073 4 L CA 2.504 57.344 54.840 -0.000 0.000 0.745 4 L CB -0.446 41.613 42.059 -0.000 0.000 0.894 4 L HN 0.468 8.698 8.230 -0.000 0.000 0.432 5 C N -0.067 119.233 119.300 -0.000 0.000 2.419 5 C HA -0.098 4.362 4.460 -0.000 0.000 0.281 5 C C 2.701 177.691 174.990 -0.000 0.000 1.336 5 C CA 0.684 59.702 59.018 -0.000 0.000 1.770 5 C CB -1.338 26.402 27.740 -0.000 0.000 1.929 5 C HN 0.504 8.734 8.230 -0.000 0.000 0.509 6 R N 0.529 121.029 120.500 -0.000 0.000 2.080 6 R HA 0.088 4.428 4.340 -0.000 0.000 0.222 6 R C 2.133 178.433 176.300 -0.000 0.000 1.107 6 R CA 0.830 56.930 56.100 -0.000 0.000 0.980 6 R CB -0.584 29.716 30.300 -0.000 0.000 0.879 6 R HN 0.455 8.725 8.270 -0.000 0.000 0.439 7 L N 1.129 122.352 121.223 -0.000 0.000 2.131 7 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 7 L C 2.290 179.160 176.870 -0.000 0.000 1.092 7 L CA 1.109 55.949 54.840 -0.000 0.000 0.759 7 L CB -0.280 41.779 42.059 -0.000 0.000 0.903 7 L HN 0.166 8.396 8.230 -0.000 0.000 0.435 8 L N -0.926 120.297 121.223 -0.000 0.000 2.478 8 L HA -0.075 4.265 4.340 -0.000 0.000 0.223 8 L C 1.394 178.264 176.870 -0.000 0.000 1.140 8 L CA -0.213 54.627 54.840 -0.000 0.000 0.842 8 L CB -0.184 41.875 42.059 -0.000 0.000 0.953 8 L HN 0.287 8.517 8.230 -0.000 0.000 0.452 9 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 9 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 9 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 9 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 9 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481