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 1u8p_1_C DATA FIRST_RESID 1 DATA SEQUENCE EcDKWcS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.584 176.600 -0.027 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 2 c N 1.171 119.754 118.600 -0.030 0.000 2.676 2 c HA 0.202 4.772 4.570 0.000 0.000 0.416 2 c C 0.772 174.829 174.090 -0.055 0.000 1.299 2 c CA 0.753 57.064 56.329 -0.030 0.000 2.048 2 c CB -0.498 41.999 42.510 -0.023 0.000 2.713 2 c HN 0.747 nan 8.230 nan 0.000 0.624 3 D N 1.705 122.077 120.400 -0.047 0.000 2.346 3 D HA -0.009 4.631 4.640 0.000 0.000 0.236 3 D C 1.224 177.408 176.300 -0.194 0.000 1.259 3 D CA 0.369 54.316 54.000 -0.088 0.000 0.898 3 D CB 0.524 41.316 40.800 -0.013 0.000 1.178 3 D HN 0.619 nan 8.370 nan 0.000 0.457 4 K N 0.680 120.832 120.400 -0.413 0.000 2.147 4 K HA -0.101 4.219 4.320 0.000 0.000 0.205 4 K C 0.550 176.710 176.600 -0.734 0.000 1.049 4 K CA 0.961 56.817 56.287 -0.718 0.000 0.936 4 K CB -0.065 31.707 32.500 -1.213 0.000 0.722 4 K HN 0.582 nan 8.250 nan 0.000 0.446 5 W N 0.733 122.033 121.300 -0.000 0.000 3.121 5 W HA 0.277 4.937 4.660 -0.000 0.000 0.441 5 W C -0.097 176.422 176.519 -0.000 0.000 0.878 5 W CA -1.397 55.948 57.345 -0.000 0.000 2.101 5 W CB -0.415 29.045 29.460 -0.000 0.000 1.067 5 W HN -0.101 nan 8.180 nan 0.000 0.834 6 c N 0.513 119.174 118.600 0.101 0.000 2.480 6 c HA 0.653 5.223 4.570 0.000 0.000 0.344 6 c C 1.354 175.484 174.090 0.067 0.000 1.380 6 c CA 0.231 56.602 56.329 0.070 0.000 2.386 6 c CB 0.816 43.338 42.510 0.020 0.000 2.210 6 c HN 0.526 nan 8.230 nan 0.000 0.640 7 S N 0.000 115.729 115.700 0.048 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.224 58.200 0.039 0.000 1.107 7 S CB 0.000 63.218 63.200 0.030 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517