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 1smf_1_I DATA FIRST_RESID 9 DATA SEQUENCE cTKSIPPEc 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 9 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 9 c C 0.000 174.090 174.090 -0.000 0.000 1.270 9 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 9 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 10 T N -0.551 114.003 114.554 -0.000 0.000 2.813 10 T HA 0.044 4.394 4.350 -0.000 0.000 0.297 10 T C -0.144 174.556 174.700 -0.000 0.000 1.036 10 T CA -0.082 62.018 62.100 -0.000 0.000 1.044 10 T CB 0.538 69.406 68.868 -0.000 0.000 0.993 10 T HN 0.641 8.881 8.240 -0.000 0.000 0.535 11 K N 0.682 121.082 120.400 -0.000 0.000 2.811 11 K HA 0.192 4.512 4.320 -0.000 0.000 0.217 11 K C -0.588 176.012 176.600 -0.000 0.000 1.115 11 K CA -0.438 55.849 56.287 -0.000 0.000 1.179 11 K CB -0.265 32.235 32.500 -0.000 0.000 0.994 11 K HN 0.475 8.725 8.250 -0.000 0.000 0.464 12 S N -0.256 115.444 115.700 -0.000 0.000 2.672 12 S HA 0.126 4.596 4.470 -0.000 0.000 0.276 12 S C -0.396 174.204 174.600 -0.000 0.000 1.207 12 S CA -0.587 57.613 58.200 -0.000 0.000 1.002 12 S CB 1.821 65.021 63.200 -0.000 0.000 0.998 12 S HN -0.335 7.900 8.310 -0.000 0.075 0.542 13 I N 2.231 122.801 120.570 -0.000 0.000 2.328 13 I HA 0.111 4.281 4.170 -0.000 0.000 0.287 13 I C -1.338 174.779 176.117 -0.000 0.000 1.012 13 I CA -2.382 58.917 61.300 -0.000 0.000 1.195 13 I CB 0.966 38.966 38.000 -0.000 0.000 1.350 13 I HN 0.277 8.487 8.210 -0.000 0.000 0.464 14 P HA 0.424 4.844 4.420 -0.000 0.000 0.276 14 P C -2.781 174.519 177.300 -0.000 0.000 1.252 14 P CA -1.823 61.276 63.100 -0.000 0.000 0.802 14 P CB -0.215 31.485 31.700 -0.000 0.000 1.035 15 P HA 0.008 4.428 4.420 -0.000 0.000 0.274 15 P C -1.406 175.894 177.300 -0.000 0.000 1.231 15 P CA -0.499 62.601 63.100 -0.000 0.000 0.790 15 P CB 1.165 32.865 31.700 -0.000 0.000 0.951 16 E N 1.067 121.267 120.200 -0.000 0.000 2.102 16 E HA 0.357 4.707 4.350 -0.000 0.000 0.263 16 E C -0.626 175.974 176.600 -0.000 0.000 0.894 16 E CA -1.037 55.363 56.400 -0.000 0.000 0.746 16 E CB 1.444 31.144 29.700 -0.000 0.000 1.129 16 E HN 0.054 8.414 8.360 -0.000 0.000 0.416 17 c N 0.000 118.600 118.600 -0.000 0.000 2.653 17 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 17 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 17 c CB 0.000 42.510 42.510 -0.000 0.000 2.134 17 c HN 0.000 8.230 8.230 -0.000 0.000 0.568