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 1d8e_1_P DATA FIRST_RESID 6 DATA SEQUENCE TKCVIM 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 6 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 6 T C 0.000 174.700 174.700 -0.000 0.000 1.109 6 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 6 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 7 K N -0.717 119.683 120.400 -0.000 0.000 2.331 7 K HA 0.861 5.181 4.320 -0.000 0.000 0.238 7 K C -0.898 175.702 176.600 -0.000 0.000 1.058 7 K CA -1.219 55.068 56.287 -0.000 0.000 0.871 7 K CB 1.817 34.317 32.500 -0.000 0.000 1.292 7 K HN 0.699 8.949 8.250 -0.000 0.000 0.470 8 C N 2.220 121.520 119.300 -0.000 0.000 2.250 8 C HA 0.287 4.747 4.460 -0.000 0.000 0.319 8 C C 1.368 176.358 174.990 -0.000 0.000 1.124 8 C CA -0.623 58.395 59.018 -0.000 0.000 1.527 8 C CB -0.755 26.985 27.740 -0.000 0.000 2.001 8 C HN 0.659 8.889 8.230 -0.000 0.000 0.435 9 V N 4.651 124.565 119.914 -0.000 0.000 3.383 9 V HA -0.023 4.097 4.120 -0.000 0.000 0.272 9 V C 1.200 177.294 176.094 -0.000 0.000 1.181 9 V CA 1.987 64.287 62.300 -0.000 0.000 1.171 9 V CB -1.276 30.547 31.823 -0.000 0.000 0.800 9 V HN 0.886 9.076 8.190 -0.000 0.000 0.515 10 I N -1.810 118.760 120.570 -0.000 0.000 4.025 10 I HA 0.583 4.753 4.170 -0.000 0.000 0.336 10 I C 0.281 176.398 176.117 -0.000 0.000 1.390 10 I CA -0.272 61.028 61.300 -0.000 0.000 1.099 10 I CB 0.096 38.096 38.000 -0.000 0.000 1.049 10 I HN 0.491 8.701 8.210 -0.000 0.000 0.394 11 M N 0.000 119.600 119.600 -0.000 0.000 2.572 11 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 11 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 11 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 11 M HN 0.000 8.290 8.290 -0.000 0.000 0.411