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 3dhk_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEE 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.189 176.300 -0.186 0.000 2.045 55 D CA 0.000 53.941 54.000 -0.098 0.000 0.868 55 D CB 0.000 40.702 40.800 -0.164 0.000 0.688 56 F N 2.663 122.613 119.950 -0.000 0.000 2.412 56 F HA 0.303 4.830 4.527 -0.000 0.000 0.348 56 F C 1.053 176.853 175.800 -0.000 0.000 1.102 56 F CA -0.272 57.728 58.000 -0.000 0.000 1.196 56 F CB 0.874 39.874 39.000 -0.000 0.000 1.144 56 F HN -0.217 nan 8.300 nan 0.000 0.541 57 E N 2.198 122.479 120.200 0.136 0.000 2.373 57 E HA 0.337 4.687 4.350 0.000 0.000 0.267 57 E C -0.013 176.656 176.600 0.115 0.000 1.032 57 E CA -0.367 56.088 56.400 0.092 0.000 0.889 57 E CB 0.742 30.474 29.700 0.052 0.000 0.984 57 E HN 0.711 nan 8.360 nan 0.000 0.425 58 E N 3.824 124.069 120.200 0.074 0.000 2.390 58 E HA 0.298 4.648 4.350 0.000 0.000 0.261 58 E C 0.190 176.818 176.600 0.046 0.000 1.076 58 E CA 0.215 56.649 56.400 0.057 0.000 0.905 58 E CB 0.203 29.926 29.700 0.038 0.000 0.984 58 E HN 0.560 nan 8.360 nan 0.000 0.427 59 I N -1.737 118.853 120.570 0.033 0.000 2.676 59 I HA 0.706 4.876 4.170 0.000 0.000 0.309 59 I C -2.226 173.901 176.117 0.016 0.000 0.990 59 I CA -2.454 58.861 61.300 0.025 0.000 1.168 59 I CB 1.457 39.468 38.000 0.018 0.000 1.343 59 I HN 0.272 nan 8.210 nan 0.000 0.482 60 P HA 0.132 nan 4.420 nan 0.000 0.265 60 P C 0.797 178.100 177.300 0.006 0.000 1.187 60 P CA 0.413 63.519 63.100 0.009 0.000 0.766 60 P CB 0.651 32.356 31.700 0.009 0.000 0.820 61 E N 2.406 122.609 120.200 0.005 0.000 2.160 61 E HA -0.197 4.153 4.350 0.000 0.000 0.195 61 E C 0.770 177.370 176.600 0.001 0.000 0.991 61 E CA 1.576 57.977 56.400 0.002 0.000 0.810 61 E CB -1.092 28.609 29.700 0.003 0.000 0.742 61 E HN 0.829 nan 8.360 nan 0.000 0.466 62 E N 0.000 120.201 120.200 0.001 0.000 2.725 62 E HA 0.000 4.350 4.350 0.000 0.000 0.291 62 E CA 0.000 56.400 56.400 0.000 0.000 0.976 62 E CB 0.000 29.701 29.700 0.001 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440