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 1pyo_1_E DATA FIRST_RESID 402 DATA SEQUENCE LDESD 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 402 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 402 L C 0.000 176.870 176.870 -0.000 0.000 1.165 402 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 402 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 403 D N 2.281 122.681 120.400 -0.000 0.000 2.210 403 D HA 0.466 5.106 4.640 -0.000 0.000 0.249 403 D C -0.605 175.695 176.300 -0.000 0.000 1.078 403 D CA -0.098 53.902 54.000 -0.000 0.000 0.875 403 D CB 1.817 42.617 40.800 -0.000 0.000 1.175 403 D HN 0.472 8.842 8.370 -0.000 0.000 0.440 404 E N -0.114 120.086 120.200 -0.000 0.000 2.410 404 E HA 0.510 4.860 4.350 -0.000 0.000 0.269 404 E C -0.681 175.919 176.600 -0.000 0.000 0.937 404 E CA -1.078 55.322 56.400 -0.000 0.000 0.793 404 E CB 1.478 31.178 29.700 -0.000 0.000 1.314 404 E HN 0.341 8.701 8.360 -0.000 0.000 0.447 405 S N 0.280 115.980 115.700 -0.000 0.000 2.651 405 S HA 0.475 4.945 4.470 -0.000 0.000 0.291 405 S C -0.560 174.040 174.600 -0.000 0.000 1.141 405 S CA -0.864 57.336 58.200 -0.000 0.000 1.027 405 S CB 1.392 64.592 63.200 -0.000 0.000 1.043 405 S HN 0.404 8.714 8.310 -0.000 0.000 0.530 406 D N 0.000 120.400 120.400 -0.000 0.000 0.000 406 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 406 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 406 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 406 D HN 0.000 8.370 8.370 -0.000 0.000 0.000