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 1elr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEEVD 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 1.870 122.070 120.200 -0.000 0.000 2.437 2 E HA 0.071 4.421 4.350 -0.000 0.000 0.263 2 E C -0.731 175.869 176.600 -0.000 0.000 1.030 2 E CA 0.507 56.907 56.400 -0.000 0.000 0.934 2 E CB 0.497 30.197 29.700 -0.000 0.000 0.943 2 E HN 0.451 8.811 8.360 -0.000 0.000 0.444 3 E N 0.830 121.030 120.200 -0.000 0.000 2.259 3 E HA 0.218 4.568 4.350 -0.000 0.000 0.281 3 E C -0.226 176.374 176.600 -0.000 0.000 1.027 3 E CA -0.496 55.904 56.400 -0.000 0.000 0.838 3 E CB 1.224 30.924 29.700 -0.000 0.000 1.066 3 E HN 0.243 8.603 8.360 -0.000 0.000 0.401 4 V N 0.077 119.991 119.914 -0.000 0.000 2.732 4 V HA 0.464 4.584 4.120 -0.000 0.000 0.310 4 V C -0.120 175.974 176.094 -0.000 0.000 1.053 4 V CA -0.874 61.426 62.300 -0.000 0.000 0.957 4 V CB 1.799 33.622 31.823 -0.000 0.000 1.018 4 V HN 0.516 8.706 8.190 -0.000 0.000 0.452 5 D N 0.000 120.400 120.400 -0.000 0.000 0.000 5 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 5 D HN 0.000 8.370 8.370 -0.000 0.000 0.000