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 3edq_1_F DATA FIRST_RESID 2 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 2 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 2 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3 D N 1.348 121.748 120.400 -0.000 0.000 2.225 3 D HA 0.490 5.130 4.640 -0.000 0.000 0.249 3 D C -0.741 175.559 176.300 -0.000 0.000 1.052 3 D CA -0.141 53.859 54.000 -0.000 0.000 0.909 3 D CB 2.134 42.934 40.800 -0.000 0.000 1.186 3 D HN 0.437 8.807 8.370 -0.000 0.000 0.431 4 E N -0.164 120.036 120.200 -0.000 0.000 2.369 4 E HA 0.370 4.720 4.350 -0.000 0.000 0.270 4 E C -0.803 175.797 176.600 -0.000 0.000 0.909 4 E CA -0.917 55.483 56.400 -0.000 0.000 0.775 4 E CB 1.920 31.620 29.700 -0.000 0.000 1.270 4 E HN 0.376 8.736 8.360 -0.000 0.000 0.445 5 S N 0.814 116.514 115.700 -0.000 0.000 2.578 5 S HA 0.479 4.949 4.470 -0.000 0.000 0.283 5 S C -0.497 174.103 174.600 -0.000 0.000 1.195 5 S CA -0.850 57.350 58.200 -0.000 0.000 1.050 5 S CB 1.470 64.670 63.200 -0.000 0.000 1.012 5 S HN 0.352 8.662 8.310 -0.000 0.000 0.511 6 D N 0.000 120.400 120.400 -0.000 0.000 0.000 6 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 6 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 6 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 6 D HN 0.000 8.370 8.370 -0.000 0.000 0.000