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 3lca_1_Q DATA FIRST_RESID 639 DATA SEQUENCE EEVD 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 639 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 639 E C 0.000 176.600 176.600 -0.000 0.000 1.382 639 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 639 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 640 E N 1.430 121.630 120.200 -0.000 0.000 2.212 640 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 640 E C -1.408 175.192 176.600 -0.000 0.000 0.902 640 E CA -0.479 55.921 56.400 -0.000 0.000 0.779 640 E CB 3.447 33.147 29.700 -0.000 0.000 1.172 640 E HN -0.167 8.193 8.360 -0.000 0.000 0.409 641 V N 2.947 122.861 119.914 -0.000 0.000 2.581 641 V HA 0.238 4.358 4.120 -0.000 0.000 0.303 641 V C -0.724 175.370 176.094 -0.000 0.000 1.041 641 V CA -0.484 61.816 62.300 -0.000 0.000 0.907 641 V CB 1.879 33.702 31.823 -0.000 0.000 0.994 641 V HN 0.650 8.840 8.190 -0.000 0.000 0.442 642 D N 0.000 120.400 120.400 -0.000 0.000 6.856 642 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 642 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 642 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 642 D HN 0.000 8.370 8.370 -0.000 0.000 0.683