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 2aka_1_L DATA FIRST_RESID 766 DATA SEQUENCE TRLVPR 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 766 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 766 T C 0.000 174.700 174.700 -0.000 0.000 1.109 766 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 766 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 767 R N 1.086 121.586 120.500 -0.000 0.000 2.285 767 R HA 0.341 4.681 4.340 -0.000 0.000 0.213 767 R C 1.904 178.204 176.300 -0.000 0.000 1.068 767 R CA 0.933 57.033 56.100 -0.000 0.000 1.004 767 R CB -0.489 29.811 30.300 -0.000 0.000 0.873 767 R HN 0.466 8.736 8.270 -0.000 0.000 0.467 768 L N 0.236 121.459 121.223 -0.000 0.000 2.376 768 L HA 0.004 4.344 4.340 -0.000 0.000 0.219 768 L C 0.295 177.165 176.870 -0.000 0.000 1.133 768 L CA 0.392 55.232 54.840 -0.000 0.000 0.816 768 L CB 0.128 42.187 42.059 -0.000 0.000 0.933 768 L HN -0.083 8.147 8.230 -0.000 0.000 0.449 769 V N 1.205 121.119 119.914 -0.000 0.000 2.350 769 V HA 0.250 4.370 4.120 -0.000 0.000 0.276 769 V C -1.930 174.164 176.094 -0.000 0.000 1.028 769 V CA -1.605 60.695 62.300 -0.000 0.000 0.860 769 V CB 0.721 32.544 31.823 -0.000 0.000 0.990 769 V HN 0.063 8.253 8.190 -0.000 0.000 0.453 770 P HA 0.281 4.701 4.420 -0.000 0.000 0.268 770 P C -0.222 177.078 177.300 -0.000 0.000 1.205 770 P CA -0.382 62.718 63.100 -0.000 0.000 0.771 770 P CB 0.656 32.356 31.700 -0.000 0.000 0.858 771 R N 0.000 120.500 120.500 -0.000 0.000 2.786 771 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 771 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 771 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 771 R HN 0.000 8.270 8.270 -0.000 0.000 0.535