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 2gct_1_D DATA FIRST_RESID 500 DATA SEQUENCE ?PGAY 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 500 ? HA 0.000 nan 9999.000 nan 0.000 0.000 500 ? C 0.000 9998.990 9999.000 -0.012 0.000 0.000 500 ? CA 0.000 nan 9999.000 nan 0.000 0.000 500 ? CB 0.000 nan 9999.000 nan 0.000 0.000 502 G N -1.168 107.577 108.800 -0.092 0.000 2.733 502 G HA2 0.600 4.560 3.960 0.000 0.000 0.297 502 G HA3 0.600 4.560 3.960 0.000 0.000 0.297 502 G C -1.290 173.516 174.900 -0.157 0.000 1.422 502 G CA -0.266 44.795 45.100 -0.065 0.000 0.942 502 G HN 0.597 nan 8.290 nan 0.000 0.510 503 A N 0.621 123.396 122.820 -0.075 0.000 2.407 503 A HA 0.682 5.002 4.320 0.000 0.000 0.248 503 A C -0.745 176.887 177.584 0.080 0.000 1.082 503 A CA -0.005 51.983 52.037 -0.081 0.000 0.785 503 A CB 0.310 19.296 19.000 -0.023 0.000 1.020 503 A HN 0.589 nan 8.150 nan 0.000 0.489 504 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 504 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 504 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 504 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 504 Y HN 0.000 nan 8.280 nan 0.000 0.000