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 3gct_1_B 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 9999.000 9999.000 -0.001 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 0.735 109.492 108.800 -0.071 0.000 2.467 502 G HA2 0.492 4.452 3.960 0.000 0.000 0.257 502 G HA3 0.492 4.452 3.960 0.000 0.000 0.257 502 G C 0.025 174.817 174.900 -0.180 0.000 1.227 502 G CA -0.269 44.793 45.100 -0.065 0.000 0.835 502 G HN 0.581 nan 8.290 nan 0.000 0.556 503 A N 0.844 123.598 122.820 -0.110 0.000 2.366 503 A HA 0.620 4.940 4.320 0.000 0.000 0.249 503 A C -0.600 176.975 177.584 -0.015 0.000 1.084 503 A CA -0.159 51.793 52.037 -0.142 0.000 0.794 503 A CB 0.306 19.265 19.000 -0.068 0.000 1.034 503 A HN 0.578 nan 8.150 nan 0.000 0.491 504 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