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 1ebk_1_B DATA FIRST_RESID 501 DATA SEQUENCE RVXFEA 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 501 R HA 0.000 nan 4.340 nan 0.000 0.208 501 R C 0.000 176.316 176.300 0.026 0.000 0.893 501 R CA 0.000 56.111 56.100 0.019 0.000 0.921 501 R CB 0.000 30.311 30.300 0.019 0.000 0.687 505 E N 5.716 125.585 120.200 -0.552 0.000 2.248 505 E HA 0.921 5.269 4.350 -0.002 0.000 0.267 505 E C -1.712 174.562 176.600 -0.543 0.000 0.877 505 E CA -0.754 55.335 56.400 -0.517 0.000 0.759 505 E CB 2.229 31.800 29.700 -0.215 0.000 1.182 505 E HN 1.068 nan 8.360 nan 0.000 0.418 506 A N 0.000 122.544 122.820 -0.460 0.000 2.254 506 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 506 A CA 0.000 51.866 52.037 -0.285 0.000 0.836 506 A CB 0.000 18.825 19.000 -0.291 0.000 0.831 506 A HN 0.000 nan 8.150 nan 0.000 0.486