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 2z3n_1_D DATA FIRST_RESID 401 DATA SEQUENCE FRYLG 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 401 F HA 0.000 nan 4.527 nan 0.000 0.279 401 F C 0.000 175.794 175.800 -0.010 0.000 0.967 401 F CA 0.000 58.012 58.000 0.020 0.000 1.383 401 F CB 0.000 39.018 39.000 0.030 0.000 1.145 402 R N -1.164 119.339 120.500 0.005 0.000 2.159 402 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 402 R C 0.644 176.857 176.300 -0.146 0.000 1.131 402 R CA 1.726 57.749 56.100 -0.128 0.000 0.982 402 R CB -0.560 29.558 30.300 -0.303 0.000 0.868 402 R HN 0.498 nan 8.270 nan 0.000 0.453 403 Y N 0.990 121.340 120.300 0.083 0.000 2.553 403 Y HA 0.099 4.649 4.550 -0.000 0.000 0.303 403 Y C 1.472 177.408 175.900 0.061 0.000 1.194 403 Y CA -0.037 58.102 58.100 0.065 0.000 1.305 403 Y CB 0.140 38.639 38.460 0.065 0.000 1.045 403 Y HN 0.016 nan 8.280 nan 0.000 0.514 404 L N -1.465 119.862 121.223 0.174 0.000 2.541 404 L HA 0.320 4.660 4.340 -0.000 0.000 0.189 404 L C 1.734 178.647 176.870 0.072 0.000 1.374 404 L CA -0.031 54.877 54.840 0.112 0.000 2.938 404 L CB -0.984 41.128 42.059 0.087 0.000 2.789 404 L HN 0.095 nan 8.230 nan 0.000 1.068 405 G N 0.000 108.830 108.800 0.050 0.000 0.000 405 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 405 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 405 G CA 0.000 45.119 45.100 0.032 0.000 0.000 405 G HN 0.000 nan 8.290 nan 0.000 0.000