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 2z3l_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 0.000 175.787 175.800 -0.022 0.000 0.967 401 F CA 0.000 58.005 58.000 0.009 0.000 1.383 401 F CB 0.000 39.021 39.000 0.036 0.000 1.145 402 R N -0.495 120.001 120.500 -0.006 0.000 2.117 402 R HA -0.186 4.155 4.340 0.001 0.000 0.243 402 R C 0.609 176.841 176.300 -0.113 0.000 1.143 402 R CA 1.806 57.831 56.100 -0.125 0.000 0.968 402 R CB -0.618 29.500 30.300 -0.303 0.000 0.863 402 R HN 0.569 nan 8.270 nan 0.000 0.444 403 Y N 1.150 121.503 120.300 0.089 0.000 2.621 403 Y HA 0.072 4.623 4.550 0.002 0.000 0.330 403 Y C 1.207 177.143 175.900 0.060 0.000 1.219 403 Y CA 0.128 58.269 58.100 0.067 0.000 1.286 403 Y CB 0.158 38.658 38.460 0.067 0.000 1.053 403 Y HN 0.054 nan 8.280 nan 0.000 0.498 404 L N -0.815 120.506 121.223 0.162 0.000 2.857 404 L HA 0.411 4.752 4.340 0.001 0.000 0.249 404 L C 0.917 177.827 176.870 0.068 0.000 1.172 404 L CA -0.131 54.772 54.840 0.105 0.000 0.980 404 L CB 0.292 42.404 42.059 0.088 0.000 1.299 404 L HN 0.211 nan 8.230 nan 0.000 0.535 405 G N 0.000 108.836 108.800 0.060 0.000 0.000 405 G HA2 0.000 3.961 3.960 0.001 0.000 0.000 405 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 405 G CA 0.000 45.122 45.100 0.036 0.000 0.000 405 G HN 0.000 nan 8.290 nan 0.000 0.000