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_C DATA FIRST_RESID 301 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 301 F HA 0.000 4.527 4.527 0.000 0.000 0.279 301 F C 0.000 175.785 175.800 -0.025 0.000 0.967 301 F CA 0.000 58.002 58.000 0.003 0.000 1.383 301 F CB 0.000 39.021 39.000 0.035 0.000 1.145 302 R N -0.086 120.406 120.500 -0.014 0.000 2.127 302 R HA -0.143 4.198 4.340 0.001 0.000 0.238 302 R C 0.048 176.286 176.300 -0.103 0.000 1.134 302 R CA 1.655 57.678 56.100 -0.128 0.000 0.975 302 R CB -0.343 29.767 30.300 -0.317 0.000 0.865 302 R HN 0.486 8.756 8.270 0.000 0.000 0.447 303 Y N 1.191 121.549 120.300 0.096 0.000 2.871 303 Y HA 0.243 4.795 4.550 0.002 0.000 0.378 303 Y C 0.844 176.785 175.900 0.070 0.000 1.069 303 Y CA -0.029 58.115 58.100 0.074 0.000 1.662 303 Y CB 0.184 38.687 38.460 0.072 0.000 1.561 303 Y HN 0.069 8.349 8.280 0.000 0.000 0.483 304 L N -1.277 120.048 121.223 0.171 0.000 3.217 304 L HA 0.454 4.795 4.340 0.001 0.000 0.288 304 L C 0.937 177.851 176.870 0.073 0.000 1.202 304 L CA -0.044 54.862 54.840 0.110 0.000 1.027 304 L CB 0.779 42.895 42.059 0.096 0.000 1.427 304 L HN 0.313 8.543 8.230 0.000 0.000 0.600 305 G N 0.000 108.841 108.800 0.068 0.000 0.000 305 G HA2 0.000 3.961 3.960 0.001 0.000 0.000 305 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 305 G CA 0.000 45.126 45.100 0.043 0.000 0.000 305 G HN 0.000 8.290 8.290 0.000 0.000 0.000