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_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 nan 4.527 nan 0.000 0.279 301 F C 0.000 175.803 175.800 0.005 0.000 0.967 301 F CA 0.000 58.022 58.000 0.037 0.000 1.383 301 F CB 0.000 39.030 39.000 0.050 0.000 1.145 302 R N -0.431 120.072 120.500 0.004 0.000 2.139 302 R HA -0.211 4.129 4.340 -0.000 0.000 0.243 302 R C 0.579 176.789 176.300 -0.151 0.000 1.145 302 R CA 1.981 58.005 56.100 -0.127 0.000 0.976 302 R CB -0.605 29.522 30.300 -0.288 0.000 0.866 302 R HN 0.543 nan 8.270 nan 0.000 0.449 303 Y N 1.189 121.536 120.300 0.079 0.000 2.680 303 Y HA 0.024 4.574 4.550 -0.000 0.000 0.303 303 Y C 1.349 177.285 175.900 0.060 0.000 1.166 303 Y CA 0.391 58.529 58.100 0.063 0.000 1.344 303 Y CB 0.132 38.630 38.460 0.064 0.000 1.002 303 Y HN 0.032 nan 8.280 nan 0.000 0.537 304 L N -0.510 120.809 121.223 0.161 0.000 2.728 304 L HA 0.384 4.724 4.340 -0.000 0.000 0.235 304 L C 0.891 177.799 176.870 0.063 0.000 1.197 304 L CA -0.115 54.789 54.840 0.108 0.000 0.992 304 L CB -0.254 41.863 42.059 0.096 0.000 1.263 304 L HN 0.188 nan 8.230 nan 0.000 0.484 305 G N 0.000 108.829 108.800 0.048 0.000 0.000 305 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 305 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 305 G CA 0.000 45.114 45.100 0.024 0.000 0.000 305 G HN 0.000 nan 8.290 nan 0.000 0.000