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 1bbz_1_H DATA FIRST_RESID 1 DATA SEQUENCE APSYSPPPPP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.484 177.584 -0.167 0.000 1.274 1 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 1 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 2 P HA 0.395 nan 4.420 nan 0.000 0.267 2 P C 0.761 177.799 177.300 -0.438 0.000 1.200 2 P CA -0.037 62.747 63.100 -0.527 0.000 0.772 2 P CB 0.792 31.880 31.700 -1.020 0.000 0.855 3 S N -0.112 115.383 115.700 -0.341 0.000 2.436 3 S HA -0.024 4.446 4.470 0.000 0.000 0.228 3 S C 0.668 175.222 174.600 -0.077 0.000 1.014 3 S CA 0.540 58.657 58.200 -0.137 0.000 0.950 3 S CB -0.630 62.554 63.200 -0.026 0.000 0.784 3 S HN 0.617 nan 8.310 nan 0.000 0.504 4 Y N 1.578 121.878 120.300 -0.000 0.000 2.281 4 Y HA 0.629 5.179 4.550 -0.000 0.000 0.337 4 Y C 0.640 176.540 175.900 -0.000 0.000 1.304 4 Y CA -1.479 56.621 58.100 -0.000 0.000 1.465 4 Y CB -0.112 38.348 38.460 -0.000 0.000 1.350 4 Y HN -0.121 nan 8.280 nan 0.000 0.575 5 S N 2.641 118.477 115.700 0.225 0.000 2.580 5 S HA 0.383 4.853 4.470 0.000 0.000 0.274 5 S C -2.097 172.615 174.600 0.186 0.000 1.329 5 S CA -1.295 56.985 58.200 0.133 0.000 1.036 5 S CB -0.251 63.003 63.200 0.090 0.000 0.919 5 S HN 0.668 nan 8.310 nan 0.000 0.515 6 P HA 0.372 nan 4.420 nan 0.000 0.276 6 P C -2.686 174.663 177.300 0.082 0.000 1.252 6 P CA -1.532 61.633 63.100 0.108 0.000 0.802 6 P CB -0.483 31.249 31.700 0.053 0.000 1.035 7 P HA 0.223 nan 4.420 nan 0.000 0.275 7 P C -2.162 175.157 177.300 0.030 0.000 1.228 7 P CA -1.063 62.062 63.100 0.041 0.000 0.786 7 P CB -0.609 31.110 31.700 0.032 0.000 0.927 8 P HA 0.308 nan 4.420 nan 0.000 0.274 8 P C -2.451 174.857 177.300 0.014 0.000 1.256 8 P CA -1.404 61.707 63.100 0.017 0.000 0.795 8 P CB -1.115 30.593 31.700 0.014 0.000 1.038 9 P HA 0.114 nan 4.420 nan 0.000 0.266 9 P C -1.791 175.514 177.300 0.008 0.000 1.193 9 P CA -0.417 62.689 63.100 0.009 0.000 0.770 9 P CB -0.886 30.818 31.700 0.008 0.000 0.836 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P CA 0.000 63.103 63.100 0.005 0.000 0.800 10 P CB 0.000 31.703 31.700 0.005 0.000 0.726