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_D 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 0.000 177.481 177.584 -0.172 0.000 1.274 1 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 1 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 2 P HA 0.420 nan 4.420 nan 0.000 0.269 2 P C 0.756 177.791 177.300 -0.441 0.000 1.209 2 P CA -0.070 62.705 63.100 -0.543 0.000 0.776 2 P CB 0.859 31.881 31.700 -1.130 0.000 0.876 3 S N -0.095 115.407 115.700 -0.330 0.000 2.414 3 S HA -0.020 4.449 4.470 -0.002 0.000 0.227 3 S C 0.696 175.249 174.600 -0.079 0.000 1.022 3 S CA 0.519 58.637 58.200 -0.136 0.000 0.958 3 S CB -0.591 62.590 63.200 -0.032 0.000 0.797 3 S HN 0.617 nan 8.310 nan 0.000 0.493 4 Y N 1.682 121.982 120.300 -0.000 0.000 2.296 4 Y HA 0.578 5.128 4.550 -0.000 0.000 0.343 4 Y C 0.633 176.533 175.900 -0.000 0.000 1.292 4 Y CA -1.427 56.673 58.100 -0.000 0.000 1.490 4 Y CB -0.241 38.219 38.460 -0.000 0.000 1.359 4 Y HN -0.111 nan 8.280 nan 0.000 0.599 5 S N 2.685 118.545 115.700 0.267 0.000 2.565 5 S HA 0.406 4.875 4.470 -0.002 0.000 0.274 5 S C -2.130 172.592 174.600 0.203 0.000 1.309 5 S CA -1.389 56.905 58.200 0.156 0.000 1.043 5 S CB -0.276 62.983 63.200 0.099 0.000 0.939 5 S HN 0.677 nan 8.310 nan 0.000 0.504 6 P HA 0.358 nan 4.420 nan 0.000 0.274 6 P C -2.648 174.701 177.300 0.083 0.000 1.237 6 P CA -1.372 61.794 63.100 0.111 0.000 0.793 6 P CB -0.420 31.314 31.700 0.056 0.000 0.977 7 P HA 0.253 nan 4.420 nan 0.000 0.274 7 P C -2.224 175.093 177.300 0.029 0.000 1.237 7 P CA -1.248 61.876 63.100 0.040 0.000 0.793 7 P CB -0.749 30.968 31.700 0.029 0.000 0.977 8 P HA 0.304 nan 4.420 nan 0.000 0.274 8 P C -2.439 174.869 177.300 0.013 0.000 1.231 8 P CA -1.277 61.833 63.100 0.016 0.000 0.790 8 P CB -1.022 30.685 31.700 0.012 0.000 0.951 9 P HA 0.148 nan 4.420 nan 0.000 0.266 9 P C -1.989 175.316 177.300 0.007 0.000 1.193 9 P CA -0.307 62.798 63.100 0.009 0.000 0.770 9 P CB -1.030 30.675 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