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_F 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 0.000 177.482 177.584 -0.169 0.000 1.274 1 A CA 0.000 51.974 52.037 -0.104 0.000 0.836 1 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 2 P HA 0.449 nan 4.420 nan 0.000 0.269 2 P C 0.659 177.695 177.300 -0.440 0.000 1.215 2 P CA -0.104 62.676 63.100 -0.532 0.000 0.780 2 P CB 0.844 31.904 31.700 -1.068 0.000 0.898 3 S N -0.495 114.995 115.700 -0.350 0.000 2.470 3 S HA 0.020 4.490 4.470 -0.000 0.000 0.225 3 S C 0.577 175.126 174.600 -0.085 0.000 1.006 3 S CA 0.267 58.378 58.200 -0.149 0.000 0.934 3 S CB -0.522 62.652 63.200 -0.042 0.000 0.778 3 S HN 0.575 nan 8.310 nan 0.000 0.517 4 Y N 1.270 121.570 120.300 -0.000 0.000 2.281 4 Y HA 0.641 5.191 4.550 -0.000 0.000 0.337 4 Y C 0.635 176.535 175.900 -0.000 0.000 1.304 4 Y CA -1.512 56.588 58.100 -0.000 0.000 1.465 4 Y CB -0.219 38.241 38.460 -0.000 0.000 1.350 4 Y HN -0.146 nan 8.280 nan 0.000 0.575 5 S N 2.617 118.464 115.700 0.245 0.000 2.580 5 S HA 0.390 4.860 4.470 -0.000 0.000 0.274 5 S C -2.129 172.591 174.600 0.199 0.000 1.329 5 S CA -1.313 56.974 58.200 0.146 0.000 1.036 5 S CB -0.249 63.008 63.200 0.096 0.000 0.919 5 S HN 0.662 nan 8.310 nan 0.000 0.515 6 P HA 0.373 nan 4.420 nan 0.000 0.276 6 P C -2.692 174.660 177.300 0.086 0.000 1.252 6 P CA -1.564 61.606 63.100 0.117 0.000 0.802 6 P CB -0.441 31.294 31.700 0.059 0.000 1.035 7 P HA 0.264 nan 4.420 nan 0.000 0.271 7 P C -2.426 174.892 177.300 0.030 0.000 1.218 7 P CA -0.969 62.156 63.100 0.041 0.000 0.780 7 P CB -0.918 30.800 31.700 0.030 0.000 0.901 8 P HA 0.285 nan 4.420 nan 0.000 0.272 8 P C -2.265 175.043 177.300 0.014 0.000 1.230 8 P CA -0.970 62.140 63.100 0.017 0.000 0.788 8 P CB -1.108 30.600 31.700 0.013 0.000 0.949 9 P HA 0.101 nan 4.420 nan 0.000 0.266 9 P C -2.000 175.304 177.300 0.008 0.000 1.195 9 P CA -0.614 62.491 63.100 0.010 0.000 0.768 9 P CB -0.705 31.000 31.700 0.008 0.000 0.838 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