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 3a19_1_D DATA FIRST_RESID 2 DATA SEQUENCE PGPPGPPGPP GXXGPPGPPG PPGPPG 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 2 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 G N 2.612 111.412 108.800 -0.000 0.000 2.716 3 G HA2 0.483 4.443 3.960 -0.000 0.000 0.251 3 G HA3 0.483 4.443 3.960 -0.000 0.000 0.251 3 G C -1.843 173.057 174.900 -0.000 0.000 1.224 3 G CA -0.544 44.556 45.100 -0.000 0.000 0.891 3 G HN 0.382 8.672 8.290 -0.000 0.000 0.561 4 P HA 0.331 4.751 4.420 -0.000 0.000 0.276 4 P C -2.248 175.052 177.300 -0.000 0.000 1.261 4 P CA -1.055 62.045 63.100 -0.000 0.000 0.800 4 P CB -0.095 31.605 31.700 -0.000 0.000 1.066 5 P HA 0.142 4.562 4.420 -0.000 0.000 0.270 5 P C 0.470 177.770 177.300 -0.000 0.000 1.223 5 P CA 0.057 63.157 63.100 -0.000 0.000 0.785 5 P CB 0.102 31.802 31.700 -0.000 0.000 0.923 6 G N 1.762 110.562 108.800 -0.000 0.000 2.651 6 G HA2 0.416 4.376 3.960 -0.000 0.000 0.260 6 G HA3 0.416 4.376 3.960 -0.000 0.000 0.260 6 G C -2.078 172.822 174.900 -0.000 0.000 1.216 6 G CA -0.769 44.331 45.100 -0.000 0.000 0.913 6 G HN 0.479 8.769 8.290 -0.000 0.000 0.535 7 P HA 0.361 4.781 4.420 -0.000 0.000 0.277 7 P C -2.415 174.885 177.300 -0.000 0.000 1.271 7 P CA -1.050 62.050 63.100 -0.000 0.000 0.795 7 P CB -0.203 31.497 31.700 -0.000 0.000 1.101 8 P HA 0.189 4.609 4.420 -0.000 0.000 0.270 8 P C 0.567 177.867 177.300 -0.000 0.000 1.223 8 P CA -0.020 63.080 63.100 -0.000 0.000 0.785 8 P CB -0.107 31.593 31.700 -0.000 0.000 0.923 9 G N 1.265 110.065 108.800 -0.000 0.000 2.653 9 G HA2 0.379 4.339 3.960 -0.000 0.000 0.265 9 G HA3 0.379 4.339 3.960 -0.000 0.000 0.265 9 G C -2.077 172.823 174.900 -0.000 0.000 1.237 9 G CA -0.722 44.378 45.100 -0.000 0.000 0.946 9 G HN 0.468 8.758 8.290 -0.000 0.000 0.522 10 P HA 0.337 4.757 4.420 -0.000 0.000 0.277 10 P C -2.475 174.825 177.300 -0.000 0.000 1.271 10 P CA -0.994 62.106 63.100 -0.000 0.000 0.795 10 P CB -0.348 31.352 31.700 -0.000 0.000 1.101 11 P HA 0.179 4.599 4.420 -0.000 0.000 0.267 11 P C 0.595 177.895 177.300 -0.000 0.000 1.200 11 P CA 0.100 63.200 63.100 -0.000 0.000 0.772 11 P CB -0.067 31.633 31.700 -0.000 0.000 0.855 16 P HA 0.563 4.983 4.420 -0.000 0.000 0.274 16 P C -2.494 174.805 177.300 -0.000 0.000 1.256 16 P CA -0.766 62.334 63.100 -0.000 0.000 0.795 16 P CB -0.204 31.496 31.700 -0.000 0.000 1.038 17 P HA 0.195 4.615 4.420 -0.000 0.000 0.269 17 P C 0.548 177.848 177.300 -0.000 0.000 1.215 17 P CA -0.062 63.038 63.100 -0.000 0.000 0.780 17 P CB 0.024 31.724 31.700 -0.000 0.000 0.898 18 G N 2.247 111.047 108.800 -0.000 0.000 2.712 18 G HA2 0.293 4.253 3.960 -0.000 0.000 0.258 18 G HA3 0.293 4.253 3.960 -0.000 0.000 0.258 18 G C -2.048 172.852 174.900 -0.000 0.000 1.241 18 G CA -0.703 44.397 45.100 -0.000 0.000 0.923 18 G HN 0.469 8.759 8.290 -0.000 0.000 0.548 19 P HA 0.310 4.730 4.420 -0.000 0.000 0.276 19 P C -2.483 174.817 177.300 -0.000 0.000 1.252 19 P CA -1.016 62.084 63.100 -0.000 0.000 0.802 19 P CB -0.115 31.585 31.700 -0.000 0.000 1.035 20 P HA 0.140 4.560 4.420 -0.000 0.000 0.267 20 P C 0.699 177.999 177.300 -0.000 0.000 1.200 20 P CA 0.169 63.269 63.100 -0.000 0.000 0.772 20 P CB -0.025 31.675 31.700 -0.000 0.000 0.855 21 G N 2.698 111.498 108.800 -0.000 0.000 2.631 21 G HA2 0.345 4.305 3.960 -0.000 0.000 0.271 21 G HA3 0.345 4.305 3.960 -0.000 0.000 0.271 21 G C -2.094 172.806 174.900 -0.000 0.000 1.302 21 G CA -0.662 44.438 45.100 -0.000 0.000 1.002 21 G HN 0.450 8.740 8.290 -0.000 0.000 0.519 22 P HA 0.393 4.813 4.420 -0.000 0.000 0.278 22 P C -2.551 174.749 177.300 -0.000 0.000 1.266 22 P CA -1.227 61.873 63.100 -0.000 0.000 0.807 22 P CB -0.102 31.598 31.700 -0.000 0.000 1.094 23 P HA 0.197 4.617 4.420 -0.000 0.000 0.266 23 P C 0.620 177.920 177.300 -0.000 0.000 1.195 23 P CA 0.160 63.260 63.100 -0.000 0.000 0.768 23 P CB -0.008 31.692 31.700 -0.000 0.000 0.838 24 G N 3.203 112.003 108.800 -0.000 0.000 2.631 24 G HA2 0.334 4.294 3.960 -0.000 0.000 0.271 24 G HA3 0.334 4.294 3.960 -0.000 0.000 0.271 24 G C -2.099 172.801 174.900 -0.000 0.000 1.302 24 G CA -0.728 44.372 45.100 -0.000 0.000 1.002 24 G HN 0.439 8.729 8.290 -0.000 0.000 0.519 25 P HA 0.304 4.724 4.420 -0.000 0.000 0.276 25 P C -2.224 175.076 177.300 -0.000 0.000 1.252 25 P CA -1.000 62.100 63.100 -0.000 0.000 0.802 25 P CB -0.087 31.613 31.700 -0.000 0.000 1.035 26 P HA 0.089 4.509 4.420 -0.000 0.000 0.267 26 P C 0.048 177.348 177.300 -0.000 0.000 1.201 26 P CA 0.144 63.244 63.100 -0.000 0.000 0.775 26 P CB 0.137 31.837 31.700 -0.000 0.000 0.854 27 G N 0.000 108.800 108.800 -0.000 0.000 5.446 27 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 27 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 27 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 27 G HN 0.000 8.290 8.290 -0.000 0.000 0.925