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 1abo_1_D DATA FIRST_RESID 1 DATA SEQUENCE APTMPPPLPP 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 P HA 0.310 4.730 4.420 -0.000 0.000 0.266 2 P C 0.885 178.185 177.300 -0.000 0.000 1.195 2 P CA 0.466 63.566 63.100 -0.000 0.000 0.768 2 P CB 0.542 32.242 31.700 -0.000 0.000 0.838 3 T N -2.111 112.443 114.554 -0.000 0.000 3.144 3 T HA 0.246 4.596 4.350 -0.000 0.000 0.249 3 T C 0.632 175.332 174.700 -0.000 0.000 1.089 3 T CA -0.188 61.912 62.100 -0.000 0.000 0.989 3 T CB -0.588 68.280 68.868 -0.000 0.000 0.992 3 T HN 0.475 8.715 8.240 -0.000 0.000 0.540 4 M N 0.514 120.114 119.600 -0.000 0.000 2.602 4 M HA 0.740 5.220 4.480 -0.000 0.000 0.312 4 M C -2.930 173.370 176.300 -0.000 0.000 1.181 4 M CA -2.401 52.899 55.300 -0.000 0.000 0.910 4 M CB 1.410 34.010 32.600 -0.000 0.000 1.723 4 M HN -0.309 7.981 8.290 -0.000 0.000 0.459 5 P HA 0.395 4.815 4.420 -0.000 0.000 0.274 5 P C -2.645 174.655 177.300 -0.000 0.000 1.231 5 P CA -0.676 62.424 63.100 -0.000 0.000 0.790 5 P CB -0.284 31.416 31.700 -0.000 0.000 0.951 6 P HA 0.258 4.678 4.420 -0.000 0.000 0.274 6 P C -2.196 175.104 177.300 -0.000 0.000 1.237 6 P CA -1.159 61.941 63.100 -0.000 0.000 0.793 6 P CB -0.766 30.934 31.700 -0.000 0.000 0.977 7 P HA 0.194 4.614 4.420 -0.000 0.000 0.272 7 P C -0.037 177.263 177.300 -0.000 0.000 1.230 7 P CA -0.211 62.889 63.100 -0.000 0.000 0.788 7 P CB 0.707 32.407 31.700 -0.000 0.000 0.949 8 L N 1.641 122.864 121.223 -0.000 0.000 2.464 8 L HA 0.254 4.594 4.340 -0.000 0.000 0.264 8 L C -1.712 175.158 176.870 -0.000 0.000 1.199 8 L CA -1.829 53.011 54.840 -0.000 0.000 0.818 8 L CB -0.744 41.315 42.059 -0.000 0.000 1.102 8 L HN 0.274 8.504 8.230 -0.000 0.000 0.473 9 P HA 0.142 4.562 4.420 -0.000 0.000 0.269 9 P C -2.096 175.204 177.300 -0.000 0.000 1.209 9 P CA -0.708 62.392 63.100 -0.000 0.000 0.776 9 P CB -0.172 31.528 31.700 -0.000 0.000 0.876 10 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 10 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 10 P CB 0.000 31.700 31.700 -0.000 0.000 0.726