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_C 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 0.311 4.731 4.420 -0.000 0.000 0.266 2 P C 0.916 178.216 177.300 -0.000 0.000 1.195 2 P CA 0.525 63.625 63.100 -0.000 0.000 0.768 2 P CB 0.624 32.324 31.700 -0.000 0.000 0.838 3 T N -2.073 112.481 114.554 -0.000 0.000 3.081 3 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 3 T C 0.816 175.516 174.700 -0.000 0.000 1.100 3 T CA -0.145 61.955 62.100 -0.000 0.000 1.038 3 T CB -0.392 68.477 68.868 -0.000 0.000 0.962 3 T HN 0.477 8.717 8.240 -0.000 0.000 0.516 4 M N 1.569 121.169 119.600 -0.000 0.000 2.342 4 M HA 0.620 5.100 4.480 -0.000 0.000 0.332 4 M C -2.653 173.647 176.300 -0.000 0.000 1.166 4 M CA -2.242 53.058 55.300 -0.000 0.000 1.086 4 M CB 0.543 33.143 32.600 -0.000 0.000 1.541 4 M HN -0.247 8.043 8.290 -0.000 0.000 0.462 5 P HA 0.376 4.796 4.420 -0.000 0.000 0.277 5 P C -2.641 174.659 177.300 -0.000 0.000 1.240 5 P CA -0.857 62.243 63.100 -0.000 0.000 0.798 5 P CB -0.245 31.455 31.700 -0.000 0.000 0.979 6 P HA 0.239 4.659 4.420 -0.000 0.000 0.275 6 P C -2.081 175.219 177.300 -0.000 0.000 1.227 6 P CA -1.044 62.056 63.100 -0.000 0.000 0.781 6 P CB -0.538 31.162 31.700 -0.000 0.000 0.906 7 P HA 0.236 4.656 4.420 -0.000 0.000 0.272 7 P C -0.150 177.150 177.300 -0.000 0.000 1.240 7 P CA -0.324 62.776 63.100 -0.000 0.000 0.791 7 P CB 0.870 32.570 31.700 -0.000 0.000 0.978 8 L N 1.444 122.667 121.223 -0.000 0.000 2.439 8 L HA 0.313 4.653 4.340 -0.000 0.000 0.261 8 L C -1.712 175.158 176.870 -0.000 0.000 1.153 8 L CA -1.906 52.934 54.840 -0.000 0.000 0.808 8 L CB -0.389 41.670 42.059 -0.000 0.000 1.126 8 L HN 0.310 8.540 8.230 -0.000 0.000 0.460 9 P HA 0.113 4.533 4.420 -0.000 0.000 0.269 9 P C -2.155 175.145 177.300 -0.000 0.000 1.209 9 P CA -0.719 62.380 63.100 -0.000 0.000 0.776 9 P CB -0.280 31.420 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