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 3h52_1_M DATA FIRST_RESID 2265 DATA SEQUENCE DIIRKALMGS 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 2265 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2265 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2265 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2265 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2266 I N -0.015 120.555 120.570 -0.000 0.000 2.315 2266 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 2266 I C 2.319 178.436 176.117 -0.000 0.000 1.125 2266 I CA 1.580 62.880 61.300 -0.000 0.000 1.392 2266 I CB -1.305 36.695 38.000 -0.000 0.000 1.065 2266 I HN 0.505 8.715 8.210 -0.000 0.000 0.424 2267 I N -1.362 119.208 120.570 -0.000 0.000 2.400 2267 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 2267 I C 2.812 178.929 176.117 -0.000 0.000 1.109 2267 I CA 0.668 61.968 61.300 -0.000 0.000 1.425 2267 I CB -0.581 37.419 38.000 -0.000 0.000 1.094 2267 I HN 0.270 8.480 8.210 -0.000 0.000 0.425 2268 R N 1.215 121.715 120.500 -0.000 0.000 2.081 2268 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 2268 R C 2.244 178.544 176.300 -0.000 0.000 1.131 2268 R CA 1.004 57.104 56.100 -0.000 0.000 0.960 2268 R CB -0.523 29.777 30.300 -0.000 0.000 0.856 2268 R HN 0.257 8.527 8.270 -0.000 0.000 0.436 2269 K N 0.665 121.065 120.400 -0.000 0.000 2.001 2269 K HA -0.129 4.191 4.320 -0.000 0.000 0.214 2269 K C 1.891 178.491 176.600 -0.000 0.000 1.050 2269 K CA 1.853 58.140 56.287 -0.000 0.000 0.934 2269 K CB -0.225 32.275 32.500 -0.000 0.000 0.718 2269 K HN 0.143 8.393 8.250 -0.000 0.000 0.443 2270 A N 1.200 124.020 122.820 -0.000 0.000 1.930 2270 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 2270 A C 2.334 179.918 177.584 -0.000 0.000 1.175 2270 A CA 1.091 53.127 52.037 -0.000 0.000 0.627 2270 A CB -0.460 18.540 19.000 -0.000 0.000 0.815 2270 A HN 0.357 8.507 8.150 -0.000 0.000 0.443 2271 L N -0.521 120.702 121.223 -0.000 0.000 2.005 2271 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 2271 L C 1.729 178.599 176.870 -0.000 0.000 1.072 2271 L CA 1.609 56.449 54.840 -0.000 0.000 0.744 2271 L CB -0.190 41.870 42.059 -0.000 0.000 0.895 2271 L HN 0.638 8.868 8.230 -0.000 0.000 0.433 2272 M N -1.277 118.323 119.600 -0.000 0.000 3.512 2272 M HA 0.401 4.881 4.480 -0.000 0.000 0.231 2272 M C 0.887 177.187 176.300 -0.000 0.000 1.345 2272 M CA 0.370 55.670 55.300 -0.000 0.000 1.504 2272 M CB 0.188 32.788 32.600 -0.000 0.000 1.074 2272 M HN 0.192 8.482 8.290 -0.000 0.000 0.615 2273 G N 0.752 109.552 108.800 -0.000 0.000 4.861 2273 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.226 2273 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.226 2273 G C 0.246 175.146 174.900 -0.000 0.000 1.350 2273 G CA 0.496 45.596 45.100 -0.000 0.000 1.018 2273 G HN 0.948 9.238 8.290 -0.000 0.000 0.712 2274 S N 0.000 115.700 115.700 -0.000 0.000 2.498 2274 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2274 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2274 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2274 S HN 0.000 8.310 8.310 -0.000 0.000 0.517