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_N DATA FIRST_RESID 2260 DATA SEQUENCE NLGLEDIIRK ALMGS 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 2260 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 2260 N C 0.000 175.510 175.510 -0.000 0.000 1.280 2260 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 2260 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2261 L N 0.709 121.932 121.223 -0.000 0.000 2.596 2261 L HA 0.978 5.318 4.340 -0.000 0.000 0.265 2261 L C 0.709 177.579 176.870 -0.000 0.000 0.962 2261 L CA -0.502 54.339 54.840 -0.000 0.000 0.891 2261 L CB 0.909 42.968 42.059 -0.000 0.000 1.248 2261 L HN 1.004 9.234 8.230 -0.000 0.000 0.410 2262 G N 0.150 108.950 108.800 -0.000 0.000 2.664 2262 G HA2 0.394 4.354 3.960 -0.000 0.000 0.242 2262 G HA3 0.394 4.354 3.960 -0.000 0.000 0.242 2262 G C 1.159 176.059 174.900 -0.000 0.000 1.225 2262 G CA 0.384 45.484 45.100 -0.000 0.000 0.849 2262 G HN 1.391 9.681 8.290 -0.000 0.000 0.581 2263 L N 0.012 121.235 121.223 -0.000 0.000 1.970 2263 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 2263 L C 3.003 179.873 176.870 -0.000 0.000 1.071 2263 L CA 2.645 57.485 54.840 -0.000 0.000 0.751 2263 L CB -0.386 41.673 42.059 -0.000 0.000 0.889 2263 L HN 0.952 9.182 8.230 -0.000 0.000 0.432 2264 E N -0.993 119.207 120.200 -0.000 0.000 2.267 2264 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 2264 E C 1.608 178.208 176.600 -0.000 0.000 0.998 2264 E CA 1.480 57.880 56.400 -0.000 0.000 0.830 2264 E CB -0.295 29.405 29.700 -0.000 0.000 0.751 2264 E HN 0.510 8.870 8.360 -0.000 0.000 0.491 2265 D N 0.892 121.292 120.400 -0.000 0.000 2.117 2265 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 2265 D C 1.999 178.299 176.300 -0.000 0.000 0.982 2265 D CA 0.969 54.969 54.000 -0.000 0.000 0.828 2265 D CB -0.064 40.736 40.800 -0.000 0.000 0.967 2265 D HN 0.316 8.686 8.370 -0.000 0.000 0.464 2266 I N 0.560 121.130 120.570 -0.000 0.000 2.179 2266 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 2266 I C 2.468 178.585 176.117 -0.000 0.000 1.088 2266 I CA 0.708 62.008 61.300 -0.000 0.000 1.357 2266 I CB -0.172 37.828 38.000 -0.000 0.000 1.051 2266 I HN 0.007 8.217 8.210 -0.000 0.000 0.409 2267 I N 0.241 120.811 120.570 -0.000 0.000 2.163 2267 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 2267 I C 2.843 178.960 176.117 -0.000 0.000 1.085 2267 I CA 1.370 62.670 61.300 -0.000 0.000 1.347 2267 I CB -0.502 37.498 38.000 -0.000 0.000 1.044 2267 I HN 0.242 8.452 8.210 -0.000 0.000 0.408 2268 R N 1.552 122.052 120.500 -0.000 0.000 2.070 2268 R HA -0.200 4.140 4.340 -0.000 0.000 0.232 2268 R C 2.323 178.623 176.300 -0.000 0.000 1.138 2268 R CA 1.702 57.802 56.100 -0.000 0.000 0.936 2268 R CB -0.169 30.131 30.300 -0.000 0.000 0.839 2268 R HN 0.270 8.540 8.270 -0.000 0.000 0.429 2269 K N -0.155 120.245 120.400 -0.000 0.000 2.074 2269 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 2269 K C 2.077 178.677 176.600 -0.000 0.000 1.048 2269 K CA 1.666 57.953 56.287 -0.000 0.000 0.926 2269 K CB -0.189 32.311 32.500 -0.000 0.000 0.713 2269 K HN 0.282 8.532 8.250 -0.000 0.000 0.444 2270 A N 1.375 124.195 122.820 -0.000 0.000 1.898 2270 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 2270 A C 2.071 179.655 177.584 -0.000 0.000 1.181 2270 A CA 0.982 53.019 52.037 -0.000 0.000 0.620 2270 A CB -0.569 18.431 19.000 -0.000 0.000 0.819 2270 A HN 0.197 8.347 8.150 -0.000 0.000 0.442 2271 L N -2.145 119.078 121.223 -0.000 0.000 2.261 2271 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 2271 L C 2.382 179.252 176.870 -0.000 0.000 1.114 2271 L CA 1.472 56.312 54.840 -0.000 0.000 0.777 2271 L CB -0.207 41.852 42.059 -0.000 0.000 0.910 2271 L HN 0.466 8.696 8.230 -0.000 0.000 0.440 2272 M N -2.358 117.242 119.600 -0.000 0.000 3.160 2272 M HA 0.297 4.777 4.480 -0.000 0.000 0.222 2272 M C 0.458 176.758 176.300 -0.000 0.000 1.703 2272 M CA 0.662 55.962 55.300 -0.000 0.000 1.354 2272 M CB 0.996 33.596 32.600 -0.000 0.000 1.115 2272 M HN -0.037 8.253 8.290 -0.000 0.000 0.594 2273 G N -0.182 108.618 108.800 -0.000 0.000 1.885 2273 G HA2 0.401 4.361 3.960 -0.000 0.000 0.309 2273 G HA3 0.401 4.361 3.960 -0.000 0.000 0.309 2273 G C -0.955 173.945 174.900 -0.000 0.000 1.751 2273 G CA -0.661 44.439 45.100 -0.000 0.000 0.949 2273 G HN 0.131 8.421 8.290 -0.000 0.000 0.564 2274 S N 0.000 115.700 115.700 -0.000 0.000 0.000 2274 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 2274 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 2274 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 2274 S HN 0.000 8.310 8.310 -0.000 0.000 0.000