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 2ovm_1_B DATA FIRST_RESID 2263 DATA SEQUENCE LEDIIRKALM G 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 2263 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2263 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2263 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 2263 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2264 E N 1.661 121.861 120.200 -0.000 0.000 2.233 2264 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 2264 E C 1.071 177.671 176.600 -0.000 0.000 1.004 2264 E CA 2.299 58.699 56.400 -0.000 0.000 0.819 2264 E CB 0.201 29.901 29.700 -0.000 0.000 0.738 2264 E HN 0.461 8.821 8.360 -0.000 0.000 0.478 2265 D N -0.468 119.932 120.400 -0.000 0.000 2.249 2265 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 2265 D C 1.747 178.047 176.300 -0.000 0.000 0.962 2265 D CA 0.658 54.658 54.000 -0.000 0.000 0.860 2265 D CB 0.138 40.938 40.800 -0.000 0.000 0.955 2265 D HN 0.307 8.677 8.370 -0.000 0.000 0.505 2266 I N 0.066 120.636 120.570 -0.000 0.000 2.333 2266 I HA -0.083 4.087 4.170 -0.000 0.000 0.246 2266 I C 1.716 177.833 176.117 -0.000 0.000 1.106 2266 I CA 0.661 61.961 61.300 -0.000 0.000 1.411 2266 I CB 0.029 38.029 38.000 -0.000 0.000 1.082 2266 I HN -0.079 8.131 8.210 -0.000 0.000 0.420 2267 I N 0.543 121.113 120.570 -0.000 0.000 3.444 2267 I HA -0.121 4.049 4.170 -0.000 0.000 0.287 2267 I C 2.449 178.566 176.117 -0.000 0.000 1.302 2267 I CA 0.621 61.921 61.300 -0.000 0.000 1.368 2267 I CB -0.262 37.738 38.000 -0.000 0.000 1.048 2267 I HN 0.198 8.408 8.210 -0.000 0.000 0.487 2268 R N 1.192 121.692 120.500 -0.000 0.000 2.191 2268 R HA 0.010 4.350 4.340 -0.000 0.000 0.196 2268 R C 2.428 178.728 176.300 -0.000 0.000 0.991 2268 R CA 0.934 57.033 56.100 -0.000 0.000 1.075 2268 R CB 0.062 30.362 30.300 -0.000 0.000 1.040 2268 R HN 0.146 8.416 8.270 -0.000 0.000 0.526 2269 K N 0.272 120.672 120.400 -0.000 0.000 2.366 2269 K HA 0.177 4.497 4.320 -0.000 0.000 0.198 2269 K C 1.686 178.286 176.600 -0.000 0.000 1.044 2269 K CA 1.062 57.349 56.287 -0.000 0.000 0.973 2269 K CB -0.312 32.188 32.500 -0.000 0.000 0.767 2269 K HN 0.393 8.643 8.250 -0.000 0.000 0.475 2270 A N 0.506 123.326 122.820 -0.000 0.000 1.903 2270 A HA 0.204 4.524 4.320 -0.000 0.000 0.213 2270 A C 2.361 179.945 177.584 -0.000 0.000 1.185 2270 A CA 0.996 53.033 52.037 -0.000 0.000 0.628 2270 A CB -0.149 18.851 19.000 -0.000 0.000 0.830 2270 A HN 0.364 8.514 8.150 -0.000 0.000 0.446 2271 L N -0.577 120.646 121.223 -0.000 0.000 2.083 2271 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 2271 L C 1.892 178.762 176.870 -0.000 0.000 1.083 2271 L CA 1.065 55.905 54.840 -0.000 0.000 0.752 2271 L CB -0.264 41.795 42.059 -0.000 0.000 0.899 2271 L HN 0.404 8.634 8.230 -0.000 0.000 0.433 2272 M N -0.379 119.221 119.600 -0.000 0.000 2.631 2272 M HA 0.184 4.664 4.480 -0.000 0.000 0.241 2272 M C 0.646 176.946 176.300 -0.000 0.000 1.255 2272 M CA -0.116 55.184 55.300 -0.000 0.000 0.983 2272 M CB -0.430 32.170 32.600 -0.000 0.000 1.580 2272 M HN 0.122 8.412 8.290 -0.000 0.000 0.464 2273 G N 0.000 108.800 108.800 -0.000 0.000 0.000 2273 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 2273 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 2273 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 2273 G HN 0.000 8.290 8.290 -0.000 0.000 0.000