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 2ovh_1_B DATA FIRST_RESID 2262 DATA SEQUENCE GLEAIIRKAL MGK 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 2262 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2262 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2262 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2262 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2263 L N 1.015 122.238 121.223 -0.000 0.000 2.270 2263 L HA 0.176 4.516 4.340 -0.000 0.000 0.210 2263 L C 2.431 179.301 176.870 -0.000 0.000 1.104 2263 L CA 1.404 56.244 54.840 -0.000 0.000 0.804 2263 L CB -0.133 41.926 42.059 -0.000 0.000 0.937 2263 L HN 0.402 8.632 8.230 -0.000 0.000 0.450 2264 E N 1.204 121.404 120.200 -0.000 0.000 2.130 2264 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 2264 E C 2.182 178.782 176.600 -0.000 0.000 0.998 2264 E CA 1.474 57.874 56.400 -0.000 0.000 0.806 2264 E CB 0.083 29.782 29.700 -0.000 0.000 0.738 2264 E HN 0.450 8.810 8.360 -0.000 0.000 0.459 2265 A N 0.820 123.640 122.820 -0.000 0.000 1.898 2265 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 2265 A C 2.159 179.743 177.584 -0.000 0.000 1.181 2265 A CA 1.214 53.251 52.037 -0.000 0.000 0.620 2265 A CB -0.474 18.526 19.000 -0.000 0.000 0.819 2265 A HN 0.341 8.491 8.150 -0.000 0.000 0.442 2266 I N -0.360 120.210 120.570 -0.000 0.000 2.252 2266 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 2266 I C 2.282 178.399 176.117 -0.000 0.000 1.102 2266 I CA 1.196 62.496 61.300 -0.000 0.000 1.385 2266 I CB -0.340 37.660 38.000 -0.000 0.000 1.064 2266 I HN 0.287 8.497 8.210 -0.000 0.000 0.414 2267 I N 0.469 121.039 120.570 -0.000 0.000 2.179 2267 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 2267 I C 2.830 178.947 176.117 -0.000 0.000 1.088 2267 I CA 1.303 62.603 61.300 -0.000 0.000 1.357 2267 I CB -0.451 37.549 38.000 -0.000 0.000 1.051 2267 I HN 0.209 8.419 8.210 -0.000 0.000 0.409 2268 R N 1.683 122.183 120.500 -0.000 0.000 2.083 2268 R HA -0.236 4.104 4.340 -0.000 0.000 0.237 2268 R C 2.617 178.917 176.300 -0.000 0.000 1.137 2268 R CA 2.440 58.540 56.100 -0.000 0.000 0.951 2268 R CB -0.311 29.989 30.300 -0.000 0.000 0.851 2268 R HN 0.255 8.525 8.270 -0.000 0.000 0.434 2269 K N 0.301 120.701 120.400 -0.000 0.000 2.057 2269 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 2269 K C 2.097 178.697 176.600 -0.000 0.000 1.049 2269 K CA 1.525 57.812 56.287 -0.000 0.000 0.931 2269 K CB -1.061 31.439 32.500 -0.000 0.000 0.714 2269 K HN 0.521 8.771 8.250 -0.000 0.000 0.440 2270 A N 0.558 123.378 122.820 -0.000 0.000 1.969 2270 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 2270 A C 2.413 179.997 177.584 -0.000 0.000 1.169 2270 A CA 1.333 53.370 52.037 -0.000 0.000 0.635 2270 A CB -0.269 18.731 19.000 -0.000 0.000 0.810 2270 A HN 0.431 8.581 8.150 -0.000 0.000 0.445 2271 L N -0.862 120.361 121.223 -0.000 0.000 2.156 2271 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 2271 L C 2.611 179.481 176.870 -0.000 0.000 1.095 2271 L CA 0.752 55.592 54.840 -0.000 0.000 0.770 2271 L CB -0.362 41.697 42.059 -0.000 0.000 0.914 2271 L HN 0.355 8.585 8.230 -0.000 0.000 0.439 2272 M N -0.552 119.048 119.600 -0.000 0.000 2.098 2272 M HA 0.030 4.510 4.480 -0.000 0.000 0.262 2272 M C 2.193 178.493 176.300 -0.000 0.000 1.072 2272 M CA 1.358 56.658 55.300 -0.000 0.000 1.133 2272 M CB -2.225 30.375 32.600 -0.000 0.000 1.344 2272 M HN 0.171 8.461 8.290 -0.000 0.000 0.414 2273 G N 1.148 109.948 108.800 -0.000 0.000 3.449 2273 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.212 2273 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.212 2273 G C 0.881 175.781 174.900 -0.000 0.000 1.072 2273 G CA 2.300 47.400 45.100 -0.000 0.000 0.753 2273 G HN 0.692 8.982 8.290 -0.000 0.000 1.155 2274 K N 0.000 120.400 120.400 -0.000 0.000 0.000 2274 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 2274 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 2274 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 2274 K HN 0.000 8.250 8.250 -0.000 0.000 0.000