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 1xhm_1_C DATA FIRST_RESID 1 DATA SEQUENCE SIGKAFKILG YPD 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 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1 S C 0.000 174.551 174.600 -0.081 0.000 1.055 1 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 1 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 2 I N 3.156 123.657 120.570 -0.115 0.000 2.614 2 I HA -0.017 4.153 4.170 -0.001 0.000 0.258 2 I C 2.491 178.379 176.117 -0.382 0.000 1.189 2 I CA 1.390 62.511 61.300 -0.299 0.000 1.462 2 I CB -0.617 37.214 38.000 -0.281 0.000 1.092 2 I HN 0.522 8.732 8.210 0.000 0.000 0.442 3 G N 1.386 110.160 108.800 -0.043 0.000 2.422 3 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.218 3 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.218 3 G C 1.659 176.607 174.900 0.079 0.000 1.146 3 G CA 0.864 46.057 45.100 0.155 0.000 0.769 3 G HN 0.239 8.529 8.290 0.000 0.000 0.547 4 K N 1.335 121.735 120.400 -0.001 0.000 2.032 4 K HA 0.046 4.366 4.320 -0.001 0.000 0.209 4 K C 2.606 179.201 176.600 -0.009 0.000 1.048 4 K CA 1.786 58.075 56.287 0.003 0.000 0.927 4 K CB -0.711 31.778 32.500 -0.018 0.000 0.712 4 K HN 0.177 8.427 8.250 0.000 0.000 0.441 5 A N -0.390 122.368 122.820 -0.105 0.000 1.930 5 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 5 A C 1.994 179.572 177.584 -0.010 0.000 1.175 5 A CA 1.310 53.276 52.037 -0.120 0.000 0.627 5 A CB -0.768 18.081 19.000 -0.253 0.000 0.815 5 A HN 0.341 8.491 8.150 0.000 0.000 0.443 6 F N 0.094 120.101 119.950 0.095 0.000 2.216 6 F HA -0.063 4.464 4.527 -0.001 0.000 0.300 6 F C 2.170 178.101 175.800 0.218 0.000 1.085 6 F CA 1.523 59.641 58.000 0.196 0.000 1.326 6 F CB -0.541 38.506 39.000 0.078 0.000 1.027 6 F HN 0.110 8.410 8.300 0.000 0.000 0.497 7 K N 0.879 121.451 120.400 0.287 0.000 2.026 7 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 7 K C 1.969 178.645 176.600 0.127 0.000 1.048 7 K CA 1.407 57.802 56.287 0.180 0.000 0.929 7 K CB -0.572 31.995 32.500 0.112 0.000 0.713 7 K HN 0.212 8.462 8.250 0.000 0.000 0.439 8 I N 0.336 120.966 120.570 0.100 0.000 2.226 8 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 8 I C 1.819 177.970 176.117 0.055 0.000 1.100 8 I CA 1.007 62.342 61.300 0.058 0.000 1.374 8 I CB -0.228 37.792 38.000 0.034 0.000 1.057 8 I HN 0.097 8.307 8.210 0.000 0.000 0.413 9 L N 0.802 122.092 121.223 0.111 0.000 2.456 9 L HA 0.037 4.377 4.340 -0.001 0.000 0.224 9 L C 0.926 177.733 176.870 -0.105 0.000 1.148 9 L CA 0.542 55.425 54.840 0.072 0.000 0.825 9 L CB -0.760 41.453 42.059 0.257 0.000 0.937 9 L HN 0.529 8.759 8.230 0.000 0.000 0.450 10 G N -0.415 108.343 108.800 -0.070 0.000 2.963 10 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.262 10 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.262 10 G C -0.918 173.761 174.900 -0.369 0.000 1.043 10 G CA -0.771 44.223 45.100 -0.177 0.000 1.223 10 G HN 0.104 8.394 8.290 0.000 0.000 0.574 11 Y N 0.884 121.214 120.300 0.050 0.000 2.433 11 Y HA 0.587 5.138 4.550 0.000 0.000 0.337 11 Y C -1.587 174.320 175.900 0.013 0.000 1.026 11 Y CA -1.986 56.125 58.100 0.018 0.000 1.037 11 Y CB 2.235 40.697 38.460 0.003 0.000 1.245 11 Y HN 0.323 8.603 8.280 0.000 0.000 0.443 12 P HA 0.112 4.532 4.420 0.000 0.000 0.269 12 P C -0.521 176.823 177.300 0.073 0.000 1.209 12 P CA 0.143 63.295 63.100 0.087 0.000 0.776 12 P CB 0.866 32.601 31.700 0.059 0.000 0.876 13 D N 0.000 120.432 120.400 0.054 0.000 0.000 13 D HA 0.000 4.640 4.640 -0.001 0.000 0.000 13 D CA 0.000 54.026 54.000 0.043 0.000 0.000 13 D CB 0.000 40.813 40.800 0.022 0.000 0.000 13 D HN 0.000 8.370 8.370 0.000 0.000 0.000