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 1a81_1_H DATA FIRST_RESID 168 DATA SEQUENCE PDXEPIRKGQ RDLXSGLN 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 168 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 168 P C 0.000 177.300 177.300 -0.000 0.000 1.155 168 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 168 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 172 P HA 0.487 4.907 4.420 -0.000 0.000 0.279 172 P C -0.296 177.004 177.300 -0.000 0.000 1.252 172 P CA -0.516 62.584 63.100 -0.000 0.000 0.811 172 P CB 0.736 32.436 31.700 -0.000 0.000 1.035 173 I N 1.198 121.768 120.570 -0.000 0.000 2.532 173 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 173 I C 0.992 177.109 176.117 -0.000 0.000 1.014 173 I CA -0.856 60.444 61.300 -0.000 0.000 1.340 173 I CB 0.990 38.990 38.000 -0.000 0.000 1.422 173 I HN 0.305 8.515 8.210 -0.000 0.000 0.528 174 R N 4.187 124.687 120.500 -0.000 0.000 2.593 174 R HA 0.049 4.389 4.340 -0.000 0.000 0.282 174 R C 0.926 177.226 176.300 -0.000 0.000 1.300 174 R CA -0.521 55.579 56.100 -0.000 0.000 1.221 174 R CB 0.298 30.598 30.300 -0.000 0.000 1.157 174 R HN 0.441 8.711 8.270 -0.000 0.000 0.555 175 K N 1.059 121.459 120.400 -0.000 0.000 2.071 175 K HA -0.232 4.088 4.320 -0.000 0.000 0.217 175 K C 1.767 178.367 176.600 -0.000 0.000 1.054 175 K CA 1.993 58.280 56.287 -0.000 0.000 0.937 175 K CB -1.214 31.286 32.500 -0.000 0.000 0.719 175 K HN 0.525 8.775 8.250 -0.000 0.000 0.454 176 G N -0.009 108.791 108.800 -0.000 0.000 2.605 176 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.222 176 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.222 176 G C 1.074 175.974 174.900 -0.000 0.000 1.092 176 G CA 0.973 46.073 45.100 -0.000 0.000 0.730 176 G HN 0.460 8.750 8.290 -0.000 0.000 0.588 177 Q N -0.511 119.289 119.800 -0.000 0.000 2.186 177 Q HA 0.292 4.632 4.340 -0.000 0.000 0.241 177 Q C -0.200 175.800 176.000 -0.000 0.000 0.849 177 Q CA -0.222 55.581 55.803 -0.000 0.000 1.053 177 Q CB 0.576 29.314 28.738 -0.000 0.000 1.146 177 Q HN 0.453 8.723 8.270 -0.000 0.000 0.475 178 R N -0.335 120.165 120.500 -0.000 0.000 2.445 178 R HA 0.425 4.766 4.340 -0.000 0.000 0.308 178 R C -1.007 175.293 176.300 -0.000 0.000 0.961 178 R CA -0.719 55.382 56.100 -0.000 0.000 0.862 178 R CB 0.856 31.156 30.300 -0.000 0.000 1.144 178 R HN -0.121 8.149 8.270 -0.000 0.000 0.447 179 D N 3.569 123.969 120.400 -0.000 0.000 2.383 179 D HA 0.086 4.726 4.640 -0.000 0.000 0.245 179 D C 0.367 176.667 176.300 -0.000 0.000 1.263 179 D CA 0.134 54.134 54.000 -0.000 0.000 0.936 179 D CB 0.374 41.174 40.800 -0.000 0.000 1.053 179 D HN 0.366 8.736 8.370 -0.000 0.000 0.507 183 G N 0.380 109.180 108.800 -0.000 0.000 2.569 183 G HA2 0.712 4.672 3.960 -0.000 0.000 0.300 183 G HA3 0.712 4.672 3.960 -0.000 0.000 0.300 183 G C -0.662 174.238 174.900 -0.000 0.000 1.269 183 G CA -0.949 44.151 45.100 -0.000 0.000 0.959 183 G HN 0.648 8.938 8.290 -0.000 0.000 0.478 184 L N 1.250 122.473 121.223 -0.000 0.000 2.461 184 L HA 0.225 4.565 4.340 -0.000 0.000 0.259 184 L C 0.962 177.832 176.870 -0.000 0.000 1.248 184 L CA 0.342 55.182 54.840 -0.000 0.000 0.823 184 L CB 0.312 42.371 42.059 -0.000 0.000 1.111 184 L HN 1.048 9.278 8.230 -0.000 0.000 0.516 185 N N 0.000 118.700 118.700 -0.000 0.000 0.000 185 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 185 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 185 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 185 N HN 0.000 8.380 8.380 -0.000 0.000 0.000