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_F 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 0.585 5.005 4.420 -0.000 0.000 0.283 172 P C -0.460 176.840 177.300 -0.000 0.000 1.278 172 P CA -0.698 62.402 63.100 -0.000 0.000 0.834 172 P CB 0.593 32.293 31.700 -0.000 0.000 1.150 173 I N -0.034 120.536 120.570 -0.000 0.000 3.062 173 I HA 0.332 4.502 4.170 -0.000 0.000 0.318 173 I C 0.537 176.654 176.117 -0.000 0.000 1.026 173 I CA -1.074 60.226 61.300 -0.000 0.000 1.096 173 I CB 0.831 38.831 38.000 -0.000 0.000 1.348 173 I HN 0.263 8.473 8.210 -0.000 0.000 0.543 174 R N 1.749 122.249 120.500 -0.000 0.000 3.050 174 R HA 0.153 4.493 4.340 -0.000 0.000 0.275 174 R C 0.625 176.925 176.300 -0.000 0.000 1.373 174 R CA -0.573 55.526 56.100 -0.000 0.000 1.612 174 R CB 0.410 30.710 30.300 -0.000 0.000 1.218 174 R HN 0.440 8.710 8.270 -0.000 0.000 0.621 175 K N 0.739 121.139 120.400 -0.000 0.000 2.117 175 K HA -0.243 4.077 4.320 -0.000 0.000 0.215 175 K C 1.846 178.446 176.600 -0.000 0.000 1.053 175 K CA 2.036 58.323 56.287 -0.000 0.000 0.935 175 K CB -1.149 31.351 32.500 -0.000 0.000 0.719 175 K HN 0.495 8.745 8.250 -0.000 0.000 0.460 176 G N 1.108 109.908 108.800 -0.000 0.000 2.581 176 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.223 176 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.223 176 G C 0.401 175.301 174.900 -0.000 0.000 1.094 176 G CA 0.909 46.009 45.100 -0.000 0.000 0.736 176 G HN 0.552 8.842 8.290 -0.000 0.000 0.588 177 Q N 0.246 120.046 119.800 -0.000 0.000 2.842 177 Q HA 0.412 4.752 4.340 -0.000 0.000 0.323 177 Q C -0.575 175.425 176.000 -0.000 0.000 1.111 177 Q CA -0.326 55.477 55.803 -0.000 0.000 1.047 177 Q CB 1.014 29.752 28.738 -0.000 0.000 1.280 177 Q HN 0.065 8.335 8.270 -0.000 0.000 0.475 178 R N 1.725 122.225 120.500 -0.000 0.000 2.514 178 R HA 0.282 4.622 4.340 -0.000 0.000 0.296 178 R C -1.237 175.063 176.300 -0.000 0.000 1.012 178 R CA -0.554 55.546 56.100 -0.000 0.000 0.897 178 R CB 1.562 31.862 30.300 -0.000 0.000 1.184 178 R HN 0.383 8.653 8.270 -0.000 0.000 0.440 179 D N 2.777 123.177 120.400 -0.000 0.000 2.362 179 D HA 0.308 4.948 4.640 -0.000 0.000 0.242 179 D C 0.481 176.781 176.300 -0.000 0.000 1.132 179 D CA 0.097 54.097 54.000 -0.000 0.000 0.907 179 D CB 1.063 41.863 40.800 -0.000 0.000 1.195 179 D HN 0.251 8.621 8.370 -0.000 0.000 0.429 183 G N 0.442 109.242 108.800 -0.000 0.000 2.667 183 G HA2 0.776 4.736 3.960 -0.000 0.000 0.310 183 G HA3 0.776 4.736 3.960 -0.000 0.000 0.310 183 G C -0.845 174.055 174.900 -0.000 0.000 1.259 183 G CA -0.919 44.181 45.100 -0.000 0.000 1.019 183 G HN 0.648 8.938 8.290 -0.000 0.000 0.496 184 L N 0.771 121.994 121.223 -0.000 0.000 2.431 184 L HA 0.540 4.880 4.340 -0.000 0.000 0.260 184 L C 0.294 177.164 176.870 -0.000 0.000 1.098 184 L CA -0.580 54.261 54.840 -0.000 0.000 0.800 184 L CB 1.219 43.278 42.059 -0.000 0.000 1.210 184 L HN 0.991 9.221 8.230 -0.000 0.000 0.465 185 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