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_B 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 0.520 4.940 4.420 -0.000 0.000 0.279 172 P C -0.306 176.994 177.300 -0.000 0.000 1.276 172 P CA -0.566 62.534 63.100 -0.000 0.000 0.801 172 P CB 0.539 32.239 31.700 -0.000 0.000 1.127 173 I N -0.474 120.096 120.570 -0.000 0.000 4.202 173 I HA 0.430 4.600 4.170 -0.000 0.000 0.242 173 I C 0.361 176.478 176.117 -0.000 0.000 1.483 173 I CA -1.195 60.105 61.300 -0.000 0.000 1.007 173 I CB 0.268 38.268 38.000 -0.000 0.000 1.638 173 I HN 0.239 8.449 8.210 -0.000 0.000 0.682 174 R N 0.032 120.532 120.500 -0.000 0.000 2.638 174 R HA 0.188 4.528 4.340 -0.000 0.000 0.261 174 R C 0.259 176.559 176.300 -0.000 0.000 1.515 174 R CA -0.476 55.624 56.100 -0.000 0.000 1.623 174 R CB 0.484 30.784 30.300 -0.000 0.000 1.347 174 R HN 0.382 8.652 8.270 -0.000 0.000 0.705 175 K N 0.819 121.219 120.400 -0.000 0.000 2.127 175 K HA -0.319 4.001 4.320 -0.000 0.000 0.222 175 K C 1.833 178.433 176.600 -0.000 0.000 1.034 175 K CA 2.398 58.685 56.287 -0.000 0.000 0.955 175 K CB -1.439 31.061 32.500 -0.000 0.000 0.786 175 K HN 0.441 8.691 8.250 -0.000 0.000 0.465 176 G N 0.411 109.211 108.800 -0.000 0.000 2.545 176 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.222 176 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.222 176 G C 1.115 176.015 174.900 -0.000 0.000 1.126 176 G CA 1.084 46.184 45.100 -0.000 0.000 0.754 176 G HN 0.522 8.812 8.290 -0.000 0.000 0.583 177 Q N 0.497 120.297 119.800 -0.000 0.000 2.404 177 Q HA 0.217 4.557 4.340 -0.000 0.000 0.272 177 Q C 0.016 176.016 176.000 -0.000 0.000 0.939 177 Q CA 0.042 55.845 55.803 -0.000 0.000 0.945 177 Q CB 0.059 28.797 28.738 -0.000 0.000 1.195 177 Q HN 0.304 8.574 8.270 -0.000 0.000 0.415 178 R N 0.877 121.377 120.500 -0.000 0.000 2.439 178 R HA 0.220 4.560 4.340 -0.000 0.000 0.310 178 R C -1.182 175.118 176.300 -0.000 0.000 0.955 178 R CA -0.885 55.215 56.100 -0.000 0.000 0.853 178 R CB 1.323 31.623 30.300 -0.000 0.000 1.171 178 R HN 0.204 8.474 8.270 -0.000 0.000 0.449 179 D N 3.449 123.849 120.400 -0.000 0.000 2.450 179 D HA 0.081 4.721 4.640 -0.000 0.000 0.247 179 D C 0.431 176.731 176.300 -0.000 0.000 1.162 179 D CA 0.354 54.354 54.000 -0.000 0.000 0.879 179 D CB 0.845 41.645 40.800 -0.000 0.000 1.163 179 D HN 0.212 8.582 8.370 -0.000 0.000 0.472 183 G N 1.385 110.185 108.800 -0.000 0.000 2.552 183 G HA2 0.735 4.695 3.960 -0.000 0.000 0.324 183 G HA3 0.735 4.695 3.960 -0.000 0.000 0.324 183 G C -0.282 174.618 174.900 -0.000 0.000 1.217 183 G CA -0.849 44.251 45.100 -0.000 0.000 0.989 183 G HN 0.638 8.928 8.290 -0.000 0.000 0.490 184 L N 0.792 122.015 121.223 -0.000 0.000 2.456 184 L HA 0.270 4.610 4.340 -0.000 0.000 0.246 184 L C 0.876 177.747 176.870 -0.000 0.000 1.238 184 L CA 0.078 54.918 54.840 -0.000 0.000 0.826 184 L CB 0.168 42.227 42.059 -0.000 0.000 1.150 184 L HN 1.011 9.241 8.230 -0.000 0.000 0.514 185 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