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_J 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 0.592 5.012 4.420 -0.000 0.000 0.280 172 P C -0.328 176.972 177.300 -0.000 0.000 1.272 172 P CA -0.646 62.454 63.100 -0.000 0.000 0.819 172 P CB 0.509 32.209 31.700 -0.000 0.000 1.122 173 I N -0.577 119.993 120.570 -0.000 0.000 3.660 173 I HA 0.443 4.613 4.170 -0.000 0.000 0.285 173 I C 0.624 176.741 176.117 -0.000 0.000 1.266 173 I CA -1.216 60.084 61.300 -0.000 0.000 0.987 173 I CB 0.575 38.575 38.000 -0.000 0.000 1.417 173 I HN 0.186 8.396 8.210 -0.000 0.000 0.590 174 R N 0.558 121.058 120.500 -0.000 0.000 2.834 174 R HA 0.165 4.505 4.340 -0.000 0.000 0.362 174 R C 0.499 176.799 176.300 -0.000 0.000 1.147 174 R CA -0.465 55.635 56.100 -0.000 0.000 1.125 174 R CB 0.373 30.673 30.300 -0.000 0.000 1.361 174 R HN 0.506 8.776 8.270 -0.000 0.000 0.598 175 K N 0.784 121.184 120.400 -0.000 0.000 2.195 175 K HA -0.291 4.029 4.320 -0.000 0.000 0.216 175 K C 1.783 178.383 176.600 -0.000 0.000 1.039 175 K CA 2.266 58.553 56.287 -0.000 0.000 0.940 175 K CB -1.519 30.981 32.500 -0.000 0.000 0.778 175 K HN 0.402 8.652 8.250 -0.000 0.000 0.475 176 G N 0.829 109.629 108.800 -0.000 0.000 2.581 176 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.223 176 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.223 176 G C 0.625 175.525 174.900 -0.000 0.000 1.094 176 G CA 0.949 46.049 45.100 -0.000 0.000 0.736 176 G HN 0.533 8.823 8.290 -0.000 0.000 0.588 177 Q N 0.673 120.473 119.800 -0.000 0.000 2.640 177 Q HA 0.241 4.581 4.340 -0.000 0.000 0.389 177 Q C -0.320 175.680 176.000 -0.000 0.000 1.012 177 Q CA -0.163 55.640 55.803 -0.000 0.000 1.060 177 Q CB 0.596 29.334 28.738 -0.000 0.000 1.332 177 Q HN 0.240 8.510 8.270 -0.000 0.000 0.418 178 R N 1.528 122.028 120.500 -0.000 0.000 2.265 178 R HA 0.250 4.590 4.340 -0.000 0.000 0.328 178 R C -0.920 175.380 176.300 -0.000 0.000 0.969 178 R CA -0.671 55.429 56.100 -0.000 0.000 0.832 178 R CB 0.988 31.288 30.300 -0.000 0.000 1.139 178 R HN 0.183 8.453 8.270 -0.000 0.000 0.457 179 D N 3.732 124.132 120.400 -0.000 0.000 2.342 179 D HA 0.164 4.804 4.640 -0.000 0.000 0.260 179 D C 0.421 176.721 176.300 -0.000 0.000 1.278 179 D CA 0.169 54.169 54.000 -0.000 0.000 0.910 179 D CB 0.566 41.366 40.800 -0.000 0.000 1.079 179 D HN 0.180 8.550 8.370 -0.000 0.000 0.496 183 G N 0.147 108.947 108.800 -0.000 0.000 2.600 183 G HA2 0.728 4.688 3.960 -0.000 0.000 0.303 183 G HA3 0.728 4.688 3.960 -0.000 0.000 0.303 183 G C -0.842 174.058 174.900 -0.000 0.000 1.253 183 G CA -1.129 43.971 45.100 -0.000 0.000 0.974 183 G HN 0.684 8.974 8.290 -0.000 0.000 0.483 184 L N 1.052 122.274 121.223 -0.000 0.000 2.475 184 L HA 0.428 4.768 4.340 -0.000 0.000 0.253 184 L C 0.885 177.755 176.870 -0.000 0.000 1.198 184 L CA -0.064 54.776 54.840 -0.000 0.000 0.814 184 L CB 0.566 42.625 42.059 -0.000 0.000 1.134 184 L HN 1.037 9.267 8.230 -0.000 0.000 0.478 185 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