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 1u8t_1_F DATA FIRST_RESID 4 DATA SEQUENCE SILSQAEIDA LLN 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 4 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 4 S C 0.000 174.600 174.600 -0.000 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 5 I N 2.841 123.411 120.570 -0.000 0.000 2.471 5 I HA 0.191 4.361 4.170 -0.000 0.000 0.286 5 I C -0.455 175.662 176.117 -0.000 0.000 1.079 5 I CA -0.362 60.938 61.300 -0.000 0.000 1.398 5 I CB 0.532 38.532 38.000 -0.000 0.000 1.403 5 I HN 0.325 8.535 8.210 -0.000 0.000 0.530 6 L N 6.298 127.521 121.223 -0.000 0.000 2.325 6 L HA 0.333 4.673 4.340 -0.000 0.000 0.279 6 L C 0.454 177.324 176.870 -0.000 0.000 1.054 6 L CA 0.058 54.898 54.840 -0.000 0.000 0.804 6 L CB 1.635 43.694 42.059 -0.000 0.000 1.200 6 L HN 0.671 8.901 8.230 -0.000 0.000 0.436 7 S N 1.569 117.269 115.700 -0.000 0.000 2.632 7 S HA 0.202 4.672 4.470 -0.000 0.000 0.267 7 S C 0.842 175.442 174.600 -0.000 0.000 1.276 7 S CA -0.309 57.891 58.200 -0.000 0.000 0.998 7 S CB 1.043 64.243 63.200 -0.000 0.000 0.953 7 S HN 0.578 8.888 8.310 -0.000 0.000 0.547 8 Q N 1.683 121.483 119.800 -0.000 0.000 2.077 8 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 8 Q C 2.187 178.187 176.000 -0.000 0.000 0.989 8 Q CA 2.600 58.403 55.803 -0.000 0.000 0.853 8 Q CB -1.175 27.563 28.738 -0.000 0.000 0.907 8 Q HN 0.955 9.225 8.270 -0.000 0.000 0.418 9 A N 0.181 123.001 122.820 -0.000 0.000 1.883 9 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 9 A C 1.986 179.570 177.584 -0.000 0.000 1.186 9 A CA 1.797 53.834 52.037 -0.000 0.000 0.624 9 A CB -0.685 18.315 19.000 -0.000 0.000 0.822 9 A HN 0.583 8.733 8.150 -0.000 0.000 0.444 10 E N -0.512 119.688 120.200 -0.000 0.000 2.051 10 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 10 E C 1.883 178.483 176.600 -0.000 0.000 0.991 10 E CA 1.232 57.632 56.400 -0.000 0.000 0.799 10 E CB -0.277 29.424 29.700 -0.000 0.000 0.748 10 E HN 0.685 9.045 8.360 -0.000 0.000 0.449 11 I N 1.472 122.042 120.570 -0.000 0.000 2.286 11 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 11 I C 1.677 177.794 176.117 -0.000 0.000 1.115 11 I CA 0.929 62.229 61.300 -0.000 0.000 1.392 11 I CB -0.127 37.873 38.000 -0.000 0.000 1.065 11 I HN 0.025 8.235 8.210 -0.000 0.000 0.418 12 D N 0.899 121.299 120.400 -0.000 0.000 2.221 12 D HA -0.158 4.482 4.640 -0.000 0.000 0.204 12 D C 2.191 178.491 176.300 -0.000 0.000 0.982 12 D CA 1.322 55.322 54.000 -0.000 0.000 0.857 12 D CB -0.065 40.735 40.800 -0.000 0.000 0.934 12 D HN 0.375 8.745 8.370 -0.000 0.000 0.475 13 A N 0.164 122.984 122.820 -0.000 0.000 2.015 13 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 13 A C 1.913 179.497 177.584 -0.000 0.000 1.163 13 A CA 0.942 52.979 52.037 -0.000 0.000 0.646 13 A CB -0.348 18.652 19.000 -0.000 0.000 0.806 13 A HN 0.394 8.544 8.150 -0.000 0.000 0.448 14 L N -5.268 115.955 121.223 -0.000 0.000 3.184 14 L HA 0.569 4.909 4.340 -0.000 0.000 0.283 14 L C 0.822 177.692 176.870 -0.000 0.000 1.218 14 L CA -0.005 54.834 54.840 -0.000 0.000 1.028 14 L CB 0.333 42.392 42.059 -0.000 0.000 1.400 14 L HN 0.108 8.338 8.230 -0.000 0.000 0.591 15 L N -1.064 120.159 121.223 -0.000 0.000 2.753 15 L HA 0.363 4.703 4.340 -0.000 0.000 0.238 15 L C 0.313 177.183 176.870 -0.000 0.000 1.028 15 L CA -0.056 54.784 54.840 -0.000 0.000 0.966 15 L CB 0.515 42.574 42.059 -0.000 0.000 1.681 15 L HN 0.260 8.490 8.230 -0.000 0.000 0.511 16 N N 0.000 118.700 118.700 -0.000 0.000 0.000 16 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 16 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 16 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 16 N HN 0.000 8.380 8.380 -0.000 0.000 0.000