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 2uwe_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALWGFFPVL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.642 177.584 0.097 0.000 1.274 1 A CA 0.000 52.078 52.037 0.069 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 L N 1.331 122.629 121.223 0.124 0.000 2.473 2 L HA 0.181 4.511 4.340 -0.016 0.000 0.268 2 L C 0.484 177.506 176.870 0.253 0.000 1.215 2 L CA -0.228 54.721 54.840 0.181 0.000 0.823 2 L CB 0.399 42.572 42.059 0.191 0.000 1.099 2 L HN 0.838 nan 8.230 nan 0.000 0.483 3 W N 1.356 122.691 121.300 0.057 0.000 2.181 3 W HA 0.216 4.868 4.660 -0.012 0.000 0.335 3 W C 0.998 177.494 176.519 -0.038 0.000 1.310 3 W CA -0.747 56.606 57.345 0.013 0.000 1.226 3 W CB 0.764 30.233 29.460 0.015 0.000 1.155 3 W HN 0.496 nan 8.180 nan 0.000 0.565 4 G N 4.308 113.007 108.800 -0.168 0.000 3.233 4 G HA2 0.039 3.989 3.960 -0.016 0.000 0.234 4 G HA3 0.039 3.989 3.960 -0.016 0.000 0.234 4 G C -0.884 173.256 174.900 -1.266 0.000 1.137 4 G CA -0.254 44.553 45.100 -0.488 0.000 0.763 4 G HN 0.263 nan 8.290 nan 0.000 0.549 5 F N 1.065 119.888 119.950 -1.879 0.000 2.469 5 F HA 0.682 5.202 4.527 -0.011 0.000 0.332 5 F C -1.313 173.403 175.800 -1.806 0.000 1.103 5 F CA -2.334 54.560 58.000 -1.844 0.000 0.979 5 F CB 1.479 39.553 39.000 -1.543 0.000 1.137 5 F HN -0.064 nan 8.300 nan 0.000 0.463 6 F N 5.938 125.194 119.950 -1.157 0.000 2.449 6 F HA 0.384 4.905 4.527 -0.010 0.000 0.344 6 F C -2.119 173.290 175.800 -0.652 0.000 1.180 6 F CA -2.184 55.401 58.000 -0.692 0.000 1.209 6 F CB -0.542 38.204 39.000 -0.423 0.000 1.440 6 F HN 0.239 nan 8.300 nan 0.000 0.526 7 P HA 0.320 nan 4.420 nan 0.000 0.272 7 P C -0.372 176.899 177.300 -0.047 0.000 1.223 7 P CA -0.218 62.779 63.100 -0.172 0.000 0.784 7 P CB 1.960 33.708 31.700 0.079 0.000 0.923 8 V N 0.161 120.058 119.914 -0.029 0.000 2.850 8 V HA 0.505 4.615 4.120 -0.016 0.000 0.315 8 V C 0.277 176.384 176.094 0.022 0.000 1.064 8 V CA -1.028 61.269 62.300 -0.006 0.000 0.979 8 V CB 0.993 32.804 31.823 -0.020 0.000 1.039 8 V HN 0.364 nan 8.190 nan 0.000 0.452 9 L N 0.000 121.236 121.223 0.021 0.000 2.949 9 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 9 L CA 0.000 54.856 54.840 0.027 0.000 0.813 9 L CB 0.000 42.074 42.059 0.025 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502