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 1ucy_1_I DATA FIRST_RESID 7 DATA SEQUENCE DFLAEGGGVX XPR 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.358 176.300 0.097 0.000 2.045 7 D CA 0.000 54.047 54.000 0.079 0.000 0.868 7 D CB 0.000 40.830 40.800 0.050 0.000 0.688 8 F N 3.487 123.437 119.950 -0.000 0.000 2.063 8 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 8 F C 1.350 177.150 175.800 -0.000 0.000 1.105 8 F CA 1.657 59.657 58.000 -0.000 0.000 1.215 8 F CB -0.058 38.942 39.000 -0.000 0.000 0.972 8 F HN 0.520 nan 8.300 nan 0.000 0.483 9 L N -0.023 121.239 121.223 0.065 0.000 2.201 9 L HA -0.009 4.331 4.340 0.000 0.000 0.212 9 L C 2.525 179.354 176.870 -0.068 0.000 1.105 9 L CA 1.683 56.511 54.840 -0.021 0.000 0.775 9 L CB -1.610 40.500 42.059 0.085 0.000 0.913 9 L HN 0.260 nan 8.230 nan 0.000 0.440 10 A N -1.487 121.309 122.820 -0.040 0.000 2.067 10 A HA -0.063 4.257 4.320 0.000 0.000 0.217 10 A C 1.964 179.508 177.584 -0.068 0.000 1.156 10 A CA 0.899 52.913 52.037 -0.038 0.000 0.683 10 A CB -0.180 18.813 19.000 -0.011 0.000 0.808 10 A HN 0.358 nan 8.150 nan 0.000 0.455 11 E N -1.375 118.757 120.200 -0.114 0.000 2.474 11 E HA 0.194 4.545 4.350 0.000 0.000 0.195 11 E C 1.125 177.619 176.600 -0.177 0.000 1.039 11 E CA 0.663 56.985 56.400 -0.130 0.000 0.881 11 E CB 0.273 29.894 29.700 -0.131 0.000 0.970 11 E HN 0.739 nan 8.360 nan 0.000 0.486 12 G N 1.145 109.814 108.800 -0.218 0.000 2.159 12 G HA2 -0.215 3.745 3.960 0.000 0.000 0.227 12 G HA3 -0.215 3.745 3.960 0.000 0.000 0.227 12 G C 0.623 175.330 174.900 -0.321 0.000 0.986 12 G CA -0.101 44.873 45.100 -0.210 0.000 0.651 12 G HN 0.450 nan 8.290 nan 0.000 0.523 13 G N -0.183 108.217 108.800 -0.667 0.000 2.483 13 G HA2 0.657 4.617 3.960 0.000 0.000 0.248 13 G HA3 0.657 4.617 3.960 0.000 0.000 0.248 13 G C 0.342 174.930 174.900 -0.521 0.000 1.248 13 G CA 0.361 44.873 45.100 -0.979 0.000 0.838 13 G HN 1.387 nan 8.290 nan 0.000 0.566 14 G N 0.338 109.127 108.800 -0.018 0.000 2.723 14 G HA2 0.633 4.593 3.960 0.000 0.000 0.295 14 G HA3 0.633 4.593 3.960 0.000 0.000 0.295 14 G C 0.000 175.062 174.900 0.269 0.000 1.464 14 G CA 0.039 45.244 45.100 0.175 0.000 1.012 14 G HN 1.260 nan 8.290 nan 0.000 0.522 19 R N 0.000 120.506 120.500 0.010 0.000 0.000 19 R HA 0.000 4.340 4.340 0.000 0.000 0.000 19 R CA 0.000 56.106 56.100 0.010 0.000 0.000 19 R CB 0.000 30.305 30.300 0.008 0.000 0.000 19 R HN 0.000 nan 8.270 nan 0.000 0.000