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_F 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 0.000 176.369 176.300 0.115 0.000 2.045 7 D CA 0.000 54.052 54.000 0.086 0.000 0.868 7 D CB 0.000 40.830 40.800 0.050 0.000 0.688 8 F N 3.090 123.040 119.950 -0.000 0.000 2.043 8 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 8 F C 1.501 177.301 175.800 -0.000 0.000 1.118 8 F CA 1.757 59.757 58.000 -0.000 0.000 1.202 8 F CB -0.158 38.842 39.000 -0.000 0.000 0.965 8 F HN 0.490 nan 8.300 nan 0.000 0.482 9 L N -0.304 120.980 121.223 0.102 0.000 2.043 9 L HA -0.288 4.053 4.340 0.000 0.000 0.212 9 L C 2.745 179.574 176.870 -0.068 0.000 1.075 9 L CA 1.336 56.171 54.840 -0.008 0.000 0.752 9 L CB -1.120 40.980 42.059 0.068 0.000 0.891 9 L HN 0.306 nan 8.230 nan 0.000 0.432 10 A N -0.847 121.953 122.820 -0.034 0.000 1.940 10 A HA -0.187 4.133 4.320 0.000 0.000 0.219 10 A C 2.015 179.556 177.584 -0.071 0.000 1.176 10 A CA 1.469 53.483 52.037 -0.038 0.000 0.631 10 A CB -0.292 18.701 19.000 -0.013 0.000 0.814 10 A HN 0.326 nan 8.150 nan 0.000 0.446 11 E N -1.170 118.963 120.200 -0.112 0.000 2.445 11 E HA 0.211 4.561 4.350 0.000 0.000 0.189 11 E C 1.209 177.700 176.600 -0.183 0.000 1.069 11 E CA 0.605 56.927 56.400 -0.130 0.000 0.871 11 E CB -0.208 29.422 29.700 -0.115 0.000 0.991 11 E HN 0.772 nan 8.360 nan 0.000 0.481 12 G N 0.694 109.370 108.800 -0.207 0.000 2.176 12 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 12 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 12 G C 0.745 175.453 174.900 -0.319 0.000 0.979 12 G CA 0.017 44.996 45.100 -0.202 0.000 0.641 12 G HN 0.511 nan 8.290 nan 0.000 0.530 13 G N 0.181 108.598 108.800 -0.637 0.000 2.391 13 G HA2 0.572 4.533 3.960 0.000 0.000 0.234 13 G HA3 0.572 4.533 3.960 0.000 0.000 0.234 13 G C 0.482 175.015 174.900 -0.611 0.000 1.284 13 G CA 0.667 45.099 45.100 -1.113 0.000 0.873 13 G HN 1.466 nan 8.290 nan 0.000 0.549 14 G N 0.829 109.566 108.800 -0.106 0.000 2.760 14 G HA2 0.497 4.457 3.960 0.000 0.000 0.285 14 G HA3 0.497 4.457 3.960 0.000 0.000 0.285 14 G C -0.146 174.918 174.900 0.273 0.000 1.496 14 G CA -0.416 44.767 45.100 0.139 0.000 1.026 14 G HN 0.702 nan 8.290 nan 0.000 0.536 19 R N 0.000 120.508 120.500 0.013 0.000 0.000 19 R HA 0.000 4.340 4.340 0.000 0.000 0.000 19 R CA 0.000 56.108 56.100 0.013 0.000 0.000 19 R CB 0.000 30.309 30.300 0.014 0.000 0.000 19 R HN 0.000 nan 8.270 nan 0.000 0.000