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 3cch_1_C DATA FIRST_RESID 1 DATA SEQUENCE EGSRNQDWL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 0.001 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 G N 1.791 110.592 108.800 0.002 0.000 2.569 2 G HA2 0.402 4.362 3.960 0.000 0.000 0.249 2 G HA3 0.402 4.362 3.960 0.000 0.000 0.249 2 G C 0.061 174.961 174.900 0.000 0.000 1.216 2 G CA 0.094 45.195 45.100 0.002 0.000 0.845 2 G HN 0.574 nan 8.290 nan 0.000 0.568 3 S N -0.131 115.569 115.700 -0.001 0.000 2.672 3 S HA 0.592 5.062 4.470 0.000 0.000 0.276 3 S C -0.144 174.453 174.600 -0.005 0.000 1.207 3 S CA -0.916 57.281 58.200 -0.005 0.000 1.002 3 S CB 1.639 64.834 63.200 -0.007 0.000 0.998 3 S HN 0.610 nan 8.310 nan 0.000 0.542 4 R N 1.551 122.043 120.500 -0.013 0.000 2.246 4 R HA 0.401 4.741 4.340 0.000 0.000 0.332 4 R C -0.765 175.515 176.300 -0.033 0.000 0.974 4 R CA -0.674 55.416 56.100 -0.017 0.000 0.837 4 R CB 0.267 30.554 30.300 -0.021 0.000 1.145 4 R HN 0.513 nan 8.270 nan 0.000 0.467 5 N N 2.055 120.739 118.700 -0.028 0.000 2.374 5 N HA -0.092 4.648 4.740 0.000 0.000 0.241 5 N C 0.335 175.777 175.510 -0.114 0.000 1.262 5 N CA 0.156 53.176 53.050 -0.050 0.000 0.880 5 N CB 0.686 39.163 38.487 -0.018 0.000 1.105 5 N HN 0.605 nan 8.380 nan 0.000 0.438 6 Q N 0.182 119.894 119.800 -0.146 0.000 2.790 6 Q HA 0.042 4.382 4.340 0.000 0.000 0.390 6 Q C -0.500 175.257 176.000 -0.406 0.000 1.110 6 Q CA -0.151 55.518 55.803 -0.224 0.000 0.493 6 Q CB -0.031 28.610 28.738 -0.162 0.000 4.965 6 Q HN 0.626 nan 8.270 nan 0.000 0.328 7 D N -0.340 119.836 120.400 -0.374 0.000 2.362 7 D HA 0.055 4.695 4.640 0.000 0.000 0.242 7 D C -0.713 175.339 176.300 -0.413 0.000 1.132 7 D CA -0.085 53.591 54.000 -0.539 0.000 0.907 7 D CB 0.346 40.978 40.800 -0.280 0.000 1.195 7 D HN 0.165 nan 8.370 nan 0.000 0.429 8 W N 2.387 123.687 121.300 -0.000 0.000 1.975 8 W HA 0.284 4.944 4.660 -0.000 0.000 0.359 8 W C 0.625 177.144 176.519 -0.000 0.000 1.363 8 W CA -0.927 56.418 57.345 -0.000 0.000 1.376 8 W CB -0.203 29.257 29.460 -0.000 0.000 1.231 8 W HN 0.127 nan 8.180 nan 0.000 0.641 9 L N 0.000 121.363 121.223 0.234 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.916 54.840 0.127 0.000 0.813 9 L CB 0.000 42.115 42.059 0.093 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502