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_F 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 0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 G N 1.801 110.601 108.800 0.001 0.000 2.569 2 G HA2 0.405 4.365 3.960 0.000 0.000 0.249 2 G HA3 0.405 4.365 3.960 0.000 0.000 0.249 2 G C 0.074 174.974 174.900 -0.000 0.000 1.216 2 G CA 0.089 45.190 45.100 0.002 0.000 0.845 2 G HN 0.581 nan 8.290 nan 0.000 0.568 3 S N -0.156 115.543 115.700 -0.001 0.000 2.672 3 S HA 0.597 5.067 4.470 0.000 0.000 0.276 3 S C -0.141 174.456 174.600 -0.006 0.000 1.207 3 S CA -0.902 57.294 58.200 -0.006 0.000 1.002 3 S CB 1.605 64.800 63.200 -0.008 0.000 0.998 3 S HN 0.610 nan 8.310 nan 0.000 0.542 4 R N 1.498 121.990 120.500 -0.013 0.000 2.246 4 R HA 0.411 4.751 4.340 0.000 0.000 0.332 4 R C -0.787 175.493 176.300 -0.034 0.000 0.974 4 R CA -0.674 55.415 56.100 -0.018 0.000 0.837 4 R CB 0.317 30.603 30.300 -0.023 0.000 1.145 4 R HN 0.514 nan 8.270 nan 0.000 0.467 5 N N 2.017 120.699 118.700 -0.030 0.000 2.374 5 N HA -0.084 4.657 4.740 0.000 0.000 0.241 5 N C 0.329 175.769 175.510 -0.115 0.000 1.262 5 N CA 0.116 53.136 53.050 -0.051 0.000 0.880 5 N CB 0.692 39.167 38.487 -0.020 0.000 1.105 5 N HN 0.602 nan 8.380 nan 0.000 0.438 6 Q N 0.169 119.881 119.800 -0.146 0.000 2.790 6 Q HA 0.039 4.379 4.340 0.000 0.000 0.390 6 Q C -0.499 175.260 176.000 -0.402 0.000 1.110 6 Q CA -0.121 55.548 55.803 -0.223 0.000 0.493 6 Q CB -0.038 28.603 28.738 -0.161 0.000 4.965 6 Q HN 0.628 nan 8.270 nan 0.000 0.328 7 D N -0.362 119.815 120.400 -0.371 0.000 2.362 7 D HA 0.058 4.698 4.640 0.000 0.000 0.242 7 D C -0.714 175.342 176.300 -0.406 0.000 1.132 7 D CA -0.105 53.573 54.000 -0.536 0.000 0.907 7 D CB 0.349 40.983 40.800 -0.277 0.000 1.195 7 D HN 0.165 nan 8.370 nan 0.000 0.429 8 W N 2.408 123.708 121.300 -0.000 0.000 1.975 8 W HA 0.276 4.936 4.660 -0.000 0.000 0.359 8 W C 0.632 177.151 176.519 -0.000 0.000 1.363 8 W CA -0.921 56.424 57.345 -0.000 0.000 1.376 8 W CB -0.211 29.249 29.460 -0.000 0.000 1.231 8 W HN 0.130 nan 8.180 nan 0.000 0.641 9 L N 0.000 121.363 121.223 0.233 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