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_I 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 -0.001 0.000 0.812 2 G N 1.816 110.617 108.800 0.001 0.000 2.636 2 G HA2 0.388 4.347 3.960 -0.000 0.000 0.246 2 G HA3 0.388 4.347 3.960 -0.000 0.000 0.246 2 G C 0.080 174.980 174.900 -0.001 0.000 1.216 2 G CA 0.117 45.218 45.100 0.002 0.000 0.854 2 G HN 0.576 nan 8.290 nan 0.000 0.572 3 S N -0.202 115.497 115.700 -0.002 0.000 2.672 3 S HA 0.601 5.071 4.470 -0.000 0.000 0.276 3 S C -0.152 174.444 174.600 -0.006 0.000 1.207 3 S CA -0.914 57.282 58.200 -0.006 0.000 1.002 3 S CB 1.635 64.830 63.200 -0.008 0.000 0.998 3 S HN 0.614 nan 8.310 nan 0.000 0.542 4 R N 1.527 122.018 120.500 -0.014 0.000 2.246 4 R HA 0.410 4.750 4.340 -0.000 0.000 0.332 4 R C -0.806 175.472 176.300 -0.036 0.000 0.974 4 R CA -0.674 55.415 56.100 -0.019 0.000 0.837 4 R CB 0.301 30.587 30.300 -0.023 0.000 1.145 4 R HN 0.509 nan 8.270 nan 0.000 0.467 5 N N 2.052 120.733 118.700 -0.032 0.000 2.374 5 N HA -0.081 4.659 4.740 -0.000 0.000 0.241 5 N C 0.317 175.754 175.510 -0.121 0.000 1.262 5 N CA 0.107 53.124 53.050 -0.054 0.000 0.880 5 N CB 0.721 39.195 38.487 -0.022 0.000 1.105 5 N HN 0.605 nan 8.380 nan 0.000 0.438 6 Q N 0.231 119.939 119.800 -0.153 0.000 2.790 6 Q HA 0.037 4.377 4.340 -0.000 0.000 0.390 6 Q C -0.502 175.247 176.000 -0.419 0.000 1.110 6 Q CA -0.130 55.535 55.803 -0.230 0.000 0.493 6 Q CB -0.051 28.588 28.738 -0.165 0.000 4.965 6 Q HN 0.618 nan 8.270 nan 0.000 0.328 7 D N -0.275 119.896 120.400 -0.381 0.000 2.399 7 D HA 0.041 4.681 4.640 -0.000 0.000 0.241 7 D C -0.697 175.357 176.300 -0.411 0.000 1.133 7 D CA -0.039 53.637 54.000 -0.540 0.000 0.890 7 D CB 0.340 40.974 40.800 -0.277 0.000 1.201 7 D HN 0.158 nan 8.370 nan 0.000 0.432 8 W N 2.480 123.780 121.300 -0.000 0.000 1.975 8 W HA 0.280 4.940 4.660 -0.000 0.000 0.359 8 W C 0.656 177.175 176.519 -0.000 0.000 1.363 8 W CA -0.929 56.416 57.345 -0.000 0.000 1.376 8 W CB -0.207 29.253 29.460 -0.000 0.000 1.231 8 W HN 0.132 nan 8.180 nan 0.000 0.641 9 L N 0.000 121.365 121.223 0.236 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.917 54.840 0.128 0.000 0.813 9 L CB 0.000 42.115 42.059 0.094 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502