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_L 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 1.768 110.569 108.800 0.002 0.000 2.606 2 G HA2 0.398 4.358 3.960 -0.000 0.000 0.252 2 G HA3 0.398 4.358 3.960 -0.000 0.000 0.252 2 G C 0.055 174.955 174.900 -0.000 0.000 1.206 2 G CA 0.104 45.205 45.100 0.002 0.000 0.861 2 G HN 0.568 nan 8.290 nan 0.000 0.561 3 S N -0.275 115.424 115.700 -0.001 0.000 2.672 3 S HA 0.601 5.071 4.470 -0.000 0.000 0.276 3 S C -0.166 174.430 174.600 -0.006 0.000 1.207 3 S CA -0.917 57.279 58.200 -0.005 0.000 1.002 3 S CB 1.655 64.851 63.200 -0.008 0.000 0.998 3 S HN 0.609 nan 8.310 nan 0.000 0.542 4 R N 1.543 122.035 120.500 -0.013 0.000 2.246 4 R HA 0.406 4.746 4.340 -0.000 0.000 0.332 4 R C -0.803 175.476 176.300 -0.035 0.000 0.974 4 R CA -0.673 55.416 56.100 -0.018 0.000 0.837 4 R CB 0.297 30.583 30.300 -0.022 0.000 1.145 4 R HN 0.512 nan 8.270 nan 0.000 0.467 5 N N 2.032 120.713 118.700 -0.030 0.000 2.374 5 N HA -0.086 4.654 4.740 -0.000 0.000 0.241 5 N C 0.336 175.775 175.510 -0.119 0.000 1.262 5 N CA 0.114 53.133 53.050 -0.052 0.000 0.880 5 N CB 0.714 39.189 38.487 -0.020 0.000 1.105 5 N HN 0.605 nan 8.380 nan 0.000 0.438 6 Q N 0.195 119.904 119.800 -0.151 0.000 2.349 6 Q HA 0.038 4.378 4.340 -0.000 0.000 0.455 6 Q C -0.512 175.238 176.000 -0.416 0.000 1.031 6 Q CA -0.135 55.530 55.803 -0.229 0.000 0.693 6 Q CB -0.047 28.592 28.738 -0.164 0.000 3.634 6 Q HN 0.620 nan 8.270 nan 0.000 0.358 7 D N -0.249 119.923 120.400 -0.379 0.000 2.399 7 D HA 0.049 4.689 4.640 -0.000 0.000 0.241 7 D C -0.705 175.349 176.300 -0.411 0.000 1.133 7 D CA -0.063 53.614 54.000 -0.538 0.000 0.890 7 D CB 0.342 40.975 40.800 -0.278 0.000 1.201 7 D HN 0.159 nan 8.370 nan 0.000 0.432 8 W N 2.520 123.820 121.300 -0.000 0.000 1.975 8 W HA 0.275 4.935 4.660 -0.000 0.000 0.359 8 W C 0.646 177.165 176.519 -0.000 0.000 1.363 8 W CA -0.925 56.420 57.345 -0.000 0.000 1.376 8 W CB -0.199 29.261 29.460 -0.000 0.000 1.231 8 W HN 0.132 nan 8.180 nan 0.000 0.641 9 L N 0.000 121.364 121.223 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