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 3gct_1_E DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL S 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.036 108.836 108.800 -0.000 0.000 2.166 2 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.260 2 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.260 2 G C -0.185 174.715 174.900 -0.000 0.000 0.986 2 G CA 0.494 45.594 45.100 -0.000 0.000 0.683 2 G HN 2.070 10.360 8.290 -0.000 0.000 0.527 3 V N 1.555 121.469 119.914 -0.000 0.000 2.383 3 V HA 0.354 4.474 4.120 -0.000 0.000 0.264 3 V C -1.624 174.470 176.094 -0.000 0.000 1.001 3 V CA -1.444 60.856 62.300 -0.000 0.000 0.828 3 V CB 1.168 32.991 31.823 -0.000 0.000 1.069 3 V HN 0.246 8.436 8.190 -0.000 0.000 0.451 4 P HA 0.344 4.764 4.420 -0.000 0.000 0.271 4 P C 1.010 178.310 177.300 -0.000 0.000 1.216 4 P CA -0.172 62.928 63.100 -0.000 0.000 0.776 4 P CB 1.379 33.079 31.700 -0.000 0.000 0.881 5 A N 3.118 125.938 122.820 -0.000 0.000 1.972 5 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 5 A C 0.980 178.564 177.584 -0.000 0.000 1.169 5 A CA 0.978 53.015 52.037 -0.000 0.000 0.635 5 A CB -0.652 18.348 19.000 -0.000 0.000 0.810 5 A HN 0.589 8.739 8.150 -0.000 0.000 0.446 6 I N 0.489 121.059 120.570 -0.000 0.000 2.355 6 I HA 0.150 4.320 4.170 -0.000 0.000 0.288 6 I C -0.449 175.668 176.117 -0.000 0.000 0.999 6 I CA -0.396 60.904 61.300 -0.000 0.000 1.163 6 I CB 1.596 39.596 38.000 -0.000 0.000 1.316 6 I HN 0.234 8.444 8.210 -0.000 0.000 0.454 7 Q N 6.778 126.578 119.800 -0.000 0.000 2.311 7 Q HA 0.221 4.561 4.340 -0.000 0.000 0.272 7 Q C -2.085 173.915 176.000 -0.000 0.000 1.012 7 Q CA -1.575 54.228 55.803 -0.000 0.000 0.891 7 Q CB 0.311 29.049 28.738 -0.000 0.000 1.201 7 Q HN 0.337 8.607 8.270 -0.000 0.000 0.391 8 P HA 0.067 4.487 4.420 -0.000 0.000 0.272 8 P C -1.157 176.143 177.300 -0.000 0.000 1.223 8 P CA -0.174 62.926 63.100 -0.000 0.000 0.784 8 P CB 0.664 32.364 31.700 -0.000 0.000 0.923 9 V N 3.893 123.807 119.914 -0.000 0.000 2.407 9 V HA 0.110 4.230 4.120 -0.000 0.000 0.291 9 V C 0.759 176.853 176.094 -0.000 0.000 1.018 9 V CA -0.392 61.908 62.300 -0.000 0.000 0.842 9 V CB 1.624 33.447 31.823 -0.000 0.000 0.996 9 V HN 0.482 8.672 8.190 -0.000 0.000 0.426 10 L N 3.302 124.525 121.223 -0.000 0.000 2.262 10 L HA 0.566 4.906 4.340 -0.000 0.000 0.197 10 L C 1.104 177.974 176.870 -0.000 0.000 1.073 10 L CA 1.864 56.704 54.840 -0.000 0.000 0.800 10 L CB -0.489 41.570 42.059 -0.000 0.000 0.987 10 L HN 0.922 9.152 8.230 -0.000 0.000 0.470 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000