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 2nx5_1_S DATA FIRST_RESID 1 DATA SEQUENCE EPLPQGQLTA Y 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 0.000 176.603 176.600 0.006 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.702 29.700 0.004 0.000 0.812 2 P HA 0.364 nan 4.420 nan 0.000 0.278 2 P C -0.743 176.562 177.300 0.009 0.000 1.258 2 P CA -0.804 62.301 63.100 0.009 0.000 0.811 2 P CB 0.648 32.355 31.700 0.010 0.000 1.063 3 L N 2.572 123.801 121.223 0.011 0.000 2.418 3 L HA 0.306 4.646 4.340 0.000 0.000 0.274 3 L C -2.191 174.685 176.870 0.010 0.000 1.135 3 L CA -1.328 53.518 54.840 0.009 0.000 0.870 3 L CB -0.120 41.945 42.059 0.010 0.000 1.154 3 L HN 0.268 nan 8.230 nan 0.000 0.462 4 P HA 0.267 nan 4.420 nan 0.000 0.276 4 P C -0.979 176.325 177.300 0.007 0.000 1.230 4 P CA -0.374 62.730 63.100 0.007 0.000 0.776 4 P CB 1.283 32.986 31.700 0.004 0.000 0.888 5 Q N 1.109 120.915 119.800 0.010 0.000 3.016 5 Q HA 0.586 4.926 4.340 0.000 0.000 0.209 5 Q C 0.362 176.368 176.000 0.009 0.000 1.139 5 Q CA -0.209 55.600 55.803 0.011 0.000 0.342 5 Q CB 0.071 28.823 28.738 0.023 0.000 5.522 5 Q HN 0.640 nan 8.270 nan 0.000 0.305 6 G N 0.515 109.325 108.800 0.016 0.000 2.500 6 G HA2 -0.190 3.770 3.960 0.000 0.000 0.209 6 G HA3 -0.190 3.770 3.960 0.000 0.000 0.209 6 G C -1.219 173.690 174.900 0.015 0.000 1.283 6 G CA -0.664 44.444 45.100 0.014 0.000 0.960 6 G HN 0.321 nan 8.290 nan 0.000 0.528 7 Q N -0.109 119.698 119.800 0.011 0.000 2.392 7 Q HA 0.581 4.922 4.340 0.000 0.000 0.262 7 Q C 1.074 177.076 176.000 0.003 0.000 1.003 7 Q CA 0.220 56.029 55.803 0.011 0.000 0.888 7 Q CB 0.690 29.433 28.738 0.009 0.000 1.260 7 Q HN 0.997 nan 8.270 nan 0.000 0.435 8 L N 0.566 121.789 121.223 0.001 0.000 4.800 8 L HA -0.268 4.072 4.340 0.000 0.000 0.400 8 L C 1.205 178.058 176.870 -0.027 0.000 0.857 8 L CA 1.725 56.559 54.840 -0.011 0.000 1.908 8 L CB -2.190 39.862 42.059 -0.012 0.000 1.598 8 L HN 0.892 nan 8.230 nan 0.000 0.593 9 T N -0.882 113.658 114.554 -0.023 0.000 3.037 9 T HA 0.397 4.747 4.350 0.000 0.000 0.251 9 T C 1.084 175.749 174.700 -0.058 0.000 1.079 9 T CA 0.828 62.897 62.100 -0.052 0.000 1.067 9 T CB 0.060 68.910 68.868 -0.029 0.000 0.948 9 T HN 0.487 nan 8.240 nan 0.000 0.496 10 A N 0.965 123.797 122.820 0.019 0.000 2.561 10 A HA 0.384 4.704 4.320 0.000 0.000 0.234 10 A C -0.243 177.395 177.584 0.090 0.000 1.055 10 A CA 0.071 52.174 52.037 0.110 0.000 0.756 10 A CB -0.135 18.919 19.000 0.089 0.000 0.986 10 A HN 0.463 nan 8.150 nan 0.000 0.505 11 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 11 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 11 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 11 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 11 Y HN 0.000 nan 8.280 nan 0.000 0.000