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 3hdi_1_D DATA FIRST_RESID 1 DATA SEQUENCE AAAAAAAAAA AAAAAAA 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 A N -0.998 121.822 122.820 -0.000 0.000 1.971 2 A HA 0.712 5.032 4.320 -0.000 0.000 0.200 2 A C 1.454 179.038 177.584 -0.000 0.000 1.658 2 A CA 1.350 53.387 52.037 -0.000 0.000 0.962 2 A CB -1.009 17.991 19.000 -0.000 0.000 1.053 2 A HN 2.624 10.774 8.150 -0.000 0.000 0.533 3 A N 0.946 123.766 122.820 -0.000 0.000 2.522 3 A HA 0.392 4.712 4.320 -0.000 0.000 0.275 3 A C 0.601 178.185 177.584 -0.000 0.000 1.058 3 A CA 0.739 52.776 52.037 -0.000 0.000 0.880 3 A CB -1.270 17.730 19.000 -0.000 0.000 0.946 3 A HN 1.469 9.619 8.150 -0.000 0.000 0.526 4 A N 2.550 125.370 122.820 -0.000 0.000 2.312 4 A HA 0.809 5.129 4.320 -0.000 0.000 0.328 4 A C 0.761 178.345 177.584 -0.000 0.000 1.158 4 A CA 0.069 52.106 52.037 -0.000 0.000 0.821 4 A CB 0.922 19.922 19.000 -0.000 0.000 1.170 4 A HN 1.871 10.021 8.150 -0.000 0.000 0.490 5 A N 1.064 123.884 122.820 -0.000 0.000 3.711 5 A HA 0.849 5.169 4.320 -0.000 0.000 0.185 5 A C 0.663 178.247 177.584 -0.000 0.000 1.697 5 A CA 0.235 52.272 52.037 -0.000 0.000 1.787 5 A CB 0.019 19.019 19.000 -0.000 0.000 1.545 5 A HN 2.364 10.514 8.150 -0.000 0.000 0.553 6 A N -1.908 120.912 122.820 -0.000 0.000 3.318 6 A HA 0.614 4.934 4.320 -0.000 0.000 0.209 6 A C 0.084 177.668 177.584 -0.000 0.000 1.102 6 A CA 0.535 52.572 52.037 -0.000 0.000 1.128 6 A CB -0.766 18.234 19.000 -0.000 0.000 1.310 6 A HN 1.762 9.912 8.150 -0.000 0.000 0.726 7 A N 0.219 123.039 122.820 -0.000 0.000 2.301 7 A HA 0.968 5.288 4.320 -0.000 0.000 0.287 7 A C 0.932 178.516 177.584 -0.000 0.000 1.274 7 A CA 0.356 52.393 52.037 -0.000 0.000 0.865 7 A CB 0.262 19.262 19.000 -0.000 0.000 1.324 7 A HN 1.875 10.025 8.150 -0.000 0.000 0.508 8 A N -2.111 120.709 122.820 -0.000 0.000 3.936 8 A HA 0.715 5.035 4.320 -0.000 0.000 0.160 8 A C 1.446 179.030 177.584 -0.000 0.000 1.286 8 A CA 0.622 52.659 52.037 -0.000 0.000 1.236 8 A CB -0.596 18.404 19.000 -0.000 0.000 1.604 8 A HN 1.736 9.886 8.150 -0.000 0.000 0.674 9 A N -1.925 120.895 122.820 -0.000 0.000 2.035 9 A HA 0.626 4.946 4.320 -0.000 0.000 0.208 9 A C 0.777 178.361 177.584 -0.000 0.000 1.206 9 A CA 1.375 53.413 52.037 -0.000 0.000 0.773 9 A CB -0.009 18.991 19.000 -0.000 0.000 0.878 9 A HN 2.252 10.402 8.150 -0.000 0.000 0.469 10 A N -1.025 121.795 122.820 -0.000 0.000 2.364 10 A HA 0.631 4.951 4.320 -0.000 0.000 0.303 10 A C -0.499 177.085 177.584 -0.000 0.000 1.078 10 A CA 0.478 52.515 52.037 -0.000 0.000 0.970 10 A CB -0.343 18.657 19.000 -0.000 0.000 1.497 10 A HN 1.911 10.062 8.150 -0.000 0.000 0.376 11 A N 1.209 124.029 122.820 -0.000 0.000 1.677 11 A HA 0.706 5.026 4.320 -0.000 0.000 0.266 11 A C 0.094 177.678 177.584 -0.000 0.000 1.270 11 A CA 0.213 52.250 52.037 -0.000 0.000 0.989 11 A CB -0.876 18.124 19.000 -0.000 0.000 1.101 11 A HN 2.544 10.694 8.150 -0.000 0.000 0.456 12 A N 0.999 123.819 122.820 -0.000 0.000 2.561 12 A HA 0.583 4.903 4.320 -0.000 0.000 0.234 12 A C 0.978 178.562 177.584 -0.000 0.000 1.055 12 A CA 0.898 52.935 52.037 -0.000 0.000 0.756 12 A CB 0.161 19.161 19.000 -0.000 0.000 0.986 12 A HN 2.467 10.617 8.150 -0.000 0.000 0.505 13 A N 1.046 123.866 122.820 -0.000 0.000 3.189 13 A HA 0.616 4.936 4.320 -0.000 0.000 0.213 13 A C -0.001 177.583 177.584 -0.000 0.000 1.205 13 A CA 0.631 52.668 52.037 -0.000 0.000 1.238 13 A CB -0.720 18.280 19.000 -0.000 0.000 1.268 13 A HN 2.393 10.543 8.150 -0.000 0.000 0.785 14 A N -0.437 122.383 122.820 -0.000 0.000 2.548 14 A HA 0.946 5.266 4.320 -0.000 0.000 0.282 14 A C 1.250 178.834 177.584 -0.000 0.000 1.288 14 A CA 0.323 52.361 52.037 -0.000 0.000 0.748 14 A CB -0.098 18.902 19.000 -0.000 0.000 1.339 14 A HN 1.513 9.663 8.150 -0.000 0.000 0.475 15 A N -1.139 121.681 122.820 -0.000 0.000 1.854 15 A HA 0.440 4.760 4.320 -0.000 0.000 0.214 15 A C 1.280 178.864 177.584 -0.000 0.000 1.192 15 A CA 2.327 54.364 52.037 -0.000 0.000 0.611 15 A CB -0.411 18.589 19.000 -0.000 0.000 0.832 15 A HN 2.288 10.438 8.150 -0.000 0.000 0.442 16 A N -2.192 120.628 122.820 -0.000 0.000 3.214 16 A HA 0.666 4.986 4.320 -0.000 0.000 0.203 16 A C -0.041 177.543 177.584 -0.000 0.000 0.960 16 A CA 0.623 52.660 52.037 -0.000 0.000 1.113 16 A CB -0.533 18.467 19.000 -0.000 0.000 1.280 16 A HN 1.554 9.704 8.150 -0.000 0.000 0.573 17 A N 0.000 122.820 122.820 -0.000 0.000 0.000 17 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 17 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 17 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 17 A HN 0.000 8.150 8.150 -0.000 0.000 0.000