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 1dkd_1_G DATA FIRST_RESID 601 DATA SEQUENCE SWMTTPWGFL HP 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 601 S HA 0.000 nan 4.470 nan 0.000 0.327 601 S C 0.000 174.662 174.600 0.103 0.000 1.055 601 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 601 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 602 W N 1.072 122.343 121.300 -0.049 0.000 3.083 602 W HA -0.080 4.580 4.660 -0.000 0.000 0.449 602 W C -0.235 176.186 176.519 -0.164 0.000 1.853 602 W CA 1.003 58.281 57.345 -0.112 0.000 0.460 602 W CB -0.916 28.492 29.460 -0.087 0.000 2.859 602 W HN 0.784 nan 8.180 nan 0.000 0.418 603 M N 0.687 120.242 119.600 -0.074 0.000 2.843 603 M HA 0.888 5.367 4.480 -0.001 0.000 0.273 603 M C -0.494 175.661 176.300 -0.242 0.000 1.286 603 M CA -0.972 54.243 55.300 -0.143 0.000 0.807 603 M CB 2.371 34.868 32.600 -0.170 0.000 1.684 603 M HN -0.038 nan 8.290 nan 0.000 0.458 604 T N 0.957 115.409 114.554 -0.171 0.000 2.863 604 T HA 0.648 4.998 4.350 -0.001 0.000 0.285 604 T C -0.319 174.299 174.700 -0.137 0.000 1.009 604 T CA -0.576 61.423 62.100 -0.168 0.000 0.989 604 T CB 1.736 70.533 68.868 -0.119 0.000 1.004 604 T HN 0.866 nan 8.240 nan 0.000 0.455 605 T N 0.117 114.562 114.554 -0.182 0.000 2.847 605 T HA 0.355 4.705 4.350 -0.001 0.000 0.279 605 T C -1.823 172.803 174.700 -0.123 0.000 0.984 605 T CA -1.813 60.194 62.100 -0.155 0.000 0.988 605 T CB 0.570 69.213 68.868 -0.374 0.000 1.040 605 T HN 0.142 nan 8.240 nan 0.000 0.528 606 P HA -0.045 nan 4.420 nan 0.000 0.218 606 P C 1.045 178.463 177.300 0.196 0.000 1.146 606 P CA 0.979 64.161 63.100 0.137 0.000 0.813 606 P CB -0.049 31.775 31.700 0.206 0.000 0.778 607 W N -2.469 118.879 121.300 0.082 0.000 3.353 607 W HA 0.526 5.185 4.660 -0.001 0.000 0.304 607 W C 0.438 177.024 176.519 0.112 0.000 1.273 607 W CA 0.305 57.700 57.345 0.083 0.000 1.773 607 W CB -1.243 28.260 29.460 0.072 0.000 1.095 607 W HN 0.148 nan 8.180 nan 0.000 0.676 608 G N 0.879 109.605 108.800 -0.123 0.000 2.144 608 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.218 608 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.218 608 G C -0.545 174.225 174.900 -0.216 0.000 0.988 608 G CA -0.289 44.742 45.100 -0.115 0.000 0.659 608 G HN 0.219 nan 8.290 nan 0.000 0.522 609 F N 1.355 120.886 119.950 -0.698 0.000 2.413 609 F HA 0.680 5.207 4.527 -0.000 0.000 0.359 609 F C 0.446 176.080 175.800 -0.278 0.000 1.122 609 F CA -1.367 56.279 58.000 -0.590 0.000 1.160 609 F CB 0.820 39.137 39.000 -1.138 0.000 1.146 609 F HN 0.090 nan 8.300 nan 0.000 0.514 610 L N 7.890 128.818 121.223 -0.491 0.000 2.290 610 L HA 0.371 4.711 4.340 -0.001 0.000 0.284 610 L C -0.914 175.910 176.870 -0.076 0.000 1.078 610 L CA 0.057 54.767 54.840 -0.217 0.000 0.815 610 L CB 0.065 42.047 42.059 -0.130 0.000 1.162 610 L HN 0.767 nan 8.230 nan 0.000 0.435 611 H N 2.820 121.942 119.070 0.087 0.000 3.064 611 H HA 0.700 5.256 4.556 -0.001 0.000 0.352 611 H C -3.076 171.845 175.328 -0.678 0.000 1.260 611 H CA -2.009 53.899 56.048 -0.232 0.000 1.160 611 H CB 0.621 30.383 29.762 -0.000 0.000 1.879 611 H HN 0.312 nan 8.280 nan 0.000 0.544 612 P HA 0.000 nan 4.420 nan 0.000 0.216 612 P CA 0.000 62.427 63.100 -1.122 0.000 0.800 612 P CB 0.000 31.125 31.700 -0.958 0.000 0.726