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 1f59_1_D DATA FIRST_RESID 11 DATA SEQUENCE KPAFSFG??? ???XXXXXXX XXXXXXXXXX XX??AFSFG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.624 176.600 0.040 0.000 0.988 11 K CA 0.000 56.307 56.287 0.033 0.000 0.838 11 K CB 0.000 32.516 32.500 0.027 0.000 1.064 12 P HA 0.666 nan 4.420 nan 0.000 0.335 12 P C -0.843 176.501 177.300 0.072 0.000 1.379 12 P CA -0.719 62.417 63.100 0.060 0.000 0.794 12 P CB 0.421 32.166 31.700 0.076 0.000 1.849 13 A N -1.244 121.634 122.820 0.097 0.000 2.495 13 A HA 0.359 4.679 4.320 -0.000 0.000 0.297 13 A C -1.152 176.523 177.584 0.151 0.000 1.036 13 A CA -0.661 51.446 52.037 0.117 0.000 0.982 13 A CB -0.560 18.486 19.000 0.076 0.000 1.476 13 A HN 0.376 nan 8.150 nan 0.000 0.393 14 F N 2.531 122.510 119.950 0.048 0.000 2.543 14 F HA 0.477 5.004 4.527 -0.000 0.000 0.375 14 F C 0.621 176.450 175.800 0.049 0.000 1.075 14 F CA 0.789 58.791 58.000 0.003 0.000 1.225 14 F CB 0.950 39.925 39.000 -0.041 0.000 1.099 14 F HN 0.419 nan 8.300 nan 0.000 0.561 15 S N 6.646 121.950 115.700 -0.660 0.000 2.433 15 S HA 0.439 4.909 4.470 -0.000 0.000 0.310 15 S C -0.865 173.378 174.600 -0.595 0.000 1.097 15 S CA -0.393 57.572 58.200 -0.391 0.000 1.103 15 S CB 0.142 63.195 63.200 -0.245 0.000 0.992 15 S HN 0.381 nan 8.310 nan 0.000 0.469 16 F N 2.928 122.709 119.950 -0.282 0.000 2.413 16 F HA 0.605 5.132 4.527 0.000 0.000 0.359 16 F C 1.265 176.986 175.800 -0.131 0.000 1.122 16 F CA 0.096 57.994 58.000 -0.171 0.000 1.160 16 F CB 0.953 39.927 39.000 -0.043 0.000 1.146 16 F HN 0.800 nan 8.300 nan 0.000 0.514 46 F N -0.224 119.708 119.950 -0.029 0.000 2.448 46 F HA -0.128 4.399 4.527 0.000 0.000 0.366 46 F C 1.076 176.855 175.800 -0.034 0.000 1.110 46 F CA 0.812 58.783 58.000 -0.049 0.000 1.228 46 F CB -1.895 37.067 39.000 -0.062 0.000 1.732 46 F HN 0.726 nan 8.300 nan 0.000 0.795 47 S N 0.493 116.267 115.700 0.123 0.000 2.965 47 S HA 0.681 5.151 4.470 -0.000 0.000 0.165 47 S C 0.698 175.369 174.600 0.118 0.000 0.735 47 S CA 0.682 58.953 58.200 0.120 0.000 0.985 47 S CB 0.335 63.603 63.200 0.113 0.000 0.675 47 S HN 0.391 nan 8.310 nan 0.000 0.592 48 F N -0.538 119.432 119.950 0.033 0.000 2.087 48 F HA 0.661 5.188 4.527 -0.000 0.000 0.204 48 F C 0.554 176.364 175.800 0.017 0.000 1.295 48 F CA 0.452 58.466 58.000 0.023 0.000 1.260 48 F CB 0.987 39.996 39.000 0.015 0.000 1.902 48 F HN 0.597 nan 8.300 nan 0.000 0.150 49 G N 0.000 109.110 108.800 0.517 0.000 5.446 49 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 49 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 49 G CA 0.000 45.257 45.100 0.261 0.000 0.502 49 G HN 0.000 nan 8.290 nan 0.000 0.925