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 3bu5_1_B DATA FIRST_RESID 623 DATA SEQUENCE PYPEDYGDIE IG 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 623 P HA 0.000 nan 4.420 nan 0.000 0.216 623 P C 0.000 176.896 177.300 -0.673 0.000 1.155 623 P CA 0.000 62.836 63.100 -0.441 0.000 0.800 623 P CB 0.000 31.611 31.700 -0.149 0.000 0.726 624 Y N 0.044 120.390 120.300 0.077 0.000 2.480 624 Y HA 0.295 4.846 4.550 0.001 0.000 0.356 624 Y C -1.615 174.380 175.900 0.159 0.000 0.922 624 Y CA -1.233 56.922 58.100 0.090 0.000 1.146 624 Y CB 0.846 39.348 38.460 0.070 0.000 1.185 624 Y HN 0.098 nan 8.280 nan 0.000 0.624 625 P HA -0.228 nan 4.420 nan 0.000 0.218 625 P C 1.190 178.631 177.300 0.235 0.000 1.148 625 P CA 1.589 64.811 63.100 0.204 0.000 0.822 625 P CB 0.418 32.169 31.700 0.085 0.000 0.784 626 E N 0.345 120.650 120.200 0.174 0.000 2.401 626 E HA -0.186 4.165 4.350 0.002 0.000 0.199 626 E C 0.571 177.227 176.600 0.093 0.000 1.023 626 E CA 1.023 57.498 56.400 0.125 0.000 0.859 626 E CB -0.993 28.766 29.700 0.099 0.000 0.780 626 E HN 0.195 nan 8.360 nan 0.000 0.523 627 D N -0.254 120.209 120.400 0.105 0.000 2.349 627 D HA 0.058 4.699 4.640 0.002 0.000 0.224 627 D C -0.575 175.482 176.300 -0.404 0.000 1.029 627 D CA 0.420 54.337 54.000 -0.139 0.000 0.879 627 D CB -0.076 40.608 40.800 -0.194 0.000 0.906 627 D HN 0.225 nan 8.370 nan 0.000 0.528 628 Y N -0.780 119.542 120.300 0.037 0.000 2.499 628 Y HA 0.639 5.190 4.550 0.001 0.000 0.347 628 Y C 0.830 176.742 175.900 0.020 0.000 0.987 628 Y CA -1.204 56.911 58.100 0.025 0.000 1.044 628 Y CB 2.373 40.849 38.460 0.026 0.000 1.245 628 Y HN -0.241 nan 8.280 nan 0.000 0.461 629 G N 0.541 109.428 108.800 0.146 0.000 2.619 629 G HA2 0.334 4.295 3.960 0.002 0.000 0.296 629 G HA3 0.334 4.295 3.960 0.002 0.000 0.296 629 G C -1.634 173.314 174.900 0.080 0.000 1.334 629 G CA -0.962 44.193 45.100 0.092 0.000 0.934 629 G HN 0.510 nan 8.290 nan 0.000 0.476 630 D N 1.057 121.491 120.400 0.057 0.000 2.344 630 D HA 0.276 4.917 4.640 0.002 0.000 0.253 630 D C 0.438 176.757 176.300 0.033 0.000 1.255 630 D CA 0.732 54.757 54.000 0.042 0.000 0.894 630 D CB 0.969 41.788 40.800 0.031 0.000 1.067 630 D HN 0.479 nan 8.370 nan 0.000 0.492 631 I N -1.668 118.921 120.570 0.033 0.000 3.174 631 I HA 0.520 4.691 4.170 0.002 0.000 0.313 631 I C -0.519 175.611 176.117 0.021 0.000 1.155 631 I CA -1.248 60.067 61.300 0.024 0.000 0.977 631 I CB 2.545 40.558 38.000 0.022 0.000 1.248 631 I HN -0.066 nan 8.210 nan 0.000 0.453 632 E N 3.174 123.383 120.200 0.016 0.000 2.179 632 E HA 0.683 5.034 4.350 0.002 0.000 0.275 632 E C -1.105 175.502 176.600 0.012 0.000 0.945 632 E CA -0.828 55.580 56.400 0.014 0.000 0.792 632 E CB 1.756 31.462 29.700 0.011 0.000 1.125 632 E HN 0.670 nan 8.360 nan 0.000 0.397 633 I N 0.610 121.188 120.570 0.013 0.000 3.170 633 I HA 0.925 5.096 4.170 0.002 0.000 0.312 633 I C 0.420 176.542 176.117 0.009 0.000 1.085 633 I CA -0.493 60.813 61.300 0.011 0.000 0.999 633 I CB 1.775 39.783 38.000 0.013 0.000 1.233 633 I HN 0.770 nan 8.210 nan 0.000 0.467 634 G N 0.000 108.804 108.800 0.007 0.000 5.446 634 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 634 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 634 G CA 0.000 45.104 45.100 0.006 0.000 0.502 634 G HN 0.000 nan 8.290 nan 0.000 0.925