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 3bu6_1_B DATA FIRST_RESID 621 DATA SEQUENCE YNPYPEDXGD IEIG 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 621 Y HA 0.000 nan 4.550 nan 0.000 0.201 621 Y C 0.000 175.891 175.900 -0.016 0.000 1.272 621 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 621 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 622 N N 4.981 123.728 118.700 0.079 0.000 2.468 622 N HA 0.164 4.906 4.740 0.004 0.000 0.265 622 N C -2.523 172.850 175.510 -0.229 0.000 1.199 622 N CA -0.668 52.315 53.050 -0.111 0.000 0.928 622 N CB 0.490 38.856 38.487 -0.201 0.000 1.059 622 N HN 0.113 nan 8.380 nan 0.000 0.467 623 P HA 0.222 nan 4.420 nan 0.000 0.282 623 P C -1.111 175.933 177.300 -0.427 0.000 1.249 623 P CA -0.178 62.806 63.100 -0.193 0.000 0.806 623 P CB 0.476 32.118 31.700 -0.097 0.000 0.984 624 Y N 2.352 122.657 120.300 0.008 0.000 2.748 624 Y HA 0.221 4.773 4.550 0.003 0.000 0.359 624 Y C -1.150 174.752 175.900 0.004 0.000 1.030 624 Y CA -1.673 56.430 58.100 0.005 0.000 1.169 624 Y CB 1.041 39.501 38.460 0.000 0.000 1.127 624 Y HN 0.338 nan 8.280 nan 0.000 0.644 625 P HA -0.195 nan 4.420 nan 0.000 0.218 625 P C 0.519 177.858 177.300 0.064 0.000 1.148 625 P CA 1.519 64.651 63.100 0.054 0.000 0.822 625 P CB 0.511 32.225 31.700 0.022 0.000 0.784 626 E N -0.451 119.799 120.200 0.084 0.000 2.418 626 E HA -0.051 4.302 4.350 0.004 0.000 0.197 626 E C 0.299 176.934 176.600 0.058 0.000 1.026 626 E CA 0.199 56.638 56.400 0.066 0.000 0.862 626 E CB -0.184 29.558 29.700 0.069 0.000 0.799 626 E HN 0.410 nan 8.360 nan 0.000 0.518 630 D N 1.250 121.655 120.400 0.008 0.000 2.359 630 D HA 0.369 5.011 4.640 0.004 0.000 0.250 630 D C 0.633 176.936 176.300 0.005 0.000 1.264 630 D CA 0.634 54.638 54.000 0.007 0.000 0.911 630 D CB 0.985 41.788 40.800 0.006 0.000 1.056 630 D HN 0.571 nan 8.370 nan 0.000 0.499 631 I N -1.797 118.776 120.570 0.005 0.000 3.239 631 I HA 0.536 4.708 4.170 0.004 0.000 0.314 631 I C -0.465 175.654 176.117 0.003 0.000 1.126 631 I CA -1.192 60.110 61.300 0.004 0.000 0.973 631 I CB 2.555 40.557 38.000 0.003 0.000 1.252 631 I HN -0.085 nan 8.210 nan 0.000 0.463 632 E N 2.893 123.095 120.200 0.003 0.000 2.171 632 E HA 0.659 5.011 4.350 0.004 0.000 0.271 632 E C -1.243 175.358 176.600 0.002 0.000 0.916 632 E CA -0.851 55.550 56.400 0.002 0.000 0.774 632 E CB 2.016 31.717 29.700 0.002 0.000 1.128 632 E HN 0.676 nan 8.360 nan 0.000 0.403 633 I N 0.653 121.224 120.570 0.002 0.000 3.067 633 I HA 0.892 5.065 4.170 0.004 0.000 0.312 633 I C 0.469 176.587 176.117 0.001 0.000 1.073 633 I CA -0.392 60.908 61.300 0.001 0.000 1.016 633 I CB 1.722 39.722 38.000 0.001 0.000 1.227 633 I HN 0.763 nan 8.210 nan 0.000 0.456 634 G N 0.000 108.800 108.800 0.001 0.000 5.446 634 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 634 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 634 G CA 0.000 45.100 45.100 0.000 0.000 0.502 634 G HN 0.000 nan 8.290 nan 0.000 0.925