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 1bxl_1_B DATA FIRST_RESID 572 DATA SEQUENCE GQVGRQLAII GDDINR 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 572 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 572 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 572 G C 0.000 174.900 174.900 -0.000 0.000 0.946 572 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 573 Q N 1.235 121.035 119.800 -0.000 0.000 2.324 573 Q HA 0.069 4.409 4.340 -0.000 0.000 0.207 573 Q C 0.627 176.627 176.000 -0.000 0.000 0.928 573 Q CA 0.200 56.003 55.803 -0.000 0.000 0.890 573 Q CB 0.365 29.104 28.738 -0.000 0.000 1.001 573 Q HN 0.277 8.547 8.270 -0.000 0.000 0.517 574 V N -3.173 116.741 119.914 -0.000 0.000 3.367 574 V HA -0.323 3.797 4.120 -0.000 0.000 0.304 574 V C 1.473 177.567 176.094 -0.000 0.000 1.131 574 V CA 0.742 63.042 62.300 -0.000 0.000 1.233 574 V CB -0.092 31.731 31.823 -0.000 0.000 1.021 574 V HN -0.505 7.685 8.190 -0.000 0.000 0.497 575 G N 3.196 111.996 108.800 -0.000 0.000 2.812 575 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.219 575 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.219 575 G C 1.054 175.954 174.900 -0.000 0.000 1.275 575 G CA 1.048 46.148 45.100 -0.000 0.000 0.769 575 G HN 0.417 8.707 8.290 -0.000 0.000 0.527 576 R N 2.389 122.889 120.500 -0.000 0.000 2.115 576 R HA -0.167 4.173 4.340 -0.000 0.000 0.230 576 R C 2.209 178.510 176.300 -0.000 0.000 1.111 576 R CA 2.121 58.221 56.100 -0.000 0.000 0.976 576 R CB -0.208 30.092 30.300 -0.000 0.000 0.870 576 R HN -0.291 7.895 8.270 -0.000 0.083 0.445 577 Q N -1.574 118.226 119.800 -0.000 0.000 2.297 577 Q HA -0.061 4.279 4.340 -0.000 0.000 0.203 577 Q C 1.954 177.954 176.000 -0.000 0.000 0.931 577 Q CA 2.464 58.267 55.803 -0.000 0.000 0.885 577 Q CB -0.253 28.485 28.738 -0.000 0.000 0.991 577 Q HN -0.603 7.651 8.270 -0.000 0.016 0.498 578 L N -1.635 119.588 121.223 -0.000 0.000 2.189 578 L HA -0.343 3.997 4.340 -0.000 0.000 0.214 578 L C 1.335 178.205 176.870 -0.000 0.000 1.097 578 L CA 3.217 58.057 54.840 -0.000 0.000 0.764 578 L CB -0.350 41.709 42.059 -0.000 0.000 0.900 578 L HN 0.015 8.172 8.230 -0.000 0.073 0.436 579 A N -1.471 121.349 122.820 -0.000 0.000 1.984 579 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 579 A C 1.686 179.270 177.584 -0.000 0.000 1.173 579 A CA 2.779 54.816 52.037 -0.000 0.000 0.673 579 A CB -0.751 18.249 19.000 -0.000 0.000 0.830 579 A HN -0.705 7.410 8.150 -0.000 0.034 0.453 580 I N 0.290 120.860 120.570 -0.000 0.000 2.127 580 I HA -0.505 3.665 4.170 -0.000 0.000 0.241 580 I C 2.020 178.137 176.117 -0.000 0.000 1.075 580 I CA 3.603 64.903 61.300 -0.000 0.000 1.334 580 I CB 0.081 38.081 38.000 -0.000 0.000 1.040 580 I HN -0.919 7.188 8.210 -0.000 0.103 0.405 581 I N -3.690 116.880 120.570 -0.000 0.000 2.423 581 I HA -0.398 3.772 4.170 -0.000 0.000 0.254 581 I C 1.663 177.780 176.117 -0.000 0.000 1.151 581 I CA 3.219 64.519 61.300 -0.000 0.000 1.421 581 I CB -1.376 36.624 38.000 -0.000 0.000 1.079 581 I HN -0.528 7.682 8.210 -0.000 0.000 0.431 582 G N -0.451 108.349 108.800 -0.000 0.000 2.469 582 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.219 582 G HA3 -0.429 3.573 3.960 -0.000 -0.042 0.219 582 G C 1.077 175.977 174.900 -0.000 0.000 1.150 582 G CA 2.181 47.281 45.100 -0.000 0.000 0.763 582 G HN -0.529 7.619 8.290 -0.000 0.142 0.561 583 D N 1.518 121.918 120.400 -0.000 0.000 2.087 583 D HA -0.213 4.427 4.640 -0.000 0.000 0.192 583 D C 1.970 178.270 176.300 -0.000 0.000 0.993 583 D CA 2.731 56.731 54.000 -0.000 0.000 0.828 583 D CB 0.012 40.812 40.800 -0.000 0.000 0.968 583 D HN -0.620 7.747 8.370 -0.000 0.003 0.448 584 D N -1.615 118.785 120.400 -0.000 0.000 2.265 584 D HA -0.186 4.454 4.640 -0.000 0.000 0.208 584 D C 1.108 177.408 176.300 -0.000 0.000 0.977 584 D CA 2.224 56.224 54.000 -0.000 0.000 0.871 584 D CB 0.465 41.265 40.800 -0.000 0.000 0.925 584 D HN -0.654 7.716 8.370 -0.000 0.000 0.485 585 I N -8.882 111.688 120.570 -0.000 0.000 2.944 585 I HA 0.179 4.349 4.170 -0.000 0.000 0.334 585 I C -1.982 174.135 176.117 -0.000 0.000 1.420 585 I CA -1.994 59.306 61.300 -0.000 0.000 0.856 585 I CB -0.716 37.284 38.000 -0.000 0.000 2.091 585 I HN -0.719 7.323 8.210 -0.000 0.168 0.571 586 N N 2.926 121.626 118.700 -0.000 0.000 2.485 586 N HA 0.066 4.806 4.740 -0.000 0.000 0.243 586 N C -0.695 174.815 175.510 -0.000 0.000 0.987 586 N CA -1.024 52.026 53.050 -0.000 0.000 0.940 586 N CB 0.649 39.136 38.487 -0.000 0.000 1.122 586 N HN -0.504 7.876 8.380 -0.000 0.000 0.509 587 R N 0.000 120.500 120.500 -0.000 0.000 2.786 587 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 587 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 587 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 587 R HN 0.000 8.270 8.270 -0.000 0.000 0.535