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 3bu3_1_B DATA FIRST_RESID 621 DATA SEQUENCE YNPYPEDYGD 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 0.000 175.897 175.900 -0.004 0.000 1.272 621 Y CA 0.000 58.113 58.100 0.021 0.000 1.940 621 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 622 N N 3.885 122.631 118.700 0.077 0.000 2.497 622 N HA 0.238 4.981 4.740 0.005 0.000 0.268 622 N C -2.364 173.046 175.510 -0.166 0.000 1.171 622 N CA -0.808 52.174 53.050 -0.113 0.000 0.948 622 N CB 0.983 39.288 38.487 -0.303 0.000 1.069 622 N HN 0.147 nan 8.380 nan 0.000 0.460 623 P HA 0.207 nan 4.420 nan 0.000 0.284 623 P C -1.120 176.001 177.300 -0.299 0.000 1.253 623 P CA -0.122 62.914 63.100 -0.106 0.000 0.800 623 P CB 0.455 32.121 31.700 -0.057 0.000 0.961 624 Y N 2.865 123.231 120.300 0.111 0.000 2.747 624 Y HA 0.221 4.774 4.550 0.004 0.000 0.362 624 Y C -1.263 174.746 175.900 0.182 0.000 1.026 624 Y CA -1.871 56.297 58.100 0.112 0.000 1.135 624 Y CB 1.106 39.617 38.460 0.086 0.000 1.175 624 Y HN 0.342 nan 8.280 nan 0.000 0.643 625 P HA -0.239 nan 4.420 nan 0.000 0.218 625 P C 1.140 178.590 177.300 0.250 0.000 1.148 625 P CA 1.583 64.807 63.100 0.206 0.000 0.822 625 P CB 0.429 32.180 31.700 0.086 0.000 0.784 626 E N 0.191 120.507 120.200 0.193 0.000 2.409 626 E HA -0.163 4.190 4.350 0.005 0.000 0.198 626 E C 0.565 177.228 176.600 0.104 0.000 1.024 626 E CA 0.929 57.411 56.400 0.137 0.000 0.861 626 E CB -0.958 28.807 29.700 0.109 0.000 0.788 626 E HN 0.187 nan 8.360 nan 0.000 0.521 627 D N -0.127 120.346 120.400 0.123 0.000 2.349 627 D HA 0.053 4.697 4.640 0.005 0.000 0.224 627 D C -0.585 175.481 176.300 -0.390 0.000 1.029 627 D CA 0.436 54.360 54.000 -0.126 0.000 0.879 627 D CB -0.118 40.567 40.800 -0.191 0.000 0.906 627 D HN 0.221 nan 8.370 nan 0.000 0.528 628 Y N -0.693 119.629 120.300 0.037 0.000 2.485 628 Y HA 0.642 5.194 4.550 0.004 0.000 0.345 628 Y C 0.836 176.748 175.900 0.020 0.000 0.998 628 Y CA -1.250 56.865 58.100 0.025 0.000 1.059 628 Y CB 2.352 40.829 38.460 0.027 0.000 1.234 628 Y HN -0.239 nan 8.280 nan 0.000 0.461 629 G N 0.714 109.601 108.800 0.145 0.000 2.612 629 G HA2 0.346 4.309 3.960 0.005 0.000 0.298 629 G HA3 0.346 4.309 3.960 0.005 0.000 0.298 629 G C -1.644 173.303 174.900 0.078 0.000 1.336 629 G CA -0.946 44.207 45.100 0.088 0.000 0.953 629 G HN 0.508 nan 8.290 nan 0.000 0.482 630 D N 1.217 121.651 120.400 0.057 0.000 2.344 630 D HA 0.292 4.935 4.640 0.005 0.000 0.253 630 D C 0.440 176.759 176.300 0.033 0.000 1.255 630 D CA 0.672 54.698 54.000 0.043 0.000 0.894 630 D CB 1.087 41.907 40.800 0.033 0.000 1.067 630 D HN 0.497 nan 8.370 nan 0.000 0.492 631 I N -1.796 118.794 120.570 0.032 0.000 3.074 631 I HA 0.508 4.681 4.170 0.005 0.000 0.310 631 I C -0.532 175.597 176.117 0.021 0.000 1.153 631 I CA -1.229 60.084 61.300 0.023 0.000 0.993 631 I CB 2.619 40.632 38.000 0.020 0.000 1.237 631 I HN -0.079 nan 8.210 nan 0.000 0.443 632 E N 3.535 123.744 120.200 0.015 0.000 2.166 632 E HA 0.662 5.015 4.350 0.005 0.000 0.275 632 E C -1.088 175.519 176.600 0.012 0.000 0.941 632 E CA -0.855 55.553 56.400 0.013 0.000 0.784 632 E CB 1.720 31.427 29.700 0.010 0.000 1.115 632 E HN 0.670 nan 8.360 nan 0.000 0.399 633 I N 0.626 121.203 120.570 0.012 0.000 3.067 633 I HA 0.912 5.085 4.170 0.005 0.000 0.312 633 I C 0.418 176.540 176.117 0.008 0.000 1.073 633 I CA -0.442 60.863 61.300 0.010 0.000 1.016 633 I CB 1.756 39.763 38.000 0.011 0.000 1.227 633 I HN 0.769 nan 8.210 nan 0.000 0.456 634 G N 0.000 108.804 108.800 0.006 0.000 5.446 634 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 634 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 634 G CA 0.000 45.103 45.100 0.006 0.000 0.502 634 G HN 0.000 nan 8.290 nan 0.000 0.925