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 1bba_1_A DATA FIRST_RESID 1 DATA SEQUENCE APLEPEYPGD NATPEQMAQY AAELRRYINM LTRPRY 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 1 A HA 0.000 4.293 4.320 -0.045 0.000 0.244 1 A C 0.000 177.537 177.584 -0.079 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 P HA 0.261 4.574 4.420 -0.178 0.000 0.286 2 P C -2.502 174.595 177.300 -0.338 0.000 1.269 2 P CA -0.387 62.529 63.100 -0.307 0.000 0.787 2 P CB 1.488 32.835 31.700 -0.588 0.000 0.920 3 L N 3.321 124.405 121.223 -0.232 0.000 2.454 3 L HA 0.141 4.372 4.340 -0.181 0.000 0.258 3 L C -0.646 176.120 176.870 -0.173 0.000 1.025 3 L CA -0.922 53.819 54.840 -0.165 0.000 0.901 3 L CB 0.426 42.428 42.059 -0.094 0.000 1.210 3 L HN 0.021 8.132 8.230 -0.198 0.000 0.457 4 E N 2.613 122.645 120.200 -0.279 0.000 3.221 4 E HA -0.306 3.669 4.350 -0.625 0.000 0.324 4 E C -1.385 175.132 176.600 -0.138 0.000 1.065 4 E CA 0.957 57.173 56.400 -0.306 0.000 1.079 4 E CB -0.502 29.090 29.700 -0.181 0.000 1.212 4 E HN -0.346 7.788 8.360 -0.332 0.026 0.463 5 P HA -0.020 4.412 4.420 0.021 0.000 0.288 5 P C -1.679 175.722 177.300 0.169 0.000 1.291 5 P CA -0.429 62.709 63.100 0.065 0.000 0.766 5 P CB 0.918 32.660 31.700 0.070 0.000 1.242 6 E N -1.157 119.234 120.200 0.319 0.000 2.292 6 E HA 0.230 4.712 4.350 0.219 0.000 0.272 6 E C -2.493 174.340 176.600 0.388 0.000 0.881 6 E CA -0.496 56.071 56.400 0.279 0.000 0.754 6 E CB 3.469 33.269 29.700 0.167 0.000 1.201 6 E HN 0.136 8.715 8.360 0.366 0.000 0.425 7 Y N 4.778 125.032 120.300 -0.076 0.000 2.406 7 Y HA 0.383 4.473 4.550 -0.767 0.000 0.340 7 Y C -1.846 173.911 175.900 -0.239 0.000 0.975 7 Y CA -2.685 55.139 58.100 -0.461 0.000 1.056 7 Y CB 1.692 39.759 38.460 -0.656 0.000 1.210 7 Y HN 0.162 8.564 8.280 0.202 0.000 0.448 8 P HA -0.178 4.121 4.420 -0.201 0.000 0.202 8 P C -0.753 176.346 177.300 -0.336 0.000 1.121 8 P CA 1.217 64.076 63.100 -0.401 0.000 0.939 8 P CB 0.703 32.139 31.700 -0.439 0.000 0.761 9 G N -8.171 100.259 108.800 -0.618 0.000 4.452 9 G HA2 -0.057 4.024 3.960 0.202 0.000 0.157 9 G HA3 -0.057 3.853 3.960 -0.083 0.000 0.157 9 G C -1.011 173.829 174.900 -0.100 0.000 0.823 9 G CA 0.655 45.677 45.100 -0.131 0.000 0.808 9 G HN -0.133 7.547 8.290 -1.017 0.000 0.443 10 D N -0.895 119.248 120.400 -0.428 0.000 1.874 10 D HA -0.012 4.673 4.640 0.075 0.000 0.411 10 D C -1.585 174.618 176.300 -0.161 0.000 1.282 10 D CA 0.618 54.535 54.000 -0.138 0.000 1.161 10 D CB 1.334 42.105 40.800 -0.048 0.000 2.504 10 D HN -0.016 7.956 8.370 -0.663 0.000 0.334 11 N N -0.703 117.879 118.700 -0.198 0.000 3.987 11 N HA -0.005 4.641 4.740 -0.156 0.000 0.170 11 N C -1.367 174.072 175.510 -0.118 0.000 1.436 11 N CA 0.221 53.191 53.050 -0.133 0.000 0.843 11 N CB 0.361 38.816 38.487 -0.054 0.000 1.734 11 N HN -0.296 7.953 8.380 -0.217 0.000 0.746 12 A N 1.395 124.117 122.820 -0.164 0.000 1.827 12 A HA -0.130 4.118 4.320 -0.120 0.000 0.215 12 A C -0.539 177.001 177.584 -0.073 0.000 1.212 12 A CA 2.760 54.721 52.037 -0.126 0.000 0.624 12 A CB -0.159 18.754 19.000 -0.145 0.000 0.853 12 A HN 0.215 8.224 8.150 -0.236 0.000 0.450 13 T N -8.474 106.046 114.554 -0.057 0.000 2.804 13 T HA 0.236 4.568 4.350 -0.030 0.000 0.290 13 T C -2.229 172.458 174.700 -0.021 0.000 1.099 13 T CA -2.764 59.317 62.100 -0.032 0.000 1.011 13 T CB 0.490 69.343 68.868 -0.026 0.000 1.291 13 T HN -0.647 7.557 8.240 -0.061 0.000 0.523 14 P HA 0.054 4.477 4.420 0.004 0.000 0.261 14 P C -1.567 175.740 177.300 0.011 0.000 1.650 14 P CA 0.470 63.572 63.100 0.003 0.000 0.846 14 P CB -1.998 29.704 31.700 0.003 0.000 1.758 15 E N -6.062 114.146 120.200 0.013 0.000 1.898 15 E HA 0.074 4.445 4.350 0.035 0.000 0.203 15 E C 0.519 177.143 176.600 0.040 0.000 1.004 15 E CA 0.636 57.052 56.400 0.027 0.000 1.292 15 E CB 0.138 29.850 29.700 0.020 0.000 3.886 15 E HN 0.212 8.461 8.360 0.003 0.113 0.918 16 Q N 0.233 120.044 119.800 0.020 0.000 2.152 16 Q HA -0.324 4.041 4.340 0.042 0.000 0.206 16 Q C 2.271 178.325 176.000 0.092 0.000 0.985 16 Q CA 3.074 58.894 55.803 0.029 0.000 0.863 16 Q CB -0.254 28.462 28.738 -0.037 0.000 0.904 16 Q HN -0.309 7.961 8.270 -0.000 0.000 0.422 17 M N -1.692 117.952 119.600 0.073 0.000 2.108 17 M HA -0.425 4.180 4.480 0.209 0.000 0.261 17 M C 1.681 178.122 176.300 0.235 0.000 1.066 17 M CA 3.865 59.270 55.300 0.175 0.000 1.107 17 M CB -0.868 31.823 32.600 0.152 0.000 1.356 17 M HN -0.276 8.018 8.290 0.029 0.014 0.406 18 A N -0.543 122.358 122.820 0.135 0.000 1.851 18 A HA -0.417 3.967 4.320 0.106 0.000 0.216 18 A C 2.241 179.890 177.584 0.107 0.000 1.195 18 A CA 3.126 55.226 52.037 0.104 0.000 0.622 18 A CB -1.379 17.660 19.000 0.064 0.000 0.831 18 A HN -0.003 8.077 8.150 0.098 0.129 0.444 19 Q N -1.307 118.556 119.800 0.105 0.000 2.062 19 Q HA -0.436 3.936 4.340 0.054 0.000 0.209 19 Q C 2.242 178.305 176.000 0.106 0.000 0.996 19 Q CA 3.584 59.442 55.803 0.092 0.000 0.859 19 Q CB 0.007 28.800 28.738 0.093 0.000 0.920 19 Q HN -0.294 8.032 8.270 0.093 0.000 0.415 20 Y N 0.732 121.070 120.300 0.065 0.000 2.114 20 Y HA -0.524 4.080 4.550 0.090 0.000 0.282 20 Y C 1.564 177.530 175.900 0.110 0.000 1.165 20 Y CA 3.386 61.550 58.100 0.107 0.000 1.148 20 Y CB -0.314 38.247 38.460 0.167 0.000 0.972 20 Y HN 0.441 8.791 8.280 0.310 0.116 0.504 21 A N -2.153 120.643 122.820 -0.040 0.000 1.908 21 A HA -0.531 3.611 4.320 -0.296 0.000 0.218 21 A C 1.769 179.246 177.584 -0.179 0.000 1.181 21 A CA 3.019 54.973 52.037 -0.138 0.000 0.627 21 A CB -1.130 17.905 19.000 0.058 0.000 0.818 21 A HN 0.535 8.652 8.150 0.261 0.189 0.445 22 A N -2.183 120.583 122.820 -0.091 0.000 1.940 22 A HA -0.370 3.920 4.320 -0.050 0.000 0.219 22 A C 2.325 179.851 177.584 -0.097 0.000 1.176 22 A CA 3.111 55.108 52.037 -0.065 0.000 0.631 22 A CB -0.997 17.990 19.000 -0.022 0.000 0.814 22 A HN 0.151 8.208 8.150 -0.035 0.072 0.446 23 E N -1.752 118.352 120.200 -0.161 0.000 2.077 23 E HA -0.316 3.997 4.350 -0.062 0.000 0.193 23 E C 2.655 179.179 176.600 -0.127 0.000 0.989 23 E CA 3.199 59.516 56.400 -0.138 0.000 0.800 23 E CB -0.036 29.570 29.700 -0.156 0.000 0.746 23 E HN -0.363 7.767 8.360 -0.192 0.115 0.452 24 L N -3.870 117.201 121.223 -0.253 0.000 2.179 24 L HA -0.120 4.294 4.340 0.123 0.000 0.208 24 L C 1.611 178.483 176.870 0.003 0.000 1.096 24 L CA 2.845 57.665 54.840 -0.033 0.000 0.779 24 L CB -0.892 41.154 42.059 -0.023 0.000 0.922 24 L HN -0.383 7.481 8.230 -0.486 0.075 0.443 25 R N 0.235 120.697 120.500 -0.064 0.000 2.133 25 R HA -0.488 3.818 4.340 -0.057 0.000 0.247 25 R C 2.045 178.329 176.300 -0.027 0.000 1.151 25 R CA 3.905 59.976 56.100 -0.047 0.000 0.971 25 R CB -0.338 29.933 30.300 -0.049 0.000 0.866 25 R HN 0.434 8.634 8.270 -0.114 0.002 0.447 26 R N -1.701 118.799 120.500 -0.001 0.000 2.075 26 R HA -0.303 4.039 4.340 0.004 0.000 0.232 26 R C 1.892 178.232 176.300 0.065 0.000 1.126 26 R CA 3.188 59.301 56.100 0.022 0.000 0.963 26 R CB -0.373 29.942 30.300 0.024 0.000 0.858 26 R HN -0.573 7.587 8.270 -0.012 0.103 0.435 27 Y N 1.043 121.312 120.300 -0.052 0.000 2.053 27 Y HA -0.305 4.227 4.550 -0.030 0.000 0.277 27 Y C 1.612 177.494 175.900 -0.030 0.000 1.159 27 Y CA 1.831 59.908 58.100 -0.039 0.000 1.125 27 Y CB -0.515 37.916 38.460 -0.049 0.000 0.969 27 Y HN -0.627 7.625 8.280 0.157 0.122 0.492 28 I N -1.470 118.845 120.570 -0.424 0.000 2.151 28 I HA -0.680 3.058 4.170 -0.719 0.000 0.243 28 I C 1.857 177.834 176.117 -0.234 0.000 1.080 28 I CA 3.897 64.927 61.300 -0.449 0.000 1.339 28 I CB -0.799 37.035 38.000 -0.276 0.000 1.039 28 I HN 0.297 8.376 8.210 -0.218 0.000 0.409 29 N N -0.323 118.300 118.700 -0.129 0.000 2.069 29 N HA -0.419 4.280 4.740 -0.069 0.000 0.196 29 N C 1.653 177.131 175.510 -0.053 0.000 1.024 29 N CA 3.027 56.036 53.050 -0.069 0.000 0.869 29 N CB -0.037 38.429 38.487 -0.036 0.000 1.035 29 N HN -0.541 7.774 8.380 -0.111 -0.002 0.434 30 M N -1.399 118.179 119.600 -0.036 0.000 2.067 30 M HA -0.363 4.120 4.480 0.005 0.000 0.260 30 M C 1.569 177.859 176.300 -0.017 0.000 1.069 30 M CA 3.676 58.977 55.300 0.003 0.000 1.117 30 M CB 0.394 33.037 32.600 0.072 0.000 1.334 30 M HN -0.467 7.713 8.290 -0.030 0.092 0.407 31 L N -4.976 116.204 121.223 -0.070 0.000 2.056 31 L HA -0.220 4.115 4.340 -0.007 0.000 0.207 31 L C 1.456 178.286 176.870 -0.067 0.000 1.078 31 L CA 1.288 56.087 54.840 -0.069 0.000 0.749 31 L CB -0.231 41.745 42.059 -0.138 0.000 0.901 31 L HN -0.407 7.676 8.230 -0.135 0.066 0.433 32 T N -0.989 113.508 114.554 -0.096 0.000 2.813 32 T HA -0.132 4.185 4.350 -0.056 0.000 0.297 32 T C -1.037 173.635 174.700 -0.046 0.000 1.036 32 T CA -0.817 61.242 62.100 -0.069 0.000 1.044 32 T CB 0.930 69.758 68.868 -0.066 0.000 0.993 32 T HN -0.137 8.023 8.240 -0.133 0.000 0.535 33 R N -1.454 119.028 120.500 -0.030 0.000 5.583 33 R HA 0.025 4.354 4.340 -0.020 0.000 0.288 33 R C -2.873 173.420 176.300 -0.010 0.000 0.790 33 R CA -1.096 54.994 56.100 -0.017 0.000 1.448 33 R CB 1.340 31.634 30.300 -0.008 0.000 1.351 33 R HN -0.061 8.191 8.270 -0.029 0.000 0.666 34 P HA 0.241 4.664 4.420 0.005 0.000 0.282 34 P C -1.608 175.702 177.300 0.016 0.000 1.259 34 P CA -0.886 62.218 63.100 0.006 0.000 0.826 34 P CB 1.233 32.938 31.700 0.007 0.000 1.064 35 R N 1.212 121.732 120.500 0.033 0.000 2.510 35 R HA 0.139 4.511 4.340 0.053 0.000 0.294 35 R C -1.838 174.527 176.300 0.108 0.000 1.056 35 R CA -0.705 55.428 56.100 0.055 0.000 0.918 35 R CB 1.900 32.216 30.300 0.027 0.000 1.187 35 R HN 0.201 8.488 8.270 0.030 0.000 0.437 36 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 36 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 36 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 36 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 36 Y HN 0.000 8.391 8.280 0.185 0.000 0.758