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 1b2i_1_A DATA FIRST_RESID -4 DATA SEQUENCE TSEEXcMHGS GENYDGKISK TMSGLEcQAW DSQSPHAHGX YIPSKFPNKN DATA SEQUENCE LKKNYcRNPD RELRXPWcFT TDPNKRWELc DIPRcT 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 -4 T HA 0.000 4.272 4.350 -0.129 0.000 0.228 -4 T C 0.000 174.614 174.700 -0.144 0.000 1.109 -4 T CA 0.000 61.995 62.100 -0.174 0.000 1.349 -4 T CB 0.000 68.773 68.868 -0.158 0.000 0.612 -3 S N 0.013 115.630 115.700 -0.137 0.000 5.323 -3 S HA 0.105 4.524 4.470 -0.084 0.000 0.152 -3 S C -1.588 172.969 174.600 -0.072 0.000 1.116 -3 S CA 0.561 58.696 58.200 -0.107 0.000 1.363 -3 S CB 1.091 64.208 63.200 -0.139 0.000 1.891 -3 S HN 0.657 9.271 8.310 -0.136 -0.385 0.543 -2 E N 1.892 122.055 120.200 -0.061 0.000 2.274 -2 E HA 0.241 4.587 4.350 -0.007 0.000 0.269 -2 E C -2.398 174.257 176.600 0.092 0.000 0.891 -2 E CA -1.637 54.768 56.400 0.008 0.000 0.784 -2 E CB 2.569 32.275 29.700 0.010 0.000 1.225 -2 E HN -0.399 7.893 8.360 -0.113 0.000 0.412 2 M N -0.014 119.595 119.600 0.015 0.000 2.690 2 M HA 0.374 4.843 4.480 -0.018 0.000 0.302 2 M C 0.323 176.716 176.300 0.155 0.000 1.234 2 M CA -1.506 53.806 55.300 0.019 0.000 0.853 2 M CB 4.234 36.794 32.600 -0.067 0.000 1.748 2 M HN 0.486 8.769 8.290 -0.012 0.000 0.469 3 H N 1.444 120.502 119.070 -0.020 0.000 2.524 3 H HA -0.067 4.480 4.556 -0.016 0.000 0.282 3 H C 0.945 176.260 175.328 -0.022 0.000 1.016 3 H CA 2.432 58.470 56.048 -0.017 0.000 1.270 3 H CB 0.593 30.349 29.762 -0.009 0.000 1.394 3 H HN 0.536 8.812 8.280 -0.007 0.000 0.568 4 G N -3.446 105.406 108.800 0.086 0.000 4.432 4 G HA2 -0.192 3.778 3.960 0.017 0.000 0.158 4 G HA3 -0.192 3.793 3.960 0.043 0.000 0.158 4 G C -0.852 174.045 174.900 -0.004 0.000 1.637 4 G CA 0.628 45.746 45.100 0.031 0.000 0.900 4 G HN -0.224 8.062 8.290 0.059 0.039 0.292 5 S N 0.612 116.316 115.700 0.007 0.000 2.535 5 S HA 0.269 4.874 4.470 0.009 -0.129 0.214 5 S C 0.391 174.984 174.600 -0.012 0.000 0.980 5 S CA -0.124 58.079 58.200 0.005 0.000 0.907 5 S CB 1.015 64.230 63.200 0.024 0.000 0.790 5 S HN -0.145 8.179 8.310 0.023 0.000 0.510 6 G N 1.855 110.638 108.800 -0.030 0.000 2.372 6 G HA2 -0.384 3.590 3.960 0.024 0.000 0.297 6 G HA3 -0.384 3.549 3.960 -0.045 0.000 0.297 6 G C 0.542 175.472 174.900 0.051 0.000 1.005 6 G CA 0.628 45.734 45.100 0.010 0.000 1.173 6 G HN -0.167 8.058 8.290 -0.031 0.046 0.511 7 E N 0.737 120.940 120.200 0.005 0.000 2.023 7 E HA -0.403 3.930 4.350 -0.028 0.000 0.196 7 E C 0.969 177.546 176.600 -0.040 0.000 1.003 7 E CA 3.216 59.603 56.400 -0.022 0.000 0.809 7 E CB -0.040 29.642 29.700 -0.029 0.000 0.755 7 E HN 0.240 8.595 8.360 -0.008 0.000 0.449 8 N N -1.640 117.042 118.700 -0.032 0.000 2.416 8 N HA -0.181 4.504 4.740 -0.091 0.000 0.177 8 N C -0.114 175.359 175.510 -0.062 0.000 1.036 8 N CA -0.130 52.884 53.050 -0.061 0.000 0.901 8 N CB 0.258 38.708 38.487 -0.062 0.000 0.976 8 N HN -0.096 8.268 8.380 -0.028 0.000 0.444 9 Y N 2.352 122.586 120.300 -0.109 0.000 2.910 9 Y HA -0.458 4.035 4.550 -0.096 0.000 0.358 9 Y C -1.613 174.232 175.900 -0.092 0.000 1.293 9 Y CA 1.493 59.536 58.100 -0.096 0.000 1.630 9 Y CB -0.731 37.683 38.460 -0.077 0.000 1.178 9 Y HN -0.627 7.821 8.280 0.116 -0.099 0.550 10 D N 5.045 124.963 120.400 -0.804 0.000 2.735 10 D HA 0.298 4.352 4.640 -0.976 0.000 0.291 10 D C -0.965 174.851 176.300 -0.808 0.000 1.205 10 D CA -0.941 52.594 54.000 -0.776 0.000 0.777 10 D CB 0.629 41.230 40.800 -0.332 0.000 1.234 10 D HN -0.204 7.833 8.370 -0.556 0.000 0.520 11 G N 1.281 109.331 108.800 -1.250 0.000 2.561 11 G HA2 -0.114 3.967 3.960 -0.349 0.000 0.208 11 G HA3 -0.114 3.789 3.960 -0.095 0.000 0.208 11 G C -0.202 174.309 174.900 -0.648 0.000 1.510 11 G CA 1.213 45.996 45.100 -0.528 0.000 0.941 11 G HN 0.248 6.910 8.290 -2.713 0.000 0.478 12 K N -4.076 116.047 120.400 -0.461 0.000 2.504 12 K HA 0.108 3.547 4.320 -1.468 0.000 0.189 12 K C -0.742 175.866 176.600 0.014 0.000 1.803 12 K CA -0.643 55.320 56.287 -0.540 0.000 1.040 12 K CB 2.400 34.766 32.500 -0.223 0.000 1.587 12 K HN -0.501 7.698 8.250 -0.085 0.000 0.584 13 I N 1.299 121.992 120.570 0.205 0.000 2.428 13 I HA 0.008 4.297 4.170 0.199 0.000 0.289 13 I C -0.261 176.075 176.117 0.365 0.000 1.019 13 I CA 0.171 61.627 61.300 0.259 0.000 1.351 13 I CB 0.603 38.711 38.000 0.179 0.000 1.412 13 I HN 0.072 8.464 8.210 0.304 0.000 0.513 14 S N 5.013 120.870 115.700 0.262 0.000 2.701 14 S HA 0.247 4.853 4.470 0.226 0.000 0.228 14 S C -1.659 173.004 174.600 0.106 0.000 0.948 14 S CA -0.426 57.896 58.200 0.205 0.000 1.129 14 S CB 0.214 63.524 63.200 0.184 0.000 1.352 14 S HN 0.463 8.894 8.310 0.202 0.000 0.446 15 K N 2.335 122.790 120.400 0.093 0.000 2.358 15 K HA 0.558 5.057 4.320 0.045 -0.152 0.260 15 K C -0.593 176.034 176.600 0.046 0.000 0.956 15 K CA -1.908 54.412 56.287 0.056 0.000 0.834 15 K CB 2.267 34.795 32.500 0.048 0.000 1.102 15 K HN -0.249 8.065 8.250 0.107 0.000 0.431 16 T N 3.820 118.395 114.554 0.034 0.000 2.834 16 T HA 0.209 4.714 4.350 0.047 -0.127 0.298 16 T C 2.096 176.802 174.700 0.011 0.000 0.966 16 T CA 0.079 62.196 62.100 0.028 0.000 1.141 16 T CB 0.768 69.647 68.868 0.019 0.000 0.905 16 T HN 0.809 8.963 8.240 0.028 0.103 0.535 17 M N 6.799 126.406 119.600 0.011 0.000 2.192 17 M HA -0.345 4.137 4.480 0.003 0.000 0.259 17 M C -0.037 176.256 176.300 -0.013 0.000 1.071 17 M CA 2.816 58.116 55.300 -0.000 0.000 1.082 17 M CB -0.138 32.463 32.600 0.002 0.000 1.373 17 M HN 0.980 9.167 8.290 0.024 0.118 0.408 18 S N -4.031 111.654 115.700 -0.025 0.000 2.809 18 S HA 0.310 4.764 4.470 -0.027 0.000 0.248 18 S C -0.810 173.769 174.600 -0.036 0.000 1.071 18 S CA -0.608 57.572 58.200 -0.034 0.000 1.059 18 S CB 0.607 63.775 63.200 -0.052 0.000 0.923 18 S HN -0.475 8.006 8.310 -0.028 -0.187 0.516 19 G N -0.155 108.631 108.800 -0.024 0.000 3.364 19 G HA2 0.221 4.165 3.960 -0.026 0.000 0.137 19 G HA3 0.221 4.162 3.960 -0.032 0.000 0.137 19 G C -2.307 172.586 174.900 -0.012 0.000 1.298 19 G CA 0.711 45.797 45.100 -0.024 0.000 1.341 19 G HN 0.162 8.349 8.290 -0.015 0.094 0.718 20 L N -1.188 120.031 121.223 -0.006 0.000 2.301 20 L HA 0.402 4.742 4.340 0.000 0.000 0.249 20 L C -1.348 175.527 176.870 0.009 0.000 1.069 20 L CA -1.329 53.511 54.840 -0.000 0.000 0.865 20 L CB 3.562 45.618 42.059 -0.005 0.000 1.467 20 L HN 0.342 8.568 8.230 -0.006 0.000 0.419 21 E N -0.083 120.122 120.200 0.009 0.000 2.344 21 E HA 0.126 4.644 4.350 0.024 -0.153 0.270 21 E C -0.053 176.548 176.600 0.002 0.000 1.021 21 E CA 0.115 56.522 56.400 0.013 0.000 0.887 21 E CB 0.468 30.175 29.700 0.011 0.000 0.997 21 E HN 0.138 8.501 8.360 0.006 0.000 0.429 22 c N 6.362 124.958 118.600 -0.007 0.000 2.657 22 c HA 0.092 4.737 4.570 -0.013 -0.082 0.404 22 c C 0.019 174.078 174.090 -0.051 0.000 1.291 22 c CA 0.922 57.228 56.329 -0.038 0.000 2.218 22 c CB -0.194 42.257 42.510 -0.098 0.000 2.687 22 c HN 0.523 8.757 8.230 0.007 0.000 0.634 23 Q N 3.226 123.007 119.800 -0.032 0.000 2.267 23 Q HA 0.062 4.400 4.340 -0.004 0.000 0.255 23 Q C -0.980 174.985 176.000 -0.058 0.000 0.923 23 Q CA -0.474 55.330 55.803 0.001 0.000 0.925 23 Q CB 2.330 31.115 28.738 0.079 0.000 1.195 23 Q HN 0.491 8.632 8.270 -0.011 0.122 0.417 24 A N 5.198 128.001 122.820 -0.028 0.000 2.492 24 A HA -0.237 4.041 4.320 -0.154 -0.051 0.236 24 A C -0.326 177.324 177.584 0.110 0.000 1.078 24 A CA 0.729 52.749 52.037 -0.029 0.000 0.773 24 A CB 0.204 19.221 19.000 0.028 0.000 1.023 24 A HN 0.349 8.497 8.150 -0.005 0.000 0.504 25 W N -1.313 120.111 121.300 0.206 0.000 2.848 25 W HA -0.282 4.686 4.660 0.513 0.000 0.241 25 W C -0.301 176.429 176.519 0.352 0.000 1.289 25 W CA 1.737 59.288 57.345 0.343 0.000 1.396 25 W CB -0.322 29.244 29.460 0.176 0.000 1.138 25 W HN 0.531 8.768 8.180 0.261 0.100 0.677 26 D N -3.979 116.641 120.400 0.365 0.000 2.252 26 D HA -0.139 4.632 4.640 0.218 0.000 0.289 26 D C -0.252 176.085 176.300 0.063 0.000 1.161 26 D CA -0.814 53.305 54.000 0.199 0.000 1.060 26 D CB 0.607 41.486 40.800 0.131 0.000 1.143 26 D HN -0.303 8.165 8.370 0.293 0.078 0.519 27 S N -1.628 114.076 115.700 0.006 0.000 2.647 27 S HA 0.211 4.588 4.470 -0.155 0.000 0.300 27 S C -0.957 173.633 174.600 -0.018 0.000 1.129 27 S CA -1.057 57.101 58.200 -0.069 0.000 1.029 27 S CB 0.091 63.242 63.200 -0.081 0.000 1.007 27 S HN -0.109 8.222 8.310 0.035 0.000 0.484 28 Q N 4.959 124.752 119.800 -0.011 0.000 1.747 28 Q HA 0.229 4.571 4.340 0.004 0.000 0.147 28 Q C -1.548 174.458 176.000 0.010 0.000 0.477 28 Q CA -0.501 55.308 55.803 0.010 0.000 0.771 28 Q CB 0.953 29.707 28.738 0.027 0.000 0.893 28 Q HN 0.506 8.760 8.270 -0.027 0.000 0.252 29 S N -1.135 114.581 115.700 0.026 0.000 2.756 29 S HA 0.193 4.733 4.470 0.021 -0.057 0.295 29 S C -2.064 172.542 174.600 0.010 0.000 0.945 29 S CA -0.740 57.469 58.200 0.015 0.000 0.838 29 S CB -0.484 62.715 63.200 -0.001 0.000 1.042 29 S HN -0.436 7.902 8.310 0.046 0.000 0.467 30 P HA 0.079 4.459 4.420 -0.066 0.000 0.241 30 P C -1.442 175.828 177.300 -0.051 0.000 1.191 30 P CA 1.156 64.182 63.100 -0.123 0.000 0.771 30 P CB 0.259 31.800 31.700 -0.265 0.000 0.929 31 H N -3.999 115.065 119.070 -0.010 0.000 3.112 31 H HA 0.195 4.721 4.556 -0.051 0.000 0.347 31 H C -1.744 173.489 175.328 -0.158 0.000 1.188 31 H CA -2.777 53.241 56.048 -0.050 0.000 1.240 31 H CB -0.023 29.725 29.762 -0.024 0.000 1.920 31 H HN -0.633 7.931 8.280 0.252 -0.133 0.535 32 A N 4.504 127.270 122.820 -0.089 0.000 3.026 32 A HA -0.030 4.023 4.320 -0.444 0.000 0.272 32 A C -0.720 176.623 177.584 -0.402 0.000 1.782 32 A CA -0.727 51.132 52.037 -0.297 0.000 1.451 32 A CB -1.609 17.299 19.000 -0.154 0.000 1.081 32 A HN 0.360 8.504 8.150 -0.010 0.000 0.611 33 H N 0.137 118.982 119.070 -0.376 0.000 2.430 33 H HA -0.014 4.267 4.556 -0.458 0.000 0.359 33 H C -0.006 175.217 175.328 -0.175 0.000 1.672 33 H CA -1.053 54.685 56.048 -0.516 0.000 1.445 33 H CB 0.330 29.331 29.762 -1.268 0.000 1.642 33 H HN -0.373 7.123 8.280 -1.220 0.052 0.593 37 I N 1.684 122.613 120.570 0.598 0.000 2.325 37 I HA 0.477 5.099 4.170 0.466 -0.172 0.291 37 I C -1.054 175.332 176.117 0.448 0.000 1.019 37 I CA -2.844 58.710 61.300 0.423 0.000 1.302 37 I CB 0.846 38.966 38.000 0.200 0.000 1.401 37 I HN -0.282 8.236 8.210 0.514 0.000 0.485 38 P HA -0.210 4.449 4.420 0.398 0.000 0.218 38 P C 1.448 178.884 177.300 0.228 0.000 1.146 38 P CA 2.478 65.765 63.100 0.312 0.000 0.820 38 P CB 0.060 31.872 31.700 0.186 0.000 0.778 39 S N -2.652 113.133 115.700 0.142 0.000 2.465 39 S HA -0.234 4.268 4.470 0.053 0.000 0.241 39 S C 0.709 175.294 174.600 -0.025 0.000 1.000 39 S CA 2.359 60.590 58.200 0.052 0.000 0.964 39 S CB -0.773 62.447 63.200 0.033 0.000 0.763 39 S HN 0.348 8.725 8.310 0.152 0.025 0.512 40 K N -1.887 118.450 120.400 -0.106 0.000 2.358 40 K HA 0.101 4.268 4.320 -0.256 0.000 0.200 40 K C -0.752 175.471 176.600 -0.628 0.000 1.030 40 K CA 0.236 56.291 56.287 -0.388 0.000 1.097 40 K CB 1.330 33.493 32.500 -0.562 0.000 0.862 40 K HN -0.431 7.657 8.250 0.009 0.167 0.534 41 F N 0.404 120.354 119.950 0.000 0.000 2.496 41 F HA 0.288 4.807 4.527 -0.012 0.000 0.341 41 F C -1.062 174.726 175.800 -0.019 0.000 1.134 41 F CA -3.371 54.620 58.000 -0.014 0.000 0.968 41 F CB 0.810 39.792 39.000 -0.031 0.000 1.205 41 F HN -0.170 8.015 8.300 0.111 0.181 0.436 42 P HA -0.052 4.406 4.420 0.062 0.000 0.241 42 P C -1.216 176.131 177.300 0.078 0.000 1.191 42 P CA 0.292 63.438 63.100 0.076 0.000 0.771 42 P CB 0.234 31.956 31.700 0.037 0.000 0.929 43 N N 0.481 119.261 118.700 0.134 0.000 2.482 43 N HA -0.123 4.640 4.740 0.038 0.000 0.260 43 N C -0.205 175.299 175.510 -0.011 0.000 1.236 43 N CA 0.185 53.274 53.050 0.066 0.000 0.938 43 N CB 1.395 39.945 38.487 0.104 0.000 1.128 43 N HN -0.287 8.161 8.380 0.240 0.077 0.448 44 K N 3.370 123.735 120.400 -0.059 0.000 2.758 44 K HA 0.067 4.338 4.320 -0.081 0.000 0.250 44 K C -0.750 175.745 176.600 -0.176 0.000 1.268 44 K CA -0.805 55.425 56.287 -0.096 0.000 1.228 44 K CB -1.687 30.768 32.500 -0.075 0.000 1.715 44 K HN 0.521 8.741 8.250 -0.049 0.000 0.334 45 N N 0.844 119.389 118.700 -0.259 0.000 2.269 45 N HA -0.042 4.473 4.740 -0.374 0.000 0.236 45 N C 0.127 175.326 175.510 -0.518 0.000 1.101 45 N CA -0.051 52.739 53.050 -0.433 0.000 1.155 45 N CB 0.137 38.263 38.487 -0.601 0.000 1.526 45 N HN -0.261 7.908 8.380 -0.216 0.082 0.582 46 L N 0.545 121.363 121.223 -0.674 0.000 2.472 46 L HA -0.088 3.476 4.340 -1.292 0.000 0.273 46 L C 0.719 177.390 176.870 -0.331 0.000 1.254 46 L CA 1.026 55.392 54.840 -0.791 0.000 0.823 46 L CB -0.552 41.113 42.059 -0.657 0.000 1.096 46 L HN 0.084 7.886 8.230 -0.713 0.000 0.521 47 K N -1.486 118.823 120.400 -0.151 0.000 1.791 47 K HA 0.073 4.413 4.320 0.033 0.000 0.260 47 K C -0.342 176.367 176.600 0.182 0.000 0.699 47 K CA -0.433 55.891 56.287 0.063 0.000 0.474 47 K CB 2.105 34.674 32.500 0.116 0.000 2.095 47 K HN -0.047 8.093 8.250 -0.183 0.000 0.693 48 K N -1.111 119.309 120.400 0.033 0.000 2.011 48 K HA -0.147 4.198 4.320 0.041 0.000 0.216 48 K C 1.152 177.736 176.600 -0.027 0.000 1.026 48 K CA 2.430 58.672 56.287 -0.076 0.000 0.987 48 K CB -0.691 31.635 32.500 -0.290 0.000 0.907 48 K HN 0.204 8.448 8.250 -0.011 0.000 0.448 49 N N -5.912 112.594 118.700 -0.323 0.000 2.181 49 N HA -0.005 4.564 4.740 -0.285 0.000 0.207 49 N C -0.407 175.068 175.510 -0.057 0.000 1.182 49 N CA 0.079 52.992 53.050 -0.227 0.000 0.893 49 N CB -0.253 38.109 38.487 -0.208 0.000 1.032 49 N HN 0.064 7.999 8.380 -0.741 0.000 0.513 50 Y N -0.365 120.035 120.300 0.167 0.000 2.881 50 Y HA -0.232 4.553 4.550 0.138 -0.152 0.335 50 Y C 1.110 177.177 175.900 0.279 0.000 1.263 50 Y CA -0.502 57.685 58.100 0.145 0.000 1.572 50 Y CB -1.983 36.465 38.460 -0.021 0.000 1.237 50 Y HN -0.429 7.406 8.280 -0.741 0.000 0.568 51 c N 4.313 123.183 118.600 0.450 0.000 2.665 51 c HA -0.110 4.730 4.570 0.284 -0.100 0.416 51 c C -0.209 174.047 174.090 0.276 0.000 1.305 51 c CA 1.449 57.989 56.329 0.351 0.000 1.903 51 c CB -1.509 41.177 42.510 0.293 0.000 2.704 51 c HN 0.066 8.594 8.230 0.497 0.000 0.629 52 R N -1.678 118.826 120.500 0.008 0.000 3.080 52 R HA 0.483 4.771 4.340 -0.086 0.000 0.248 52 R C -1.267 174.782 176.300 -0.418 0.000 1.324 52 R CA -2.701 53.239 56.100 -0.266 0.000 1.036 52 R CB 3.616 33.516 30.300 -0.666 0.000 1.360 52 R HN 0.648 8.888 8.270 -0.050 0.000 0.479 53 N N -1.639 116.821 118.700 -0.400 0.000 2.673 53 N HA 0.560 5.115 4.740 -0.308 0.000 0.265 53 N C -1.328 174.065 175.510 -0.194 0.000 1.709 53 N CA -2.028 50.880 53.050 -0.237 0.000 0.792 53 N CB 0.690 39.145 38.487 -0.052 0.000 1.286 53 N HN 0.555 8.688 8.380 -0.411 0.000 0.506 54 P HA -0.146 4.110 4.420 -0.272 0.000 0.218 54 P C -0.400 176.896 177.300 -0.007 0.000 1.148 54 P CA 2.089 65.044 63.100 -0.240 0.000 0.822 54 P CB 0.221 31.650 31.700 -0.452 0.000 0.784 55 D N -6.131 114.314 120.400 0.076 0.000 2.369 55 D HA -0.102 4.588 4.640 0.083 0.000 0.211 55 D C -0.663 175.668 176.300 0.052 0.000 1.077 55 D CA -0.612 53.435 54.000 0.077 0.000 0.842 55 D CB 0.623 41.448 40.800 0.041 0.000 0.947 55 D HN 0.225 8.680 8.370 0.166 0.014 0.509 56 R N -1.802 118.737 120.500 0.065 0.000 3.146 56 R HA -0.498 4.092 4.340 0.062 -0.213 0.250 56 R C -1.217 175.121 176.300 0.062 0.000 0.912 56 R CA 0.776 56.907 56.100 0.052 0.000 0.633 56 R CB -2.679 27.631 30.300 0.016 0.000 1.180 56 R HN -0.280 7.810 8.270 0.065 0.219 0.464 57 E N -0.178 120.090 120.200 0.112 0.000 2.410 57 E HA -0.114 4.254 4.350 0.029 0.000 0.255 57 E C -0.188 176.474 176.600 0.103 0.000 1.194 57 E CA 0.054 56.508 56.400 0.090 0.000 0.955 57 E CB 0.689 30.464 29.700 0.125 0.000 0.988 57 E HN -0.271 8.463 8.360 0.202 -0.253 0.461 58 L N 1.726 123.002 121.223 0.089 0.000 1.932 58 L HA -0.224 4.150 4.340 0.056 0.000 0.217 58 L C 0.624 177.543 176.870 0.082 0.000 1.077 58 L CA 3.580 58.464 54.840 0.073 0.000 0.765 58 L CB 0.252 42.349 42.059 0.064 0.000 0.888 58 L HN 0.282 8.562 8.230 0.083 0.000 0.433 62 W N -2.559 118.795 121.300 0.090 0.000 3.021 62 W HA 0.684 5.526 4.660 0.070 -0.141 0.337 62 W C -2.995 173.564 176.519 0.067 0.000 1.171 62 W CA -2.192 55.200 57.345 0.079 0.000 1.060 62 W CB 2.385 31.916 29.460 0.118 0.000 1.472 62 W HN 0.689 8.689 8.180 -0.301 0.000 0.594 63 c N -5.248 113.414 118.600 0.103 0.000 3.321 63 c HA 0.353 4.188 4.570 -1.226 0.000 0.329 63 c C -1.540 172.419 174.090 -0.218 0.000 1.394 63 c CA -1.656 54.385 56.329 -0.481 0.000 1.291 63 c CB 2.462 44.682 42.510 -0.483 0.000 1.606 63 c HN 0.355 8.802 8.230 0.363 0.000 0.463 64 F N -0.552 119.223 119.950 -0.292 0.000 2.418 64 F HA 0.590 5.392 4.527 0.190 -0.162 0.341 64 F C 1.254 177.029 175.800 -0.041 0.000 1.120 64 F CA 0.199 58.177 58.000 -0.036 0.000 1.232 64 F CB 0.875 39.793 39.000 -0.137 0.000 1.175 64 F HN 0.715 8.478 8.300 -0.895 0.000 0.569 65 T N 0.427 115.110 114.554 0.214 0.000 2.862 65 T HA 0.263 4.641 4.350 0.047 0.000 0.276 65 T C 0.663 175.392 174.700 0.048 0.000 0.974 65 T CA -1.327 60.821 62.100 0.080 0.000 0.966 65 T CB 1.952 70.844 68.868 0.040 0.000 1.072 65 T HN 0.622 9.048 8.240 0.310 0.000 0.538 66 T N -4.882 109.677 114.554 0.009 0.000 3.100 66 T HA 0.067 4.411 4.350 -0.011 0.000 0.253 66 T C 0.421 175.099 174.700 -0.036 0.000 1.118 66 T CA 0.241 62.334 62.100 -0.012 0.000 1.058 66 T CB 0.275 69.138 68.868 -0.008 0.000 0.953 66 T HN -0.058 8.186 8.240 0.006 0.000 0.515 67 D N 3.043 123.422 120.400 -0.035 0.000 2.348 67 D HA 0.189 4.806 4.640 -0.040 0.000 0.253 67 D C -0.631 175.623 176.300 -0.078 0.000 1.161 67 D CA -2.402 51.571 54.000 -0.045 0.000 0.876 67 D CB 1.487 42.265 40.800 -0.036 0.000 1.160 67 D HN -0.497 7.810 8.370 -0.020 0.052 0.459 68 P HA -0.098 4.226 4.420 -0.162 0.000 0.234 68 P C -0.774 176.478 177.300 -0.079 0.000 1.162 68 P CA 1.097 64.137 63.100 -0.101 0.000 0.759 68 P CB 0.198 31.860 31.700 -0.064 0.000 0.813 69 N N -4.954 113.713 118.700 -0.054 0.000 2.382 69 N HA 0.021 4.754 4.740 -0.013 0.000 0.200 69 N C -1.013 174.488 175.510 -0.014 0.000 1.122 69 N CA 0.267 53.301 53.050 -0.026 0.000 0.870 69 N CB 1.829 40.303 38.487 -0.022 0.000 1.176 69 N HN -0.106 8.452 8.380 -0.053 -0.210 0.474 70 K N 2.067 122.450 120.400 -0.027 0.000 2.266 70 K HA 0.192 4.488 4.320 -0.039 0.000 0.274 70 K C -0.635 176.002 176.600 0.060 0.000 1.090 70 K CA -1.807 54.467 56.287 -0.023 0.000 0.925 70 K CB -0.556 31.910 32.500 -0.057 0.000 1.225 70 K HN -0.321 8.139 8.250 -0.040 -0.233 0.458 71 R N 7.413 128.013 120.500 0.167 0.000 2.155 71 R HA -0.249 4.439 4.340 0.580 0.000 0.215 71 R C -0.859 175.780 176.300 0.566 0.000 1.123 71 R CA 2.942 59.337 56.100 0.491 0.000 0.882 71 R CB 0.688 31.332 30.300 0.573 0.000 0.789 71 R HN -0.085 8.250 8.270 0.109 0.000 0.452 72 W N -4.766 116.659 121.300 0.207 0.000 2.359 72 W HA 0.539 5.323 4.660 0.007 -0.119 0.344 72 W C -1.514 174.984 176.519 -0.035 0.000 1.170 72 W CA -2.932 54.392 57.345 -0.036 0.000 1.296 72 W CB 1.853 31.016 29.460 -0.496 0.000 1.197 72 W HN -0.599 7.843 8.180 0.436 0.000 0.618 73 E N -1.058 119.255 120.200 0.189 0.000 2.400 73 E HA 0.231 4.389 4.350 -0.320 0.000 0.285 73 E C -2.053 174.684 176.600 0.228 0.000 1.005 73 E CA -0.704 55.690 56.400 -0.011 0.000 0.816 73 E CB 4.217 33.868 29.700 -0.080 0.000 1.220 73 E HN 0.067 8.673 8.360 0.410 0.000 0.426 74 L N 2.258 123.573 121.223 0.154 0.000 2.453 74 L HA -0.105 4.457 4.340 0.371 0.000 0.272 74 L C -0.126 176.819 176.870 0.126 0.000 1.182 74 L CA 0.649 55.617 54.840 0.213 0.000 0.858 74 L CB 0.452 42.590 42.059 0.132 0.000 1.120 74 L HN 0.365 8.586 8.230 -0.015 0.000 0.474 75 c N 4.117 122.796 118.600 0.132 0.000 2.401 75 c HA 0.259 5.036 4.570 0.063 -0.169 0.365 75 c C 0.120 174.224 174.090 0.023 0.000 1.250 75 c CA -0.078 56.294 56.329 0.072 0.000 2.131 75 c CB 0.517 43.076 42.510 0.081 0.000 2.445 75 c HN 0.901 9.127 8.230 0.177 0.111 0.550 76 D N 3.139 123.544 120.400 0.008 0.000 2.380 76 D HA 0.069 4.696 4.640 -0.021 0.000 0.230 76 D C -1.532 174.740 176.300 -0.046 0.000 1.154 76 D CA -0.207 53.783 54.000 -0.016 0.000 0.859 76 D CB 0.701 41.497 40.800 -0.008 0.000 1.045 76 D HN -0.014 8.368 8.370 0.019 0.000 0.495 77 I N 5.161 125.668 120.570 -0.104 0.000 2.412 77 I HA 0.345 4.418 4.170 -0.162 0.000 0.296 77 I C -1.894 174.142 176.117 -0.135 0.000 0.987 77 I CA -4.872 56.311 61.300 -0.196 0.000 1.180 77 I CB 0.949 38.691 38.000 -0.430 0.000 1.340 77 I HN -0.414 7.740 8.210 -0.092 0.000 0.455 78 P HA 0.103 4.500 4.420 -0.037 0.000 0.271 78 P C -1.086 176.189 177.300 -0.041 0.000 1.226 78 P CA -0.550 62.520 63.100 -0.049 0.000 0.765 78 P CB 0.680 32.366 31.700 -0.023 0.000 0.835 79 R N 3.217 123.703 120.500 -0.023 0.000 2.491 79 R HA 0.122 4.641 4.340 0.002 -0.178 0.283 79 R C 0.800 177.108 176.300 0.013 0.000 1.072 79 R CA 0.208 56.306 56.100 -0.003 0.000 1.048 79 R CB 0.648 30.945 30.300 -0.006 0.000 0.983 79 R HN -0.011 8.246 8.270 -0.022 0.000 0.450 80 c N 7.132 125.758 118.600 0.045 0.000 2.610 80 c HA -0.060 4.532 4.570 0.037 0.000 0.382 80 c C -0.532 173.564 174.090 0.010 0.000 1.287 80 c CA 0.606 56.964 56.329 0.047 0.000 1.640 80 c CB -3.077 39.499 42.510 0.110 0.000 2.335 80 c HN 0.409 8.583 8.230 0.075 0.100 0.577 81 T N 0.000 114.557 114.554 0.004 0.000 3.816 81 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 81 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 81 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 81 T HN 0.000 8.245 8.240 0.009 0.000 0.658