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 2kpn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGNGETSDLE PKLTVPVGAT IHVGDSFVPM AEVLAIDKED GDLTSKIKVD DATA SEQUENCE GEVDTTKAGT YVLTYTVTDS KGHEVTAKQT VTVKVREEVK NDKPILE 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 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 G N -0.454 108.346 108.800 0.000 0.000 2.320 2 G HA2 0.028 3.988 3.960 -0.000 0.000 0.297 2 G HA3 0.028 3.988 3.960 0.000 0.000 0.297 2 G C -2.310 172.590 174.900 0.000 0.000 1.344 2 G CA -0.615 44.485 45.100 0.000 0.000 0.851 2 G HN 0.215 8.505 8.290 0.000 0.000 0.567 3 N N -0.743 117.958 118.700 0.001 0.000 2.321 3 N HA 0.157 4.898 4.740 0.002 0.000 0.290 3 N C -0.735 174.777 175.510 0.002 0.000 1.212 3 N CA -0.159 52.891 53.050 0.001 0.000 0.767 3 N CB 1.996 40.483 38.487 0.000 0.000 1.494 3 N HN 0.037 8.417 8.380 0.000 0.000 0.479 4 G N -0.563 108.239 108.800 0.004 0.000 2.461 4 G HA2 0.231 4.194 3.960 0.004 0.000 0.323 4 G HA3 0.231 4.194 3.960 0.005 0.000 0.323 4 G C -0.702 174.203 174.900 0.007 0.000 1.229 4 G CA -0.470 44.633 45.100 0.005 0.000 0.941 4 G HN 0.150 8.442 8.290 0.004 0.000 0.477 5 E N 4.225 124.430 120.200 0.008 0.000 1.774 5 E HA -0.144 4.213 4.350 0.011 0.000 0.265 5 E C -0.725 175.884 176.600 0.014 0.000 1.207 5 E CA -0.019 56.387 56.400 0.011 0.000 1.054 5 E CB -0.667 29.039 29.700 0.010 0.000 1.074 5 E HN 0.333 8.697 8.360 0.007 0.000 0.433 6 T N -0.042 114.522 114.554 0.017 0.000 2.806 6 T HA 0.162 4.522 4.350 0.016 0.000 0.290 6 T C 0.446 175.165 174.700 0.031 0.000 0.966 6 T CA -0.539 61.573 62.100 0.020 0.000 1.060 6 T CB 1.051 69.930 68.868 0.018 0.000 0.927 6 T HN -0.202 8.015 8.240 0.016 0.032 0.485 7 S N 5.540 121.257 115.700 0.028 0.000 2.670 7 S HA -0.168 4.331 4.470 0.049 0.000 0.328 7 S C -0.871 173.756 174.600 0.044 0.000 1.179 7 S CA 0.348 58.570 58.200 0.036 0.000 1.194 7 S CB 0.201 63.413 63.200 0.020 0.000 1.359 7 S HN 0.366 8.689 8.310 0.021 0.000 0.555 8 D N 5.718 126.171 120.400 0.088 0.000 2.371 8 D HA -0.171 4.665 4.640 0.068 -0.155 0.256 8 D C -0.646 175.680 176.300 0.044 0.000 1.193 8 D CA -0.025 54.041 54.000 0.111 0.000 0.881 8 D CB 0.817 41.737 40.800 0.201 0.000 1.143 8 D HN -0.204 8.231 8.370 0.109 0.000 0.473 9 L N 4.266 125.476 121.223 -0.020 0.000 2.349 9 L HA 0.044 4.284 4.340 -0.167 0.000 0.275 9 L C 0.167 176.932 176.870 -0.175 0.000 1.115 9 L CA -0.231 54.541 54.840 -0.113 0.000 0.820 9 L CB 0.528 42.551 42.059 -0.061 0.000 1.135 9 L HN 0.076 8.783 8.230 0.007 -0.472 0.445 10 E N 2.128 122.115 120.200 -0.356 0.000 2.373 10 E HA 0.017 4.240 4.350 -0.212 0.000 0.267 10 E C -1.642 174.907 176.600 -0.086 0.000 1.032 10 E CA -2.774 53.457 56.400 -0.283 0.000 0.889 10 E CB -1.084 28.416 29.700 -0.333 0.000 0.984 10 E HN 0.074 8.204 8.360 -0.383 0.000 0.425 11 P HA -0.196 4.397 4.420 -0.000 -0.173 0.265 11 P C -1.034 176.260 177.300 -0.009 0.000 1.193 11 P CA -0.217 62.885 63.100 0.002 0.000 0.765 11 P CB 0.495 32.211 31.700 0.026 0.000 0.823 12 K N 4.727 125.120 120.400 -0.013 0.000 2.292 12 K HA 0.091 4.401 4.320 -0.017 0.000 0.290 12 K C -1.272 175.321 176.600 -0.012 0.000 1.083 12 K CA -1.260 55.018 56.287 -0.015 0.000 0.918 12 K CB -0.269 32.219 32.500 -0.019 0.000 1.089 12 K HN 0.449 8.692 8.250 -0.012 0.000 0.473 13 L N 9.069 130.287 121.223 -0.008 0.000 2.276 13 L HA 0.367 4.818 4.340 -0.016 -0.121 0.286 13 L C -0.301 176.553 176.870 -0.026 0.000 1.061 13 L CA -0.336 54.498 54.840 -0.010 0.000 0.807 13 L CB 1.501 43.567 42.059 0.012 0.000 1.177 13 L HN 0.122 8.350 8.230 -0.004 0.000 0.429 14 T N 10.796 125.319 114.554 -0.051 0.000 2.788 14 T HA 0.258 4.581 4.350 -0.044 0.000 0.296 14 T C -1.873 172.760 174.700 -0.110 0.000 1.009 14 T CA 0.126 62.188 62.100 -0.063 0.000 0.949 14 T CB 0.627 69.460 68.868 -0.059 0.000 0.946 14 T HN 0.920 9.125 8.240 -0.058 0.000 0.453 15 V N 7.178 127.038 119.914 -0.089 0.000 2.686 15 V HA 0.290 4.275 4.120 -0.226 0.000 0.306 15 V C -2.072 173.994 176.094 -0.046 0.000 1.065 15 V CA -3.574 58.650 62.300 -0.126 0.000 0.894 15 V CB 3.084 34.857 31.823 -0.083 0.000 1.004 15 V HN 0.292 8.452 8.190 -0.050 0.000 0.424 16 P HA 0.162 4.586 4.420 0.006 0.000 0.276 16 P C -0.411 176.921 177.300 0.054 0.000 1.253 16 P CA -0.450 62.657 63.100 0.013 0.000 0.766 16 P CB 0.935 32.649 31.700 0.023 0.000 0.845 17 V N 2.705 122.645 119.914 0.044 0.000 2.594 17 V HA -0.223 4.106 4.120 0.067 -0.168 0.253 17 V C -0.292 175.837 176.094 0.058 0.000 1.069 17 V CA 1.323 63.655 62.300 0.053 0.000 1.082 17 V CB 0.677 32.521 31.823 0.034 0.000 0.680 17 V HN 0.255 8.463 8.190 0.029 0.000 0.469 18 G N -5.036 103.797 108.800 0.055 0.000 2.731 18 G HA2 0.426 4.616 3.960 0.054 0.000 0.298 18 G HA3 0.426 4.406 3.960 0.033 0.000 0.298 18 G C -2.159 172.778 174.900 0.062 0.000 1.424 18 G CA -0.927 44.203 45.100 0.050 0.000 1.029 18 G HN -0.779 7.508 8.290 0.050 0.033 0.518 19 A N 3.558 126.419 122.820 0.067 0.000 2.498 19 A HA 0.526 4.893 4.320 0.078 0.000 0.298 19 A C -2.273 175.327 177.584 0.025 0.000 1.075 19 A CA -0.634 51.453 52.037 0.084 0.000 0.714 19 A CB 3.115 22.234 19.000 0.199 0.000 1.299 19 A HN 0.847 8.923 8.150 0.052 0.106 0.407 20 T N 2.612 117.173 114.554 0.011 0.000 2.949 20 T HA 0.804 5.315 4.350 -0.066 -0.201 0.300 20 T C -0.917 173.728 174.700 -0.092 0.000 0.988 20 T CA -0.803 61.264 62.100 -0.055 0.000 0.993 20 T CB 1.284 70.111 68.868 -0.069 0.000 0.984 20 T HN 0.080 8.343 8.240 0.039 0.000 0.442 21 I N 0.863 121.355 120.570 -0.130 0.000 3.322 21 I HA 0.526 4.602 4.170 -0.156 0.000 0.313 21 I C -2.574 173.393 176.117 -0.249 0.000 1.129 21 I CA -2.893 58.324 61.300 -0.139 0.000 0.963 21 I CB 3.124 41.133 38.000 0.014 0.000 1.273 21 I HN 0.288 8.427 8.210 -0.118 0.000 0.473 22 H N -1.443 117.651 119.070 0.040 0.000 2.595 22 H HA 0.722 5.483 4.556 0.029 -0.188 0.346 22 H C 0.975 176.321 175.328 0.030 0.000 1.181 22 H CA -1.603 54.464 56.048 0.032 0.000 1.242 22 H CB 2.234 32.013 29.762 0.028 0.000 1.652 22 H HN -0.121 8.214 8.280 0.093 0.000 0.548 23 V N 0.469 120.487 119.914 0.172 0.000 2.458 23 V HA -0.500 3.834 4.120 0.076 -0.168 0.287 23 V C 0.926 177.069 176.094 0.081 0.000 1.009 23 V CA 1.687 64.045 62.300 0.097 0.000 1.091 23 V CB -1.720 30.149 31.823 0.077 0.000 0.960 23 V HN 0.091 8.403 8.190 0.203 0.000 0.476 24 G N 8.144 116.981 108.800 0.062 0.000 2.176 24 G HA2 -0.359 3.623 3.960 0.038 0.000 0.232 24 G HA3 -0.359 3.627 3.960 0.044 0.000 0.232 24 G C -1.096 173.842 174.900 0.063 0.000 0.986 24 G CA -0.400 44.731 45.100 0.050 0.000 0.643 24 G HN 0.648 8.871 8.290 0.052 0.099 0.522 25 D N 1.047 121.501 120.400 0.090 0.000 2.312 25 D HA 0.151 4.847 4.640 0.092 0.000 0.248 25 D C -0.708 175.656 176.300 0.107 0.000 1.086 25 D CA -0.861 53.203 54.000 0.106 0.000 0.948 25 D CB 1.713 42.602 40.800 0.148 0.000 1.162 25 D HN -0.326 8.045 8.370 0.096 0.057 0.446 26 S N 0.801 116.567 115.700 0.109 0.000 2.565 26 S HA -0.062 4.472 4.470 0.107 0.000 0.274 26 S C -0.716 174.003 174.600 0.199 0.000 1.309 26 S CA 0.621 58.890 58.200 0.115 0.000 1.043 26 S CB 0.505 63.746 63.200 0.068 0.000 0.939 26 S HN -0.027 8.342 8.310 0.099 0.000 0.504 27 F N 3.610 123.567 119.950 0.012 0.000 2.730 27 F HA 0.157 4.695 4.527 0.018 0.000 0.335 27 F C -1.977 173.833 175.800 0.017 0.000 1.212 27 F CA 0.145 58.154 58.000 0.015 0.000 1.016 27 F CB 2.006 41.015 39.000 0.014 0.000 1.290 27 F HN 0.037 8.453 8.300 0.194 0.000 0.495 28 V N 9.661 129.297 119.914 -0.464 0.000 2.284 28 V HA 0.441 4.464 4.120 -0.162 0.000 0.274 28 V C -0.828 174.989 176.094 -0.463 0.000 1.023 28 V CA -3.731 58.377 62.300 -0.319 0.000 0.808 28 V CB 0.779 32.499 31.823 -0.171 0.000 1.035 28 V HN 0.262 8.129 8.190 -0.538 0.000 0.445 29 P HA -0.084 4.171 4.420 -0.275 0.000 0.216 29 P C -0.014 177.235 177.300 -0.085 0.000 1.150 29 P CA 1.907 64.927 63.100 -0.133 0.000 0.837 29 P CB 0.492 32.329 31.700 0.228 0.000 0.786 30 M N -6.794 112.776 119.600 -0.050 0.000 2.659 30 M HA -0.060 4.404 4.480 -0.027 0.000 0.243 30 M C 0.691 176.940 176.300 -0.084 0.000 1.111 30 M CA 0.793 56.069 55.300 -0.041 0.000 1.070 30 M CB -1.124 31.473 32.600 -0.006 0.000 1.525 30 M HN -0.188 8.057 8.290 -0.044 0.018 0.517 31 A N -1.936 120.808 122.820 -0.127 0.000 2.014 31 A HA 0.023 4.290 4.320 -0.089 0.000 0.210 31 A C 1.033 178.534 177.584 -0.138 0.000 1.188 31 A CA 1.178 53.144 52.037 -0.120 0.000 0.731 31 A CB 0.869 19.796 19.000 -0.121 0.000 0.858 31 A HN -0.424 7.449 8.150 -0.162 0.179 0.464 32 E N -2.859 117.227 120.200 -0.190 0.000 2.474 32 E HA 0.054 4.321 4.350 -0.138 0.000 0.195 32 E C -0.492 175.987 176.600 -0.202 0.000 1.039 32 E CA 0.129 56.420 56.400 -0.181 0.000 0.881 32 E CB 1.144 30.719 29.700 -0.209 0.000 0.970 32 E HN -0.451 7.771 8.360 -0.231 0.000 0.486 33 V N 0.365 120.134 119.914 -0.241 0.000 2.444 33 V HA 0.235 4.354 4.120 -0.282 -0.168 0.294 33 V C -1.663 174.321 176.094 -0.184 0.000 1.022 33 V CA -1.106 61.011 62.300 -0.305 0.000 0.850 33 V CB 2.119 33.562 31.823 -0.633 0.000 0.992 33 V HN -0.759 7.247 8.190 -0.212 0.056 0.426 34 L N 5.102 126.242 121.223 -0.138 0.000 2.301 34 L HA 0.376 4.674 4.340 -0.071 0.000 0.264 34 L C -2.433 174.401 176.870 -0.060 0.000 1.016 34 L CA -2.138 52.653 54.840 -0.081 0.000 0.821 34 L CB 3.585 45.606 42.059 -0.063 0.000 1.346 34 L HN -0.079 8.062 8.230 -0.148 0.000 0.429 35 A N -0.050 122.749 122.820 -0.034 0.000 2.429 35 A HA 0.736 5.257 4.320 -0.020 -0.214 0.289 35 A C -1.930 175.648 177.584 -0.010 0.000 1.043 35 A CA -0.545 51.482 52.037 -0.017 0.000 0.722 35 A CB 3.299 22.298 19.000 -0.001 0.000 1.243 35 A HN 0.096 8.228 8.150 -0.030 0.000 0.415 36 I N 3.193 123.758 120.570 -0.009 0.000 2.498 36 I HA 0.359 4.527 4.170 -0.004 0.000 0.290 36 I C -2.130 173.986 176.117 -0.002 0.000 1.032 36 I CA -2.338 58.958 61.300 -0.006 0.000 1.073 36 I CB 2.994 40.987 38.000 -0.011 0.000 1.251 36 I HN 0.636 8.839 8.210 -0.011 0.000 0.426 37 D N 6.328 126.730 120.400 0.004 0.000 2.342 37 D HA 0.430 5.072 4.640 0.003 0.000 0.243 37 D C -0.571 175.733 176.300 0.006 0.000 1.019 37 D CA -1.675 52.330 54.000 0.008 0.000 0.864 37 D CB 4.077 44.890 40.800 0.022 0.000 1.315 37 D HN 0.230 8.603 8.370 0.005 0.000 0.468 38 K N 3.268 123.671 120.400 0.005 0.000 2.031 38 K HA -0.230 4.091 4.320 0.001 0.000 0.205 38 K C 1.166 177.772 176.600 0.010 0.000 1.049 38 K CA 2.826 59.115 56.287 0.004 0.000 0.939 38 K CB 0.225 32.725 32.500 0.000 0.000 0.717 38 K HN 0.347 8.598 8.250 0.003 0.000 0.438 39 E N -2.092 118.119 120.200 0.018 0.000 2.060 39 E HA -0.078 4.281 4.350 0.016 0.000 0.189 39 E C 1.795 178.406 176.600 0.019 0.000 0.974 39 E CA 2.078 58.491 56.400 0.021 0.000 0.808 39 E CB 0.241 29.960 29.700 0.032 0.000 0.768 39 E HN -0.559 7.971 8.360 0.022 -0.157 0.453 40 D N -3.188 117.226 120.400 0.023 0.000 2.213 40 D HA -0.067 4.583 4.640 0.016 0.000 0.205 40 D C 0.110 176.418 176.300 0.013 0.000 0.961 40 D CA 0.810 54.821 54.000 0.019 0.000 0.853 40 D CB 1.471 42.285 40.800 0.024 0.000 0.967 40 D HN -0.193 8.580 8.370 0.028 -0.387 0.496 41 G N -1.756 107.051 108.800 0.012 0.000 2.337 41 G HA2 -0.255 3.751 3.960 0.005 0.000 0.197 41 G HA3 -0.255 3.708 3.960 0.006 0.000 0.197 41 G C -2.145 172.759 174.900 0.006 0.000 1.238 41 G CA -0.737 44.368 45.100 0.007 0.000 1.119 41 G HN -0.900 7.399 8.290 0.014 0.000 0.514 42 D N 2.902 123.304 120.400 0.003 0.000 2.358 42 D HA -0.029 4.610 4.640 -0.001 0.000 0.258 42 D C 0.062 176.364 176.300 0.004 0.000 1.223 42 D CA 1.012 55.013 54.000 0.001 0.000 0.886 42 D CB -0.564 40.234 40.800 -0.002 0.000 1.120 42 D HN 0.087 8.458 8.370 0.002 0.000 0.482 43 L N 5.211 126.437 121.223 0.006 0.000 2.769 43 L HA 0.367 4.715 4.340 0.013 0.000 0.240 43 L C 1.398 178.275 176.870 0.011 0.000 1.163 43 L CA -1.111 53.736 54.840 0.012 0.000 0.962 43 L CB -0.307 41.763 42.059 0.018 0.000 1.258 43 L HN 0.348 8.580 8.230 0.003 0.000 0.513 44 T N 4.544 119.100 114.554 0.003 0.000 2.759 44 T HA -0.412 3.937 4.350 -0.002 0.000 0.269 44 T C 2.068 176.774 174.700 0.010 0.000 1.042 44 T CA 5.243 67.343 62.100 -0.001 0.000 1.140 44 T CB -0.387 68.473 68.868 -0.013 0.000 0.864 44 T HN -0.193 8.204 8.240 -0.001 -0.157 0.455 45 S N -0.191 115.515 115.700 0.010 0.000 2.447 45 S HA -0.207 4.272 4.470 0.014 0.000 0.233 45 S C 0.514 175.127 174.600 0.022 0.000 1.006 45 S CA 2.592 60.800 58.200 0.014 0.000 0.957 45 S CB -0.149 63.057 63.200 0.009 0.000 0.773 45 S HN -0.010 8.294 8.310 0.006 0.010 0.507 46 K N -1.564 118.850 120.400 0.023 0.000 2.459 46 K HA -0.048 4.287 4.320 0.025 0.000 0.193 46 K C -0.046 176.578 176.600 0.041 0.000 1.030 46 K CA -0.421 55.883 56.287 0.028 0.000 1.026 46 K CB 0.279 32.794 32.500 0.025 0.000 0.809 46 K HN -0.580 7.509 8.250 0.020 0.173 0.504 47 I N 1.362 121.963 120.570 0.052 0.000 2.662 47 I HA -0.359 3.993 4.170 0.086 -0.130 0.285 47 I C -0.568 175.605 176.117 0.093 0.000 1.161 47 I CA 0.940 62.292 61.300 0.087 0.000 1.415 47 I CB -0.323 37.743 38.000 0.109 0.000 1.385 47 I HN -0.767 7.293 8.210 0.043 0.176 0.552 48 K N 9.321 129.772 120.400 0.084 0.000 2.285 48 K HA 0.107 4.452 4.320 0.040 0.000 0.286 48 K C -1.245 175.372 176.600 0.028 0.000 1.072 48 K CA -1.306 55.011 56.287 0.049 0.000 0.913 48 K CB 0.345 32.861 32.500 0.027 0.000 1.067 48 K HN 0.652 8.838 8.250 0.086 0.115 0.479 49 V N 9.329 129.243 119.914 0.000 0.000 2.318 49 V HA 0.354 4.470 4.120 -0.294 -0.173 0.271 49 V C -0.580 175.430 176.094 -0.140 0.000 1.030 49 V CA -0.712 61.520 62.300 -0.115 0.000 0.844 49 V CB 0.313 32.139 31.823 0.004 0.000 1.015 49 V HN 0.441 8.642 8.190 0.019 0.000 0.460 50 D N 7.872 128.147 120.400 -0.208 0.000 2.198 50 D HA 0.280 4.869 4.640 -0.086 0.000 0.247 50 D C -0.922 175.295 176.300 -0.138 0.000 1.010 50 D CA -1.321 52.600 54.000 -0.130 0.000 0.880 50 D CB 3.222 43.965 40.800 -0.095 0.000 1.209 50 D HN 0.666 8.739 8.370 -0.316 0.108 0.451 51 G N 2.275 111.029 108.800 -0.076 0.000 2.655 51 G HA2 -0.290 3.653 3.960 -0.029 0.000 0.680 51 G HA3 -0.290 3.636 3.960 -0.058 0.000 0.680 51 G C -2.109 172.767 174.900 -0.040 0.000 1.302 51 G CA -0.274 44.795 45.100 -0.050 0.000 0.872 51 G HN 0.105 8.360 8.290 -0.057 0.000 0.540 52 E N -0.577 119.606 120.200 -0.029 0.000 2.321 52 E HA 0.187 4.505 4.350 -0.052 0.000 0.281 52 E C -1.474 175.028 176.600 -0.163 0.000 0.910 52 E CA -0.566 55.794 56.400 -0.067 0.000 0.770 52 E CB 2.614 32.273 29.700 -0.068 0.000 1.225 52 E HN 0.128 8.487 8.360 -0.002 0.000 0.417 53 V N 4.808 124.572 119.914 -0.249 0.000 2.384 53 V HA 0.115 3.710 4.120 -0.876 0.000 0.287 53 V C -1.262 174.465 176.094 -0.612 0.000 1.020 53 V CA -0.548 61.422 62.300 -0.551 0.000 0.850 53 V CB 1.613 33.159 31.823 -0.461 0.000 0.987 53 V HN 0.059 8.165 8.190 -0.140 0.000 0.436 54 D N 5.551 125.324 120.400 -1.044 0.000 2.177 54 D HA 0.133 4.574 4.640 -0.332 0.000 0.247 54 D C 0.235 176.329 176.300 -0.343 0.000 1.063 54 D CA -1.065 52.605 54.000 -0.550 0.000 0.867 54 D CB 2.177 42.718 40.800 -0.432 0.000 1.168 54 D HN 0.277 7.378 8.370 -2.115 0.000 0.445 55 T N 1.159 115.624 114.554 -0.149 0.000 3.129 55 T HA 0.112 4.441 4.350 -0.035 0.000 0.267 55 T C -0.058 174.640 174.700 -0.002 0.000 1.018 55 T CA -0.151 61.920 62.100 -0.048 0.000 0.903 55 T CB -0.189 68.672 68.868 -0.012 0.000 1.067 55 T HN 0.308 8.471 8.240 -0.128 0.000 0.549 56 T N -0.853 113.695 114.554 -0.010 0.000 3.023 56 T HA 0.039 4.400 4.350 0.020 0.000 0.249 56 T C 0.771 175.492 174.700 0.035 0.000 1.050 56 T CA 0.732 62.840 62.100 0.013 0.000 1.088 56 T CB 0.727 69.597 68.868 0.003 0.000 0.946 56 T HN -0.335 8.214 8.240 -0.043 -0.335 0.480 57 K N 2.119 122.553 120.400 0.056 0.000 2.270 57 K HA 0.189 4.549 4.320 0.066 0.000 0.255 57 K C -1.599 175.089 176.600 0.146 0.000 0.936 57 K CA -1.509 54.834 56.287 0.093 0.000 0.809 57 K CB 2.250 34.814 32.500 0.106 0.000 1.131 57 K HN -0.104 8.486 8.250 0.039 -0.316 0.427 58 A N 3.147 126.023 122.820 0.094 0.000 2.440 58 A HA -0.089 4.377 4.320 0.096 -0.089 0.251 58 A C -0.674 176.919 177.584 0.015 0.000 1.089 58 A CA 0.411 52.490 52.037 0.070 0.000 0.779 58 A CB 0.175 19.197 19.000 0.036 0.000 1.022 58 A HN 0.360 8.550 8.150 0.067 0.000 0.492 59 G N 1.266 110.024 108.800 -0.071 0.000 2.324 59 G HA2 -0.090 3.740 3.960 -0.216 0.000 0.293 59 G HA3 -0.090 3.630 3.960 -0.399 0.000 0.293 59 G C -3.022 171.539 174.900 -0.565 0.000 1.297 59 G CA -0.017 44.895 45.100 -0.314 0.000 0.853 59 G HN 0.182 8.359 8.290 -0.011 0.106 0.535 60 T N 2.187 116.359 114.554 -0.637 0.000 2.795 60 T HA 0.766 5.089 4.350 -0.372 -0.196 0.282 60 T C -1.022 173.244 174.700 -0.724 0.000 0.980 60 T CA 0.035 61.825 62.100 -0.517 0.000 1.012 60 T CB 1.307 70.025 68.868 -0.251 0.000 0.936 60 T HN -0.015 7.913 8.240 -0.521 0.000 0.457 61 Y N 6.505 126.756 120.300 -0.082 0.000 2.361 61 Y HA 0.231 4.744 4.550 -0.062 0.000 0.337 61 Y C -1.546 174.312 175.900 -0.070 0.000 0.965 61 Y CA -1.160 56.892 58.100 -0.081 0.000 1.091 61 Y CB 2.261 40.655 38.460 -0.109 0.000 1.182 61 Y HN 1.073 9.175 8.280 -0.114 0.109 0.450 62 V N 4.162 124.119 119.914 0.070 0.000 2.370 62 V HA 0.430 4.770 4.120 0.050 -0.190 0.279 62 V C -0.533 175.574 176.094 0.022 0.000 1.029 62 V CA -1.187 61.137 62.300 0.040 0.000 0.870 62 V CB 0.445 32.278 31.823 0.016 0.000 0.984 62 V HN 0.503 8.733 8.190 0.066 0.000 0.451 63 L N 8.421 129.657 121.223 0.021 0.000 2.325 63 L HA 0.529 4.935 4.340 -0.125 -0.142 0.279 63 L C -0.361 176.382 176.870 -0.211 0.000 1.054 63 L CA -1.262 53.512 54.840 -0.110 0.000 0.804 63 L CB 1.947 43.956 42.059 -0.083 0.000 1.200 63 L HN 0.814 9.091 8.230 0.078 0.000 0.436 64 T N 3.472 117.811 114.554 -0.358 0.000 2.797 64 T HA 0.460 4.862 4.350 -0.105 -0.115 0.279 64 T C -1.148 173.272 174.700 -0.467 0.000 0.991 64 T CA -0.537 61.406 62.100 -0.263 0.000 0.979 64 T CB 1.639 70.438 68.868 -0.116 0.000 0.943 64 T HN 0.710 8.629 8.240 -0.352 0.110 0.444 65 Y N 5.920 126.239 120.300 0.032 0.000 2.332 65 Y HA 0.640 5.470 4.550 0.027 -0.265 0.326 65 Y C -0.713 175.200 175.900 0.022 0.000 0.978 65 Y CA -1.987 56.130 58.100 0.027 0.000 1.205 65 Y CB 2.279 40.756 38.460 0.027 0.000 1.131 65 Y HN 1.123 9.484 8.280 0.135 0.000 0.462 66 T N 6.785 121.416 114.554 0.128 0.000 2.812 66 T HA 0.493 5.035 4.350 0.089 -0.140 0.282 66 T C -2.085 172.661 174.700 0.077 0.000 0.990 66 T CA -0.453 61.698 62.100 0.085 0.000 0.960 66 T CB 2.258 71.154 68.868 0.047 0.000 0.948 66 T HN 0.549 8.851 8.240 0.103 0.000 0.438 67 V N 7.298 127.253 119.914 0.068 0.000 2.656 67 V HA 0.458 4.609 4.120 0.052 0.000 0.307 67 V C -2.428 173.695 176.094 0.048 0.000 1.051 67 V CA -2.822 59.511 62.300 0.055 0.000 0.893 67 V CB 4.156 36.009 31.823 0.051 0.000 0.999 67 V HN 0.706 8.936 8.190 0.067 0.000 0.426 68 T N 8.643 123.222 114.554 0.042 0.000 2.807 68 T HA 0.333 4.834 4.350 0.052 -0.120 0.279 68 T C -1.775 172.950 174.700 0.041 0.000 0.993 68 T CA -0.680 61.445 62.100 0.042 0.000 0.970 68 T CB 2.362 71.248 68.868 0.031 0.000 0.950 68 T HN 0.226 8.488 8.240 0.038 0.000 0.441 69 D N 4.294 124.728 120.400 0.056 0.000 2.304 69 D HA 0.155 4.822 4.640 0.044 0.000 0.247 69 D C 1.320 177.637 176.300 0.028 0.000 1.089 69 D CA -1.179 52.854 54.000 0.054 0.000 0.910 69 D CB 2.491 43.352 40.800 0.101 0.000 1.199 69 D HN 0.396 8.703 8.370 0.074 0.107 0.426 70 S N 3.758 119.470 115.700 0.020 0.000 2.447 70 S HA -0.137 4.334 4.470 0.002 0.000 0.233 70 S C 0.606 175.199 174.600 -0.011 0.000 1.006 70 S CA 2.385 60.588 58.200 0.005 0.000 0.957 70 S CB 0.129 63.334 63.200 0.007 0.000 0.773 70 S HN 0.402 8.728 8.310 0.026 0.000 0.507 71 K N -1.107 119.287 120.400 -0.010 0.000 2.487 71 K HA -0.020 4.273 4.320 -0.045 0.000 0.192 71 K C 0.330 176.838 176.600 -0.152 0.000 1.027 71 K CA -0.817 55.439 56.287 -0.051 0.000 1.054 71 K CB 0.166 32.663 32.500 -0.006 0.000 0.824 71 K HN -0.729 7.765 8.250 0.018 -0.234 0.510 72 G N -2.602 106.127 108.800 -0.119 0.000 2.201 72 G HA2 -0.322 3.591 3.960 -0.078 0.000 0.212 72 G HA3 -0.322 3.521 3.960 -0.196 0.000 0.212 72 G C -1.243 173.569 174.900 -0.148 0.000 0.994 72 G CA -0.060 44.951 45.100 -0.148 0.000 0.644 72 G HN -0.379 7.697 8.290 -0.050 0.183 0.508 73 H N 1.244 120.317 119.070 0.007 0.000 2.742 73 H HA 0.036 4.597 4.556 0.007 0.000 0.302 73 H C -1.953 173.381 175.328 0.010 0.000 1.069 73 H CA 0.221 56.273 56.048 0.007 0.000 1.446 73 H CB 0.472 30.238 29.762 0.007 0.000 1.462 73 H HN -0.173 8.014 8.280 -0.065 0.053 0.499 74 E N 5.953 126.231 120.200 0.130 0.000 2.210 74 E HA 0.607 5.141 4.350 0.074 -0.140 0.266 74 E C -1.446 175.194 176.600 0.067 0.000 0.883 74 E CA -1.808 54.639 56.400 0.078 0.000 0.761 74 E CB 2.859 32.589 29.700 0.051 0.000 1.156 74 E HN 0.276 8.719 8.360 0.137 0.000 0.412 75 V N 0.818 120.765 119.914 0.055 0.000 2.876 75 V HA 0.613 4.758 4.120 0.043 0.000 0.312 75 V C -2.117 174.008 176.094 0.051 0.000 1.085 75 V CA -2.120 60.207 62.300 0.045 0.000 0.945 75 V CB 3.099 34.942 31.823 0.033 0.000 1.017 75 V HN 0.677 8.900 8.190 0.056 0.000 0.428 76 T N 3.713 118.298 114.554 0.051 0.000 2.916 76 T HA 0.692 5.263 4.350 0.084 -0.170 0.305 76 T C -1.567 173.176 174.700 0.072 0.000 1.119 76 T CA -1.913 60.227 62.100 0.067 0.000 1.008 76 T CB 1.559 70.460 68.868 0.054 0.000 1.129 76 T HN -0.020 8.246 8.240 0.044 0.000 0.480 77 A N 5.665 128.551 122.820 0.110 0.000 2.594 77 A HA 0.533 4.902 4.320 0.082 0.000 0.291 77 A C -2.569 175.123 177.584 0.179 0.000 1.105 77 A CA -0.815 51.292 52.037 0.116 0.000 0.694 77 A CB 3.763 22.820 19.000 0.096 0.000 1.291 77 A HN 0.829 9.066 8.150 0.145 0.000 0.410 78 K N -0.574 119.917 120.400 0.152 0.000 2.350 78 K HA 0.709 5.293 4.320 0.206 -0.141 0.241 78 K C -1.571 175.149 176.600 0.200 0.000 0.994 78 K CA -1.489 54.898 56.287 0.168 0.000 0.839 78 K CB 3.997 36.546 32.500 0.081 0.000 1.244 78 K HN 0.190 8.506 8.250 0.111 0.000 0.443 79 Q N 1.699 121.641 119.800 0.237 0.000 2.310 79 Q HA 0.459 5.028 4.340 0.168 -0.128 0.270 79 Q C -1.431 174.657 176.000 0.148 0.000 1.025 79 Q CA -1.315 54.625 55.803 0.227 0.000 0.772 79 Q CB 3.834 32.803 28.738 0.386 0.000 1.253 79 Q HN 0.758 9.050 8.270 0.212 0.104 0.450 80 T N 9.812 124.423 114.554 0.095 0.000 2.794 80 T HA 0.131 4.506 4.350 0.041 0.000 0.304 80 T C -0.897 173.823 174.700 0.033 0.000 0.973 80 T CA 0.931 63.059 62.100 0.048 0.000 0.972 80 T CB -0.298 68.583 68.868 0.021 0.000 0.952 80 T HN 0.597 8.766 8.240 0.090 0.125 0.509 81 V N 9.500 129.423 119.914 0.014 0.000 2.439 81 V HA 0.214 4.514 4.120 -0.022 -0.193 0.282 81 V C -0.974 175.096 176.094 -0.040 0.000 1.039 81 V CA -0.925 61.352 62.300 -0.039 0.000 0.913 81 V CB 1.261 32.966 31.823 -0.196 0.000 0.983 81 V HN 0.818 9.025 8.190 0.028 0.000 0.460 82 T N 9.516 124.038 114.554 -0.054 0.000 2.833 82 T HA 0.415 4.860 4.350 -0.102 -0.156 0.297 82 T C -0.797 173.870 174.700 -0.056 0.000 1.015 82 T CA -0.504 61.554 62.100 -0.070 0.000 0.963 82 T CB 0.548 69.372 68.868 -0.073 0.000 0.955 82 T HN 0.764 8.865 8.240 -0.051 0.109 0.449 83 V N 8.336 128.248 119.914 -0.003 0.000 2.465 83 V HA 0.475 4.803 4.120 -0.036 -0.230 0.279 83 V C -0.909 175.187 176.094 0.003 0.000 1.045 83 V CA -0.813 61.499 62.300 0.020 0.000 0.938 83 V CB 0.866 32.775 31.823 0.143 0.000 0.986 83 V HN 1.039 9.236 8.190 0.013 0.000 0.467 84 K N 6.172 126.566 120.400 -0.011 0.000 2.400 84 K HA 0.416 4.753 4.320 0.028 0.000 0.246 84 K C -1.845 174.830 176.600 0.125 0.000 0.995 84 K CA -2.108 54.200 56.287 0.035 0.000 0.840 84 K CB 2.973 35.480 32.500 0.011 0.000 1.293 84 K HN 0.495 8.711 8.250 -0.056 0.000 0.445 85 V N 0.629 120.610 119.914 0.111 0.000 2.732 85 V HA -0.062 4.119 4.120 0.102 0.000 0.297 85 V C 0.236 176.405 176.094 0.124 0.000 1.060 85 V CA -0.197 62.165 62.300 0.104 0.000 1.038 85 V CB 1.490 33.348 31.823 0.058 0.000 1.003 85 V HN 0.155 8.393 8.190 0.080 0.000 0.481 86 R N 1.166 121.702 120.500 0.060 0.000 2.317 86 R HA -0.023 4.264 4.340 -0.089 0.000 0.208 86 R C -0.582 175.698 176.300 -0.033 0.000 0.914 86 R CA 0.414 56.488 56.100 -0.043 0.000 1.060 86 R CB 0.111 30.349 30.300 -0.104 0.000 1.015 86 R HN 0.171 8.474 8.270 0.055 0.000 0.498 87 E N -0.548 119.653 120.200 0.001 0.000 2.460 87 E HA 0.104 4.448 4.350 -0.009 0.000 0.277 87 E C -1.764 174.842 176.600 0.009 0.000 1.010 87 E CA -1.510 54.889 56.400 -0.001 0.000 0.838 87 E CB 2.401 32.100 29.700 -0.003 0.000 1.448 87 E HN -0.568 7.727 8.360 0.019 0.077 0.462 88 E N 1.581 121.785 120.200 0.006 0.000 1.996 88 E HA 0.152 4.509 4.350 0.012 0.000 0.280 88 E C -0.430 176.175 176.600 0.008 0.000 1.092 88 E CA -0.289 56.116 56.400 0.008 0.000 0.862 88 E CB -0.649 29.055 29.700 0.006 0.000 1.066 88 E HN 0.274 8.636 8.360 0.002 0.000 0.396 89 V N 0.936 120.857 119.914 0.011 0.000 2.284 89 V HA 0.404 4.529 4.120 0.007 0.000 0.274 89 V C -0.588 175.511 176.094 0.008 0.000 1.023 89 V CA -0.628 61.677 62.300 0.009 0.000 0.808 89 V CB 0.302 32.132 31.823 0.012 0.000 1.035 89 V HN 0.057 8.255 8.190 0.014 0.000 0.445 90 K N 8.127 128.530 120.400 0.006 0.000 2.149 90 K HA -0.005 4.318 4.320 0.005 0.000 0.245 90 K C -0.756 175.846 176.600 0.004 0.000 1.024 90 K CA -0.376 55.914 56.287 0.005 0.000 0.899 90 K CB 0.522 33.025 32.500 0.004 0.000 1.038 90 K HN 0.379 8.632 8.250 0.006 0.000 0.496 91 N N 0.158 118.859 118.700 0.003 0.000 2.443 91 N HA 0.012 4.753 4.740 0.003 0.000 0.269 91 N C -1.089 174.422 175.510 0.001 0.000 0.985 91 N CA -0.529 52.522 53.050 0.002 0.000 0.921 91 N CB 0.768 39.256 38.487 0.001 0.000 1.195 91 N HN 0.138 8.519 8.380 0.002 0.000 0.492 92 D N 4.573 124.974 120.400 0.001 0.000 3.071 92 D HA 0.019 4.659 4.640 0.000 0.000 0.259 92 D C -1.012 175.288 176.300 0.000 0.000 1.331 92 D CA -0.104 53.896 54.000 0.001 0.000 0.861 92 D CB -0.193 40.608 40.800 0.001 0.000 1.059 92 D HN 0.292 8.663 8.370 0.002 0.000 0.486 93 K N -0.586 119.814 120.400 -0.000 0.000 6.402 93 K HA -0.190 4.129 4.320 -0.001 0.000 0.650 93 K C -2.281 174.319 176.600 -0.000 0.000 1.670 93 K CA -0.440 55.847 56.287 -0.001 0.000 1.619 93 K CB -1.127 31.373 32.500 -0.001 0.000 1.825 93 K HN -0.359 7.812 8.250 -0.000 0.079 0.338 94 P HA -0.022 4.398 4.420 0.001 0.000 0.258 94 P C -0.486 176.814 177.300 -0.000 0.000 1.214 94 P CA 0.225 63.325 63.100 0.000 0.000 0.872 94 P CB -0.461 31.239 31.700 0.000 0.000 0.890 95 I N -2.045 118.525 120.570 0.000 0.000 3.444 95 I HA -0.046 4.124 4.170 -0.000 0.000 0.287 95 I C -0.307 175.810 176.117 0.000 0.000 1.302 95 I CA -0.079 61.221 61.300 0.000 0.000 1.368 95 I CB 0.052 38.053 38.000 0.000 0.000 1.048 95 I HN -0.215 7.995 8.210 0.001 0.000 0.487 96 L N 1.852 123.076 121.223 0.001 0.000 2.433 96 L HA 0.093 4.434 4.340 0.001 0.000 0.284 96 L C -0.427 176.443 176.870 0.001 0.000 1.120 96 L CA 0.055 54.895 54.840 0.001 0.000 0.879 96 L CB -0.279 41.781 42.059 0.002 0.000 1.232 96 L HN -0.565 7.581 8.230 0.001 0.085 0.454 97 E N 0.000 120.200 120.200 0.000 0.000 2.725 97 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 97 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 97 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 97 E HN 0.000 8.360 8.360 0.000 0.000 0.440