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 1fox_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTFITKTPPA AVLLKKAAGI ESGSGEPNRN KVATIKRDKV REIAELKMPD DATA SEQUENCE LNAASIEAAM RMIEGTARSM GIVVED 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 4.494 4.480 0.024 0.000 0.000 1 M C 0.000 176.352 176.300 0.087 0.000 0.000 1 M CA 0.000 55.320 55.300 0.033 0.000 0.000 1 M CB 0.000 32.617 32.600 0.028 0.000 0.000 2 T N -0.359 114.254 114.554 0.098 0.000 3.228 2 T HA 0.363 4.813 4.350 0.167 0.000 0.278 2 T C -0.551 174.317 174.700 0.280 0.000 1.014 2 T CA -0.295 61.898 62.100 0.155 0.000 0.904 2 T CB 0.260 69.182 68.868 0.091 0.000 1.110 2 T HN -0.052 8.225 8.240 0.063 0.000 0.541 3 F N -0.944 119.006 119.950 -0.000 0.000 2.183 3 F HA -0.406 4.121 4.527 -0.000 0.000 0.318 3 F C -1.172 174.628 175.800 -0.000 0.000 0.131 3 F CA 0.280 58.280 58.000 -0.000 0.000 0.912 3 F CB 0.177 39.177 39.000 -0.000 0.000 4.135 3 F HN -0.567 7.754 8.300 0.148 0.068 0.137 4 I N 0.404 121.094 120.570 0.201 0.000 2.664 4 I HA 0.181 4.387 4.170 0.060 0.000 0.308 4 I C -1.113 175.074 176.117 0.118 0.000 0.984 4 I CA -0.231 61.131 61.300 0.102 0.000 1.213 4 I CB 0.577 38.611 38.000 0.057 0.000 1.379 4 I HN -0.072 8.333 8.210 0.326 0.000 0.501 5 T N 4.020 118.616 114.554 0.070 0.000 3.209 5 T HA 0.221 4.608 4.350 0.062 0.000 0.366 5 T C -1.243 173.479 174.700 0.037 0.000 1.293 5 T CA -0.865 61.268 62.100 0.055 0.000 1.417 5 T CB -0.194 68.701 68.868 0.045 0.000 1.013 5 T HN -0.067 8.204 8.240 0.052 0.000 0.572 6 K N 6.007 126.429 120.400 0.037 0.000 2.156 6 K HA 0.169 4.502 4.320 0.021 0.000 0.271 6 K C -0.588 176.024 176.600 0.021 0.000 0.995 6 K CA -0.100 56.202 56.287 0.025 0.000 0.890 6 K CB 0.972 33.487 32.500 0.025 0.000 1.073 6 K HN 0.053 8.331 8.250 0.046 0.000 0.454 7 T N 3.921 118.484 114.554 0.016 0.000 2.933 7 T HA 0.379 4.736 4.350 0.013 0.000 0.305 7 T C -2.106 172.600 174.700 0.010 0.000 1.092 7 T CA -2.866 59.242 62.100 0.012 0.000 1.008 7 T CB 0.849 69.723 68.868 0.011 0.000 1.102 7 T HN -0.042 8.207 8.240 0.014 0.000 0.469 8 P HA 0.325 4.749 4.420 0.007 0.000 0.277 8 P C -2.385 174.919 177.300 0.006 0.000 1.271 8 P CA -1.086 62.018 63.100 0.007 0.000 0.795 8 P CB -0.695 31.009 31.700 0.006 0.000 1.101 9 P HA 0.152 4.575 4.420 0.004 0.000 0.276 9 P C -0.104 177.198 177.300 0.003 0.000 1.252 9 P CA -1.137 61.966 63.100 0.004 0.000 0.802 9 P CB 1.479 33.181 31.700 0.003 0.000 1.035 10 A N -0.403 122.419 122.820 0.003 0.000 2.123 10 A HA -0.102 4.219 4.320 0.003 0.000 0.214 10 A C 1.253 178.838 177.584 0.002 0.000 1.152 10 A CA 2.042 54.081 52.037 0.002 0.000 0.728 10 A CB -0.369 18.632 19.000 0.002 0.000 0.814 10 A HN 0.389 8.541 8.150 0.003 0.000 0.464 11 A N -3.608 119.213 122.820 0.002 0.000 2.235 11 A HA -0.035 4.286 4.320 0.002 0.000 0.208 11 A C -0.265 177.320 177.584 0.002 0.000 1.172 11 A CA 1.682 53.721 52.037 0.002 0.000 0.786 11 A CB -0.812 18.189 19.000 0.002 0.000 0.804 11 A HN 0.266 8.376 8.150 0.002 0.042 0.479 12 V N -2.076 117.839 119.914 0.002 0.000 3.048 12 V HA -0.067 4.054 4.120 0.002 0.000 0.241 12 V C 0.842 176.938 176.094 0.002 0.000 1.129 12 V CA 2.039 64.341 62.300 0.002 0.000 1.128 12 V CB 0.748 32.573 31.823 0.003 0.000 0.849 12 V HN -0.799 7.305 8.190 0.002 0.088 0.475 13 L N -0.662 120.563 121.223 0.002 0.000 2.162 13 L HA -0.185 4.156 4.340 0.002 0.000 0.205 13 L C 1.562 178.433 176.870 0.001 0.000 1.086 13 L CA 2.448 57.289 54.840 0.002 0.000 0.778 13 L CB -0.160 41.900 42.059 0.002 0.000 0.928 13 L HN -0.898 7.333 8.230 0.002 0.000 0.446 14 L N -1.323 119.901 121.223 0.001 0.000 1.952 14 L HA -0.639 3.702 4.340 0.001 0.000 0.231 14 L C 1.903 178.774 176.870 0.001 0.000 1.088 14 L CA 3.840 58.680 54.840 0.001 0.000 0.802 14 L CB -0.681 41.379 42.059 0.001 0.000 0.903 14 L HN -0.333 7.898 8.230 0.002 0.000 0.439 15 K N -2.853 117.548 120.400 0.001 0.000 2.107 15 K HA -0.464 3.857 4.320 0.001 0.000 0.211 15 K C 2.189 178.790 176.600 0.001 0.000 1.049 15 K CA 3.101 59.389 56.287 0.001 0.000 0.927 15 K CB -0.604 31.897 32.500 0.001 0.000 0.714 15 K HN -0.027 8.223 8.250 0.001 0.000 0.452 16 K N -1.831 118.570 120.400 0.001 0.000 2.034 16 K HA -0.434 3.886 4.320 0.001 0.000 0.214 16 K C 2.215 178.815 176.600 0.001 0.000 1.051 16 K CA 3.101 59.388 56.287 0.001 0.000 0.931 16 K CB -0.191 32.310 32.500 0.001 0.000 0.715 16 K HN -0.655 7.528 8.250 0.001 0.067 0.446 17 A N -2.832 119.988 122.820 0.001 0.000 1.903 17 A HA -0.233 4.087 4.320 0.000 0.000 0.219 17 A C 1.716 179.300 177.584 0.000 0.000 1.191 17 A CA 2.517 54.554 52.037 0.000 0.000 0.638 17 A CB -0.522 18.478 19.000 0.000 0.000 0.823 17 A HN -0.451 7.699 8.150 0.001 0.000 0.451 18 A N -2.078 120.742 122.820 0.000 0.000 1.821 18 A HA -0.261 4.059 4.320 0.000 0.000 0.215 18 A C 0.633 178.217 177.584 0.000 0.000 1.216 18 A CA 1.372 53.409 52.037 0.000 0.000 0.615 18 A CB 0.918 19.918 19.000 0.000 0.000 0.862 18 A HN -0.752 7.328 8.150 0.000 0.070 0.450 19 G N -3.772 105.029 108.800 0.000 0.000 2.321 19 G HA2 -0.211 3.749 3.960 0.001 0.000 0.177 19 G HA3 -0.211 3.749 3.960 0.000 0.000 0.177 19 G C -1.091 173.809 174.900 0.000 0.000 1.072 19 G CA -0.585 44.516 45.100 0.000 0.000 0.768 19 G HN -0.338 7.952 8.290 0.001 0.000 0.481 20 I N 1.196 121.766 120.570 0.001 0.000 2.269 20 I HA 0.015 4.186 4.170 0.001 0.000 0.293 20 I C -1.112 175.005 176.117 0.001 0.000 1.106 20 I CA 0.422 61.722 61.300 0.001 0.000 1.248 20 I CB -1.500 36.500 38.000 0.001 0.000 1.444 20 I HN -0.381 7.830 8.210 0.001 0.000 0.497 21 E N 6.544 126.744 120.200 0.001 0.000 2.307 21 E HA 0.175 4.525 4.350 0.001 0.000 0.192 21 E C -0.012 176.589 176.600 0.001 0.000 0.967 21 E CA -0.151 56.250 56.400 0.001 0.000 1.042 21 E CB 0.790 30.490 29.700 0.001 0.000 1.126 21 E HN 0.333 8.693 8.360 0.001 0.000 0.484 22 S N -0.582 115.119 115.700 0.001 0.000 2.535 22 S HA 0.134 4.604 4.470 0.001 0.000 0.272 22 S C -0.725 173.875 174.600 0.000 0.000 1.149 22 S CA 0.009 58.209 58.200 0.001 0.000 0.888 22 S CB 1.279 64.479 63.200 0.001 0.000 1.110 22 S HN -0.294 8.016 8.310 0.001 0.000 0.463 23 G N 1.648 110.449 108.800 0.000 0.000 2.732 23 G HA2 0.386 4.346 3.960 0.000 0.000 0.295 23 G HA3 0.386 4.346 3.960 0.000 0.000 0.295 23 G C -0.083 174.817 174.900 0.000 0.000 1.456 23 G CA 0.075 45.175 45.100 0.000 0.000 1.050 23 G HN -0.043 8.247 8.290 0.000 0.000 0.525 24 S N 2.496 118.196 115.700 0.000 0.000 2.469 24 S HA -0.242 4.228 4.470 0.000 0.000 0.238 24 S C 0.900 175.500 174.600 0.000 0.000 0.998 24 S CA 0.883 59.083 58.200 0.000 0.000 0.957 24 S CB 0.232 63.432 63.200 0.000 0.000 0.764 24 S HN 0.386 8.696 8.310 0.000 0.000 0.514 25 G N 1.471 110.271 108.800 0.000 0.000 3.432 25 G HA2 -0.101 3.859 3.960 0.000 0.000 0.188 25 G HA3 -0.101 3.859 3.960 0.000 0.000 0.188 25 G C -1.037 173.864 174.900 0.000 0.000 2.301 25 G CA -0.297 44.803 45.100 0.000 0.000 1.337 25 G HN -0.343 7.884 8.290 0.000 0.064 0.406 26 E N 1.713 121.913 120.200 0.000 0.000 2.829 26 E HA 0.380 4.730 4.350 0.000 0.000 0.350 26 E C -2.445 174.155 176.600 0.000 0.000 1.119 26 E CA -1.313 55.087 56.400 0.000 0.000 0.764 26 E CB 1.951 31.651 29.700 0.000 0.000 1.576 26 E HN 0.287 8.647 8.360 0.000 0.000 0.379 27 P HA 0.171 4.591 4.420 0.000 0.000 0.329 27 P C -1.150 176.150 177.300 0.000 0.000 1.319 27 P CA -0.766 62.334 63.100 0.000 0.000 0.742 27 P CB 0.935 32.635 31.700 0.000 0.000 1.564 28 N N 0.514 119.214 118.700 0.000 0.000 2.452 28 N HA -0.207 4.533 4.740 0.000 0.000 0.266 28 N C -0.168 175.342 175.510 0.000 0.000 1.175 28 N CA 0.842 53.892 53.050 0.000 0.000 0.945 28 N CB 0.035 38.522 38.487 0.000 0.000 1.063 28 N HN 0.005 8.385 8.380 0.000 0.000 0.472 29 R N 1.167 121.667 120.500 0.000 0.000 2.127 29 R HA -0.323 4.017 4.340 0.000 0.000 0.352 29 R C -2.181 174.119 176.300 0.000 0.000 1.151 29 R CA 0.459 56.559 56.100 0.000 0.000 0.994 29 R CB -0.379 29.921 30.300 -0.000 0.000 2.901 29 R HN 0.308 8.578 8.270 0.000 0.000 0.493 30 N N 0.607 119.307 118.700 0.000 0.000 2.284 30 N HA 0.094 4.835 4.740 0.000 0.000 0.300 30 N C -0.598 174.912 175.510 0.000 0.000 1.047 30 N CA -0.490 52.560 53.050 0.000 0.000 0.821 30 N CB 2.325 40.812 38.487 0.000 0.000 1.337 30 N HN -0.037 8.343 8.380 0.000 0.000 0.482 31 K N 2.822 123.222 120.400 0.000 0.000 2.207 31 K HA 0.178 4.498 4.320 0.000 0.000 0.255 31 K C -0.743 175.857 176.600 0.000 0.000 0.941 31 K CA -0.684 55.603 56.287 0.000 0.000 0.825 31 K CB 1.067 33.567 32.500 0.000 0.000 1.119 31 K HN 0.127 8.378 8.250 0.000 0.000 0.430 32 V N 1.941 121.855 119.914 0.000 0.000 3.319 32 V HA 0.017 4.138 4.120 0.000 0.000 0.303 32 V C 0.144 176.238 176.094 0.000 0.000 1.094 32 V CA -0.597 61.703 62.300 0.000 0.000 1.106 32 V CB 1.349 33.172 31.823 0.000 0.000 1.099 32 V HN 0.331 8.522 8.190 0.000 0.000 0.476 33 A N 5.370 128.190 122.820 0.000 0.000 2.805 33 A HA 0.085 4.405 4.320 0.000 0.000 0.301 33 A C -1.460 176.124 177.584 0.000 0.000 1.557 33 A CA -0.169 51.868 52.037 0.000 0.000 1.254 33 A CB -0.939 18.061 19.000 0.000 0.000 1.114 33 A HN 0.472 8.622 8.150 0.000 0.000 0.553 34 T N 2.218 116.772 114.554 0.000 0.000 2.779 34 T HA 0.249 4.599 4.350 0.000 0.000 0.280 34 T C -1.166 173.534 174.700 0.000 0.000 0.987 34 T CA -1.492 60.608 62.100 0.000 0.000 0.966 34 T CB 1.457 70.326 68.868 0.000 0.000 0.933 34 T HN -0.385 7.855 8.240 0.000 0.000 0.442 35 I N 7.120 127.690 120.570 0.000 0.000 2.390 35 I HA 0.060 4.230 4.170 0.000 0.000 0.283 35 I C -0.438 175.679 176.117 0.000 0.000 1.016 35 I CA -1.080 60.220 61.300 0.000 0.000 1.151 35 I CB 1.239 39.239 38.000 0.000 0.000 1.293 35 I HN -0.003 8.207 8.210 0.000 0.000 0.458 36 K N 7.129 127.529 120.400 -0.000 0.000 2.443 36 K HA -0.251 4.150 4.320 -0.000 -0.081 0.268 36 K C 0.611 177.211 176.600 -0.000 0.000 0.971 36 K CA 1.776 58.063 56.287 -0.000 0.000 0.902 36 K CB 0.315 32.815 32.500 -0.000 0.000 0.950 36 K HN 0.469 8.719 8.250 -0.000 0.000 0.525 37 R N -0.837 119.662 120.500 -0.000 0.000 2.127 37 R HA -0.154 4.186 4.340 0.000 0.000 0.217 37 R C 1.913 178.213 176.300 -0.000 0.000 1.074 37 R CA 2.934 59.034 56.100 -0.000 0.000 0.991 37 R CB -0.200 30.100 30.300 0.000 0.000 0.895 37 R HN 0.070 8.340 8.270 -0.000 0.000 0.450 38 D N -3.469 116.931 120.400 -0.000 0.000 2.264 38 D HA -0.195 4.445 4.640 -0.000 0.000 0.208 38 D C 1.077 177.377 176.300 -0.000 0.000 0.966 38 D CA 2.665 56.665 54.000 -0.000 0.000 0.864 38 D CB -0.729 40.071 40.800 -0.001 0.000 0.933 38 D HN 0.349 8.719 8.370 -0.000 0.000 0.499 39 K N -1.911 118.489 120.400 -0.000 0.000 2.102 39 K HA 0.011 4.331 4.320 -0.001 0.000 0.206 39 K C 1.620 178.219 176.600 -0.000 0.000 1.031 39 K CA 2.397 58.684 56.287 -0.000 0.000 0.962 39 K CB 0.615 33.115 32.500 -0.000 0.000 0.811 39 K HN -0.868 7.231 8.250 -0.000 0.150 0.453 40 V N 0.590 120.504 119.914 0.000 0.000 2.282 40 V HA -0.523 3.597 4.120 0.000 0.000 0.249 40 V C 1.355 177.449 176.094 0.000 0.000 1.057 40 V CA 4.029 66.330 62.300 0.000 0.000 1.032 40 V CB 0.094 31.918 31.823 0.000 0.000 0.645 40 V HN -0.421 7.769 8.190 -0.000 0.000 0.447 41 R N -1.711 118.789 120.500 0.000 0.000 2.120 41 R HA -0.465 3.875 4.340 0.000 0.000 0.234 41 R C 1.641 177.941 176.300 -0.000 0.000 1.123 41 R CA 3.837 59.937 56.100 0.000 0.000 0.975 41 R CB -0.256 30.044 30.300 0.000 0.000 0.866 41 R HN -0.433 7.840 8.270 0.000 -0.003 0.446 42 E N -0.452 119.747 120.200 -0.000 0.000 2.070 42 E HA -0.315 4.034 4.350 -0.001 0.000 0.197 42 E C 2.501 179.101 176.600 -0.000 0.000 1.004 42 E CA 3.381 59.780 56.400 -0.001 0.000 0.805 42 E CB -0.512 29.188 29.700 -0.001 0.000 0.744 42 E HN -0.521 7.711 8.360 -0.000 0.128 0.451 43 I N -1.106 119.464 120.570 -0.000 0.000 2.179 43 I HA -0.484 3.686 4.170 -0.000 0.000 0.242 43 I C 1.724 177.841 176.117 0.001 0.000 1.088 43 I CA 3.825 65.125 61.300 0.000 0.000 1.357 43 I CB -0.299 37.702 38.000 0.000 0.000 1.051 43 I HN -0.483 7.727 8.210 -0.000 0.000 0.409 44 A N -1.649 121.171 122.820 0.001 0.000 2.076 44 A HA -0.441 3.879 4.320 0.001 0.000 0.220 44 A C 1.261 178.846 177.584 0.001 0.000 1.160 44 A CA 2.859 54.897 52.037 0.001 0.000 0.653 44 A CB -0.909 18.092 19.000 0.001 0.000 0.801 44 A HN -0.437 7.713 8.150 0.001 0.000 0.455 45 E N -1.744 118.457 120.200 0.000 0.000 2.072 45 E HA -0.237 4.113 4.350 0.000 0.000 0.190 45 E C 2.718 179.318 176.600 -0.000 0.000 0.982 45 E CA 2.611 59.011 56.400 0.000 0.000 0.803 45 E CB 0.044 29.744 29.700 -0.001 0.000 0.755 45 E HN -0.569 7.619 8.360 0.000 0.171 0.453 46 L N -1.075 120.148 121.223 -0.000 0.000 2.131 46 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 46 L C 1.208 178.079 176.870 0.001 0.000 1.092 46 L CA 2.554 57.394 54.840 -0.001 0.000 0.759 46 L CB -0.071 41.988 42.059 -0.001 0.000 0.903 46 L HN -0.598 7.552 8.230 -0.000 0.080 0.435 47 K N -4.917 115.484 120.400 0.001 0.000 2.814 47 K HA 0.261 4.767 4.320 0.003 -0.184 0.213 47 K C 0.537 177.138 176.600 0.003 0.000 1.113 47 K CA -1.742 54.547 56.287 0.003 0.000 1.145 47 K CB -1.289 31.213 32.500 0.003 0.000 0.948 47 K HN -0.460 7.680 8.250 0.001 0.111 0.464 48 M N 1.449 121.051 119.600 0.002 0.000 2.134 48 M HA 0.067 4.548 4.480 0.002 0.000 0.262 48 M C -1.907 174.395 176.300 0.003 0.000 1.076 48 M CA 5.474 60.776 55.300 0.002 0.000 1.143 48 M CB -0.957 31.644 32.600 0.002 0.000 1.346 48 M HN -0.601 7.615 8.290 0.002 0.075 0.421 49 P HA 0.050 4.473 4.420 0.005 0.000 0.255 49 P C -1.380 175.924 177.300 0.007 0.000 1.301 49 P CA 0.269 63.372 63.100 0.005 0.000 0.817 49 P CB -1.020 30.683 31.700 0.005 0.000 1.259 50 D N -2.195 118.208 120.400 0.006 0.000 2.469 50 D HA 0.101 4.746 4.640 0.009 0.000 0.215 50 D C -0.456 175.848 176.300 0.007 0.000 1.154 50 D CA 0.301 54.306 54.000 0.008 0.000 0.832 50 D CB 1.242 42.047 40.800 0.008 0.000 1.008 50 D HN -0.617 7.542 8.370 0.005 0.214 0.506 51 L N -3.282 117.944 121.223 0.006 0.000 3.429 51 L HA 0.296 4.639 4.340 0.005 0.000 0.311 51 L C -1.281 175.591 176.870 0.004 0.000 1.274 51 L CA -0.390 54.453 54.840 0.005 0.000 1.037 51 L CB 0.455 42.517 42.059 0.004 0.000 1.433 51 L HN -0.932 7.242 8.230 0.005 0.060 0.614 52 N N -3.252 115.451 118.700 0.005 0.000 2.725 52 N HA -0.397 4.346 4.740 0.005 0.000 0.249 52 N C -1.055 174.457 175.510 0.004 0.000 1.103 52 N CA 0.651 53.704 53.050 0.004 0.000 0.707 52 N CB -1.592 36.898 38.487 0.004 0.000 1.043 52 N HN 0.001 8.385 8.380 0.006 0.000 0.553 53 A N -1.704 121.118 122.820 0.003 0.000 2.366 53 A HA 0.146 4.467 4.320 0.003 0.000 0.272 53 A C -0.916 176.670 177.584 0.003 0.000 1.135 53 A CA 0.066 52.104 52.037 0.003 0.000 0.804 53 A CB 0.891 19.892 19.000 0.003 0.000 1.064 53 A HN -0.798 7.332 8.150 0.004 0.021 0.499 54 A N 1.653 124.474 122.820 0.002 0.000 2.169 54 A HA 0.020 4.341 4.320 0.002 0.000 0.212 54 A C -1.210 176.375 177.584 0.002 0.000 1.153 54 A CA 1.269 53.307 52.037 0.002 0.000 0.756 54 A CB 0.179 19.180 19.000 0.002 0.000 0.813 54 A HN 0.710 8.861 8.150 0.002 0.000 0.471 55 S N -6.669 109.032 115.700 0.002 0.000 2.669 55 S HA -0.005 4.466 4.470 0.001 0.000 0.266 55 S C -0.776 173.825 174.600 0.001 0.000 1.149 55 S CA -1.109 57.092 58.200 0.001 0.000 0.842 55 S CB 1.260 64.460 63.200 0.001 0.000 1.160 55 S HN -0.809 7.448 8.310 0.002 0.054 0.487 56 I N 0.813 121.384 120.570 0.001 0.000 2.202 56 I HA -0.364 3.806 4.170 0.001 0.000 0.242 56 I C 1.481 177.599 176.117 0.001 0.000 1.091 56 I CA 2.371 63.671 61.300 0.001 0.000 1.368 56 I CB -0.473 37.528 38.000 0.001 0.000 1.058 56 I HN 0.323 8.534 8.210 0.001 0.000 0.410 57 E N -1.671 118.530 120.200 0.001 0.000 2.233 57 E HA -0.383 3.968 4.350 0.001 0.000 0.199 57 E C -0.037 176.563 176.600 0.001 0.000 1.004 57 E CA 2.791 59.192 56.400 0.001 0.000 0.819 57 E CB -0.955 28.746 29.700 0.001 0.000 0.738 57 E HN 0.220 8.580 8.360 0.001 0.000 0.478 58 A N -2.656 120.165 122.820 0.001 0.000 1.943 58 A HA -0.029 4.292 4.320 0.001 0.000 0.213 58 A C 1.095 178.680 177.584 0.002 0.000 1.181 58 A CA 2.182 54.220 52.037 0.001 0.000 0.653 58 A CB 0.000 19.001 19.000 0.002 0.000 0.833 58 A HN -0.544 7.445 8.150 0.001 0.162 0.451 59 A N -1.084 121.737 122.820 0.002 0.000 1.831 59 A HA -0.225 4.096 4.320 0.002 0.000 0.213 59 A C 1.601 179.186 177.584 0.001 0.000 1.223 59 A CA 2.353 54.391 52.037 0.002 0.000 0.604 59 A CB -0.512 18.488 19.000 0.002 0.000 0.878 59 A HN -0.889 7.162 8.150 0.001 0.100 0.450 60 M N -0.227 119.373 119.600 0.001 0.000 2.255 60 M HA -0.492 3.989 4.480 0.001 0.000 0.259 60 M C 2.022 178.322 176.300 0.001 0.000 1.071 60 M CA 3.408 58.708 55.300 0.001 0.000 1.074 60 M CB -0.312 32.289 32.600 0.001 0.000 1.384 60 M HN -0.416 7.875 8.290 0.001 0.000 0.415 61 R N -1.851 118.650 120.500 0.001 0.000 2.080 61 R HA -0.359 3.981 4.340 0.001 0.000 0.236 61 R C 2.277 178.578 176.300 0.001 0.000 1.137 61 R CA 3.718 59.818 56.100 0.001 0.000 0.943 61 R CB -0.288 30.013 30.300 0.001 0.000 0.846 61 R HN -0.665 7.571 8.270 0.001 0.035 0.431 62 M N -2.478 117.123 119.600 0.001 0.000 2.213 62 M HA -0.319 4.162 4.480 0.001 0.000 0.263 62 M C 2.593 178.894 176.300 0.001 0.000 1.062 62 M CA 3.891 59.192 55.300 0.002 0.000 1.105 62 M CB -0.131 32.470 32.600 0.002 0.000 1.385 62 M HN -0.357 7.857 8.290 0.001 0.077 0.417 63 I N -3.786 116.785 120.570 0.001 0.000 2.676 63 I HA -0.407 3.764 4.170 0.001 0.000 0.259 63 I C 1.609 177.727 176.117 0.001 0.000 1.194 63 I CA 2.052 63.353 61.300 0.001 0.000 1.473 63 I CB -1.102 36.899 38.000 0.001 0.000 1.096 63 I HN -0.328 7.773 8.210 0.001 0.110 0.443 64 E N 1.244 121.445 120.200 0.001 0.000 2.021 64 E HA -0.253 4.097 4.350 0.001 0.000 0.191 64 E C 1.766 178.367 176.600 0.001 0.000 0.971 64 E CA 3.001 59.401 56.400 0.001 0.000 0.825 64 E CB 0.071 29.772 29.700 0.001 0.000 0.788 64 E HN -0.406 7.780 8.360 0.001 0.174 0.460 65 G N -2.091 106.709 108.800 0.001 0.000 2.503 65 G HA2 -0.271 3.689 3.960 0.001 0.000 0.221 65 G HA3 -0.271 3.689 3.960 0.001 0.000 0.221 65 G C 1.548 176.449 174.900 0.001 0.000 1.131 65 G CA 2.224 47.325 45.100 0.001 0.000 0.756 65 G HN -0.351 7.939 8.290 0.001 0.000 0.572 66 T N 3.402 117.956 114.554 0.001 0.000 2.812 66 T HA -0.245 4.105 4.350 0.001 0.000 0.264 66 T C 0.188 174.889 174.700 0.001 0.000 1.042 66 T CA 3.736 65.836 62.100 0.001 0.000 1.140 66 T CB -0.126 68.743 68.868 0.001 0.000 0.870 66 T HN -0.478 7.750 8.240 0.001 0.012 0.445 67 A N -0.714 122.107 122.820 0.001 0.000 2.503 67 A HA 0.142 4.462 4.320 0.001 0.000 0.263 67 A C -0.988 176.597 177.584 0.001 0.000 1.360 67 A CA 0.074 52.111 52.037 0.001 0.000 0.969 67 A CB -0.627 18.373 19.000 0.001 0.000 1.000 67 A HN -0.401 7.558 8.150 0.001 0.191 0.530 68 R N -3.141 117.360 120.500 0.001 0.000 3.059 68 R HA 0.424 5.020 4.340 0.001 -0.255 0.161 68 R C 2.021 178.321 176.300 0.001 0.000 0.758 68 R CA 0.865 56.966 56.100 0.001 0.000 1.064 68 R CB 1.586 31.886 30.300 0.001 0.000 1.538 68 R HN -0.679 7.478 8.270 0.001 0.113 0.574 69 S N 1.250 116.951 115.700 0.001 0.000 2.561 69 S HA -0.030 4.441 4.470 0.001 0.000 0.225 69 S C 0.900 175.500 174.600 0.001 0.000 0.977 69 S CA 2.527 60.727 58.200 0.001 0.000 0.926 69 S CB -0.073 63.128 63.200 0.001 0.000 0.769 69 S HN -0.245 8.066 8.310 0.001 0.000 0.533 70 M N -1.115 118.486 119.600 0.001 0.000 2.495 70 M HA -0.026 4.454 4.480 0.001 0.000 0.237 70 M C 0.083 176.383 176.300 0.001 0.000 1.131 70 M CA 0.565 55.866 55.300 0.001 0.000 1.032 70 M CB 0.831 33.432 32.600 0.001 0.000 1.513 70 M HN -0.378 7.844 8.290 0.001 0.069 0.488 71 G N -1.283 107.517 108.800 0.001 0.000 2.391 71 G HA2 -0.319 3.641 3.960 0.001 0.000 0.204 71 G HA3 -0.319 3.641 3.960 0.001 0.000 0.204 71 G C -0.640 174.260 174.900 0.001 0.000 1.012 71 G CA -0.079 45.021 45.100 0.001 0.000 0.651 71 G HN -0.492 7.631 8.290 0.001 0.167 0.494 72 I N 1.515 122.086 120.570 0.001 0.000 2.634 72 I HA -0.154 4.016 4.170 0.000 0.000 0.284 72 I C -1.238 174.879 176.117 0.001 0.000 1.124 72 I CA 1.010 62.310 61.300 0.001 0.000 1.417 72 I CB 0.184 38.184 38.000 0.001 0.000 1.396 72 I HN -0.486 7.655 8.210 0.001 0.069 0.571 73 V N 5.128 125.043 119.914 0.000 0.000 3.345 73 V HA 0.264 4.384 4.120 0.000 0.000 0.308 73 V C -1.044 175.050 176.094 0.000 0.000 1.168 73 V CA -2.246 60.054 62.300 0.000 0.000 1.024 73 V CB 3.672 35.495 31.823 0.000 0.000 1.211 73 V HN 0.178 8.368 8.190 0.000 0.000 0.461 74 V N 0.318 120.232 119.914 0.000 0.000 2.888 74 V HA 0.412 4.765 4.120 0.000 -0.233 0.309 74 V C -1.682 174.412 176.094 0.000 0.000 1.114 74 V CA -2.174 60.126 62.300 0.000 0.000 0.940 74 V CB 3.775 35.598 31.823 0.000 0.000 1.021 74 V HN 0.059 8.249 8.190 0.000 0.000 0.426 75 E N 5.766 125.966 120.200 0.000 0.000 2.263 75 E HA 0.379 4.729 4.350 0.000 0.000 0.264 75 E C -2.238 174.363 176.600 0.000 0.000 0.923 75 E CA -1.935 54.465 56.400 0.000 0.000 0.802 75 E CB 3.308 33.008 29.700 0.000 0.000 1.228 75 E HN 0.066 8.327 8.360 0.000 0.100 0.417 76 D N 0.000 120.400 120.400 0.000 0.000 6.856 76 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 76 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 76 D CB 0.000 40.800 40.800 0.000 0.000 0.688 76 D HN 0.000 8.370 8.370 0.000 0.000 0.683