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 1j0g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSEGAATMSK VSFKITLTSD PRLPYKVLSV PESTPFTAVL KFAAEEFKVP DATA SEQUENCE AATSAIITND GIGINPAQTA GNVFLKHGSE LRIIPRDRVG SC 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.985 3.960 0.041 0.000 0.244 1 G C 0.000 174.913 174.900 0.023 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -0.594 115.147 115.700 0.069 0.000 2.618 2 S HA 0.083 4.567 4.470 0.024 0.000 0.277 2 S C -1.019 173.602 174.600 0.034 0.000 1.138 2 S CA -0.514 57.715 58.200 0.048 0.000 0.844 2 S CB 1.699 64.942 63.200 0.072 0.000 1.127 2 S HN -0.152 8.219 8.310 0.100 0.000 0.474 3 E N 1.330 121.542 120.200 0.020 0.000 2.113 3 E HA 0.227 4.585 4.350 0.013 0.000 0.273 3 E C -0.930 175.675 176.600 0.009 0.000 0.924 3 E CA 0.146 56.553 56.400 0.012 0.000 0.764 3 E CB 0.877 30.580 29.700 0.006 0.000 1.104 3 E HN 0.270 8.640 8.360 0.017 0.000 0.406 4 G N 2.058 110.862 108.800 0.006 0.000 1.959 4 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.289 4 G HA3 -0.087 3.873 3.960 0.001 0.000 0.289 4 G C -2.427 172.470 174.900 -0.005 0.000 1.705 4 G CA 0.323 45.423 45.100 0.000 0.000 0.913 4 G HN 0.033 8.326 8.290 0.006 0.000 0.686 5 A N 2.011 124.826 122.820 -0.008 0.000 2.385 5 A HA 0.432 4.743 4.320 -0.016 0.000 0.290 5 A C -0.546 177.030 177.584 -0.013 0.000 1.094 5 A CA -0.088 51.942 52.037 -0.012 0.000 0.729 5 A CB 1.323 20.318 19.000 -0.008 0.000 1.194 5 A HN 0.132 8.278 8.150 -0.006 0.000 0.442 6 A N 2.594 125.402 122.820 -0.019 0.000 1.726 6 A HA -0.156 4.150 4.320 -0.024 0.000 0.224 6 A C -0.922 176.652 177.584 -0.016 0.000 1.317 6 A CA 0.284 52.310 52.037 -0.019 0.000 0.685 6 A CB -0.472 18.519 19.000 -0.014 0.000 1.175 6 A HN 0.172 8.307 8.150 -0.024 0.000 0.230 7 T N -1.071 113.472 114.554 -0.019 0.000 3.087 7 T HA -0.030 4.313 4.350 -0.011 0.000 0.237 7 T C 0.415 175.106 174.700 -0.014 0.000 0.990 7 T CA 1.023 63.114 62.100 -0.015 0.000 1.160 7 T CB 0.952 69.810 68.868 -0.016 0.000 0.923 7 T HN -0.101 8.124 8.240 -0.025 0.000 0.442 8 M N -2.450 117.139 119.600 -0.019 0.000 1.426 8 M HA -0.035 4.437 4.480 -0.013 0.000 0.169 8 M C -0.794 175.493 176.300 -0.022 0.000 1.025 8 M CA 0.638 55.929 55.300 -0.016 0.000 0.673 8 M CB 1.902 34.496 32.600 -0.011 0.000 1.653 8 M HN -0.592 7.683 8.290 -0.026 0.000 0.635 9 S N 0.167 115.850 115.700 -0.029 0.000 2.789 9 S HA 0.246 4.692 4.470 -0.040 0.000 0.286 9 S C -1.824 172.732 174.600 -0.073 0.000 1.153 9 S CA 0.088 58.264 58.200 -0.041 0.000 1.084 9 S CB 1.001 64.186 63.200 -0.024 0.000 1.036 9 S HN 0.182 8.476 8.310 -0.028 0.000 0.484 10 K N 4.797 125.133 120.400 -0.107 0.000 2.346 10 K HA 0.288 4.580 4.320 -0.152 -0.063 0.238 10 K C -1.587 174.833 176.600 -0.299 0.000 1.039 10 K CA -1.122 55.066 56.287 -0.165 0.000 0.861 10 K CB 3.492 35.915 32.500 -0.128 0.000 1.278 10 K HN 0.199 8.392 8.250 -0.095 0.000 0.460 11 V N -3.060 116.578 119.914 -0.460 0.000 2.655 11 V HA 0.366 4.065 4.120 -0.702 0.000 0.301 11 V C -1.568 173.905 176.094 -1.036 0.000 1.082 11 V CA -1.255 60.514 62.300 -0.886 0.000 0.899 11 V CB 2.897 33.811 31.823 -1.516 0.000 1.014 11 V HN 0.588 8.559 8.190 -0.365 0.000 0.429 12 S N 3.773 119.017 115.700 -0.760 0.000 2.578 12 S HA 0.580 4.882 4.470 -0.526 -0.148 0.283 12 S C -0.770 173.417 174.600 -0.689 0.000 1.195 12 S CA -0.997 56.851 58.200 -0.586 0.000 1.050 12 S CB 2.120 65.194 63.200 -0.210 0.000 1.012 12 S HN -0.190 7.822 8.310 -0.496 0.000 0.511 13 F N -1.791 118.144 119.950 -0.025 0.000 2.563 13 F HA 0.252 4.886 4.527 0.179 0.000 0.316 13 F C -1.313 174.530 175.800 0.072 0.000 1.076 13 F CA -1.664 56.375 58.000 0.065 0.000 0.921 13 F CB 3.486 42.469 39.000 -0.029 0.000 1.209 13 F HN -0.398 7.998 8.300 0.160 0.000 0.462 14 K N 3.183 123.759 120.400 0.295 0.000 2.527 14 K HA 0.434 4.904 4.320 0.250 0.000 0.240 14 K C -1.683 175.066 176.600 0.249 0.000 0.989 14 K CA -0.758 55.672 56.287 0.239 0.000 0.985 14 K CB 1.531 34.130 32.500 0.164 0.000 1.221 14 K HN -0.077 8.367 8.250 0.323 0.000 0.458 15 I N 6.748 127.480 120.570 0.270 0.000 2.441 15 I HA 0.646 5.166 4.170 0.228 -0.213 0.295 15 I C -0.731 175.588 176.117 0.338 0.000 0.994 15 I CA -1.250 60.212 61.300 0.270 0.000 1.144 15 I CB 2.937 41.093 38.000 0.259 0.000 1.314 15 I HN -0.357 8.011 8.210 0.264 0.000 0.445 16 T N 7.324 122.025 114.554 0.244 0.000 2.829 16 T HA 0.574 5.343 4.350 0.366 -0.200 0.280 16 T C -1.077 173.618 174.700 -0.009 0.000 0.999 16 T CA -0.551 61.675 62.100 0.210 0.000 0.983 16 T CB 2.285 71.254 68.868 0.168 0.000 0.968 16 T HN 0.108 8.453 8.240 0.176 0.000 0.446 17 L N 6.099 127.147 121.223 -0.293 0.000 2.485 17 L HA 0.140 4.176 4.340 -0.506 0.000 0.279 17 L C -0.138 176.587 176.870 -0.241 0.000 1.124 17 L CA -0.156 54.343 54.840 -0.569 0.000 0.888 17 L CB 1.193 42.510 42.059 -1.236 0.000 1.217 17 L HN 0.391 8.478 8.230 -0.239 0.000 0.464 18 T N 3.230 117.692 114.554 -0.154 0.000 3.332 18 T HA 0.194 4.505 4.350 -0.063 0.000 0.246 18 T C -0.662 173.988 174.700 -0.082 0.000 0.943 18 T CA -0.082 61.969 62.100 -0.082 0.000 0.922 18 T CB -0.628 68.215 68.868 -0.043 0.000 1.086 18 T HN 0.237 8.388 8.240 -0.148 0.000 0.590 19 S N -1.556 114.074 115.700 -0.117 0.000 2.599 19 S HA 0.097 4.529 4.470 -0.064 0.000 0.236 19 S C -0.282 174.278 174.600 -0.066 0.000 1.077 19 S CA 0.391 58.538 58.200 -0.088 0.000 0.906 19 S CB 1.231 64.367 63.200 -0.107 0.000 0.804 19 S HN -0.544 7.562 8.310 -0.170 0.102 0.497 20 D N 2.317 122.671 120.400 -0.078 0.000 2.229 20 D HA 0.363 4.984 4.640 -0.032 0.000 0.249 20 D C -0.897 175.389 176.300 -0.024 0.000 1.027 20 D CA -2.754 51.220 54.000 -0.043 0.000 0.923 20 D CB 1.962 42.740 40.800 -0.036 0.000 1.174 20 D HN -0.730 7.570 8.370 -0.116 0.000 0.443 21 P HA 0.169 4.588 4.420 -0.002 0.000 0.245 21 P C -0.594 176.713 177.300 0.011 0.000 1.212 21 P CA 0.970 64.070 63.100 0.000 0.000 0.774 21 P CB 0.342 32.044 31.700 0.002 0.000 0.999 22 R N -4.099 116.411 120.500 0.015 0.000 2.237 22 R HA 0.018 4.380 4.340 0.036 0.000 0.195 22 R C -0.657 175.674 176.300 0.051 0.000 0.956 22 R CA -0.397 55.724 56.100 0.036 0.000 1.029 22 R CB 0.547 30.873 30.300 0.043 0.000 0.972 22 R HN -0.351 7.842 8.270 0.007 0.081 0.493 23 L N -0.205 121.035 121.223 0.028 0.000 3.826 23 L HA -0.314 4.288 4.340 -0.012 -0.269 0.566 23 L C -2.411 174.528 176.870 0.116 0.000 1.217 23 L CA -0.243 54.619 54.840 0.037 0.000 0.823 23 L CB -0.635 41.447 42.059 0.038 0.000 1.381 23 L HN -0.621 7.497 8.230 0.002 0.113 0.825 24 P HA 0.134 4.702 4.420 0.246 0.000 0.278 24 P C -1.770 175.768 177.300 0.397 0.000 1.238 24 P CA -0.852 62.397 63.100 0.248 0.000 0.794 24 P CB 0.948 32.810 31.700 0.269 0.000 0.955 25 Y N -3.547 116.894 120.300 0.236 0.000 2.602 25 Y HA 0.832 5.763 4.550 0.339 -0.177 0.342 25 Y C -1.529 174.452 175.900 0.135 0.000 1.029 25 Y CA -3.160 55.076 58.100 0.226 0.000 1.080 25 Y CB 3.955 42.495 38.460 0.132 0.000 1.284 25 Y HN -0.246 8.156 8.280 0.203 0.000 0.485 26 K N 0.034 120.487 120.400 0.089 0.000 2.571 26 K HA 0.205 4.330 4.320 -0.324 0.000 0.252 26 K C -2.297 174.345 176.600 0.070 0.000 0.956 26 K CA -0.511 55.705 56.287 -0.118 0.000 0.822 26 K CB 2.563 34.897 32.500 -0.277 0.000 1.286 26 K HN 0.197 8.640 8.250 0.321 0.000 0.439 27 V N 4.898 124.855 119.914 0.072 0.000 2.385 27 V HA 0.574 4.999 4.120 0.132 -0.226 0.269 27 V C -0.099 175.986 176.094 -0.016 0.000 1.043 27 V CA -1.691 60.661 62.300 0.086 0.000 0.906 27 V CB -0.369 31.525 31.823 0.117 0.000 0.995 27 V HN 0.359 8.561 8.190 0.020 0.000 0.467 28 L N 7.289 128.503 121.223 -0.015 0.000 2.375 28 L HA 0.346 4.552 4.340 -0.223 0.000 0.268 28 L C -2.135 174.694 176.870 -0.067 0.000 1.058 28 L CA -1.499 53.262 54.840 -0.132 0.000 0.803 28 L CB 2.689 44.586 42.059 -0.270 0.000 1.212 28 L HN 0.110 8.385 8.230 0.076 0.000 0.451 29 S N 2.444 118.061 115.700 -0.139 0.000 2.736 29 S HA 0.190 4.583 4.470 -0.129 0.000 0.285 29 S C -1.626 172.920 174.600 -0.091 0.000 1.163 29 S CA -1.138 56.997 58.200 -0.109 0.000 1.025 29 S CB 0.904 64.048 63.200 -0.093 0.000 1.030 29 S HN -0.176 7.988 8.310 -0.244 0.000 0.486 30 V N -2.646 117.237 119.914 -0.051 0.000 3.216 30 V HA 0.633 4.732 4.120 -0.035 0.000 0.302 30 V C -2.485 173.579 176.094 -0.049 0.000 1.286 30 V CA -3.586 58.698 62.300 -0.026 0.000 1.048 30 V CB 2.906 34.726 31.823 -0.006 0.000 1.081 30 V HN -0.240 7.902 8.190 -0.080 0.000 0.442 31 P HA 0.395 4.773 4.420 -0.070 0.000 0.276 31 P C 1.123 178.404 177.300 -0.031 0.000 1.253 31 P CA -0.892 62.182 63.100 -0.043 0.000 0.766 31 P CB 0.025 31.713 31.700 -0.020 0.000 0.845 32 E N 6.015 126.172 120.200 -0.073 0.000 2.136 32 E HA -0.578 3.777 4.350 -0.045 -0.031 0.208 32 E C 1.563 178.180 176.600 0.029 0.000 1.035 32 E CA 3.790 60.164 56.400 -0.044 0.000 0.838 32 E CB -1.321 28.336 29.700 -0.071 0.000 0.748 32 E HN 0.050 8.338 8.360 -0.119 0.000 0.459 33 S N 0.772 116.483 115.700 0.018 0.000 2.409 33 S HA -0.348 4.146 4.470 0.040 0.000 0.237 33 S C 1.035 175.660 174.600 0.042 0.000 1.060 33 S CA 2.230 60.448 58.200 0.031 0.000 1.052 33 S CB -0.059 63.152 63.200 0.019 0.000 0.871 33 S HN 0.121 8.434 8.310 -0.000 -0.003 0.465 34 T N 5.437 120.012 114.554 0.035 0.000 2.926 34 T HA 0.034 4.403 4.350 0.033 0.000 0.307 34 T C -2.100 172.635 174.700 0.059 0.000 1.059 34 T CA 0.966 63.087 62.100 0.035 0.000 1.122 34 T CB 0.337 69.215 68.868 0.016 0.000 0.972 34 T HN 0.245 8.359 8.240 0.023 0.140 0.545 35 P HA 0.179 4.677 4.420 0.131 0.000 0.276 35 P C 0.413 177.763 177.300 0.083 0.000 1.235 35 P CA -0.814 62.341 63.100 0.092 0.000 0.772 35 P CB 0.546 32.290 31.700 0.073 0.000 0.871 36 F N 5.046 124.996 119.950 -0.000 0.000 2.449 36 F HA -0.381 4.043 4.527 -0.172 0.000 0.299 36 F C 0.815 176.552 175.800 -0.106 0.000 1.092 36 F CA 3.067 61.019 58.000 -0.080 0.000 1.446 36 F CB 0.311 39.308 39.000 -0.006 0.000 1.084 36 F HN 0.339 8.842 8.300 0.338 0.000 0.567 37 T N -0.165 114.479 114.554 0.152 0.000 2.867 37 T HA -0.430 3.992 4.350 0.120 0.000 0.268 37 T C 1.174 175.888 174.700 0.024 0.000 1.057 37 T CA 3.792 65.946 62.100 0.090 0.000 1.136 37 T CB -0.228 68.681 68.868 0.069 0.000 0.874 37 T HN -0.133 8.139 8.240 0.148 0.057 0.466 38 A N 0.481 123.292 122.820 -0.014 0.000 1.929 38 A HA -0.128 4.196 4.320 0.007 0.000 0.216 38 A C 1.649 179.198 177.584 -0.057 0.000 1.176 38 A CA 2.945 54.971 52.037 -0.019 0.000 0.628 38 A CB -0.722 18.274 19.000 -0.006 0.000 0.816 38 A HN -0.138 7.876 8.150 -0.013 0.128 0.444 39 V N -0.633 119.131 119.914 -0.250 0.000 2.453 39 V HA -0.496 3.388 4.120 -0.393 0.000 0.252 39 V C 1.499 177.481 176.094 -0.186 0.000 1.068 39 V CA 4.368 66.397 62.300 -0.452 0.000 1.070 39 V CB -0.360 30.735 31.823 -1.214 0.000 0.664 39 V HN -0.454 7.448 8.190 -0.316 0.098 0.461 40 L N -0.808 120.370 121.223 -0.074 0.000 1.948 40 L HA -0.435 3.924 4.340 0.033 0.000 0.212 40 L C 1.504 178.406 176.870 0.053 0.000 1.074 40 L CA 3.560 58.413 54.840 0.021 0.000 0.753 40 L CB -0.790 41.298 42.059 0.048 0.000 0.888 40 L HN -0.880 7.190 8.230 -0.064 0.122 0.432 41 K N -1.882 118.543 120.400 0.042 0.000 2.077 41 K HA -0.514 3.823 4.320 0.028 0.000 0.213 41 K C 2.354 178.988 176.600 0.056 0.000 1.051 41 K CA 3.682 59.989 56.287 0.034 0.000 0.929 41 K CB -0.412 32.093 32.500 0.008 0.000 0.715 41 K HN -0.678 7.589 8.250 0.028 0.000 0.451 42 F N -0.203 119.700 119.950 -0.078 0.000 2.051 42 F HA -0.268 4.345 4.527 -0.078 -0.133 0.296 42 F C 1.591 177.336 175.800 -0.092 0.000 1.122 42 F CA 2.231 60.175 58.000 -0.093 0.000 1.201 42 F CB -0.072 38.850 39.000 -0.131 0.000 0.978 42 F HN 0.015 8.431 8.300 0.182 -0.007 0.472 43 A N -2.212 120.744 122.820 0.226 0.000 2.076 43 A HA -0.450 3.912 4.320 0.070 0.000 0.220 43 A C 1.422 179.127 177.584 0.202 0.000 1.160 43 A CA 2.560 54.678 52.037 0.136 0.000 0.653 43 A CB -0.883 18.173 19.000 0.093 0.000 0.801 43 A HN 0.853 8.954 8.150 0.139 0.132 0.455 44 A N -0.342 122.574 122.820 0.161 0.000 1.832 44 A HA -0.297 4.161 4.320 0.228 0.000 0.214 44 A C 2.017 179.670 177.584 0.115 0.000 1.242 44 A CA 2.468 54.597 52.037 0.155 0.000 0.603 44 A CB -0.263 18.791 19.000 0.089 0.000 0.902 44 A HN 0.275 8.251 8.150 0.130 0.251 0.455 45 E N 0.019 120.238 120.200 0.032 0.000 2.187 45 E HA -0.381 3.968 4.350 -0.003 0.000 0.199 45 E C 3.143 179.725 176.600 -0.030 0.000 1.004 45 E CA 2.456 58.842 56.400 -0.025 0.000 0.813 45 E CB -1.069 28.562 29.700 -0.114 0.000 0.736 45 E HN 0.196 8.564 8.360 0.014 0.000 0.468 46 E N -0.323 119.858 120.200 -0.032 0.000 2.118 46 E HA -0.272 4.019 4.350 -0.099 0.000 0.195 46 E C 1.610 178.096 176.600 -0.191 0.000 0.992 46 E CA 2.682 59.007 56.400 -0.125 0.000 0.804 46 E CB -0.094 29.509 29.700 -0.162 0.000 0.741 46 E HN 0.368 8.621 8.360 0.022 0.120 0.458 47 F N -4.306 115.662 119.950 0.029 0.000 2.693 47 F HA 0.008 4.542 4.527 0.012 0.000 0.303 47 F C -0.751 175.052 175.800 0.006 0.000 1.097 47 F CA -1.158 56.852 58.000 0.016 0.000 1.330 47 F CB 0.115 39.129 39.000 0.023 0.000 1.067 47 F HN -0.234 8.030 8.300 0.139 0.119 0.565 48 K N -3.556 116.924 120.400 0.133 0.000 3.125 48 K HA -0.392 4.007 4.320 0.038 -0.056 0.268 48 K C -1.023 175.626 176.600 0.081 0.000 1.078 48 K CA 0.957 57.289 56.287 0.076 0.000 0.775 48 K CB -2.540 29.995 32.500 0.059 0.000 1.253 48 K HN -0.123 7.938 8.250 0.079 0.237 0.486 49 V N -6.178 113.797 119.914 0.101 0.000 2.881 49 V HA 0.611 4.763 4.120 0.054 0.000 0.316 49 V C -2.207 173.917 176.094 0.050 0.000 1.070 49 V CA -3.719 58.626 62.300 0.075 0.000 0.976 49 V CB 1.913 33.793 31.823 0.095 0.000 1.038 49 V HN -0.409 7.741 8.190 0.124 0.114 0.446 50 P HA 0.084 4.513 4.420 0.016 0.000 0.276 50 P C -1.413 175.901 177.300 0.025 0.000 1.235 50 P CA -0.353 62.760 63.100 0.021 0.000 0.772 50 P CB 0.660 32.369 31.700 0.014 0.000 0.871 51 A N 2.990 125.821 122.820 0.019 0.000 3.019 51 A HA 0.051 4.390 4.320 0.031 0.000 0.262 51 A C -0.953 176.640 177.584 0.015 0.000 1.509 51 A CA -0.479 51.570 52.037 0.021 0.000 1.159 51 A CB -1.594 17.415 19.000 0.014 0.000 1.042 51 A HN 0.397 8.554 8.150 0.011 0.000 0.641 52 A N -0.481 122.348 122.820 0.014 0.000 1.917 52 A HA 0.159 4.485 4.320 0.010 0.000 0.200 52 A C 0.083 177.673 177.584 0.011 0.000 1.671 52 A CA 0.875 52.919 52.037 0.010 0.000 1.034 52 A CB 1.574 20.578 19.000 0.007 0.000 1.057 52 A HN -0.560 7.504 8.150 0.016 0.095 0.507 53 T N -3.872 110.689 114.554 0.011 0.000 3.260 53 T HA 0.270 4.715 4.350 0.008 -0.090 0.254 53 T C -1.073 173.634 174.700 0.011 0.000 0.951 53 T CA -1.518 60.588 62.100 0.009 0.000 0.918 53 T CB -0.225 68.646 68.868 0.006 0.000 1.098 53 T HN -0.247 8.000 8.240 0.012 0.000 0.563 54 S N 1.394 117.104 115.700 0.017 0.000 2.549 54 S HA 0.426 5.027 4.470 0.016 -0.121 0.280 54 S C -1.566 173.049 174.600 0.026 0.000 1.109 54 S CA -0.928 57.285 58.200 0.023 0.000 0.905 54 S CB 3.394 66.616 63.200 0.036 0.000 1.081 54 S HN -0.569 7.675 8.310 0.018 0.077 0.477 55 A N 0.459 123.296 122.820 0.027 0.000 2.605 55 A HA 0.492 4.833 4.320 0.035 0.000 0.294 55 A C -3.003 174.601 177.584 0.032 0.000 1.062 55 A CA -0.292 51.761 52.037 0.027 0.000 0.682 55 A CB 3.108 22.115 19.000 0.011 0.000 1.278 55 A HN 0.770 8.935 8.150 0.026 0.000 0.410 56 I N 0.595 121.188 120.570 0.039 0.000 2.385 56 I HA 0.359 4.698 4.170 0.059 -0.134 0.294 56 I C -0.208 175.895 176.117 -0.023 0.000 0.988 56 I CA -0.188 61.140 61.300 0.048 0.000 1.265 56 I CB 1.108 39.191 38.000 0.139 0.000 1.388 56 I HN 0.174 8.408 8.210 0.039 0.000 0.480 57 I N 0.943 121.506 120.570 -0.013 0.000 3.145 57 I HA 0.673 4.838 4.170 -0.090 -0.049 0.313 57 I C -1.188 174.918 176.117 -0.018 0.000 1.122 57 I CA -2.348 58.929 61.300 -0.039 0.000 0.987 57 I CB 3.814 41.805 38.000 -0.015 0.000 1.236 57 I HN 0.485 8.707 8.210 0.020 0.000 0.453 58 T N -2.031 112.518 114.554 -0.008 0.000 2.833 58 T HA 0.305 4.675 4.350 0.033 0.000 0.292 58 T C 0.895 175.612 174.700 0.028 0.000 1.031 58 T CA -1.326 60.790 62.100 0.028 0.000 0.937 58 T CB 1.370 70.280 68.868 0.069 0.000 1.256 58 T HN 0.568 8.803 8.240 -0.009 0.000 0.551 59 N N -2.927 115.791 118.700 0.031 0.000 2.346 59 N HA 0.050 4.804 4.740 0.023 0.000 0.225 59 N C -0.859 174.660 175.510 0.016 0.000 1.144 59 N CA 0.435 53.498 53.050 0.022 0.000 0.837 59 N CB -0.787 37.712 38.487 0.021 0.000 1.069 59 N HN 0.239 8.640 8.380 0.035 0.000 0.487 60 D N -0.971 119.439 120.400 0.017 0.000 2.594 60 D HA 0.091 4.736 4.640 0.008 0.000 0.256 60 D C 0.011 176.318 176.300 0.011 0.000 1.393 60 D CA -0.160 53.847 54.000 0.012 0.000 0.797 60 D CB 0.081 40.888 40.800 0.012 0.000 1.110 60 D HN -0.725 7.556 8.370 0.021 0.102 0.495 61 G N -0.151 108.656 108.800 0.011 0.000 2.203 61 G HA2 -0.498 3.466 3.960 0.006 0.000 0.263 61 G HA3 -0.498 3.466 3.960 0.006 0.000 0.263 61 G C -0.694 174.211 174.900 0.009 0.000 1.012 61 G CA 1.112 46.217 45.100 0.008 0.000 0.749 61 G HN -0.317 7.981 8.290 0.012 0.000 0.512 62 I N 0.783 121.362 120.570 0.015 0.000 2.392 62 I HA 0.109 4.288 4.170 0.015 0.000 0.295 62 I C -0.380 175.742 176.117 0.008 0.000 0.985 62 I CA -0.840 60.472 61.300 0.021 0.000 1.221 62 I CB 1.992 40.014 38.000 0.038 0.000 1.366 62 I HN -0.841 7.345 8.210 0.019 0.036 0.467 63 G N 4.409 113.207 108.800 -0.002 0.000 2.583 63 G HA2 0.209 4.136 3.960 -0.056 0.000 0.275 63 G HA3 0.209 4.151 3.960 -0.030 0.000 0.275 63 G C -1.658 173.181 174.900 -0.102 0.000 1.342 63 G CA -0.541 44.533 45.100 -0.042 0.000 1.030 63 G HN 0.168 8.462 8.290 0.007 0.000 0.520 64 I N -2.241 118.211 120.570 -0.197 0.000 2.686 64 I HA 0.037 3.961 4.170 -0.410 0.000 0.295 64 I C -1.695 174.315 176.117 -0.179 0.000 1.114 64 I CA -0.928 60.110 61.300 -0.437 0.000 1.038 64 I CB 3.396 40.863 38.000 -0.888 0.000 1.238 64 I HN 0.041 8.166 8.210 -0.141 0.000 0.420 65 N N 4.981 123.648 118.700 -0.055 0.000 2.518 65 N HA 0.446 5.186 4.740 -0.001 0.000 0.254 65 N C -1.784 173.755 175.510 0.048 0.000 0.979 65 N CA -1.833 51.230 53.050 0.023 0.000 0.930 65 N CB 1.365 39.892 38.487 0.067 0.000 1.152 65 N HN -0.035 8.385 8.380 0.067 0.000 0.505 66 P HA 0.048 4.535 4.420 0.112 0.000 0.228 66 P C -1.395 175.955 177.300 0.085 0.000 1.748 66 P CA -0.313 62.839 63.100 0.087 0.000 0.909 66 P CB -1.928 29.833 31.700 0.101 0.000 1.882 67 A N -0.767 122.102 122.820 0.081 0.000 2.411 67 A HA 0.000 4.356 4.320 0.059 0.000 0.251 67 A C -0.954 176.675 177.584 0.076 0.000 1.317 67 A CA 0.579 52.657 52.037 0.068 0.000 0.904 67 A CB -0.048 18.985 19.000 0.055 0.000 0.993 67 A HN -0.001 8.106 8.150 0.088 0.096 0.504 68 Q N -4.207 115.653 119.800 0.100 0.000 2.738 68 Q HA 0.110 4.502 4.340 0.085 0.000 0.301 68 Q C -1.697 174.387 176.000 0.140 0.000 0.901 68 Q CA -1.559 54.308 55.803 0.107 0.000 0.756 68 Q CB 0.092 28.893 28.738 0.105 0.000 1.463 68 Q HN -0.258 7.984 8.270 0.117 0.098 0.432 69 T N -4.641 109.992 114.554 0.132 0.000 2.937 69 T HA -0.206 4.331 4.350 0.127 -0.111 0.316 69 T C 1.407 176.249 174.700 0.236 0.000 1.079 69 T CA 0.695 62.882 62.100 0.145 0.000 1.131 69 T CB 0.647 69.578 68.868 0.106 0.000 1.000 69 T HN 0.029 8.335 8.240 0.110 0.000 0.549 70 A N 5.924 128.900 122.820 0.259 0.000 1.927 70 A HA -0.398 4.338 4.320 0.693 0.000 0.220 70 A C 1.467 179.340 177.584 0.482 0.000 1.185 70 A CA 3.677 55.993 52.037 0.465 0.000 0.639 70 A CB -0.484 18.715 19.000 0.331 0.000 0.820 70 A HN 1.086 9.234 8.150 0.180 0.110 0.451 71 G N -3.444 105.468 108.800 0.187 0.000 2.470 71 G HA2 -0.320 3.386 3.960 -0.422 0.000 0.220 71 G HA3 -0.320 3.666 3.960 0.043 0.000 0.220 71 G C 0.623 175.852 174.900 0.548 0.000 1.121 71 G CA 1.658 46.851 45.100 0.155 0.000 0.766 71 G HN 0.584 8.829 8.290 0.109 0.110 0.553 72 N N -0.927 117.995 118.700 0.370 0.000 2.392 72 N HA 0.151 5.036 4.740 0.243 0.000 0.177 72 N C 1.060 176.738 175.510 0.279 0.000 1.066 72 N CA 0.955 54.167 53.050 0.269 0.000 0.895 72 N CB 1.119 39.708 38.487 0.170 0.000 0.988 72 N HN 0.149 8.517 8.380 0.306 0.196 0.457 73 V N 1.072 121.232 119.914 0.410 0.000 2.492 73 V HA -0.225 4.094 4.120 0.332 0.000 0.241 73 V C 1.234 177.545 176.094 0.361 0.000 1.041 73 V CA 3.808 66.320 62.300 0.353 0.000 1.057 73 V CB 0.620 32.594 31.823 0.251 0.000 0.711 73 V HN -0.300 8.007 8.190 0.506 0.186 0.468 74 F N 0.495 120.684 119.950 0.398 0.000 2.604 74 F HA -0.002 4.906 4.527 0.393 -0.145 0.298 74 F C 0.318 176.240 175.800 0.203 0.000 1.131 74 F CA 1.418 59.687 58.000 0.448 0.000 1.457 74 F CB -0.325 39.053 39.000 0.631 0.000 1.095 74 F HN 0.729 9.566 8.300 1.112 0.130 0.574 75 L N -1.574 119.537 121.223 -0.187 0.000 2.189 75 L HA -0.168 3.645 4.340 -0.879 0.000 0.199 75 L C 1.254 178.001 176.870 -0.206 0.000 1.074 75 L CA 2.232 56.801 54.840 -0.451 0.000 0.783 75 L CB 0.216 42.177 42.059 -0.162 0.000 0.955 75 L HN -0.705 7.690 8.230 0.352 0.046 0.460 76 K N -2.548 117.789 120.400 -0.105 0.000 2.057 76 K HA -0.288 3.930 4.320 -0.171 0.000 0.207 76 K C 1.616 178.043 176.600 -0.289 0.000 1.049 76 K CA 2.524 58.689 56.287 -0.204 0.000 0.931 76 K CB -0.376 31.980 32.500 -0.240 0.000 0.714 76 K HN -0.636 7.613 8.250 -0.002 0.000 0.440 77 H N -2.730 116.280 119.070 -0.100 0.000 2.370 77 H HA 0.087 4.589 4.556 -0.090 0.000 0.304 77 H C 0.312 175.584 175.328 -0.093 0.000 1.055 77 H CA 1.892 57.875 56.048 -0.109 0.000 1.373 77 H CB 2.212 31.868 29.762 -0.177 0.000 1.423 77 H HN -0.154 8.018 8.280 0.011 0.114 0.533 78 G N -2.957 105.855 108.800 0.019 0.000 2.354 78 G HA2 -0.130 3.730 3.960 -0.201 0.000 0.582 78 G HA3 -0.130 3.821 3.960 -0.015 0.000 0.582 78 G C -1.346 173.615 174.900 0.101 0.000 1.316 78 G CA -0.668 44.404 45.100 -0.047 0.000 0.995 78 G HN -0.742 7.443 8.290 0.039 0.128 0.573 79 S N 1.234 116.986 115.700 0.086 0.000 2.412 79 S HA -0.237 4.528 4.470 0.492 0.000 0.223 79 S C 0.155 174.906 174.600 0.251 0.000 1.048 79 S CA 0.939 59.297 58.200 0.264 0.000 0.954 79 S CB 0.445 63.754 63.200 0.181 0.000 0.840 79 S HN 0.272 8.578 8.310 -0.007 0.000 0.503 80 E N 3.395 123.680 120.200 0.142 0.000 2.081 80 E HA 0.174 4.763 4.350 0.145 -0.152 0.270 80 E C -0.595 176.082 176.600 0.128 0.000 1.180 80 E CA 0.259 56.732 56.400 0.122 0.000 0.926 80 E CB -0.918 28.821 29.700 0.066 0.000 1.035 80 E HN -0.190 8.222 8.360 0.087 0.000 0.418 81 L N 3.403 124.725 121.223 0.165 0.000 2.322 81 L HA 0.386 4.786 4.340 0.100 0.000 0.252 81 L C -1.340 175.606 176.870 0.127 0.000 1.055 81 L CA -1.346 53.578 54.840 0.141 0.000 0.849 81 L CB 3.422 45.586 42.059 0.174 0.000 1.446 81 L HN -0.515 7.834 8.230 0.198 0.000 0.416 82 R N -2.779 117.777 120.500 0.094 0.000 2.744 82 R HA 0.414 4.810 4.340 0.094 0.000 0.279 82 R C -1.926 174.413 176.300 0.064 0.000 0.977 82 R CA -1.100 55.045 56.100 0.075 0.000 0.906 82 R CB 4.247 34.572 30.300 0.043 0.000 1.197 82 R HN -0.225 8.091 8.270 0.076 0.000 0.463 83 I N 3.344 123.947 120.570 0.054 0.000 2.304 83 I HA 0.315 4.649 4.170 0.057 -0.129 0.291 83 I C -1.779 174.340 176.117 0.004 0.000 1.018 83 I CA -0.567 60.759 61.300 0.043 0.000 1.260 83 I CB 1.879 39.919 38.000 0.068 0.000 1.390 83 I HN -0.153 8.084 8.210 0.045 0.000 0.475 84 I N 5.051 125.627 120.570 0.009 0.000 2.797 84 I HA 0.800 4.962 4.170 -0.014 0.000 0.307 84 I C -2.712 173.405 176.117 -0.000 0.000 1.033 84 I CA -4.239 57.059 61.300 -0.003 0.000 1.071 84 I CB 1.913 39.913 38.000 -0.001 0.000 1.255 84 I HN 0.712 8.933 8.210 0.018 0.000 0.445 85 P HA 0.260 4.847 4.420 0.001 -0.167 0.279 85 P C -1.245 176.055 177.300 0.001 0.000 1.239 85 P CA -0.796 62.303 63.100 -0.002 0.000 0.789 85 P CB 0.817 32.513 31.700 -0.007 0.000 0.933 86 R N 1.640 122.142 120.500 0.003 0.000 2.711 86 R HA 0.236 4.577 4.340 0.002 0.000 0.284 86 R C -1.781 174.521 176.300 0.003 0.000 0.968 86 R CA -0.900 55.202 56.100 0.003 0.000 0.924 86 R CB 3.059 33.362 30.300 0.005 0.000 1.162 86 R HN 0.253 8.355 8.270 0.005 0.172 0.465 87 D N 0.379 120.780 120.400 0.002 0.000 2.966 87 D HA 0.179 4.821 4.640 0.003 0.000 0.222 87 D C 0.060 176.362 176.300 0.002 0.000 1.292 87 D CA -0.147 53.854 54.000 0.002 0.000 0.907 87 D CB 1.944 42.745 40.800 0.001 0.000 1.621 87 D HN 0.132 8.503 8.370 0.002 0.000 0.557 88 R N 2.861 123.363 120.500 0.002 0.000 2.057 88 R HA 0.209 4.551 4.340 0.003 0.000 0.224 88 R C -0.639 175.662 176.300 0.002 0.000 1.136 88 R CA 0.425 56.526 56.100 0.003 0.000 0.968 88 R CB 0.686 30.988 30.300 0.003 0.000 0.863 88 R HN 0.608 8.879 8.270 0.003 0.000 0.433 89 V N -1.722 118.193 119.914 0.002 0.000 2.817 89 V HA 0.159 4.280 4.120 0.001 0.000 0.303 89 V C -0.778 175.316 176.094 0.001 0.000 1.151 89 V CA -0.486 61.815 62.300 0.001 0.000 0.929 89 V CB 1.822 33.646 31.823 0.002 0.000 1.030 89 V HN -0.381 7.836 8.190 0.002 -0.026 0.427 90 G N 4.760 113.561 108.800 0.001 0.000 2.516 90 G HA2 -0.174 3.787 3.960 0.000 0.000 0.220 90 G HA3 -0.174 3.787 3.960 0.001 0.000 0.220 90 G C 0.212 175.112 174.900 0.000 0.000 1.165 90 G CA -0.337 44.763 45.100 0.001 0.000 1.013 90 G HN -0.067 8.223 8.290 0.001 0.000 0.590 91 S N 1.225 116.925 115.700 0.000 0.000 1.480 91 S HA -0.360 4.110 4.470 -0.000 0.000 0.244 91 S C 0.374 174.974 174.600 -0.001 0.000 0.702 91 S CA 1.373 59.572 58.200 -0.000 0.000 1.288 91 S CB 0.034 63.233 63.200 -0.000 0.000 1.411 91 S HN 0.360 8.670 8.310 0.000 0.000 0.505 92 C N 0.000 119.300 119.300 -0.001 0.000 2.653 92 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 92 C CA 0.000 59.018 59.018 -0.001 0.000 1.963 92 C CB 0.000 27.740 27.740 -0.001 0.000 2.134 92 C HN 0.000 8.170 8.230 -0.000 0.060 0.568