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 2jts_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEHWIDVRVP EQYQQEHVQG AINIPLKEVK ERIATAVPDK NDTVKVYCNA DATA SEQUENCE GRQSGQAKEI LSEMGYTHVE NAGGLKDIAM PKVKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 1 A C 0.000 177.608 177.584 0.039 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 E N -2.175 118.020 120.200 -0.008 0.000 2.408 2 E HA 0.666 5.315 4.350 0.169 -0.198 0.275 2 E C -1.252 175.293 176.600 -0.091 0.000 0.935 2 E CA -0.818 55.632 56.400 0.084 0.000 0.775 2 E CB 3.672 33.496 29.700 0.207 0.000 1.277 2 E HN 0.175 8.464 8.360 -0.117 0.000 0.455 3 H N -0.416 118.754 119.070 0.167 0.000 2.821 3 H HA 0.318 4.894 4.556 0.033 0.000 0.373 3 H C -1.727 173.746 175.328 0.242 0.000 1.165 3 H CA -0.346 55.788 56.048 0.143 0.000 1.154 3 H CB 4.256 34.070 29.762 0.086 0.000 1.765 3 H HN 0.645 9.120 8.280 0.325 0.000 0.549 4 W N -0.597 120.832 121.300 0.215 0.000 2.736 4 W HA 0.815 5.807 4.660 0.181 -0.223 0.335 4 W C -0.516 176.153 176.519 0.249 0.000 1.059 4 W CA -1.505 55.956 57.345 0.194 0.000 1.226 4 W CB 3.001 32.530 29.460 0.115 0.000 1.416 4 W HN 0.592 8.895 8.180 0.205 0.000 0.505 5 I N 1.645 122.457 120.570 0.403 0.000 2.512 5 I HA 0.370 4.830 4.170 0.257 -0.135 0.287 5 I C -2.202 174.072 176.117 0.263 0.000 1.069 5 I CA -1.750 59.712 61.300 0.270 0.000 1.056 5 I CB 3.111 41.181 38.000 0.117 0.000 1.229 5 I HN 0.743 9.198 8.210 0.409 0.000 0.429 6 D N 6.150 126.656 120.400 0.177 0.000 2.343 6 D HA 0.175 4.481 4.640 -0.815 -0.156 0.255 6 D C 0.545 176.752 176.300 -0.155 0.000 1.187 6 D CA -0.323 53.556 54.000 -0.202 0.000 0.875 6 D CB 1.323 42.159 40.800 0.060 0.000 1.136 6 D HN 0.575 8.960 8.370 0.214 0.113 0.469 7 V N -0.068 119.717 119.914 -0.214 0.000 3.121 7 V HA 0.495 4.670 4.120 -0.105 -0.117 0.344 7 V C -1.226 174.797 176.094 -0.118 0.000 1.390 7 V CA -2.016 60.206 62.300 -0.129 0.000 1.177 7 V CB -0.794 30.971 31.823 -0.098 0.000 1.163 7 V HN 0.014 7.997 8.190 -0.344 0.000 0.484 8 R N -0.230 120.193 120.500 -0.129 0.000 2.843 8 R HA 0.100 4.397 4.340 -0.073 0.000 0.232 8 R C -1.144 175.117 176.300 -0.066 0.000 1.305 8 R CA -1.655 54.394 56.100 -0.085 0.000 1.096 8 R CB 2.366 32.618 30.300 -0.081 0.000 1.455 8 R HN -0.737 7.583 8.270 -0.160 -0.146 0.520 9 V N -3.620 116.268 119.914 -0.043 0.000 2.999 9 V HA -0.053 4.037 4.120 -0.050 0.000 0.307 9 V C -0.436 175.646 176.094 -0.020 0.000 1.084 9 V CA -1.586 60.693 62.300 -0.035 0.000 1.155 9 V CB -1.664 30.147 31.823 -0.019 0.000 0.975 9 V HN 0.273 8.442 8.190 -0.035 0.000 0.490 10 P HA -0.140 4.261 4.420 -0.031 0.000 0.223 10 P C 1.586 178.933 177.300 0.078 0.000 1.144 10 P CA 2.108 65.202 63.100 -0.011 0.000 0.783 10 P CB 0.169 31.833 31.700 -0.059 0.000 0.771 11 E N -2.481 117.749 120.200 0.051 0.000 2.130 11 E HA -0.388 3.998 4.350 0.059 0.000 0.196 11 E C 1.980 178.631 176.600 0.086 0.000 0.998 11 E CA 3.544 59.979 56.400 0.059 0.000 0.806 11 E CB -0.331 29.389 29.700 0.033 0.000 0.738 11 E HN 0.530 8.850 8.360 0.022 0.054 0.459 12 Q N -2.681 117.175 119.800 0.094 0.000 2.083 12 Q HA -0.275 4.118 4.340 0.088 0.000 0.198 12 Q C 1.702 177.809 176.000 0.178 0.000 0.969 12 Q CA 2.806 58.675 55.803 0.112 0.000 0.838 12 Q CB -0.451 28.339 28.738 0.087 0.000 0.900 12 Q HN -0.700 7.603 8.270 0.077 0.012 0.436 13 Y N 2.679 123.018 120.300 0.065 0.000 2.207 13 Y HA -0.380 4.400 4.550 0.207 -0.106 0.287 13 Y C 2.098 178.092 175.900 0.157 0.000 1.156 13 Y CA 3.410 61.573 58.100 0.105 0.000 1.182 13 Y CB 0.023 38.468 38.460 -0.025 0.000 0.979 13 Y HN -0.542 7.834 8.280 0.281 0.073 0.521 14 Q N -3.424 116.538 119.800 0.270 0.000 2.135 14 Q HA -0.337 4.128 4.340 0.209 0.000 0.204 14 Q C 3.102 179.172 176.000 0.118 0.000 0.981 14 Q CA 3.098 59.010 55.803 0.180 0.000 0.856 14 Q CB -0.656 28.156 28.738 0.124 0.000 0.902 14 Q HN 0.168 8.575 8.270 0.253 0.015 0.425 15 Q N -4.007 115.851 119.800 0.096 0.000 2.165 15 Q HA -0.130 4.238 4.340 0.047 0.000 0.197 15 Q C 0.354 176.373 176.000 0.032 0.000 0.952 15 Q CA 1.517 57.354 55.803 0.056 0.000 0.848 15 Q CB 1.881 30.648 28.738 0.047 0.000 0.931 15 Q HN -0.186 8.026 8.270 0.113 0.126 0.470 16 E N -3.941 116.283 120.200 0.040 0.000 2.388 16 E HA 0.301 4.778 4.350 -0.097 -0.186 0.280 16 E C -1.825 174.790 176.600 0.024 0.000 1.019 16 E CA -0.911 55.471 56.400 -0.029 0.000 0.806 16 E CB 3.136 32.809 29.700 -0.043 0.000 1.246 16 E HN -0.393 8.014 8.360 0.079 0.000 0.443 17 H N -4.084 114.896 119.070 -0.149 0.000 2.895 17 H HA 0.467 5.096 4.556 0.121 0.000 0.373 17 H C -1.850 173.458 175.328 -0.033 0.000 1.174 17 H CA -1.941 54.053 56.048 -0.090 0.000 1.144 17 H CB 2.807 32.261 29.762 -0.514 0.000 1.793 17 H HN 1.017 8.873 8.280 -0.534 0.104 0.551 18 V N 2.666 122.661 119.914 0.136 0.000 2.584 18 V HA -0.323 3.892 4.120 -0.083 -0.145 0.303 18 V C 0.491 176.627 176.094 0.069 0.000 1.035 18 V CA 1.584 63.881 62.300 -0.005 0.000 1.172 18 V CB -0.358 31.340 31.823 -0.209 0.000 0.896 18 V HN 0.148 8.579 8.190 0.402 0.000 0.486 19 Q N 9.079 128.858 119.800 -0.034 0.000 2.244 19 Q HA -0.395 3.897 4.340 -0.080 0.000 0.276 19 Q C 0.533 176.555 176.000 0.037 0.000 1.122 19 Q CA 1.554 57.338 55.803 -0.031 0.000 0.920 19 Q CB -0.474 28.226 28.738 -0.063 0.000 1.186 19 Q HN 0.125 8.360 8.270 -0.058 0.000 0.393 20 G N 4.813 113.667 108.800 0.090 0.000 2.231 20 G HA2 -0.379 3.589 3.960 0.012 0.000 0.206 20 G HA3 -0.379 3.493 3.960 -0.147 0.000 0.206 20 G C -1.519 173.421 174.900 0.066 0.000 0.996 20 G CA -0.405 44.694 45.100 -0.002 0.000 0.645 20 G HN 0.141 8.556 8.290 0.209 0.000 0.498 21 A N 0.872 123.835 122.820 0.238 0.000 2.346 21 A HA 0.362 5.019 4.320 0.322 -0.144 0.252 21 A C -0.708 177.091 177.584 0.359 0.000 1.089 21 A CA -0.866 51.394 52.037 0.372 0.000 0.797 21 A CB 1.448 20.812 19.000 0.607 0.000 1.047 21 A HN -0.247 7.915 8.150 0.294 0.164 0.494 22 I N -5.704 115.048 120.570 0.303 0.000 2.582 22 I HA 0.348 4.625 4.170 0.179 0.000 0.292 22 I C -1.132 175.012 176.117 0.044 0.000 1.066 22 I CA -1.877 59.517 61.300 0.158 0.000 1.053 22 I CB 3.200 41.247 38.000 0.078 0.000 1.241 22 I HN -0.276 8.113 8.210 0.299 0.000 0.421 23 N N 6.944 125.473 118.700 -0.285 0.000 2.420 23 N HA 0.098 4.908 4.740 -0.173 -0.174 0.262 23 N C -1.000 174.386 175.510 -0.208 0.000 1.144 23 N CA 0.704 53.543 53.050 -0.351 0.000 0.952 23 N CB 0.476 38.507 38.487 -0.760 0.000 1.081 23 N HN 0.369 8.434 8.380 -0.527 0.000 0.480 24 I N 6.452 126.947 120.570 -0.125 0.000 2.719 24 I HA 0.287 4.392 4.170 -0.108 0.000 0.275 24 I C -2.057 174.005 176.117 -0.091 0.000 1.228 24 I CA -2.685 58.556 61.300 -0.098 0.000 1.035 24 I CB 1.518 39.475 38.000 -0.071 0.000 1.286 24 I HN 0.837 8.879 8.210 -0.102 0.107 0.531 25 P HA -0.034 4.456 4.420 -0.087 -0.122 0.267 25 P C 0.706 177.965 177.300 -0.069 0.000 1.201 25 P CA -0.305 62.747 63.100 -0.081 0.000 0.775 25 P CB 0.487 32.143 31.700 -0.074 0.000 0.854 26 L N 2.616 123.801 121.223 -0.064 0.000 2.089 26 L HA -0.408 3.896 4.340 -0.060 0.000 0.213 26 L C 1.308 178.149 176.870 -0.048 0.000 1.079 26 L CA 3.244 58.051 54.840 -0.055 0.000 0.758 26 L CB 0.082 42.112 42.059 -0.048 0.000 0.891 26 L HN 0.270 8.380 8.230 -0.067 0.079 0.433 27 K N -4.259 116.115 120.400 -0.044 0.000 2.362 27 K HA -0.239 4.061 4.320 -0.032 0.000 0.200 27 K C 0.805 177.382 176.600 -0.038 0.000 1.046 27 K CA 2.173 58.437 56.287 -0.037 0.000 0.952 27 K CB -0.535 31.944 32.500 -0.035 0.000 0.753 27 K HN 0.100 8.300 8.250 -0.046 0.022 0.466 28 E N -3.779 116.394 120.200 -0.046 0.000 2.603 28 E HA 0.135 4.461 4.350 -0.039 0.000 0.224 28 E C 1.046 177.614 176.600 -0.052 0.000 0.896 28 E CA 0.028 56.400 56.400 -0.046 0.000 1.224 28 E CB 2.233 31.903 29.700 -0.050 0.000 1.206 28 E HN -0.039 8.110 8.360 -0.052 0.179 0.576 29 V N 2.470 122.347 119.914 -0.061 0.000 2.453 29 V HA -0.459 3.615 4.120 -0.077 0.000 0.252 29 V C 0.455 176.502 176.094 -0.078 0.000 1.068 29 V CA 4.056 66.311 62.300 -0.076 0.000 1.070 29 V CB -0.158 31.613 31.823 -0.085 0.000 0.664 29 V HN 0.026 8.180 8.190 -0.060 0.000 0.461 30 K N -3.688 116.676 120.400 -0.060 0.000 2.152 30 K HA -0.325 3.962 4.320 -0.056 0.000 0.206 30 K C 1.345 177.927 176.600 -0.030 0.000 1.048 30 K CA 2.938 59.199 56.287 -0.045 0.000 0.933 30 K CB -0.195 32.288 32.500 -0.028 0.000 0.721 30 K HN 0.347 8.538 8.250 -0.053 0.027 0.447 31 E N -4.268 115.914 120.200 -0.031 0.000 2.290 31 E HA 0.088 4.432 4.350 -0.010 0.000 0.199 31 E C 1.733 178.317 176.600 -0.026 0.000 0.912 31 E CA 1.641 58.028 56.400 -0.021 0.000 0.924 31 E CB 1.042 30.730 29.700 -0.020 0.000 0.901 31 E HN -0.475 7.738 8.360 -0.037 0.124 0.487 32 R N -0.097 120.379 120.500 -0.039 0.000 2.240 32 R HA -0.050 4.269 4.340 -0.035 0.000 0.203 32 R C 2.217 178.488 176.300 -0.048 0.000 1.011 32 R CA 2.433 58.508 56.100 -0.043 0.000 1.007 32 R CB 0.126 30.396 30.300 -0.051 0.000 0.911 32 R HN -0.086 8.158 8.270 -0.044 0.000 0.468 33 I N 0.480 121.013 120.570 -0.061 0.000 2.335 33 I HA -0.458 3.662 4.170 -0.084 0.000 0.251 33 I C 0.320 176.424 176.117 -0.023 0.000 1.129 33 I CA 2.254 63.510 61.300 -0.074 0.000 1.402 33 I CB -0.093 37.814 38.000 -0.154 0.000 1.069 33 I HN 0.009 8.151 8.210 -0.066 0.028 0.424 34 A N -3.022 119.799 122.820 0.002 0.000 1.972 34 A HA -0.196 4.154 4.320 0.051 0.000 0.219 34 A C 1.229 178.810 177.584 -0.005 0.000 1.169 34 A CA 3.006 55.056 52.037 0.020 0.000 0.635 34 A CB -0.525 18.488 19.000 0.021 0.000 0.810 34 A HN -0.441 7.690 8.150 -0.005 0.016 0.446 35 T N -2.423 112.119 114.554 -0.020 0.000 3.035 35 T HA -0.122 4.215 4.350 -0.021 0.000 0.259 35 T C 1.103 175.774 174.700 -0.047 0.000 1.078 35 T CA 2.157 64.241 62.100 -0.027 0.000 1.132 35 T CB 0.061 68.915 68.868 -0.024 0.000 0.900 35 T HN -0.615 7.497 8.240 -0.023 0.114 0.480 36 A N 2.149 124.930 122.820 -0.065 0.000 1.898 36 A HA -0.104 4.166 4.320 -0.083 0.000 0.214 36 A C -0.288 177.165 177.584 -0.218 0.000 1.183 36 A CA 1.890 53.863 52.037 -0.106 0.000 0.622 36 A CB 0.989 19.937 19.000 -0.086 0.000 0.824 36 A HN -0.122 7.904 8.150 -0.055 0.091 0.444 37 V N -3.158 116.657 119.914 -0.166 0.000 2.558 37 V HA 0.412 4.339 4.120 -0.323 0.000 0.261 37 V C -2.030 174.046 176.094 -0.030 0.000 0.958 37 V CA -3.091 59.097 62.300 -0.186 0.000 0.852 37 V CB 1.122 32.854 31.823 -0.152 0.000 1.067 37 V HN -0.119 7.914 8.190 -0.088 0.105 0.468 38 P HA 0.059 4.629 4.420 0.015 -0.141 0.220 38 P C -0.507 176.805 177.300 0.019 0.000 1.148 38 P CA 0.943 64.046 63.100 0.005 0.000 0.803 38 P CB 0.212 31.911 31.700 -0.002 0.000 0.782 39 D N -1.050 119.365 120.400 0.024 0.000 2.443 39 D HA 0.132 4.775 4.640 0.004 0.000 0.221 39 D C 0.173 176.494 176.300 0.036 0.000 1.097 39 D CA -1.647 52.367 54.000 0.024 0.000 0.865 39 D CB -0.399 40.423 40.800 0.037 0.000 1.034 39 D HN 0.054 8.399 8.370 0.019 0.036 0.511 40 K N 6.180 126.562 120.400 -0.030 0.000 2.515 40 K HA -0.263 4.139 4.320 0.137 0.000 0.196 40 K C 0.706 177.208 176.600 -0.163 0.000 1.038 40 K CA 1.713 57.910 56.287 -0.151 0.000 0.967 40 K CB -0.840 31.265 32.500 -0.659 0.000 0.780 40 K HN 0.395 8.612 8.250 -0.054 0.000 0.483 41 N N 0.691 119.351 118.700 -0.066 0.000 2.457 41 N HA -0.065 4.623 4.740 -0.086 0.000 0.180 41 N C -0.786 174.830 175.510 0.177 0.000 1.050 41 N CA 0.617 53.666 53.050 -0.001 0.000 0.906 41 N CB 0.884 39.365 38.487 -0.011 0.000 0.968 41 N HN -0.596 7.924 8.380 -0.039 -0.163 0.445 42 D N -0.835 119.664 120.400 0.165 0.000 2.382 42 D HA -0.101 4.657 4.640 0.195 0.000 0.240 42 D C -0.248 176.210 176.300 0.262 0.000 1.146 42 D CA 1.063 55.188 54.000 0.209 0.000 0.897 42 D CB 1.047 41.971 40.800 0.206 0.000 1.197 42 D HN -0.529 7.809 8.370 0.117 0.101 0.432 43 T N 3.994 118.680 114.554 0.220 0.000 2.870 43 T HA 0.069 4.771 4.350 0.257 -0.197 0.300 43 T C -0.551 174.287 174.700 0.231 0.000 0.989 43 T CA 1.333 63.554 62.100 0.203 0.000 1.139 43 T CB 0.109 69.035 68.868 0.097 0.000 0.920 43 T HN -0.248 8.096 8.240 0.173 0.000 0.537 44 V N 6.632 126.672 119.914 0.210 0.000 2.444 44 V HA 0.536 4.971 4.120 0.191 -0.200 0.294 44 V C -1.644 174.494 176.094 0.074 0.000 1.022 44 V CA -1.579 60.816 62.300 0.158 0.000 0.850 44 V CB 1.849 33.750 31.823 0.129 0.000 0.992 44 V HN 0.924 9.142 8.190 0.224 0.106 0.426 45 K N 7.398 127.781 120.400 -0.030 0.000 2.307 45 K HA 0.762 5.277 4.320 -0.028 -0.212 0.263 45 K C -1.071 175.541 176.600 0.020 0.000 0.973 45 K CA -1.344 54.880 56.287 -0.105 0.000 0.846 45 K CB 2.037 34.281 32.500 -0.427 0.000 1.100 45 K HN 0.995 9.107 8.250 -0.052 0.108 0.438 46 V N 1.038 120.999 119.914 0.079 0.000 2.630 46 V HA 1.070 5.515 4.120 0.209 -0.199 0.305 46 V C -1.294 174.944 176.094 0.239 0.000 1.046 46 V CA -3.336 59.050 62.300 0.144 0.000 0.934 46 V CB 2.016 33.863 31.823 0.040 0.000 1.003 46 V HN 0.683 8.901 8.190 0.048 0.000 0.451 47 Y N -0.869 119.453 120.300 0.037 0.000 2.638 47 Y HA 0.943 5.640 4.550 0.019 -0.136 0.335 47 Y C -2.073 173.858 175.900 0.052 0.000 1.155 47 Y CA -2.254 55.868 58.100 0.038 0.000 1.046 47 Y CB 2.823 41.311 38.460 0.047 0.000 1.303 47 Y HN -0.065 8.300 8.280 0.143 0.000 0.460 48 C N -4.510 114.680 119.300 -0.184 0.000 3.316 48 C HA 0.685 4.890 4.460 -0.425 0.000 0.360 48 C C 0.042 175.008 174.990 -0.039 0.000 1.560 48 C CA -3.018 55.865 59.018 -0.224 0.000 1.229 48 C CB 3.318 30.979 27.740 -0.132 0.000 1.823 48 C HN -0.293 7.971 8.230 0.056 0.000 0.440 49 N N 0.921 119.607 118.700 -0.023 0.000 2.223 49 N HA -0.313 4.472 4.740 0.061 -0.008 0.185 49 N C 0.019 175.551 175.510 0.036 0.000 1.016 49 N CA 2.905 55.971 53.050 0.028 0.000 0.863 49 N CB -0.059 38.440 38.487 0.020 0.000 0.983 49 N HN 0.254 8.655 8.380 -0.054 -0.053 0.429 50 A N -5.510 117.323 122.820 0.021 0.000 2.551 50 A HA 0.348 4.684 4.320 0.027 0.000 0.252 50 A C 0.703 178.302 177.584 0.024 0.000 1.199 50 A CA -0.420 51.630 52.037 0.022 0.000 0.972 50 A CB 0.926 19.933 19.000 0.011 0.000 1.153 50 A HN -0.794 7.331 8.150 0.005 0.029 0.559 51 G N -0.411 108.407 108.800 0.030 0.000 2.347 51 G HA2 -0.482 3.656 3.960 0.051 0.000 0.247 51 G HA3 -0.482 3.499 3.960 0.035 0.000 0.247 51 G C 0.442 175.354 174.900 0.019 0.000 1.037 51 G CA 1.541 46.662 45.100 0.035 0.000 0.622 51 G HN -0.047 8.261 8.290 0.029 0.000 0.521 52 R N 1.981 122.487 120.500 0.010 0.000 2.066 52 R HA -0.222 4.122 4.340 0.007 0.000 0.232 52 R C 1.245 177.543 176.300 -0.003 0.000 1.131 52 R CA 2.782 58.885 56.100 0.004 0.000 0.955 52 R CB -0.255 30.047 30.300 0.003 0.000 0.851 52 R HN -0.318 7.837 8.270 0.010 0.121 0.432 53 Q N -1.993 117.800 119.800 -0.012 0.000 2.230 53 Q HA -0.174 4.155 4.340 -0.020 0.000 0.202 53 Q C 2.192 178.175 176.000 -0.028 0.000 0.963 53 Q CA 2.801 58.590 55.803 -0.023 0.000 0.866 53 Q CB -0.122 28.596 28.738 -0.033 0.000 0.931 53 Q HN 0.004 8.267 8.270 -0.011 0.000 0.452 54 S N 0.441 116.126 115.700 -0.024 0.000 2.383 54 S HA -0.365 4.088 4.470 -0.030 0.000 0.227 54 S C 2.045 176.644 174.600 -0.001 0.000 1.026 54 S CA 2.953 61.145 58.200 -0.013 0.000 0.981 54 S CB -0.713 62.495 63.200 0.013 0.000 0.818 54 S HN -0.487 7.813 8.310 -0.018 0.000 0.472 55 G N 1.772 110.575 108.800 0.005 0.000 2.476 55 G HA2 -0.359 3.608 3.960 0.013 0.000 0.218 55 G HA3 -0.359 3.636 3.960 0.008 -0.030 0.218 55 G C 1.056 175.957 174.900 0.000 0.000 1.164 55 G CA 1.997 47.101 45.100 0.007 0.000 0.768 55 G HN -0.217 7.987 8.290 0.006 0.090 0.560 56 Q N 2.225 122.021 119.800 -0.007 0.000 2.050 56 Q HA -0.407 3.929 4.340 -0.006 0.000 0.202 56 Q C 2.508 178.497 176.000 -0.019 0.000 0.980 56 Q CA 2.870 58.667 55.803 -0.011 0.000 0.840 56 Q CB -0.097 28.633 28.738 -0.015 0.000 0.898 56 Q HN -0.145 8.053 8.270 -0.008 0.067 0.424 57 A N -0.021 122.781 122.820 -0.029 0.000 1.940 57 A HA -0.375 3.914 4.320 -0.051 0.000 0.219 57 A C 1.566 179.121 177.584 -0.047 0.000 1.176 57 A CA 3.392 55.401 52.037 -0.046 0.000 0.631 57 A CB -0.937 18.030 19.000 -0.056 0.000 0.814 57 A HN 0.382 8.407 8.150 -0.028 0.108 0.446 58 K N -1.242 119.143 120.400 -0.024 0.000 2.057 58 K HA -0.316 3.989 4.320 -0.026 0.000 0.207 58 K C 2.293 178.897 176.600 0.006 0.000 1.049 58 K CA 3.134 59.417 56.287 -0.008 0.000 0.931 58 K CB -0.246 32.263 32.500 0.014 0.000 0.714 58 K HN 0.079 8.219 8.250 -0.014 0.101 0.440 59 E N -0.768 119.436 120.200 0.006 0.000 2.072 59 E HA -0.283 4.083 4.350 0.027 0.000 0.191 59 E C 2.542 179.151 176.600 0.014 0.000 0.985 59 E CA 3.167 59.576 56.400 0.015 0.000 0.801 59 E CB -0.101 29.605 29.700 0.010 0.000 0.750 59 E HN -0.585 7.698 8.360 0.001 0.078 0.452 60 I N 0.306 120.872 120.570 -0.006 0.000 2.163 60 I HA -0.529 3.642 4.170 0.002 0.000 0.243 60 I C 2.181 178.295 176.117 -0.004 0.000 1.085 60 I CA 4.462 65.755 61.300 -0.011 0.000 1.347 60 I CB -0.159 37.820 38.000 -0.035 0.000 1.044 60 I HN 0.048 8.249 8.210 -0.015 0.000 0.408 61 L N -1.521 119.672 121.223 -0.050 0.000 2.017 61 L HA -0.459 3.803 4.340 -0.130 0.000 0.208 61 L C 2.473 179.485 176.870 0.237 0.000 1.073 61 L CA 3.235 58.022 54.840 -0.089 0.000 0.745 61 L CB -0.664 41.130 42.059 -0.443 0.000 0.894 61 L HN 0.168 8.358 8.230 -0.067 0.000 0.432 62 S N -0.098 115.698 115.700 0.159 0.000 2.387 62 S HA -0.358 4.235 4.470 0.205 0.000 0.230 62 S C 2.627 177.297 174.600 0.117 0.000 1.035 62 S CA 3.098 61.390 58.200 0.154 0.000 1.014 62 S CB -0.157 63.094 63.200 0.086 0.000 0.836 62 S HN 0.231 8.413 8.310 0.081 0.177 0.466 63 E N 1.834 122.088 120.200 0.089 0.000 2.106 63 E HA -0.242 4.136 4.350 0.048 0.000 0.192 63 E C 1.339 177.988 176.600 0.082 0.000 0.984 63 E CA 2.645 59.084 56.400 0.064 0.000 0.806 63 E CB 0.004 29.729 29.700 0.041 0.000 0.750 63 E HN -0.111 8.214 8.360 0.074 0.079 0.458 64 M N -4.046 115.639 119.600 0.141 0.000 2.632 64 M HA -0.072 4.477 4.480 0.114 0.000 0.256 64 M C 0.160 176.558 176.300 0.164 0.000 1.080 64 M CA -0.087 55.327 55.300 0.191 0.000 1.084 64 M CB 0.038 32.812 32.600 0.291 0.000 1.439 64 M HN -0.427 7.858 8.290 0.151 0.096 0.509 65 G N -3.299 105.556 108.800 0.092 0.000 2.140 65 G HA2 -0.406 3.586 3.960 -0.046 0.000 0.211 65 G HA3 -0.406 3.498 3.960 -0.093 0.000 0.211 65 G C -0.731 173.953 174.900 -0.360 0.000 1.013 65 G CA -0.308 44.741 45.100 -0.085 0.000 0.705 65 G HN -0.451 7.726 8.290 0.147 0.201 0.508 66 Y N -0.354 119.934 120.300 -0.019 0.000 2.457 66 Y HA -0.246 4.292 4.550 -0.019 0.000 0.341 66 Y C 1.310 177.181 175.900 -0.049 0.000 1.240 66 Y CA 1.210 59.298 58.100 -0.020 0.000 1.437 66 Y CB 0.513 38.975 38.460 0.003 0.000 1.328 66 Y HN -0.903 7.449 8.280 0.121 0.000 0.588 67 T N 0.484 114.872 114.554 -0.277 0.000 2.990 67 T HA 0.049 4.274 4.350 -0.207 0.000 0.249 67 T C 0.326 174.882 174.700 -0.240 0.000 1.039 67 T CA 1.498 63.427 62.100 -0.285 0.000 1.036 67 T CB 0.949 69.560 68.868 -0.428 0.000 0.994 67 T HN 0.260 8.272 8.240 -0.381 0.000 0.489 68 H N 1.616 120.743 119.070 0.096 0.000 2.779 68 H HA 0.242 4.848 4.556 0.083 0.000 0.230 68 H C -2.194 173.224 175.328 0.149 0.000 1.365 68 H CA -1.427 54.685 56.048 0.107 0.000 1.086 68 H CB 1.073 30.889 29.762 0.089 0.000 2.038 68 H HN -0.282 8.091 8.280 0.154 0.000 0.558 69 V N -0.232 119.852 119.914 0.283 0.000 2.644 69 V HA 0.483 4.922 4.120 0.182 -0.209 0.295 69 V C -0.600 175.574 176.094 0.133 0.000 1.053 69 V CA -1.378 61.038 62.300 0.194 0.000 0.987 69 V CB 0.960 32.875 31.823 0.154 0.000 1.006 69 V HN -0.274 8.072 8.190 0.260 0.000 0.472 70 E N 2.754 123.006 120.200 0.087 0.000 2.304 70 E HA 0.224 4.612 4.350 0.064 0.000 0.277 70 E C -2.292 174.332 176.600 0.039 0.000 0.898 70 E CA -1.602 54.834 56.400 0.060 0.000 0.764 70 E CB 4.058 33.790 29.700 0.053 0.000 1.216 70 E HN 0.626 9.032 8.360 0.076 0.000 0.419 71 N N 5.522 124.244 118.700 0.036 0.000 2.405 71 N HA 0.049 4.981 4.740 0.047 -0.164 0.260 71 N C 0.201 175.728 175.510 0.030 0.000 1.152 71 N CA 0.078 53.151 53.050 0.037 0.000 0.948 71 N CB -0.025 38.482 38.487 0.033 0.000 1.111 71 N HN 0.375 8.777 8.380 0.037 0.000 0.485 72 A N 5.846 128.684 122.820 0.030 0.000 1.969 72 A HA -0.091 4.213 4.320 -0.027 0.000 0.218 72 A C -0.350 177.242 177.584 0.013 0.000 1.169 72 A CA 1.607 53.641 52.037 -0.006 0.000 0.635 72 A CB 0.465 19.431 19.000 -0.057 0.000 0.810 72 A HN 0.709 8.894 8.150 0.058 0.000 0.445 73 G N -3.923 104.911 108.800 0.057 0.000 2.247 73 G HA2 -0.138 3.847 3.960 0.042 0.000 0.229 73 G HA3 -0.138 3.843 3.960 0.035 0.000 0.229 73 G C -2.849 172.111 174.900 0.101 0.000 1.345 73 G CA -0.711 44.422 45.100 0.055 0.000 1.100 73 G HN -0.468 8.144 8.290 0.086 -0.270 0.473 74 G N -2.298 106.556 108.800 0.091 0.000 2.491 74 G HA2 0.509 4.717 3.960 0.139 0.000 0.327 74 G HA3 0.509 4.519 3.960 0.084 0.000 0.327 74 G C 0.186 175.194 174.900 0.179 0.000 1.189 74 G CA -2.045 43.129 45.100 0.123 0.000 0.956 74 G HN -0.268 8.059 8.290 0.061 0.000 0.491 75 L N 0.572 121.947 121.223 0.254 0.000 2.129 75 L HA -0.362 4.233 4.340 0.425 0.000 0.212 75 L C 0.758 177.695 176.870 0.113 0.000 1.087 75 L CA 2.889 57.903 54.840 0.289 0.000 0.757 75 L CB 0.208 42.430 42.059 0.272 0.000 0.896 75 L HN 0.437 8.692 8.230 0.213 0.102 0.434 76 K N -5.328 115.119 120.400 0.078 0.000 2.211 76 K HA -0.272 4.065 4.320 0.028 0.000 0.203 76 K C 1.148 177.756 176.600 0.012 0.000 1.050 76 K CA 2.383 58.691 56.287 0.035 0.000 0.945 76 K CB -0.491 32.027 32.500 0.030 0.000 0.732 76 K HN -0.122 8.160 8.250 0.089 0.022 0.451 77 D N -1.765 118.645 120.400 0.016 0.000 2.201 77 D HA -0.027 4.607 4.640 -0.010 0.000 0.209 77 D C 0.433 176.709 176.300 -0.041 0.000 0.961 77 D CA 0.806 54.802 54.000 -0.007 0.000 0.861 77 D CB 1.285 42.087 40.800 0.004 0.000 0.997 77 D HN -0.226 7.990 8.370 0.042 0.179 0.486 78 I N 0.135 120.667 120.570 -0.064 0.000 2.668 78 I HA -0.230 3.849 4.170 -0.151 0.000 0.285 78 I C -0.484 175.558 176.117 -0.125 0.000 1.168 78 I CA 1.130 62.343 61.300 -0.145 0.000 1.424 78 I CB 0.408 38.247 38.000 -0.268 0.000 1.377 78 I HN -0.624 7.571 8.210 -0.026 0.000 0.560 79 A N 6.712 129.456 122.820 -0.128 0.000 2.708 79 A HA 0.143 4.416 4.320 -0.079 0.000 0.293 79 A C -0.986 176.533 177.584 -0.108 0.000 1.303 79 A CA -0.305 51.674 52.037 -0.097 0.000 0.949 79 A CB -0.318 18.637 19.000 -0.074 0.000 1.121 79 A HN 0.310 8.376 8.150 -0.141 0.000 0.542 80 M N -0.031 119.485 119.600 -0.140 0.000 2.368 80 M HA 0.304 4.724 4.480 -0.099 0.000 0.311 80 M C -1.985 174.263 176.300 -0.087 0.000 1.168 80 M CA -2.388 52.841 55.300 -0.117 0.000 1.044 80 M CB -0.095 32.420 32.600 -0.141 0.000 1.506 80 M HN -0.584 7.515 8.290 -0.166 0.091 0.475 81 P HA -0.122 4.257 4.420 -0.069 0.000 0.267 81 P C -1.480 175.763 177.300 -0.094 0.000 1.201 81 P CA 0.107 63.164 63.100 -0.071 0.000 0.775 81 P CB 0.260 31.924 31.700 -0.060 0.000 0.854 82 K N 0.922 121.251 120.400 -0.118 0.000 2.435 82 K HA 0.710 5.052 4.320 -0.214 -0.151 0.251 82 K C -1.378 175.082 176.600 -0.233 0.000 0.954 82 K CA -1.319 54.860 56.287 -0.180 0.000 0.820 82 K CB 3.925 36.346 32.500 -0.131 0.000 1.292 82 K HN -0.075 8.114 8.250 -0.102 0.000 0.436 83 V N -0.930 118.732 119.914 -0.420 0.000 3.078 83 V HA 0.531 4.513 4.120 -0.229 0.000 0.311 83 V C -1.750 174.057 176.094 -0.479 0.000 1.138 83 V CA -2.344 59.715 62.300 -0.401 0.000 1.007 83 V CB 4.443 36.032 31.823 -0.390 0.000 1.045 83 V HN 0.733 8.548 8.190 -0.624 0.000 0.432 84 K N 1.066 121.344 120.400 -0.204 0.000 2.107 84 K HA -0.058 4.337 4.320 -0.051 -0.105 0.251 84 K C -0.280 176.373 176.600 0.090 0.000 1.012 84 K CA -0.529 55.724 56.287 -0.057 0.000 0.920 84 K CB 0.344 32.844 32.500 -0.001 0.000 1.033 84 K HN 0.213 8.380 8.250 -0.139 0.000 0.478 85 G N 0.000 108.902 108.800 0.171 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 4.105 3.960 0.242 0.000 0.244 85 G CA 0.000 45.237 45.100 0.229 0.000 0.502 85 G HN 0.000 8.260 8.290 0.132 0.109 0.925