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 2otr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTIETSKKF DKDLKILVKN GFDLKLLYKV VGNLATEQPL APKYKDHPLK DATA SEQUENCE GGLKDFRECH LKPDLLLVYQ IKKQENTLFL VRLGSHSELF 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 4.484 4.480 0.007 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 L N -1.854 119.374 121.223 0.008 0.000 2.289 2 L HA 0.616 5.258 4.340 0.009 -0.296 0.285 2 L C 0.050 176.926 176.870 0.010 0.000 1.049 2 L CA -0.804 54.041 54.840 0.008 0.000 0.804 2 L CB 1.012 43.073 42.059 0.004 0.000 1.195 2 L HN 0.046 8.279 8.230 0.006 0.000 0.428 3 T N 2.748 117.312 114.554 0.016 0.000 2.681 3 T HA -0.080 4.294 4.350 0.041 0.000 0.333 3 T C -0.727 173.981 174.700 0.013 0.000 1.049 3 T CA 0.031 62.148 62.100 0.028 0.000 1.002 3 T CB 0.584 69.470 68.868 0.030 0.000 1.161 3 T HN 0.004 8.252 8.240 0.014 0.000 0.519 4 I N -0.267 120.314 120.570 0.019 0.000 2.468 4 I HA 0.297 4.638 4.170 -0.053 -0.203 0.284 4 I C -1.277 174.834 176.117 -0.009 0.000 1.038 4 I CA -0.748 60.529 61.300 -0.038 0.000 1.083 4 I CB 1.998 39.914 38.000 -0.140 0.000 1.223 4 I HN 0.116 8.359 8.210 0.054 0.000 0.443 5 E N 6.249 126.467 120.200 0.030 0.000 2.232 5 E HA 0.409 4.790 4.350 0.051 0.000 0.264 5 E C -0.944 175.745 176.600 0.147 0.000 0.973 5 E CA -1.864 54.591 56.400 0.092 0.000 0.849 5 E CB 3.793 33.545 29.700 0.086 0.000 1.198 5 E HN 0.932 9.183 8.360 0.039 0.132 0.407 6 T N -2.405 112.266 114.554 0.196 0.000 2.906 6 T HA 0.304 4.677 4.350 0.038 0.000 0.295 6 T C -1.198 173.751 174.700 0.415 0.000 1.061 6 T CA -2.111 60.134 62.100 0.241 0.000 1.000 6 T CB 2.028 71.074 68.868 0.298 0.000 1.103 6 T HN 0.011 8.326 8.240 0.126 0.000 0.486 7 S N 1.041 117.029 115.700 0.480 0.000 2.713 7 S HA 0.263 4.990 4.470 0.429 0.000 0.296 7 S C 0.722 175.500 174.600 0.296 0.000 1.114 7 S CA -1.371 57.105 58.200 0.459 0.000 0.997 7 S CB 1.167 64.635 63.200 0.446 0.000 1.249 7 S HN 0.117 8.639 8.310 0.354 0.000 0.534 8 K N 0.366 120.896 120.400 0.217 0.000 2.029 8 K HA -0.176 4.218 4.320 0.124 0.000 0.205 8 K C 2.031 178.702 176.600 0.119 0.000 1.042 8 K CA 3.067 59.437 56.287 0.139 0.000 0.949 8 K CB -0.039 32.520 32.500 0.098 0.000 0.740 8 K HN 0.456 8.843 8.250 0.228 0.000 0.442 9 K N -0.433 120.039 120.400 0.119 0.000 2.152 9 K HA -0.337 4.003 4.320 0.034 0.000 0.206 9 K C 2.073 178.727 176.600 0.090 0.000 1.048 9 K CA 2.627 58.960 56.287 0.077 0.000 0.933 9 K CB -0.391 32.151 32.500 0.070 0.000 0.721 9 K HN -0.048 8.283 8.250 0.134 0.000 0.447 10 F N -0.574 119.376 119.950 0.001 0.000 2.102 10 F HA -0.275 4.223 4.527 -0.048 0.000 0.298 10 F C 0.787 176.573 175.800 -0.024 0.000 1.105 10 F CA 2.955 60.942 58.000 -0.021 0.000 1.239 10 F CB -0.120 38.878 39.000 -0.003 0.000 0.991 10 F HN -0.286 8.169 8.300 0.301 0.025 0.474 11 D N -1.955 118.421 120.400 -0.040 0.000 2.182 11 D HA -0.297 4.189 4.640 -0.257 0.000 0.201 11 D C 2.440 178.638 176.300 -0.170 0.000 0.986 11 D CA 3.754 57.673 54.000 -0.135 0.000 0.847 11 D CB -0.563 40.244 40.800 0.012 0.000 0.942 11 D HN -0.285 8.185 8.370 0.166 0.000 0.467 12 K N -3.410 116.917 120.400 -0.122 0.000 2.426 12 K HA -0.036 4.218 4.320 -0.110 0.000 0.193 12 K C 0.541 177.039 176.600 -0.171 0.000 1.028 12 K CA 1.647 57.862 56.287 -0.119 0.000 1.047 12 K CB -0.185 32.269 32.500 -0.076 0.000 0.821 12 K HN -0.759 7.321 8.250 -0.070 0.129 0.513 13 D N -0.615 119.639 120.400 -0.244 0.000 2.197 13 D HA -0.015 4.497 4.640 -0.214 0.000 0.212 13 D C 1.444 177.533 176.300 -0.353 0.000 0.963 13 D CA 2.979 56.814 54.000 -0.274 0.000 0.864 13 D CB 1.265 41.913 40.800 -0.254 0.000 1.009 13 D HN -0.384 7.606 8.370 -0.286 0.209 0.479 14 L N -0.737 120.193 121.223 -0.488 0.000 2.079 14 L HA -0.319 3.679 4.340 -0.569 0.000 0.210 14 L C 1.151 177.871 176.870 -0.249 0.000 1.081 14 L CA 3.267 57.838 54.840 -0.449 0.000 0.752 14 L CB -0.013 41.776 42.059 -0.449 0.000 0.896 14 L HN -0.395 7.461 8.230 -0.624 0.000 0.433 15 K N -1.162 119.120 120.400 -0.196 0.000 2.211 15 K HA -0.291 3.982 4.320 -0.078 0.000 0.204 15 K C 2.507 179.045 176.600 -0.104 0.000 1.047 15 K CA 2.904 59.122 56.287 -0.115 0.000 0.935 15 K CB -0.738 31.703 32.500 -0.098 0.000 0.728 15 K HN -0.545 7.555 8.250 -0.230 0.012 0.452 16 I N -2.486 117.999 120.570 -0.142 0.000 2.852 16 I HA -0.167 3.948 4.170 -0.091 0.000 0.264 16 I C 1.355 177.405 176.117 -0.111 0.000 1.179 16 I CA 0.660 61.887 61.300 -0.121 0.000 1.480 16 I CB -0.470 37.445 38.000 -0.141 0.000 1.111 16 I HN -0.428 7.516 8.210 -0.184 0.155 0.441 17 L N -0.949 120.173 121.223 -0.168 0.000 2.249 17 L HA -0.188 4.095 4.340 -0.095 0.000 0.207 17 L C 1.758 178.642 176.870 0.023 0.000 1.090 17 L CA 2.687 57.437 54.840 -0.150 0.000 0.802 17 L CB 0.046 41.824 42.059 -0.468 0.000 0.947 17 L HN -0.827 7.152 8.230 -0.228 0.114 0.453 18 V N -0.400 119.536 119.914 0.037 0.000 2.490 18 V HA -0.388 3.874 4.120 0.236 0.000 0.250 18 V C 1.777 177.910 176.094 0.064 0.000 1.061 18 V CA 4.108 66.480 62.300 0.120 0.000 1.064 18 V CB -0.455 31.420 31.823 0.086 0.000 0.670 18 V HN 0.663 8.718 8.190 -0.050 0.105 0.461 19 K N -1.225 119.188 120.400 0.021 0.000 2.076 19 K HA -0.176 4.153 4.320 0.016 0.000 0.204 19 K C 1.763 178.374 176.600 0.019 0.000 1.051 19 K CA 2.038 58.333 56.287 0.012 0.000 0.949 19 K CB -0.112 32.383 32.500 -0.008 0.000 0.726 19 K HN -0.541 7.686 8.250 -0.002 0.022 0.443 20 N N -2.686 116.025 118.700 0.019 0.000 2.250 20 N HA -0.082 4.669 4.740 0.018 0.000 0.181 20 N C 0.320 175.859 175.510 0.048 0.000 1.017 20 N CA 1.241 54.305 53.050 0.025 0.000 0.866 20 N CB 2.145 40.641 38.487 0.014 0.000 0.985 20 N HN -0.691 7.694 8.380 0.008 0.000 0.429 21 G N -1.036 107.814 108.800 0.083 0.000 2.681 21 G HA2 -0.067 3.942 3.960 0.081 0.000 0.210 21 G HA3 -0.067 3.945 3.960 0.086 0.000 0.210 21 G C -2.650 172.379 174.900 0.216 0.000 3.399 21 G CA 0.324 45.488 45.100 0.107 0.000 0.649 21 G HN 0.126 8.351 8.290 0.091 0.120 0.428 22 F N 1.885 121.829 119.950 -0.011 0.000 2.711 22 F HA 0.242 4.765 4.527 -0.006 0.000 0.313 22 F C -2.183 173.613 175.800 -0.006 0.000 1.141 22 F CA -0.890 57.104 58.000 -0.011 0.000 0.941 22 F CB 3.741 42.727 39.000 -0.023 0.000 1.349 22 F HN -0.396 8.009 8.300 0.174 0.000 0.464 23 D N 0.641 120.617 120.400 -0.706 0.000 2.419 23 D HA 0.300 4.844 4.640 -0.160 0.000 0.234 23 D C -0.536 175.598 176.300 -0.277 0.000 1.014 23 D CA -0.924 52.844 54.000 -0.387 0.000 0.919 23 D CB 3.237 43.817 40.800 -0.367 0.000 1.366 23 D HN 0.032 7.242 8.370 -1.934 0.000 0.490 24 L N 1.028 122.215 121.223 -0.059 0.000 2.084 24 L HA -0.052 4.369 4.340 0.135 0.000 0.202 24 L C 1.543 178.466 176.870 0.088 0.000 1.074 24 L CA 2.417 57.295 54.840 0.064 0.000 0.757 24 L CB 0.499 42.605 42.059 0.078 0.000 0.918 24 L HN 0.300 8.498 8.230 -0.053 0.000 0.444 25 K N -0.211 120.211 120.400 0.037 0.000 2.283 25 K HA -0.208 4.212 4.320 0.167 0.000 0.202 25 K C 1.820 178.444 176.600 0.041 0.000 1.048 25 K CA 2.456 58.785 56.287 0.071 0.000 0.948 25 K CB -0.104 32.402 32.500 0.011 0.000 0.742 25 K HN -0.118 8.129 8.250 -0.005 0.000 0.458 26 L N -1.096 120.077 121.223 -0.083 0.000 2.043 26 L HA -0.302 3.974 4.340 -0.107 0.000 0.212 26 L C 1.493 178.348 176.870 -0.026 0.000 1.075 26 L CA 3.078 57.831 54.840 -0.145 0.000 0.752 26 L CB -1.059 40.730 42.059 -0.450 0.000 0.891 26 L HN -0.176 7.923 8.230 -0.145 0.044 0.432 27 L N -1.444 119.810 121.223 0.052 0.000 1.994 27 L HA -0.405 3.997 4.340 0.103 0.000 0.208 27 L C 1.783 178.652 176.870 -0.002 0.000 1.071 27 L CA 3.309 58.198 54.840 0.081 0.000 0.745 27 L CB -0.241 41.904 42.059 0.144 0.000 0.892 27 L HN -0.750 7.506 8.230 0.053 0.006 0.431 28 Y N -4.304 116.020 120.300 0.040 0.000 2.483 28 Y HA -0.388 4.173 4.550 0.018 0.000 0.291 28 Y C 1.813 177.710 175.900 -0.005 0.000 1.143 28 Y CA 3.105 61.215 58.100 0.017 0.000 1.289 28 Y CB -0.336 38.134 38.460 0.017 0.000 0.983 28 Y HN -0.704 7.720 8.280 0.239 0.000 0.556 29 K N -1.460 119.009 120.400 0.115 0.000 2.202 29 K HA -0.051 4.305 4.320 0.061 0.000 0.201 29 K C 2.246 178.855 176.600 0.016 0.000 1.051 29 K CA 1.761 58.079 56.287 0.052 0.000 0.977 29 K CB 0.644 33.156 32.500 0.021 0.000 0.792 29 K HN -0.282 7.860 8.250 0.105 0.170 0.469 30 V N 1.917 121.831 119.914 0.001 0.000 2.809 30 V HA -0.320 3.790 4.120 -0.017 0.000 0.256 30 V C 1.077 177.142 176.094 -0.049 0.000 1.080 30 V CA 2.736 65.023 62.300 -0.020 0.000 1.102 30 V CB 0.161 31.977 31.823 -0.012 0.000 0.705 30 V HN 0.066 8.074 8.190 0.009 0.188 0.475 31 V N 0.902 120.783 119.914 -0.055 0.000 2.317 31 V HA -0.556 3.477 4.120 -0.145 0.000 0.251 31 V C 0.638 176.695 176.094 -0.061 0.000 1.065 31 V CA 4.062 66.311 62.300 -0.086 0.000 1.049 31 V CB -0.105 31.680 31.823 -0.063 0.000 0.651 31 V HN -0.343 7.789 8.190 -0.032 0.039 0.450 32 G N -3.644 105.141 108.800 -0.026 0.000 2.462 32 G HA2 -0.326 3.626 3.960 -0.014 0.000 0.220 32 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.220 32 G C 1.070 175.956 174.900 -0.023 0.000 1.121 32 G CA 2.174 47.264 45.100 -0.016 0.000 0.758 32 G HN -0.359 7.914 8.290 -0.011 0.010 0.559 33 N N 1.042 119.724 118.700 -0.031 0.000 2.415 33 N HA 0.121 4.853 4.740 -0.013 0.000 0.176 33 N C 1.935 177.419 175.510 -0.043 0.000 1.042 33 N CA 0.864 53.899 53.050 -0.025 0.000 0.902 33 N CB 0.532 39.008 38.487 -0.017 0.000 0.986 33 N HN -0.089 8.113 8.380 -0.035 0.157 0.447 34 L N 0.584 121.751 121.223 -0.093 0.000 2.109 34 L HA -0.128 4.126 4.340 -0.143 0.000 0.207 34 L C 1.689 178.492 176.870 -0.110 0.000 1.086 34 L CA 2.995 57.733 54.840 -0.170 0.000 0.760 34 L CB -0.435 41.418 42.059 -0.343 0.000 0.910 34 L HN -0.053 8.000 8.230 -0.096 0.120 0.437 35 A N -2.351 120.424 122.820 -0.075 0.000 1.968 35 A HA -0.161 4.146 4.320 -0.022 0.000 0.217 35 A C 1.129 178.713 177.584 -0.000 0.000 1.169 35 A CA 2.498 54.517 52.037 -0.030 0.000 0.638 35 A CB 0.092 19.077 19.000 -0.026 0.000 0.812 35 A HN -0.070 8.033 8.150 -0.078 0.000 0.446 36 T N -6.543 108.010 114.554 -0.002 0.000 3.031 36 T HA -0.085 4.274 4.350 0.015 0.000 0.254 36 T C 0.342 175.056 174.700 0.024 0.000 1.060 36 T CA -0.029 62.078 62.100 0.011 0.000 1.135 36 T CB 1.267 70.139 68.868 0.007 0.000 0.896 36 T HN -0.665 7.547 8.240 -0.014 0.020 0.472 37 E N -0.895 119.318 120.200 0.023 0.000 2.260 37 E HA -0.353 4.094 4.350 0.041 -0.073 0.204 37 E C -1.021 175.605 176.600 0.042 0.000 1.319 37 E CA 0.912 57.338 56.400 0.043 0.000 0.679 37 E CB -2.845 26.897 29.700 0.070 0.000 1.158 37 E HN 0.188 8.428 8.360 0.006 0.123 0.376 38 Q N -1.569 118.249 119.800 0.031 0.000 2.274 38 Q HA 0.104 4.463 4.340 0.033 0.000 0.198 38 Q C -1.143 174.878 176.000 0.035 0.000 0.955 38 Q CA 2.048 57.869 55.803 0.030 0.000 0.859 38 Q CB -0.486 28.264 28.738 0.020 0.000 0.956 38 Q HN 0.338 8.622 8.270 0.023 0.000 0.516 39 P HA 0.046 4.484 4.420 0.029 0.000 0.204 39 P C -0.524 176.807 177.300 0.051 0.000 1.214 39 P CA 0.548 63.667 63.100 0.032 0.000 0.902 39 P CB 0.108 31.819 31.700 0.018 0.000 0.733 40 L N -5.306 115.951 121.223 0.057 0.000 3.970 40 L HA -0.407 4.124 4.340 0.100 -0.131 0.425 40 L C -0.685 176.245 176.870 0.100 0.000 1.162 40 L CA 0.203 55.103 54.840 0.099 0.000 0.968 40 L CB -3.228 38.912 42.059 0.136 0.000 1.896 40 L HN 0.057 8.312 8.230 0.042 0.000 1.006 41 A N -6.769 116.070 122.820 0.031 0.000 1.935 41 A HA -0.346 3.961 4.320 -0.022 0.000 0.488 41 A C -1.640 176.001 177.584 0.095 0.000 0.501 41 A CA -0.027 52.011 52.037 0.002 0.000 0.379 41 A CB -0.825 18.059 19.000 -0.194 0.000 2.852 41 A HN 0.041 8.160 8.150 0.017 0.041 0.390 42 P HA -0.262 4.202 4.420 0.074 0.000 0.216 42 P C -0.046 177.320 177.300 0.110 0.000 1.153 42 P CA 1.453 64.601 63.100 0.080 0.000 0.858 42 P CB -0.077 31.655 31.700 0.054 0.000 0.789 43 K N -5.474 115.018 120.400 0.152 0.000 2.217 43 K HA -0.137 4.238 4.320 0.092 0.000 0.202 43 K C 0.531 177.255 176.600 0.207 0.000 1.051 43 K CA 1.720 58.108 56.287 0.168 0.000 0.952 43 K CB -0.475 32.141 32.500 0.194 0.000 0.736 43 K HN 0.207 8.534 8.250 0.144 0.009 0.453 44 Y N -1.121 119.177 120.300 -0.003 0.000 2.186 44 Y HA -0.115 4.408 4.550 -0.044 0.000 0.286 44 Y C -0.503 175.431 175.900 0.056 0.000 1.109 44 Y CA 0.430 58.525 58.100 -0.008 0.000 1.099 44 Y CB 0.730 39.172 38.460 -0.031 0.000 1.030 44 Y HN -0.999 7.404 8.280 0.439 0.140 0.495 45 K N -2.725 117.837 120.400 0.269 0.000 7.036 45 K HA -0.360 4.064 4.320 0.173 0.000 0.759 45 K C -1.526 175.235 176.600 0.267 0.000 2.417 45 K CA 0.779 57.188 56.287 0.202 0.000 1.750 45 K CB -0.943 31.637 32.500 0.134 0.000 1.984 45 K HN 0.165 8.491 8.250 0.285 0.096 0.300 46 D N 0.478 121.016 120.400 0.230 0.000 2.390 46 D HA -0.155 4.614 4.640 0.215 0.000 0.236 46 D C -0.063 176.372 176.300 0.226 0.000 1.189 46 D CA 0.830 54.953 54.000 0.204 0.000 0.887 46 D CB 0.393 41.287 40.800 0.158 0.000 1.198 46 D HN -0.143 8.341 8.370 0.189 0.000 0.444 47 H N -5.760 113.359 119.070 0.081 0.000 3.037 47 H HA 0.357 4.936 4.556 0.038 0.000 0.336 47 H C -2.721 172.618 175.328 0.018 0.000 1.323 47 H CA -2.169 53.904 56.048 0.043 0.000 1.159 47 H CB 0.058 29.841 29.762 0.034 0.000 1.882 47 H HN -0.366 7.776 8.280 -0.231 0.000 0.535 48 P HA 0.072 4.455 4.420 -0.061 0.000 0.286 48 P C -1.242 176.094 177.300 0.059 0.000 1.293 48 P CA -0.201 62.908 63.100 0.015 0.000 0.770 48 P CB 1.422 33.147 31.700 0.041 0.000 1.206 49 L N -2.090 119.158 121.223 0.041 0.000 2.515 49 L HA 0.147 4.535 4.340 0.081 0.000 0.202 49 L C -0.064 176.834 176.870 0.046 0.000 1.056 49 L CA 0.278 55.148 54.840 0.050 0.000 0.847 49 L CB 1.225 43.296 42.059 0.021 0.000 1.131 49 L HN 0.063 8.313 8.230 0.032 0.000 0.484 50 K N -3.505 116.922 120.400 0.044 0.000 0.966 50 K HA -0.247 4.097 4.320 0.040 0.000 0.755 50 K C -0.694 175.915 176.600 0.015 0.000 2.509 50 K CA 0.411 56.718 56.287 0.034 0.000 1.659 50 K CB 0.134 32.653 32.500 0.031 0.000 2.774 50 K HN -0.316 7.967 8.250 0.055 0.000 0.188 51 G N -1.252 107.554 108.800 0.011 0.000 2.392 51 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.215 51 G HA3 -0.129 3.825 3.960 -0.011 0.000 0.215 51 G C 0.251 175.146 174.900 -0.007 0.000 1.097 51 G CA 0.856 45.955 45.100 -0.003 0.000 0.840 51 G HN 0.842 9.142 8.290 0.017 0.000 0.492 52 G N -1.366 107.439 108.800 0.008 0.000 2.317 52 G HA2 -0.342 3.628 3.960 0.017 0.000 0.227 52 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.227 52 G C -0.555 174.366 174.900 0.035 0.000 1.042 52 G CA -0.391 44.716 45.100 0.012 0.000 0.623 52 G HN -0.078 8.221 8.290 0.015 0.000 0.509 53 L N 2.185 123.431 121.223 0.039 0.000 2.387 53 L HA 0.292 4.739 4.340 0.178 0.000 0.259 53 L C -0.844 176.145 176.870 0.199 0.000 1.050 53 L CA -1.239 53.682 54.840 0.136 0.000 0.922 53 L CB -0.784 41.266 42.059 -0.016 0.000 1.280 53 L HN -0.291 7.847 8.230 0.011 0.099 0.449 54 K N 0.719 121.206 120.400 0.145 0.000 2.228 54 K HA -0.174 4.195 4.320 0.081 0.000 0.202 54 K C 0.099 176.745 176.600 0.077 0.000 1.051 54 K CA 1.896 58.239 56.287 0.093 0.000 0.960 54 K CB 0.097 32.627 32.500 0.049 0.000 0.743 54 K HN 0.081 8.403 8.250 0.120 0.000 0.458 55 D N 0.997 121.446 120.400 0.082 0.000 3.032 55 D HA -0.011 4.547 4.640 -0.137 0.000 0.241 55 D C -1.548 174.472 176.300 -0.467 0.000 1.196 55 D CA 1.044 54.955 54.000 -0.150 0.000 0.927 55 D CB -1.817 38.859 40.800 -0.206 0.000 1.129 55 D HN 0.003 8.441 8.370 0.160 0.029 0.458 56 F N -1.188 118.688 119.950 -0.124 0.000 2.651 56 F HA 0.123 4.645 4.527 -0.234 -0.136 0.329 56 F C -2.229 173.417 175.800 -0.256 0.000 1.186 56 F CA -0.282 57.604 58.000 -0.190 0.000 1.046 56 F CB 3.984 42.905 39.000 -0.131 0.000 1.296 56 F HN -0.404 7.831 8.300 0.039 0.089 0.497 57 R N 0.530 120.843 120.500 -0.312 0.000 2.604 57 R HA 0.459 4.647 4.340 -0.253 0.000 0.281 57 R C -2.583 173.354 176.300 -0.604 0.000 1.020 57 R CA -0.758 55.086 56.100 -0.427 0.000 0.899 57 R CB 4.874 34.900 30.300 -0.458 0.000 1.205 57 R HN 0.365 8.355 8.270 -0.467 0.000 0.450 58 E N 3.085 123.077 120.200 -0.346 0.000 2.238 58 E HA 0.880 5.367 4.350 -0.107 -0.201 0.267 58 E C -1.444 175.144 176.600 -0.021 0.000 0.887 58 E CA -2.238 54.067 56.400 -0.158 0.000 0.769 58 E CB 4.207 33.848 29.700 -0.098 0.000 1.187 58 E HN -0.123 8.029 8.360 -0.347 0.000 0.416 59 C N 1.764 121.163 119.300 0.165 0.000 3.256 59 C HA 0.480 5.104 4.460 0.274 0.000 0.361 59 C C -2.087 172.996 174.990 0.154 0.000 1.665 59 C CA -3.333 55.826 59.018 0.235 0.000 1.445 59 C CB 3.713 31.604 27.740 0.252 0.000 2.144 59 C HN 0.600 8.833 8.230 0.198 0.115 0.448 60 H N 0.472 119.630 119.070 0.146 0.000 2.974 60 H HA 0.392 5.165 4.556 0.108 -0.153 0.285 60 H C 0.342 175.678 175.328 0.012 0.000 1.227 60 H CA -0.712 55.397 56.048 0.101 0.000 1.569 60 H CB 1.001 30.863 29.762 0.166 0.000 1.648 60 H HN 0.030 8.500 8.280 0.317 0.000 0.521 61 L N -0.062 121.206 121.223 0.074 0.000 2.042 61 L HA -0.156 4.206 4.340 0.036 0.000 0.210 61 L C -0.141 176.745 176.870 0.026 0.000 1.076 61 L CA 2.165 57.032 54.840 0.044 0.000 0.749 61 L CB 0.375 42.461 42.059 0.045 0.000 0.893 61 L HN 0.224 8.480 8.230 0.043 0.000 0.432 62 K N -2.691 117.734 120.400 0.040 0.000 2.168 62 K HA 0.349 4.667 4.320 -0.003 0.000 0.239 62 K C -0.788 175.766 176.600 -0.076 0.000 0.999 62 K CA -2.540 53.755 56.287 0.014 0.000 0.900 62 K CB 0.500 33.047 32.500 0.078 0.000 1.111 62 K HN -0.708 7.575 8.250 0.067 0.008 0.452 63 P HA -0.091 4.052 4.420 -0.462 0.000 0.230 63 P C -1.374 175.863 177.300 -0.105 0.000 1.158 63 P CA 1.765 64.736 63.100 -0.215 0.000 0.769 63 P CB 0.346 31.991 31.700 -0.092 0.000 0.807 64 D N -2.978 117.443 120.400 0.036 0.000 3.078 64 D HA 0.238 5.009 4.640 0.219 0.000 0.363 64 D C -2.260 174.148 176.300 0.180 0.000 1.391 64 D CA -0.586 53.502 54.000 0.147 0.000 0.754 64 D CB 0.425 41.293 40.800 0.114 0.000 1.238 64 D HN -0.024 8.300 8.370 0.033 0.065 0.500 65 L N -0.900 120.466 121.223 0.238 0.000 2.565 65 L HA 0.473 5.093 4.340 0.109 -0.214 0.261 65 L C -2.355 174.490 176.870 -0.042 0.000 0.932 65 L CA 0.266 55.182 54.840 0.127 0.000 0.878 65 L CB 3.974 46.077 42.059 0.074 0.000 1.333 65 L HN -0.824 7.587 8.230 0.302 0.000 0.409 66 L N 0.261 121.305 121.223 -0.299 0.000 2.440 66 L HA 0.903 4.279 4.340 -1.861 -0.153 0.262 66 L C -0.826 175.865 176.870 -0.299 0.000 1.072 66 L CA -1.966 52.374 54.840 -0.833 0.000 0.798 66 L CB 1.717 43.461 42.059 -0.526 0.000 1.307 66 L HN 0.955 9.021 8.230 -0.098 0.105 0.475 67 L N -1.232 119.873 121.223 -0.197 0.000 2.811 67 L HA 0.398 4.963 4.340 0.012 -0.217 0.251 67 L C -2.022 174.926 176.870 0.131 0.000 0.971 67 L CA -0.233 54.605 54.840 -0.004 0.000 0.990 67 L CB 3.122 45.180 42.059 -0.002 0.000 1.320 67 L HN 0.015 8.087 8.230 -0.263 0.000 0.473 68 V N 7.019 126.977 119.914 0.074 0.000 2.546 68 V HA 0.313 4.561 4.120 -0.027 -0.144 0.284 68 V C -1.028 175.098 176.094 0.053 0.000 1.050 68 V CA -0.584 61.735 62.300 0.032 0.000 0.981 68 V CB 0.654 32.473 31.823 -0.007 0.000 0.990 68 V HN 0.004 8.109 8.190 0.038 0.108 0.474 69 Y N 1.285 121.471 120.300 -0.191 0.000 2.670 69 Y HA 0.458 4.847 4.550 -0.471 -0.121 0.334 69 Y C -2.991 172.722 175.900 -0.312 0.000 1.185 69 Y CA -2.296 55.611 58.100 -0.322 0.000 1.053 69 Y CB 2.473 40.759 38.460 -0.291 0.000 1.298 69 Y HN 0.730 8.704 8.280 -0.510 0.000 0.459 70 Q N 0.346 119.975 119.800 -0.284 0.000 2.263 70 Q HA 0.350 4.423 4.340 -0.444 0.000 0.266 70 Q C -2.365 173.572 176.000 -0.105 0.000 1.002 70 Q CA -1.460 54.128 55.803 -0.359 0.000 0.790 70 Q CB 4.197 32.576 28.738 -0.598 0.000 1.272 70 Q HN 0.769 8.782 8.270 -0.248 0.108 0.435 71 I N 4.728 125.249 120.570 -0.081 0.000 2.662 71 I HA 0.194 4.520 4.170 0.042 -0.131 0.291 71 I C 0.422 176.524 176.117 -0.024 0.000 1.046 71 I CA -2.295 59.003 61.300 -0.004 0.000 1.361 71 I CB 0.202 38.210 38.000 0.014 0.000 1.429 71 I HN 0.241 8.361 8.210 -0.150 0.000 0.558 72 K N 2.607 123.009 120.400 0.003 0.000 2.646 72 K HA 0.447 4.755 4.320 -0.020 0.000 0.210 72 K C 0.063 176.661 176.600 -0.003 0.000 1.020 72 K CA -1.519 54.765 56.287 -0.005 0.000 1.040 72 K CB -0.361 32.140 32.500 0.002 0.000 1.253 72 K HN -0.098 8.163 8.250 0.019 0.000 0.532 73 K N 4.629 125.025 120.400 -0.006 0.000 2.281 73 K HA -0.343 3.977 4.320 0.001 0.000 0.203 73 K C 0.585 177.183 176.600 -0.003 0.000 1.046 73 K CA 2.464 58.750 56.287 -0.003 0.000 0.938 73 K CB -1.084 31.415 32.500 -0.003 0.000 0.737 73 K HN 0.663 8.906 8.250 -0.011 0.000 0.458 74 Q N -0.932 118.864 119.800 -0.006 0.000 2.197 74 Q HA -0.211 4.125 4.340 -0.005 0.000 0.207 74 Q C 0.752 176.748 176.000 -0.006 0.000 0.984 74 Q CA 1.920 57.719 55.803 -0.007 0.000 0.869 74 Q CB -0.395 28.337 28.738 -0.010 0.000 0.906 74 Q HN 0.385 8.601 8.270 -0.008 0.049 0.426 75 E N -5.970 114.226 120.200 -0.006 0.000 2.862 75 E HA 0.118 4.465 4.350 -0.005 0.000 0.204 75 E C -1.058 175.541 176.600 -0.001 0.000 0.966 75 E CA -1.557 54.839 56.400 -0.005 0.000 1.257 75 E CB 1.146 30.839 29.700 -0.011 0.000 1.053 75 E HN -0.500 7.828 8.360 -0.006 0.028 0.487 76 N N 1.043 119.743 118.700 0.001 0.000 2.614 76 N HA -0.374 4.369 4.740 0.006 0.000 0.276 76 N C -1.847 173.668 175.510 0.008 0.000 1.119 76 N CA 1.443 54.496 53.050 0.005 0.000 0.742 76 N CB -0.682 37.808 38.487 0.005 0.000 0.900 76 N HN -0.071 8.166 8.380 -0.000 0.143 0.549 77 T N 0.817 115.378 114.554 0.012 0.000 2.909 77 T HA 0.277 4.734 4.350 0.014 -0.098 0.299 77 T C -2.867 171.853 174.700 0.034 0.000 1.073 77 T CA -0.078 62.033 62.100 0.018 0.000 0.999 77 T CB 3.579 72.455 68.868 0.012 0.000 1.098 77 T HN -0.494 7.754 8.240 0.012 0.000 0.477 78 L N 4.772 126.012 121.223 0.028 0.000 2.297 78 L HA 0.290 4.658 4.340 0.046 0.000 0.277 78 L C -2.258 174.648 176.870 0.060 0.000 1.040 78 L CA -0.992 53.861 54.840 0.021 0.000 0.867 78 L CB 1.051 43.079 42.059 -0.052 0.000 1.244 78 L HN 0.707 8.812 8.230 0.016 0.134 0.433 79 F N 7.589 127.493 119.950 -0.076 0.000 2.404 79 F HA 0.448 4.899 4.527 -0.126 0.000 0.358 79 F C -2.194 173.536 175.800 -0.116 0.000 1.120 79 F CA -3.377 54.560 58.000 -0.104 0.000 1.144 79 F CB 0.735 39.684 39.000 -0.084 0.000 1.133 79 F HN -0.181 8.230 8.300 0.186 0.000 0.495 80 L N 6.498 127.480 121.223 -0.401 0.000 2.475 80 L HA -0.184 3.907 4.340 -0.416 0.000 0.253 80 L C -0.710 175.592 176.870 -0.947 0.000 1.198 80 L CA 0.961 55.402 54.840 -0.666 0.000 0.814 80 L CB 0.230 41.691 42.059 -0.996 0.000 1.134 80 L HN -0.124 7.925 8.230 -0.125 0.105 0.478 81 V N -0.812 118.756 119.914 -0.577 0.000 3.658 81 V HA 0.166 4.018 4.120 -0.446 0.000 0.197 81 V C -1.225 174.839 176.094 -0.050 0.000 1.295 81 V CA 0.906 62.995 62.300 -0.352 0.000 1.298 81 V CB 2.396 34.089 31.823 -0.217 0.000 1.347 81 V HN 0.828 8.763 8.190 -0.426 0.000 0.548 82 R N -3.178 117.333 120.500 0.018 0.000 2.912 82 R HA 0.239 4.719 4.340 0.234 0.000 0.262 82 R C -2.191 174.218 176.300 0.182 0.000 1.057 82 R CA -2.076 54.108 56.100 0.140 0.000 0.981 82 R CB 3.413 33.750 30.300 0.061 0.000 1.201 82 R HN -0.457 7.680 8.270 -0.035 0.112 0.484 83 L N -0.075 121.233 121.223 0.142 0.000 2.735 83 L HA 0.229 4.777 4.340 0.019 -0.197 0.258 83 L C -1.888 174.930 176.870 -0.087 0.000 0.920 83 L CA 0.083 54.958 54.840 0.058 0.000 0.958 83 L CB 3.231 45.424 42.059 0.225 0.000 1.499 83 L HN 0.244 8.528 8.230 0.089 0.000 0.441 84 G N 3.386 112.123 108.800 -0.105 0.000 2.288 84 G HA2 0.037 3.882 3.960 -0.191 0.000 0.227 84 G HA3 0.037 3.918 3.960 -0.131 0.000 0.227 84 G C -3.198 171.688 174.900 -0.022 0.000 1.339 84 G CA 0.020 45.048 45.100 -0.121 0.000 1.057 84 G HN -0.273 7.966 8.290 -0.085 0.000 0.470 85 S N -0.292 115.414 115.700 0.011 0.000 2.569 85 S HA 0.439 5.003 4.470 0.156 0.000 0.280 85 S C 0.236 174.915 174.600 0.132 0.000 1.111 85 S CA -3.368 54.895 58.200 0.105 0.000 0.887 85 S CB 2.084 65.347 63.200 0.106 0.000 1.095 85 S HN -0.109 8.182 8.310 -0.031 0.000 0.476 86 H N 6.025 125.168 119.070 0.122 0.000 2.352 86 H HA -0.221 4.448 4.556 0.189 0.000 0.299 86 H C 1.536 176.961 175.328 0.162 0.000 1.097 86 H CA 4.338 60.478 56.048 0.153 0.000 1.311 86 H CB 0.267 30.106 29.762 0.128 0.000 1.377 86 H HN 0.721 9.198 8.280 0.328 0.000 0.504 87 S N -2.164 113.683 115.700 0.245 0.000 2.406 87 S HA -0.183 4.524 4.470 0.206 -0.114 0.228 87 S C 0.951 175.613 174.600 0.104 0.000 1.020 87 S CA 2.329 60.632 58.200 0.173 0.000 0.965 87 S CB -0.077 63.203 63.200 0.134 0.000 0.798 87 S HN 0.075 8.533 8.310 0.246 0.000 0.488 88 E N 1.450 121.690 120.200 0.067 0.000 2.015 88 E HA -0.199 4.158 4.350 0.011 0.000 0.191 88 E C 1.417 177.989 176.600 -0.048 0.000 0.991 88 E CA 2.519 58.922 56.400 0.006 0.000 0.802 88 E CB -0.145 29.546 29.700 -0.015 0.000 0.759 88 E HN -0.596 7.707 8.360 0.088 0.110 0.447 89 L N -2.034 119.139 121.223 -0.083 0.000 2.083 89 L HA -0.217 3.982 4.340 -0.236 0.000 0.209 89 L C 0.861 177.513 176.870 -0.362 0.000 1.083 89 L CA 3.566 58.269 54.840 -0.229 0.000 0.752 89 L CB 0.379 42.292 42.059 -0.243 0.000 0.899 89 L HN -0.082 8.123 8.230 -0.041 0.000 0.433 90 F N 0.000 119.892 119.950 -0.097 0.000 2.286 90 F HA 0.000 4.490 4.527 -0.062 0.000 0.279 90 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 90 F CB 0.000 38.933 39.000 -0.112 0.000 1.145 90 F HN 0.000 8.333 8.300 0.073 0.010 0.574