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 1o8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTVQDGNFSF SLESVKKLKD LQEPQEPRVG KLRNFAPIPG EPVVPILcSN DATA SEQUENCE PNFPEELKPL cKEPNAQEIL QRLEEIAEDP GTcEIcAYAA cTGc 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 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 T N 3.929 118.489 114.554 0.010 0.000 2.916 2 T HA 0.359 4.731 4.350 0.036 0.000 0.292 2 T C -1.710 173.006 174.700 0.026 0.000 1.064 2 T CA -2.584 59.531 62.100 0.026 0.000 1.011 2 T CB 2.913 71.797 68.868 0.027 0.000 1.152 2 T HN -0.185 8.054 8.240 -0.002 0.000 0.510 3 V N 3.871 123.819 119.914 0.056 0.000 2.455 3 V HA 0.251 4.603 4.120 0.046 -0.205 0.273 3 V C -1.168 174.956 176.094 0.050 0.000 1.045 3 V CA -1.023 61.315 62.300 0.064 0.000 0.976 3 V CB -0.561 31.319 31.823 0.094 0.000 0.993 3 V HN 0.032 8.268 8.190 0.076 0.000 0.475 4 Q N 7.503 127.300 119.800 -0.004 0.000 2.333 4 Q HA 0.368 4.690 4.340 -0.234 -0.123 0.265 4 Q C -0.781 175.215 176.000 -0.007 0.000 0.989 4 Q CA -0.984 54.761 55.803 -0.097 0.000 0.842 4 Q CB 2.942 31.601 28.738 -0.131 0.000 1.262 4 Q HN 0.836 8.996 8.270 0.007 0.115 0.451 5 D N 6.867 127.305 120.400 0.063 0.000 2.342 5 D HA 0.140 4.836 4.640 0.094 0.000 0.221 5 D C -0.484 175.887 176.300 0.118 0.000 1.101 5 D CA 0.148 54.229 54.000 0.134 0.000 0.837 5 D CB 0.488 41.442 40.800 0.257 0.000 0.938 5 D HN 0.510 8.908 8.370 0.045 0.000 0.508 6 G N -0.633 108.198 108.800 0.051 0.000 2.539 6 G HA2 -0.096 3.974 3.960 0.183 0.000 0.138 6 G HA3 -0.096 3.895 3.960 0.051 0.000 0.138 6 G C -2.058 172.810 174.900 -0.054 0.000 1.148 6 G CA 0.610 45.753 45.100 0.071 0.000 1.057 6 G HN -0.719 7.463 8.290 -0.040 0.084 0.511 7 N N -0.054 118.584 118.700 -0.104 0.000 2.370 7 N HA 0.051 4.600 4.740 -0.318 0.000 0.198 7 N C -1.190 173.813 175.510 -0.845 0.000 1.156 7 N CA 0.120 52.895 53.050 -0.457 0.000 0.839 7 N CB 0.063 38.222 38.487 -0.547 0.000 0.989 7 N HN 0.048 8.476 8.380 0.080 0.000 0.468 8 F N -0.789 118.962 119.950 -0.330 0.000 2.507 8 F HA 0.157 4.498 4.527 -0.310 0.000 0.325 8 F C -1.105 174.062 175.800 -1.054 0.000 1.116 8 F CA -1.196 56.464 58.000 -0.567 0.000 0.930 8 F CB 2.594 41.331 39.000 -0.439 0.000 1.146 8 F HN -0.597 7.519 8.300 -0.139 0.100 0.447 9 S N 2.985 118.388 115.700 -0.495 0.000 2.474 9 S HA 0.029 4.272 4.470 -0.379 0.000 0.276 9 S C -1.441 172.995 174.600 -0.273 0.000 1.227 9 S CA 0.754 58.726 58.200 -0.380 0.000 1.050 9 S CB 0.492 63.609 63.200 -0.139 0.000 0.939 9 S HN 0.370 8.527 8.310 -0.255 0.000 0.490 10 F N 6.250 126.234 119.950 0.057 0.000 2.467 10 F HA 0.247 4.781 4.527 0.011 0.000 0.336 10 F C -0.565 175.242 175.800 0.011 0.000 1.123 10 F CA -2.419 55.597 58.000 0.026 0.000 0.964 10 F CB 2.067 41.088 39.000 0.035 0.000 1.136 10 F HN 0.242 8.451 8.300 -0.153 0.000 0.447 11 S N 0.792 116.607 115.700 0.192 0.000 2.634 11 S HA 0.155 4.677 4.470 0.085 0.000 0.261 11 S C 0.353 175.003 174.600 0.083 0.000 1.271 11 S CA 0.509 58.767 58.200 0.098 0.000 0.985 11 S CB 1.174 64.409 63.200 0.057 0.000 0.968 11 S HN 0.086 8.512 8.310 0.193 0.000 0.568 12 L N -0.631 120.627 121.223 0.059 0.000 2.693 12 L HA 0.207 4.581 4.340 0.057 0.000 0.235 12 L C 1.112 178.005 176.870 0.038 0.000 1.127 12 L CA 0.950 55.820 54.840 0.050 0.000 0.914 12 L CB 0.131 42.218 42.059 0.047 0.000 1.193 12 L HN 0.377 8.638 8.230 0.051 0.000 0.502 13 E N 1.852 122.070 120.200 0.031 0.000 1.999 13 E HA -0.396 3.977 4.350 0.037 0.000 0.194 13 E C 1.508 178.118 176.600 0.017 0.000 0.995 13 E CA 4.008 60.424 56.400 0.027 0.000 0.825 13 E CB -1.163 28.548 29.700 0.019 0.000 0.777 13 E HN 0.213 8.543 8.360 0.031 0.048 0.459 14 S N -1.802 113.893 115.700 -0.007 0.000 2.380 14 S HA -0.265 4.200 4.470 -0.007 0.000 0.229 14 S C 1.906 176.510 174.600 0.006 0.000 1.043 14 S CA 3.352 61.539 58.200 -0.022 0.000 1.038 14 S CB -0.436 62.704 63.200 -0.099 0.000 0.872 14 S HN 0.194 8.494 8.310 -0.016 0.000 0.456 15 V N -0.198 119.719 119.914 0.004 0.000 2.261 15 V HA -0.287 3.863 4.120 0.049 0.000 0.246 15 V C 2.282 178.401 176.094 0.042 0.000 1.047 15 V CA 3.219 65.538 62.300 0.032 0.000 1.015 15 V CB -0.329 31.512 31.823 0.030 0.000 0.642 15 V HN -0.150 8.031 8.190 -0.008 0.005 0.446 16 K N 0.974 121.398 120.400 0.041 0.000 2.009 16 K HA -0.309 4.039 4.320 0.047 0.000 0.210 16 K C 2.267 178.897 176.600 0.051 0.000 1.049 16 K CA 3.283 59.599 56.287 0.049 0.000 0.929 16 K CB -0.113 32.420 32.500 0.055 0.000 0.714 16 K HN -0.093 8.067 8.250 0.037 0.113 0.440 17 K N -2.947 117.481 120.400 0.047 0.000 2.505 17 K HA -0.117 4.231 4.320 0.047 0.000 0.192 17 K C 1.047 177.675 176.600 0.046 0.000 1.025 17 K CA 0.896 57.210 56.287 0.044 0.000 1.086 17 K CB -0.562 31.961 32.500 0.037 0.000 0.840 17 K HN -0.257 8.019 8.250 0.043 0.000 0.514 18 L N -0.020 121.235 121.223 0.053 0.000 2.046 18 L HA -0.300 4.081 4.340 0.089 0.012 0.208 18 L C 0.892 177.793 176.870 0.052 0.000 1.077 18 L CA 2.917 57.799 54.840 0.071 0.000 0.747 18 L CB 0.042 42.150 42.059 0.082 0.000 0.896 18 L HN -0.176 7.829 8.230 0.050 0.255 0.432 19 K N -4.398 116.027 120.400 0.041 0.000 2.148 19 K HA -0.198 4.136 4.320 0.023 0.000 0.204 19 K C 0.045 176.660 176.600 0.026 0.000 1.050 19 K CA 2.315 58.620 56.287 0.028 0.000 0.942 19 K CB 0.299 32.815 32.500 0.027 0.000 0.724 19 K HN -0.711 7.565 8.250 0.043 0.000 0.446 20 D N -1.940 118.478 120.400 0.030 0.000 2.441 20 D HA 0.103 4.755 4.640 0.020 0.000 0.287 20 D C -1.972 174.343 176.300 0.026 0.000 1.198 20 D CA -0.729 53.286 54.000 0.024 0.000 0.894 20 D CB -0.186 40.628 40.800 0.024 0.000 1.070 20 D HN -0.152 8.140 8.370 0.035 0.100 0.499 21 L N 1.278 122.518 121.223 0.028 0.000 2.313 21 L HA 0.266 4.621 4.340 0.026 0.000 0.283 21 L C -1.073 175.810 176.870 0.022 0.000 1.013 21 L CA -0.195 54.662 54.840 0.029 0.000 0.816 21 L CB 1.245 43.330 42.059 0.042 0.000 1.236 21 L HN -0.091 8.156 8.230 0.027 0.000 0.419 22 Q N 5.254 125.064 119.800 0.017 0.000 2.706 22 Q HA 0.205 4.553 4.340 0.014 0.000 0.335 22 Q C -1.638 174.368 176.000 0.010 0.000 0.796 22 Q CA -0.208 55.602 55.803 0.012 0.000 1.046 22 Q CB 0.599 29.342 28.738 0.008 0.000 1.448 22 Q HN 0.467 8.746 8.270 0.016 0.000 0.385 23 E N -1.993 118.214 120.200 0.012 0.000 2.403 23 E HA 0.253 4.608 4.350 0.008 0.000 0.280 23 E C -2.916 173.691 176.600 0.010 0.000 1.101 23 E CA -2.184 54.221 56.400 0.009 0.000 0.856 23 E CB -0.018 29.686 29.700 0.006 0.000 1.303 23 E HN -0.475 7.895 8.360 0.016 0.000 0.441 24 P HA -0.099 4.326 4.420 0.009 0.000 0.271 24 P C -0.806 176.497 177.300 0.005 0.000 1.244 24 P CA -0.264 62.840 63.100 0.007 0.000 0.793 24 P CB 0.526 32.229 31.700 0.005 0.000 0.984 25 Q N 0.315 120.116 119.800 0.002 0.000 2.348 25 Q HA -0.246 4.091 4.340 -0.006 0.000 0.331 25 Q C 0.065 176.065 176.000 -0.000 0.000 1.099 25 Q CA 1.203 57.004 55.803 -0.003 0.000 1.021 25 Q CB -0.391 28.343 28.738 -0.007 0.000 1.166 25 Q HN 0.219 8.491 8.270 0.003 0.000 0.393 26 E N 4.831 125.031 120.200 0.001 0.000 2.155 26 E HA 0.354 4.707 4.350 0.004 0.000 0.264 26 E C -1.771 174.832 176.600 0.005 0.000 0.886 26 E CA -2.765 53.638 56.400 0.004 0.000 0.752 26 E CB 0.090 29.794 29.700 0.007 0.000 1.133 26 E HN 0.101 8.460 8.360 -0.002 0.000 0.414 27 P HA -0.079 4.345 4.420 0.006 0.000 0.310 27 P C -0.768 176.539 177.300 0.012 0.000 1.309 27 P CA -0.472 62.633 63.100 0.008 0.000 0.753 27 P CB 0.580 32.284 31.700 0.007 0.000 1.491 28 R N -1.920 118.588 120.500 0.014 0.000 2.640 28 R HA -0.142 4.384 4.340 0.022 -0.174 0.270 28 R C 0.105 176.417 176.300 0.020 0.000 1.024 28 R CA 0.449 56.560 56.100 0.018 0.000 1.085 28 R CB 0.040 30.350 30.300 0.017 0.000 0.963 28 R HN -0.078 8.199 8.270 0.012 0.000 0.426 29 V N 2.283 122.213 119.914 0.027 0.000 2.555 29 V HA 0.095 4.227 4.120 0.019 0.000 0.302 29 V C 0.607 176.722 176.094 0.034 0.000 1.038 29 V CA -1.178 61.138 62.300 0.027 0.000 0.887 29 V CB 1.620 33.463 31.823 0.033 0.000 0.991 29 V HN 0.192 8.401 8.190 0.032 0.000 0.434 30 G N 5.189 114.004 108.800 0.026 0.000 2.462 30 G HA2 -0.228 3.745 3.960 0.022 0.000 0.220 30 G HA3 -0.228 3.750 3.960 0.031 0.000 0.220 30 G C -0.305 174.626 174.900 0.051 0.000 1.121 30 G CA 0.952 46.071 45.100 0.031 0.000 0.758 30 G HN 0.102 8.403 8.290 0.018 0.000 0.559 31 K N -0.891 119.543 120.400 0.057 0.000 2.219 31 K HA -0.076 4.315 4.320 0.117 0.000 0.258 31 K C -1.322 175.387 176.600 0.181 0.000 1.008 31 K CA -0.807 55.546 56.287 0.111 0.000 0.928 31 K CB 0.740 33.270 32.500 0.049 0.000 0.983 31 K HN -0.561 7.680 8.250 0.038 0.032 0.484 32 L N -0.087 121.323 121.223 0.311 0.000 2.312 32 L HA 0.100 4.509 4.340 0.114 0.000 0.281 32 L C 0.679 177.661 176.870 0.188 0.000 1.070 32 L CA -0.679 54.273 54.840 0.187 0.000 0.805 32 L CB 1.689 43.809 42.059 0.103 0.000 1.174 32 L HN 0.160 8.679 8.230 0.482 0.000 0.434 33 R N 6.714 127.270 120.500 0.093 0.000 4.559 33 R HA -0.108 4.322 4.340 0.150 0.000 0.177 33 R C -0.890 175.394 176.300 -0.026 0.000 1.875 33 R CA 0.846 56.993 56.100 0.078 0.000 1.509 33 R CB -2.332 27.999 30.300 0.052 0.000 1.395 33 R HN 0.587 8.897 8.270 0.067 0.000 0.830 34 N N -1.452 117.141 118.700 -0.179 0.000 2.184 34 N HA 0.155 4.793 4.740 -0.194 -0.015 0.234 34 N C -0.835 174.363 175.510 -0.519 0.000 1.282 34 N CA -0.416 52.412 53.050 -0.370 0.000 0.877 34 N CB 0.871 39.061 38.487 -0.495 0.000 1.184 34 N HN 0.330 8.557 8.380 -0.144 0.067 0.510 35 F N -1.270 118.687 119.950 0.011 0.000 2.664 35 F HA 0.035 4.568 4.527 0.009 0.000 0.303 35 F C -0.717 175.089 175.800 0.011 0.000 1.092 35 F CA -1.193 56.813 58.000 0.010 0.000 1.305 35 F CB -0.406 38.599 39.000 0.009 0.000 1.054 35 F HN -0.709 7.655 8.300 0.107 0.000 0.565 36 A N 0.548 123.439 122.820 0.118 0.000 2.483 36 A HA -0.069 4.309 4.320 0.098 0.000 0.238 36 A C -1.383 176.237 177.584 0.061 0.000 1.070 36 A CA -1.096 50.990 52.037 0.083 0.000 0.770 36 A CB -0.778 18.253 19.000 0.050 0.000 1.008 36 A HN -0.332 7.785 8.150 0.064 0.071 0.497 37 P HA -0.112 4.336 4.420 0.046 0.000 0.321 37 P C -1.617 175.699 177.300 0.027 0.000 1.338 37 P CA -0.348 62.777 63.100 0.041 0.000 0.764 37 P CB 0.676 32.398 31.700 0.036 0.000 1.641 38 I N -3.815 116.768 120.570 0.021 0.000 2.412 38 I HA 0.262 4.440 4.170 0.013 0.000 0.296 38 I C -1.768 174.357 176.117 0.014 0.000 0.987 38 I CA -3.521 57.788 61.300 0.015 0.000 1.180 38 I CB 0.290 38.297 38.000 0.012 0.000 1.340 38 I HN -0.194 8.029 8.210 0.022 0.000 0.455 39 P HA -0.054 4.375 4.420 0.014 0.000 0.269 39 P C -0.518 176.787 177.300 0.008 0.000 1.209 39 P CA 0.138 63.245 63.100 0.012 0.000 0.776 39 P CB 0.502 32.208 31.700 0.011 0.000 0.876 40 G N 0.774 109.578 108.800 0.006 0.000 2.828 40 G HA2 -0.117 3.845 3.960 0.003 0.000 0.226 40 G HA3 -0.117 3.844 3.960 0.002 0.000 0.226 40 G C -1.548 173.353 174.900 0.001 0.000 1.090 40 G CA 0.066 45.168 45.100 0.003 0.000 1.035 40 G HN 0.151 8.446 8.290 0.007 0.000 0.578 41 E N -0.349 119.851 120.200 -0.000 0.000 3.935 41 E HA 0.349 4.696 4.350 -0.006 0.000 0.226 41 E C -2.480 174.114 176.600 -0.011 0.000 1.220 41 E CA -3.765 52.633 56.400 -0.005 0.000 1.226 41 E CB 0.827 30.527 29.700 -0.001 0.000 1.237 41 E HN -0.060 8.301 8.360 0.002 0.000 0.417 42 P HA -0.061 4.347 4.420 -0.020 0.000 0.263 42 P C -1.635 175.647 177.300 -0.030 0.000 1.247 42 P CA -0.105 62.983 63.100 -0.020 0.000 0.876 42 P CB -0.274 31.416 31.700 -0.016 0.000 0.928 43 V N 5.771 125.660 119.914 -0.042 0.000 2.577 43 V HA 0.258 4.348 4.120 -0.050 0.000 0.303 43 V C -2.105 173.936 176.094 -0.088 0.000 1.042 43 V CA -1.080 61.186 62.300 -0.057 0.000 0.872 43 V CB 2.353 34.145 31.823 -0.052 0.000 0.998 43 V HN -0.211 7.954 8.190 -0.042 0.000 0.423 44 V N 8.636 128.494 119.914 -0.092 0.000 2.818 44 V HA 0.307 4.322 4.120 -0.174 0.000 0.256 44 V C -2.136 173.892 176.094 -0.110 0.000 0.925 44 V CA -2.345 59.880 62.300 -0.126 0.000 0.908 44 V CB 1.434 33.191 31.823 -0.109 0.000 1.052 44 V HN 0.233 8.379 8.190 -0.074 0.000 0.498 45 P HA 0.061 4.437 4.420 -0.072 0.000 0.330 45 P C -0.060 177.185 177.300 -0.092 0.000 1.377 45 P CA -0.668 62.377 63.100 -0.092 0.000 0.793 45 P CB 0.732 32.376 31.700 -0.093 0.000 1.813 46 I N -1.982 118.541 120.570 -0.078 0.000 2.118 46 I HA -0.375 3.760 4.170 -0.058 0.000 0.241 46 I C 1.173 177.237 176.117 -0.088 0.000 1.070 46 I CA 1.825 63.084 61.300 -0.069 0.000 1.327 46 I CB -0.092 37.876 38.000 -0.054 0.000 1.034 46 I HN 0.029 8.197 8.210 -0.071 0.000 0.405 47 L N -3.809 117.344 121.223 -0.116 0.000 2.783 47 L HA 0.072 4.338 4.340 -0.124 0.000 0.174 47 L C -0.683 176.018 176.870 -0.280 0.000 1.235 47 L CA 0.576 55.324 54.840 -0.154 0.000 0.862 47 L CB 0.805 42.793 42.059 -0.119 0.000 1.249 47 L HN -0.642 7.519 8.230 -0.114 0.000 0.518 48 c N -3.273 115.111 118.600 -0.361 0.000 2.985 48 c HA 0.180 4.449 4.570 -0.502 0.000 0.314 48 c C -0.155 173.718 174.090 -0.361 0.000 1.215 48 c CA -1.007 54.979 56.329 -0.572 0.000 1.414 48 c CB 3.355 45.046 42.510 -1.365 0.000 1.842 48 c HN -0.441 7.627 8.230 -0.270 0.000 0.477 49 S N 2.123 117.652 115.700 -0.286 0.000 2.353 49 S HA -0.273 4.122 4.470 -0.126 0.000 0.222 49 S C -0.325 174.205 174.600 -0.117 0.000 1.035 49 S CA 2.602 60.709 58.200 -0.155 0.000 1.025 49 S CB 0.294 63.426 63.200 -0.114 0.000 0.902 49 S HN 0.619 8.742 8.310 -0.312 0.000 0.440 50 N N 1.637 120.272 118.700 -0.109 0.000 2.420 50 N HA 0.154 4.897 4.740 0.005 0.000 0.262 50 N C -1.447 174.081 175.510 0.029 0.000 1.144 50 N CA -1.186 51.865 53.050 0.002 0.000 0.952 50 N CB 0.358 38.906 38.487 0.102 0.000 1.081 50 N HN -0.038 8.244 8.380 -0.163 0.000 0.480 51 P HA -0.079 4.354 4.420 0.022 0.000 0.228 51 P C -1.544 175.822 177.300 0.111 0.000 1.151 51 P CA 0.846 63.973 63.100 0.045 0.000 0.770 51 P CB 0.209 31.923 31.700 0.023 0.000 0.786 52 N N -3.445 115.341 118.700 0.144 0.000 2.588 52 N HA 0.236 5.055 4.740 0.132 0.000 0.298 52 N C -1.368 174.243 175.510 0.169 0.000 1.718 52 N CA -0.821 52.311 53.050 0.136 0.000 0.888 52 N CB 0.531 39.058 38.487 0.067 0.000 1.389 52 N HN -0.105 8.272 8.380 0.130 0.081 0.491 53 F N 0.724 120.656 119.950 -0.030 0.000 2.284 53 F HA 0.413 4.922 4.527 -0.030 0.000 0.297 53 F C -1.788 173.984 175.800 -0.046 0.000 1.215 53 F CA -3.205 54.772 58.000 -0.039 0.000 1.120 53 F CB -1.212 37.756 39.000 -0.053 0.000 1.426 53 F HN -0.648 8.056 8.300 0.675 0.000 0.514 54 P HA -0.151 3.949 4.420 -0.533 0.000 0.240 54 P C 0.186 176.517 177.300 -1.614 0.000 1.594 54 P CA 0.061 62.600 63.100 -0.935 0.000 1.184 54 P CB -2.043 29.336 31.700 -0.536 0.000 1.915 55 E N 3.474 122.906 120.200 -1.279 0.000 2.169 55 E HA -0.576 3.411 4.350 -0.606 0.000 0.202 55 E C 1.662 178.014 176.600 -0.413 0.000 1.016 55 E CA 3.818 59.790 56.400 -0.713 0.000 0.817 55 E CB -1.178 28.390 29.700 -0.221 0.000 0.736 55 E HN 0.701 8.520 8.360 -0.843 0.035 0.462 56 E N -0.759 119.242 120.200 -0.331 0.000 2.333 56 E HA -0.210 4.147 4.350 0.011 0.000 0.200 56 E C 1.234 177.691 176.600 -0.238 0.000 1.010 56 E CA 2.036 58.382 56.400 -0.089 0.000 0.841 56 E CB -0.628 29.112 29.700 0.066 0.000 0.757 56 E HN 0.290 8.416 8.360 -0.357 0.019 0.508 57 L N -3.184 117.692 121.223 -0.577 0.000 2.628 57 L HA 0.162 3.648 4.340 -1.424 0.000 0.229 57 L C 0.100 176.891 176.870 -0.131 0.000 1.137 57 L CA -0.635 53.752 54.840 -0.755 0.000 0.909 57 L CB -0.684 40.976 42.059 -0.665 0.000 1.137 57 L HN 0.524 8.117 8.230 -0.700 0.217 0.470 58 K N 1.434 121.879 120.400 0.074 0.000 2.071 58 K HA -0.350 4.257 4.320 0.478 0.000 0.217 58 K C -1.171 175.429 176.600 0.001 0.000 1.054 58 K CA 6.057 62.471 56.287 0.211 0.000 0.937 58 K CB -2.289 30.277 32.500 0.109 0.000 0.719 58 K HN 0.559 8.555 8.250 -0.066 0.214 0.454 59 P HA -0.249 4.105 4.420 -0.110 0.000 0.216 59 P C 0.661 177.897 177.300 -0.106 0.000 1.153 59 P CA 2.620 65.631 63.100 -0.148 0.000 0.858 59 P CB -0.577 30.927 31.700 -0.327 0.000 0.789 60 L N -4.434 116.716 121.223 -0.122 0.000 2.042 60 L HA -0.261 4.369 4.340 -0.034 -0.310 0.210 60 L C 3.127 179.958 176.870 -0.064 0.000 1.076 60 L CA 2.501 57.295 54.840 -0.076 0.000 0.749 60 L CB -0.637 41.340 42.059 -0.138 0.000 0.893 60 L HN -0.289 7.727 8.230 -0.194 0.097 0.432 61 c N -4.221 114.333 118.600 -0.076 0.000 2.432 61 c HA -0.218 4.277 4.570 -0.126 0.000 0.280 61 c C 1.115 175.145 174.090 -0.100 0.000 1.353 61 c CA 1.780 58.033 56.329 -0.128 0.000 1.766 61 c CB -1.553 40.804 42.510 -0.255 0.000 1.924 61 c HN -0.491 7.618 8.230 -0.048 0.092 0.509 62 K N -1.287 119.067 120.400 -0.076 0.000 2.458 62 K HA -0.049 4.234 4.320 -0.062 0.000 0.194 62 K C -0.707 175.869 176.600 -0.042 0.000 1.024 62 K CA 0.034 56.286 56.287 -0.058 0.000 1.108 62 K CB 0.337 32.806 32.500 -0.051 0.000 0.846 62 K HN -0.354 7.717 8.250 -0.072 0.136 0.518 63 E N -1.053 119.124 120.200 -0.038 0.000 2.195 63 E HA 0.358 4.699 4.350 -0.014 0.000 0.271 63 E C -1.261 175.328 176.600 -0.017 0.000 0.923 63 E CA -3.463 52.925 56.400 -0.019 0.000 0.790 63 E CB 0.834 30.530 29.700 -0.007 0.000 1.155 63 E HN -0.537 7.588 8.360 -0.048 0.206 0.402 64 P HA -0.140 4.271 4.420 -0.016 0.000 0.221 64 P C -0.256 177.040 177.300 -0.005 0.000 1.145 64 P CA 1.778 64.873 63.100 -0.010 0.000 0.795 64 P CB 0.096 31.794 31.700 -0.004 0.000 0.775 65 N N -2.515 116.187 118.700 0.003 0.000 2.461 65 N HA -0.088 4.656 4.740 0.007 0.000 0.188 65 N C 0.857 176.370 175.510 0.005 0.000 1.134 65 N CA 0.954 54.009 53.050 0.009 0.000 0.878 65 N CB -0.730 37.771 38.487 0.023 0.000 0.972 65 N HN -0.050 8.294 8.380 0.006 0.039 0.456 66 A N 1.150 123.966 122.820 -0.007 0.000 1.948 66 A HA -0.369 3.946 4.320 -0.010 0.000 0.220 66 A C 1.362 178.937 177.584 -0.015 0.000 1.177 66 A CA 3.427 55.454 52.037 -0.017 0.000 0.636 66 A CB -0.819 18.155 19.000 -0.043 0.000 0.815 66 A HN 0.350 8.303 8.150 -0.012 0.190 0.449 67 Q N -1.720 118.070 119.800 -0.017 0.000 2.112 67 Q HA -0.368 3.960 4.340 -0.020 0.000 0.206 67 Q C 2.418 178.416 176.000 -0.004 0.000 0.987 67 Q CA 3.508 59.303 55.803 -0.014 0.000 0.858 67 Q CB -0.250 28.480 28.738 -0.014 0.000 0.905 67 Q HN 0.147 8.397 8.270 -0.018 0.009 0.420 68 E N -0.931 119.270 120.200 0.002 0.000 2.112 68 E HA -0.194 4.159 4.350 0.006 0.000 0.190 68 E C 2.551 179.161 176.600 0.016 0.000 0.979 68 E CA 2.364 58.769 56.400 0.008 0.000 0.814 68 E CB 0.103 29.810 29.700 0.010 0.000 0.762 68 E HN -0.572 7.699 8.360 0.002 0.090 0.460 69 I N 0.900 121.483 120.570 0.021 0.000 2.163 69 I HA -0.448 3.750 4.170 0.046 0.000 0.240 69 I C 1.663 177.797 176.117 0.028 0.000 1.081 69 I CA 4.163 65.484 61.300 0.036 0.000 1.353 69 I CB -0.052 37.974 38.000 0.042 0.000 1.054 69 I HN 0.414 8.454 8.210 0.016 0.180 0.407 70 L N -0.449 120.782 121.223 0.014 0.000 1.991 70 L HA -0.568 3.784 4.340 0.019 0.000 0.221 70 L C 1.599 178.481 176.870 0.019 0.000 1.079 70 L CA 4.183 59.031 54.840 0.013 0.000 0.778 70 L CB -0.935 41.122 42.059 -0.003 0.000 0.893 70 L HN 0.483 8.595 8.230 0.005 0.121 0.437 71 Q N -2.895 116.913 119.800 0.013 0.000 2.045 71 Q HA -0.483 3.864 4.340 0.013 0.000 0.206 71 Q C 2.242 178.254 176.000 0.020 0.000 0.991 71 Q CA 3.386 59.197 55.803 0.014 0.000 0.851 71 Q CB -0.470 28.273 28.738 0.009 0.000 0.911 71 Q HN -0.635 7.640 8.270 0.008 0.000 0.418 72 R N 0.123 120.637 120.500 0.023 0.000 2.115 72 R HA -0.382 3.971 4.340 0.021 0.000 0.239 72 R C 2.532 178.854 176.300 0.037 0.000 1.133 72 R CA 3.414 59.531 56.100 0.028 0.000 0.935 72 R CB -0.155 30.166 30.300 0.035 0.000 0.853 72 R HN -0.679 7.604 8.270 0.022 0.000 0.433 73 L N -1.946 119.304 121.223 0.047 0.000 2.021 73 L HA -0.476 3.905 4.340 0.068 0.000 0.215 73 L C 2.123 179.018 176.870 0.042 0.000 1.074 73 L CA 3.326 58.199 54.840 0.055 0.000 0.760 73 L CB -0.595 41.495 42.059 0.053 0.000 0.889 73 L HN 0.401 8.659 8.230 0.047 0.000 0.433 74 E N -2.383 117.837 120.200 0.034 0.000 2.058 74 E HA -0.430 3.940 4.350 0.033 0.000 0.194 74 E C 2.706 179.320 176.600 0.024 0.000 0.997 74 E CA 2.782 59.200 56.400 0.030 0.000 0.801 74 E CB -0.962 28.753 29.700 0.025 0.000 0.746 74 E HN -0.092 8.216 8.360 0.032 0.071 0.450 75 E N 0.263 120.476 120.200 0.020 0.000 2.031 75 E HA -0.262 4.093 4.350 0.009 0.000 0.193 75 E C 3.046 179.654 176.600 0.013 0.000 0.994 75 E CA 2.637 59.044 56.400 0.013 0.000 0.800 75 E CB -0.059 29.648 29.700 0.011 0.000 0.752 75 E HN -0.556 7.738 8.360 0.022 0.079 0.447 76 I N 0.087 120.670 120.570 0.021 0.000 2.361 76 I HA -0.354 3.963 4.170 0.017 -0.137 0.251 76 I C 2.502 178.633 176.117 0.022 0.000 1.133 76 I CA 3.510 64.824 61.300 0.024 0.000 1.413 76 I CB -0.193 37.830 38.000 0.039 0.000 1.073 76 I HN -0.016 8.210 8.210 0.027 0.000 0.424 77 A N -0.930 121.907 122.820 0.027 0.000 1.972 77 A HA -0.249 4.090 4.320 0.032 0.000 0.219 77 A C 0.552 178.143 177.584 0.011 0.000 1.169 77 A CA 2.820 54.874 52.037 0.027 0.000 0.635 77 A CB -0.808 18.213 19.000 0.035 0.000 0.810 77 A HN 0.239 8.201 8.150 0.031 0.207 0.446 78 E N -3.804 116.397 120.200 0.001 0.000 2.437 78 E HA -0.067 4.261 4.350 -0.037 0.000 0.189 78 E C -1.172 175.396 176.600 -0.053 0.000 1.054 78 E CA -0.452 55.931 56.400 -0.028 0.000 0.874 78 E CB 0.588 30.279 29.700 -0.015 0.000 1.011 78 E HN -0.574 7.657 8.360 0.007 0.134 0.474 79 D N -1.865 118.515 120.400 -0.034 0.000 2.530 79 D HA 0.193 4.799 4.640 -0.057 0.000 0.193 79 D C -2.575 173.718 176.300 -0.011 0.000 1.243 79 D CA -1.211 52.767 54.000 -0.035 0.000 0.803 79 D CB 1.812 42.594 40.800 -0.029 0.000 1.955 79 D HN -0.456 7.688 8.370 -0.015 0.216 0.529 80 P HA -0.038 4.390 4.420 0.013 0.000 0.212 80 P C 0.091 177.402 177.300 0.019 0.000 1.180 80 P CA 0.795 63.898 63.100 0.006 0.000 0.906 80 P CB 0.799 32.500 31.700 0.002 0.000 0.782 81 G N -2.530 106.280 108.800 0.017 0.000 2.498 81 G HA2 -0.379 3.603 3.960 0.037 0.000 0.251 81 G HA3 -0.379 3.598 3.960 0.029 0.000 0.251 81 G C 0.817 175.751 174.900 0.056 0.000 1.170 81 G CA 0.664 45.784 45.100 0.034 0.000 0.944 81 G HN -0.037 8.267 8.290 0.007 -0.009 0.567 82 T N 0.503 115.116 114.554 0.099 0.000 3.023 82 T HA 0.013 4.418 4.350 0.092 0.000 0.266 82 T C 1.322 176.081 174.700 0.098 0.000 1.093 82 T CA 2.038 64.220 62.100 0.137 0.000 1.129 82 T CB -0.273 68.808 68.868 0.355 0.000 0.899 82 T HN 0.150 8.451 8.240 0.103 0.000 0.491 83 c N 2.687 121.338 118.600 0.085 0.000 2.393 83 c HA -0.403 4.209 4.570 0.070 0.000 0.276 83 c C 1.715 175.826 174.090 0.035 0.000 1.215 83 c CA 3.658 60.023 56.329 0.060 0.000 1.743 83 c CB -1.697 40.844 42.510 0.051 0.000 2.044 83 c HN -0.243 8.005 8.230 0.084 0.032 0.464 84 E N -1.177 119.039 120.200 0.027 0.000 2.160 84 E HA -0.310 4.048 4.350 0.013 0.000 0.195 84 E C 0.464 177.068 176.600 0.006 0.000 0.991 84 E CA 2.519 58.928 56.400 0.014 0.000 0.810 84 E CB -0.121 29.586 29.700 0.011 0.000 0.742 84 E HN 0.121 8.500 8.360 0.031 0.000 0.466 85 I N -9.556 111.018 120.570 0.006 0.000 3.861 85 I HA 0.167 4.329 4.170 -0.014 0.000 0.329 85 I C -1.008 175.092 176.117 -0.028 0.000 1.321 85 I CA -0.628 60.665 61.300 -0.012 0.000 1.126 85 I CB -0.535 37.456 38.000 -0.014 0.000 1.018 85 I HN -0.893 7.203 8.210 0.018 0.124 0.407 86 c N -3.313 115.278 118.600 -0.014 0.000 4.233 86 c HA -0.371 4.198 4.570 -0.003 0.000 0.292 86 c C 0.996 175.037 174.090 -0.083 0.000 1.469 86 c CA 0.998 57.311 56.329 -0.027 0.000 2.013 86 c CB -3.210 39.279 42.510 -0.034 0.000 1.282 86 c HN 0.126 8.151 8.230 0.003 0.207 0.796 87 A N -2.565 120.189 122.820 -0.109 0.000 2.178 87 A HA -0.229 3.881 4.320 -0.350 0.000 0.218 87 A C -0.572 176.580 177.584 -0.719 0.000 1.157 87 A CA 1.822 53.648 52.037 -0.352 0.000 0.689 87 A CB 0.514 19.377 19.000 -0.227 0.000 0.787 87 A HN -0.209 7.858 8.150 -0.043 0.057 0.465 88 Y N -6.436 113.860 120.300 -0.007 0.000 2.840 88 Y HA -0.045 4.500 4.550 -0.007 0.000 0.324 88 Y C -0.589 175.305 175.900 -0.010 0.000 1.378 88 Y CA -1.045 57.051 58.100 -0.007 0.000 1.077 88 Y CB 1.960 40.417 38.460 -0.004 0.000 1.361 88 Y HN -0.796 7.427 8.280 0.027 0.073 0.459 89 A N -0.098 122.840 122.820 0.197 0.000 2.235 89 A HA -0.017 4.333 4.320 0.051 0.000 0.208 89 A C 0.372 177.995 177.584 0.064 0.000 1.172 89 A CA 1.238 53.325 52.037 0.084 0.000 0.786 89 A CB -0.188 18.849 19.000 0.061 0.000 0.804 89 A HN 0.362 8.671 8.150 0.265 0.000 0.479 90 A N -2.557 120.322 122.820 0.099 0.000 1.940 90 A HA -0.179 4.169 4.320 0.046 0.000 0.219 90 A C -0.869 176.741 177.584 0.043 0.000 1.176 90 A CA 1.840 53.916 52.037 0.065 0.000 0.631 90 A CB 0.140 19.192 19.000 0.087 0.000 0.814 90 A HN -0.052 8.104 8.150 0.169 0.096 0.446 91 c N -3.182 115.443 118.600 0.042 0.000 2.322 91 c HA 1.087 5.959 4.570 0.016 -0.293 0.324 91 c C 0.002 174.092 174.090 0.000 0.000 1.284 91 c CA -1.208 55.133 56.329 0.019 0.000 1.606 91 c CB 1.273 43.797 42.510 0.024 0.000 2.251 91 c HN -0.645 7.607 8.230 0.059 0.013 0.502 92 T N 3.354 117.897 114.554 -0.017 0.000 2.945 92 T HA 0.223 4.558 4.350 -0.026 0.000 0.286 92 T C 0.281 174.966 174.700 -0.025 0.000 1.025 92 T CA -0.957 61.125 62.100 -0.030 0.000 1.039 92 T CB 2.235 71.069 68.868 -0.057 0.000 1.068 92 T HN 0.275 8.504 8.240 -0.019 0.000 0.497 93 G N -0.024 108.760 108.800 -0.027 0.000 2.179 93 G HA2 -0.366 3.584 3.960 -0.018 0.000 0.220 93 G HA3 -0.366 3.580 3.960 -0.024 0.000 0.220 93 G C -0.227 174.662 174.900 -0.017 0.000 0.990 93 G CA 0.187 45.274 45.100 -0.021 0.000 0.646 93 G HN 0.317 8.589 8.290 -0.030 0.000 0.517 94 c N 0.000 118.590 118.600 -0.017 0.000 2.653 94 c HA 0.000 4.561 4.570 -0.014 0.000 0.325 94 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 94 c CB 0.000 42.499 42.510 -0.018 0.000 2.134 94 c HN 0.000 8.156 8.230 -0.018 0.063 0.568