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 2kjs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPTLDALTPI FRQVFDDDSI VLTRETSAND IDAWDSLSHM NLIVSLEVHY DATA SEQUENCE KIKFALGELQ KLKNVGDLAD LVDKKLARKL EHHHHHH 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 4.520 4.480 0.067 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.330 55.300 0.051 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 P HA 0.346 4.786 4.420 0.034 0.000 0.280 2 P C -0.849 176.483 177.300 0.054 0.000 1.300 2 P CA -0.422 62.710 63.100 0.054 0.000 0.785 2 P CB 0.609 32.349 31.700 0.066 0.000 0.874 3 T N -0.685 113.881 114.554 0.021 0.000 3.115 3 T HA -0.097 4.262 4.350 0.015 0.000 0.235 3 T C 1.087 175.771 174.700 -0.026 0.000 0.999 3 T CA 0.310 62.411 62.100 0.002 0.000 1.276 3 T CB 0.570 69.431 68.868 -0.012 0.000 0.967 3 T HN 0.113 8.360 8.240 0.012 0.000 0.420 4 L N 1.273 122.470 121.223 -0.043 0.000 2.056 4 L HA -0.136 4.132 4.340 -0.119 0.000 0.207 4 L C 1.570 178.399 176.870 -0.069 0.000 1.078 4 L CA 3.105 57.898 54.840 -0.078 0.000 0.749 4 L CB -0.706 41.311 42.059 -0.070 0.000 0.901 4 L HN 0.029 8.240 8.230 -0.032 0.000 0.433 5 D N -3.431 116.950 120.400 -0.031 0.000 2.310 5 D HA -0.162 4.464 4.640 -0.023 0.000 0.212 5 D C 0.699 176.996 176.300 -0.005 0.000 0.965 5 D CA 2.483 56.474 54.000 -0.015 0.000 0.879 5 D CB -0.443 40.358 40.800 0.002 0.000 0.921 5 D HN -0.042 8.316 8.370 -0.020 0.000 0.510 6 A N -2.985 119.836 122.820 0.003 0.000 2.147 6 A HA 0.079 4.405 4.320 0.010 0.000 0.211 6 A C 0.500 178.089 177.584 0.008 0.000 1.160 6 A CA 1.724 53.775 52.037 0.024 0.000 0.781 6 A CB 0.688 19.750 19.000 0.105 0.000 0.842 6 A HN -0.642 7.322 8.150 -0.002 0.186 0.475 7 L N -4.287 116.910 121.223 -0.043 0.000 2.616 7 L HA 0.127 4.501 4.340 0.057 0.000 0.229 7 L C 1.292 178.084 176.870 -0.130 0.000 1.110 7 L CA 0.824 55.605 54.840 -0.099 0.000 0.884 7 L CB 0.250 42.123 42.059 -0.309 0.000 1.115 7 L HN -0.619 7.408 8.230 -0.068 0.163 0.481 8 T N 0.831 115.344 114.554 -0.069 0.000 2.851 8 T HA 0.094 4.423 4.350 -0.035 0.000 0.262 8 T C -0.393 174.371 174.700 0.105 0.000 1.043 8 T CA 4.438 66.535 62.100 -0.004 0.000 1.140 8 T CB -2.720 66.138 68.868 -0.016 0.000 0.872 8 T HN -0.426 7.728 8.240 -0.059 0.051 0.446 9 P HA -0.114 4.352 4.420 0.076 0.000 0.214 9 P C 1.445 178.818 177.300 0.122 0.000 1.163 9 P CA 3.037 66.185 63.100 0.081 0.000 0.883 9 P CB -0.560 31.161 31.700 0.035 0.000 0.788 10 I N -3.564 117.100 120.570 0.157 0.000 2.252 10 I HA -0.441 3.779 4.170 0.084 0.000 0.245 10 I C 2.028 178.282 176.117 0.229 0.000 1.102 10 I CA 3.665 65.064 61.300 0.165 0.000 1.385 10 I CB -0.094 38.015 38.000 0.181 0.000 1.064 10 I HN -0.453 7.840 8.210 0.139 0.000 0.414 11 F N -0.533 119.477 119.950 0.100 0.000 2.102 11 F HA -0.406 4.317 4.527 0.327 0.000 0.298 11 F C 2.209 178.161 175.800 0.254 0.000 1.105 11 F CA 4.210 62.352 58.000 0.237 0.000 1.239 11 F CB -0.842 38.277 39.000 0.198 0.000 0.991 11 F HN -0.796 7.940 8.300 0.726 0.000 0.474 12 R N -1.527 119.172 120.500 0.332 0.000 2.081 12 R HA -0.440 4.042 4.340 0.235 0.000 0.235 12 R C 2.327 178.714 176.300 0.145 0.000 1.131 12 R CA 3.738 59.966 56.100 0.213 0.000 0.960 12 R CB -0.279 30.105 30.300 0.141 0.000 0.856 12 R HN 0.083 8.546 8.270 0.322 0.000 0.436 13 Q N -2.606 117.254 119.800 0.099 0.000 2.083 13 Q HA -0.243 4.117 4.340 0.034 0.000 0.198 13 Q C 2.412 178.392 176.000 -0.033 0.000 0.969 13 Q CA 2.728 58.551 55.803 0.033 0.000 0.838 13 Q CB -0.230 28.521 28.738 0.022 0.000 0.900 13 Q HN -0.476 7.866 8.270 0.119 0.000 0.436 14 V N -0.958 118.899 119.914 -0.095 0.000 2.343 14 V HA -0.313 3.635 4.120 -0.287 0.000 0.247 14 V C 1.388 177.219 176.094 -0.438 0.000 1.051 14 V CA 3.371 65.475 62.300 -0.328 0.000 1.036 14 V CB 0.349 31.853 31.823 -0.532 0.000 0.654 14 V HN 0.247 8.304 8.190 -0.031 0.114 0.451 15 F N -3.900 116.002 119.950 -0.081 0.000 2.765 15 F HA 0.011 4.497 4.527 -0.069 0.000 0.302 15 F C -0.556 175.236 175.800 -0.013 0.000 1.111 15 F CA 0.563 58.534 58.000 -0.049 0.000 1.359 15 F CB 0.181 39.170 39.000 -0.019 0.000 1.097 15 F HN 0.008 8.266 8.300 0.114 0.111 0.577 16 D N -2.009 118.461 120.400 0.116 0.000 2.882 16 D HA -0.399 4.322 4.640 0.061 -0.043 0.229 16 D C -1.407 174.956 176.300 0.106 0.000 1.167 16 D CA 1.226 55.274 54.000 0.081 0.000 0.759 16 D CB -0.964 39.862 40.800 0.044 0.000 1.088 16 D HN -0.308 7.858 8.370 0.074 0.249 0.425 17 D N -2.154 118.336 120.400 0.151 0.000 2.382 17 D HA -0.054 4.645 4.640 0.098 0.000 0.245 17 D C 0.739 177.090 176.300 0.084 0.000 1.120 17 D CA 0.018 54.089 54.000 0.117 0.000 0.890 17 D CB 0.751 41.627 40.800 0.127 0.000 1.201 17 D HN -0.626 7.831 8.370 0.208 0.038 0.433 18 D N 1.821 122.257 120.400 0.060 0.000 2.117 18 D HA -0.212 4.455 4.640 0.045 0.000 0.197 18 D C -0.302 176.024 176.300 0.044 0.000 0.987 18 D CA 2.616 56.644 54.000 0.046 0.000 0.829 18 D CB 0.478 41.298 40.800 0.034 0.000 0.961 18 D HN 0.276 8.680 8.370 0.055 0.000 0.460 19 S N -4.641 111.084 115.700 0.043 0.000 2.417 19 S HA 0.049 4.544 4.470 0.042 0.000 0.189 19 S C -1.421 173.198 174.600 0.031 0.000 1.005 19 S CA -0.647 57.575 58.200 0.036 0.000 1.116 19 S CB 0.259 63.473 63.200 0.023 0.000 1.343 19 S HN -0.593 7.743 8.310 0.043 0.000 0.406 20 I N 3.359 123.957 120.570 0.046 0.000 2.396 20 I HA 0.071 4.250 4.170 0.016 0.000 0.292 20 I C -0.989 175.134 176.117 0.009 0.000 0.999 20 I CA -0.438 60.882 61.300 0.033 0.000 1.310 20 I CB 1.136 39.176 38.000 0.067 0.000 1.404 20 I HN -0.023 8.227 8.210 0.067 0.000 0.496 21 V N 4.422 124.328 119.914 -0.012 0.000 2.427 21 V HA 0.293 4.391 4.120 -0.036 0.000 0.286 21 V C -1.101 174.959 176.094 -0.057 0.000 1.034 21 V CA -0.917 61.362 62.300 -0.033 0.000 0.893 21 V CB 1.036 32.843 31.823 -0.028 0.000 0.982 21 V HN -0.094 8.089 8.190 -0.012 0.000 0.452 22 L N 6.059 127.227 121.223 -0.092 0.000 2.342 22 L HA 0.396 4.671 4.340 -0.107 0.000 0.271 22 L C -0.533 176.274 176.870 -0.104 0.000 1.008 22 L CA -0.800 53.962 54.840 -0.130 0.000 0.818 22 L CB 1.610 43.517 42.059 -0.254 0.000 1.296 22 L HN 0.109 8.286 8.230 -0.090 0.000 0.427 23 T N -1.077 113.421 114.554 -0.094 0.000 2.865 23 T HA 0.369 4.677 4.350 -0.070 0.000 0.294 23 T C -0.056 174.600 174.700 -0.074 0.000 1.119 23 T CA -2.071 59.985 62.100 -0.074 0.000 1.007 23 T CB 2.919 71.752 68.868 -0.058 0.000 1.225 23 T HN 0.693 8.874 8.240 -0.098 0.000 0.515 24 R N -0.483 119.981 120.500 -0.059 0.000 2.096 24 R HA -0.336 3.970 4.340 -0.057 0.000 0.235 24 R C 1.309 177.577 176.300 -0.053 0.000 1.127 24 R CA 3.506 59.574 56.100 -0.053 0.000 0.968 24 R CB -0.198 30.078 30.300 -0.041 0.000 0.861 24 R HN 0.587 8.825 8.270 -0.053 0.000 0.440 25 E N -5.584 114.585 120.200 -0.052 0.000 2.511 25 E HA -0.107 4.213 4.350 -0.050 0.000 0.196 25 E C 0.285 176.845 176.600 -0.067 0.000 1.066 25 E CA 0.027 56.395 56.400 -0.053 0.000 0.871 25 E CB -0.951 28.721 29.700 -0.046 0.000 0.863 25 E HN -0.075 8.243 8.360 -0.049 0.012 0.520 26 T N 2.732 117.242 114.554 -0.074 0.000 2.902 26 T HA -0.228 4.071 4.350 -0.086 0.000 0.301 26 T C -1.008 173.622 174.700 -0.117 0.000 1.012 26 T CA 2.537 64.584 62.100 -0.089 0.000 1.151 26 T CB 0.615 69.432 68.868 -0.085 0.000 0.946 26 T HN -0.490 7.487 8.240 -0.070 0.221 0.542 27 S N 4.726 120.332 115.700 -0.157 0.000 2.599 27 S HA 0.278 4.609 4.470 -0.232 0.000 0.287 27 S C -0.435 173.931 174.600 -0.390 0.000 1.105 27 S CA -1.504 56.557 58.200 -0.232 0.000 0.899 27 S CB 3.731 66.826 63.200 -0.175 0.000 1.100 27 S HN -0.331 8.003 8.310 -0.142 -0.109 0.482 28 A N 2.023 124.454 122.820 -0.649 0.000 1.978 28 A HA -0.373 3.016 4.320 -1.551 0.000 0.220 28 A C 1.235 178.486 177.584 -0.554 0.000 1.170 28 A CA 3.411 54.759 52.037 -1.149 0.000 0.636 28 A CB -0.278 17.743 19.000 -1.630 0.000 0.810 28 A HN 0.807 8.628 8.150 -0.550 0.000 0.448 29 N N -4.550 113.952 118.700 -0.331 0.000 2.166 29 N HA -0.312 4.349 4.740 -0.132 0.000 0.186 29 N C 0.345 175.781 175.510 -0.123 0.000 1.019 29 N CA 1.990 54.939 53.050 -0.169 0.000 0.856 29 N CB -0.735 37.679 38.487 -0.121 0.000 0.993 29 N HN 0.079 8.246 8.380 -0.326 0.017 0.426 30 D N -2.729 117.586 120.400 -0.141 0.000 2.350 30 D HA -0.106 4.491 4.640 -0.071 0.000 0.216 30 D C -0.352 175.902 176.300 -0.077 0.000 0.968 30 D CA 1.266 55.208 54.000 -0.096 0.000 0.894 30 D CB 0.083 40.825 40.800 -0.097 0.000 0.909 30 D HN -0.562 7.585 8.370 -0.183 0.113 0.520 31 I N -0.055 120.462 120.570 -0.089 0.000 2.339 31 I HA 0.022 4.173 4.170 -0.031 0.000 0.290 31 I C -0.395 175.752 176.117 0.050 0.000 0.994 31 I CA -2.590 58.699 61.300 -0.019 0.000 1.191 31 I CB 0.245 38.264 38.000 0.032 0.000 1.343 31 I HN -0.591 7.320 8.210 -0.152 0.207 0.458 32 D N 6.595 127.021 120.400 0.044 0.000 2.117 32 D HA -0.227 4.451 4.640 0.063 0.000 0.197 32 D C 0.401 176.784 176.300 0.138 0.000 0.987 32 D CA 2.438 56.481 54.000 0.071 0.000 0.829 32 D CB 0.446 41.274 40.800 0.046 0.000 0.961 32 D HN 0.296 8.673 8.370 0.013 0.000 0.460 33 A N -0.836 122.079 122.820 0.157 0.000 2.415 33 A HA -0.001 4.447 4.320 0.213 0.000 0.309 33 A C -1.165 176.674 177.584 0.425 0.000 1.356 33 A CA -0.094 52.093 52.037 0.250 0.000 0.998 33 A CB -0.497 18.666 19.000 0.272 0.000 1.145 33 A HN -0.365 7.840 8.150 0.093 0.000 0.545 34 W N 4.976 126.362 121.300 0.144 0.000 1.752 34 W HA 0.175 4.971 4.660 0.226 0.000 0.308 34 W C -2.030 174.576 176.519 0.145 0.000 0.978 34 W CA -0.735 56.708 57.345 0.164 0.000 1.401 34 W CB 1.131 30.666 29.460 0.124 0.000 1.522 34 W HN 0.118 8.499 8.180 0.334 0.000 0.359 35 D N 1.643 122.046 120.400 0.004 0.000 2.329 35 D HA 0.122 4.807 4.640 0.075 0.000 0.246 35 D C 1.026 177.306 176.300 -0.034 0.000 1.111 35 D CA -0.016 53.985 54.000 0.002 0.000 0.941 35 D CB 0.859 41.640 40.800 -0.032 0.000 1.169 35 D HN -0.376 7.969 8.370 -0.042 0.000 0.441 36 S N 0.207 115.903 115.700 -0.007 0.000 2.402 36 S HA -0.200 4.201 4.470 -0.115 0.000 0.229 36 S C 2.389 176.965 174.600 -0.040 0.000 1.021 36 S CA 2.438 60.604 58.200 -0.056 0.000 0.974 36 S CB 0.059 63.214 63.200 -0.075 0.000 0.800 36 S HN 0.318 8.630 8.310 0.004 0.000 0.484 37 L N -0.662 120.526 121.223 -0.059 0.000 2.131 37 L HA -0.220 4.085 4.340 -0.059 0.000 0.210 37 L C 1.542 178.339 176.870 -0.122 0.000 1.092 37 L CA 2.342 57.137 54.840 -0.076 0.000 0.759 37 L CB -0.792 41.218 42.059 -0.082 0.000 0.903 37 L HN 0.050 8.230 8.230 -0.056 0.017 0.435 38 S N -2.102 113.479 115.700 -0.198 0.000 2.400 38 S HA -0.381 3.860 4.470 -0.380 0.000 0.232 38 S C 1.706 176.084 174.600 -0.370 0.000 1.025 38 S CA 3.083 61.056 58.200 -0.379 0.000 0.993 38 S CB -0.998 61.847 63.200 -0.591 0.000 0.808 38 S HN -0.404 7.686 8.310 -0.176 0.115 0.478 39 H N 2.148 121.006 119.070 -0.353 0.000 2.352 39 H HA -0.261 4.126 4.556 -0.282 0.000 0.299 39 H C 2.009 177.238 175.328 -0.166 0.000 1.097 39 H CA 3.086 58.988 56.048 -0.243 0.000 1.311 39 H CB -0.194 29.486 29.762 -0.138 0.000 1.377 39 H HN -0.673 7.521 8.280 0.064 0.125 0.504 40 M N -0.171 119.419 119.600 -0.016 0.000 2.108 40 M HA -0.450 4.030 4.480 -0.000 0.000 0.261 40 M C 1.520 177.781 176.300 -0.066 0.000 1.066 40 M CA 3.895 59.177 55.300 -0.031 0.000 1.107 40 M CB -0.174 32.405 32.600 -0.036 0.000 1.356 40 M HN -0.265 7.919 8.290 -0.009 0.100 0.406 41 N N -0.067 118.555 118.700 -0.130 0.000 2.166 41 N HA -0.273 4.405 4.740 -0.102 0.000 0.186 41 N C 2.728 178.158 175.510 -0.134 0.000 1.019 41 N CA 3.095 56.056 53.050 -0.148 0.000 0.856 41 N CB -0.401 37.945 38.487 -0.234 0.000 0.993 41 N HN -0.666 7.528 8.380 -0.161 0.090 0.426 42 L N -0.071 121.041 121.223 -0.185 0.000 2.056 42 L HA -0.314 3.954 4.340 -0.120 0.000 0.207 42 L C 1.847 178.695 176.870 -0.036 0.000 1.078 42 L CA 3.319 58.073 54.840 -0.142 0.000 0.749 42 L CB -0.202 41.716 42.059 -0.235 0.000 0.901 42 L HN -0.394 7.607 8.230 -0.241 0.085 0.433 43 I N -0.791 119.762 120.570 -0.028 0.000 2.142 43 I HA -0.542 3.640 4.170 0.020 0.000 0.240 43 I C 1.905 178.087 176.117 0.108 0.000 1.078 43 I CA 4.577 65.900 61.300 0.039 0.000 1.343 43 I CB -0.237 37.789 38.000 0.043 0.000 1.046 43 I HN 0.346 8.522 8.210 -0.057 0.000 0.405 44 V N 0.314 120.266 119.914 0.064 0.000 2.343 44 V HA -0.417 3.761 4.120 0.096 0.000 0.247 44 V C 1.512 177.662 176.094 0.093 0.000 1.051 44 V CA 3.901 66.245 62.300 0.074 0.000 1.036 44 V CB 0.155 31.996 31.823 0.031 0.000 0.654 44 V HN 0.133 8.338 8.190 0.025 0.000 0.451 45 S N 0.187 115.929 115.700 0.070 0.000 2.356 45 S HA -0.268 4.254 4.470 0.087 0.000 0.223 45 S C 2.195 176.906 174.600 0.186 0.000 1.032 45 S CA 3.543 61.799 58.200 0.093 0.000 1.005 45 S CB -0.357 62.867 63.200 0.040 0.000 0.867 45 S HN -0.355 7.973 8.310 0.030 0.000 0.449 46 L N 0.971 122.323 121.223 0.215 0.000 2.056 46 L HA -0.389 4.206 4.340 0.425 0.000 0.207 46 L C 2.203 179.351 176.870 0.464 0.000 1.078 46 L CA 3.495 58.557 54.840 0.370 0.000 0.749 46 L CB -0.239 42.002 42.059 0.304 0.000 0.901 46 L HN 0.335 8.546 8.230 0.151 0.110 0.433 47 E N -0.331 120.086 120.200 0.362 0.000 2.047 47 E HA -0.344 4.231 4.350 0.292 -0.050 0.191 47 E C 3.040 179.760 176.600 0.200 0.000 0.987 47 E CA 3.225 59.794 56.400 0.281 0.000 0.799 47 E CB -0.006 29.824 29.700 0.216 0.000 0.752 47 E HN -0.019 8.524 8.360 0.304 0.000 0.449 48 V N -0.432 119.581 119.914 0.164 0.000 2.358 48 V HA -0.407 3.755 4.120 0.071 0.000 0.246 48 V C 1.600 177.747 176.094 0.089 0.000 1.047 48 V CA 4.063 66.424 62.300 0.101 0.000 1.035 48 V CB -0.404 31.464 31.823 0.075 0.000 0.658 48 V HN 0.237 8.417 8.190 0.168 0.111 0.452 49 H N 0.464 119.558 119.070 0.040 0.000 2.321 49 H HA -0.211 4.291 4.556 -0.090 0.000 0.300 49 H C 1.160 176.383 175.328 -0.175 0.000 1.087 49 H CA 3.409 59.408 56.048 -0.081 0.000 1.319 49 H CB 0.785 30.479 29.762 -0.113 0.000 1.379 49 H HN -0.054 8.276 8.280 0.268 0.111 0.501 50 Y N -4.102 116.346 120.300 0.248 0.000 2.482 50 Y HA -0.043 4.604 4.550 0.162 0.000 0.270 50 Y C -1.056 174.879 175.900 0.059 0.000 1.152 50 Y CA 0.243 58.444 58.100 0.170 0.000 1.292 50 Y CB 0.743 39.323 38.460 0.200 0.000 1.070 50 Y HN -0.278 8.178 8.280 0.473 0.107 0.528 51 K N -0.956 119.537 120.400 0.154 0.000 3.393 51 K HA -0.396 4.000 4.320 0.059 -0.041 0.272 51 K C -1.847 174.785 176.600 0.054 0.000 1.004 51 K CA 1.004 57.336 56.287 0.075 0.000 0.764 51 K CB -2.481 30.041 32.500 0.037 0.000 1.373 51 K HN 0.142 8.242 8.250 0.163 0.248 0.458 52 I N -7.433 113.152 120.570 0.025 0.000 3.191 52 I HA 0.398 4.509 4.170 -0.099 0.000 0.313 52 I C -2.144 173.851 176.117 -0.204 0.000 1.193 52 I CA -2.123 59.103 61.300 -0.124 0.000 0.968 52 I CB 2.730 40.589 38.000 -0.235 0.000 1.262 52 I HN -0.223 7.915 8.210 0.078 0.119 0.456 53 K N 0.576 120.783 120.400 -0.322 0.000 2.397 53 K HA 0.215 4.465 4.320 -0.117 0.000 0.253 53 K C -1.483 174.875 176.600 -0.403 0.000 0.932 53 K CA -1.022 55.119 56.287 -0.243 0.000 0.795 53 K CB 2.069 34.497 32.500 -0.121 0.000 1.159 53 K HN -0.111 7.933 8.250 -0.342 0.000 0.424 54 F N 5.163 125.114 119.950 0.001 0.000 2.425 54 F HA 0.079 4.718 4.527 -0.015 -0.122 0.331 54 F C -0.063 175.731 175.800 -0.011 0.000 1.085 54 F CA -0.604 57.393 58.000 -0.005 0.000 1.028 54 F CB 1.847 40.853 39.000 0.011 0.000 1.177 54 F HN -0.374 8.224 8.300 0.149 -0.209 0.487 55 A N 2.506 125.429 122.820 0.173 0.000 2.271 55 A HA 0.274 4.628 4.320 0.056 0.000 0.288 55 A C 0.301 177.938 177.584 0.088 0.000 1.094 55 A CA -1.120 50.966 52.037 0.083 0.000 0.828 55 A CB 1.357 20.376 19.000 0.030 0.000 1.091 55 A HN 0.249 8.801 8.150 0.206 -0.278 0.493 56 L N 1.031 122.284 121.223 0.050 0.000 2.046 56 L HA -0.229 4.139 4.340 0.046 0.000 0.208 56 L C 1.570 178.460 176.870 0.032 0.000 1.077 56 L CA 3.096 57.959 54.840 0.038 0.000 0.747 56 L CB -0.547 41.525 42.059 0.021 0.000 0.896 56 L HN 0.383 8.634 8.230 0.035 0.000 0.432 57 G N -2.856 105.959 108.800 0.024 0.000 2.422 57 G HA2 -0.302 3.665 3.960 0.012 0.000 0.218 57 G HA3 -0.302 3.663 3.960 0.009 0.000 0.218 57 G C 1.074 175.990 174.900 0.027 0.000 1.146 57 G CA 1.757 46.867 45.100 0.017 0.000 0.769 57 G HN 0.155 8.457 8.290 0.020 0.000 0.547 58 E N 1.041 121.271 120.200 0.049 0.000 2.106 58 E HA -0.222 4.158 4.350 0.051 0.000 0.192 58 E C 2.490 179.112 176.600 0.037 0.000 0.984 58 E CA 2.393 58.833 56.400 0.066 0.000 0.806 58 E CB -0.355 29.434 29.700 0.148 0.000 0.750 58 E HN 0.094 8.383 8.360 0.058 0.105 0.458 59 L N -0.444 120.800 121.223 0.036 0.000 2.046 59 L HA -0.300 4.028 4.340 -0.020 0.000 0.208 59 L C 2.594 179.476 176.870 0.020 0.000 1.077 59 L CA 2.833 57.681 54.840 0.013 0.000 0.747 59 L CB -0.229 41.845 42.059 0.026 0.000 0.896 59 L HN -0.473 7.704 8.230 0.056 0.086 0.432 60 Q N -5.455 114.357 119.800 0.020 0.000 2.436 60 Q HA -0.212 4.137 4.340 0.016 0.000 0.209 60 Q C 0.403 176.412 176.000 0.015 0.000 0.965 60 Q CA 1.340 57.152 55.803 0.015 0.000 0.910 60 Q CB -0.588 28.156 28.738 0.010 0.000 0.980 60 Q HN -0.508 7.775 8.270 0.022 0.000 0.491 61 K N -3.093 117.316 120.400 0.016 0.000 2.379 61 K HA -0.058 4.268 4.320 0.011 0.000 0.194 61 K C 0.175 176.783 176.600 0.012 0.000 1.031 61 K CA -0.048 56.247 56.287 0.013 0.000 1.037 61 K CB 0.648 33.157 32.500 0.015 0.000 0.824 61 K HN -0.624 7.435 8.250 0.017 0.202 0.516 62 L N -0.292 120.940 121.223 0.016 0.000 2.349 62 L HA -0.074 4.273 4.340 0.011 0.000 0.275 62 L C -0.683 176.208 176.870 0.036 0.000 1.115 62 L CA 0.649 55.502 54.840 0.021 0.000 0.820 62 L CB 0.302 42.375 42.059 0.024 0.000 1.135 62 L HN -0.698 7.373 8.230 0.018 0.169 0.445 63 K N 0.510 120.924 120.400 0.025 0.000 2.864 63 K HA 0.117 4.455 4.320 0.030 0.000 0.192 63 K C -0.394 176.201 176.600 -0.008 0.000 1.576 63 K CA -0.099 56.196 56.287 0.014 0.000 1.283 63 K CB 2.242 34.742 32.500 -0.000 0.000 1.778 63 K HN 0.291 8.551 8.250 0.016 0.000 0.611 64 N N -0.121 118.571 118.700 -0.013 0.000 2.466 64 N HA 0.134 4.840 4.740 -0.056 0.000 0.294 64 N C 0.213 175.713 175.510 -0.018 0.000 1.129 64 N CA -0.562 52.469 53.050 -0.032 0.000 0.931 64 N CB 2.139 40.608 38.487 -0.031 0.000 1.193 64 N HN -0.674 7.854 8.380 -0.005 -0.151 0.500 65 V N 1.397 121.291 119.914 -0.034 0.000 2.343 65 V HA -0.452 3.691 4.120 0.039 0.000 0.247 65 V C 1.293 177.377 176.094 -0.017 0.000 1.051 65 V CA 4.414 66.709 62.300 -0.009 0.000 1.036 65 V CB 0.025 31.828 31.823 -0.034 0.000 0.654 65 V HN 0.258 8.412 8.190 -0.060 0.000 0.451 66 G N -1.575 107.207 108.800 -0.031 0.000 2.442 66 G HA2 -0.449 3.489 3.960 -0.037 0.000 0.219 66 G HA3 -0.449 3.493 3.960 -0.031 0.000 0.219 66 G C 0.596 175.484 174.900 -0.020 0.000 1.141 66 G CA 2.488 47.570 45.100 -0.030 0.000 0.763 66 G HN 0.144 8.411 8.290 -0.038 0.000 0.554 67 D N 0.624 121.016 120.400 -0.014 0.000 2.144 67 D HA -0.270 4.365 4.640 -0.008 0.000 0.199 67 D C 1.910 178.203 176.300 -0.011 0.000 0.984 67 D CA 3.342 57.336 54.000 -0.009 0.000 0.834 67 D CB -0.610 40.187 40.800 -0.005 0.000 0.955 67 D HN -0.092 8.160 8.370 -0.015 0.109 0.465 68 L N -0.149 121.069 121.223 -0.009 0.000 2.046 68 L HA -0.276 4.035 4.340 -0.048 0.000 0.208 68 L C 1.236 178.090 176.870 -0.026 0.000 1.077 68 L CA 2.931 57.758 54.840 -0.020 0.000 0.747 68 L CB -0.390 41.681 42.059 0.021 0.000 0.896 68 L HN -0.843 7.284 8.230 0.000 0.103 0.432 69 A N -1.744 121.063 122.820 -0.020 0.000 1.898 69 A HA -0.377 3.925 4.320 -0.029 0.000 0.216 69 A C 1.738 179.308 177.584 -0.024 0.000 1.181 69 A CA 3.212 55.233 52.037 -0.027 0.000 0.620 69 A CB -0.814 18.166 19.000 -0.034 0.000 0.819 69 A HN -0.406 7.734 8.150 -0.017 0.000 0.442 70 D N -0.699 119.691 120.400 -0.016 0.000 2.144 70 D HA -0.220 4.415 4.640 -0.008 0.000 0.199 70 D C 2.243 178.542 176.300 -0.000 0.000 0.984 70 D CA 3.236 57.232 54.000 -0.008 0.000 0.834 70 D CB -0.336 40.462 40.800 -0.004 0.000 0.955 70 D HN -0.102 8.185 8.370 -0.017 0.072 0.465 71 L N 0.395 121.619 121.223 0.002 0.000 2.046 71 L HA -0.234 4.132 4.340 0.045 0.000 0.208 71 L C 1.549 178.441 176.870 0.037 0.000 1.077 71 L CA 3.146 58.006 54.840 0.032 0.000 0.747 71 L CB -0.212 41.863 42.059 0.026 0.000 0.896 71 L HN -0.033 8.089 8.230 -0.008 0.104 0.432 72 V N -0.348 119.552 119.914 -0.023 0.000 2.295 72 V HA -0.570 3.487 4.120 -0.106 0.000 0.246 72 V C 2.208 178.240 176.094 -0.104 0.000 1.049 72 V CA 4.825 67.050 62.300 -0.124 0.000 1.024 72 V CB -1.105 30.574 31.823 -0.240 0.000 0.648 72 V HN -0.497 7.591 8.190 -0.035 0.081 0.447 73 D N -0.588 119.783 120.400 -0.049 0.000 2.117 73 D HA -0.266 4.367 4.640 -0.012 0.000 0.197 73 D C 2.392 178.693 176.300 0.001 0.000 0.987 73 D CA 3.563 57.553 54.000 -0.016 0.000 0.829 73 D CB -0.541 40.258 40.800 -0.002 0.000 0.961 73 D HN -0.578 7.767 8.370 -0.041 0.000 0.460 74 K N -0.191 120.215 120.400 0.010 0.000 2.097 74 K HA -0.361 3.973 4.320 0.024 0.000 0.206 74 K C 2.124 178.743 176.600 0.032 0.000 1.049 74 K CA 3.060 59.363 56.287 0.026 0.000 0.933 74 K CB 0.128 32.649 32.500 0.034 0.000 0.717 74 K HN -0.080 8.174 8.250 0.007 0.000 0.442 75 K N -0.271 120.146 120.400 0.027 0.000 2.026 75 K HA -0.271 4.071 4.320 0.037 0.000 0.208 75 K C 2.468 179.081 176.600 0.021 0.000 1.048 75 K CA 2.852 59.152 56.287 0.022 0.000 0.929 75 K CB -0.374 32.123 32.500 -0.005 0.000 0.713 75 K HN -0.254 7.914 8.250 0.023 0.096 0.439 76 L N -2.221 119.009 121.223 0.011 0.000 2.093 76 L HA -0.323 4.040 4.340 0.039 0.000 0.208 76 L C 1.976 178.857 176.870 0.018 0.000 1.085 76 L CA 2.888 57.745 54.840 0.028 0.000 0.755 76 L CB -0.472 41.615 42.059 0.047 0.000 0.904 76 L HN -0.557 7.668 8.230 -0.009 0.000 0.435 77 A N -1.121 121.709 122.820 0.016 0.000 1.902 77 A HA -0.380 3.937 4.320 -0.004 0.000 0.217 77 A C 1.540 179.129 177.584 0.008 0.000 1.181 77 A CA 3.220 55.262 52.037 0.007 0.000 0.623 77 A CB -0.794 18.214 19.000 0.013 0.000 0.818 77 A HN 0.060 8.221 8.150 0.018 0.000 0.443 78 R N -1.446 119.080 120.500 0.044 0.000 2.081 78 R HA -0.389 4.022 4.340 0.118 0.000 0.235 78 R C 1.807 178.150 176.300 0.072 0.000 1.131 78 R CA 3.553 59.711 56.100 0.097 0.000 0.960 78 R CB -0.146 30.232 30.300 0.131 0.000 0.856 78 R HN 0.110 8.408 8.270 0.046 0.000 0.436 79 K N -0.040 120.381 120.400 0.035 0.000 2.057 79 K HA -0.286 4.107 4.320 -0.034 -0.094 0.207 79 K C 2.253 178.755 176.600 -0.164 0.000 1.049 79 K CA 3.207 59.476 56.287 -0.031 0.000 0.931 79 K CB -0.324 32.178 32.500 0.004 0.000 0.714 79 K HN -0.606 7.671 8.250 0.045 0.000 0.440 80 L N -3.402 117.734 121.223 -0.144 0.000 2.046 80 L HA -0.309 3.848 4.340 -0.305 0.000 0.208 80 L C 1.843 178.531 176.870 -0.302 0.000 1.077 80 L CA 2.560 57.266 54.840 -0.224 0.000 0.747 80 L CB 0.006 42.000 42.059 -0.109 0.000 0.896 80 L HN -0.389 7.797 8.230 -0.073 0.000 0.432 81 E N -4.750 115.315 120.200 -0.226 0.000 2.072 81 E HA -0.201 3.987 4.350 -0.269 0.000 0.191 81 E C 0.982 177.262 176.600 -0.534 0.000 0.985 81 E CA 1.752 57.949 56.400 -0.338 0.000 0.801 81 E CB 0.712 30.223 29.700 -0.314 0.000 0.750 81 E HN -0.636 7.639 8.360 -0.143 0.000 0.452 82 H N -0.925 118.068 119.070 -0.128 0.000 2.638 82 H HA 0.293 4.850 4.556 0.001 0.000 0.317 82 H C -0.522 174.679 175.328 -0.212 0.000 1.006 82 H CA -1.299 54.689 56.048 -0.099 0.000 1.222 82 H CB 0.559 30.278 29.762 -0.072 0.000 1.419 82 H HN 0.095 8.301 8.280 -0.124 0.000 0.489 83 H N 3.401 122.478 119.070 0.012 0.000 2.389 83 H HA -0.145 4.390 4.556 -0.034 0.000 0.299 83 H C -0.075 175.230 175.328 -0.038 0.000 1.081 83 H CA 3.008 59.048 56.048 -0.013 0.000 1.345 83 H CB 0.737 30.511 29.762 0.020 0.000 1.393 83 H HN 0.294 8.737 8.280 0.272 0.000 0.520 84 H N -1.965 117.109 119.070 0.006 0.000 2.529 84 H HA 0.123 4.603 4.556 -0.127 0.000 0.348 84 H C -1.062 174.193 175.328 -0.121 0.000 1.079 84 H CA -1.084 54.920 56.048 -0.074 0.000 1.198 84 H CB 0.863 30.636 29.762 0.018 0.000 1.521 84 H HN -0.437 7.991 8.280 0.247 0.000 0.514 85 H N 5.730 124.485 119.070 -0.525 0.000 2.899 85 H HA 0.078 4.544 4.556 -0.149 0.000 0.303 85 H C 0.011 175.132 175.328 -0.345 0.000 1.042 85 H CA 0.447 56.300 56.048 -0.324 0.000 1.479 85 H CB 0.462 30.080 29.762 -0.240 0.000 1.493 85 H HN 0.305 8.071 8.280 -0.857 0.000 0.534 86 H N 7.021 125.987 119.070 -0.173 0.000 2.357 86 H HA -0.225 4.291 4.556 -0.067 0.000 0.301 86 H C 0.231 175.435 175.328 -0.208 0.000 1.082 86 H CA 1.278 57.206 56.048 -0.200 0.000 1.342 86 H CB 0.714 30.274 29.762 -0.337 0.000 1.389 86 H HN 0.417 8.693 8.280 -0.006 0.000 0.511 87 H N 0.000 119.115 119.070 0.075 0.000 2.539 87 H HA 0.000 4.594 4.556 0.063 0.000 0.296 87 H CA 0.000 56.063 56.048 0.025 0.000 1.023 87 H CB 0.000 29.776 29.762 0.024 0.000 1.292 87 H HN 0.000 8.220 8.280 -0.101 0.000 0.496