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 1jnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKTAAALHIL VKEEKLALDL LEQIKNGADF GKLAKKHSIC PSGKRGGDLG DATA SEQUENCE EFRQGQMVPA FDKVVFSCPV LEPTGPLHTQ FGYHIIKVLY RN 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 4.344 4.320 0.040 0.000 0.244 1 A C 0.000 177.608 177.584 0.039 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 K N 0.535 120.953 120.400 0.031 0.000 1.985 2 K HA -0.243 4.099 4.320 0.037 0.000 0.210 2 K C -0.719 175.892 176.600 0.018 0.000 1.047 2 K CA 2.223 58.527 56.287 0.028 0.000 0.932 2 K CB 0.482 32.993 32.500 0.018 0.000 0.716 2 K HN 0.438 8.704 8.250 0.027 0.000 0.439 3 T N -9.422 105.128 114.554 -0.006 0.000 2.868 3 T HA 0.289 4.723 4.350 -0.038 -0.107 0.306 3 T C -2.171 172.467 174.700 -0.104 0.000 1.224 3 T CA -2.011 60.053 62.100 -0.059 0.000 1.012 3 T CB 3.069 71.889 68.868 -0.081 0.000 1.221 3 T HN -0.902 7.337 8.240 -0.002 0.000 0.499 4 A N 0.129 122.794 122.820 -0.259 0.000 2.413 4 A HA 0.443 4.834 4.320 -0.085 -0.122 0.307 4 A C -2.695 174.581 177.584 -0.513 0.000 1.087 4 A CA -1.707 50.190 52.037 -0.233 0.000 0.750 4 A CB 3.523 22.517 19.000 -0.010 0.000 1.296 4 A HN 0.449 8.347 8.150 -0.421 0.000 0.423 5 A N 1.034 123.709 122.820 -0.241 0.000 2.260 5 A HA 0.918 5.147 4.320 -0.458 -0.183 0.308 5 A C -1.640 175.891 177.584 -0.089 0.000 1.254 5 A CA -1.942 49.928 52.037 -0.279 0.000 0.874 5 A CB 1.345 20.208 19.000 -0.229 0.000 1.153 5 A HN -0.047 8.057 8.150 -0.027 0.030 0.527 6 A N 4.390 127.207 122.820 -0.006 0.000 2.422 6 A HA 1.194 5.897 4.320 0.189 -0.270 0.302 6 A C -2.038 175.798 177.584 0.419 0.000 1.041 6 A CA -1.942 50.291 52.037 0.327 0.000 0.708 6 A CB 3.488 23.065 19.000 0.963 0.000 1.257 6 A HN 0.217 8.298 8.150 -0.114 0.000 0.414 7 L N 1.555 122.917 121.223 0.231 0.000 2.307 7 L HA 0.299 4.820 4.340 0.301 0.000 0.282 7 L C -0.837 176.124 176.870 0.152 0.000 1.051 7 L CA -0.888 54.095 54.840 0.238 0.000 0.804 7 L CB 1.598 43.728 42.059 0.118 0.000 1.197 7 L HN -0.168 8.112 8.230 0.082 0.000 0.431 8 H N 1.713 120.857 119.070 0.125 0.000 2.667 8 H HA 0.706 5.542 4.556 0.134 -0.200 0.353 8 H C -0.752 174.643 175.328 0.112 0.000 1.072 8 H CA -1.236 54.875 56.048 0.106 0.000 1.214 8 H CB 4.016 33.790 29.762 0.020 0.000 1.600 8 H HN -0.238 8.260 8.280 0.363 0.000 0.527 9 I N 3.167 123.867 120.570 0.216 0.000 2.436 9 I HA 0.271 4.545 4.170 0.174 0.000 0.289 9 I C -2.105 174.145 176.117 0.222 0.000 1.010 9 I CA -1.122 60.293 61.300 0.190 0.000 1.098 9 I CB 3.014 41.110 38.000 0.160 0.000 1.266 9 I HN 0.322 8.644 8.210 0.188 0.000 0.434 10 L N 8.190 129.544 121.223 0.218 0.000 2.272 10 L HA 0.483 5.235 4.340 0.434 -0.152 0.289 10 L C -0.927 176.064 176.870 0.202 0.000 1.032 10 L CA -1.307 53.708 54.840 0.291 0.000 0.810 10 L CB 1.202 43.419 42.059 0.263 0.000 1.205 10 L HN 0.363 8.696 8.230 0.173 0.000 0.422 11 V N 5.707 125.741 119.914 0.199 0.000 2.427 11 V HA 0.233 4.421 4.120 0.114 0.000 0.286 11 V C 0.123 176.329 176.094 0.187 0.000 1.034 11 V CA -1.224 61.168 62.300 0.152 0.000 0.893 11 V CB 1.537 33.428 31.823 0.112 0.000 0.982 11 V HN 0.664 8.996 8.190 0.236 0.000 0.452 12 K N 6.952 127.439 120.400 0.145 0.000 2.097 12 K HA -0.287 4.116 4.320 0.138 0.000 0.206 12 K C -0.339 176.371 176.600 0.183 0.000 1.049 12 K CA 2.591 58.962 56.287 0.141 0.000 0.933 12 K CB 0.548 33.109 32.500 0.102 0.000 0.717 12 K HN 0.634 8.953 8.250 0.116 0.000 0.442 13 E N -6.017 114.288 120.200 0.175 0.000 2.393 13 E HA 0.169 4.713 4.350 0.324 0.000 0.273 13 E C -0.449 176.167 176.600 0.027 0.000 0.918 13 E CA -1.400 55.113 56.400 0.189 0.000 0.773 13 E CB 2.500 32.257 29.700 0.094 0.000 1.275 13 E HN -0.637 7.795 8.360 0.119 0.000 0.451 14 E N 2.763 122.886 120.200 -0.128 0.000 2.118 14 E HA -0.405 3.339 4.350 -1.011 0.000 0.195 14 E C 1.411 177.855 176.600 -0.260 0.000 0.992 14 E CA 3.683 59.757 56.400 -0.543 0.000 0.804 14 E CB -0.073 29.351 29.700 -0.460 0.000 0.741 14 E HN 0.678 9.104 8.360 0.110 0.000 0.458 15 K N -1.546 118.778 120.400 -0.127 0.000 2.074 15 K HA -0.331 3.935 4.320 -0.091 0.000 0.209 15 K C 2.495 179.037 176.600 -0.096 0.000 1.048 15 K CA 2.926 59.160 56.287 -0.088 0.000 0.926 15 K CB -0.650 31.826 32.500 -0.041 0.000 0.713 15 K HN 0.179 8.374 8.250 -0.079 0.008 0.444 16 L N -1.427 119.745 121.223 -0.086 0.000 2.056 16 L HA -0.276 4.006 4.340 -0.096 0.000 0.207 16 L C 1.295 178.072 176.870 -0.155 0.000 1.078 16 L CA 2.612 57.391 54.840 -0.101 0.000 0.749 16 L CB -0.271 41.755 42.059 -0.055 0.000 0.901 16 L HN -0.722 7.467 8.230 -0.064 0.003 0.433 17 A N -0.044 122.674 122.820 -0.170 0.000 1.908 17 A HA -0.373 3.850 4.320 -0.161 0.000 0.218 17 A C 1.828 179.301 177.584 -0.185 0.000 1.181 17 A CA 3.219 55.138 52.037 -0.196 0.000 0.627 17 A CB -0.982 17.829 19.000 -0.315 0.000 0.818 17 A HN -0.404 7.563 8.150 -0.172 0.080 0.445 18 L N -1.107 120.008 121.223 -0.180 0.000 2.012 18 L HA -0.480 3.783 4.340 -0.129 0.000 0.210 18 L C 1.498 178.298 176.870 -0.117 0.000 1.073 18 L CA 4.091 58.851 54.840 -0.134 0.000 0.748 18 L CB -0.263 41.726 42.059 -0.115 0.000 0.891 18 L HN 0.748 8.658 8.230 -0.195 0.203 0.431 19 D N -1.043 119.284 120.400 -0.121 0.000 2.144 19 D HA -0.278 4.309 4.640 -0.087 0.000 0.199 19 D C 2.371 178.575 176.300 -0.159 0.000 0.984 19 D CA 3.101 57.030 54.000 -0.118 0.000 0.834 19 D CB 0.207 40.938 40.800 -0.115 0.000 0.955 19 D HN -0.380 7.844 8.370 -0.125 0.071 0.465 20 L N -0.261 120.835 121.223 -0.212 0.000 2.056 20 L HA -0.251 3.916 4.340 -0.289 0.000 0.207 20 L C 1.410 178.172 176.870 -0.180 0.000 1.078 20 L CA 3.186 57.881 54.840 -0.243 0.000 0.749 20 L CB -0.613 41.297 42.059 -0.248 0.000 0.901 20 L HN 0.147 8.048 8.230 -0.208 0.204 0.433 21 L N -0.941 120.198 121.223 -0.139 0.000 1.989 21 L HA -0.539 3.745 4.340 -0.092 0.000 0.211 21 L C 2.151 178.968 176.870 -0.088 0.000 1.071 21 L CA 4.403 59.184 54.840 -0.100 0.000 0.749 21 L CB -0.551 41.459 42.059 -0.082 0.000 0.890 21 L HN 0.551 8.578 8.230 -0.142 0.118 0.431 22 E N -1.973 118.179 120.200 -0.081 0.000 2.077 22 E HA -0.495 3.827 4.350 -0.047 0.000 0.193 22 E C 2.205 178.765 176.600 -0.066 0.000 0.989 22 E CA 3.079 59.443 56.400 -0.060 0.000 0.800 22 E CB -0.066 29.602 29.700 -0.053 0.000 0.746 22 E HN -0.512 7.795 8.360 -0.087 0.000 0.452 23 Q N -0.394 119.354 119.800 -0.086 0.000 2.096 23 Q HA -0.271 4.040 4.340 -0.048 0.000 0.204 23 Q C 2.555 178.499 176.000 -0.093 0.000 0.982 23 Q CA 2.830 58.588 55.803 -0.075 0.000 0.850 23 Q CB -0.478 28.211 28.738 -0.082 0.000 0.901 23 Q HN -0.295 7.915 8.270 -0.101 0.000 0.422 24 I N -0.892 119.588 120.570 -0.151 0.000 2.179 24 I HA -0.546 3.543 4.170 -0.207 -0.043 0.242 24 I C 1.917 177.986 176.117 -0.080 0.000 1.088 24 I CA 3.743 64.928 61.300 -0.192 0.000 1.357 24 I CB -0.180 37.608 38.000 -0.355 0.000 1.051 24 I HN -0.460 7.646 8.210 -0.172 0.000 0.409 25 K N -1.692 118.679 120.400 -0.049 0.000 2.002 25 K HA -0.290 4.036 4.320 0.009 0.000 0.209 25 K C 2.058 178.650 176.600 -0.013 0.000 1.048 25 K CA 2.921 59.201 56.287 -0.012 0.000 0.930 25 K CB -0.080 32.416 32.500 -0.008 0.000 0.714 25 K HN -0.614 7.598 8.250 -0.063 0.000 0.438 26 N N -2.953 115.734 118.700 -0.022 0.000 2.120 26 N HA -0.196 4.539 4.740 -0.009 0.000 0.188 26 N C 1.790 177.292 175.510 -0.013 0.000 1.024 26 N CA 2.582 55.623 53.050 -0.015 0.000 0.852 26 N CB 0.294 38.770 38.487 -0.019 0.000 1.003 26 N HN -0.232 8.129 8.380 -0.031 0.000 0.424 27 G N -2.712 106.075 108.800 -0.022 0.000 2.808 27 G HA2 0.118 4.074 3.960 -0.008 0.000 0.210 27 G HA3 0.118 4.066 3.960 -0.020 0.000 0.210 27 G C -1.630 173.262 174.900 -0.014 0.000 1.177 27 G CA -0.319 44.771 45.100 -0.016 0.000 0.853 27 G HN 0.035 8.180 8.290 -0.035 0.124 0.625 28 A N -0.015 122.784 122.820 -0.035 0.000 2.197 28 A HA -0.289 4.000 4.320 -0.040 0.007 0.506 28 A C -2.081 175.506 177.584 0.004 0.000 0.734 28 A CA 0.668 52.697 52.037 -0.014 0.000 0.468 28 A CB -1.175 17.842 19.000 0.027 0.000 2.871 28 A HN -0.696 7.372 8.150 -0.065 0.043 0.418 29 D N 1.924 122.303 120.400 -0.035 0.000 2.686 29 D HA 0.018 4.712 4.640 0.090 0.000 0.229 29 D C -0.560 175.742 176.300 0.003 0.000 1.391 29 D CA -0.251 53.764 54.000 0.026 0.000 0.948 29 D CB 0.711 41.515 40.800 0.007 0.000 1.513 29 D HN -0.473 7.803 8.370 -0.157 0.000 0.522 30 F N 2.522 122.492 119.950 0.033 0.000 2.146 30 F HA -0.226 4.325 4.527 0.041 0.000 0.298 30 F C 1.416 177.245 175.800 0.048 0.000 1.096 30 F CA 3.285 61.308 58.000 0.038 0.000 1.275 30 F CB 0.453 39.471 39.000 0.029 0.000 1.008 30 F HN 0.242 8.784 8.300 0.404 0.000 0.480 31 G N -3.013 105.926 108.800 0.232 0.000 2.433 31 G HA2 -0.372 3.682 3.960 0.157 0.000 0.216 31 G HA3 -0.372 3.661 3.960 0.123 0.000 0.216 31 G C 1.099 176.058 174.900 0.098 0.000 1.186 31 G CA 1.785 46.973 45.100 0.147 0.000 0.779 31 G HN 0.523 8.961 8.290 0.247 0.000 0.543 32 K N 1.667 122.111 120.400 0.073 0.000 2.097 32 K HA -0.248 4.092 4.320 0.035 0.000 0.205 32 K C 2.324 178.945 176.600 0.036 0.000 1.050 32 K CA 2.629 58.940 56.287 0.040 0.000 0.938 32 K CB -0.203 32.313 32.500 0.026 0.000 0.718 32 K HN -0.254 8.045 8.250 0.080 0.000 0.442 33 L N -1.105 120.143 121.223 0.041 0.000 2.046 33 L HA -0.345 4.063 4.340 0.113 0.000 0.208 33 L C 1.894 178.841 176.870 0.128 0.000 1.077 33 L CA 3.145 58.036 54.840 0.085 0.000 0.747 33 L CB -0.398 41.654 42.059 -0.012 0.000 0.896 33 L HN 0.159 8.302 8.230 0.030 0.106 0.432 34 A N -1.413 121.472 122.820 0.108 0.000 1.908 34 A HA -0.396 4.008 4.320 0.140 0.000 0.218 34 A C 1.760 179.397 177.584 0.087 0.000 1.181 34 A CA 3.260 55.370 52.037 0.121 0.000 0.627 34 A CB -1.053 18.027 19.000 0.134 0.000 0.818 34 A HN -0.146 8.064 8.150 0.101 0.000 0.445 35 K N -1.490 118.944 120.400 0.057 0.000 2.032 35 K HA -0.415 3.921 4.320 0.028 0.000 0.209 35 K C 2.217 178.808 176.600 -0.015 0.000 1.048 35 K CA 3.235 59.536 56.287 0.023 0.000 0.927 35 K CB -0.347 32.162 32.500 0.015 0.000 0.712 35 K HN -0.483 7.725 8.250 0.062 0.079 0.441 36 K N -2.380 117.984 120.400 -0.059 0.000 2.062 36 K HA -0.236 3.984 4.320 -0.166 0.000 0.205 36 K C 2.139 178.571 176.600 -0.281 0.000 1.051 36 K CA 2.514 58.674 56.287 -0.212 0.000 0.941 36 K CB 0.071 32.372 32.500 -0.332 0.000 0.719 36 K HN -0.194 8.039 8.250 -0.027 0.000 0.440 37 H N -4.074 115.001 119.070 0.009 0.000 2.639 37 H HA 0.151 4.714 4.556 0.010 0.000 0.267 37 H C 1.196 176.540 175.328 0.027 0.000 0.958 37 H CA 1.216 57.272 56.048 0.014 0.000 1.221 37 H CB 1.091 30.858 29.762 0.007 0.000 1.446 37 H HN -0.281 8.039 8.280 0.066 0.000 0.512 38 S N -0.169 115.613 115.700 0.136 0.000 2.370 38 S HA -0.179 4.361 4.470 0.116 0.000 0.226 38 S C 1.214 175.855 174.600 0.069 0.000 1.033 38 S CA 1.927 60.187 58.200 0.100 0.000 1.011 38 S CB 0.766 64.015 63.200 0.081 0.000 0.852 38 S HN -0.370 8.014 8.310 0.125 0.000 0.457 39 I N -1.086 119.510 120.570 0.044 0.000 5.253 39 I HA -0.312 3.867 4.170 0.014 0.000 0.148 39 I C -1.509 174.626 176.117 0.031 0.000 1.456 39 I CA 0.819 62.136 61.300 0.028 0.000 2.570 39 I CB -1.140 36.879 38.000 0.032 0.000 2.585 39 I HN 0.017 8.248 8.210 0.034 0.000 0.337 40 C N -3.289 116.030 119.300 0.031 0.000 2.913 40 C HA 0.519 4.994 4.460 0.025 0.000 0.322 40 C C -0.540 174.457 174.990 0.011 0.000 1.292 40 C CA -3.975 55.057 59.018 0.025 0.000 1.649 40 C CB 2.692 30.451 27.740 0.033 0.000 2.139 40 C HN -0.676 7.532 8.230 0.034 0.042 0.475 41 P HA -0.182 4.235 4.420 -0.005 0.000 0.221 41 P C -0.491 176.799 177.300 -0.017 0.000 1.145 41 P CA 1.928 65.023 63.100 -0.008 0.000 0.795 41 P CB -0.105 31.587 31.700 -0.013 0.000 0.775 42 S N -3.268 112.420 115.700 -0.020 0.000 2.573 42 S HA 0.174 4.622 4.470 -0.036 0.000 0.244 42 S C 0.739 175.336 174.600 -0.004 0.000 0.984 42 S CA -0.843 57.339 58.200 -0.031 0.000 1.001 42 S CB -0.283 62.878 63.200 -0.064 0.000 0.788 42 S HN -0.539 7.721 8.310 -0.013 0.042 0.456 43 G N 2.546 111.352 108.800 0.010 0.000 2.425 43 G HA2 -0.243 3.743 3.960 0.043 0.000 0.213 43 G HA3 -0.243 3.733 3.960 0.027 0.000 0.213 43 G C 0.847 175.763 174.900 0.025 0.000 1.201 43 G CA 1.481 46.597 45.100 0.028 0.000 0.799 43 G HN 0.309 8.429 8.290 0.005 0.173 0.534 44 K N 0.538 120.947 120.400 0.014 0.000 2.097 44 K HA -0.289 4.042 4.320 0.018 0.000 0.206 44 K C 1.463 178.070 176.600 0.011 0.000 1.049 44 K CA 2.774 59.068 56.287 0.012 0.000 0.933 44 K CB -0.003 32.500 32.500 0.004 0.000 0.717 44 K HN -0.038 8.217 8.250 0.008 0.000 0.442 45 R N -1.906 118.594 120.500 -0.001 0.000 2.123 45 R HA 0.039 4.376 4.340 -0.004 0.000 0.209 45 R C 2.351 178.644 176.300 -0.011 0.000 1.078 45 R CA 1.358 57.451 56.100 -0.011 0.000 1.028 45 R CB -0.186 30.095 30.300 -0.031 0.000 0.939 45 R HN -0.205 8.062 8.270 -0.006 0.000 0.463 46 G N -1.262 107.526 108.800 -0.020 0.000 2.422 46 G HA2 -0.213 3.695 3.960 -0.087 0.000 0.218 46 G HA3 -0.213 3.815 3.960 -0.029 -0.085 0.218 46 G C 0.852 175.791 174.900 0.064 0.000 1.146 46 G CA 1.605 46.691 45.100 -0.024 0.000 0.769 46 G HN -0.339 7.783 8.290 -0.021 0.156 0.547 47 G N -3.100 105.745 108.800 0.074 0.000 2.708 47 G HA2 -0.204 3.845 3.960 0.149 0.000 0.210 47 G HA3 -0.204 3.880 3.960 0.095 -0.067 0.210 47 G C -1.751 173.217 174.900 0.114 0.000 1.141 47 G CA 0.019 45.186 45.100 0.112 0.000 0.788 47 G HN -0.461 7.744 8.290 0.049 0.115 0.531 48 D N -1.674 118.782 120.400 0.093 0.000 2.914 48 D HA 0.053 4.760 4.640 0.112 0.000 0.236 48 D C -1.255 175.084 176.300 0.064 0.000 1.405 48 D CA -0.143 53.908 54.000 0.085 0.000 0.900 48 D CB 0.139 40.971 40.800 0.053 0.000 1.518 48 D HN -0.494 7.684 8.370 0.070 0.234 0.548 49 L N 0.991 122.279 121.223 0.108 0.000 2.599 49 L HA 0.016 4.428 4.340 0.030 -0.054 0.230 49 L C 0.709 177.640 176.870 0.101 0.000 1.141 49 L CA 0.404 55.304 54.840 0.099 0.000 0.877 49 L CB -0.149 41.990 42.059 0.133 0.000 1.009 49 L HN -0.452 7.884 8.230 0.177 0.000 0.447 50 G N -1.682 107.135 108.800 0.027 0.000 2.527 50 G HA2 -0.425 3.439 3.960 -0.160 0.000 0.268 50 G HA3 -0.425 3.475 3.960 -0.099 0.000 0.268 50 G C -1.989 172.777 174.900 -0.223 0.000 1.175 50 G CA -0.048 44.988 45.100 -0.107 0.000 0.962 50 G HN -0.877 7.483 8.290 0.047 -0.042 0.560 51 E N 2.078 122.115 120.200 -0.273 0.000 2.191 51 E HA 0.851 4.988 4.350 -0.661 -0.183 0.278 51 E C -0.125 176.302 176.600 -0.288 0.000 0.972 51 E CA -1.313 54.832 56.400 -0.424 0.000 0.804 51 E CB 2.312 31.819 29.700 -0.322 0.000 1.110 51 E HN -0.084 8.151 8.360 -0.209 0.000 0.394 52 F N 0.584 120.452 119.950 -0.136 0.000 2.662 52 F HA 0.523 4.966 4.527 -0.140 0.000 0.312 52 F C -1.936 173.757 175.800 -0.178 0.000 1.113 52 F CA -2.511 55.385 58.000 -0.174 0.000 0.951 52 F CB 3.227 42.077 39.000 -0.251 0.000 1.344 52 F HN 0.406 7.888 8.300 -1.364 0.000 0.462 53 R N -0.940 119.660 120.500 0.168 0.000 2.549 53 R HA 0.310 4.697 4.340 0.078 0.000 0.259 53 R C 0.935 177.277 176.300 0.070 0.000 1.095 53 R CA -1.288 54.870 56.100 0.097 0.000 1.148 53 R CB 2.078 32.406 30.300 0.047 0.000 1.181 53 R HN -0.572 7.942 8.270 0.127 -0.168 0.571 54 Q N -0.017 119.835 119.800 0.087 0.000 2.439 54 Q HA -0.190 4.155 4.340 0.008 0.000 0.211 54 Q C 0.567 176.561 176.000 -0.010 0.000 0.978 54 Q CA 1.912 57.765 55.803 0.084 0.000 0.897 54 Q CB -0.521 28.348 28.738 0.217 0.000 0.956 54 Q HN 0.463 8.805 8.270 0.120 0.000 0.483 55 G N -2.355 106.434 108.800 -0.019 0.000 4.126 55 G HA2 0.108 4.053 3.960 -0.026 0.000 0.282 55 G HA3 0.108 4.063 3.960 -0.009 0.000 0.282 55 G C -1.172 173.670 174.900 -0.098 0.000 1.221 55 G CA -0.871 44.208 45.100 -0.036 0.000 1.527 55 G HN 0.062 8.291 8.290 0.007 0.065 0.612 56 Q N 0.634 120.315 119.800 -0.198 0.000 2.462 56 Q HA 0.073 4.305 4.340 -0.181 0.000 0.194 56 Q C 0.062 175.873 176.000 -0.315 0.000 0.694 56 Q CA 0.684 56.329 55.803 -0.263 0.000 0.873 56 Q CB 0.415 28.920 28.738 -0.389 0.000 1.261 56 Q HN -0.401 7.669 8.270 -0.241 0.055 0.531 57 M N -0.825 118.506 119.600 -0.449 0.000 2.969 57 M HA -0.002 4.245 4.480 -0.388 0.000 0.234 57 M C -1.020 175.109 176.300 -0.286 0.000 1.409 57 M CA 1.481 56.514 55.300 -0.445 0.000 1.314 57 M CB 1.654 33.834 32.600 -0.700 0.000 1.130 57 M HN -0.069 7.869 8.290 -0.587 0.000 0.558 58 V N -2.655 117.125 119.914 -0.222 0.000 2.891 58 V HA 0.312 4.437 4.120 0.009 0.000 0.304 58 V C -1.774 174.384 176.094 0.106 0.000 1.171 58 V CA -3.013 59.272 62.300 -0.025 0.000 0.943 58 V CB 2.790 34.596 31.823 -0.028 0.000 1.037 58 V HN -0.542 7.459 8.190 -0.315 0.000 0.427 59 P HA -0.145 4.388 4.420 0.188 0.000 0.214 59 P C 1.022 178.464 177.300 0.236 0.000 1.163 59 P CA 2.292 65.502 63.100 0.184 0.000 0.883 59 P CB 0.107 31.896 31.700 0.148 0.000 0.788 60 A N -2.271 120.687 122.820 0.230 0.000 2.067 60 A HA -0.400 4.033 4.320 0.189 0.000 0.224 60 A C 1.144 178.871 177.584 0.237 0.000 1.172 60 A CA 2.497 54.672 52.037 0.231 0.000 0.662 60 A CB -1.212 17.960 19.000 0.286 0.000 0.814 60 A HN 0.283 8.566 8.150 0.221 0.000 0.468 61 F N -1.478 118.543 119.950 0.119 0.000 2.126 61 F HA -0.485 4.119 4.527 0.129 0.000 0.299 61 F C 1.114 176.962 175.800 0.080 0.000 1.096 61 F CA 3.634 61.699 58.000 0.107 0.000 1.255 61 F CB 0.110 39.156 39.000 0.076 0.000 0.997 61 F HN -0.571 7.801 8.300 0.387 0.160 0.479 62 D N -0.647 119.882 120.400 0.216 0.000 2.123 62 D HA -0.434 4.154 4.640 -0.087 0.000 0.196 62 D C 2.158 178.525 176.300 0.111 0.000 0.992 62 D CA 3.952 58.018 54.000 0.111 0.000 0.833 62 D CB -0.071 40.911 40.800 0.303 0.000 0.954 62 D HN 0.720 9.185 8.370 0.370 0.127 0.455 63 K N -1.174 119.311 120.400 0.141 0.000 2.009 63 K HA -0.304 4.144 4.320 0.213 0.000 0.210 63 K C 2.005 178.644 176.600 0.064 0.000 1.049 63 K CA 2.785 59.160 56.287 0.146 0.000 0.929 63 K CB 0.003 32.579 32.500 0.127 0.000 0.714 63 K HN -0.872 7.374 8.250 0.155 0.098 0.440 64 V N 0.088 119.978 119.914 -0.039 0.000 2.323 64 V HA -0.337 3.767 4.120 -0.027 0.000 0.244 64 V C 1.842 177.809 176.094 -0.212 0.000 1.041 64 V CA 3.128 65.370 62.300 -0.097 0.000 1.025 64 V CB 0.439 32.198 31.823 -0.107 0.000 0.656 64 V HN -0.442 7.728 8.190 -0.033 0.000 0.451 65 V N 0.778 120.412 119.914 -0.467 0.000 2.453 65 V HA -0.386 3.458 4.120 -0.458 0.000 0.252 65 V C 0.230 176.078 176.094 -0.410 0.000 1.068 65 V CA 3.626 65.584 62.300 -0.571 0.000 1.070 65 V CB -0.413 30.835 31.823 -0.958 0.000 0.664 65 V HN 0.177 8.003 8.190 -0.607 0.000 0.461 66 F N -4.203 115.678 119.950 -0.116 0.000 2.727 66 F HA 0.129 4.629 4.527 -0.044 0.000 0.302 66 F C 0.728 176.503 175.800 -0.042 0.000 1.097 66 F CA -0.462 57.506 58.000 -0.054 0.000 1.330 66 F CB 0.077 39.061 39.000 -0.026 0.000 1.084 66 F HN -0.413 7.689 8.300 -0.112 0.131 0.578 67 S N 0.299 116.056 115.700 0.095 0.000 2.346 67 S HA 0.042 4.558 4.470 0.076 0.000 0.204 67 S C -0.231 174.383 174.600 0.023 0.000 1.008 67 S CA 1.928 60.162 58.200 0.057 0.000 0.925 67 S CB 1.247 64.466 63.200 0.031 0.000 0.903 67 S HN 0.229 8.359 8.310 0.012 0.188 0.537 68 C N 1.535 120.825 119.300 -0.018 0.000 2.376 68 C HA 0.372 4.826 4.460 -0.011 0.000 0.335 68 C C -2.396 172.563 174.990 -0.053 0.000 1.229 68 C CA -2.037 56.964 59.018 -0.029 0.000 1.867 68 C CB 1.922 29.638 27.740 -0.040 0.000 2.319 68 C HN -0.425 7.780 8.230 -0.042 0.000 0.515 69 P HA -0.045 4.343 4.420 -0.053 0.000 0.274 69 P C -0.694 176.566 177.300 -0.067 0.000 1.246 69 P CA -0.614 62.457 63.100 -0.047 0.000 0.795 69 P CB 0.552 32.237 31.700 -0.025 0.000 1.006 70 V N 0.154 120.027 119.914 -0.069 0.000 3.625 70 V HA -0.306 3.769 4.120 -0.076 0.000 0.302 70 V C 0.649 176.702 176.094 -0.067 0.000 1.112 70 V CA 0.466 62.725 62.300 -0.068 0.000 1.173 70 V CB 0.626 32.416 31.823 -0.056 0.000 1.096 70 V HN -0.065 8.086 8.190 -0.065 0.000 0.486 71 L N -0.303 120.877 121.223 -0.071 0.000 3.717 71 L HA -0.359 3.933 4.340 -0.080 0.000 0.411 71 L C -1.456 175.368 176.870 -0.078 0.000 1.233 71 L CA 1.454 56.248 54.840 -0.076 0.000 0.917 71 L CB -1.259 40.759 42.059 -0.069 0.000 1.902 71 L HN 0.646 8.723 8.230 -0.067 0.113 0.894 72 E N -2.091 118.054 120.200 -0.091 0.000 2.640 72 E HA 0.245 4.543 4.350 -0.087 0.000 0.360 72 E C -2.322 174.208 176.600 -0.116 0.000 1.014 72 E CA -2.787 53.559 56.400 -0.090 0.000 0.757 72 E CB 2.256 31.918 29.700 -0.063 0.000 1.565 72 E HN -0.419 7.867 8.360 -0.098 0.015 0.381 73 P HA -0.009 4.393 4.420 -0.236 -0.123 0.265 73 P C -0.850 176.382 177.300 -0.113 0.000 1.187 73 P CA 0.048 63.015 63.100 -0.223 0.000 0.766 73 P CB 0.485 31.929 31.700 -0.427 0.000 0.820 74 T N 3.708 118.211 114.554 -0.086 0.000 2.912 74 T HA 0.202 4.544 4.350 -0.013 0.000 0.299 74 T C -1.279 173.427 174.700 0.010 0.000 1.052 74 T CA -0.359 61.724 62.100 -0.029 0.000 0.996 74 T CB 3.257 72.099 68.868 -0.045 0.000 1.070 74 T HN 0.410 8.581 8.240 -0.114 0.000 0.465 75 G N 2.610 111.430 108.800 0.034 0.000 2.359 75 G HA2 -0.102 3.951 3.960 0.042 0.000 0.303 75 G HA3 -0.102 3.903 3.960 0.076 0.000 0.303 75 G C -3.237 171.688 174.900 0.042 0.000 1.293 75 G CA -0.417 44.714 45.100 0.052 0.000 0.964 75 G HN -0.115 8.191 8.290 0.027 0.000 0.531 76 P HA 0.020 4.615 4.420 0.095 -0.118 0.276 76 P C -1.821 175.491 177.300 0.021 0.000 1.230 76 P CA -0.358 62.771 63.100 0.049 0.000 0.776 76 P CB 0.875 32.586 31.700 0.017 0.000 0.888 77 L N 2.436 123.697 121.223 0.062 0.000 2.358 77 L HA 0.366 4.664 4.340 -0.069 0.000 0.268 77 L C -0.764 176.075 176.870 -0.052 0.000 1.032 77 L CA -1.989 52.853 54.840 0.003 0.000 0.805 77 L CB 3.413 45.525 42.059 0.090 0.000 1.253 77 L HN 0.643 8.821 8.230 0.123 0.126 0.452 78 H N 2.004 121.120 119.070 0.077 0.000 2.722 78 H HA 0.207 4.572 4.556 -0.319 0.000 0.328 78 H C 0.027 175.267 175.328 -0.146 0.000 1.067 78 H CA 1.437 57.418 56.048 -0.112 0.000 1.447 78 H CB 0.884 30.617 29.762 -0.049 0.000 1.469 78 H HN 0.168 8.476 8.280 0.047 0.000 0.544 79 T N 2.462 116.892 114.554 -0.207 0.000 2.868 79 T HA 0.209 4.567 4.350 0.014 0.000 0.306 79 T C 0.747 175.349 174.700 -0.163 0.000 1.224 79 T CA -1.869 60.154 62.100 -0.128 0.000 1.012 79 T CB 2.001 70.686 68.868 -0.304 0.000 1.221 79 T HN 0.111 8.096 8.240 -0.426 0.000 0.499 80 Q N 3.033 122.794 119.800 -0.065 0.000 2.170 80 Q HA -0.181 4.037 4.340 -0.204 0.000 0.203 80 Q C 0.544 176.350 176.000 -0.323 0.000 0.976 80 Q CA 2.672 58.342 55.803 -0.223 0.000 0.858 80 Q CB 0.010 28.573 28.738 -0.293 0.000 0.907 80 Q HN 0.623 8.920 8.270 0.045 0.000 0.433 81 F N -3.180 116.698 119.950 -0.119 0.000 2.661 81 F HA -0.173 4.334 4.527 -0.033 0.000 0.298 81 F C -0.541 175.180 175.800 -0.131 0.000 1.137 81 F CA 0.792 58.749 58.000 -0.072 0.000 1.454 81 F CB 0.821 39.846 39.000 0.041 0.000 1.103 81 F HN -0.506 7.942 8.300 0.284 0.023 0.577 82 G N -3.067 105.646 108.800 -0.145 0.000 2.272 82 G HA2 -0.130 3.698 3.960 -0.220 0.000 0.068 82 G HA3 -0.130 3.998 3.960 -0.000 -0.168 0.068 82 G C -2.927 171.633 174.900 -0.567 0.000 1.073 82 G CA 0.026 45.001 45.100 -0.207 0.000 1.154 82 G HN -0.513 7.454 8.290 -0.232 0.184 0.429 83 Y N 0.581 120.806 120.300 -0.126 0.000 2.361 83 Y HA 0.696 5.306 4.550 -0.180 -0.169 0.337 83 Y C -1.064 174.791 175.900 -0.075 0.000 0.965 83 Y CA -1.355 56.660 58.100 -0.143 0.000 1.091 83 Y CB 3.945 42.355 38.460 -0.083 0.000 1.182 83 Y HN -0.112 8.250 8.280 0.136 0.000 0.450 84 H N 3.392 122.563 119.070 0.168 0.000 2.519 84 H HA 0.399 5.183 4.556 0.158 -0.134 0.316 84 H C -0.933 174.464 175.328 0.115 0.000 1.065 84 H CA -1.680 54.458 56.048 0.150 0.000 1.264 84 H CB 2.514 32.371 29.762 0.158 0.000 1.413 84 H HN 0.652 8.948 8.280 0.026 0.000 0.465 85 I N 5.744 126.457 120.570 0.238 0.000 2.354 85 I HA 0.340 4.694 4.170 0.124 -0.110 0.292 85 I C -2.456 173.689 176.117 0.048 0.000 0.989 85 I CA -0.944 60.445 61.300 0.148 0.000 1.188 85 I CB 2.693 40.798 38.000 0.176 0.000 1.342 85 I HN 0.132 8.500 8.210 0.264 0.000 0.457 86 I N 8.568 129.102 120.570 -0.059 0.000 2.498 86 I HA 0.724 4.800 4.170 -0.514 -0.214 0.290 86 I C -1.994 173.985 176.117 -0.230 0.000 1.032 86 I CA -1.749 59.365 61.300 -0.310 0.000 1.073 86 I CB 4.215 42.024 38.000 -0.318 0.000 1.251 86 I HN 0.758 8.959 8.210 -0.015 0.000 0.426 87 K N 6.969 127.221 120.400 -0.246 0.000 2.213 87 K HA 0.444 4.604 4.320 -0.267 0.000 0.270 87 K C -2.184 174.352 176.600 -0.107 0.000 1.002 87 K CA -1.344 54.807 56.287 -0.227 0.000 0.868 87 K CB 1.998 34.331 32.500 -0.278 0.000 1.093 87 K HN 0.504 8.594 8.250 -0.265 0.000 0.454 88 V N 5.437 125.294 119.914 -0.095 0.000 2.435 88 V HA 0.360 4.594 4.120 0.029 -0.096 0.290 88 V C -1.041 175.043 176.094 -0.017 0.000 1.030 88 V CA -0.529 61.751 62.300 -0.033 0.000 0.881 88 V CB 0.526 32.302 31.823 -0.079 0.000 0.983 88 V HN 0.492 8.603 8.190 -0.132 0.000 0.445 89 L N 5.262 126.510 121.223 0.043 0.000 2.205 89 L HA 0.339 4.681 4.340 0.004 0.000 0.242 89 L C -0.756 176.209 176.870 0.159 0.000 1.115 89 L CA -1.157 53.739 54.840 0.092 0.000 0.987 89 L CB 2.288 44.485 42.059 0.230 0.000 1.568 89 L HN 0.396 8.659 8.230 0.055 0.000 0.450 90 Y N -1.885 118.373 120.300 -0.071 0.000 2.581 90 Y HA -0.448 4.068 4.550 -0.057 0.000 0.484 90 Y C 0.591 176.448 175.900 -0.071 0.000 0.933 90 Y CA 2.151 60.209 58.100 -0.071 0.000 3.277 90 Y CB -0.578 37.829 38.460 -0.088 0.000 0.924 90 Y HN -0.132 8.091 8.280 -0.096 0.000 0.583 91 R N 0.866 121.431 120.500 0.109 0.000 3.332 91 R HA -0.430 3.983 4.340 0.000 -0.072 0.263 91 R C -2.015 174.299 176.300 0.022 0.000 1.053 91 R CA 0.923 57.036 56.100 0.023 0.000 0.705 91 R CB -1.982 28.316 30.300 -0.004 0.000 1.166 91 R HN 0.295 8.729 8.270 0.132 -0.085 0.427 92 N N 0.000 118.724 118.700 0.040 0.000 1.763 92 N HA 0.000 4.752 4.740 0.020 0.000 0.220 92 N CA 0.000 53.068 53.050 0.030 0.000 0.885 92 N CB 0.000 38.498 38.487 0.019 0.000 1.341 92 N HN 0.000 8.413 8.380 0.056 0.000 0.667