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 2ken_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEPQLTKIVD IVENGQWANL KAKVIQLWEN THESISQVGL LGDETGIIKF DATA SEQUENCE TIWKNAELPL LEQGESYLLR SVVVGEYNDR FQVQVNKNSS IEKLSEPIEV DATA SEQUENCE GLEHHHHHH 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 E N 3.818 124.021 120.200 0.006 0.000 2.373 2 E HA 0.354 4.709 4.350 0.009 0.000 0.263 2 E C -1.365 175.242 176.600 0.013 0.000 1.073 2 E CA -1.393 55.012 56.400 0.009 0.000 0.894 2 E CB 0.567 30.271 29.700 0.007 0.000 1.008 2 E HN -0.040 8.323 8.360 0.005 0.000 0.420 3 P HA -0.013 4.421 4.420 0.024 0.000 0.272 3 P C -1.541 175.774 177.300 0.025 0.000 1.240 3 P CA -0.283 62.832 63.100 0.024 0.000 0.791 3 P CB 0.933 32.652 31.700 0.032 0.000 0.978 4 Q N 0.491 120.311 119.800 0.033 0.000 2.307 4 Q HA 0.013 4.367 4.340 0.023 0.000 0.259 4 Q C -1.262 174.756 176.000 0.030 0.000 0.998 4 Q CA -0.310 55.512 55.803 0.031 0.000 0.923 4 Q CB 0.299 29.060 28.738 0.039 0.000 1.196 4 Q HN 0.140 8.434 8.270 0.040 0.000 0.416 5 L N 7.511 128.746 121.223 0.020 0.000 2.292 5 L HA 0.596 5.152 4.340 0.019 -0.205 0.284 5 L C 0.549 177.425 176.870 0.010 0.000 1.065 5 L CA -0.901 53.948 54.840 0.015 0.000 0.806 5 L CB 0.126 42.190 42.059 0.008 0.000 1.175 5 L HN 0.345 8.584 8.230 0.016 0.000 0.431 6 T N 6.249 120.808 114.554 0.007 0.000 2.863 6 T HA 0.219 4.567 4.350 -0.005 0.000 0.285 6 T C -1.429 173.264 174.700 -0.012 0.000 1.009 6 T CA -0.884 61.214 62.100 -0.003 0.000 0.989 6 T CB 2.600 71.466 68.868 -0.002 0.000 1.004 6 T HN 0.187 8.433 8.240 0.010 0.000 0.455 7 K N 3.627 124.016 120.400 -0.019 0.000 2.098 7 K HA 0.177 4.486 4.320 -0.018 0.000 0.258 7 K C 1.708 178.289 176.600 -0.031 0.000 0.973 7 K CA -1.452 54.822 56.287 -0.021 0.000 0.898 7 K CB 1.575 34.064 32.500 -0.019 0.000 1.057 7 K HN 0.080 8.318 8.250 -0.020 0.000 0.447 8 I N 3.704 124.259 120.570 -0.026 0.000 2.163 8 I HA -0.324 3.827 4.170 -0.033 0.000 0.243 8 I C 1.928 178.018 176.117 -0.044 0.000 1.085 8 I CA 2.904 64.187 61.300 -0.028 0.000 1.347 8 I CB -1.202 36.792 38.000 -0.010 0.000 1.044 8 I HN 0.484 8.682 8.210 -0.020 0.000 0.408 9 V N -0.492 119.402 119.914 -0.034 0.000 3.078 9 V HA -0.264 3.832 4.120 -0.040 0.000 0.265 9 V C 0.369 176.427 176.094 -0.060 0.000 1.122 9 V CA 2.516 64.792 62.300 -0.039 0.000 1.141 9 V CB -0.384 31.426 31.823 -0.021 0.000 0.735 9 V HN -0.308 7.866 8.190 -0.023 0.003 0.498 10 D N -1.880 118.484 120.400 -0.061 0.000 2.349 10 D HA 0.118 4.721 4.640 -0.062 0.000 0.214 10 D C 0.836 177.077 176.300 -0.098 0.000 1.063 10 D CA 0.584 54.545 54.000 -0.065 0.000 0.847 10 D CB 0.647 41.422 40.800 -0.042 0.000 0.933 10 D HN -0.170 7.950 8.370 -0.052 0.220 0.513 11 I N -0.926 119.560 120.570 -0.139 0.000 2.045 11 I HA -0.303 3.780 4.170 -0.146 0.000 0.233 11 I C 1.271 177.225 176.117 -0.273 0.000 1.048 11 I CA 2.917 64.094 61.300 -0.205 0.000 1.313 11 I CB 0.747 38.582 38.000 -0.276 0.000 1.043 11 I HN -0.369 7.579 8.210 -0.127 0.185 0.393 12 V N -4.917 114.748 119.914 -0.415 0.000 3.785 12 V HA -0.520 3.260 4.120 -0.567 0.000 0.188 12 V C -1.270 174.659 176.094 -0.275 0.000 0.550 12 V CA 1.483 63.553 62.300 -0.383 0.000 0.989 12 V CB -2.256 29.455 31.823 -0.186 0.000 1.081 12 V HN -0.006 7.900 8.190 -0.472 0.000 1.045 13 E N -1.745 118.272 120.200 -0.304 0.000 2.531 13 E HA 0.073 4.384 4.350 -0.064 0.000 0.323 13 E C -1.899 174.653 176.600 -0.079 0.000 0.908 13 E CA -1.360 54.966 56.400 -0.123 0.000 0.792 13 E CB 2.644 32.300 29.700 -0.075 0.000 1.360 13 E HN -0.422 7.629 8.360 -0.440 0.045 0.394 14 N N 4.245 122.965 118.700 0.034 0.000 2.515 14 N HA -0.053 4.731 4.740 0.073 0.000 0.279 14 N C 0.539 176.054 175.510 0.008 0.000 1.164 14 N CA -0.404 52.697 53.050 0.085 0.000 0.982 14 N CB 0.111 38.721 38.487 0.206 0.000 1.170 14 N HN 0.076 8.503 8.380 0.078 0.000 0.474 15 G N 0.007 108.776 108.800 -0.052 0.000 2.160 15 G HA2 -0.398 3.493 3.960 -0.208 0.000 0.251 15 G HA3 -0.398 3.534 3.960 -0.048 0.000 0.251 15 G C -1.025 173.758 174.900 -0.194 0.000 1.008 15 G CA 0.449 45.472 45.100 -0.128 0.000 0.724 15 G HN 0.522 8.644 8.290 -0.047 0.141 0.514 16 Q N -0.893 118.789 119.800 -0.197 0.000 2.230 16 Q HA 0.095 4.425 4.340 -0.018 0.000 0.253 16 Q C -0.851 175.005 176.000 -0.240 0.000 0.919 16 Q CA -1.106 54.622 55.803 -0.125 0.000 0.908 16 Q CB 2.036 30.743 28.738 -0.052 0.000 1.245 16 Q HN -0.488 7.653 8.270 -0.165 0.031 0.437 17 W N 4.317 125.632 121.300 0.026 0.000 2.361 17 W HA 0.609 5.516 4.660 0.036 -0.226 0.309 17 W C -0.309 176.222 176.519 0.019 0.000 1.122 17 W CA -0.579 56.782 57.345 0.027 0.000 1.208 17 W CB 1.186 30.660 29.460 0.025 0.000 1.246 17 W HN 0.243 8.588 8.180 0.275 0.000 0.490 18 A N 2.448 125.401 122.820 0.221 0.000 2.506 18 A HA 0.260 4.666 4.320 0.143 0.000 0.305 18 A C -3.156 174.496 177.584 0.114 0.000 1.166 18 A CA -0.308 51.809 52.037 0.134 0.000 0.638 18 A CB 2.900 21.940 19.000 0.067 0.000 1.336 18 A HN 0.380 8.661 8.150 0.219 0.000 0.493 19 N N -2.562 116.181 118.700 0.072 0.000 2.249 19 N HA 0.746 5.635 4.740 0.068 -0.108 0.296 19 N C -1.521 174.007 175.510 0.029 0.000 1.051 19 N CA -0.072 53.013 53.050 0.057 0.000 0.815 19 N CB 3.321 41.841 38.487 0.054 0.000 1.487 19 N HN -0.258 8.158 8.380 0.059 0.000 0.475 20 L N 0.923 122.155 121.223 0.016 0.000 2.409 20 L HA 0.414 4.753 4.340 -0.002 0.000 0.262 20 L C -1.341 175.523 176.870 -0.011 0.000 0.992 20 L CA -0.324 54.513 54.840 -0.004 0.000 0.817 20 L CB 4.626 46.674 42.059 -0.018 0.000 1.350 20 L HN 0.160 8.402 8.230 0.021 0.000 0.411 21 K N 2.053 122.444 120.400 -0.014 0.000 2.292 21 K HA 0.603 5.049 4.320 -0.006 -0.129 0.257 21 K C -1.514 175.071 176.600 -0.025 0.000 0.940 21 K CA -0.947 55.332 56.287 -0.013 0.000 0.811 21 K CB 2.182 34.677 32.500 -0.008 0.000 1.120 21 K HN 0.301 8.543 8.250 -0.013 0.000 0.428 22 A N 4.594 127.399 122.820 -0.026 0.000 2.586 22 A HA 0.371 4.677 4.320 -0.024 0.000 0.290 22 A C -2.855 174.726 177.584 -0.004 0.000 1.086 22 A CA -0.710 51.307 52.037 -0.033 0.000 0.665 22 A CB 3.775 22.732 19.000 -0.072 0.000 1.279 22 A HN 0.688 8.831 8.150 -0.011 0.000 0.423 23 K N -0.528 119.874 120.400 0.003 0.000 2.166 23 K HA 0.695 5.209 4.320 0.095 -0.137 0.245 23 K C -0.667 175.966 176.600 0.055 0.000 0.967 23 K CA -2.070 54.245 56.287 0.047 0.000 0.863 23 K CB 2.827 35.342 32.500 0.024 0.000 1.107 23 K HN -0.103 8.142 8.250 -0.008 0.000 0.436 24 V N 3.746 123.731 119.914 0.119 0.000 2.338 24 V HA 0.187 4.545 4.120 0.071 -0.195 0.255 24 V C 0.786 176.938 176.094 0.097 0.000 1.082 24 V CA -0.007 62.358 62.300 0.108 0.000 0.951 24 V CB -0.433 31.483 31.823 0.155 0.000 1.102 24 V HN -0.257 8.045 8.190 0.187 0.000 0.489 25 I N 8.893 129.509 120.570 0.078 0.000 2.493 25 I HA -0.323 3.884 4.170 0.061 0.000 0.254 25 I C 0.163 176.327 176.117 0.078 0.000 1.160 25 I CA 2.063 63.403 61.300 0.067 0.000 1.445 25 I CB 0.212 38.244 38.000 0.053 0.000 1.086 25 I HN -0.027 8.224 8.210 0.069 0.000 0.433 26 Q N -4.454 115.405 119.800 0.099 0.000 2.353 26 Q HA 0.286 4.687 4.340 0.101 0.000 0.275 26 Q C -2.174 173.909 176.000 0.138 0.000 1.029 26 Q CA -0.985 54.882 55.803 0.107 0.000 0.848 26 Q CB 4.016 32.805 28.738 0.085 0.000 1.390 26 Q HN -0.692 7.623 8.270 0.114 0.023 0.401 27 L N -1.608 119.701 121.223 0.144 0.000 2.341 27 L HA 0.496 4.924 4.340 0.146 0.000 0.267 27 L C -1.487 175.514 176.870 0.217 0.000 1.009 27 L CA -1.340 53.586 54.840 0.144 0.000 0.819 27 L CB 2.943 45.056 42.059 0.090 0.000 1.323 27 L HN 0.167 8.479 8.230 0.136 0.000 0.425 28 W N 3.297 124.556 121.300 -0.069 0.000 2.802 28 W HA 0.260 4.887 4.660 -0.055 0.000 0.331 28 W C -2.099 174.363 176.519 -0.095 0.000 1.021 28 W CA -0.423 56.874 57.345 -0.081 0.000 1.259 28 W CB 2.721 32.116 29.460 -0.107 0.000 1.323 28 W HN 0.053 8.318 8.180 0.143 0.000 0.432 29 E N 9.084 128.938 120.200 -0.577 0.000 2.299 29 E HA -0.207 3.999 4.350 -0.239 0.000 0.272 29 E C -1.538 174.800 176.600 -0.438 0.000 1.043 29 E CA 0.421 56.572 56.400 -0.415 0.000 0.895 29 E CB 0.527 30.006 29.700 -0.368 0.000 1.011 29 E HN 0.258 8.193 8.360 -0.708 0.000 0.432 30 N N 6.882 125.476 118.700 -0.176 0.000 2.479 30 N HA 0.032 4.782 4.740 0.017 0.000 0.285 30 N C -0.235 175.291 175.510 0.028 0.000 1.075 30 N CA 0.200 53.230 53.050 -0.032 0.000 0.967 30 N CB 1.316 39.788 38.487 -0.025 0.000 1.137 30 N HN -0.278 8.017 8.380 -0.141 0.000 0.472 31 T N 3.647 118.311 114.554 0.183 0.000 3.040 31 T HA 0.115 4.485 4.350 0.034 0.000 0.250 31 T C -0.404 174.389 174.700 0.154 0.000 1.058 31 T CA -0.260 61.914 62.100 0.125 0.000 0.988 31 T CB 0.398 69.306 68.868 0.066 0.000 0.993 31 T HN 0.195 8.631 8.240 0.327 0.000 0.519 32 H N 1.631 120.706 119.070 0.008 0.000 2.629 32 H HA 0.083 4.654 4.556 0.025 0.000 0.357 32 H C 0.484 175.828 175.328 0.027 0.000 1.121 32 H CA -1.167 54.895 56.048 0.024 0.000 1.406 32 H CB 0.824 30.608 29.762 0.036 0.000 1.456 32 H HN -0.226 8.616 8.280 0.687 -0.149 0.579 33 E N 2.586 122.866 120.200 0.133 0.000 2.150 33 E HA -0.339 4.063 4.350 0.085 0.000 0.193 33 E C 0.708 177.399 176.600 0.151 0.000 0.985 33 E CA 2.792 59.256 56.400 0.106 0.000 0.814 33 E CB -0.431 29.313 29.700 0.073 0.000 0.752 33 E HN 0.368 8.786 8.360 0.097 0.000 0.466 34 S N -1.316 114.499 115.700 0.192 0.000 2.356 34 S HA -0.197 4.437 4.470 0.274 0.000 0.223 34 S C 0.084 174.862 174.600 0.298 0.000 1.032 34 S CA 2.974 61.338 58.200 0.273 0.000 1.005 34 S CB 0.089 63.456 63.200 0.279 0.000 0.867 34 S HN -0.232 8.195 8.310 0.195 0.000 0.449 35 I N -1.967 118.675 120.570 0.119 0.000 2.412 35 I HA -0.017 4.012 4.170 -0.235 0.000 0.296 35 I C -1.158 174.926 176.117 -0.056 0.000 0.987 35 I CA -0.458 60.780 61.300 -0.104 0.000 1.180 35 I CB 1.939 39.801 38.000 -0.230 0.000 1.340 35 I HN -0.454 7.843 8.210 0.145 0.000 0.455 36 S N 4.795 120.431 115.700 -0.106 0.000 2.452 36 S HA 0.070 4.527 4.470 -0.021 0.000 0.225 36 S C -0.731 173.799 174.600 -0.116 0.000 1.057 36 S CA 1.279 59.440 58.200 -0.065 0.000 0.949 36 S CB 2.163 65.342 63.200 -0.035 0.000 0.836 36 S HN -0.186 8.009 8.310 -0.191 0.000 0.518 37 Q N -1.233 118.449 119.800 -0.197 0.000 2.391 37 Q HA 0.430 4.680 4.340 -0.151 0.000 0.279 37 Q C -2.856 172.926 176.000 -0.363 0.000 1.028 37 Q CA -0.578 55.099 55.803 -0.210 0.000 0.836 37 Q CB 4.324 32.962 28.738 -0.167 0.000 1.414 37 Q HN -0.789 7.327 8.270 -0.257 0.000 0.397 38 V N 3.299 123.032 119.914 -0.302 0.000 2.932 38 V HA 0.813 4.564 4.120 -0.837 -0.132 0.307 38 V C -2.755 173.161 176.094 -0.297 0.000 1.147 38 V CA -2.771 59.246 62.300 -0.472 0.000 0.951 38 V CB 3.868 35.488 31.823 -0.337 0.000 1.031 38 V HN -0.117 7.990 8.190 -0.139 0.000 0.426 39 G N 4.168 112.735 108.800 -0.389 0.000 2.650 39 G HA2 0.578 4.558 3.960 0.032 0.000 0.310 39 G HA3 0.578 4.738 3.960 0.181 -0.091 0.310 39 G C -3.267 171.754 174.900 0.201 0.000 1.270 39 G CA 0.170 45.291 45.100 0.034 0.000 0.810 39 G HN -0.144 7.669 8.290 -0.795 0.000 0.493 40 L N -1.475 119.902 121.223 0.256 0.000 2.354 40 L HA 0.480 5.063 4.340 0.209 -0.118 0.269 40 L C -1.434 175.525 176.870 0.148 0.000 1.005 40 L CA -0.740 54.215 54.840 0.192 0.000 0.819 40 L CB 4.140 46.250 42.059 0.085 0.000 1.311 40 L HN -0.129 8.237 8.230 0.227 0.000 0.423 41 L N 0.508 121.767 121.223 0.060 0.000 2.287 41 L HA 0.625 5.081 4.340 -0.086 -0.167 0.287 41 L C -0.478 176.383 176.870 -0.016 0.000 1.022 41 L CA -1.499 53.304 54.840 -0.061 0.000 0.814 41 L CB 1.698 43.652 42.059 -0.176 0.000 1.217 41 L HN 0.608 8.889 8.230 0.085 0.000 0.420 42 G N 2.627 111.422 108.800 -0.007 0.000 2.571 42 G HA2 0.112 4.079 3.960 0.011 0.000 0.327 42 G HA3 0.112 4.081 3.960 0.015 0.000 0.327 42 G C -1.790 173.107 174.900 -0.004 0.000 1.008 42 G CA -0.697 44.406 45.100 0.006 0.000 1.136 42 G HN 1.174 9.339 8.290 -0.008 0.120 0.444 43 D N 5.273 125.669 120.400 -0.007 0.000 2.326 43 D HA 0.231 4.864 4.640 -0.013 0.000 0.251 43 D C 0.682 176.980 176.300 -0.003 0.000 1.023 43 D CA -2.192 51.802 54.000 -0.010 0.000 0.966 43 D CB 3.645 44.436 40.800 -0.015 0.000 1.156 43 D HN -0.052 8.317 8.370 -0.003 0.000 0.494 44 E N 2.735 122.932 120.200 -0.005 0.000 2.274 44 E HA -0.215 4.137 4.350 0.002 0.000 0.194 44 E C -0.008 176.592 176.600 -0.000 0.000 0.996 44 E CA 2.826 59.225 56.400 -0.002 0.000 0.840 44 E CB -0.071 29.626 29.700 -0.005 0.000 0.772 44 E HN 0.568 8.923 8.360 -0.008 0.000 0.491 45 T N -8.537 106.015 114.554 -0.003 0.000 3.065 45 T HA 0.068 4.417 4.350 -0.001 0.000 0.252 45 T C 0.286 174.987 174.700 0.002 0.000 1.099 45 T CA -0.094 62.005 62.100 -0.002 0.000 1.063 45 T CB 0.586 69.450 68.868 -0.007 0.000 0.948 45 T HN -0.320 8.191 8.240 -0.005 -0.275 0.506 46 G N 1.127 109.930 108.800 0.004 0.000 2.398 46 G HA2 -0.083 3.885 3.960 0.013 0.000 0.251 46 G HA3 -0.083 3.884 3.960 0.012 0.000 0.251 46 G C -3.154 171.753 174.900 0.012 0.000 1.277 46 G CA -0.359 44.748 45.100 0.011 0.000 0.927 46 G HN -0.691 7.428 8.290 0.002 0.173 0.477 47 I N -3.973 116.608 120.570 0.018 0.000 2.969 47 I HA 1.133 5.498 4.170 0.013 -0.187 0.307 47 I C -2.104 174.031 176.117 0.030 0.000 1.149 47 I CA -2.171 59.141 61.300 0.020 0.000 1.008 47 I CB 4.235 42.249 38.000 0.023 0.000 1.232 47 I HN 0.060 8.283 8.210 0.022 0.000 0.435 48 I N 0.957 121.548 120.570 0.035 0.000 2.842 48 I HA 0.283 4.486 4.170 0.056 0.000 0.297 48 I C -2.704 173.462 176.117 0.081 0.000 1.380 48 I CA -0.627 60.706 61.300 0.054 0.000 1.018 48 I CB 4.229 42.262 38.000 0.054 0.000 1.311 48 I HN 0.060 8.288 8.210 0.030 0.000 0.439 49 K N 6.710 127.149 120.400 0.065 0.000 2.201 49 K HA 0.402 4.945 4.320 0.138 -0.140 0.278 49 K C -1.175 175.503 176.600 0.130 0.000 1.027 49 K CA -0.656 55.671 56.287 0.067 0.000 0.909 49 K CB 1.493 33.941 32.500 -0.087 0.000 1.062 49 K HN 0.520 8.794 8.250 0.041 0.000 0.465 50 F N 3.976 123.860 119.950 -0.110 0.000 2.593 50 F HA 0.924 5.507 4.527 -0.104 -0.119 0.320 50 F C -2.145 173.553 175.800 -0.169 0.000 1.060 50 F CA -3.319 54.613 58.000 -0.114 0.000 0.940 50 F CB 3.111 42.065 39.000 -0.077 0.000 1.268 50 F HN 0.047 8.626 8.300 0.464 0.000 0.475 51 T N 2.182 116.418 114.554 -0.530 0.000 2.881 51 T HA 0.447 4.362 4.350 -0.928 -0.122 0.290 51 T C -1.257 173.056 174.700 -0.644 0.000 1.000 51 T CA -0.227 61.424 62.100 -0.748 0.000 0.978 51 T CB 2.652 71.108 68.868 -0.686 0.000 0.997 51 T HN 0.133 8.254 8.240 -0.200 0.000 0.443 52 I N 4.744 124.951 120.570 -0.606 0.000 2.331 52 I HA 0.034 4.110 4.170 -0.157 0.000 0.292 52 I C -1.257 174.648 176.117 -0.354 0.000 0.998 52 I CA -0.534 60.579 61.300 -0.312 0.000 1.267 52 I CB 1.964 39.875 38.000 -0.149 0.000 1.386 52 I HN 0.822 8.631 8.210 -0.669 0.000 0.476 53 W N 5.659 126.951 121.300 -0.013 0.000 2.313 53 W HA 0.154 4.807 4.660 -0.012 0.000 0.328 53 W C 1.146 177.669 176.519 0.007 0.000 1.197 53 W CA -0.637 56.706 57.345 -0.002 0.000 1.235 53 W CB 0.874 30.343 29.460 0.015 0.000 1.158 53 W HN 0.091 8.349 8.180 0.131 0.000 0.578 54 K N 4.186 124.751 120.400 0.275 0.000 2.097 54 K HA -0.401 3.981 4.320 0.105 0.000 0.206 54 K C 1.684 178.374 176.600 0.151 0.000 1.049 54 K CA 3.683 60.065 56.287 0.158 0.000 0.933 54 K CB 0.001 32.583 32.500 0.137 0.000 0.717 54 K HN 0.470 8.930 8.250 0.350 0.000 0.442 55 N N -4.358 114.450 118.700 0.180 0.000 2.588 55 N HA -0.231 4.561 4.740 0.086 0.000 0.190 55 N C 0.151 175.732 175.510 0.118 0.000 1.094 55 N CA 1.903 55.023 53.050 0.116 0.000 0.921 55 N CB -0.241 38.293 38.487 0.078 0.000 0.959 55 N HN 0.304 8.818 8.380 0.245 0.013 0.448 56 A N -3.085 119.828 122.820 0.154 0.000 2.030 56 A HA 0.057 4.451 4.320 0.124 0.000 0.215 56 A C -0.570 177.070 177.584 0.094 0.000 1.164 56 A CA 0.103 52.220 52.037 0.133 0.000 0.697 56 A CB 0.640 19.738 19.000 0.163 0.000 0.827 56 A HN -0.435 7.618 8.150 0.193 0.213 0.457 57 E N -3.676 116.574 120.200 0.083 0.000 2.252 57 E HA -0.360 4.022 4.350 0.052 0.000 0.218 57 E C -1.019 175.613 176.600 0.052 0.000 1.253 57 E CA 0.693 57.128 56.400 0.059 0.000 0.705 57 E CB -2.413 27.318 29.700 0.052 0.000 1.172 57 E HN -0.239 8.057 8.360 0.096 0.121 0.369 58 L N -0.170 121.083 121.223 0.051 0.000 2.331 58 L HA 0.362 4.729 4.340 0.045 0.000 0.275 58 L C -1.790 175.094 176.870 0.023 0.000 1.022 58 L CA -2.290 52.575 54.840 0.042 0.000 0.812 58 L CB 0.555 42.643 42.059 0.049 0.000 1.257 58 L HN -0.084 8.178 8.230 0.054 0.000 0.435 59 P HA 0.023 4.451 4.420 0.013 0.000 0.272 59 P C -1.720 175.573 177.300 -0.011 0.000 1.240 59 P CA -0.597 62.511 63.100 0.014 0.000 0.791 59 P CB 0.467 32.187 31.700 0.034 0.000 0.978 60 L N -1.176 120.040 121.223 -0.011 0.000 2.426 60 L HA -0.150 4.304 4.340 -0.047 -0.143 0.271 60 L C 0.483 177.324 176.870 -0.048 0.000 1.169 60 L CA -0.232 54.589 54.840 -0.032 0.000 0.836 60 L CB 0.388 42.435 42.059 -0.019 0.000 1.112 60 L HN -0.212 8.019 8.230 0.001 0.000 0.465 61 L N 2.485 123.631 121.223 -0.129 0.000 2.439 61 L HA 0.002 4.120 4.340 -0.369 0.000 0.261 61 L C -0.373 176.537 176.870 0.066 0.000 1.153 61 L CA -0.870 53.795 54.840 -0.291 0.000 0.808 61 L CB 0.637 42.310 42.059 -0.644 0.000 1.126 61 L HN -0.243 8.105 8.230 -0.104 -0.180 0.460 62 E N 0.862 121.286 120.200 0.374 0.000 2.174 62 E HA 0.134 4.578 4.350 0.157 0.000 0.282 62 E C -1.253 175.498 176.600 0.252 0.000 0.992 62 E CA -1.627 54.931 56.400 0.264 0.000 0.803 62 E CB 1.856 31.687 29.700 0.219 0.000 1.090 62 E HN 0.387 9.252 8.360 0.843 0.000 0.396 63 Q N 7.453 127.341 119.800 0.147 0.000 2.337 63 Q HA -0.472 4.072 4.340 0.142 -0.118 0.270 63 Q C 0.968 177.026 176.000 0.096 0.000 1.002 63 Q CA 1.624 57.500 55.803 0.122 0.000 0.888 63 Q CB 0.229 29.020 28.738 0.088 0.000 1.222 63 Q HN 0.615 8.953 8.270 0.113 0.000 0.400 64 G N 5.736 114.588 108.800 0.086 0.000 2.225 64 G HA2 -0.510 3.476 3.960 0.043 0.000 0.254 64 G HA3 -0.510 3.474 3.960 0.039 0.000 0.254 64 G C -1.062 173.853 174.900 0.025 0.000 0.988 64 G CA -0.158 44.971 45.100 0.048 0.000 0.625 64 G HN 0.482 8.832 8.290 0.099 0.000 0.527 65 E N 1.456 121.679 120.200 0.040 0.000 2.283 65 E HA 0.128 4.420 4.350 -0.097 0.000 0.271 65 E C -0.906 175.610 176.600 -0.139 0.000 1.031 65 E CA -1.395 54.955 56.400 -0.084 0.000 0.868 65 E CB 2.117 31.727 29.700 -0.150 0.000 1.094 65 E HN -0.612 7.714 8.360 0.110 0.100 0.401 66 S N 3.192 118.745 115.700 -0.245 0.000 2.565 66 S HA 0.052 4.480 4.470 -0.070 0.000 0.274 66 S C -0.923 173.433 174.600 -0.407 0.000 1.309 66 S CA 0.616 58.698 58.200 -0.196 0.000 1.043 66 S CB 0.802 63.919 63.200 -0.138 0.000 0.939 66 S HN 0.545 8.708 8.310 -0.244 0.000 0.504 67 Y N 2.306 122.576 120.300 -0.049 0.000 2.477 67 Y HA 0.302 4.973 4.550 -0.032 -0.140 0.347 67 Y C -1.952 173.914 175.900 -0.058 0.000 0.981 67 Y CA -0.828 57.242 58.100 -0.051 0.000 1.033 67 Y CB 4.533 42.949 38.460 -0.072 0.000 1.245 67 Y HN 0.723 8.930 8.280 0.057 0.107 0.455 68 L N 1.725 123.026 121.223 0.130 0.000 2.296 68 L HA 0.395 4.757 4.340 0.037 0.000 0.286 68 L C -2.393 174.518 176.870 0.069 0.000 1.023 68 L CA -1.057 53.821 54.840 0.063 0.000 0.812 68 L CB 2.818 44.901 42.059 0.039 0.000 1.223 68 L HN 0.364 8.695 8.230 0.169 0.000 0.421 69 L N 6.648 127.892 121.223 0.036 0.000 2.298 69 L HA 0.605 5.145 4.340 0.052 -0.168 0.284 69 L C -0.918 175.985 176.870 0.055 0.000 1.013 69 L CA -1.384 53.478 54.840 0.037 0.000 0.824 69 L CB 0.820 42.877 42.059 -0.004 0.000 1.221 69 L HN 0.520 8.762 8.230 0.020 0.000 0.418 70 R N 2.846 123.390 120.500 0.074 0.000 2.664 70 R HA 0.383 4.772 4.340 0.081 0.000 0.286 70 R C -0.525 175.851 176.300 0.126 0.000 0.967 70 R CA -1.627 54.525 56.100 0.086 0.000 0.933 70 R CB 3.246 33.587 30.300 0.069 0.000 1.146 70 R HN -0.163 8.153 8.270 0.077 0.000 0.468 71 S N 0.213 116.008 115.700 0.159 0.000 3.697 71 S HA -0.287 4.360 4.470 0.295 0.000 0.388 71 S C -1.284 173.543 174.600 0.378 0.000 0.941 71 S CA 0.457 58.810 58.200 0.254 0.000 1.247 71 S CB -1.237 62.060 63.200 0.162 0.000 0.904 71 S HN 0.568 8.961 8.310 0.138 0.000 0.518 72 V N -4.158 115.942 119.914 0.309 0.000 3.103 72 V HA 0.461 4.711 4.120 0.215 0.000 0.318 72 V C -2.456 173.579 176.094 -0.098 0.000 1.114 72 V CA -2.930 59.469 62.300 0.165 0.000 1.020 72 V CB 2.260 34.134 31.823 0.084 0.000 1.085 72 V HN -0.576 7.767 8.190 0.256 0.000 0.446 73 V N -0.306 119.376 119.914 -0.388 0.000 2.823 73 V HA 0.678 4.462 4.120 -0.915 -0.212 0.312 73 V C -1.619 174.273 176.094 -0.337 0.000 1.072 73 V CA -3.363 58.463 62.300 -0.790 0.000 0.937 73 V CB 4.065 35.070 31.823 -1.363 0.000 1.013 73 V HN -0.609 7.465 8.190 -0.194 0.000 0.430 74 V N 5.898 125.640 119.914 -0.287 0.000 2.465 74 V HA 0.218 4.316 4.120 -0.036 0.000 0.279 74 V C -0.605 175.470 176.094 -0.031 0.000 1.045 74 V CA -0.537 61.709 62.300 -0.090 0.000 0.938 74 V CB 0.861 32.649 31.823 -0.059 0.000 0.986 74 V HN -0.219 7.732 8.190 -0.399 0.000 0.467 75 G N 6.716 115.552 108.800 0.061 0.000 2.400 75 G HA2 0.290 4.289 3.960 0.065 0.000 0.333 75 G HA3 0.290 4.326 3.960 0.128 0.000 0.333 75 G C -2.824 172.171 174.900 0.157 0.000 1.143 75 G CA -1.536 43.625 45.100 0.102 0.000 0.914 75 G HN 0.941 9.171 8.290 0.083 0.110 0.480 76 E N 2.673 122.950 120.200 0.128 0.000 2.001 76 E HA 0.015 4.432 4.350 0.111 0.000 0.279 76 E C -1.340 175.290 176.600 0.051 0.000 1.045 76 E CA -1.339 55.112 56.400 0.084 0.000 0.833 76 E CB 0.441 30.169 29.700 0.048 0.000 1.077 76 E HN 0.304 8.724 8.360 0.099 0.000 0.397 77 Y N 9.607 129.848 120.300 -0.099 0.000 2.454 77 Y HA -0.017 4.502 4.550 -0.053 0.000 0.345 77 Y C -1.167 174.641 175.900 -0.153 0.000 0.970 77 Y CA -0.582 57.463 58.100 -0.093 0.000 1.204 77 Y CB 0.914 39.333 38.460 -0.067 0.000 1.122 77 Y HN -0.253 8.080 8.280 0.089 0.000 0.514 78 N N 6.952 125.328 118.700 -0.539 0.000 1.211 78 N HA -0.481 4.053 4.740 -0.343 0.000 0.135 78 N C -0.502 174.827 175.510 -0.301 0.000 0.603 78 N CA 2.490 55.282 53.050 -0.431 0.000 0.964 78 N CB -0.382 37.778 38.487 -0.546 0.000 1.307 78 N HN 0.419 8.496 8.380 -0.504 0.000 0.501 79 D N -0.597 119.654 120.400 -0.248 0.000 2.346 79 D HA -0.057 4.425 4.640 -0.263 0.000 0.206 79 D C -0.285 175.808 176.300 -0.346 0.000 1.001 79 D CA 1.161 55.015 54.000 -0.243 0.000 0.871 79 D CB 0.588 41.306 40.800 -0.136 0.000 0.943 79 D HN 0.165 8.403 8.370 -0.220 0.000 0.518 80 R N -1.790 118.569 120.500 -0.236 0.000 2.643 80 R HA 0.228 4.428 4.340 -0.234 0.000 0.272 80 R C -1.312 174.797 176.300 -0.320 0.000 0.995 80 R CA -1.528 54.453 56.100 -0.198 0.000 1.032 80 R CB 1.706 32.038 30.300 0.055 0.000 1.126 80 R HN -0.327 7.838 8.270 -0.116 0.036 0.505 81 F N -1.482 118.520 119.950 0.087 0.000 2.399 81 F HA 0.273 4.853 4.527 0.088 0.000 0.328 81 F C -0.173 175.662 175.800 0.059 0.000 1.084 81 F CA -0.166 57.877 58.000 0.072 0.000 1.053 81 F CB 1.749 40.772 39.000 0.037 0.000 1.209 81 F HN 0.123 8.534 8.300 0.185 0.000 0.502 82 Q N -2.281 117.658 119.800 0.232 0.000 2.462 82 Q HA 0.574 5.066 4.340 0.107 -0.088 0.285 82 Q C -1.511 174.560 176.000 0.117 0.000 1.035 82 Q CA -1.261 54.614 55.803 0.120 0.000 0.799 82 Q CB 5.661 34.413 28.738 0.022 0.000 1.452 82 Q HN 0.395 8.824 8.270 0.265 0.000 0.404 83 V N 2.058 122.040 119.914 0.113 0.000 2.394 83 V HA 0.173 4.332 4.120 0.064 0.000 0.282 83 V C -1.347 174.825 176.094 0.131 0.000 1.031 83 V CA -0.558 61.805 62.300 0.105 0.000 0.881 83 V CB 0.837 32.721 31.823 0.102 0.000 0.982 83 V HN -0.034 8.233 8.190 0.130 0.000 0.451 84 Q N 7.082 126.948 119.800 0.109 0.000 2.307 84 Q HA 0.493 5.047 4.340 0.110 -0.149 0.262 84 Q C -1.224 174.892 176.000 0.192 0.000 0.961 84 Q CA -1.228 54.679 55.803 0.174 0.000 0.882 84 Q CB 2.656 31.577 28.738 0.306 0.000 1.264 84 Q HN 0.117 8.424 8.270 0.062 0.000 0.446 85 V N 4.636 124.681 119.914 0.219 0.000 2.427 85 V HA 0.160 4.398 4.120 0.197 0.000 0.286 85 V C -1.446 174.836 176.094 0.314 0.000 1.034 85 V CA -1.163 61.274 62.300 0.227 0.000 0.893 85 V CB 1.447 33.394 31.823 0.206 0.000 0.982 85 V HN -0.187 8.090 8.190 0.146 0.000 0.452 86 N N 6.583 125.448 118.700 0.275 0.000 3.439 86 N HA 0.181 5.105 4.740 0.307 0.000 0.343 86 N C -0.809 174.819 175.510 0.197 0.000 1.597 86 N CA -1.309 51.898 53.050 0.262 0.000 0.733 86 N CB 2.578 41.196 38.487 0.218 0.000 1.973 86 N HN 0.288 8.815 8.380 0.244 0.000 0.646 87 K N 0.718 121.212 120.400 0.157 0.000 2.285 87 K HA -0.189 4.196 4.320 0.109 0.000 0.255 87 K C 0.736 177.413 176.600 0.128 0.000 1.000 87 K CA 2.079 58.437 56.287 0.119 0.000 0.887 87 K CB 0.162 32.713 32.500 0.085 0.000 0.997 87 K HN 0.388 8.724 8.250 0.143 0.000 0.510 88 N N -3.077 115.678 118.700 0.091 0.000 2.927 88 N HA -0.277 4.493 4.740 0.050 0.000 0.215 88 N C -0.097 175.476 175.510 0.104 0.000 0.868 88 N CA 1.540 54.636 53.050 0.076 0.000 1.075 88 N CB 0.092 38.614 38.487 0.059 0.000 0.989 88 N HN 0.499 8.924 8.380 0.075 0.000 0.609 89 S N -1.048 114.736 115.700 0.140 0.000 2.593 89 S HA 0.191 5.008 4.470 0.158 -0.253 0.269 89 S C -0.133 174.530 174.600 0.105 0.000 1.334 89 S CA 0.645 58.932 58.200 0.145 0.000 1.015 89 S CB 1.116 64.416 63.200 0.167 0.000 0.912 89 S HN -0.640 7.608 8.310 0.151 0.152 0.541 90 S N 0.155 115.913 115.700 0.096 0.000 2.595 90 S HA 0.330 4.845 4.470 0.076 0.000 0.281 90 S C -1.687 172.962 174.600 0.081 0.000 1.117 90 S CA -0.470 57.777 58.200 0.079 0.000 0.873 90 S CB 2.970 66.210 63.200 0.067 0.000 1.108 90 S HN -0.158 8.215 8.310 0.104 0.000 0.477 91 I N 1.138 121.759 120.570 0.085 0.000 2.569 91 I HA 0.665 5.146 4.170 0.110 -0.244 0.290 91 I C -1.236 174.962 176.117 0.136 0.000 1.088 91 I CA -0.872 60.496 61.300 0.113 0.000 1.047 91 I CB 3.555 41.613 38.000 0.097 0.000 1.237 91 I HN 0.129 8.387 8.210 0.080 0.000 0.421 92 E N 7.062 127.350 120.200 0.146 0.000 2.272 92 E HA 0.330 4.738 4.350 0.096 0.000 0.269 92 E C -1.587 175.049 176.600 0.061 0.000 0.877 92 E CA -1.941 54.517 56.400 0.097 0.000 0.755 92 E CB 3.974 33.704 29.700 0.050 0.000 1.192 92 E HN 0.028 8.478 8.360 0.151 0.000 0.422 93 K N 4.809 125.200 120.400 -0.015 0.000 2.249 93 K HA 0.139 4.351 4.320 -0.431 -0.151 0.280 93 K C -0.694 175.815 176.600 -0.151 0.000 1.033 93 K CA -0.110 56.051 56.287 -0.210 0.000 0.946 93 K CB 0.913 33.289 32.500 -0.207 0.000 1.005 93 K HN 0.245 8.507 8.250 0.019 0.000 0.469 94 L N 3.255 124.363 121.223 -0.192 0.000 2.329 94 L HA 0.218 4.510 4.340 -0.081 0.000 0.279 94 L C 0.144 176.946 176.870 -0.114 0.000 1.014 94 L CA -1.287 53.484 54.840 -0.115 0.000 0.814 94 L CB 1.308 43.312 42.059 -0.092 0.000 1.257 94 L HN -0.311 7.741 8.230 -0.296 0.000 0.424 95 S N 1.554 117.207 115.700 -0.078 0.000 2.631 95 S HA -0.056 4.367 4.470 -0.077 0.000 0.217 95 S C -0.376 174.190 174.600 -0.057 0.000 0.958 95 S CA 0.226 58.386 58.200 -0.066 0.000 0.920 95 S CB 0.373 63.544 63.200 -0.048 0.000 0.776 95 S HN 0.251 8.523 8.310 -0.063 0.000 0.517 96 E N 1.666 121.831 120.200 -0.058 0.000 2.256 96 E HA 0.356 4.681 4.350 -0.041 0.000 0.243 96 E C -1.999 174.571 176.600 -0.050 0.000 0.925 96 E CA -2.878 53.494 56.400 -0.046 0.000 0.748 96 E CB 0.099 29.777 29.700 -0.037 0.000 1.206 96 E HN -0.164 8.069 8.360 -0.065 0.088 0.428 97 P HA 0.101 4.487 4.420 -0.055 0.000 0.268 97 P C -0.352 176.927 177.300 -0.035 0.000 1.208 97 P CA -0.111 62.962 63.100 -0.046 0.000 0.777 97 P CB 0.673 32.348 31.700 -0.042 0.000 0.875 98 I N 1.788 122.341 120.570 -0.028 0.000 2.498 98 I HA -0.066 4.091 4.170 -0.021 0.000 0.301 98 I C -0.052 176.058 176.117 -0.013 0.000 0.984 98 I CA -0.584 60.705 61.300 -0.020 0.000 1.204 98 I CB 1.120 39.110 38.000 -0.017 0.000 1.362 98 I HN -0.150 8.043 8.210 -0.029 0.000 0.471 99 E N 4.500 124.694 120.200 -0.010 0.000 1.987 99 E HA -0.305 4.041 4.350 -0.006 0.000 0.214 99 E C 0.528 177.132 176.600 0.008 0.000 1.012 99 E CA 2.028 58.426 56.400 -0.003 0.000 0.881 99 E CB 0.008 29.707 29.700 -0.002 0.000 0.806 99 E HN 0.163 8.515 8.360 -0.012 0.000 0.516 100 V N -6.883 113.038 119.914 0.012 0.000 1.999 100 V HA -0.304 3.828 4.120 0.020 0.000 0.091 100 V C -1.496 174.619 176.094 0.036 0.000 0.455 100 V CA 0.898 63.211 62.300 0.021 0.000 1.384 100 V CB -1.000 30.833 31.823 0.017 0.000 1.636 100 V HN -0.085 8.110 8.190 0.008 0.000 0.895 101 G N -0.866 107.958 108.800 0.040 0.000 3.025 101 G HA2 0.141 4.152 3.960 0.085 0.000 0.305 101 G HA3 0.141 4.143 3.960 0.069 0.000 0.305 101 G C -1.758 173.184 174.900 0.070 0.000 1.568 101 G CA -0.129 45.012 45.100 0.069 0.000 0.916 101 G HN -0.535 7.669 8.290 0.028 0.103 0.502 102 L N 0.741 122.011 121.223 0.078 0.000 2.596 102 L HA 0.512 4.883 4.340 0.051 0.000 0.265 102 L C -1.476 175.451 176.870 0.095 0.000 0.962 102 L CA 0.418 55.295 54.840 0.063 0.000 0.891 102 L CB 1.240 43.314 42.059 0.025 0.000 1.248 102 L HN -0.261 8.019 8.230 0.083 0.000 0.410 103 E N 3.272 123.562 120.200 0.150 0.000 2.410 103 E HA -0.000 4.414 4.350 0.107 0.000 0.188 103 E C -0.988 175.757 176.600 0.242 0.000 0.980 103 E CA -0.017 56.490 56.400 0.179 0.000 1.513 103 E CB 0.688 30.505 29.700 0.195 0.000 2.654 103 E HN 0.542 8.982 8.360 0.133 0.000 1.016 104 H N -0.178 118.941 119.070 0.082 0.000 3.012 104 H HA 0.312 4.894 4.556 0.043 0.000 0.367 104 H C -2.380 173.021 175.328 0.121 0.000 1.211 104 H CA -0.525 55.577 56.048 0.091 0.000 1.139 104 H CB 1.420 31.270 29.762 0.147 0.000 1.838 104 H HN -0.450 7.940 8.280 0.184 0.000 0.550 105 H N 3.207 122.150 119.070 -0.211 0.000 2.888 105 H HA 0.241 4.578 4.556 -0.365 0.000 0.280 105 H C -1.075 174.074 175.328 -0.299 0.000 1.431 105 H CA 0.723 56.598 56.048 -0.289 0.000 1.573 105 H CB 0.878 30.497 29.762 -0.239 0.000 1.924 105 H HN 0.229 8.450 8.280 -0.099 0.000 0.645 106 H N 5.855 124.743 119.070 -0.303 0.000 2.604 106 H HA 0.117 4.647 4.556 -0.042 0.000 0.306 106 H C -0.027 175.180 175.328 -0.202 0.000 1.075 106 H CA -0.095 55.865 56.048 -0.147 0.000 1.357 106 H CB 0.180 29.903 29.762 -0.066 0.000 1.426 106 H HN 0.126 8.368 8.280 -0.064 0.000 0.470 107 H N 3.448 122.441 119.070 -0.128 0.000 1.452 107 H HA -0.449 4.076 4.556 -0.051 0.000 0.090 107 H C -2.354 172.678 175.328 -0.493 0.000 0.837 107 H CA 2.256 58.234 56.048 -0.115 0.000 1.901 107 H CB 0.125 29.923 29.762 0.060 0.000 2.257 107 H HN 0.361 8.670 8.280 0.049 0.000 0.961 108 H N -1.135 117.777 119.070 -0.263 0.000 2.894 108 H HA 0.313 4.680 4.556 -0.316 0.000 0.367 108 H C -1.029 174.273 175.328 -0.044 0.000 1.144 108 H CA -0.762 55.146 56.048 -0.234 0.000 1.180 108 H CB 2.204 31.796 29.762 -0.283 0.000 1.758 108 H HN 0.184 8.797 8.280 0.555 0.000 0.541 109 H N 0.000 119.072 119.070 0.003 0.000 2.539 109 H HA 0.000 4.562 4.556 0.010 0.000 0.296 109 H CA 0.000 56.064 56.048 0.027 0.000 1.023 109 H CB 0.000 29.768 29.762 0.011 0.000 1.292 109 H HN 0.000 8.437 8.280 0.262 0.000 0.496