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 2os6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMGLVQRC VIIQKDDNGF GLTVSGDNPV FVQSVKEDGA AMRAGVQTGD DATA SEQUENCE RIIKVNGTLV THSNHLEVVK LIKSGSYVAL TVQGRPPGS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.912 174.900 0.019 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 1.149 116.857 115.700 0.013 0.000 2.687 2 S HA 0.004 4.527 4.470 0.087 0.000 0.283 2 S C -1.126 173.567 174.600 0.154 0.000 1.170 2 S CA -0.015 58.226 58.200 0.068 0.000 1.008 2 S CB 1.463 64.680 63.200 0.029 0.000 1.026 2 S HN 0.025 8.322 8.310 -0.021 0.000 0.541 3 H N -0.824 118.247 119.070 0.001 0.000 3.420 3 H HA -0.189 4.369 4.556 0.002 0.000 0.334 3 H C -1.556 173.774 175.328 0.003 0.000 0.989 3 H CA 0.450 56.499 56.048 0.002 0.000 1.032 3 H CB -0.535 29.228 29.762 0.002 0.000 1.535 3 H HN 0.351 8.834 8.280 0.337 0.000 0.362 4 M N 1.270 120.915 119.600 0.074 0.000 2.578 4 M HA 0.147 4.659 4.480 0.054 0.000 0.321 4 M C 0.406 176.719 176.300 0.020 0.000 1.182 4 M CA -0.145 55.182 55.300 0.044 0.000 0.965 4 M CB 1.480 34.098 32.600 0.031 0.000 1.694 4 M HN -0.005 8.308 8.290 0.039 0.000 0.461 5 G N 0.964 109.777 108.800 0.021 0.000 3.246 5 G HA2 -0.188 3.780 3.960 0.013 0.000 0.196 5 G HA3 -0.188 3.776 3.960 0.006 0.000 0.196 5 G C -2.217 172.696 174.900 0.021 0.000 2.019 5 G CA -0.271 44.838 45.100 0.014 0.000 1.385 5 G HN 0.172 8.478 8.290 0.026 0.000 0.484 6 L N 1.283 122.521 121.223 0.025 0.000 2.541 6 L HA 0.503 5.021 4.340 0.028 -0.161 0.266 6 L C -1.439 175.451 176.870 0.032 0.000 0.966 6 L CA -0.154 54.702 54.840 0.028 0.000 0.871 6 L CB 2.580 44.655 42.059 0.026 0.000 1.232 6 L HN -0.288 7.957 8.230 0.025 0.000 0.408 7 V N 4.272 124.203 119.914 0.028 0.000 2.823 7 V HA 0.409 4.548 4.120 0.032 0.000 0.312 7 V C -2.017 174.085 176.094 0.014 0.000 1.072 7 V CA -1.847 60.468 62.300 0.025 0.000 0.937 7 V CB 4.028 35.867 31.823 0.026 0.000 1.013 7 V HN 0.105 8.309 8.190 0.024 0.000 0.430 8 Q N 4.489 124.295 119.800 0.010 0.000 2.222 8 Q HA 0.543 5.019 4.340 -0.003 -0.137 0.252 8 Q C -0.812 175.185 176.000 -0.006 0.000 0.926 8 Q CA -0.359 55.444 55.803 0.001 0.000 0.899 8 Q CB 2.063 30.802 28.738 0.003 0.000 1.250 8 Q HN 0.296 8.575 8.270 0.015 0.000 0.441 9 R N 2.509 123.000 120.500 -0.015 0.000 2.626 9 R HA 0.300 4.631 4.340 -0.015 0.000 0.274 9 R C -2.240 174.044 176.300 -0.026 0.000 1.031 9 R CA -0.532 55.557 56.100 -0.019 0.000 0.898 9 R CB 3.849 34.137 30.300 -0.021 0.000 1.222 9 R HN 0.986 9.124 8.270 -0.019 0.120 0.455 10 C N 4.823 124.109 119.300 -0.023 0.000 2.330 10 C HA 0.491 5.067 4.460 -0.032 -0.135 0.344 10 C C -0.924 174.048 174.990 -0.029 0.000 1.273 10 C CA -1.740 57.263 59.018 -0.026 0.000 1.879 10 C CB 1.535 29.264 27.740 -0.018 0.000 2.376 10 C HN 0.423 8.642 8.230 -0.019 0.000 0.534 11 V N 9.356 129.246 119.914 -0.039 0.000 2.417 11 V HA 0.203 4.302 4.120 -0.034 0.000 0.291 11 V C -1.319 174.752 176.094 -0.038 0.000 1.024 11 V CA -0.993 61.282 62.300 -0.041 0.000 0.861 11 V CB 1.847 33.638 31.823 -0.055 0.000 0.985 11 V HN 0.985 9.020 8.190 -0.046 0.128 0.436 12 I N 8.752 129.308 120.570 -0.023 0.000 2.297 12 I HA 0.107 4.456 4.170 0.013 -0.171 0.291 12 I C -0.960 175.159 176.117 0.003 0.000 1.033 12 I CA -0.362 60.939 61.300 0.001 0.000 1.253 12 I CB -0.239 37.761 38.000 -0.000 0.000 1.396 12 I HN 0.545 8.740 8.210 -0.025 0.000 0.476 13 I N 7.424 127.993 120.570 -0.001 0.000 2.377 13 I HA 0.234 4.431 4.170 0.045 0.000 0.293 13 I C -1.176 175.052 176.117 0.185 0.000 0.987 13 I CA -1.013 60.301 61.300 0.023 0.000 1.185 13 I CB 1.422 39.340 38.000 -0.138 0.000 1.341 13 I HN 0.919 9.013 8.210 -0.030 0.098 0.455 14 Q N 5.810 125.758 119.800 0.248 0.000 2.215 14 Q HA 0.155 4.766 4.340 0.452 0.000 0.256 14 Q C -1.666 174.552 176.000 0.363 0.000 0.972 14 Q CA -1.280 54.720 55.803 0.328 0.000 0.889 14 Q CB 2.177 31.014 28.738 0.165 0.000 1.281 14 Q HN 0.255 8.630 8.270 0.175 0.000 0.456 15 K N 1.041 121.595 120.400 0.257 0.000 2.258 15 K HA -0.035 4.181 4.320 -0.173 0.000 0.284 15 K C -0.833 175.757 176.600 -0.015 0.000 1.051 15 K CA -0.247 56.028 56.287 -0.020 0.000 0.923 15 K CB 0.554 32.971 32.500 -0.138 0.000 1.046 15 K HN 0.191 8.611 8.250 0.284 0.000 0.474 16 D N 3.931 124.296 120.400 -0.059 0.000 2.689 16 D HA 0.193 4.825 4.640 -0.012 0.000 0.255 16 D C 1.283 177.549 176.300 -0.056 0.000 1.113 16 D CA -0.583 53.398 54.000 -0.030 0.000 1.115 16 D CB 2.787 43.586 40.800 -0.001 0.000 1.334 16 D HN 0.078 8.378 8.370 -0.116 0.000 0.621 17 D N -0.596 119.784 120.400 -0.034 0.000 2.149 17 D HA -0.249 4.367 4.640 -0.040 0.000 0.198 17 D C 0.474 176.748 176.300 -0.044 0.000 0.990 17 D CA 2.628 56.606 54.000 -0.036 0.000 0.839 17 D CB -0.373 40.414 40.800 -0.021 0.000 0.948 17 D HN 0.060 8.418 8.370 -0.020 0.000 0.460 18 N N -1.097 117.579 118.700 -0.039 0.000 2.336 18 N HA -0.038 4.680 4.740 -0.036 0.000 0.189 18 N C -1.028 174.444 175.510 -0.064 0.000 1.113 18 N CA -0.549 52.479 53.050 -0.037 0.000 0.858 18 N CB 0.676 39.154 38.487 -0.014 0.000 0.970 18 N HN -0.265 8.081 8.380 -0.030 0.016 0.471 19 G N -1.309 107.422 108.800 -0.115 0.000 2.568 19 G HA2 -0.299 3.434 3.960 -0.379 0.000 0.222 19 G HA3 -0.299 3.519 3.960 -0.236 0.000 0.222 19 G C 0.218 175.029 174.900 -0.148 0.000 1.321 19 G CA -0.400 44.554 45.100 -0.244 0.000 0.893 19 G HN -0.623 7.400 8.290 -0.101 0.207 0.569 20 F N 3.148 123.103 119.950 0.009 0.000 2.128 20 F HA -0.085 4.450 4.527 0.012 0.000 0.295 20 F C 1.198 177.001 175.800 0.005 0.000 1.100 20 F CA 0.867 58.871 58.000 0.008 0.000 1.260 20 F CB 0.251 39.254 39.000 0.005 0.000 1.009 20 F HN 0.158 8.192 8.300 -0.443 0.000 0.476 21 G N -2.728 106.180 108.800 0.180 0.000 2.385 21 G HA2 -0.375 3.631 3.960 0.077 0.000 0.294 21 G HA3 -0.375 3.631 3.960 0.077 0.000 0.294 21 G C -1.930 173.026 174.900 0.094 0.000 1.070 21 G CA 0.017 45.178 45.100 0.102 0.000 1.172 21 G HN 0.127 8.519 8.290 0.170 0.000 0.516 22 L N -4.797 116.485 121.223 0.098 0.000 2.472 22 L HA 0.807 5.271 4.340 0.041 -0.099 0.260 22 L C -1.662 175.237 176.870 0.048 0.000 0.963 22 L CA -1.360 53.514 54.840 0.056 0.000 0.829 22 L CB 3.626 45.704 42.059 0.032 0.000 1.348 22 L HN -0.688 7.615 8.230 0.123 0.000 0.408 23 T N 4.318 118.892 114.554 0.033 0.000 2.797 23 T HA 0.429 4.807 4.350 0.046 0.000 0.279 23 T C -1.743 172.975 174.700 0.030 0.000 0.991 23 T CA -0.424 61.700 62.100 0.039 0.000 0.979 23 T CB 1.265 70.161 68.868 0.046 0.000 0.943 23 T HN 0.903 9.043 8.240 0.025 0.114 0.444 24 V N 6.082 126.018 119.914 0.036 0.000 2.888 24 V HA 0.238 4.562 4.120 0.045 -0.177 0.309 24 V C -2.422 173.711 176.094 0.066 0.000 1.114 24 V CA -1.317 61.004 62.300 0.036 0.000 0.940 24 V CB 3.192 35.011 31.823 -0.006 0.000 1.021 24 V HN 0.263 8.479 8.190 0.042 0.000 0.426 25 S N 7.093 122.854 115.700 0.101 0.000 2.618 25 S HA 0.397 4.924 4.470 0.095 0.000 0.277 25 S C -1.646 173.024 174.600 0.116 0.000 1.138 25 S CA -0.842 57.422 58.200 0.106 0.000 0.844 25 S CB 2.898 66.160 63.200 0.103 0.000 1.127 25 S HN 0.512 8.901 8.310 0.130 0.000 0.474 26 G N -0.102 108.754 108.800 0.094 0.000 2.663 26 G HA2 -0.298 3.701 3.960 0.064 0.000 0.686 26 G HA3 -0.298 3.721 3.960 0.097 0.000 0.686 26 G C -2.005 172.937 174.900 0.070 0.000 1.246 26 G CA -0.706 44.443 45.100 0.081 0.000 0.795 26 G HN 0.024 8.369 8.290 0.091 0.000 0.627 27 D N -1.419 119.014 120.400 0.056 0.000 2.588 27 D HA -0.010 4.657 4.640 0.046 0.000 0.268 27 D C -0.095 176.229 176.300 0.041 0.000 1.176 27 D CA -1.335 52.692 54.000 0.045 0.000 1.080 27 D CB 1.378 42.200 40.800 0.035 0.000 1.186 27 D HN -0.059 8.341 8.370 0.049 0.000 0.619 28 N N -2.461 116.258 118.700 0.032 0.000 1.767 28 N HA -0.423 4.493 4.740 0.032 -0.156 0.142 28 N C -1.643 173.890 175.510 0.039 0.000 0.293 28 N CA 3.025 56.094 53.050 0.032 0.000 1.332 28 N CB -2.518 35.985 38.487 0.026 0.000 1.325 28 N HN -0.111 8.286 8.380 0.028 0.000 0.417 29 P HA 0.014 4.466 4.420 0.053 0.000 0.226 29 P C -1.072 176.284 177.300 0.092 0.000 1.783 29 P CA -0.841 62.297 63.100 0.062 0.000 0.980 29 P CB -1.498 30.240 31.700 0.063 0.000 1.967 30 V N 0.180 120.137 119.914 0.072 0.000 2.814 30 V HA -0.492 3.689 4.120 0.102 0.000 0.307 30 V C -1.138 175.037 176.094 0.135 0.000 1.089 30 V CA 1.863 64.215 62.300 0.086 0.000 1.212 30 V CB 0.211 32.056 31.823 0.036 0.000 0.912 30 V HN 0.024 8.171 8.190 0.049 0.072 0.497 31 F N 7.264 127.214 119.950 0.001 0.000 2.493 31 F HA 0.498 5.194 4.527 -0.001 -0.169 0.329 31 F C -1.341 174.460 175.800 0.001 0.000 1.126 31 F CA -2.124 55.877 58.000 0.001 0.000 0.937 31 F CB 4.046 43.049 39.000 0.004 0.000 1.146 31 F HN 0.481 8.919 8.300 0.230 0.000 0.442 32 V N 7.666 127.332 119.914 -0.413 0.000 2.508 32 V HA -0.151 3.918 4.120 -0.084 0.000 0.281 32 V C -0.325 175.691 176.094 -0.130 0.000 1.041 32 V CA 1.163 63.323 62.300 -0.233 0.000 1.016 32 V CB 0.262 31.928 31.823 -0.261 0.000 0.984 32 V HN 0.880 8.517 8.190 -0.719 0.122 0.478 33 Q N 9.195 129.024 119.800 0.049 0.000 1.990 33 Q HA -0.111 4.372 4.340 0.238 0.000 0.195 33 Q C -0.320 175.717 176.000 0.061 0.000 0.977 33 Q CA 2.223 58.099 55.803 0.122 0.000 0.828 33 Q CB 1.199 30.005 28.738 0.113 0.000 0.896 33 Q HN 0.728 8.911 8.270 0.039 0.110 0.447 34 S N -6.182 109.537 115.700 0.031 0.000 2.618 34 S HA 0.160 4.639 4.470 0.014 0.000 0.277 34 S C -2.477 172.128 174.600 0.009 0.000 1.138 34 S CA -1.117 57.095 58.200 0.020 0.000 0.844 34 S CB 2.226 65.445 63.200 0.032 0.000 1.127 34 S HN -0.638 7.691 8.310 0.032 0.000 0.474 35 V N -1.897 118.022 119.914 0.007 0.000 2.925 35 V HA 0.525 4.656 4.120 0.018 0.000 0.311 35 V C -1.414 174.691 176.094 0.018 0.000 1.104 35 V CA -2.876 59.430 62.300 0.010 0.000 0.954 35 V CB 2.684 34.504 31.823 -0.005 0.000 1.022 35 V HN 0.142 8.337 8.190 0.009 0.000 0.427 36 K N 3.435 123.852 120.400 0.028 0.000 2.351 36 K HA -0.020 4.314 4.320 0.024 0.000 0.287 36 K C 1.026 177.639 176.600 0.021 0.000 1.068 36 K CA 0.126 56.429 56.287 0.027 0.000 0.998 36 K CB 0.049 32.571 32.500 0.035 0.000 0.968 36 K HN 0.440 8.712 8.250 0.036 0.000 0.464 37 E N 4.050 124.259 120.200 0.016 0.000 2.171 37 E HA -0.353 4.003 4.350 0.010 0.000 0.197 37 E C 0.135 176.743 176.600 0.012 0.000 0.997 37 E CA 2.393 58.800 56.400 0.012 0.000 0.810 37 E CB -0.208 29.498 29.700 0.010 0.000 0.738 37 E HN 0.366 8.735 8.360 0.016 0.000 0.467 38 D N -0.578 119.831 120.400 0.014 0.000 3.035 38 D HA 0.171 4.818 4.640 0.012 0.000 0.290 38 D C -1.413 174.898 176.300 0.018 0.000 1.360 38 D CA -1.028 52.980 54.000 0.013 0.000 0.862 38 D CB -0.127 40.680 40.800 0.011 0.000 1.078 38 D HN -0.338 8.018 8.370 0.016 0.023 0.487 39 G N -2.713 106.102 108.800 0.024 0.000 2.788 39 G HA2 0.443 4.421 3.960 0.030 0.000 0.293 39 G HA3 0.443 4.427 3.960 0.041 0.000 0.293 39 G C -1.473 173.456 174.900 0.048 0.000 1.392 39 G CA -0.642 44.479 45.100 0.035 0.000 0.810 39 G HN -0.626 7.609 8.290 0.023 0.069 0.508 40 A N -0.123 122.742 122.820 0.075 0.000 1.948 40 A HA -0.394 3.971 4.320 0.075 0.000 0.220 40 A C 1.474 179.106 177.584 0.081 0.000 1.177 40 A CA 3.301 55.398 52.037 0.101 0.000 0.636 40 A CB -0.166 18.950 19.000 0.193 0.000 0.815 40 A HN 0.680 8.877 8.150 0.078 0.000 0.449 41 A N -1.172 121.696 122.820 0.080 0.000 1.851 41 A HA -0.367 3.969 4.320 0.025 0.000 0.216 41 A C 1.766 179.358 177.584 0.015 0.000 1.195 41 A CA 3.082 55.143 52.037 0.040 0.000 0.622 41 A CB -0.773 18.251 19.000 0.040 0.000 0.831 41 A HN -0.288 7.902 8.150 0.097 0.019 0.444 42 M N -0.870 118.741 119.600 0.017 0.000 2.200 42 M HA -0.160 4.482 4.480 -0.001 -0.164 0.265 42 M C 2.915 179.218 176.300 0.006 0.000 1.066 42 M CA 2.016 57.320 55.300 0.007 0.000 1.127 42 M CB 0.147 32.752 32.600 0.009 0.000 1.379 42 M HN -0.556 7.750 8.290 0.026 0.000 0.420 43 R N -0.409 120.099 120.500 0.014 0.000 2.096 43 R HA -0.292 4.050 4.340 0.005 0.000 0.235 43 R C 2.006 178.307 176.300 0.003 0.000 1.127 43 R CA 3.127 59.233 56.100 0.010 0.000 0.968 43 R CB -0.137 30.174 30.300 0.018 0.000 0.861 43 R HN 0.554 8.732 8.270 0.022 0.105 0.440 44 A N -4.796 118.028 122.820 0.006 0.000 2.119 44 A HA -0.050 4.265 4.320 -0.008 0.000 0.217 44 A C -0.707 176.867 177.584 -0.017 0.000 1.153 44 A CA 0.279 52.313 52.037 -0.006 0.000 0.692 44 A CB 0.601 19.598 19.000 -0.006 0.000 0.799 44 A HN 0.050 8.090 8.150 0.015 0.119 0.458 45 G N -3.120 105.670 108.800 -0.015 0.000 2.145 45 G HA2 -0.240 3.710 3.960 -0.016 0.000 0.176 45 G HA3 -0.240 3.707 3.960 -0.022 0.000 0.176 45 G C -0.605 174.278 174.900 -0.028 0.000 1.013 45 G CA -0.355 44.733 45.100 -0.020 0.000 0.689 45 G HN -0.470 7.632 8.290 -0.010 0.183 0.506 46 V N 0.638 120.534 119.914 -0.030 0.000 2.509 46 V HA 0.027 4.115 4.120 -0.054 0.000 0.284 46 V C -1.389 174.681 176.094 -0.039 0.000 1.047 46 V CA 0.005 62.278 62.300 -0.044 0.000 0.952 46 V CB 0.575 32.367 31.823 -0.051 0.000 0.988 46 V HN -0.419 7.758 8.190 -0.022 0.000 0.469 47 Q N 4.433 124.201 119.800 -0.053 0.000 2.306 47 Q HA 0.372 4.696 4.340 -0.027 0.000 0.269 47 Q C -0.462 175.504 176.000 -0.057 0.000 1.053 47 Q CA -1.293 54.484 55.803 -0.043 0.000 0.879 47 Q CB 4.093 32.809 28.738 -0.036 0.000 1.344 47 Q HN -0.386 8.005 8.270 -0.070 -0.162 0.464 48 T N 2.543 117.079 114.554 -0.030 0.000 2.752 48 T HA -0.118 4.213 4.350 -0.031 0.000 0.295 48 T C 0.241 174.930 174.700 -0.018 0.000 0.923 48 T CA 1.851 63.940 62.100 -0.018 0.000 1.112 48 T CB -0.158 68.719 68.868 0.015 0.000 0.884 48 T HN 0.224 8.455 8.240 -0.016 0.000 0.525 49 G N 7.939 116.690 108.800 -0.082 0.000 2.871 49 G HA2 -0.345 3.718 3.960 -0.075 0.000 0.262 49 G HA3 -0.345 3.708 3.960 0.154 0.000 0.262 49 G C -2.148 172.459 174.900 -0.488 0.000 1.126 49 G CA -0.408 44.622 45.100 -0.116 0.000 1.130 49 G HN 0.471 8.691 8.290 -0.116 0.000 0.549 50 D N -0.456 119.405 120.400 -0.898 0.000 2.450 50 D HA 0.269 4.657 4.640 -0.419 0.000 0.238 50 D C -1.104 174.662 176.300 -0.891 0.000 1.020 50 D CA -0.650 52.958 54.000 -0.653 0.000 1.010 50 D CB 3.654 44.252 40.800 -0.336 0.000 1.342 50 D HN -0.631 7.179 8.370 -0.934 0.000 0.530 51 R N 0.630 120.918 120.500 -0.353 0.000 2.575 51 R HA 0.369 4.765 4.340 -0.108 -0.120 0.281 51 R C -0.974 175.282 176.300 -0.073 0.000 1.272 51 R CA -2.006 54.025 56.100 -0.116 0.000 1.417 51 R CB -0.047 30.299 30.300 0.078 0.000 1.121 51 R HN 0.588 8.724 8.270 -0.223 0.000 0.583 52 I N 4.140 124.653 120.570 -0.094 0.000 2.517 52 I HA -0.143 4.091 4.170 -0.065 -0.103 0.285 52 I C -1.776 174.330 176.117 -0.018 0.000 1.106 52 I CA 0.070 61.333 61.300 -0.061 0.000 1.402 52 I CB 0.130 38.084 38.000 -0.076 0.000 1.399 52 I HN 0.265 8.392 8.210 -0.139 0.000 0.535 53 I N 6.955 127.517 120.570 -0.014 0.000 3.172 53 I HA 0.062 4.240 4.170 0.014 0.000 0.278 53 I C -0.191 175.925 176.117 -0.002 0.000 1.174 53 I CA 0.867 62.169 61.300 0.003 0.000 1.445 53 I CB 1.283 39.288 38.000 0.008 0.000 1.175 53 I HN 0.881 8.969 8.210 -0.023 0.108 0.447 54 K N -2.966 117.425 120.400 -0.015 0.000 2.480 54 K HA 0.329 4.643 4.320 -0.010 0.000 0.258 54 K C -1.790 174.791 176.600 -0.032 0.000 0.990 54 K CA -1.330 54.947 56.287 -0.017 0.000 0.857 54 K CB 3.957 36.449 32.500 -0.013 0.000 1.384 54 K HN 0.006 8.130 8.250 -0.021 0.113 0.446 55 V N -3.708 116.185 119.914 -0.034 0.000 2.509 55 V HA 0.421 4.622 4.120 -0.058 -0.116 0.289 55 V C -0.766 175.302 176.094 -0.043 0.000 1.026 55 V CA -1.470 60.800 62.300 -0.050 0.000 0.872 55 V CB 1.124 32.908 31.823 -0.065 0.000 1.017 55 V HN -0.054 8.121 8.190 -0.025 0.000 0.436 56 N N 5.345 124.021 118.700 -0.040 0.000 2.725 56 N HA -0.409 4.319 4.740 -0.022 0.000 0.249 56 N C 0.648 176.144 175.510 -0.024 0.000 1.103 56 N CA 1.580 54.612 53.050 -0.031 0.000 0.707 56 N CB -0.514 37.948 38.487 -0.041 0.000 1.043 56 N HN 1.092 9.349 8.380 -0.042 0.098 0.553 57 G N -4.236 104.552 108.800 -0.021 0.000 2.454 57 G HA2 -0.417 3.534 3.960 -0.015 0.000 0.225 57 G HA3 -0.417 3.532 3.960 -0.017 0.000 0.225 57 G C -0.400 174.489 174.900 -0.019 0.000 1.138 57 G CA 0.399 45.488 45.100 -0.018 0.000 0.667 57 G HN 0.488 8.747 8.290 -0.021 0.017 0.512 58 T N 6.901 121.442 114.554 -0.021 0.000 2.754 58 T HA -0.174 4.162 4.350 -0.023 0.000 0.282 58 T C -0.398 174.296 174.700 -0.010 0.000 0.923 58 T CA 1.253 63.342 62.100 -0.019 0.000 1.164 58 T CB -0.436 68.421 68.868 -0.019 0.000 0.873 58 T HN -0.595 7.529 8.240 -0.024 0.101 0.537 59 L N 6.687 127.909 121.223 -0.002 0.000 2.483 59 L HA -0.221 4.123 4.340 0.006 0.000 0.276 59 L C 0.618 177.506 176.870 0.030 0.000 1.213 59 L CA 1.070 55.919 54.840 0.014 0.000 0.843 59 L CB 0.269 42.344 42.059 0.025 0.000 1.107 59 L HN 0.271 8.495 8.230 -0.009 0.000 0.487 60 V N -4.921 115.009 119.914 0.025 0.000 3.272 60 V HA 0.177 4.314 4.120 0.029 0.000 0.361 60 V C -0.190 175.931 176.094 0.044 0.000 1.288 60 V CA 0.368 62.685 62.300 0.028 0.000 1.315 60 V CB -0.794 31.035 31.823 0.010 0.000 1.235 60 V HN -0.392 7.808 8.190 0.018 0.000 0.465 61 T N -6.932 107.665 114.554 0.071 0.000 3.266 61 T HA 0.169 4.737 4.350 0.039 -0.194 0.278 61 T C -0.081 174.682 174.700 0.106 0.000 1.010 61 T CA -0.651 61.492 62.100 0.071 0.000 0.909 61 T CB -0.418 68.494 68.868 0.073 0.000 1.122 61 T HN -0.368 7.810 8.240 0.082 0.111 0.536 62 H N 0.334 119.408 119.070 0.007 0.000 1.829 62 H HA 0.107 4.669 4.556 0.009 0.000 0.154 62 H C -0.170 175.163 175.328 0.009 0.000 0.995 62 H CA 0.776 56.829 56.048 0.007 0.000 0.966 62 H CB 2.232 31.997 29.762 0.004 0.000 0.844 62 H HN -0.076 8.207 8.280 0.127 0.074 0.340 63 S N 1.368 117.154 115.700 0.142 0.000 2.562 63 S HA -0.072 4.451 4.470 0.089 0.000 0.281 63 S C -0.568 174.063 174.600 0.052 0.000 1.333 63 S CA 1.075 59.322 58.200 0.080 0.000 1.052 63 S CB 0.847 64.077 63.200 0.050 0.000 0.884 63 S HN 0.068 8.467 8.310 0.149 0.000 0.506 64 N N 4.062 122.793 118.700 0.051 0.000 2.285 64 N HA -0.071 4.704 4.740 0.057 0.000 0.262 64 N C 1.032 176.589 175.510 0.079 0.000 1.299 64 N CA 0.622 53.711 53.050 0.063 0.000 0.930 64 N CB 0.757 39.283 38.487 0.066 0.000 1.157 64 N HN 0.354 8.765 8.380 0.053 0.000 0.532 65 H N 1.106 120.185 119.070 0.015 0.000 2.253 65 H HA -0.294 4.273 4.556 0.019 0.000 0.296 65 H C 2.103 177.443 175.328 0.020 0.000 1.067 65 H CA 4.740 60.798 56.048 0.018 0.000 1.245 65 H CB 0.164 29.936 29.762 0.016 0.000 1.364 65 H HN 0.265 8.663 8.280 0.196 0.000 0.494 66 L N -1.115 120.254 121.223 0.242 0.000 2.187 66 L HA -0.275 4.143 4.340 0.129 0.000 0.213 66 L C 2.148 179.040 176.870 0.036 0.000 1.100 66 L CA 2.918 57.843 54.840 0.141 0.000 0.765 66 L CB -0.330 41.818 42.059 0.149 0.000 0.904 66 L HN 0.025 8.451 8.230 0.327 0.000 0.437 67 E N -1.083 119.138 120.200 0.035 0.000 2.017 67 E HA -0.342 4.022 4.350 0.022 0.000 0.193 67 E C 2.038 178.634 176.600 -0.007 0.000 0.997 67 E CA 3.292 59.703 56.400 0.019 0.000 0.804 67 E CB -0.672 29.047 29.700 0.032 0.000 0.757 67 E HN -0.330 7.956 8.360 0.060 0.110 0.448 68 V N -0.134 119.761 119.914 -0.031 0.000 2.392 68 V HA -0.487 3.615 4.120 -0.030 0.000 0.249 68 V C 1.159 177.216 176.094 -0.061 0.000 1.059 68 V CA 3.757 66.027 62.300 -0.050 0.000 1.051 68 V CB -0.253 31.528 31.823 -0.070 0.000 0.658 68 V HN -0.167 8.005 8.190 -0.029 0.000 0.455 69 V N 0.061 119.921 119.914 -0.090 0.000 2.295 69 V HA -0.579 3.512 4.120 -0.049 0.000 0.246 69 V C 1.696 177.789 176.094 -0.002 0.000 1.049 69 V CA 5.038 67.304 62.300 -0.057 0.000 1.024 69 V CB -0.942 30.836 31.823 -0.076 0.000 0.648 69 V HN -0.498 7.605 8.190 -0.126 0.011 0.447 70 K N 0.235 120.636 120.400 0.001 0.000 2.063 70 K HA -0.330 4.002 4.320 0.020 0.000 0.208 70 K C 2.758 179.364 176.600 0.010 0.000 1.048 70 K CA 3.512 59.807 56.287 0.013 0.000 0.928 70 K CB -0.209 32.298 32.500 0.013 0.000 0.713 70 K HN -0.301 7.946 8.250 -0.006 0.000 0.442 71 L N -2.317 118.906 121.223 -0.001 0.000 2.017 71 L HA -0.309 4.027 4.340 -0.007 0.000 0.208 71 L C 1.490 178.358 176.870 -0.004 0.000 1.073 71 L CA 3.500 58.335 54.840 -0.008 0.000 0.745 71 L CB 0.242 42.291 42.059 -0.017 0.000 0.894 71 L HN -0.426 7.793 8.230 -0.006 0.008 0.432 72 I N -4.438 116.131 120.570 -0.002 0.000 2.252 72 I HA -0.463 3.687 4.170 -0.034 0.000 0.245 72 I C 1.407 177.603 176.117 0.131 0.000 1.102 72 I CA 2.882 64.188 61.300 0.010 0.000 1.385 72 I CB 0.026 38.005 38.000 -0.035 0.000 1.064 72 I HN -0.405 7.799 8.210 -0.010 0.000 0.414 73 K N -3.428 117.050 120.400 0.129 0.000 2.211 73 K HA -0.224 4.224 4.320 0.213 0.000 0.203 73 K C 1.283 177.925 176.600 0.069 0.000 1.050 73 K CA 1.799 58.164 56.287 0.130 0.000 0.945 73 K CB 0.347 32.891 32.500 0.073 0.000 0.732 73 K HN -0.049 8.140 8.250 0.081 0.109 0.451 74 S N 0.174 115.896 115.700 0.038 0.000 4.175 74 S HA -0.192 4.281 4.470 0.004 0.000 0.193 74 S C -0.565 174.029 174.600 -0.011 0.000 1.373 74 S CA -0.272 57.932 58.200 0.007 0.000 0.908 74 S CB -1.055 62.142 63.200 -0.004 0.000 1.547 74 S HN -0.479 7.723 8.310 0.035 0.129 0.440 75 G N 2.368 111.166 108.800 -0.003 0.000 2.329 75 G HA2 -0.092 3.822 3.960 -0.077 0.000 0.308 75 G HA3 -0.092 3.812 3.960 -0.093 0.000 0.308 75 G C -0.678 174.224 174.900 0.002 0.000 1.587 75 G CA -0.569 44.501 45.100 -0.050 0.000 0.978 75 G HN -0.127 8.117 8.290 0.016 0.057 0.685 76 S N -0.023 115.647 115.700 -0.050 0.000 2.338 76 S HA -0.111 4.390 4.470 0.052 0.000 0.218 76 S C -0.250 174.481 174.600 0.217 0.000 1.032 76 S CA 2.139 60.374 58.200 0.059 0.000 0.999 76 S CB 0.465 63.719 63.200 0.090 0.000 0.905 76 S HN 0.109 8.342 8.310 -0.128 0.000 0.439 77 Y N -3.550 116.836 120.300 0.143 0.000 2.509 77 Y HA 0.414 5.262 4.550 0.247 -0.149 0.341 77 Y C -1.368 174.567 175.900 0.060 0.000 1.038 77 Y CA -2.153 56.031 58.100 0.140 0.000 1.089 77 Y CB 1.978 40.488 38.460 0.083 0.000 1.241 77 Y HN -0.838 7.195 8.280 -0.412 0.000 0.468 78 V N -4.985 115.015 119.914 0.143 0.000 3.012 78 V HA 0.396 4.596 4.120 0.026 -0.064 0.307 78 V C -2.237 173.863 176.094 0.010 0.000 1.166 78 V CA -2.709 59.600 62.300 0.015 0.000 0.974 78 V CB 3.657 35.420 31.823 -0.099 0.000 1.040 78 V HN 0.811 8.988 8.190 0.153 0.105 0.428 79 A N 2.461 125.289 122.820 0.013 0.000 2.306 79 A HA 0.829 5.267 4.320 -0.010 -0.125 0.314 79 A C -1.924 175.631 177.584 -0.048 0.000 1.164 79 A CA -2.215 49.818 52.037 -0.007 0.000 0.822 79 A CB 1.797 20.807 19.000 0.017 0.000 1.130 79 A HN 0.884 9.421 8.150 0.017 -0.377 0.496 80 L N -1.912 119.275 121.223 -0.060 0.000 2.372 80 L HA 0.730 5.125 4.340 -0.065 -0.094 0.274 80 L C -0.619 176.219 176.870 -0.053 0.000 0.988 80 L CA -1.333 53.465 54.840 -0.069 0.000 0.833 80 L CB 2.320 44.318 42.059 -0.101 0.000 1.236 80 L HN 0.875 9.006 8.230 -0.055 0.066 0.410 81 T N 7.170 121.699 114.554 -0.041 0.000 2.738 81 T HA 0.127 4.591 4.350 -0.031 -0.133 0.294 81 T C -0.049 174.629 174.700 -0.036 0.000 0.914 81 T CA 0.559 62.640 62.100 -0.032 0.000 1.052 81 T CB -1.254 67.602 68.868 -0.021 0.000 0.897 81 T HN 0.409 8.518 8.240 -0.040 0.107 0.522 82 V N 2.176 122.064 119.914 -0.043 0.000 3.181 82 V HA 0.828 5.122 4.120 -0.047 -0.202 0.314 82 V C -2.144 173.927 176.094 -0.037 0.000 1.173 82 V CA -3.788 58.480 62.300 -0.052 0.000 1.052 82 V CB 4.311 36.082 31.823 -0.086 0.000 1.123 82 V HN 1.192 9.250 8.190 -0.042 0.106 0.454 83 Q N -0.718 119.059 119.800 -0.039 0.000 2.389 83 Q HA 0.626 5.103 4.340 -0.013 -0.145 0.277 83 Q C -1.474 174.514 176.000 -0.021 0.000 1.082 83 Q CA -1.715 54.078 55.803 -0.016 0.000 0.810 83 Q CB 4.488 33.232 28.738 0.010 0.000 1.374 83 Q HN 0.325 8.425 8.270 -0.058 0.136 0.422 84 G N 2.181 110.978 108.800 -0.005 0.000 3.085 84 G HA2 0.518 4.486 3.960 0.012 0.000 0.264 84 G HA3 0.518 4.470 3.960 -0.014 0.000 0.264 84 G C -3.388 171.526 174.900 0.024 0.000 1.206 84 G CA -0.727 44.375 45.100 0.003 0.000 0.809 84 G HN 0.105 8.395 8.290 0.001 0.000 0.592 85 R N -2.858 117.657 120.500 0.025 0.000 2.668 85 R HA 0.679 5.034 4.340 0.026 0.000 0.272 85 R C -2.622 173.691 176.300 0.021 0.000 1.019 85 R CA -3.075 53.041 56.100 0.028 0.000 0.894 85 R CB 1.168 31.491 30.300 0.039 0.000 1.228 85 R HN -0.103 8.178 8.270 0.020 0.000 0.460 86 P HA 0.294 4.721 4.420 0.013 0.000 0.275 86 P C -2.134 175.175 177.300 0.016 0.000 1.276 86 P CA -1.483 61.626 63.100 0.015 0.000 0.782 86 P CB -0.240 31.469 31.700 0.016 0.000 0.851 87 P HA -0.107 4.323 4.420 0.017 0.000 0.274 87 P C -0.283 177.025 177.300 0.012 0.000 1.291 87 P CA -0.207 62.902 63.100 0.015 0.000 0.815 87 P CB -0.437 31.271 31.700 0.013 0.000 0.897 88 G N 5.654 114.461 108.800 0.012 0.000 2.546 88 G HA2 -0.292 3.673 3.960 0.010 0.000 0.285 88 G HA3 -0.292 3.673 3.960 0.009 0.000 0.285 88 G C -0.621 174.284 174.900 0.009 0.000 1.105 88 G CA -0.101 45.005 45.100 0.010 0.000 1.189 88 G HN 0.396 8.694 8.290 0.014 0.000 0.534 89 S N 0.000 115.706 115.700 0.010 0.000 2.498 89 S HA 0.000 4.476 4.470 0.009 0.000 0.327 89 S CA 0.000 58.206 58.200 0.010 0.000 1.107 89 S CB 0.000 63.207 63.200 0.011 0.000 0.593 89 S HN 0.000 8.316 8.310 0.010 0.000 0.517