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 1exe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKTELIKAI AQDTGLTQVS VSKMLASFEK IITETVAKGD KVQLTGFLNI DATA SEQUENCE KPVARQARKG FNPQTQEALE IAPSVGVSVK PGESLKKAAE GLKYEDFAK 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 4.493 4.480 0.022 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 N N -2.112 116.614 118.700 0.043 0.000 3.427 2 N HA 0.074 4.855 4.740 0.069 0.000 0.313 2 N C -0.455 175.096 175.510 0.069 0.000 1.491 2 N CA -0.409 52.676 53.050 0.057 0.000 0.870 2 N CB 1.327 39.841 38.487 0.044 0.000 1.763 2 N HN -0.107 8.382 8.380 0.035 -0.088 0.502 3 K N 0.372 120.820 120.400 0.079 0.000 2.442 3 K HA -0.246 4.308 4.320 0.140 -0.150 0.200 3 K C -0.448 176.189 176.600 0.062 0.000 1.045 3 K CA 2.834 59.177 56.287 0.094 0.000 0.937 3 K CB -0.037 32.510 32.500 0.079 0.000 0.757 3 K HN 0.402 8.694 8.250 0.071 0.000 0.474 4 T N -2.958 111.622 114.554 0.043 0.000 3.058 4 T HA 0.087 4.452 4.350 0.026 0.000 0.247 4 T C 1.216 175.926 174.700 0.017 0.000 0.987 4 T CA 2.983 65.099 62.100 0.027 0.000 1.062 4 T CB 0.138 69.020 68.868 0.024 0.000 1.048 4 T HN -0.337 7.843 8.240 0.043 0.085 0.468 5 E N 3.329 123.540 120.200 0.019 0.000 2.031 5 E HA -0.176 4.179 4.350 0.007 0.000 0.193 5 E C 2.169 178.769 176.600 0.000 0.000 0.994 5 E CA 3.505 59.912 56.400 0.011 0.000 0.800 5 E CB -0.504 29.206 29.700 0.016 0.000 0.752 5 E HN 0.162 8.538 8.360 0.026 0.000 0.447 6 L N -1.423 119.801 121.223 0.003 0.000 2.187 6 L HA -0.356 3.965 4.340 -0.031 0.000 0.213 6 L C 1.892 178.734 176.870 -0.047 0.000 1.100 6 L CA 2.880 57.705 54.840 -0.026 0.000 0.765 6 L CB -0.305 41.742 42.059 -0.020 0.000 0.904 6 L HN -0.320 8.000 8.230 0.020 -0.078 0.437 7 I N -0.663 119.893 120.570 -0.023 0.000 2.099 7 I HA -0.652 3.491 4.170 -0.044 0.000 0.239 7 I C 1.706 177.806 176.117 -0.029 0.000 1.066 7 I CA 4.458 65.743 61.300 -0.026 0.000 1.324 7 I CB -0.206 37.794 38.000 0.000 0.000 1.037 7 I HN -0.533 7.542 8.210 -0.002 0.134 0.401 8 K N -0.127 120.263 120.400 -0.018 0.000 2.209 8 K HA -0.397 3.913 4.320 -0.016 0.000 0.204 8 K C 2.249 178.833 176.600 -0.026 0.000 1.048 8 K CA 3.546 59.822 56.287 -0.018 0.000 0.940 8 K CB -0.597 31.898 32.500 -0.010 0.000 0.729 8 K HN -0.315 7.929 8.250 -0.010 0.000 0.451 9 A N -1.126 121.674 122.820 -0.033 0.000 1.972 9 A HA -0.187 4.229 4.320 -0.034 -0.116 0.219 9 A C 2.282 179.835 177.584 -0.052 0.000 1.169 9 A CA 2.821 54.833 52.037 -0.041 0.000 0.635 9 A CB -0.662 18.310 19.000 -0.047 0.000 0.810 9 A HN 0.046 8.037 8.150 -0.031 0.141 0.446 10 I N -1.473 119.059 120.570 -0.063 0.000 3.081 10 I HA -0.218 3.912 4.170 -0.066 0.000 0.274 10 I C 0.931 177.020 176.117 -0.046 0.000 1.178 10 I CA 1.346 62.606 61.300 -0.068 0.000 1.460 10 I CB 0.632 38.571 38.000 -0.102 0.000 1.137 10 I HN -0.425 7.612 8.210 -0.063 0.135 0.443 11 A N 0.134 122.931 122.820 -0.038 0.000 2.019 11 A HA -0.136 4.171 4.320 -0.023 0.000 0.219 11 A C 1.889 179.460 177.584 -0.022 0.000 1.164 11 A CA 2.959 54.981 52.037 -0.025 0.000 0.644 11 A CB -0.213 18.776 19.000 -0.018 0.000 0.805 11 A HN 0.793 8.723 8.150 -0.040 0.195 0.449 12 Q N -4.607 115.179 119.800 -0.024 0.000 2.259 12 Q HA -0.202 4.128 4.340 -0.017 0.000 0.201 12 Q C 1.508 177.494 176.000 -0.023 0.000 0.938 12 Q CA 1.947 57.737 55.803 -0.020 0.000 0.872 12 Q CB 0.157 28.884 28.738 -0.020 0.000 0.971 12 Q HN 0.315 8.436 8.270 -0.028 0.132 0.494 13 D N 0.747 121.129 120.400 -0.030 0.000 2.264 13 D HA -0.152 4.471 4.640 -0.028 0.000 0.208 13 D C 1.273 177.557 176.300 -0.027 0.000 0.966 13 D CA 2.482 56.464 54.000 -0.031 0.000 0.864 13 D CB 0.300 41.076 40.800 -0.040 0.000 0.933 13 D HN -0.468 7.814 8.370 -0.034 0.067 0.499 14 T N -4.787 109.751 114.554 -0.026 0.000 3.065 14 T HA 0.003 4.341 4.350 -0.020 0.000 0.234 14 T C 1.794 176.485 174.700 -0.016 0.000 1.017 14 T CA 0.610 62.697 62.100 -0.021 0.000 1.292 14 T CB 1.232 70.086 68.868 -0.023 0.000 1.005 14 T HN -0.006 8.055 8.240 -0.029 0.162 0.423 15 G N 2.482 111.273 108.800 -0.015 0.000 2.200 15 G HA2 -0.340 3.640 3.960 -0.010 0.000 0.267 15 G HA3 -0.340 3.613 3.960 -0.011 0.000 0.267 15 G C 0.332 175.227 174.900 -0.009 0.000 0.993 15 G CA 1.708 46.801 45.100 -0.011 0.000 0.701 15 G HN 0.094 8.277 8.290 -0.017 0.096 0.524 16 L N -2.806 118.412 121.223 -0.009 0.000 2.084 16 L HA -0.192 4.144 4.340 -0.006 0.000 0.202 16 L C 1.592 178.459 176.870 -0.005 0.000 1.074 16 L CA 2.655 57.491 54.840 -0.007 0.000 0.757 16 L CB 0.228 42.283 42.059 -0.007 0.000 0.918 16 L HN -0.225 7.930 8.230 -0.011 0.068 0.444 17 T N -4.398 110.153 114.554 -0.005 0.000 3.328 17 T HA -0.073 4.275 4.350 -0.003 0.000 0.297 17 T C -0.901 173.798 174.700 -0.003 0.000 0.882 17 T CA -0.219 61.879 62.100 -0.003 0.000 0.906 17 T CB 0.040 68.907 68.868 -0.002 0.000 1.210 17 T HN -0.414 7.822 8.240 -0.006 0.000 0.631 18 Q N -0.466 119.331 119.800 -0.005 0.000 2.480 18 Q HA -0.415 3.920 4.340 -0.008 0.000 0.265 18 Q C 0.317 176.316 176.000 -0.002 0.000 1.072 18 Q CA 0.823 56.623 55.803 -0.005 0.000 1.018 18 Q CB -1.971 26.765 28.738 -0.003 0.000 1.433 18 Q HN 0.060 8.326 8.270 -0.007 0.000 0.513 19 V N -1.532 118.381 119.914 -0.002 0.000 2.412 19 V HA -0.369 3.753 4.120 0.002 0.000 0.222 19 V C -0.668 175.429 176.094 0.005 0.000 0.952 19 V CA 2.894 65.195 62.300 0.002 0.000 1.098 19 V CB -0.149 31.675 31.823 0.001 0.000 0.856 19 V HN 0.071 8.229 8.190 -0.004 0.029 0.519 20 S N -1.806 113.898 115.700 0.008 0.000 2.952 20 S HA 0.282 4.758 4.470 0.010 0.000 0.251 20 S C 0.153 174.761 174.600 0.013 0.000 1.021 20 S CA -0.469 57.739 58.200 0.012 0.000 1.067 20 S CB -0.295 62.916 63.200 0.017 0.000 1.002 20 S HN -0.079 8.235 8.310 0.007 0.000 0.574 21 V N 0.533 120.451 119.914 0.006 0.000 2.403 21 V HA -0.582 3.534 4.120 -0.006 0.000 0.252 21 V C 1.180 177.283 176.094 0.016 0.000 1.152 21 V CA 3.056 65.358 62.300 0.003 0.000 1.099 21 V CB -1.382 30.440 31.823 -0.001 0.000 0.913 21 V HN -0.663 7.468 8.190 0.002 0.061 0.461 22 S N -2.309 113.403 115.700 0.019 0.000 2.377 22 S HA -0.238 4.251 4.470 0.031 0.000 0.223 22 S C 1.671 176.293 174.600 0.037 0.000 1.030 22 S CA 3.028 61.244 58.200 0.028 0.000 0.970 22 S CB -0.139 63.073 63.200 0.021 0.000 0.830 22 S HN -0.011 8.236 8.310 0.015 0.072 0.473 23 K N 0.301 120.721 120.400 0.033 0.000 2.243 23 K HA -0.108 4.235 4.320 0.039 0.000 0.201 23 K C 2.346 178.979 176.600 0.055 0.000 1.051 23 K CA 2.434 58.745 56.287 0.039 0.000 0.970 23 K CB 0.277 32.794 32.500 0.028 0.000 0.755 23 K HN 0.681 8.820 8.250 0.026 0.127 0.465 24 M N -1.229 118.402 119.600 0.052 0.000 2.193 24 M HA -0.216 4.311 4.480 0.078 0.000 0.265 24 M C 1.867 178.244 176.300 0.130 0.000 1.071 24 M CA 3.423 58.766 55.300 0.071 0.000 1.140 24 M CB -0.027 32.593 32.600 0.033 0.000 1.369 24 M HN -0.578 7.614 8.290 0.038 0.120 0.423 25 L N -0.942 120.346 121.223 0.109 0.000 2.068 25 L HA -0.197 4.308 4.340 0.274 0.000 0.204 25 L C 1.938 178.969 176.870 0.268 0.000 1.076 25 L CA 2.809 57.772 54.840 0.206 0.000 0.753 25 L CB -0.820 41.294 42.059 0.091 0.000 0.910 25 L HN -0.530 7.739 8.230 0.065 0.000 0.439 26 A N -1.918 120.989 122.820 0.144 0.000 1.978 26 A HA -0.343 4.036 4.320 0.097 0.000 0.220 26 A C 2.327 179.960 177.584 0.082 0.000 1.170 26 A CA 3.250 55.346 52.037 0.098 0.000 0.636 26 A CB -1.092 17.945 19.000 0.061 0.000 0.810 26 A HN -0.261 7.952 8.150 0.106 0.000 0.448 27 S N -2.102 113.656 115.700 0.098 0.000 2.458 27 S HA -0.122 4.367 4.470 0.031 0.000 0.223 27 S C 1.405 176.057 174.600 0.085 0.000 1.019 27 S CA 1.983 60.224 58.200 0.068 0.000 0.937 27 S CB 0.207 63.447 63.200 0.066 0.000 0.788 27 S HN -0.578 7.783 8.310 0.112 0.016 0.511 28 F N 3.604 123.558 119.950 0.006 0.000 2.161 28 F HA -0.388 4.142 4.527 0.006 0.000 0.300 28 F C 1.279 177.082 175.800 0.006 0.000 1.089 28 F CA 3.424 61.428 58.000 0.007 0.000 1.282 28 F CB -0.224 38.783 39.000 0.012 0.000 1.010 28 F HN 0.238 8.505 8.300 0.313 0.221 0.485 29 E N -0.954 118.959 120.200 -0.477 0.000 2.158 29 E HA -0.303 3.473 4.350 -0.957 0.000 0.191 29 E C 2.151 178.583 176.600 -0.282 0.000 0.982 29 E CA 2.944 59.006 56.400 -0.564 0.000 0.823 29 E CB -0.330 29.237 29.700 -0.223 0.000 0.766 29 E HN 0.170 8.513 8.360 -0.014 0.008 0.468 30 K N -0.185 120.128 120.400 -0.144 0.000 2.211 30 K HA -0.159 4.112 4.320 -0.082 0.000 0.203 30 K C 2.123 178.667 176.600 -0.094 0.000 1.050 30 K CA 2.857 59.093 56.287 -0.086 0.000 0.945 30 K CB -0.072 32.409 32.500 -0.032 0.000 0.732 30 K HN -0.620 7.465 8.250 -0.091 0.109 0.451 31 I N -5.350 115.153 120.570 -0.112 0.000 3.081 31 I HA -0.000 4.135 4.170 -0.058 0.000 0.274 31 I C 1.428 177.465 176.117 -0.133 0.000 1.178 31 I CA 2.440 63.690 61.300 -0.082 0.000 1.460 31 I CB 0.426 38.412 38.000 -0.023 0.000 1.137 31 I HN 0.306 8.190 8.210 -0.135 0.246 0.443 32 I N 2.407 122.818 120.570 -0.264 0.000 2.113 32 I HA -0.507 3.551 4.170 -0.187 0.000 0.238 32 I C 2.006 178.006 176.117 -0.195 0.000 1.070 32 I CA 4.474 65.603 61.300 -0.286 0.000 1.332 32 I CB -1.165 36.473 38.000 -0.604 0.000 1.044 32 I HN 0.728 8.515 8.210 -0.367 0.202 0.402 33 T N -0.276 114.155 114.554 -0.204 0.000 2.821 33 T HA -0.337 3.943 4.350 -0.117 0.000 0.267 33 T C 2.226 176.871 174.700 -0.092 0.000 1.046 33 T CA 4.960 66.982 62.100 -0.130 0.000 1.139 33 T CB -0.106 68.689 68.868 -0.123 0.000 0.871 33 T HN -0.105 7.866 8.240 -0.267 0.109 0.454 34 E N 0.052 120.199 120.200 -0.089 0.000 2.152 34 E HA -0.152 4.168 4.350 -0.050 0.000 0.192 34 E C 2.108 178.678 176.600 -0.050 0.000 0.983 34 E CA 2.767 59.131 56.400 -0.059 0.000 0.818 34 E CB -0.348 29.321 29.700 -0.052 0.000 0.758 34 E HN -0.576 7.548 8.360 -0.112 0.169 0.467 35 T N 3.705 118.225 114.554 -0.057 0.000 2.668 35 T HA -0.366 3.966 4.350 -0.031 0.000 0.262 35 T C 1.441 176.117 174.700 -0.040 0.000 1.045 35 T CA 5.294 67.369 62.100 -0.042 0.000 1.152 35 T CB 0.005 68.849 68.868 -0.040 0.000 0.864 35 T HN 0.612 8.662 8.240 -0.076 0.143 0.419 36 V N 1.783 121.666 119.914 -0.050 0.000 2.380 36 V HA -0.431 3.854 4.120 -0.038 -0.187 0.251 36 V C 1.329 177.401 176.094 -0.037 0.000 1.063 36 V CA 3.422 65.695 62.300 -0.044 0.000 1.055 36 V CB 0.021 31.812 31.823 -0.053 0.000 0.657 36 V HN -0.583 7.568 8.190 -0.064 0.000 0.455 37 A N -2.700 120.096 122.820 -0.040 0.000 2.014 37 A HA -0.157 4.146 4.320 -0.029 0.000 0.218 37 A C 1.023 178.591 177.584 -0.026 0.000 1.163 37 A CA 2.339 54.356 52.037 -0.032 0.000 0.652 37 A CB -0.523 18.455 19.000 -0.036 0.000 0.808 37 A HN -0.482 7.547 8.150 -0.048 0.092 0.449 38 K N -1.633 118.751 120.400 -0.027 0.000 2.228 38 K HA -0.101 4.209 4.320 -0.018 0.000 0.202 38 K C 1.023 177.612 176.600 -0.018 0.000 1.051 38 K CA 0.140 56.415 56.287 -0.020 0.000 0.960 38 K CB 0.560 33.048 32.500 -0.020 0.000 0.743 38 K HN -0.251 7.695 8.250 -0.032 0.286 0.458 39 G N -1.754 107.034 108.800 -0.021 0.000 2.151 39 G HA2 -0.288 3.742 3.960 -0.020 0.000 0.156 39 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.156 39 G C -1.306 173.584 174.900 -0.018 0.000 1.017 39 G CA -0.500 44.590 45.100 -0.018 0.000 0.686 39 G HN 0.139 8.162 8.290 -0.025 0.252 0.503 40 D N 0.448 120.835 120.400 -0.020 0.000 2.228 40 D HA 0.201 4.832 4.640 -0.015 0.000 0.247 40 D C -0.536 175.750 176.300 -0.023 0.000 0.995 40 D CA -1.089 52.900 54.000 -0.018 0.000 0.903 40 D CB 3.040 43.831 40.800 -0.016 0.000 1.205 40 D HN -0.248 7.994 8.370 -0.024 0.113 0.459 41 K N 2.556 122.943 120.400 -0.021 0.000 2.083 41 K HA -0.066 4.237 4.320 -0.029 0.000 0.246 41 K C -0.194 176.388 176.600 -0.030 0.000 1.160 41 K CA -0.042 56.229 56.287 -0.026 0.000 1.060 41 K CB -1.001 31.486 32.500 -0.022 0.000 1.417 41 K HN 0.214 8.454 8.250 -0.017 0.000 0.329 42 V N 3.784 123.676 119.914 -0.037 0.000 2.740 42 V HA -0.178 3.927 4.120 -0.025 0.000 0.303 42 V C -1.111 174.950 176.094 -0.055 0.000 1.054 42 V CA 1.119 63.396 62.300 -0.039 0.000 1.106 42 V CB 0.466 32.259 31.823 -0.051 0.000 0.957 42 V HN -0.049 8.093 8.190 -0.039 0.025 0.486 43 Q N 1.942 121.709 119.800 -0.054 0.000 2.685 43 Q HA 0.502 4.801 4.340 -0.142 -0.044 0.301 43 Q C -2.077 173.860 176.000 -0.104 0.000 0.924 43 Q CA -1.803 53.939 55.803 -0.101 0.000 0.755 43 Q CB 3.931 32.621 28.738 -0.079 0.000 1.470 43 Q HN -0.351 7.902 8.270 -0.029 0.000 0.434 44 L N 0.791 121.886 121.223 -0.214 0.000 2.372 44 L HA 0.520 4.865 4.340 0.008 0.000 0.274 44 L C 0.359 177.236 176.870 0.012 0.000 0.988 44 L CA -1.190 53.568 54.840 -0.136 0.000 0.833 44 L CB 1.303 43.068 42.059 -0.490 0.000 1.236 44 L HN 0.943 8.858 8.230 -0.307 0.131 0.410 45 T N 5.983 120.601 114.554 0.107 0.000 11.712 45 T HA -0.464 3.935 4.350 0.083 0.000 0.372 45 T C 0.280 175.042 174.700 0.104 0.000 1.500 45 T CA 2.833 65.009 62.100 0.127 0.000 2.132 45 T CB -0.302 68.685 68.868 0.198 0.000 2.531 45 T HN 0.618 8.912 8.240 0.090 0.000 0.620 46 G N -0.277 108.631 108.800 0.181 0.000 4.424 46 G HA2 0.080 4.074 3.960 0.057 0.000 0.287 46 G HA3 0.080 4.101 3.960 0.102 0.000 0.287 46 G C -1.224 173.786 174.900 0.182 0.000 1.023 46 G CA -0.377 44.794 45.100 0.119 0.000 0.790 46 G HN -0.016 8.464 8.290 0.316 0.000 0.468 47 F N -1.594 118.355 119.950 -0.001 0.000 2.699 47 F HA 0.367 4.890 4.527 -0.007 0.000 0.295 47 F C -2.702 173.100 175.800 0.004 0.000 1.052 47 F CA -0.998 57.000 58.000 -0.003 0.000 1.239 47 F CB 1.922 40.919 39.000 -0.006 0.000 1.018 47 F HN -0.055 8.376 8.300 0.218 0.000 0.627 48 L N -2.324 118.340 121.223 -0.932 0.000 2.354 48 L HA 0.291 4.398 4.340 -0.389 0.000 0.269 48 L C -1.525 175.139 176.870 -0.343 0.000 1.005 48 L CA -1.036 53.418 54.840 -0.643 0.000 0.819 48 L CB 3.492 44.984 42.059 -0.944 0.000 1.311 48 L HN -0.767 6.802 8.230 -1.102 0.000 0.423 49 N N 2.260 120.838 118.700 -0.205 0.000 2.722 49 N HA 0.132 4.885 4.740 -0.125 -0.088 0.242 49 N C -1.477 173.977 175.510 -0.093 0.000 1.398 49 N CA -0.412 52.563 53.050 -0.125 0.000 0.755 49 N CB 1.672 40.106 38.487 -0.088 0.000 1.268 49 N HN 0.393 8.740 8.380 -0.185 -0.077 0.522 50 I N 3.204 123.717 120.570 -0.094 0.000 2.598 50 I HA -0.204 4.116 4.170 -0.065 -0.189 0.284 50 I C -1.556 174.529 176.117 -0.054 0.000 1.140 50 I CA -0.701 60.557 61.300 -0.070 0.000 1.420 50 I CB -1.263 36.692 38.000 -0.075 0.000 1.387 50 I HN -0.373 7.770 8.210 -0.111 0.000 0.553 51 K N 7.061 127.434 120.400 -0.044 0.000 2.535 51 K HA 0.530 4.829 4.320 -0.035 0.000 0.250 51 K C -2.755 173.827 176.600 -0.030 0.000 0.948 51 K CA -3.607 52.659 56.287 -0.035 0.000 0.796 51 K CB 2.959 35.440 32.500 -0.031 0.000 1.216 51 K HN -0.492 7.609 8.250 -0.043 0.123 0.432 52 P HA 0.140 4.706 4.420 -0.024 -0.160 0.288 52 P C -1.459 175.830 177.300 -0.019 0.000 1.267 52 P CA -1.182 61.904 63.100 -0.024 0.000 0.815 52 P CB 1.140 32.826 31.700 -0.024 0.000 0.989 53 V N -4.837 115.068 119.914 -0.016 0.000 2.524 53 V HA 0.218 4.330 4.120 -0.013 0.000 0.297 53 V C -1.116 174.971 176.094 -0.011 0.000 1.035 53 V CA -2.188 60.104 62.300 -0.013 0.000 0.867 53 V CB 3.116 34.931 31.823 -0.012 0.000 1.004 53 V HN -0.838 7.267 8.190 -0.017 0.075 0.426 54 A N 6.384 129.198 122.820 -0.010 0.000 2.572 54 A HA -0.210 4.105 4.320 -0.008 0.000 0.256 54 A C -0.832 176.748 177.584 -0.007 0.000 1.041 54 A CA 1.626 53.658 52.037 -0.008 0.000 0.790 54 A CB -0.055 18.941 19.000 -0.007 0.000 0.947 54 A HN 0.267 8.411 8.150 -0.010 0.000 0.518 55 R N 2.506 123.002 120.500 -0.006 0.000 3.407 55 R HA 0.290 4.628 4.340 -0.005 0.000 0.249 55 R C -1.613 174.684 176.300 -0.004 0.000 1.359 55 R CA -0.848 55.249 56.100 -0.005 0.000 1.012 55 R CB 2.751 33.047 30.300 -0.006 0.000 1.511 55 R HN 0.070 8.336 8.270 -0.007 0.000 0.474 56 Q N -3.967 115.832 119.800 -0.003 0.000 2.975 56 Q HA 0.171 4.645 4.340 -0.001 -0.134 0.324 56 Q C -2.324 173.676 176.000 0.001 0.000 0.830 56 Q CA -0.750 55.052 55.803 -0.001 0.000 0.818 56 Q CB 2.843 31.580 28.738 -0.001 0.000 1.440 56 Q HN 0.087 8.355 8.270 -0.003 0.000 0.475 57 A N -2.316 120.506 122.820 0.003 0.000 2.590 57 A HA 0.281 4.603 4.320 0.003 0.000 0.296 57 A C -2.488 175.100 177.584 0.007 0.000 1.050 57 A CA 0.046 52.086 52.037 0.004 0.000 0.697 57 A CB 2.610 21.613 19.000 0.005 0.000 1.277 57 A HN 0.181 8.219 8.150 0.003 0.115 0.411 58 R N 0.277 120.781 120.500 0.007 0.000 2.833 58 R HA 0.159 4.510 4.340 0.018 0.000 0.259 58 R C -2.363 173.941 176.300 0.007 0.000 1.047 58 R CA -0.180 55.926 56.100 0.010 0.000 0.916 58 R CB 2.351 32.654 30.300 0.005 0.000 1.259 58 R HN 0.335 8.608 8.270 0.005 0.000 0.482 59 K N -1.563 118.844 120.400 0.012 0.000 1.921 59 K HA -0.064 4.249 4.320 -0.013 0.000 0.107 59 K C -2.244 174.370 176.600 0.024 0.000 1.312 59 K CA -0.152 56.137 56.287 0.004 0.000 0.350 59 K CB -0.427 32.072 32.500 -0.003 0.000 3.276 59 K HN 0.491 8.755 8.250 0.023 0.000 0.672 60 G N -1.920 106.912 108.800 0.053 0.000 3.948 60 G HA2 0.106 4.117 3.960 0.084 0.000 0.300 60 G HA3 0.106 4.108 3.960 0.069 0.000 0.300 60 G C -0.690 174.312 174.900 0.170 0.000 1.318 60 G CA -0.531 44.621 45.100 0.088 0.000 0.768 60 G HN -0.612 7.711 8.290 0.056 0.000 0.504 61 F N 1.115 121.064 119.950 -0.001 0.000 1.885 61 F HA -0.366 4.261 4.527 -0.001 -0.101 0.100 61 F C -0.262 175.537 175.800 -0.001 0.000 0.380 61 F CA 1.778 59.777 58.000 -0.001 0.000 0.526 61 F CB 0.401 39.400 39.000 -0.001 0.000 0.759 61 F HN -0.320 8.152 8.300 0.190 -0.058 0.666 62 N N -3.962 114.721 118.700 -0.029 0.000 2.512 62 N HA -0.016 4.670 4.740 -0.090 0.000 0.295 62 N C -2.164 173.155 175.510 -0.318 0.000 0.782 62 N CA 0.902 53.874 53.050 -0.131 0.000 1.097 62 N CB -1.106 37.390 38.487 0.015 0.000 2.295 62 N HN 0.018 7.989 8.380 -0.683 0.000 1.297 63 P HA -0.017 4.290 4.420 -0.189 0.000 0.230 63 P C -0.486 176.536 177.300 -0.464 0.000 1.158 63 P CA 1.143 64.056 63.100 -0.312 0.000 0.769 63 P CB 0.344 31.952 31.700 -0.154 0.000 0.807 64 Q N -3.434 115.830 119.800 -0.892 0.000 3.062 64 Q HA 0.158 4.281 4.340 -0.361 0.000 0.214 64 Q C 0.215 175.968 176.000 -0.411 0.000 1.160 64 Q CA -0.254 55.167 55.803 -0.637 0.000 0.318 64 Q CB 1.333 29.555 28.738 -0.860 0.000 5.730 64 Q HN -0.436 6.939 8.270 -1.392 0.059 0.318 65 T N -0.584 113.782 114.554 -0.314 0.000 3.122 65 T HA -0.016 4.268 4.350 -0.109 0.000 0.250 65 T C -0.792 173.861 174.700 -0.078 0.000 1.067 65 T CA 0.258 62.287 62.100 -0.119 0.000 0.966 65 T CB -0.870 67.989 68.868 -0.015 0.000 1.002 65 T HN -0.042 8.001 8.240 -0.328 0.000 0.542 66 Q N -1.887 117.818 119.800 -0.158 0.000 3.072 66 Q HA -0.327 4.012 4.340 0.042 0.026 0.063 66 Q C -1.692 174.391 176.000 0.140 0.000 1.624 66 Q CA 1.121 56.930 55.803 0.011 0.000 0.332 66 Q CB 0.050 28.775 28.738 -0.022 0.000 0.594 66 Q HN -0.421 7.500 8.270 -0.449 0.080 0.321 67 E N -2.311 118.041 120.200 0.253 0.000 3.328 67 E HA -0.173 4.246 4.350 0.114 0.000 0.397 67 E C -2.323 174.373 176.600 0.159 0.000 0.815 67 E CA 0.357 56.858 56.400 0.167 0.000 1.352 67 E CB 0.038 29.810 29.700 0.121 0.000 1.489 67 E HN 0.163 8.675 8.360 0.373 0.071 0.384 68 A N -2.267 120.655 122.820 0.170 0.000 1.258 68 A HA 0.095 4.354 4.320 -0.102 0.000 0.218 68 A C -2.358 174.981 177.584 -0.408 0.000 1.002 68 A CA 0.005 51.959 52.037 -0.139 0.000 0.761 68 A CB 0.604 19.445 19.000 -0.266 0.000 0.750 68 A HN -0.366 8.125 8.150 0.293 -0.165 0.345 69 L N -1.031 120.090 121.223 -0.169 0.000 2.775 69 L HA 0.540 4.700 4.340 -0.299 0.000 0.234 69 L C -1.575 175.249 176.870 -0.077 0.000 1.169 69 L CA -0.290 54.469 54.840 -0.135 0.000 1.281 69 L CB 1.440 43.556 42.059 0.095 0.000 1.616 69 L HN -0.268 7.912 8.230 -0.085 0.000 0.441 70 E N -2.825 117.359 120.200 -0.028 0.000 2.626 70 E HA 0.181 4.519 4.350 -0.021 0.000 0.345 70 E C -1.714 174.883 176.600 -0.005 0.000 1.060 70 E CA 0.237 56.623 56.400 -0.023 0.000 0.808 70 E CB 0.549 30.224 29.700 -0.042 0.000 1.366 70 E HN 0.062 8.423 8.360 0.002 0.000 0.399 71 I N -3.412 117.162 120.570 0.007 0.000 4.120 71 I HA 0.572 4.746 4.170 0.007 0.000 0.239 71 I C -1.394 174.727 176.117 0.007 0.000 1.195 71 I CA -1.698 59.609 61.300 0.010 0.000 1.348 71 I CB 1.682 39.695 38.000 0.021 0.000 1.409 71 I HN -0.548 7.669 8.210 0.012 0.000 0.474 72 A N -3.219 119.605 122.820 0.007 0.000 2.942 72 A HA 0.258 4.772 4.320 0.004 -0.191 0.229 72 A C -2.732 174.854 177.584 0.003 0.000 1.326 72 A CA -0.405 51.635 52.037 0.004 0.000 1.355 72 A CB -0.094 18.907 19.000 0.001 0.000 1.231 72 A HN 0.230 8.385 8.150 0.009 0.000 0.851 73 P HA 0.215 4.636 4.420 0.001 0.000 0.266 73 P C -1.713 175.588 177.300 0.001 0.000 1.567 73 P CA -0.357 62.745 63.100 0.003 0.000 1.077 73 P CB -0.737 30.966 31.700 0.005 0.000 1.396 74 S N 3.513 119.212 115.700 -0.001 0.000 2.382 74 S HA 0.115 4.583 4.470 -0.003 0.000 0.228 74 S C -1.403 173.194 174.600 -0.006 0.000 0.996 74 S CA 0.019 58.217 58.200 -0.003 0.000 1.094 74 S CB 1.013 64.213 63.200 -0.001 0.000 1.209 74 S HN -0.258 8.051 8.310 -0.002 0.000 0.420 75 V N 4.115 124.024 119.914 -0.008 0.000 3.566 75 V HA -0.123 4.064 4.120 -0.009 -0.073 0.301 75 V C -0.598 175.489 176.094 -0.011 0.000 1.105 75 V CA 0.378 62.672 62.300 -0.010 0.000 1.142 75 V CB 1.278 33.093 31.823 -0.013 0.000 1.107 75 V HN 0.081 8.266 8.190 -0.008 0.000 0.481 76 G N 2.782 111.574 108.800 -0.013 0.000 3.565 76 G HA2 0.251 4.204 3.960 -0.012 0.000 0.346 76 G HA3 0.251 4.234 3.960 -0.012 -0.030 0.346 76 G C -1.107 173.782 174.900 -0.017 0.000 1.363 76 G CA -0.881 44.212 45.100 -0.013 0.000 1.134 76 G HN -0.446 7.778 8.290 -0.013 0.059 0.471 77 V N 5.383 125.285 119.914 -0.020 0.000 2.070 77 V HA -0.144 4.052 4.120 -0.028 -0.093 0.239 77 V C 0.100 176.178 176.094 -0.026 0.000 1.472 77 V CA -0.820 61.464 62.300 -0.026 0.000 1.453 77 V CB -2.043 29.762 31.823 -0.030 0.000 1.503 77 V HN 0.136 8.315 8.190 -0.018 0.000 0.501 78 S N 5.087 120.772 115.700 -0.025 0.000 2.695 78 S HA -0.009 4.449 4.470 -0.020 0.000 0.250 78 S C -0.320 174.261 174.600 -0.033 0.000 1.355 78 S CA 1.739 59.924 58.200 -0.024 0.000 0.965 78 S CB 0.900 64.087 63.200 -0.022 0.000 0.987 78 S HN 0.330 8.531 8.310 -0.024 0.094 0.576 79 V N -2.699 117.195 119.914 -0.034 0.000 3.304 79 V HA 0.091 4.237 4.120 -0.061 -0.063 0.287 79 V C -2.255 173.811 176.094 -0.046 0.000 1.640 79 V CA -0.849 61.422 62.300 -0.048 0.000 1.051 79 V CB 2.416 34.215 31.823 -0.041 0.000 1.175 79 V HN 0.093 8.267 8.190 -0.028 0.000 0.475 80 K N 0.184 120.546 120.400 -0.063 0.000 2.331 80 K HA 0.478 4.779 4.320 -0.032 0.000 0.238 80 K C -2.230 174.352 176.600 -0.029 0.000 1.058 80 K CA -2.466 53.792 56.287 -0.048 0.000 0.871 80 K CB 1.413 33.871 32.500 -0.070 0.000 1.292 80 K HN 0.045 8.242 8.250 -0.088 0.000 0.470 81 P HA 0.204 4.642 4.420 0.029 0.000 0.201 81 P C -1.547 175.788 177.300 0.058 0.000 1.882 81 P CA -1.049 62.065 63.100 0.024 0.000 1.129 81 P CB -0.715 30.995 31.700 0.017 0.000 1.794 82 G N 1.542 110.407 108.800 0.108 0.000 2.472 82 G HA2 -0.185 3.858 3.960 0.205 0.000 0.291 82 G HA3 -0.185 4.028 3.960 0.522 0.061 0.291 82 G C 0.760 175.768 174.900 0.180 0.000 0.898 82 G CA 0.067 45.321 45.100 0.256 0.000 1.645 82 G HN -0.042 8.294 8.290 0.076 0.000 0.459 83 E N 5.402 125.659 120.200 0.095 0.000 2.204 83 E HA -0.366 3.990 4.350 0.009 0.000 0.195 83 E C 1.549 178.151 176.600 0.003 0.000 0.990 83 E CA 2.957 59.373 56.400 0.027 0.000 0.821 83 E CB -0.615 29.089 29.700 0.006 0.000 0.750 83 E HN -0.077 8.336 8.360 0.087 0.000 0.477 84 S N 0.967 116.684 115.700 0.029 0.000 2.420 84 S HA -0.272 4.165 4.470 -0.055 0.000 0.237 84 S C 2.137 176.665 174.600 -0.120 0.000 1.023 84 S CA 3.700 61.870 58.200 -0.050 0.000 0.991 84 S CB -0.501 62.670 63.200 -0.048 0.000 0.792 84 S HN 0.249 8.591 8.310 0.096 0.026 0.488 85 L N 0.411 121.581 121.223 -0.088 0.000 2.249 85 L HA -0.076 4.154 4.340 -0.184 0.000 0.207 85 L C 1.080 177.906 176.870 -0.073 0.000 1.090 85 L CA 2.392 57.166 54.840 -0.110 0.000 0.802 85 L CB 0.091 42.141 42.059 -0.015 0.000 0.947 85 L HN -0.059 8.020 8.230 0.016 0.161 0.453 86 K N -0.104 120.264 120.400 -0.055 0.000 2.076 86 K HA -0.283 3.987 4.320 -0.083 0.000 0.204 86 K C 1.969 178.474 176.600 -0.158 0.000 1.051 86 K CA 3.463 59.694 56.287 -0.094 0.000 0.949 86 K CB -0.040 32.414 32.500 -0.076 0.000 0.726 86 K HN -0.676 7.433 8.250 -0.025 0.126 0.443 87 K N -0.970 119.351 120.400 -0.132 0.000 2.097 87 K HA -0.227 3.979 4.320 -0.190 0.000 0.205 87 K C 1.947 178.473 176.600 -0.124 0.000 1.050 87 K CA 2.887 59.089 56.287 -0.142 0.000 0.938 87 K CB 0.096 32.537 32.500 -0.099 0.000 0.718 87 K HN 0.651 8.708 8.250 -0.096 0.135 0.442 88 A N -1.837 120.916 122.820 -0.111 0.000 1.933 88 A HA -0.185 4.082 4.320 -0.089 0.000 0.218 88 A C 1.836 179.364 177.584 -0.094 0.000 1.175 88 A CA 2.694 54.670 52.037 -0.101 0.000 0.628 88 A CB -0.962 17.966 19.000 -0.120 0.000 0.814 88 A HN -0.466 7.508 8.150 -0.111 0.109 0.444 89 A N -1.602 121.154 122.820 -0.106 0.000 1.940 89 A HA -0.330 3.933 4.320 -0.094 0.000 0.219 89 A C 2.090 179.635 177.584 -0.065 0.000 1.176 89 A CA 3.001 54.982 52.037 -0.093 0.000 0.631 89 A CB -1.038 17.910 19.000 -0.088 0.000 0.814 89 A HN -0.265 7.597 8.150 -0.113 0.220 0.446 90 E N -3.494 116.632 120.200 -0.124 0.000 2.209 90 E HA -0.298 4.081 4.350 0.048 0.000 0.196 90 E C 2.579 179.177 176.600 -0.004 0.000 0.993 90 E CA 2.535 58.894 56.400 -0.070 0.000 0.819 90 E CB -0.363 29.233 29.700 -0.173 0.000 0.745 90 E HN -0.239 7.901 8.360 -0.181 0.112 0.477 91 G N -1.591 107.188 108.800 -0.034 0.000 2.394 91 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.215 91 G HA3 -0.182 3.782 3.960 -0.032 -0.023 0.215 91 G C 0.730 175.629 174.900 -0.002 0.000 1.165 91 G CA 1.300 46.389 45.100 -0.018 0.000 0.784 91 G HN 0.045 8.125 8.290 -0.063 0.173 0.535 92 L N -3.052 118.161 121.223 -0.017 0.000 2.017 92 L HA -0.118 4.226 4.340 0.006 0.000 0.208 92 L C 0.684 177.581 176.870 0.045 0.000 1.073 92 L CA 1.895 56.733 54.840 -0.004 0.000 0.745 92 L CB 0.263 42.288 42.059 -0.057 0.000 0.894 92 L HN -0.940 7.178 8.230 -0.039 0.089 0.432 93 K N -6.197 114.236 120.400 0.054 0.000 3.009 93 K HA -0.063 4.335 4.320 0.130 0.000 0.119 93 K C -0.767 175.937 176.600 0.174 0.000 1.481 93 K CA 0.046 56.419 56.287 0.144 0.000 0.672 93 K CB -1.685 30.956 32.500 0.234 0.000 1.482 93 K HN -0.648 7.614 8.250 0.020 0.000 0.380 94 Y N 1.683 121.959 120.300 -0.041 0.000 2.062 94 Y HA -0.646 3.799 4.550 -0.176 0.000 0.276 94 Y C 0.559 176.507 175.900 0.080 0.000 1.189 94 Y CA 5.435 63.504 58.100 -0.052 0.000 1.130 94 Y CB 0.027 38.457 38.460 -0.051 0.000 0.959 94 Y HN -0.618 7.778 8.280 0.193 0.000 0.499 95 E N -2.630 117.621 120.200 0.085 0.000 2.110 95 E HA -0.452 3.813 4.350 -0.142 0.000 0.193 95 E C 1.997 178.623 176.600 0.045 0.000 0.988 95 E CA 3.569 59.967 56.400 -0.003 0.000 0.804 95 E CB -1.036 28.713 29.700 0.081 0.000 0.745 95 E HN 0.296 8.804 8.360 0.246 0.000 0.458 96 D N -2.255 118.228 120.400 0.138 0.000 2.190 96 D HA -0.232 4.443 4.640 0.058 0.000 0.200 96 D C 0.976 177.346 176.300 0.117 0.000 0.992 96 D CA 2.670 56.751 54.000 0.136 0.000 0.854 96 D CB -0.182 40.742 40.800 0.207 0.000 0.936 96 D HN -0.573 7.814 8.370 0.163 0.081 0.462 97 F N -1.604 118.293 119.950 -0.089 0.000 2.416 97 F HA -0.081 4.408 4.527 -0.063 0.000 0.296 97 F C 1.087 176.807 175.800 -0.133 0.000 1.099 97 F CA 1.518 59.459 58.000 -0.098 0.000 1.427 97 F CB 0.153 39.089 39.000 -0.105 0.000 1.079 97 F HN -0.575 7.884 8.300 0.490 0.135 0.536 98 A N -2.198 120.617 122.820 -0.008 0.000 2.067 98 A HA -0.124 4.145 4.320 -0.086 0.000 0.219 98 A C -0.214 177.339 177.584 -0.050 0.000 1.158 98 A CA 1.407 53.394 52.037 -0.085 0.000 0.661 98 A CB 0.292 19.191 19.000 -0.170 0.000 0.801 98 A HN -0.574 7.425 8.150 -0.017 0.140 0.452 99 K N 0.000 120.376 120.400 -0.040 0.000 2.780 99 K HA 0.000 4.298 4.320 -0.036 0.000 0.191 99 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 99 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 99 K HN 0.000 8.087 8.250 -0.027 0.146 0.543