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_B 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 4.465 4.480 -0.026 0.000 0.227 1 M C 0.000 176.279 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 N N -3.023 115.647 118.700 -0.050 0.000 3.405 2 N HA 0.012 4.723 4.740 -0.048 0.000 0.292 2 N C -1.294 174.170 175.510 -0.077 0.000 1.456 2 N CA -0.611 52.409 53.050 -0.049 0.000 0.861 2 N CB 0.927 39.401 38.487 -0.022 0.000 1.643 2 N HN -0.166 8.269 8.380 -0.059 -0.090 0.474 3 K N -1.996 118.368 120.400 -0.060 0.000 2.366 3 K HA -0.345 3.893 4.320 -0.137 0.000 0.202 3 K C 0.667 177.233 176.600 -0.056 0.000 1.045 3 K CA 3.685 59.931 56.287 -0.068 0.000 0.934 3 K CB -0.308 32.191 32.500 -0.003 0.000 0.746 3 K HN 0.377 8.610 8.250 -0.029 0.000 0.470 4 T N 0.117 114.646 114.554 -0.042 0.000 3.111 4 T HA -0.004 4.329 4.350 -0.028 0.000 0.236 4 T C 1.087 175.763 174.700 -0.039 0.000 0.984 4 T CA 3.554 65.635 62.100 -0.031 0.000 1.195 4 T CB 0.655 69.513 68.868 -0.017 0.000 0.929 4 T HN 0.025 8.521 8.240 -0.038 -0.279 0.431 5 E N 3.008 123.185 120.200 -0.038 0.000 2.070 5 E HA -0.379 3.953 4.350 -0.029 0.000 0.197 5 E C 2.467 179.036 176.600 -0.052 0.000 1.004 5 E CA 3.666 60.044 56.400 -0.037 0.000 0.805 5 E CB -0.012 29.668 29.700 -0.033 0.000 0.744 5 E HN 0.259 9.111 8.360 -0.033 -0.513 0.451 6 L N -3.376 117.800 121.223 -0.078 0.000 2.127 6 L HA -0.270 4.015 4.340 -0.091 0.000 0.211 6 L C 2.031 178.849 176.870 -0.086 0.000 1.089 6 L CA 3.170 57.947 54.840 -0.105 0.000 0.757 6 L CB -0.198 41.752 42.059 -0.182 0.000 0.899 6 L HN 0.364 8.490 8.230 -0.083 0.055 0.434 7 I N -3.918 116.609 120.570 -0.071 0.000 2.226 7 I HA -0.421 3.718 4.170 -0.051 0.000 0.245 7 I C 0.994 177.091 176.117 -0.034 0.000 1.100 7 I CA 3.463 64.734 61.300 -0.048 0.000 1.374 7 I CB -0.533 37.447 38.000 -0.033 0.000 1.057 7 I HN 0.046 8.061 8.210 -0.070 0.152 0.413 8 K N 0.865 121.245 120.400 -0.032 0.000 2.155 8 K HA -0.276 4.033 4.320 -0.018 0.000 0.203 8 K C 2.019 178.604 176.600 -0.025 0.000 1.052 8 K CA 2.857 59.130 56.287 -0.024 0.000 0.948 8 K CB -0.546 31.941 32.500 -0.021 0.000 0.728 8 K HN -0.410 7.722 8.250 -0.036 0.097 0.448 9 A N 0.050 122.849 122.820 -0.034 0.000 1.940 9 A HA -0.232 4.216 4.320 -0.027 -0.144 0.219 9 A C 2.300 179.869 177.584 -0.024 0.000 1.176 9 A CA 2.931 54.948 52.037 -0.033 0.000 0.631 9 A CB -0.567 18.404 19.000 -0.048 0.000 0.814 9 A HN 0.038 8.026 8.150 -0.043 0.136 0.446 10 I N -1.918 118.637 120.570 -0.026 0.000 2.867 10 I HA 0.049 4.214 4.170 -0.008 0.000 0.265 10 I C 1.435 177.546 176.117 -0.009 0.000 1.162 10 I CA 0.380 61.672 61.300 -0.014 0.000 1.471 10 I CB 0.177 38.168 38.000 -0.015 0.000 1.123 10 I HN -0.174 7.912 8.210 -0.035 0.104 0.440 11 A N -1.072 121.741 122.820 -0.013 0.000 2.172 11 A HA -0.222 4.134 4.320 -0.005 -0.039 0.216 11 A C 0.940 178.519 177.584 -0.007 0.000 1.154 11 A CA 2.922 54.954 52.037 -0.008 0.000 0.701 11 A CB -0.601 18.393 19.000 -0.011 0.000 0.789 11 A HN 0.595 8.534 8.150 -0.019 0.200 0.465 12 Q N -4.501 115.293 119.800 -0.009 0.000 2.511 12 Q HA -0.049 4.287 4.340 -0.006 0.000 0.236 12 Q C 1.205 177.202 176.000 -0.005 0.000 0.893 12 Q CA 0.981 56.780 55.803 -0.007 0.000 0.947 12 Q CB 0.930 29.662 28.738 -0.010 0.000 1.110 12 Q HN -0.235 7.856 8.270 -0.012 0.173 0.591 13 D N 1.551 121.947 120.400 -0.005 0.000 2.224 13 D HA -0.069 4.570 4.640 -0.001 0.000 0.205 13 D C 0.702 177.003 176.300 0.002 0.000 0.965 13 D CA 2.689 56.688 54.000 -0.001 0.000 0.852 13 D CB 0.600 41.399 40.800 -0.001 0.000 0.947 13 D HN 0.155 8.401 8.370 -0.008 0.119 0.494 14 T N -3.589 110.965 114.554 0.001 0.000 3.556 14 T HA 0.208 4.561 4.350 0.005 0.000 0.204 14 T C 1.019 175.720 174.700 0.002 0.000 0.896 14 T CA -0.060 62.042 62.100 0.004 0.000 1.380 14 T CB 1.309 70.180 68.868 0.005 0.000 1.584 14 T HN -0.184 7.908 8.240 -0.002 0.147 0.411 15 G N 1.621 110.422 108.800 0.001 0.000 2.347 15 G HA2 -0.400 3.576 3.960 -0.001 0.000 0.247 15 G HA3 -0.400 3.566 3.960 -0.001 -0.007 0.247 15 G C 0.863 175.764 174.900 0.002 0.000 1.037 15 G CA 1.708 46.808 45.100 -0.000 0.000 0.622 15 G HN 0.048 8.256 8.290 0.000 0.083 0.521 16 L N -1.742 119.483 121.223 0.003 0.000 2.239 16 L HA -0.379 3.963 4.340 0.004 0.000 0.242 16 L C 1.614 178.486 176.870 0.004 0.000 1.130 16 L CA 2.745 57.588 54.840 0.004 0.000 0.852 16 L CB -0.859 41.204 42.059 0.006 0.000 0.959 16 L HN -0.014 8.074 8.230 0.003 0.144 0.447 17 T N -5.029 109.528 114.554 0.004 0.000 3.192 17 T HA 0.077 4.429 4.350 0.003 0.000 0.295 17 T C -1.142 173.560 174.700 0.004 0.000 0.947 17 T CA -0.289 61.813 62.100 0.004 0.000 0.916 17 T CB 0.257 69.128 68.868 0.005 0.000 1.169 17 T HN -0.436 7.816 8.240 0.005 -0.009 0.540 18 Q N -1.940 117.862 119.800 0.003 0.000 2.480 18 Q HA -0.450 3.890 4.340 0.001 0.000 0.265 18 Q C -0.272 175.730 176.000 0.005 0.000 1.072 18 Q CA 0.848 56.652 55.803 0.002 0.000 1.018 18 Q CB -1.454 27.284 28.738 0.001 0.000 1.433 18 Q HN -0.474 7.695 8.270 0.003 0.103 0.513 19 V N -1.499 118.419 119.914 0.007 0.000 2.412 19 V HA -0.411 3.715 4.120 0.010 0.000 0.222 19 V C -1.040 175.060 176.094 0.011 0.000 0.952 19 V CA 2.842 65.148 62.300 0.010 0.000 1.098 19 V CB -0.105 31.726 31.823 0.013 0.000 0.856 19 V HN -0.202 7.956 8.190 0.007 0.036 0.519 20 S N -2.832 112.877 115.700 0.014 0.000 2.952 20 S HA 0.272 4.749 4.470 0.013 0.000 0.251 20 S C 1.535 176.143 174.600 0.013 0.000 1.021 20 S CA -1.003 57.206 58.200 0.015 0.000 1.067 20 S CB -0.407 62.806 63.200 0.022 0.000 1.002 20 S HN -0.256 8.063 8.310 0.015 0.000 0.574 21 V N 0.791 120.709 119.914 0.007 0.000 2.319 21 V HA -0.520 3.596 4.120 -0.006 0.000 0.264 21 V C 0.949 177.039 176.094 -0.006 0.000 1.107 21 V CA 3.274 65.571 62.300 -0.004 0.000 1.101 21 V CB -0.663 31.155 31.823 -0.008 0.000 0.704 21 V HN -0.692 7.339 8.190 0.006 0.163 0.454 22 S N -1.901 113.800 115.700 0.001 0.000 2.406 22 S HA -0.141 4.327 4.470 -0.004 0.000 0.224 22 S C 1.554 176.164 174.600 0.016 0.000 1.030 22 S CA 3.174 61.376 58.200 0.003 0.000 0.958 22 S CB 0.192 63.394 63.200 0.004 0.000 0.811 22 S HN 0.147 8.426 8.310 0.003 0.032 0.489 23 K N 1.877 122.289 120.400 0.021 0.000 2.166 23 K HA -0.087 4.253 4.320 0.032 0.000 0.201 23 K C 1.988 178.616 176.600 0.047 0.000 1.052 23 K CA 2.770 59.076 56.287 0.031 0.000 0.969 23 K CB 0.187 32.702 32.500 0.025 0.000 0.761 23 K HN 0.383 8.503 8.250 0.017 0.139 0.459 24 M N -1.116 118.512 119.600 0.047 0.000 2.175 24 M HA -0.237 4.290 4.480 0.078 0.000 0.264 24 M C 2.014 178.385 176.300 0.118 0.000 1.063 24 M CA 3.596 58.941 55.300 0.075 0.000 1.119 24 M CB -0.119 32.518 32.600 0.062 0.000 1.377 24 M HN 0.417 8.553 8.290 0.033 0.174 0.415 25 L N -1.278 119.984 121.223 0.066 0.000 2.109 25 L HA -0.296 4.090 4.340 0.077 0.000 0.207 25 L C 1.749 178.705 176.870 0.143 0.000 1.086 25 L CA 2.405 57.276 54.840 0.053 0.000 0.760 25 L CB -0.509 41.505 42.059 -0.076 0.000 0.910 25 L HN -0.601 7.647 8.230 0.030 0.000 0.437 26 A N -1.758 121.118 122.820 0.093 0.000 1.933 26 A HA -0.331 4.045 4.320 0.093 0.000 0.218 26 A C 2.068 179.721 177.584 0.114 0.000 1.175 26 A CA 3.175 55.267 52.037 0.092 0.000 0.628 26 A CB -0.995 18.038 19.000 0.055 0.000 0.814 26 A HN -0.372 7.737 8.150 0.063 0.079 0.444 27 S N -1.833 113.937 115.700 0.116 0.000 2.446 27 S HA -0.230 4.279 4.470 0.065 0.000 0.225 27 S C 1.558 176.236 174.600 0.130 0.000 1.016 27 S CA 2.630 60.887 58.200 0.095 0.000 0.943 27 S CB 0.566 63.810 63.200 0.074 0.000 0.786 27 S HN 0.097 8.267 8.310 0.109 0.205 0.508 28 F N 4.551 124.510 119.950 0.015 0.000 2.095 28 F HA -0.482 4.055 4.527 0.016 0.000 0.298 28 F C 1.130 176.941 175.800 0.018 0.000 1.104 28 F CA 3.817 61.828 58.000 0.018 0.000 1.232 28 F CB -0.082 38.933 39.000 0.025 0.000 0.987 28 F HN 0.473 8.714 8.300 0.318 0.249 0.475 29 E N -0.993 119.363 120.200 0.261 0.000 2.150 29 E HA -0.400 3.878 4.350 -0.120 0.000 0.193 29 E C 2.277 178.859 176.600 -0.030 0.000 0.985 29 E CA 3.205 59.642 56.400 0.060 0.000 0.814 29 E CB -0.435 29.381 29.700 0.193 0.000 0.752 29 E HN -0.325 8.311 8.360 0.461 0.000 0.466 30 K N -1.826 118.583 120.400 0.016 0.000 2.280 30 K HA -0.237 4.081 4.320 -0.005 0.000 0.202 30 K C 1.375 177.947 176.600 -0.047 0.000 1.047 30 K CA 2.751 59.035 56.287 -0.006 0.000 0.942 30 K CB 0.017 32.529 32.500 0.020 0.000 0.739 30 K HN -0.624 7.570 8.250 0.074 0.100 0.457 31 I N -8.110 112.404 120.570 -0.093 0.000 3.526 31 I HA 0.105 4.227 4.170 -0.081 0.000 0.294 31 I C 1.621 177.619 176.117 -0.199 0.000 1.229 31 I CA 1.162 62.390 61.300 -0.120 0.000 1.408 31 I CB 0.638 38.581 38.000 -0.096 0.000 1.127 31 I HN -0.139 7.752 8.210 -0.102 0.257 0.439 32 I N 2.694 123.062 120.570 -0.336 0.000 2.141 32 I HA -0.394 3.569 4.170 -0.345 0.000 0.236 32 I C 1.906 177.907 176.117 -0.193 0.000 1.071 32 I CA 4.430 65.505 61.300 -0.374 0.000 1.345 32 I CB -1.164 36.444 38.000 -0.655 0.000 1.066 32 I HN 0.946 8.716 8.210 -0.379 0.213 0.406 33 T N 0.988 115.455 114.554 -0.145 0.000 2.821 33 T HA -0.313 3.998 4.350 -0.065 0.000 0.267 33 T C 2.269 176.932 174.700 -0.062 0.000 1.046 33 T CA 4.862 66.918 62.100 -0.074 0.000 1.139 33 T CB -0.134 68.710 68.868 -0.039 0.000 0.871 33 T HN 0.010 8.046 8.240 -0.164 0.106 0.454 34 E N -0.454 119.707 120.200 -0.066 0.000 2.112 34 E HA -0.123 4.206 4.350 -0.035 0.000 0.190 34 E C 1.752 178.320 176.600 -0.054 0.000 0.979 34 E CA 2.374 58.745 56.400 -0.048 0.000 0.814 34 E CB -0.341 29.334 29.700 -0.040 0.000 0.762 34 E HN -0.612 7.603 8.360 -0.080 0.097 0.460 35 T N 3.093 117.602 114.554 -0.075 0.000 2.674 35 T HA -0.343 3.975 4.350 -0.054 0.000 0.265 35 T C 1.705 176.371 174.700 -0.056 0.000 1.039 35 T CA 4.980 67.040 62.100 -0.067 0.000 1.150 35 T CB -0.080 68.735 68.868 -0.088 0.000 0.864 35 T HN 0.111 8.139 8.240 -0.099 0.152 0.427 36 V N 1.090 120.967 119.914 -0.062 0.000 2.380 36 V HA -0.457 3.636 4.120 -0.045 0.000 0.251 36 V C 0.984 177.057 176.094 -0.035 0.000 1.063 36 V CA 3.892 66.163 62.300 -0.047 0.000 1.055 36 V CB 0.089 31.884 31.823 -0.047 0.000 0.657 36 V HN -0.623 7.520 8.190 -0.078 0.000 0.455 37 A N -3.967 118.832 122.820 -0.035 0.000 2.238 37 A HA -0.079 4.228 4.320 -0.022 0.000 0.208 37 A C 0.506 178.075 177.584 -0.024 0.000 1.177 37 A CA 1.599 53.620 52.037 -0.026 0.000 0.804 37 A CB -0.425 18.561 19.000 -0.023 0.000 0.823 37 A HN -0.593 7.440 8.150 -0.042 0.092 0.482 38 K N -1.798 118.584 120.400 -0.029 0.000 2.348 38 K HA 0.078 4.385 4.320 -0.021 0.000 0.194 38 K C 0.205 176.791 176.600 -0.024 0.000 1.052 38 K CA -1.070 55.202 56.287 -0.025 0.000 1.004 38 K CB 1.142 33.624 32.500 -0.029 0.000 0.873 38 K HN 0.127 8.168 8.250 -0.035 0.188 0.523 39 G N -0.601 108.183 108.800 -0.027 0.000 2.327 39 G HA2 -0.288 3.657 3.960 -0.024 0.000 0.159 39 G HA3 -0.288 3.659 3.960 -0.021 0.000 0.159 39 G C -1.374 173.510 174.900 -0.027 0.000 1.056 39 G CA -0.241 44.845 45.100 -0.024 0.000 0.751 39 G HN 0.113 8.188 8.290 -0.031 0.197 0.488 40 D N 0.165 120.544 120.400 -0.034 0.000 2.879 40 D HA 0.190 4.811 4.640 -0.032 0.000 0.236 40 D C -0.819 175.454 176.300 -0.044 0.000 1.171 40 D CA -0.757 53.220 54.000 -0.037 0.000 0.868 40 D CB 3.554 44.330 40.800 -0.040 0.000 1.598 40 D HN -0.471 7.876 8.370 -0.038 0.000 0.497 41 K N 3.196 123.571 120.400 -0.042 0.000 2.180 41 K HA 0.086 4.465 4.320 -0.048 -0.088 0.250 41 K C -0.313 176.251 176.600 -0.059 0.000 1.135 41 K CA -0.683 55.576 56.287 -0.048 0.000 1.037 41 K CB -1.137 31.339 32.500 -0.039 0.000 1.624 41 K HN 0.238 8.466 8.250 -0.037 0.000 0.382 42 V N 3.888 123.759 119.914 -0.072 0.000 2.872 42 V HA -0.273 3.801 4.120 -0.077 0.000 0.307 42 V C -1.227 174.808 176.094 -0.098 0.000 1.072 42 V CA 0.833 63.081 62.300 -0.087 0.000 1.148 42 V CB 1.010 32.767 31.823 -0.111 0.000 0.954 42 V HN -0.362 7.784 8.190 -0.074 0.000 0.490 43 Q N 4.228 123.961 119.800 -0.111 0.000 2.294 43 Q HA 0.253 4.658 4.340 -0.157 -0.159 0.264 43 Q C -1.192 174.679 176.000 -0.216 0.000 0.992 43 Q CA -1.546 54.169 55.803 -0.148 0.000 0.747 43 Q CB 2.554 31.227 28.738 -0.108 0.000 1.262 43 Q HN -0.130 8.082 8.270 -0.097 0.000 0.452 44 L N 9.182 130.177 121.223 -0.381 0.000 2.283 44 L HA 0.274 4.411 4.340 -0.338 0.000 0.287 44 L C 0.471 176.952 176.870 -0.650 0.000 1.073 44 L CA -0.496 53.976 54.840 -0.613 0.000 0.822 44 L CB -1.067 40.253 42.059 -1.231 0.000 1.186 44 L HN 0.953 8.826 8.230 -0.391 0.122 0.436 45 T N 6.416 120.794 114.554 -0.292 0.000 12.282 45 T HA -0.380 3.927 4.350 -0.071 0.000 0.404 45 T C -0.020 174.597 174.700 -0.137 0.000 1.460 45 T CA 2.548 64.568 62.100 -0.133 0.000 2.303 45 T CB -0.506 68.366 68.868 0.006 0.000 2.746 45 T HN 0.312 8.436 8.240 -0.194 0.000 0.738 46 G N -1.591 107.141 108.800 -0.114 0.000 4.765 46 G HA2 0.143 4.056 3.960 -0.078 0.000 0.276 46 G HA3 0.143 4.113 3.960 0.016 0.000 0.276 46 G C -1.399 173.522 174.900 0.035 0.000 0.986 46 G CA -0.238 44.838 45.100 -0.041 0.000 0.755 46 G HN -0.217 8.031 8.290 -0.070 0.000 0.391 47 F N -1.178 118.781 119.950 0.016 0.000 2.667 47 F HA 0.419 5.020 4.527 0.010 -0.068 0.288 47 F C -2.296 173.516 175.800 0.021 0.000 1.086 47 F CA -1.579 56.431 58.000 0.017 0.000 1.297 47 F CB 2.039 41.051 39.000 0.021 0.000 1.059 47 F HN 0.043 7.993 8.300 -0.583 0.000 0.624 48 L N 1.006 121.993 121.223 -0.394 0.000 2.356 48 L HA 0.288 4.871 4.340 0.088 -0.190 0.264 48 L C -1.195 175.572 176.870 -0.171 0.000 1.029 48 L CA -0.827 53.946 54.840 -0.111 0.000 0.897 48 L CB -0.140 41.889 42.059 -0.049 0.000 1.256 48 L HN -0.799 6.677 8.230 -1.257 0.000 0.444 49 N N 5.867 124.517 118.700 -0.083 0.000 3.193 49 N HA -0.017 4.659 4.740 -0.106 0.000 0.312 49 N C -1.073 174.401 175.510 -0.060 0.000 1.261 49 N CA -0.245 52.758 53.050 -0.078 0.000 1.208 49 N CB -0.432 38.029 38.487 -0.044 0.000 1.471 49 N HN -0.322 8.039 8.380 -0.031 0.000 0.548 50 I N 2.016 122.541 120.570 -0.074 0.000 2.752 50 I HA -0.310 3.833 4.170 -0.046 0.000 0.286 50 I C -1.457 174.625 176.117 -0.058 0.000 1.180 50 I CA 1.204 62.466 61.300 -0.063 0.000 1.404 50 I CB -1.417 36.528 38.000 -0.091 0.000 1.389 50 I HN -0.230 7.851 8.210 -0.101 0.068 0.549 51 K N 3.535 123.909 120.400 -0.043 0.000 2.579 51 K HA 0.415 4.710 4.320 -0.042 0.000 0.257 51 K C -2.901 173.682 176.600 -0.028 0.000 0.950 51 K CA -2.649 53.615 56.287 -0.038 0.000 0.862 51 K CB 1.934 34.413 32.500 -0.035 0.000 1.317 51 K HN -0.506 7.723 8.250 -0.036 0.000 0.436 52 P HA 0.126 4.714 4.420 -0.019 -0.180 0.279 52 P C -1.767 175.523 177.300 -0.017 0.000 1.239 52 P CA -0.663 62.424 63.100 -0.021 0.000 0.789 52 P CB 0.724 32.411 31.700 -0.022 0.000 0.933 53 V N -4.516 115.390 119.914 -0.013 0.000 2.697 53 V HA 0.182 4.295 4.120 -0.011 0.000 0.300 53 V C -2.170 173.920 176.094 -0.008 0.000 1.115 53 V CA -2.879 59.415 62.300 -0.010 0.000 0.912 53 V CB 3.222 35.039 31.823 -0.009 0.000 1.024 53 V HN -0.263 7.832 8.190 -0.012 0.088 0.431 54 A N 6.528 129.344 122.820 -0.007 0.000 2.483 54 A HA -0.071 4.565 4.320 -0.005 -0.319 0.238 54 A C -0.386 177.196 177.584 -0.003 0.000 1.070 54 A CA 1.219 53.252 52.037 -0.005 0.000 0.770 54 A CB 0.530 19.527 19.000 -0.005 0.000 1.008 54 A HN 0.136 8.281 8.150 -0.008 0.000 0.497 55 R N 0.259 120.758 120.500 -0.002 0.000 2.471 55 R HA 0.049 4.389 4.340 -0.000 0.000 0.367 55 R C -1.966 174.335 176.300 0.002 0.000 0.799 55 R CA 0.122 56.222 56.100 0.000 0.000 1.055 55 R CB 1.485 31.785 30.300 0.000 0.000 1.704 55 R HN 0.213 8.482 8.270 -0.001 0.000 0.531 56 Q N -2.946 116.855 119.800 0.002 0.000 2.617 56 Q HA 0.116 4.458 4.340 0.005 0.000 0.270 56 Q C -2.312 173.689 176.000 0.002 0.000 0.967 56 Q CA 0.557 56.362 55.803 0.004 0.000 0.887 56 Q CB 4.539 33.281 28.738 0.006 0.000 1.516 56 Q HN -0.634 7.656 8.270 0.000 -0.020 0.395 57 A N 1.328 124.149 122.820 0.003 0.000 2.446 57 A HA 0.190 4.511 4.320 0.001 0.000 0.218 57 A C -1.905 175.679 177.584 0.000 0.000 1.200 57 A CA 0.860 52.898 52.037 0.001 0.000 1.259 57 A CB 0.665 19.664 19.000 -0.001 0.000 1.136 57 A HN 0.515 8.667 8.150 0.004 0.000 0.450 58 R N -1.319 119.183 120.500 0.003 0.000 2.687 58 R HA 0.157 4.496 4.340 -0.001 0.000 0.265 58 R C -2.113 174.194 176.300 0.012 0.000 1.048 58 R CA -0.437 55.664 56.100 0.002 0.000 0.884 58 R CB 2.194 32.493 30.300 -0.002 0.000 1.258 58 R HN -0.111 8.163 8.270 0.006 0.000 0.469 59 K N -0.183 120.227 120.400 0.016 0.000 3.361 59 K HA 0.178 4.728 4.320 0.043 -0.204 0.150 59 K C -1.748 174.887 176.600 0.058 0.000 0.968 59 K CA -0.408 55.903 56.287 0.039 0.000 0.987 59 K CB 0.599 33.123 32.500 0.040 0.000 0.646 59 K HN 0.390 8.642 8.250 0.005 0.000 0.392 60 G N 0.563 109.370 108.800 0.012 0.000 2.504 60 G HA2 0.239 4.208 3.960 0.015 0.000 0.326 60 G HA3 0.239 4.124 3.960 -0.124 0.000 0.326 60 G C -1.078 173.757 174.900 -0.109 0.000 1.073 60 G CA -1.062 44.004 45.100 -0.056 0.000 1.030 60 G HN -0.436 7.850 8.290 -0.006 0.000 0.448 61 F N 3.585 123.535 119.950 -0.000 0.000 2.628 61 F HA -0.342 4.382 4.527 -0.000 -0.197 0.346 61 F C -0.585 175.215 175.800 -0.000 0.000 1.188 61 F CA -0.563 57.437 58.000 -0.000 0.000 1.376 61 F CB 0.226 39.226 39.000 -0.000 0.000 1.104 61 F HN -0.403 8.163 8.300 0.444 0.000 0.616 62 N N 0.933 119.667 118.700 0.057 0.000 2.221 62 N HA -0.090 4.586 4.740 -0.106 0.000 0.239 62 N C -0.708 174.750 175.510 -0.087 0.000 1.328 62 N CA -0.073 52.955 53.050 -0.035 0.000 0.878 62 N CB -0.580 37.947 38.487 0.067 0.000 1.083 62 N HN -0.347 8.150 8.380 0.196 0.000 0.471 63 P HA 0.111 4.489 4.420 -0.069 0.000 0.231 63 P C -1.798 175.617 177.300 0.191 0.000 1.756 63 P CA 0.885 63.997 63.100 0.020 0.000 0.990 63 P CB -1.741 29.960 31.700 0.003 0.000 1.973 64 Q N 0.275 120.355 119.800 0.467 0.000 1.749 64 Q HA 0.139 4.598 4.340 0.199 0.000 0.148 64 Q C -0.759 175.387 176.000 0.244 0.000 0.429 64 Q CA 0.771 56.774 55.803 0.334 0.000 0.698 64 Q CB 2.537 31.413 28.738 0.229 0.000 0.863 64 Q HN 0.482 9.102 8.270 0.709 0.075 0.272 65 T N -8.033 106.330 114.554 -0.319 0.000 3.408 65 T HA -0.034 3.467 4.350 -1.415 0.000 0.274 65 T C -1.326 172.673 174.700 -1.169 0.000 0.839 65 T CA 0.757 62.252 62.100 -1.008 0.000 0.881 65 T CB 0.766 69.427 68.868 -0.346 0.000 1.210 65 T HN -0.427 7.741 8.240 -0.121 0.000 0.644 66 Q N -0.652 118.797 119.800 -0.584 0.000 2.057 66 Q HA 0.146 4.255 4.340 -0.385 0.000 0.216 66 Q C -0.569 175.386 176.000 -0.076 0.000 0.788 66 Q CA 0.037 55.651 55.803 -0.316 0.000 1.053 66 Q CB 0.461 29.085 28.738 -0.190 0.000 1.210 66 Q HN -0.037 8.031 8.270 -0.336 0.000 0.455 67 E N 2.666 122.904 120.200 0.064 0.000 2.422 67 E HA 0.043 4.437 4.350 0.074 0.000 0.267 67 E C -1.011 175.715 176.600 0.210 0.000 1.466 67 E CA -1.940 54.544 56.400 0.141 0.000 1.767 67 E CB -1.143 28.655 29.700 0.162 0.000 1.471 67 E HN 0.062 8.470 8.360 0.081 0.000 0.446 68 A N 0.885 123.825 122.820 0.199 0.000 2.583 68 A HA -0.206 4.395 4.320 0.278 -0.115 0.231 68 A C -0.942 176.705 177.584 0.105 0.000 1.065 68 A CA 1.211 53.362 52.037 0.189 0.000 0.760 68 A CB 0.372 19.446 19.000 0.124 0.000 1.001 68 A HN -0.293 7.828 8.150 0.126 0.104 0.509 69 L N -0.288 120.981 121.223 0.077 0.000 2.225 69 L HA 0.571 4.936 4.340 0.041 0.000 0.257 69 L C -0.654 176.234 176.870 0.030 0.000 1.101 69 L CA -0.649 54.216 54.840 0.042 0.000 1.073 69 L CB 3.209 45.284 42.059 0.026 0.000 1.627 69 L HN 0.070 8.349 8.230 0.082 0.000 0.518 70 E N -3.351 116.860 120.200 0.018 0.000 2.430 70 E HA 0.068 4.517 4.350 0.011 -0.092 0.291 70 E C -1.591 175.013 176.600 0.007 0.000 1.100 70 E CA 0.084 56.491 56.400 0.013 0.000 0.610 70 E CB -0.379 29.331 29.700 0.016 0.000 1.222 70 E HN 0.093 8.462 8.360 0.015 0.000 0.407 71 I N -2.025 118.546 120.570 0.003 0.000 2.442 71 I HA 0.389 4.560 4.170 0.002 0.000 0.279 71 I C -1.333 174.783 176.117 -0.001 0.000 1.081 71 I CA -1.458 59.843 61.300 0.001 0.000 1.197 71 I CB -0.885 37.115 38.000 -0.001 0.000 1.394 71 I HN 0.002 8.212 8.210 0.001 0.000 0.488 72 A N 5.196 128.016 122.820 -0.000 0.000 1.338 72 A HA -0.023 4.296 4.320 -0.002 0.000 0.355 72 A C -3.157 174.426 177.584 -0.001 0.000 0.351 72 A CA -0.579 51.457 52.037 -0.001 0.000 0.387 72 A CB 0.013 19.011 19.000 -0.003 0.000 1.868 72 A HN -0.215 7.936 8.150 0.001 0.000 0.382 73 P HA 0.252 4.724 4.420 0.000 -0.052 0.303 73 P C -2.289 175.009 177.300 -0.002 0.000 1.350 73 P CA -0.739 62.361 63.100 -0.001 0.000 0.880 73 P CB 1.693 33.392 31.700 -0.001 0.000 1.018 74 S N 2.909 118.608 115.700 -0.002 0.000 2.621 74 S HA 0.175 4.643 4.470 -0.004 0.000 0.302 74 S C -0.090 174.508 174.600 -0.004 0.000 1.093 74 S CA -1.637 56.561 58.200 -0.003 0.000 1.017 74 S CB 2.539 65.737 63.200 -0.003 0.000 1.077 74 S HN 0.525 8.783 8.310 -0.001 0.051 0.517 75 V N 2.121 122.032 119.914 -0.006 0.000 3.025 75 V HA -0.396 3.786 4.120 -0.009 -0.067 0.254 75 V C 0.075 176.165 176.094 -0.007 0.000 1.718 75 V CA 2.088 64.383 62.300 -0.008 0.000 1.602 75 V CB 0.262 32.079 31.823 -0.009 0.000 0.914 75 V HN 0.403 8.589 8.190 -0.006 0.000 0.528 76 G N 5.548 114.343 108.800 -0.008 0.000 3.137 76 G HA2 0.385 4.342 3.960 -0.004 0.000 0.196 76 G HA3 0.385 4.428 3.960 -0.004 -0.086 0.196 76 G C -2.045 172.850 174.900 -0.008 0.000 1.135 76 G CA -0.114 44.983 45.100 -0.006 0.000 0.803 76 G HN -0.169 8.178 8.290 -0.010 -0.063 0.619 77 V N -0.534 119.376 119.914 -0.006 0.000 2.558 77 V HA 0.157 4.270 4.120 -0.013 0.000 0.261 77 V C -0.752 175.339 176.094 -0.005 0.000 0.958 77 V CA -0.795 61.500 62.300 -0.007 0.000 0.852 77 V CB -0.090 31.731 31.823 -0.003 0.000 1.067 77 V HN 0.050 8.238 8.190 -0.004 0.000 0.468 78 S N 4.562 120.257 115.700 -0.009 0.000 2.359 78 S HA -0.194 4.274 4.470 -0.004 0.000 0.224 78 S C 0.850 175.447 174.600 -0.005 0.000 1.035 78 S CA 3.453 61.649 58.200 -0.007 0.000 1.018 78 S CB 0.218 63.411 63.200 -0.012 0.000 0.876 78 S HN 0.179 8.482 8.310 -0.012 0.000 0.448 79 V N -0.437 119.472 119.914 -0.009 0.000 3.702 79 V HA -0.258 3.906 4.120 -0.010 -0.050 0.300 79 V C -1.721 174.381 176.094 0.013 0.000 1.142 79 V CA 2.132 64.430 62.300 -0.004 0.000 1.252 79 V CB 0.841 32.657 31.823 -0.011 0.000 1.086 79 V HN -0.845 7.337 8.190 -0.014 0.000 0.496 80 K N -1.080 119.338 120.400 0.028 0.000 3.073 80 K HA 0.191 4.541 4.320 0.050 0.000 0.300 80 K C -2.959 173.691 176.600 0.084 0.000 1.082 80 K CA -2.209 54.107 56.287 0.048 0.000 0.803 80 K CB 0.125 32.644 32.500 0.031 0.000 1.488 80 K HN -0.062 8.203 8.250 0.025 0.000 0.372 81 P HA 0.207 4.906 4.420 0.231 -0.140 0.276 81 P C -0.481 176.887 177.300 0.114 0.000 1.230 81 P CA -0.359 62.824 63.100 0.138 0.000 0.776 81 P CB 0.365 32.115 31.700 0.084 0.000 0.888 82 G N 0.663 109.562 108.800 0.165 0.000 2.702 82 G HA2 0.392 4.393 3.960 0.070 0.000 0.254 82 G HA3 0.392 4.645 3.960 0.119 -0.222 0.254 82 G C -0.080 174.875 174.900 0.092 0.000 1.380 82 G CA -1.239 43.928 45.100 0.111 0.000 1.042 82 G HN -0.378 7.985 8.290 0.278 0.094 0.557 83 E N -2.217 118.024 120.200 0.068 0.000 2.447 83 E HA 0.008 4.370 4.350 0.020 0.000 0.195 83 E C 1.640 178.272 176.600 0.053 0.000 1.028 83 E CA 1.824 58.247 56.400 0.038 0.000 0.876 83 E CB -0.029 29.682 29.700 0.019 0.000 0.885 83 E HN 0.210 8.608 8.360 0.064 0.000 0.500 84 S N 1.043 116.807 115.700 0.107 0.000 2.387 84 S HA -0.251 4.272 4.470 0.088 0.000 0.230 84 S C 1.728 176.367 174.600 0.066 0.000 1.035 84 S CA 3.852 62.127 58.200 0.125 0.000 1.014 84 S CB -0.070 63.289 63.200 0.265 0.000 0.836 84 S HN -0.338 8.008 8.310 0.136 0.046 0.466 85 L N -2.491 118.751 121.223 0.031 0.000 2.249 85 L HA -0.076 4.211 4.340 -0.089 0.000 0.207 85 L C 1.545 178.397 176.870 -0.030 0.000 1.090 85 L CA 2.481 57.283 54.840 -0.064 0.000 0.802 85 L CB -0.369 41.601 42.059 -0.149 0.000 0.947 85 L HN -0.486 7.781 8.230 0.085 0.014 0.453 86 K N 0.222 120.611 120.400 -0.017 0.000 2.148 86 K HA -0.350 3.945 4.320 -0.041 0.000 0.204 86 K C 2.119 178.685 176.600 -0.056 0.000 1.050 86 K CA 3.606 59.868 56.287 -0.041 0.000 0.942 86 K CB -0.224 32.250 32.500 -0.043 0.000 0.724 86 K HN -0.413 7.754 8.250 0.002 0.084 0.446 87 K N -0.691 119.690 120.400 -0.031 0.000 2.103 87 K HA -0.218 4.069 4.320 -0.055 0.000 0.204 87 K C 1.906 178.497 176.600 -0.015 0.000 1.052 87 K CA 2.411 58.680 56.287 -0.030 0.000 0.945 87 K CB -0.350 32.146 32.500 -0.006 0.000 0.722 87 K HN 0.470 8.586 8.250 -0.011 0.128 0.443 88 A N -2.031 120.786 122.820 -0.005 0.000 1.969 88 A HA -0.276 4.048 4.320 0.007 0.000 0.218 88 A C 1.386 178.980 177.584 0.015 0.000 1.169 88 A CA 2.715 54.753 52.037 0.002 0.000 0.635 88 A CB -0.655 18.339 19.000 -0.010 0.000 0.810 88 A HN -0.588 7.477 8.150 -0.005 0.082 0.445 89 A N -1.637 121.193 122.820 0.017 0.000 1.872 89 A HA -0.250 4.132 4.320 0.104 0.000 0.214 89 A C 1.806 179.444 177.584 0.090 0.000 1.187 89 A CA 2.772 54.853 52.037 0.075 0.000 0.614 89 A CB -0.368 18.675 19.000 0.073 0.000 0.826 89 A HN 0.411 8.333 8.150 -0.004 0.226 0.442 90 E N -2.251 117.930 120.200 -0.032 0.000 2.331 90 E HA -0.313 3.940 4.350 -0.162 0.000 0.199 90 E C 1.695 178.346 176.600 0.085 0.000 1.008 90 E CA 2.188 58.537 56.400 -0.085 0.000 0.843 90 E CB -0.570 28.995 29.700 -0.224 0.000 0.761 90 E HN 0.366 8.563 8.360 -0.072 0.119 0.507 91 G N -2.833 106.001 108.800 0.057 0.000 2.662 91 G HA2 -0.039 3.956 3.960 0.060 0.000 0.212 91 G HA3 -0.039 3.940 3.960 0.033 0.000 0.212 91 G C -0.394 174.539 174.900 0.055 0.000 1.141 91 G CA 0.880 46.012 45.100 0.053 0.000 0.797 91 G HN -0.364 7.770 8.290 0.033 0.176 0.531 92 L N -2.221 119.038 121.223 0.060 0.000 2.783 92 L HA 0.206 4.553 4.340 0.011 0.000 0.174 92 L C 0.638 177.509 176.870 0.001 0.000 1.235 92 L CA 0.713 55.566 54.840 0.023 0.000 0.862 92 L CB 0.812 42.877 42.059 0.010 0.000 1.249 92 L HN -0.837 7.333 8.230 0.077 0.106 0.518 93 K N -2.048 118.351 120.400 -0.001 0.000 2.832 93 K HA 0.243 4.664 4.320 -0.193 -0.217 0.211 93 K C 0.609 177.214 176.600 0.007 0.000 1.112 93 K CA -1.150 55.039 56.287 -0.163 0.000 1.108 93 K CB -0.237 32.009 32.500 -0.423 0.000 0.899 93 K HN -0.314 7.967 8.250 0.052 0.000 0.464 94 Y N 1.383 121.708 120.300 0.041 0.000 2.153 94 Y HA -0.416 4.309 4.550 0.291 0.000 0.289 94 Y C 0.703 176.668 175.900 0.108 0.000 1.127 94 Y CA 3.112 61.300 58.100 0.145 0.000 1.131 94 Y CB 0.063 38.574 38.460 0.085 0.000 0.995 94 Y HN -0.592 7.767 8.280 0.241 0.066 0.505 95 E N -2.492 117.522 120.200 -0.310 0.000 2.152 95 E HA -0.359 3.629 4.350 -0.603 0.000 0.192 95 E C 1.974 178.447 176.600 -0.211 0.000 0.983 95 E CA 3.006 59.176 56.400 -0.383 0.000 0.818 95 E CB -0.630 28.932 29.700 -0.230 0.000 0.758 95 E HN 0.306 8.623 8.360 -0.072 0.000 0.467 96 D N -0.817 119.464 120.400 -0.198 0.000 2.182 96 D HA -0.222 4.309 4.640 -0.181 0.000 0.201 96 D C 1.496 177.661 176.300 -0.226 0.000 0.986 96 D CA 2.947 56.798 54.000 -0.248 0.000 0.847 96 D CB -0.429 40.148 40.800 -0.373 0.000 0.942 96 D HN 0.400 8.646 8.370 -0.176 0.018 0.467 97 F N -1.981 117.931 119.950 -0.063 0.000 2.293 97 F HA -0.209 4.302 4.527 -0.026 0.000 0.297 97 F C 1.044 176.801 175.800 -0.072 0.000 1.089 97 F CA 1.225 59.200 58.000 -0.041 0.000 1.377 97 F CB 0.186 39.189 39.000 0.005 0.000 1.051 97 F HN -0.759 7.359 8.300 -0.111 0.116 0.511 98 A N -2.194 120.649 122.820 0.038 0.000 1.883 98 A HA -0.202 4.110 4.320 -0.013 0.000 0.217 98 A C -0.093 177.475 177.584 -0.028 0.000 1.186 98 A CA 1.773 53.780 52.037 -0.050 0.000 0.624 98 A CB 0.385 19.259 19.000 -0.211 0.000 0.822 98 A HN -0.596 7.432 8.150 -0.039 0.099 0.444 99 K N 0.000 120.373 120.400 -0.045 0.000 2.780 99 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 99 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 99 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 99 K HN 0.000 8.207 8.250 -0.072 0.000 0.543