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 2gtv_1_X DATA FIRST_RESID 1 DATA SEQUENCE MIEKLAEIRK KIDEIDNKIL KARWPWAEKL IAERNSLAKD VAEIKNQLGI DATA SEQUENCE PINDPEREKY IYDRIRKLCK EHNVDENIGI KIFQRLIEHN KALQKQYLEE DATA SEQUENCE TLEH 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N -2.309 118.260 120.570 -0.000 0.000 3.567 2 I HA 0.403 4.572 4.170 -0.003 0.000 0.302 2 I C -0.417 175.698 176.117 -0.005 0.000 1.158 2 I CA -1.187 60.111 61.300 -0.002 0.000 1.027 2 I CB 2.295 40.294 38.000 -0.002 0.000 1.363 2 I HN -0.232 7.978 8.210 0.000 0.000 0.480 3 E N -0.050 120.146 120.200 -0.007 0.000 3.577 3 E HA -0.277 4.065 4.350 -0.013 0.000 0.247 3 E C 0.667 177.262 176.600 -0.009 0.000 1.411 3 E CA 1.184 57.577 56.400 -0.011 0.000 1.373 3 E CB -2.426 27.266 29.700 -0.013 0.000 1.235 3 E HN 0.422 8.778 8.360 -0.006 0.000 0.416 4 K N 0.297 120.693 120.400 -0.006 0.000 2.097 4 K HA -0.321 3.998 4.320 -0.003 0.000 0.206 4 K C 1.897 178.493 176.600 -0.007 0.000 1.049 4 K CA 2.950 59.235 56.287 -0.004 0.000 0.933 4 K CB -0.298 32.201 32.500 -0.001 0.000 0.717 4 K HN 0.998 9.102 8.250 -0.005 0.143 0.442 5 L N -1.771 119.446 121.223 -0.010 0.000 2.127 5 L HA -0.325 4.008 4.340 -0.012 0.000 0.211 5 L C 1.125 177.983 176.870 -0.020 0.000 1.089 5 L CA 2.836 57.667 54.840 -0.015 0.000 0.757 5 L CB -0.292 41.756 42.059 -0.018 0.000 0.899 5 L HN -0.095 8.129 8.230 -0.010 0.000 0.434 6 A N -1.886 120.921 122.820 -0.022 0.000 1.858 6 A HA -0.343 3.953 4.320 -0.039 0.000 0.216 6 A C 2.280 179.856 177.584 -0.014 0.000 1.190 6 A CA 3.083 55.104 52.037 -0.026 0.000 0.617 6 A CB -0.944 18.040 19.000 -0.026 0.000 0.827 6 A HN -0.688 7.330 8.150 -0.020 0.120 0.443 7 E N -1.869 118.327 120.200 -0.007 0.000 2.160 7 E HA -0.353 4.000 4.350 0.004 0.000 0.195 7 E C 2.514 179.116 176.600 0.004 0.000 0.991 7 E CA 2.539 58.940 56.400 0.001 0.000 0.810 7 E CB -0.501 29.200 29.700 0.002 0.000 0.742 7 E HN -0.748 7.607 8.360 -0.008 0.000 0.466 8 I N -0.244 120.326 120.570 -0.000 0.000 2.179 8 I HA -0.467 3.706 4.170 0.004 0.000 0.242 8 I C 2.066 178.189 176.117 0.010 0.000 1.088 8 I CA 4.026 65.327 61.300 0.002 0.000 1.357 8 I CB -0.200 37.797 38.000 -0.005 0.000 1.051 8 I HN -0.523 7.569 8.210 -0.005 0.116 0.409 9 R N -1.745 118.758 120.500 0.005 0.000 2.189 9 R HA -0.290 4.066 4.340 0.026 0.000 0.223 9 R C 2.390 178.709 176.300 0.032 0.000 1.092 9 R CA 2.232 58.342 56.100 0.016 0.000 0.989 9 R CB -0.910 29.385 30.300 -0.008 0.000 0.876 9 R HN -0.547 7.719 8.270 -0.006 0.000 0.457 10 K N -0.244 120.171 120.400 0.025 0.000 2.103 10 K HA -0.230 4.279 4.320 0.043 -0.164 0.204 10 K C 2.116 178.743 176.600 0.044 0.000 1.052 10 K CA 3.113 59.421 56.287 0.035 0.000 0.945 10 K CB -0.261 32.255 32.500 0.025 0.000 0.722 10 K HN -0.516 7.589 8.250 0.014 0.154 0.443 11 K N -0.891 119.532 120.400 0.038 0.000 2.057 11 K HA -0.266 4.082 4.320 0.045 0.000 0.206 11 K C 2.544 179.179 176.600 0.058 0.000 1.050 11 K CA 3.012 59.325 56.287 0.043 0.000 0.935 11 K CB -0.201 32.316 32.500 0.030 0.000 0.715 11 K HN -0.683 7.493 8.250 0.029 0.091 0.439 12 I N -1.300 119.307 120.570 0.061 0.000 2.361 12 I HA -0.368 3.854 4.170 0.087 0.000 0.251 12 I C 1.869 178.049 176.117 0.106 0.000 1.133 12 I CA 1.462 62.813 61.300 0.086 0.000 1.413 12 I CB -1.897 36.155 38.000 0.085 0.000 1.073 12 I HN -0.590 7.566 8.210 0.050 0.085 0.424 13 D N -0.502 119.953 120.400 0.091 0.000 2.117 13 D HA -0.237 4.637 4.640 0.097 -0.176 0.197 13 D C 2.600 178.962 176.300 0.103 0.000 0.987 13 D CA 3.571 57.626 54.000 0.093 0.000 0.829 13 D CB -0.991 39.855 40.800 0.077 0.000 0.961 13 D HN -0.477 7.821 8.370 0.077 0.118 0.460 14 E N -0.865 119.394 120.200 0.098 0.000 2.153 14 E HA -0.255 4.170 4.350 0.126 0.000 0.194 14 E C 2.494 179.179 176.600 0.141 0.000 0.988 14 E CA 2.605 59.077 56.400 0.120 0.000 0.811 14 E CB -0.199 29.564 29.700 0.104 0.000 0.746 14 E HN -0.713 7.609 8.360 0.085 0.088 0.466 15 I N -0.714 119.928 120.570 0.119 0.000 2.716 15 I HA -0.348 3.877 4.170 0.092 0.000 0.259 15 I C 1.218 177.428 176.117 0.155 0.000 1.172 15 I CA 3.070 64.436 61.300 0.110 0.000 1.478 15 I CB -0.137 37.913 38.000 0.083 0.000 1.104 15 I HN -0.602 7.543 8.210 0.107 0.129 0.439 16 D N 1.283 121.809 120.400 0.210 0.000 2.084 16 D HA -0.332 4.649 4.640 0.569 0.000 0.194 16 D C 2.626 179.095 176.300 0.280 0.000 0.990 16 D CA 3.626 57.836 54.000 0.350 0.000 0.826 16 D CB -0.788 40.149 40.800 0.228 0.000 0.971 16 D HN 0.451 8.699 8.370 0.176 0.227 0.453 17 N N -1.646 117.160 118.700 0.177 0.000 2.166 17 N HA -0.318 4.477 4.740 0.093 0.000 0.186 17 N C 1.497 177.076 175.510 0.116 0.000 1.019 17 N CA 2.371 55.487 53.050 0.111 0.000 0.856 17 N CB -0.270 38.255 38.487 0.065 0.000 0.993 17 N HN -0.549 7.925 8.380 0.158 0.000 0.426 18 K N -0.078 120.442 120.400 0.199 0.000 2.026 18 K HA -0.294 4.292 4.320 0.444 0.000 0.208 18 K C 2.594 179.209 176.600 0.026 0.000 1.048 18 K CA 3.035 59.453 56.287 0.218 0.000 0.929 18 K CB -0.097 32.481 32.500 0.130 0.000 0.713 18 K HN -0.959 7.317 8.250 0.204 0.096 0.439 19 I N -0.902 119.649 120.570 -0.031 0.000 2.546 19 I HA -0.260 3.790 4.170 -0.199 0.000 0.255 19 I C 0.234 176.261 176.117 -0.149 0.000 1.163 19 I CA 1.968 63.170 61.300 -0.163 0.000 1.457 19 I CB -0.119 37.694 38.000 -0.312 0.000 1.092 19 I HN -0.454 7.772 8.210 0.027 0.000 0.434 20 L N -3.966 117.215 121.223 -0.070 0.000 2.554 20 L HA -0.025 4.258 4.340 -0.094 0.000 0.226 20 L C -1.117 175.525 176.870 -0.380 0.000 1.137 20 L CA 0.062 54.800 54.840 -0.170 0.000 0.863 20 L CB 0.393 42.391 42.059 -0.102 0.000 0.985 20 L HN -0.696 7.408 8.230 0.012 0.133 0.451 21 K N -3.650 116.623 120.400 -0.211 0.000 4.868 21 K HA -0.424 3.890 4.320 -0.009 0.000 0.324 21 K C -1.223 175.215 176.600 -0.271 0.000 0.971 21 K CA 0.601 56.797 56.287 -0.151 0.000 1.034 21 K CB -2.853 29.572 32.500 -0.125 0.000 1.672 21 K HN -0.690 7.302 8.250 -0.114 0.190 0.426 22 A N 2.032 124.707 122.820 -0.242 0.000 1.972 22 A HA -0.088 4.103 4.320 -0.216 0.000 0.219 22 A C 0.650 178.109 177.584 -0.208 0.000 1.467 22 A CA 1.413 53.310 52.037 -0.232 0.000 0.631 22 A CB 0.403 19.279 19.000 -0.206 0.000 1.143 22 A HN -0.015 8.039 8.150 -0.160 0.000 0.502 23 R N -2.409 117.848 120.500 -0.406 0.000 2.140 23 R HA 0.037 4.242 4.340 -0.224 0.000 0.213 23 R C -0.026 176.102 176.300 -0.287 0.000 1.059 23 R CA 0.479 56.337 56.100 -0.404 0.000 1.000 23 R CB 0.300 30.232 30.300 -0.613 0.000 0.910 23 R HN -0.164 7.743 8.270 -0.604 0.000 0.455 24 W N 1.210 122.507 121.300 -0.005 0.000 2.388 24 W HA 0.272 4.953 4.660 0.035 0.000 0.308 24 W C -1.582 174.950 176.519 0.021 0.000 1.263 24 W CA -3.731 53.623 57.345 0.015 0.000 1.286 24 W CB -0.907 28.555 29.460 0.004 0.000 1.294 24 W HN -0.383 7.498 8.180 -0.500 0.000 0.493 25 P HA -0.260 4.237 4.420 0.128 0.000 0.216 25 P C -1.666 175.782 177.300 0.246 0.000 1.153 25 P CA 1.686 64.901 63.100 0.191 0.000 0.858 25 P CB 0.533 32.340 31.700 0.179 0.000 0.789 26 W N -1.959 119.398 121.300 0.095 0.000 2.719 26 W HA 0.025 4.707 4.660 0.037 0.000 0.352 26 W C -1.781 174.770 176.519 0.053 0.000 1.085 26 W CA -0.342 57.033 57.345 0.051 0.000 1.187 26 W CB 1.853 31.327 29.460 0.023 0.000 1.417 26 W HN -0.586 7.828 8.180 0.404 0.009 0.557 27 A N 3.688 125.810 122.820 -1.164 0.000 2.594 27 A HA 0.189 4.096 4.320 -0.689 0.000 0.295 27 A C -2.367 174.305 177.584 -1.521 0.000 1.071 27 A CA -0.649 50.796 52.037 -0.987 0.000 0.685 27 A CB 2.862 21.602 19.000 -0.433 0.000 1.285 27 A HN -0.396 6.591 8.150 -1.938 0.000 0.405 28 E N -0.411 119.193 120.200 -0.993 0.000 2.222 28 E HA 0.152 4.064 4.350 -0.729 0.000 0.267 28 E C -0.906 175.483 176.600 -0.351 0.000 0.963 28 E CA -1.224 54.788 56.400 -0.648 0.000 0.837 28 E CB 1.256 30.774 29.700 -0.304 0.000 1.183 28 E HN 0.155 8.105 8.360 -0.682 0.000 0.403 29 K N 0.299 120.559 120.400 -0.233 0.000 2.276 29 K HA 0.034 4.237 4.320 -0.195 0.000 0.283 29 K C 0.074 176.596 176.600 -0.130 0.000 1.044 29 K CA -0.201 55.982 56.287 -0.174 0.000 0.944 29 K CB 0.454 32.871 32.500 -0.138 0.000 1.012 29 K HN 0.159 8.293 8.250 -0.194 0.000 0.472 30 L N 2.105 123.259 121.223 -0.116 0.000 2.445 30 L HA 0.445 4.733 4.340 -0.086 0.000 0.252 30 L C 0.059 176.884 176.870 -0.077 0.000 1.105 30 L CA -0.982 53.805 54.840 -0.087 0.000 0.943 30 L CB -0.570 41.444 42.059 -0.074 0.000 1.277 30 L HN 0.376 8.533 8.230 -0.121 0.000 0.465 31 I N 3.812 124.313 120.570 -0.116 0.000 2.252 31 I HA -0.439 3.638 4.170 -0.155 0.000 0.245 31 I C 1.637 177.659 176.117 -0.159 0.000 1.102 31 I CA 1.648 62.825 61.300 -0.205 0.000 1.385 31 I CB -1.141 36.659 38.000 -0.332 0.000 1.064 31 I HN 0.359 8.498 8.210 -0.118 0.000 0.414 32 A N -0.270 122.482 122.820 -0.113 0.000 1.873 32 A HA -0.428 3.847 4.320 -0.075 0.000 0.218 32 A C 1.695 179.266 177.584 -0.021 0.000 1.193 32 A CA 3.825 55.822 52.037 -0.066 0.000 0.629 32 A CB -1.296 17.672 19.000 -0.053 0.000 0.826 32 A HN 0.357 8.441 8.150 -0.110 0.000 0.447 33 E N -1.657 118.534 120.200 -0.015 0.000 2.048 33 E HA -0.377 3.972 4.350 -0.002 0.000 0.202 33 E C 2.701 179.328 176.600 0.045 0.000 1.021 33 E CA 3.239 59.643 56.400 0.007 0.000 0.825 33 E CB -0.671 29.030 29.700 0.002 0.000 0.756 33 E HN 0.104 8.445 8.360 -0.032 0.000 0.454 34 R N -1.575 118.982 120.500 0.096 0.000 2.083 34 R HA -0.301 4.104 4.340 0.109 0.000 0.237 34 R C 2.451 178.876 176.300 0.207 0.000 1.137 34 R CA 2.315 58.520 56.100 0.176 0.000 0.951 34 R CB -0.266 30.222 30.300 0.314 0.000 0.851 34 R HN -0.714 7.602 8.270 0.077 0.000 0.434 35 N N -1.505 117.349 118.700 0.257 0.000 2.120 35 N HA -0.307 4.577 4.740 0.239 0.000 0.188 35 N C 1.716 177.241 175.510 0.025 0.000 1.024 35 N CA 2.989 56.138 53.050 0.164 0.000 0.852 35 N CB -0.504 38.022 38.487 0.065 0.000 1.003 35 N HN 0.119 8.558 8.380 0.205 0.063 0.424 36 S N 0.712 116.413 115.700 0.001 0.000 2.523 36 S HA -0.303 4.123 4.470 -0.073 0.000 0.226 36 S C 2.189 176.748 174.600 -0.069 0.000 1.062 36 S CA 3.300 61.472 58.200 -0.046 0.000 1.207 36 S CB -0.020 63.163 63.200 -0.028 0.000 1.151 36 S HN 0.333 8.452 8.310 0.017 0.202 0.408 37 L N -0.027 121.173 121.223 -0.037 0.000 2.171 37 L HA -0.407 3.903 4.340 -0.049 0.000 0.216 37 L C 2.194 179.025 176.870 -0.064 0.000 1.084 37 L CA 2.579 57.394 54.840 -0.041 0.000 0.771 37 L CB -1.934 40.120 42.059 -0.009 0.000 0.890 37 L HN -0.507 7.714 8.230 -0.016 0.000 0.437 38 A N -0.835 121.952 122.820 -0.055 0.000 1.873 38 A HA -0.396 3.898 4.320 -0.044 0.000 0.218 38 A C 1.853 179.353 177.584 -0.140 0.000 1.193 38 A CA 3.220 55.219 52.037 -0.064 0.000 0.629 38 A CB -0.707 18.280 19.000 -0.023 0.000 0.826 38 A HN -0.223 7.777 8.150 -0.026 0.134 0.447 39 K N -2.915 117.312 120.400 -0.288 0.000 2.062 39 K HA -0.248 3.737 4.320 -0.559 0.000 0.205 39 K C 1.919 178.195 176.600 -0.540 0.000 1.051 39 K CA 2.699 58.557 56.287 -0.715 0.000 0.941 39 K CB -0.707 31.001 32.500 -1.319 0.000 0.719 39 K HN -0.297 7.806 8.250 -0.245 0.000 0.440 40 D N 0.379 120.586 120.400 -0.321 0.000 2.123 40 D HA -0.208 4.364 4.640 -0.113 0.000 0.196 40 D C 2.248 178.512 176.300 -0.059 0.000 0.992 40 D CA 3.312 57.228 54.000 -0.141 0.000 0.833 40 D CB -0.243 40.503 40.800 -0.090 0.000 0.954 40 D HN -0.778 7.418 8.370 -0.290 0.000 0.455 41 V N -0.396 119.483 119.914 -0.060 0.000 2.358 41 V HA -0.476 3.638 4.120 -0.011 0.000 0.246 41 V C 1.720 177.820 176.094 0.010 0.000 1.047 41 V CA 4.166 66.454 62.300 -0.019 0.000 1.035 41 V CB -0.444 31.366 31.823 -0.021 0.000 0.658 41 V HN 0.355 8.377 8.190 -0.086 0.116 0.452 42 A N -0.068 122.762 122.820 0.018 0.000 1.903 42 A HA -0.410 3.950 4.320 0.066 0.000 0.219 42 A C 1.824 179.480 177.584 0.119 0.000 1.191 42 A CA 3.217 55.308 52.037 0.089 0.000 0.638 42 A CB -0.866 18.242 19.000 0.181 0.000 0.823 42 A HN -0.304 7.760 8.150 -0.029 0.068 0.451 43 E N -0.860 119.432 120.200 0.154 0.000 2.021 43 E HA -0.365 4.076 4.350 0.152 0.000 0.200 43 E C 2.227 178.870 176.600 0.071 0.000 1.015 43 E CA 2.897 59.381 56.400 0.140 0.000 0.824 43 E CB -0.321 29.468 29.700 0.150 0.000 0.762 43 E HN -0.739 7.706 8.360 0.144 0.001 0.454 44 I N -1.102 119.497 120.570 0.048 0.000 2.248 44 I HA -0.497 3.688 4.170 0.026 0.000 0.248 44 I C 2.385 178.517 176.117 0.024 0.000 1.107 44 I CA 2.510 63.826 61.300 0.027 0.000 1.373 44 I CB -1.348 36.660 38.000 0.014 0.000 1.055 44 I HN -0.688 7.550 8.210 0.045 0.000 0.418 45 K N -1.720 118.697 120.400 0.028 0.000 2.032 45 K HA -0.437 3.891 4.320 0.012 0.000 0.209 45 K C 2.696 179.310 176.600 0.024 0.000 1.048 45 K CA 3.124 59.424 56.287 0.022 0.000 0.927 45 K CB -0.614 31.903 32.500 0.027 0.000 0.712 45 K HN 0.236 8.400 8.250 0.035 0.107 0.441 46 N N -0.565 118.156 118.700 0.034 0.000 2.166 46 N HA -0.273 4.481 4.740 0.023 0.000 0.186 46 N C 2.530 178.052 175.510 0.020 0.000 1.019 46 N CA 2.762 55.828 53.050 0.027 0.000 0.856 46 N CB 0.046 38.554 38.487 0.034 0.000 0.993 46 N HN -0.293 8.036 8.380 0.047 0.080 0.426 47 Q N -0.884 118.929 119.800 0.021 0.000 2.435 47 Q HA -0.079 4.269 4.340 0.013 0.000 0.207 47 Q C 0.831 176.837 176.000 0.009 0.000 0.956 47 Q CA 2.163 57.974 55.803 0.015 0.000 0.917 47 Q CB -0.127 28.621 28.738 0.016 0.000 0.997 47 Q HN -0.312 7.872 8.270 0.027 0.102 0.497 48 L N -1.500 119.728 121.223 0.009 0.000 2.567 48 L HA 0.200 4.541 4.340 0.002 0.000 0.225 48 L C 0.196 177.067 176.870 0.003 0.000 1.119 48 L CA -0.443 54.399 54.840 0.003 0.000 0.871 48 L CB 0.485 42.545 42.059 0.001 0.000 1.036 48 L HN -0.373 7.651 8.230 0.013 0.213 0.459 49 G N 0.200 109.003 108.800 0.005 0.000 2.333 49 G HA2 -0.364 3.599 3.960 0.005 0.000 0.296 49 G HA3 -0.364 3.598 3.960 0.002 0.000 0.296 49 G C -0.717 174.184 174.900 0.002 0.000 1.059 49 G CA 0.727 45.829 45.100 0.004 0.000 1.050 49 G HN -0.503 7.612 8.290 0.008 0.179 0.508 50 I N -3.668 116.905 120.570 0.004 0.000 3.006 50 I HA 0.415 4.585 4.170 0.000 0.000 0.306 50 I C -2.553 173.567 176.117 0.005 0.000 1.250 50 I CA -3.815 57.486 61.300 0.002 0.000 0.996 50 I CB 0.594 38.593 38.000 -0.002 0.000 1.261 50 I HN -0.631 7.583 8.210 0.007 0.000 0.442 51 P HA 0.069 4.494 4.420 0.008 0.000 0.266 51 P C -0.542 176.763 177.300 0.008 0.000 1.195 51 P CA -0.147 62.957 63.100 0.005 0.000 0.768 51 P CB 0.687 32.388 31.700 0.001 0.000 0.838 52 I N 0.149 120.727 120.570 0.014 0.000 2.226 52 I HA -0.412 3.770 4.170 0.021 0.000 0.245 52 I C 0.786 176.909 176.117 0.010 0.000 1.100 52 I CA 2.324 63.635 61.300 0.019 0.000 1.374 52 I CB 0.005 38.023 38.000 0.030 0.000 1.057 52 I HN 0.027 8.246 8.210 0.016 0.000 0.413 53 N N -0.712 117.992 118.700 0.007 0.000 2.453 53 N HA -0.172 4.568 4.740 0.001 0.000 0.253 53 N C -1.238 174.269 175.510 -0.006 0.000 1.252 53 N CA 1.307 54.357 53.050 0.000 0.000 0.917 53 N CB 0.797 39.284 38.487 -0.001 0.000 1.117 53 N HN -0.430 7.956 8.380 0.009 0.000 0.442 54 D N 1.657 122.050 120.400 -0.011 0.000 2.668 54 D HA 0.273 4.902 4.640 -0.017 0.000 0.234 54 D C -1.640 174.646 176.300 -0.024 0.000 1.349 54 D CA -0.741 53.249 54.000 -0.017 0.000 0.889 54 D CB 1.460 42.251 40.800 -0.016 0.000 1.520 54 D HN -0.156 8.310 8.370 -0.011 -0.103 0.521 55 P HA -0.143 4.358 4.420 -0.069 -0.122 0.212 55 P C 1.498 178.764 177.300 -0.056 0.000 1.178 55 P CA 2.097 65.162 63.100 -0.059 0.000 0.915 55 P CB 0.548 32.208 31.700 -0.066 0.000 0.788 56 E N -0.761 119.415 120.200 -0.041 0.000 2.240 56 E HA -0.530 3.807 4.350 -0.021 0.000 0.236 56 E C 2.383 178.990 176.600 0.011 0.000 1.085 56 E CA 3.881 60.270 56.400 -0.019 0.000 0.979 56 E CB -1.112 28.578 29.700 -0.016 0.000 0.845 56 E HN 0.417 8.754 8.360 -0.039 0.000 0.483 57 R N -1.955 118.547 120.500 0.003 0.000 2.096 57 R HA -0.333 4.024 4.340 0.029 0.000 0.240 57 R C 2.794 179.143 176.300 0.082 0.000 1.139 57 R CA 3.091 59.209 56.100 0.031 0.000 0.952 57 R CB -0.784 29.515 30.300 -0.003 0.000 0.854 57 R HN -0.237 8.037 8.270 -0.015 -0.014 0.436 58 E N -0.939 119.272 120.200 0.018 0.000 2.085 58 E HA -0.275 4.128 4.350 0.088 0.000 0.194 58 E C 2.664 179.215 176.600 -0.082 0.000 0.994 58 E CA 3.208 59.608 56.400 0.000 0.000 0.801 58 E CB -0.775 28.879 29.700 -0.076 0.000 0.743 58 E HN 0.402 8.669 8.360 -0.009 0.087 0.453 59 K N -0.236 120.078 120.400 -0.143 0.000 2.057 59 K HA -0.278 3.790 4.320 -0.420 0.000 0.207 59 K C 2.291 178.905 176.600 0.022 0.000 1.049 59 K CA 2.688 58.872 56.287 -0.172 0.000 0.931 59 K CB -0.212 32.219 32.500 -0.114 0.000 0.714 59 K HN 0.110 8.085 8.250 -0.103 0.213 0.440 60 Y N 1.459 121.738 120.300 -0.035 0.000 2.165 60 Y HA -0.417 4.128 4.550 -0.009 0.000 0.286 60 Y C 2.163 178.069 175.900 0.011 0.000 1.155 60 Y CA 3.477 61.571 58.100 -0.010 0.000 1.164 60 Y CB 0.101 38.550 38.460 -0.018 0.000 0.978 60 Y HN 0.231 8.434 8.280 0.178 0.183 0.513 61 I N -1.374 119.277 120.570 0.136 0.000 2.226 61 I HA -0.555 3.564 4.170 -0.084 0.000 0.245 61 I C 1.945 178.036 176.117 -0.043 0.000 1.100 61 I CA 3.559 64.866 61.300 0.011 0.000 1.374 61 I CB -1.061 36.995 38.000 0.093 0.000 1.057 61 I HN -0.018 8.255 8.210 0.244 0.084 0.413 62 Y N -0.630 119.571 120.300 -0.165 0.000 2.114 62 Y HA -0.494 3.963 4.550 -0.157 0.000 0.282 62 Y C 2.234 178.022 175.900 -0.188 0.000 1.165 62 Y CA 3.191 61.200 58.100 -0.151 0.000 1.148 62 Y CB -1.009 37.403 38.460 -0.080 0.000 0.972 62 Y HN -0.157 8.280 8.280 0.397 0.081 0.504 63 D N -2.318 118.052 120.400 -0.050 0.000 2.178 63 D HA -0.258 4.326 4.640 -0.093 0.000 0.202 63 D C 2.261 178.418 176.300 -0.238 0.000 0.974 63 D CA 2.968 56.879 54.000 -0.148 0.000 0.841 63 D CB 0.171 40.860 40.800 -0.184 0.000 0.953 63 D HN -0.618 7.737 8.370 -0.027 -0.001 0.478 64 R N -0.182 120.115 120.500 -0.338 0.000 2.066 64 R HA -0.254 3.905 4.340 -0.302 0.000 0.232 64 R C 2.062 178.212 176.300 -0.250 0.000 1.131 64 R CA 2.524 58.430 56.100 -0.324 0.000 0.955 64 R CB -0.607 29.483 30.300 -0.351 0.000 0.851 64 R HN -0.627 7.288 8.270 -0.364 0.136 0.432 65 I N -1.021 119.358 120.570 -0.318 0.000 2.226 65 I HA -0.400 3.598 4.170 -0.286 0.000 0.245 65 I C 1.943 177.961 176.117 -0.165 0.000 1.100 65 I CA 1.932 63.041 61.300 -0.317 0.000 1.374 65 I CB -1.379 36.309 38.000 -0.520 0.000 1.057 65 I HN 0.427 8.428 8.210 -0.348 0.000 0.413 66 R N -1.161 119.241 120.500 -0.162 0.000 2.091 66 R HA -0.429 3.849 4.340 -0.103 0.000 0.238 66 R C 2.181 178.411 176.300 -0.116 0.000 1.136 66 R CA 3.984 60.014 56.100 -0.118 0.000 0.959 66 R CB -0.517 29.724 30.300 -0.099 0.000 0.856 66 R HN -0.368 7.790 8.270 -0.186 0.000 0.437 67 K N 0.063 120.390 120.400 -0.122 0.000 2.002 67 K HA -0.253 4.005 4.320 -0.103 0.000 0.209 67 K C 2.476 179.006 176.600 -0.116 0.000 1.048 67 K CA 3.154 59.375 56.287 -0.110 0.000 0.930 67 K CB -0.192 32.245 32.500 -0.104 0.000 0.714 67 K HN -0.750 7.410 8.250 -0.138 0.007 0.438 68 L N -1.636 119.535 121.223 -0.087 0.000 2.141 68 L HA -0.330 3.986 4.340 -0.040 0.000 0.209 68 L C 2.090 178.795 176.870 -0.274 0.000 1.094 68 L CA 2.720 57.537 54.840 -0.039 0.000 0.763 68 L CB -0.268 41.859 42.059 0.114 0.000 0.908 68 L HN -0.490 7.688 8.230 -0.087 0.000 0.437 69 C N -0.191 118.986 119.300 -0.205 0.000 2.413 69 C HA -0.435 3.823 4.460 -0.337 0.000 0.277 69 C C 2.098 176.786 174.990 -0.503 0.000 1.228 69 C CA 4.814 63.633 59.018 -0.331 0.000 1.731 69 C CB -0.827 26.857 27.740 -0.093 0.000 2.042 69 C HN 0.458 8.419 8.230 -0.104 0.207 0.468 70 K N -2.320 117.904 120.400 -0.294 0.000 2.148 70 K HA -0.180 4.029 4.320 -0.185 0.000 0.204 70 K C 2.536 178.979 176.600 -0.261 0.000 1.050 70 K CA 2.365 58.519 56.287 -0.221 0.000 0.942 70 K CB -0.615 31.803 32.500 -0.136 0.000 0.724 70 K HN -0.666 7.453 8.250 -0.218 0.000 0.446 71 E N -1.413 118.605 120.200 -0.303 0.000 2.005 71 E HA -0.219 4.056 4.350 -0.125 0.000 0.198 71 E C 1.888 178.375 176.600 -0.189 0.000 1.010 71 E CA 2.452 58.733 56.400 -0.200 0.000 0.825 71 E CB 0.092 29.718 29.700 -0.123 0.000 0.769 71 E HN -0.559 7.509 8.360 -0.311 0.106 0.456 72 H N -5.517 113.535 119.070 -0.029 0.000 2.547 72 H HA 0.012 4.548 4.556 -0.033 0.000 0.266 72 H C -0.426 174.892 175.328 -0.016 0.000 0.988 72 H CA -1.408 54.624 56.048 -0.027 0.000 1.147 72 H CB -0.577 29.168 29.762 -0.029 0.000 1.365 72 H HN -0.633 7.133 8.280 -0.855 0.000 0.589 73 N N -2.200 116.378 118.700 -0.204 0.000 2.693 73 N HA -0.368 4.369 4.740 -0.123 -0.070 0.250 73 N C -0.329 175.228 175.510 0.078 0.000 1.033 73 N CA 1.647 54.656 53.050 -0.070 0.000 0.747 73 N CB -1.069 37.398 38.487 -0.032 0.000 0.964 73 N HN -0.692 7.231 8.380 -0.402 0.215 0.540 74 V N -3.681 116.411 119.914 0.296 0.000 2.407 74 V HA -0.172 4.047 4.120 0.165 0.000 0.245 74 V C 0.207 176.386 176.094 0.142 0.000 1.041 74 V CA 2.238 64.696 62.300 0.263 0.000 1.040 74 V CB 0.378 32.388 31.823 0.312 0.000 0.671 74 V HN -0.156 8.306 8.190 0.485 0.019 0.455 75 D N -6.076 114.407 120.400 0.138 0.000 3.182 75 D HA 0.080 4.749 4.640 0.048 0.000 0.352 75 D C -1.982 174.345 176.300 0.045 0.000 1.421 75 D CA -0.710 53.334 54.000 0.072 0.000 0.912 75 D CB 1.272 42.114 40.800 0.070 0.000 1.461 75 D HN -0.647 7.832 8.370 0.181 0.000 0.548 76 E N -2.484 117.733 120.200 0.029 0.000 3.343 76 E HA 0.018 4.367 4.350 -0.002 0.000 0.221 76 E C -0.053 176.551 176.600 0.006 0.000 1.224 76 E CA 0.542 56.946 56.400 0.006 0.000 1.057 76 E CB 1.139 30.835 29.700 -0.007 0.000 3.107 76 E HN 0.013 8.391 8.360 0.030 0.000 0.568 77 N N 1.047 119.747 118.700 -0.001 0.000 2.120 77 N HA -0.222 4.506 4.740 -0.020 0.000 0.188 77 N C 1.958 177.470 175.510 0.003 0.000 1.024 77 N CA 2.824 55.871 53.050 -0.006 0.000 0.852 77 N CB -0.640 37.846 38.487 -0.002 0.000 1.003 77 N HN 0.253 8.632 8.380 -0.000 0.000 0.424 78 I N -0.349 120.228 120.570 0.011 0.000 2.194 78 I HA -0.380 3.793 4.170 0.005 0.000 0.246 78 I C 2.053 178.180 176.117 0.017 0.000 1.093 78 I CA 3.430 64.736 61.300 0.010 0.000 1.355 78 I CB -0.726 37.281 38.000 0.011 0.000 1.046 78 I HN 0.019 8.236 8.210 0.012 0.000 0.413 79 G N -0.865 107.962 108.800 0.045 0.000 2.421 79 G HA2 -0.287 3.700 3.960 0.045 0.000 0.216 79 G HA3 -0.287 3.769 3.960 0.154 -0.004 0.216 79 G C 1.160 176.162 174.900 0.170 0.000 1.171 79 G CA 1.865 47.026 45.100 0.101 0.000 0.775 79 G HN -0.768 7.561 8.290 0.047 -0.011 0.543 80 I N 1.920 122.540 120.570 0.084 0.000 2.226 80 I HA -0.582 3.616 4.170 0.047 0.000 0.245 80 I C 1.667 177.779 176.117 -0.008 0.000 1.100 80 I CA 3.712 65.003 61.300 -0.014 0.000 1.374 80 I CB -0.164 37.719 38.000 -0.194 0.000 1.057 80 I HN -0.740 7.491 8.210 0.037 0.000 0.413 81 K N -0.624 119.773 120.400 -0.005 0.000 2.103 81 K HA -0.305 4.021 4.320 0.011 0.000 0.207 81 K C 2.730 179.339 176.600 0.015 0.000 1.048 81 K CA 3.363 59.654 56.287 0.007 0.000 0.930 81 K CB -0.174 32.330 32.500 0.006 0.000 0.716 81 K HN -0.273 7.974 8.250 -0.005 0.000 0.444 82 I N -0.677 119.885 120.570 -0.014 0.000 2.252 82 I HA -0.480 3.652 4.170 -0.064 0.000 0.245 82 I C 1.851 177.905 176.117 -0.106 0.000 1.102 82 I CA 3.558 64.802 61.300 -0.093 0.000 1.385 82 I CB -0.083 37.797 38.000 -0.200 0.000 1.064 82 I HN -0.701 7.494 8.210 -0.006 0.011 0.414 83 F N -0.948 118.980 119.950 -0.036 0.000 2.095 83 F HA -0.510 4.018 4.527 0.002 0.000 0.298 83 F C 1.941 177.748 175.800 0.011 0.000 1.104 83 F CA 4.718 62.706 58.000 -0.019 0.000 1.232 83 F CB -0.611 38.354 39.000 -0.058 0.000 0.987 83 F HN -0.751 7.615 8.300 0.111 0.000 0.475 84 Q N -1.169 118.751 119.800 0.199 0.000 2.112 84 Q HA -0.480 3.998 4.340 0.230 0.000 0.206 84 Q C 2.175 178.241 176.000 0.111 0.000 0.987 84 Q CA 4.241 60.149 55.803 0.175 0.000 0.858 84 Q CB -0.179 28.655 28.738 0.161 0.000 0.905 84 Q HN -0.356 8.013 8.270 0.164 0.000 0.420 85 R N -2.377 118.172 120.500 0.081 0.000 2.096 85 R HA -0.283 4.103 4.340 0.077 0.000 0.235 85 R C 2.511 178.881 176.300 0.116 0.000 1.127 85 R CA 3.308 59.455 56.100 0.078 0.000 0.968 85 R CB -0.655 29.675 30.300 0.050 0.000 0.861 85 R HN -0.545 7.672 8.270 0.068 0.094 0.440 86 L N -1.244 120.038 121.223 0.098 0.000 2.083 86 L HA -0.271 4.337 4.340 0.446 0.000 0.209 86 L C 2.480 179.166 176.870 -0.307 0.000 1.083 86 L CA 2.606 57.499 54.840 0.089 0.000 0.752 86 L CB -0.401 41.718 42.059 0.100 0.000 0.899 86 L HN -0.757 7.412 8.230 0.067 0.101 0.433 87 I N -1.777 118.736 120.570 -0.094 0.000 2.252 87 I HA -0.483 3.586 4.170 -0.168 0.000 0.245 87 I C 2.148 178.177 176.117 -0.147 0.000 1.102 87 I CA 1.864 63.097 61.300 -0.112 0.000 1.385 87 I CB -1.738 36.285 38.000 0.038 0.000 1.064 87 I HN -0.067 8.086 8.210 0.038 0.080 0.414 88 E N 0.806 120.972 120.200 -0.057 0.000 2.033 88 E HA -0.443 3.909 4.350 0.003 0.000 0.199 88 E C 1.911 178.502 176.600 -0.015 0.000 1.011 88 E CA 3.387 59.783 56.400 -0.007 0.000 0.815 88 E CB -0.488 29.241 29.700 0.047 0.000 0.755 88 E HN 0.231 8.586 8.360 -0.008 0.000 0.451 89 H N -3.052 116.037 119.070 0.032 0.000 2.489 89 H HA -0.251 4.319 4.556 0.024 0.000 0.293 89 H C 2.285 177.627 175.328 0.024 0.000 1.066 89 H CA 2.541 58.603 56.048 0.023 0.000 1.305 89 H CB -0.387 29.383 29.762 0.013 0.000 1.386 89 H HN -0.527 7.785 8.280 0.054 0.000 0.551 90 N N 0.781 119.165 118.700 -0.527 0.000 2.135 90 N HA -0.267 4.389 4.740 -0.139 0.000 0.186 90 N C 1.700 177.165 175.510 -0.075 0.000 1.027 90 N CA 3.442 56.322 53.050 -0.284 0.000 0.849 90 N CB 0.150 38.440 38.487 -0.328 0.000 1.002 90 N HN -0.481 7.313 8.380 -0.696 0.168 0.425 91 K N 0.411 120.774 120.400 -0.061 0.000 2.007 91 K HA -0.343 3.976 4.320 -0.001 0.000 0.206 91 K C 1.577 178.193 176.600 0.027 0.000 1.047 91 K CA 3.244 59.528 56.287 -0.006 0.000 0.937 91 K CB 0.159 32.657 32.500 -0.004 0.000 0.718 91 K HN 0.153 8.345 8.250 -0.097 0.000 0.438 92 A N -1.190 121.652 122.820 0.036 0.000 1.870 92 A HA -0.353 3.997 4.320 0.050 0.000 0.219 92 A C 1.800 179.429 177.584 0.075 0.000 1.224 92 A CA 3.523 55.594 52.037 0.058 0.000 0.650 92 A CB -0.579 18.465 19.000 0.073 0.000 0.836 92 A HN 0.181 8.346 8.150 0.024 0.000 0.454 93 L N -4.537 116.742 121.223 0.093 0.000 2.291 93 L HA -0.173 4.234 4.340 0.110 0.000 0.214 93 L C 1.767 178.713 176.870 0.128 0.000 1.120 93 L CA 2.618 57.525 54.840 0.111 0.000 0.799 93 L CB -1.541 40.587 42.059 0.116 0.000 0.925 93 L HN -0.598 7.694 8.230 0.103 0.000 0.446 94 Q N 1.027 120.882 119.800 0.093 0.000 2.020 94 Q HA -0.404 4.001 4.340 0.108 0.000 0.202 94 Q C 2.473 178.563 176.000 0.149 0.000 0.982 94 Q CA 4.124 59.991 55.803 0.106 0.000 0.838 94 Q CB -0.328 28.442 28.738 0.053 0.000 0.899 94 Q HN -0.624 7.543 8.270 0.068 0.145 0.423 95 K N -1.399 119.060 120.400 0.099 0.000 2.057 95 K HA -0.319 4.048 4.320 0.078 0.000 0.207 95 K C 2.781 179.433 176.600 0.085 0.000 1.049 95 K CA 3.710 60.046 56.287 0.080 0.000 0.931 95 K CB -0.165 32.367 32.500 0.053 0.000 0.714 95 K HN -0.369 7.928 8.250 0.077 0.000 0.440 96 Q N -1.649 118.209 119.800 0.096 0.000 2.119 96 Q HA -0.278 4.096 4.340 0.056 0.000 0.201 96 Q C 2.444 178.508 176.000 0.106 0.000 0.972 96 Q CA 2.580 58.435 55.803 0.086 0.000 0.847 96 Q CB -0.359 28.432 28.738 0.088 0.000 0.903 96 Q HN -0.534 7.794 8.270 0.097 0.000 0.433 97 Y N 2.120 122.439 120.300 0.032 0.000 2.114 97 Y HA -0.405 4.164 4.550 0.032 0.000 0.284 97 Y C 1.899 177.818 175.900 0.031 0.000 1.143 97 Y CA 3.764 61.882 58.100 0.030 0.000 1.135 97 Y CB -0.009 38.467 38.460 0.027 0.000 0.980 97 Y HN 0.204 8.439 8.280 0.262 0.202 0.499 98 L N -2.443 118.778 121.223 -0.003 0.000 2.083 98 L HA -0.380 3.800 4.340 -0.267 0.000 0.209 98 L C 2.818 179.620 176.870 -0.112 0.000 1.083 98 L CA 2.602 57.379 54.840 -0.105 0.000 0.752 98 L CB -0.298 41.792 42.059 0.051 0.000 0.899 98 L HN -0.163 8.203 8.230 0.226 0.000 0.433 99 E N -1.395 118.777 120.200 -0.047 0.000 2.106 99 E HA -0.349 3.984 4.350 -0.028 0.000 0.192 99 E C 2.244 178.818 176.600 -0.043 0.000 0.984 99 E CA 3.100 59.482 56.400 -0.031 0.000 0.806 99 E CB -0.577 29.122 29.700 -0.002 0.000 0.750 99 E HN -0.116 8.233 8.360 -0.005 0.008 0.458 100 E N -1.405 118.760 120.200 -0.058 0.000 2.268 100 E HA -0.247 4.118 4.350 0.024 0.000 0.195 100 E C 1.865 178.475 176.600 0.016 0.000 0.995 100 E CA 2.885 59.279 56.400 -0.010 0.000 0.836 100 E CB -0.734 28.964 29.700 -0.003 0.000 0.763 100 E HN 0.020 8.257 8.360 -0.069 0.081 0.491 101 T N -2.428 112.040 114.554 -0.143 0.000 2.978 101 T HA -0.054 4.260 4.350 -0.061 0.000 0.262 101 T C 1.375 176.064 174.700 -0.019 0.000 1.063 101 T CA 2.479 64.506 62.100 -0.122 0.000 1.140 101 T CB 0.067 68.756 68.868 -0.298 0.000 0.886 101 T HN -0.582 7.375 8.240 -0.243 0.137 0.470 102 L N 0.393 121.593 121.223 -0.038 0.000 2.201 102 L HA -0.175 4.155 4.340 -0.017 0.000 0.212 102 L C 2.005 178.865 176.870 -0.017 0.000 1.105 102 L CA 2.335 57.163 54.840 -0.021 0.000 0.775 102 L CB -0.234 41.808 42.059 -0.027 0.000 0.913 102 L HN -0.415 7.680 8.230 -0.066 0.096 0.440 103 E N -1.942 118.243 120.200 -0.025 0.000 2.031 103 E HA -0.245 4.050 4.350 -0.092 0.000 0.193 103 E C 0.722 177.227 176.600 -0.159 0.000 0.994 103 E CA 1.882 58.218 56.400 -0.107 0.000 0.800 103 E CB 0.282 29.880 29.700 -0.170 0.000 0.752 103 E HN -0.523 7.811 8.360 -0.006 0.023 0.447 104 H N 0.000 119.044 119.070 -0.043 0.000 2.539 104 H HA 0.000 4.540 4.556 -0.027 0.000 0.296 104 H CA 0.000 56.027 56.048 -0.034 0.000 1.023 104 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 104 H HN 0.000 8.357 8.280 0.128 0.000 0.496