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 2k7o_1_B DATA FIRST_RESID 1 DATA SEQUENCE SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DEDGDGECDF QEFMAFVSMV TTACHEFFEH E 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 S HA 0.000 4.472 4.470 0.003 0.000 0.327 1 S C 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 E N 1.447 121.649 120.200 0.003 0.000 2.150 2 E HA -0.131 4.224 4.350 0.008 0.000 0.193 2 E C 1.981 178.584 176.600 0.006 0.000 0.985 2 E CA 2.349 58.751 56.400 0.004 0.000 0.814 2 E CB 0.046 29.744 29.700 -0.003 0.000 0.752 2 E HN 0.346 8.706 8.360 0.000 0.000 0.466 3 L N -1.549 119.676 121.223 0.003 0.000 2.156 3 L HA -0.204 4.139 4.340 0.004 0.000 0.208 3 L C 1.803 178.682 176.870 0.015 0.000 1.095 3 L CA 2.709 57.553 54.840 0.006 0.000 0.770 3 L CB -0.683 41.376 42.059 0.001 0.000 0.914 3 L HN -0.155 8.056 8.230 0.001 0.019 0.439 4 E N -0.490 119.719 120.200 0.015 0.000 2.077 4 E HA -0.453 3.911 4.350 0.023 0.000 0.193 4 E C 2.044 178.661 176.600 0.028 0.000 0.989 4 E CA 3.403 59.815 56.400 0.021 0.000 0.800 4 E CB -0.465 29.245 29.700 0.017 0.000 0.746 4 E HN -0.425 7.821 8.360 0.011 0.121 0.452 5 K N -0.731 119.684 120.400 0.026 0.000 2.097 5 K HA -0.354 3.988 4.320 0.036 0.000 0.205 5 K C 2.002 178.627 176.600 0.041 0.000 1.050 5 K CA 3.371 59.678 56.287 0.033 0.000 0.938 5 K CB -0.212 32.306 32.500 0.029 0.000 0.718 5 K HN -0.754 7.505 8.250 0.021 0.003 0.442 6 A N -0.654 122.187 122.820 0.035 0.000 1.877 6 A HA -0.292 4.055 4.320 0.046 0.000 0.216 6 A C 2.235 179.852 177.584 0.055 0.000 1.186 6 A CA 3.066 55.127 52.037 0.040 0.000 0.620 6 A CB -0.877 18.137 19.000 0.024 0.000 0.822 6 A HN -0.517 7.572 8.150 0.026 0.077 0.443 7 M N -0.809 118.821 119.600 0.050 0.000 2.067 7 M HA -0.427 4.096 4.480 0.072 0.000 0.260 7 M C 1.856 178.206 176.300 0.083 0.000 1.069 7 M CA 3.394 58.733 55.300 0.065 0.000 1.117 7 M CB 0.213 32.844 32.600 0.052 0.000 1.334 7 M HN -0.044 8.269 8.290 0.038 0.000 0.407 8 V N -1.471 118.484 119.914 0.068 0.000 2.343 8 V HA -0.503 3.660 4.120 0.073 0.000 0.247 8 V C 1.696 177.844 176.094 0.089 0.000 1.051 8 V CA 4.015 66.358 62.300 0.071 0.000 1.036 8 V CB -1.001 30.853 31.823 0.052 0.000 0.654 8 V HN 0.089 8.312 8.190 0.054 0.000 0.451 9 A N 0.178 123.049 122.820 0.086 0.000 1.908 9 A HA -0.314 4.062 4.320 0.093 0.000 0.218 9 A C 2.320 179.985 177.584 0.135 0.000 1.181 9 A CA 3.278 55.374 52.037 0.098 0.000 0.627 9 A CB -0.652 18.398 19.000 0.084 0.000 0.818 9 A HN 0.572 8.637 8.150 0.073 0.129 0.445 10 L N -1.755 119.558 121.223 0.149 0.000 2.017 10 L HA -0.465 4.009 4.340 0.224 0.000 0.208 10 L C 2.210 179.241 176.870 0.268 0.000 1.073 10 L CA 3.168 58.136 54.840 0.213 0.000 0.745 10 L CB -0.291 41.892 42.059 0.207 0.000 0.894 10 L HN -0.495 7.809 8.230 0.124 0.000 0.432 11 I N -0.348 120.359 120.570 0.228 0.000 2.179 11 I HA -0.671 3.675 4.170 0.294 0.000 0.242 11 I C 1.804 178.066 176.117 0.242 0.000 1.088 11 I CA 4.504 65.944 61.300 0.233 0.000 1.357 11 I CB -0.486 37.596 38.000 0.136 0.000 1.051 11 I HN -0.566 7.754 8.210 0.184 0.000 0.409 12 D N -0.118 120.390 120.400 0.179 0.000 2.123 12 D HA -0.251 4.489 4.640 0.167 0.000 0.196 12 D C 2.865 179.277 176.300 0.187 0.000 0.992 12 D CA 3.576 57.675 54.000 0.164 0.000 0.833 12 D CB -0.593 40.278 40.800 0.117 0.000 0.954 12 D HN -0.323 8.137 8.370 0.150 0.000 0.455 13 V N 0.382 120.413 119.914 0.195 0.000 2.379 13 V HA -0.335 3.878 4.120 0.155 0.000 0.245 13 V C 1.844 178.067 176.094 0.215 0.000 1.044 13 V CA 3.403 65.815 62.300 0.186 0.000 1.036 13 V CB 0.021 31.949 31.823 0.175 0.000 0.664 13 V HN -0.147 8.076 8.190 0.194 0.084 0.453 14 F N 2.425 122.438 119.950 0.106 0.000 2.060 14 F HA -0.484 4.015 4.527 -0.046 0.000 0.295 14 F C 1.140 176.979 175.800 0.064 0.000 1.120 14 F CA 4.588 62.601 58.000 0.022 0.000 1.205 14 F CB 0.217 39.215 39.000 -0.003 0.000 0.986 14 F HN 0.575 8.935 8.300 0.397 0.178 0.470 15 H N -0.338 118.855 119.070 0.205 0.000 2.352 15 H HA -0.473 4.087 4.556 0.007 0.000 0.299 15 H C 2.309 177.610 175.328 -0.045 0.000 1.097 15 H CA 4.295 60.379 56.048 0.060 0.000 1.311 15 H CB 0.097 29.928 29.762 0.116 0.000 1.377 15 H HN 0.128 8.734 8.280 0.543 0.000 0.504 16 Q N -1.921 117.879 119.800 -0.000 0.000 2.119 16 Q HA -0.375 3.865 4.340 -0.167 0.000 0.201 16 Q C 1.598 177.511 176.000 -0.146 0.000 0.972 16 Q CA 2.672 58.425 55.803 -0.083 0.000 0.847 16 Q CB 0.169 28.928 28.738 0.035 0.000 0.903 16 Q HN -0.599 7.761 8.270 0.150 0.000 0.433 17 Y N -0.360 119.811 120.300 -0.214 0.000 2.220 17 Y HA -0.274 4.170 4.550 -0.176 0.000 0.291 17 Y C 1.993 177.665 175.900 -0.381 0.000 1.129 17 Y CA 2.637 60.588 58.100 -0.249 0.000 1.161 17 Y CB 0.714 39.045 38.460 -0.216 0.000 0.997 17 Y HN -0.288 7.843 8.280 0.047 0.177 0.522 18 S N -0.604 114.817 115.700 -0.465 0.000 2.474 18 S HA -0.046 4.377 4.470 -0.489 -0.247 0.235 18 S C 1.862 176.196 174.600 -0.444 0.000 0.997 18 S CA 3.067 60.920 58.200 -0.578 0.000 0.949 18 S CB 0.021 62.673 63.200 -0.914 0.000 0.766 18 S HN 0.721 8.610 8.310 -0.482 0.132 0.517 19 G N -0.696 107.831 108.800 -0.454 0.000 3.327 19 G HA2 0.074 3.846 3.960 -0.314 0.000 0.240 19 G HA3 0.074 3.778 3.960 -0.427 0.000 0.240 19 G C -0.231 174.483 174.900 -0.311 0.000 1.222 19 G CA -0.530 44.344 45.100 -0.376 0.000 0.871 19 G HN -0.508 7.345 8.290 -0.469 0.156 0.525 20 R N -1.574 118.700 120.500 -0.376 0.000 2.062 20 R HA -0.049 4.126 4.340 -0.277 0.000 0.226 20 R C 0.439 176.597 176.300 -0.238 0.000 1.125 20 R CA 1.143 57.042 56.100 -0.336 0.000 0.966 20 R CB 0.563 30.564 30.300 -0.497 0.000 0.861 20 R HN -0.627 7.267 8.270 -0.461 0.100 0.433 21 E N -2.560 117.503 120.200 -0.229 0.000 2.372 21 E HA 0.080 4.353 4.350 -0.129 0.000 0.279 21 E C -0.878 175.647 176.600 -0.125 0.000 0.946 21 E CA -0.498 55.811 56.400 -0.151 0.000 0.769 21 E CB 1.790 31.410 29.700 -0.134 0.000 1.230 21 E HN -0.273 7.922 8.360 -0.276 0.000 0.442 22 G N 3.420 112.168 108.800 -0.088 0.000 2.725 22 G HA2 -0.234 3.697 3.960 -0.047 0.000 0.220 22 G HA3 -0.234 3.690 3.960 -0.060 0.000 0.220 22 G C -1.719 173.147 174.900 -0.058 0.000 1.357 22 G CA -0.677 44.385 45.100 -0.062 0.000 0.866 22 G HN -0.036 8.205 8.290 -0.080 0.000 0.548 23 D N 1.331 121.713 120.400 -0.031 0.000 2.372 23 D HA 0.026 4.655 4.640 -0.018 0.000 0.243 23 D C -0.001 176.293 176.300 -0.011 0.000 1.121 23 D CA -0.028 53.965 54.000 -0.011 0.000 0.898 23 D CB 0.777 41.587 40.800 0.017 0.000 1.202 23 D HN 0.075 8.432 8.370 -0.021 0.000 0.428 24 K N -0.182 120.220 120.400 0.002 0.000 2.326 24 K HA -0.173 4.098 4.320 -0.083 0.000 0.275 24 K C -0.008 176.696 176.600 0.175 0.000 1.018 24 K CA 1.315 57.612 56.287 0.015 0.000 0.962 24 K CB 0.377 32.901 32.500 0.040 0.000 0.953 24 K HN 0.184 8.438 8.250 0.007 0.000 0.475 25 H N -2.487 116.609 119.070 0.044 0.000 2.973 25 H HA -0.337 4.456 4.556 0.396 0.000 0.285 25 H C -1.881 173.543 175.328 0.160 0.000 1.277 25 H CA 0.946 57.111 56.048 0.195 0.000 1.137 25 H CB -1.020 28.833 29.762 0.152 0.000 1.326 25 H HN 0.478 8.773 8.280 0.025 0.000 0.398 26 K N -2.044 118.407 120.400 0.086 0.000 2.695 26 K HA 0.225 4.612 4.320 0.111 0.000 0.255 26 K C -2.574 174.033 176.600 0.013 0.000 1.016 26 K CA -0.868 55.462 56.287 0.073 0.000 0.928 26 K CB 1.847 34.386 32.500 0.064 0.000 1.235 26 K HN -0.299 7.949 8.250 -0.004 0.000 0.467 27 L N 6.570 127.819 121.223 0.043 0.000 2.257 27 L HA 0.217 4.775 4.340 -0.020 -0.230 0.290 27 L C -0.889 175.998 176.870 0.027 0.000 1.044 27 L CA -0.686 54.169 54.840 0.024 0.000 0.810 27 L CB 0.789 42.895 42.059 0.079 0.000 1.193 27 L HN 0.152 8.436 8.230 0.091 0.000 0.425 28 K N 4.883 125.286 120.400 0.005 0.000 2.090 28 K HA 0.139 4.465 4.320 0.011 0.000 0.250 28 K C 0.604 177.206 176.600 0.004 0.000 1.004 28 K CA -0.817 55.472 56.287 0.004 0.000 0.919 28 K CB 2.091 34.586 32.500 -0.010 0.000 1.045 28 K HN -0.507 7.958 8.250 -0.012 -0.222 0.471 29 K N 3.126 123.526 120.400 0.002 0.000 2.063 29 K HA -0.390 3.925 4.320 -0.009 0.000 0.208 29 K C 2.091 178.689 176.600 -0.003 0.000 1.048 29 K CA 4.715 61.000 56.287 -0.003 0.000 0.928 29 K CB -0.342 32.157 32.500 -0.002 0.000 0.713 29 K HN 0.756 9.008 8.250 0.003 0.000 0.442 30 S N -1.170 114.528 115.700 -0.004 0.000 2.382 30 S HA -0.223 4.245 4.470 -0.002 0.000 0.228 30 S C 1.910 176.511 174.600 0.002 0.000 1.027 30 S CA 2.788 60.985 58.200 -0.005 0.000 0.991 30 S CB -0.825 62.368 63.200 -0.012 0.000 0.823 30 S HN -0.040 8.263 8.310 -0.005 0.003 0.469 31 E N 1.047 121.247 120.200 0.000 0.000 2.106 31 E HA -0.246 4.105 4.350 0.002 0.000 0.192 31 E C 2.206 178.857 176.600 0.086 0.000 0.984 31 E CA 2.885 59.297 56.400 0.020 0.000 0.806 31 E CB -0.340 29.352 29.700 -0.013 0.000 0.750 31 E HN 0.065 8.319 8.360 -0.007 0.101 0.458 32 L N 0.471 121.718 121.223 0.041 0.000 2.046 32 L HA -0.336 4.020 4.340 0.026 0.000 0.208 32 L C 1.226 178.096 176.870 -0.001 0.000 1.077 32 L CA 3.166 58.011 54.840 0.007 0.000 0.747 32 L CB -0.213 41.819 42.059 -0.045 0.000 0.896 32 L HN 0.543 8.565 8.230 0.019 0.220 0.432 33 K N -1.167 119.237 120.400 0.007 0.000 2.057 33 K HA -0.471 3.847 4.320 -0.004 0.000 0.207 33 K C 1.898 178.517 176.600 0.033 0.000 1.049 33 K CA 3.864 60.157 56.287 0.009 0.000 0.931 33 K CB -0.295 32.210 32.500 0.008 0.000 0.714 33 K HN 0.049 8.303 8.250 0.007 0.000 0.440 34 E N -0.426 119.813 120.200 0.065 0.000 2.077 34 E HA -0.287 4.103 4.350 0.068 0.000 0.193 34 E C 2.063 178.752 176.600 0.149 0.000 0.989 34 E CA 2.618 59.082 56.400 0.107 0.000 0.800 34 E CB -0.391 29.383 29.700 0.123 0.000 0.746 34 E HN -0.687 7.709 8.360 0.061 0.000 0.452 35 L N -0.193 121.136 121.223 0.175 0.000 2.012 35 L HA -0.351 3.854 4.340 -0.225 0.000 0.210 35 L C 1.838 178.667 176.870 -0.068 0.000 1.073 35 L CA 3.597 58.386 54.840 -0.085 0.000 0.748 35 L CB -0.018 41.897 42.059 -0.240 0.000 0.891 35 L HN -0.280 8.079 8.230 0.215 0.000 0.431 36 I N -3.383 117.170 120.570 -0.027 0.000 2.179 36 I HA -0.526 3.660 4.170 0.027 0.000 0.242 36 I C 1.219 177.334 176.117 -0.004 0.000 1.088 36 I CA 3.886 65.187 61.300 0.002 0.000 1.357 36 I CB -0.315 37.691 38.000 0.010 0.000 1.051 36 I HN -0.206 7.991 8.210 -0.022 0.000 0.409 37 N N -1.829 116.871 118.700 0.000 0.000 2.120 37 N HA -0.344 4.386 4.740 -0.016 0.000 0.188 37 N C 0.662 176.150 175.510 -0.037 0.000 1.024 37 N CA 2.819 55.863 53.050 -0.010 0.000 0.852 37 N CB 0.890 39.382 38.487 0.008 0.000 1.003 37 N HN -0.374 8.012 8.380 0.011 0.000 0.424 38 N N -2.287 116.403 118.700 -0.016 0.000 2.220 38 N HA -0.099 4.621 4.740 -0.032 0.000 0.182 38 N C 1.406 176.869 175.510 -0.078 0.000 1.023 38 N CA 2.109 55.145 53.050 -0.024 0.000 0.856 38 N CB 0.608 39.128 38.487 0.055 0.000 0.997 38 N HN -0.111 8.276 8.380 0.011 0.000 0.429 39 E N -1.264 118.891 120.200 -0.075 0.000 2.033 39 E HA -0.058 4.263 4.350 -0.049 0.000 0.194 39 E C 0.276 176.850 176.600 -0.044 0.000 0.960 39 E CA 1.068 57.433 56.400 -0.058 0.000 0.842 39 E CB 1.080 30.747 29.700 -0.056 0.000 0.816 39 E HN 0.179 8.376 8.360 -0.073 0.120 0.468 40 L N -0.436 120.796 121.223 0.016 0.000 2.401 40 L HA 0.018 4.430 4.340 0.121 0.000 0.283 40 L C -1.187 175.697 176.870 0.022 0.000 1.151 40 L CA 0.262 55.149 54.840 0.078 0.000 0.942 40 L CB -0.958 41.199 42.059 0.164 0.000 1.283 40 L HN -0.468 7.775 8.230 0.022 0.000 0.442 41 S N 4.527 120.183 115.700 -0.073 0.000 2.761 41 S HA 0.198 4.832 4.470 -0.014 -0.172 0.273 41 S C 0.481 175.035 174.600 -0.077 0.000 1.073 41 S CA -0.457 57.687 58.200 -0.093 0.000 1.048 41 S CB 1.334 64.432 63.200 -0.170 0.000 0.955 41 S HN -0.513 7.720 8.310 -0.128 0.000 0.500 42 H N 0.733 119.733 119.070 -0.115 0.000 2.521 42 H HA -0.192 4.206 4.556 -0.264 0.000 0.286 42 H C 0.886 175.874 175.328 -0.566 0.000 1.034 42 H CA 2.269 58.099 56.048 -0.364 0.000 1.278 42 H CB 0.453 29.897 29.762 -0.529 0.000 1.386 42 H HN 0.109 8.148 8.280 -0.402 0.000 0.567 43 F N -4.886 115.120 119.950 0.093 0.000 2.727 43 F HA 0.009 4.550 4.527 0.023 0.000 0.302 43 F C -0.876 174.931 175.800 0.011 0.000 1.107 43 F CA 0.358 58.377 58.000 0.033 0.000 1.277 43 F CB 1.268 40.276 39.000 0.013 0.000 1.079 43 F HN -0.323 8.007 8.300 0.120 0.043 0.594 44 L N -2.199 119.117 121.223 0.155 0.000 2.422 44 L HA 0.243 4.633 4.340 0.084 0.000 0.264 44 L C -2.242 174.663 176.870 0.058 0.000 0.984 44 L CA -0.880 54.018 54.840 0.096 0.000 0.819 44 L CB 3.105 45.225 42.059 0.102 0.000 1.330 44 L HN -0.716 7.487 8.230 0.133 0.107 0.410 45 E N 2.508 122.734 120.200 0.043 0.000 3.788 45 E HA 0.067 4.432 4.350 0.025 0.000 0.252 45 E C -0.007 176.611 176.600 0.030 0.000 1.028 45 E CA -0.627 55.790 56.400 0.029 0.000 0.965 45 E CB 0.983 30.695 29.700 0.019 0.000 2.914 45 E HN 0.132 8.519 8.360 0.044 0.000 0.544 46 E N -1.269 118.945 120.200 0.024 0.000 3.492 46 E HA -0.339 4.022 4.350 0.018 0.000 0.303 46 E C -1.415 175.198 176.600 0.022 0.000 1.507 46 E CA 1.384 57.797 56.400 0.022 0.000 2.055 46 E CB -0.619 29.097 29.700 0.027 0.000 1.950 46 E HN 0.026 8.398 8.360 0.020 0.000 0.470 47 I N -2.702 117.882 120.570 0.024 0.000 7.316 47 I HA -0.295 3.887 4.170 0.021 0.000 0.126 47 I C -1.075 175.052 176.117 0.015 0.000 1.806 47 I CA 0.621 61.933 61.300 0.021 0.000 2.125 47 I CB -0.664 37.351 38.000 0.024 0.000 3.572 47 I HN 0.063 8.289 8.210 0.025 0.000 0.196 48 K N -0.752 119.656 120.400 0.013 0.000 2.360 48 K HA -0.005 4.321 4.320 0.010 0.000 0.196 48 K C -0.535 176.071 176.600 0.009 0.000 1.049 48 K CA 0.140 56.433 56.287 0.010 0.000 1.049 48 K CB 0.851 33.356 32.500 0.009 0.000 0.881 48 K HN -0.248 8.011 8.250 0.014 0.000 0.542 49 E N -0.107 120.099 120.200 0.009 0.000 2.367 49 E HA 0.149 4.503 4.350 0.007 0.000 0.273 49 E C -0.030 176.575 176.600 0.008 0.000 0.903 49 E CA -1.333 55.072 56.400 0.008 0.000 0.764 49 E CB 1.993 31.697 29.700 0.008 0.000 1.252 49 E HN -0.542 7.825 8.360 0.011 0.000 0.446 50 Q N 3.036 122.840 119.800 0.006 0.000 2.124 50 Q HA -0.354 3.990 4.340 0.006 0.000 0.202 50 Q C 1.861 177.865 176.000 0.007 0.000 0.977 50 Q CA 3.725 59.532 55.803 0.006 0.000 0.850 50 Q CB -0.137 28.603 28.738 0.004 0.000 0.901 50 Q HN 0.665 8.938 8.270 0.006 0.000 0.429 51 E N -1.935 118.269 120.200 0.007 0.000 2.160 51 E HA -0.239 4.274 4.350 0.008 -0.158 0.195 51 E C 2.463 179.069 176.600 0.011 0.000 0.991 51 E CA 3.148 59.553 56.400 0.009 0.000 0.810 51 E CB -0.756 28.949 29.700 0.008 0.000 0.742 51 E HN 0.492 8.849 8.360 0.007 0.007 0.466 52 V N -0.630 119.291 119.914 0.012 0.000 2.427 52 V HA -0.355 3.774 4.120 0.016 0.000 0.248 52 V C 1.654 177.758 176.094 0.018 0.000 1.051 52 V CA 3.739 66.049 62.300 0.016 0.000 1.048 52 V CB -0.091 31.742 31.823 0.017 0.000 0.666 52 V HN -0.542 7.526 8.190 0.011 0.129 0.456 53 V N 0.977 120.899 119.914 0.014 0.000 2.379 53 V HA -0.462 3.667 4.120 0.014 0.000 0.245 53 V C 1.926 178.026 176.094 0.010 0.000 1.044 53 V CA 4.010 66.316 62.300 0.011 0.000 1.036 53 V CB -0.904 30.922 31.823 0.005 0.000 0.664 53 V HN -0.662 7.410 8.190 0.012 0.124 0.453 54 D N 0.039 120.445 120.400 0.009 0.000 2.117 54 D HA -0.316 4.328 4.640 0.008 0.000 0.197 54 D C 2.563 178.871 176.300 0.013 0.000 0.987 54 D CA 3.812 57.818 54.000 0.009 0.000 0.829 54 D CB -0.741 40.064 40.800 0.009 0.000 0.961 54 D HN 0.434 8.632 8.370 0.009 0.177 0.460 55 K N -0.684 119.725 120.400 0.015 0.000 2.001 55 K HA -0.219 4.112 4.320 0.017 0.000 0.208 55 K C 2.334 178.949 176.600 0.024 0.000 1.048 55 K CA 2.561 58.859 56.287 0.018 0.000 0.932 55 K CB -0.195 32.316 32.500 0.018 0.000 0.715 55 K HN -0.488 7.764 8.250 0.015 0.007 0.437 56 V N 1.209 121.140 119.914 0.029 0.000 2.343 56 V HA -0.509 3.640 4.120 0.049 0.000 0.247 56 V C 2.292 178.407 176.094 0.036 0.000 1.051 56 V CA 4.290 66.616 62.300 0.042 0.000 1.036 56 V CB -0.048 31.807 31.823 0.052 0.000 0.654 56 V HN -0.415 7.791 8.190 0.026 0.000 0.451 57 M N 0.124 119.735 119.600 0.017 0.000 2.086 57 M HA -0.436 4.038 4.480 -0.010 0.000 0.261 57 M C 1.714 178.024 176.300 0.016 0.000 1.067 57 M CA 2.709 58.011 55.300 0.004 0.000 1.116 57 M CB -1.073 31.524 32.600 -0.004 0.000 1.348 57 M HN 0.784 8.959 8.290 0.014 0.123 0.407 58 E N -2.639 117.572 120.200 0.018 0.000 2.077 58 E HA -0.250 4.112 4.350 0.019 0.000 0.193 58 E C 2.239 178.854 176.600 0.025 0.000 0.989 58 E CA 2.854 59.266 56.400 0.020 0.000 0.800 58 E CB -0.533 29.177 29.700 0.017 0.000 0.746 58 E HN -0.175 8.194 8.360 0.016 0.000 0.452 59 T N 0.344 114.916 114.554 0.029 0.000 2.821 59 T HA -0.239 4.128 4.350 0.028 0.000 0.267 59 T C 1.321 176.048 174.700 0.045 0.000 1.046 59 T CA 3.770 65.891 62.100 0.034 0.000 1.139 59 T CB 0.181 69.071 68.868 0.036 0.000 0.871 59 T HN -0.283 7.969 8.240 0.029 0.005 0.454 60 L N 0.084 121.341 121.223 0.056 0.000 2.012 60 L HA -0.290 4.116 4.340 0.110 0.000 0.210 60 L C -0.648 176.255 176.870 0.056 0.000 1.073 60 L CA 1.992 56.879 54.840 0.078 0.000 0.748 60 L CB 0.300 42.396 42.059 0.062 0.000 0.891 60 L HN 0.100 8.152 8.230 0.049 0.208 0.431 61 D N -1.740 118.683 120.400 0.039 0.000 2.356 61 D HA -0.101 4.729 4.640 0.042 -0.165 0.272 61 D C 1.699 178.020 176.300 0.034 0.000 1.337 61 D CA 1.251 55.273 54.000 0.037 0.000 0.970 61 D CB -1.294 39.525 40.800 0.031 0.000 1.092 61 D HN -0.259 8.131 8.370 0.033 0.000 0.516 62 E N 5.467 125.687 120.200 0.034 0.000 2.110 62 E HA -0.312 4.052 4.350 0.024 0.000 0.193 62 E C 0.737 177.351 176.600 0.025 0.000 0.988 62 E CA 2.489 58.905 56.400 0.026 0.000 0.804 62 E CB 0.257 29.971 29.700 0.022 0.000 0.745 62 E HN 0.316 8.976 8.360 0.038 -0.277 0.458 63 D N -4.650 115.767 120.400 0.029 0.000 2.349 63 D HA -0.006 4.648 4.640 0.024 0.000 0.214 63 D C 0.690 177.006 176.300 0.027 0.000 1.063 63 D CA -0.796 53.220 54.000 0.027 0.000 0.847 63 D CB -0.226 40.593 40.800 0.032 0.000 0.933 63 D HN -0.702 7.842 8.370 0.033 -0.155 0.513 64 G N -0.622 108.194 108.800 0.027 0.000 2.179 64 G HA2 -0.380 3.595 3.960 0.024 0.000 0.257 64 G HA3 -0.380 3.593 3.960 0.022 0.000 0.257 64 G C 0.227 175.144 174.900 0.027 0.000 1.010 64 G CA 0.902 46.017 45.100 0.025 0.000 0.736 64 G HN 0.080 8.198 8.290 0.029 0.189 0.513 65 D N -1.450 118.969 120.400 0.032 0.000 2.378 65 D HA -0.225 4.435 4.640 0.032 0.000 0.222 65 D C 1.530 177.850 176.300 0.033 0.000 0.980 65 D CA 0.465 54.486 54.000 0.035 0.000 0.907 65 D CB -0.105 40.722 40.800 0.046 0.000 0.899 65 D HN -0.514 8.138 8.370 0.035 -0.261 0.527 66 G N -1.291 107.526 108.800 0.029 0.000 2.320 66 G HA2 -0.473 3.520 3.960 0.021 0.000 0.242 66 G HA3 -0.473 3.501 3.960 0.023 0.000 0.242 66 G C -1.538 173.378 174.900 0.027 0.000 1.033 66 G CA 0.497 45.612 45.100 0.024 0.000 0.620 66 G HN 0.453 8.750 8.290 0.029 0.011 0.517 67 E N -1.168 119.054 120.200 0.036 0.000 2.316 67 E HA 0.414 4.784 4.350 0.033 0.000 0.258 67 E C -2.006 174.629 176.600 0.058 0.000 0.952 67 E CA -2.663 53.763 56.400 0.043 0.000 0.818 67 E CB 3.700 33.431 29.700 0.050 0.000 1.260 67 E HN -0.741 7.760 8.360 0.041 -0.117 0.416 68 C N 3.101 122.446 119.300 0.075 0.000 2.225 68 C HA 0.168 4.682 4.460 0.090 0.000 0.323 68 C C -1.113 173.973 174.990 0.159 0.000 1.164 68 C CA -1.161 57.922 59.018 0.108 0.000 1.565 68 C CB 0.676 28.485 27.740 0.114 0.000 2.124 68 C HN 0.213 8.486 8.230 0.070 0.000 0.461 69 D N 8.649 129.135 120.400 0.143 0.000 2.371 69 D HA 0.028 4.769 4.640 0.168 0.000 0.242 69 D C 0.619 177.027 176.300 0.179 0.000 1.218 69 D CA 0.378 54.475 54.000 0.162 0.000 0.945 69 D CB 0.642 41.530 40.800 0.147 0.000 1.137 69 D HN -0.262 8.177 8.370 0.115 0.000 0.464 70 F N 2.072 121.981 119.950 -0.069 0.000 2.134 70 F HA -0.430 3.836 4.527 -0.435 0.000 0.299 70 F C 1.163 176.940 175.800 -0.039 0.000 1.097 70 F CA 4.289 62.129 58.000 -0.266 0.000 1.264 70 F CB 0.611 39.341 39.000 -0.450 0.000 1.001 70 F HN 0.682 9.106 8.300 0.206 0.000 0.479 71 Q N -1.752 118.029 119.800 -0.032 0.000 1.993 71 Q HA -0.401 3.790 4.340 -0.249 0.000 0.202 71 Q C 2.392 178.324 176.000 -0.112 0.000 0.984 71 Q CA 3.555 59.289 55.803 -0.116 0.000 0.837 71 Q CB -1.197 27.555 28.738 0.024 0.000 0.902 71 Q HN 0.374 8.745 8.270 0.169 0.000 0.423 72 E N -0.471 119.722 120.200 -0.011 0.000 2.085 72 E HA -0.294 4.049 4.350 -0.013 0.000 0.194 72 E C 2.127 178.732 176.600 0.008 0.000 0.994 72 E CA 2.537 58.943 56.400 0.009 0.000 0.801 72 E CB -0.598 29.134 29.700 0.055 0.000 0.743 72 E HN 0.088 8.468 8.360 0.033 0.000 0.453 73 F N 1.158 121.046 119.950 -0.103 0.000 2.115 73 F HA -0.371 4.172 4.527 0.026 0.000 0.300 73 F C 1.644 177.374 175.800 -0.116 0.000 1.092 73 F CA 3.473 61.431 58.000 -0.071 0.000 1.245 73 F CB 0.248 39.203 39.000 -0.076 0.000 0.995 73 F HN 0.529 8.801 8.300 0.143 0.114 0.481 74 M N -3.042 116.400 119.600 -0.263 0.000 2.175 74 M HA -0.348 3.924 4.480 -0.345 0.000 0.264 74 M C 2.002 178.154 176.300 -0.246 0.000 1.063 74 M CA 1.720 56.830 55.300 -0.317 0.000 1.119 74 M CB -1.687 30.713 32.600 -0.333 0.000 1.377 74 M HN -0.445 7.586 8.290 -0.250 0.109 0.415 75 A N 0.911 123.630 122.820 -0.169 0.000 1.845 75 A HA -0.291 3.953 4.320 -0.127 0.000 0.215 75 A C 1.753 179.256 177.584 -0.136 0.000 1.195 75 A CA 3.106 55.072 52.037 -0.119 0.000 0.616 75 A CB -1.385 17.581 19.000 -0.057 0.000 0.832 75 A HN -0.045 7.876 8.150 -0.148 0.140 0.443 76 F N -0.526 119.267 119.950 -0.261 0.000 2.126 76 F HA -0.443 3.972 4.527 -0.186 0.000 0.299 76 F C 1.537 177.136 175.800 -0.334 0.000 1.096 76 F CA 3.956 61.796 58.000 -0.268 0.000 1.255 76 F CB 0.264 39.096 39.000 -0.280 0.000 0.997 76 F HN -0.110 8.199 8.300 0.015 0.000 0.479 77 V N -0.363 119.358 119.914 -0.322 0.000 2.287 77 V HA -0.606 3.333 4.120 -0.302 0.000 0.248 77 V C 1.760 177.674 176.094 -0.299 0.000 1.053 77 V CA 4.387 66.480 62.300 -0.345 0.000 1.027 77 V CB -0.468 31.137 31.823 -0.364 0.000 0.646 77 V HN -0.028 7.853 8.190 -0.371 0.085 0.447 78 S N -0.785 114.761 115.700 -0.257 0.000 2.368 78 S HA -0.292 4.068 4.470 -0.183 0.000 0.224 78 S C 2.494 176.942 174.600 -0.253 0.000 1.029 78 S CA 3.005 61.080 58.200 -0.210 0.000 0.988 78 S CB -0.166 62.938 63.200 -0.161 0.000 0.838 78 S HN 0.052 8.018 8.310 -0.248 0.196 0.462 79 M N 4.813 124.228 119.600 -0.308 0.000 2.106 79 M HA -0.369 3.962 4.480 -0.248 0.000 0.259 79 M C 2.213 178.280 176.300 -0.389 0.000 1.068 79 M CA 3.989 59.086 55.300 -0.338 0.000 1.100 79 M CB 0.056 32.413 32.600 -0.404 0.000 1.351 79 M HN 0.746 8.668 8.290 -0.297 0.189 0.404 80 V N -2.963 116.654 119.914 -0.494 0.000 2.594 80 V HA -0.482 3.403 4.120 -0.393 0.000 0.253 80 V C 1.765 177.689 176.094 -0.282 0.000 1.069 80 V CA 3.988 66.047 62.300 -0.402 0.000 1.082 80 V CB -0.479 31.109 31.823 -0.392 0.000 0.680 80 V HN 0.006 7.835 8.190 -0.592 0.005 0.469 81 T N 0.879 115.284 114.554 -0.249 0.000 2.814 81 T HA -0.147 4.100 4.350 -0.173 0.000 0.254 81 T C 1.375 175.965 174.700 -0.184 0.000 1.037 81 T CA 3.849 65.838 62.100 -0.186 0.000 1.143 81 T CB 0.051 68.829 68.868 -0.151 0.000 0.866 81 T HN 0.317 8.195 8.240 -0.270 0.201 0.431 82 T N -0.630 113.809 114.554 -0.192 0.000 3.035 82 T HA -0.207 4.043 4.350 -0.166 0.000 0.268 82 T C 1.332 175.877 174.700 -0.257 0.000 1.109 82 T CA 2.071 64.058 62.100 -0.189 0.000 1.119 82 T CB 0.293 69.069 68.868 -0.154 0.000 0.900 82 T HN -0.002 8.002 8.240 -0.198 0.116 0.503 83 A N -0.039 122.624 122.820 -0.262 0.000 1.872 83 A HA -0.016 4.147 4.320 -0.261 0.000 0.214 83 A C 0.429 177.808 177.584 -0.341 0.000 1.187 83 A CA 1.333 53.206 52.037 -0.273 0.000 0.614 83 A CB 0.244 19.105 19.000 -0.231 0.000 0.826 83 A HN 0.368 8.222 8.150 -0.254 0.144 0.442 84 C N -0.415 118.722 119.300 -0.271 0.000 2.576 84 C HA -0.072 4.297 4.460 -0.151 0.000 0.401 84 C C -0.374 174.482 174.990 -0.224 0.000 1.314 84 C CA 1.122 60.019 59.018 -0.203 0.000 1.855 84 C CB -0.204 27.442 27.740 -0.155 0.000 2.537 84 C HN -0.645 7.438 8.230 -0.245 0.000 0.578 85 H N 3.517 122.591 119.070 0.006 0.000 2.546 85 H HA 0.111 4.677 4.556 0.017 0.000 0.365 85 H C -0.088 175.287 175.328 0.077 0.000 1.220 85 H CA -0.123 55.944 56.048 0.032 0.000 1.386 85 H CB 1.436 31.219 29.762 0.034 0.000 1.510 85 H HN 0.192 8.508 8.280 0.059 0.000 0.591 86 E N 0.626 120.955 120.200 0.215 0.000 2.292 86 E HA -0.121 4.391 4.350 0.269 0.000 0.265 86 E C -0.377 176.343 176.600 0.200 0.000 1.093 86 E CA 0.586 57.118 56.400 0.220 0.000 0.922 86 E CB -0.148 29.657 29.700 0.175 0.000 1.001 86 E HN 0.440 8.928 8.360 0.213 0.000 0.444 87 F N 6.172 126.116 119.950 -0.010 0.000 2.695 87 F HA 0.153 4.639 4.527 -0.068 0.000 0.303 87 F C -0.316 175.325 175.800 -0.264 0.000 1.091 87 F CA -0.112 57.786 58.000 -0.169 0.000 1.300 87 F CB 0.904 39.730 39.000 -0.289 0.000 1.071 87 F HN 0.493 8.951 8.300 0.262 0.000 0.578 88 F N -2.511 117.496 119.950 0.095 0.000 2.773 88 F HA 0.057 4.628 4.527 0.073 0.000 0.304 88 F C -0.052 175.725 175.800 -0.039 0.000 1.129 88 F CA -0.038 57.987 58.000 0.043 0.000 1.378 88 F CB -0.932 38.106 39.000 0.063 0.000 1.095 88 F HN -0.385 8.042 8.300 0.316 0.062 0.565 89 E N -2.842 117.374 120.200 0.026 0.000 2.478 89 E HA -0.110 4.263 4.350 0.039 0.000 0.194 89 E C -0.300 176.274 176.600 -0.043 0.000 1.045 89 E CA 0.253 56.654 56.400 0.003 0.000 0.868 89 E CB 0.310 30.008 29.700 -0.003 0.000 0.885 89 E HN -0.081 8.152 8.360 -0.049 0.097 0.505 90 H N 0.714 119.623 119.070 -0.268 0.000 2.463 90 H HA 0.141 4.582 4.556 -0.192 0.000 0.332 90 H C -0.398 174.830 175.328 -0.166 0.000 1.127 90 H CA -0.548 55.336 56.048 -0.274 0.000 1.238 90 H CB 1.416 30.881 29.762 -0.495 0.000 1.478 90 H HN -0.841 7.252 8.280 -0.214 0.059 0.499 91 E N 0.000 119.712 120.200 -0.813 0.000 2.725 91 E HA 0.000 4.197 4.350 -0.255 0.000 0.291 91 E CA 0.000 56.108 56.400 -0.486 0.000 0.976 91 E CB 0.000 29.430 29.700 -0.450 0.000 0.812 91 E HN 0.000 7.725 8.360 -1.059 0.000 0.440