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 2pru_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DNDGDGECDF QEFMAFVAMV 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 4.464 4.470 -0.011 0.000 0.327 1 S C 0.000 174.597 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 E N 3.565 123.764 120.200 -0.002 0.000 2.051 2 E HA -0.119 4.233 4.350 0.004 0.000 0.192 2 E C 1.596 178.196 176.600 0.000 0.000 0.991 2 E CA 2.519 58.921 56.400 0.002 0.000 0.799 2 E CB -0.256 29.448 29.700 0.006 0.000 0.748 2 E HN 0.282 8.641 8.360 -0.002 0.000 0.449 3 L N -1.035 120.186 121.223 -0.003 0.000 2.307 3 L HA 0.092 4.430 4.340 -0.002 0.000 0.211 3 L C 1.759 178.618 176.870 -0.018 0.000 1.099 3 L CA 2.434 57.270 54.840 -0.006 0.000 0.816 3 L CB -0.847 41.210 42.059 -0.003 0.000 0.952 3 L HN -0.287 7.941 8.230 -0.003 0.000 0.455 4 E N 0.092 120.281 120.200 -0.018 0.000 2.049 4 E HA -0.412 3.919 4.350 -0.032 0.000 0.198 4 E C 1.847 178.429 176.600 -0.032 0.000 1.007 4 E CA 4.272 60.657 56.400 -0.026 0.000 0.809 4 E CB -0.267 29.420 29.700 -0.022 0.000 0.749 4 E HN 0.457 8.787 8.360 -0.013 0.022 0.450 5 K N -3.064 117.322 120.400 -0.023 0.000 2.211 5 K HA -0.243 4.059 4.320 -0.029 0.000 0.203 5 K C 2.079 178.661 176.600 -0.030 0.000 1.050 5 K CA 2.753 59.026 56.287 -0.024 0.000 0.945 5 K CB -0.520 31.972 32.500 -0.012 0.000 0.732 5 K HN 0.030 8.163 8.250 -0.017 0.107 0.451 6 A N 0.741 123.544 122.820 -0.028 0.000 1.855 6 A HA -0.214 4.088 4.320 -0.029 0.000 0.215 6 A C 2.097 179.641 177.584 -0.067 0.000 1.191 6 A CA 2.821 54.837 52.037 -0.035 0.000 0.613 6 A CB -0.879 18.109 19.000 -0.020 0.000 0.829 6 A HN -0.567 7.435 8.150 -0.022 0.136 0.442 7 M N -1.053 118.504 119.600 -0.070 0.000 2.117 7 M HA -0.287 4.121 4.480 -0.121 0.000 0.262 7 M C 2.177 178.402 176.300 -0.125 0.000 1.065 7 M CA 2.684 57.922 55.300 -0.103 0.000 1.114 7 M CB -0.272 32.274 32.600 -0.089 0.000 1.361 7 M HN -0.287 7.971 8.290 -0.053 0.000 0.408 8 V N -1.028 118.829 119.914 -0.094 0.000 2.343 8 V HA -0.517 3.540 4.120 -0.104 0.000 0.247 8 V C 1.337 177.378 176.094 -0.088 0.000 1.051 8 V CA 4.601 66.847 62.300 -0.090 0.000 1.036 8 V CB -0.967 30.816 31.823 -0.066 0.000 0.654 8 V HN -0.264 7.881 8.190 -0.075 0.000 0.451 9 A N -0.166 122.608 122.820 -0.076 0.000 1.877 9 A HA -0.345 3.956 4.320 -0.032 0.000 0.216 9 A C 2.022 179.545 177.584 -0.101 0.000 1.186 9 A CA 3.296 55.298 52.037 -0.058 0.000 0.620 9 A CB -0.887 18.092 19.000 -0.036 0.000 0.822 9 A HN -0.527 7.581 8.150 -0.070 0.000 0.443 10 L N -2.733 118.364 121.223 -0.211 0.000 2.043 10 L HA -0.469 3.474 4.340 -0.661 0.000 0.212 10 L C 2.678 179.291 176.870 -0.428 0.000 1.075 10 L CA 3.288 57.832 54.840 -0.494 0.000 0.752 10 L CB -0.269 41.489 42.059 -0.503 0.000 0.891 10 L HN -0.594 7.529 8.230 -0.178 0.000 0.432 11 I N -1.941 118.483 120.570 -0.243 0.000 2.277 11 I HA -0.492 3.577 4.170 -0.168 0.000 0.243 11 I C 1.723 177.877 176.117 0.063 0.000 1.094 11 I CA 3.993 65.212 61.300 -0.135 0.000 1.393 11 I CB -0.058 37.826 38.000 -0.193 0.000 1.078 11 I HN -0.682 7.384 8.210 -0.224 0.010 0.417 12 D N 0.102 120.512 120.400 0.016 0.000 2.183 12 D HA -0.207 4.459 4.640 0.044 0.000 0.203 12 D C 2.376 178.773 176.300 0.161 0.000 0.969 12 D CA 3.390 57.414 54.000 0.041 0.000 0.842 12 D CB 0.315 41.081 40.800 -0.057 0.000 0.957 12 D HN 0.225 8.461 8.370 -0.047 0.106 0.484 13 V N -0.517 119.500 119.914 0.171 0.000 2.515 13 V HA -0.402 3.859 4.120 0.236 0.000 0.250 13 V C 1.130 177.431 176.094 0.344 0.000 1.058 13 V CA 3.962 66.412 62.300 0.250 0.000 1.064 13 V CB -0.196 31.768 31.823 0.235 0.000 0.675 13 V HN 0.123 8.373 8.190 0.101 0.000 0.461 14 F N 0.361 120.456 119.950 0.241 0.000 2.134 14 F HA -0.427 4.217 4.527 0.196 0.000 0.299 14 F C 2.015 177.945 175.800 0.216 0.000 1.097 14 F CA 3.497 61.651 58.000 0.257 0.000 1.264 14 F CB 0.233 39.412 39.000 0.299 0.000 1.001 14 F HN -0.920 7.557 8.300 0.453 0.095 0.479 15 H N 0.068 119.308 119.070 0.283 0.000 2.387 15 H HA -0.421 4.214 4.556 0.132 0.000 0.299 15 H C 1.175 176.552 175.328 0.080 0.000 1.099 15 H CA 2.924 59.059 56.048 0.146 0.000 1.315 15 H CB 0.254 30.088 29.762 0.120 0.000 1.380 15 H HN -0.248 8.270 8.280 0.514 0.070 0.513 16 Q N -4.480 115.508 119.800 0.312 0.000 2.124 16 Q HA -0.213 4.247 4.340 0.199 0.000 0.202 16 Q C 0.781 176.841 176.000 0.100 0.000 0.977 16 Q CA 1.204 57.137 55.803 0.217 0.000 0.850 16 Q CB 0.239 29.122 28.738 0.242 0.000 0.901 16 Q HN -0.590 7.783 8.270 0.366 0.116 0.429 17 Y N -0.887 119.351 120.300 -0.104 0.000 2.457 17 Y HA -0.118 4.358 4.550 -0.123 0.000 0.341 17 Y C 1.377 177.155 175.900 -0.205 0.000 1.240 17 Y CA 0.064 58.061 58.100 -0.172 0.000 1.437 17 Y CB 0.221 38.538 38.460 -0.238 0.000 1.328 17 Y HN -0.868 7.641 8.280 0.381 0.000 0.588 18 S N 1.642 117.280 115.700 -0.103 0.000 2.851 18 S HA -0.130 4.266 4.470 -0.122 0.000 0.227 18 S C -0.103 174.432 174.600 -0.108 0.000 0.958 18 S CA 0.827 58.957 58.200 -0.116 0.000 0.990 18 S CB -0.779 62.349 63.200 -0.121 0.000 0.790 18 S HN 0.616 8.840 8.310 -0.145 0.000 0.509 19 G N -1.503 107.215 108.800 -0.138 0.000 3.274 19 G HA2 0.368 4.269 3.960 -0.097 0.000 0.250 19 G HA3 0.368 4.245 3.960 -0.137 0.000 0.250 19 G C 0.375 175.165 174.900 -0.183 0.000 1.024 19 G CA -0.166 44.850 45.100 -0.139 0.000 0.840 19 G HN -0.643 7.435 8.290 -0.153 0.120 0.522 20 R N -0.288 120.064 120.500 -0.247 0.000 2.200 20 R HA -0.242 3.931 4.340 -0.278 0.000 0.234 20 R C -0.061 175.975 176.300 -0.439 0.000 1.127 20 R CA 1.959 57.873 56.100 -0.311 0.000 0.989 20 R CB -0.717 29.405 30.300 -0.296 0.000 0.869 20 R HN -0.693 7.383 8.270 -0.223 0.060 0.459 21 E N -3.502 116.556 120.200 -0.237 0.000 2.717 21 E HA 0.016 4.302 4.350 -0.107 0.000 0.204 21 E C 1.437 178.040 176.600 0.005 0.000 0.911 21 E CA 0.312 56.652 56.400 -0.100 0.000 1.370 21 E CB 0.129 29.803 29.700 -0.043 0.000 1.315 21 E HN -0.334 7.877 8.360 -0.177 0.043 0.643 22 G N -0.643 108.138 108.800 -0.031 0.000 2.432 22 G HA2 -0.246 3.717 3.960 0.004 0.000 0.219 22 G HA3 -0.246 3.698 3.960 -0.027 0.000 0.219 22 G C 0.346 175.247 174.900 0.003 0.000 1.135 22 G CA 1.240 46.333 45.100 -0.011 0.000 0.767 22 G HN 0.277 8.527 8.290 -0.068 0.000 0.550 23 D N 1.018 121.418 120.400 -0.001 0.000 2.162 23 D HA -0.076 4.569 4.640 0.010 0.000 0.252 23 D C 0.626 176.957 176.300 0.053 0.000 1.095 23 D CA 1.740 55.749 54.000 0.015 0.000 0.928 23 D CB 0.807 41.605 40.800 -0.003 0.000 0.989 23 D HN -0.734 7.595 8.370 -0.024 0.027 0.401 24 K N -2.972 117.479 120.400 0.086 0.000 2.478 24 K HA 0.121 4.500 4.320 0.099 0.000 0.205 24 K C -0.327 176.403 176.600 0.216 0.000 1.033 24 K CA -1.094 55.267 56.287 0.122 0.000 1.091 24 K CB 0.059 32.626 32.500 0.111 0.000 0.844 24 K HN 0.012 8.311 8.250 0.081 0.000 0.507 25 H N -5.343 113.780 119.070 0.088 0.000 3.237 25 H HA -0.410 4.314 4.556 0.087 -0.116 0.231 25 H C -2.056 173.415 175.328 0.239 0.000 1.148 25 H CA 1.831 57.952 56.048 0.121 0.000 1.155 25 H CB -0.780 29.047 29.762 0.108 0.000 1.210 25 H HN 0.046 8.309 8.280 0.138 0.099 0.317 26 K N -6.636 113.927 120.400 0.271 0.000 2.533 26 K HA 0.451 5.177 4.320 0.678 0.000 0.284 26 K C -2.541 174.173 176.600 0.190 0.000 1.025 26 K CA -1.532 55.022 56.287 0.445 0.000 0.900 26 K CB 4.919 37.704 32.500 0.476 0.000 1.519 26 K HN -0.665 7.732 8.250 0.183 -0.037 0.432 27 L N -0.489 120.844 121.223 0.184 0.000 2.342 27 L HA 0.296 4.721 4.340 -0.024 -0.100 0.271 27 L C -0.668 176.225 176.870 0.039 0.000 1.008 27 L CA -1.842 52.998 54.840 -0.001 0.000 0.818 27 L CB 2.254 44.208 42.059 -0.175 0.000 1.296 27 L HN 0.325 8.834 8.230 0.464 0.000 0.427 28 K N 0.270 120.668 120.400 -0.003 0.000 2.440 28 K HA -0.172 4.151 4.320 0.005 0.000 0.270 28 K C 1.604 178.168 176.600 -0.060 0.000 0.980 28 K CA 0.128 56.405 56.287 -0.017 0.000 0.953 28 K CB -0.006 32.479 32.500 -0.026 0.000 0.925 28 K HN 0.482 8.818 8.250 -0.012 -0.093 0.497 29 K N 2.095 122.446 120.400 -0.083 0.000 2.283 29 K HA -0.278 3.920 4.320 -0.203 0.000 0.202 29 K C 1.672 178.153 176.600 -0.199 0.000 1.048 29 K CA 3.305 59.482 56.287 -0.183 0.000 0.948 29 K CB -0.252 32.106 32.500 -0.237 0.000 0.742 29 K HN 0.149 8.366 8.250 -0.055 0.000 0.458 30 S N -1.446 114.177 115.700 -0.128 0.000 2.419 30 S HA -0.303 4.097 4.470 -0.116 0.000 0.233 30 S C 0.917 175.454 174.600 -0.104 0.000 1.016 30 S CA 3.392 61.528 58.200 -0.107 0.000 0.974 30 S CB -0.243 62.916 63.200 -0.069 0.000 0.786 30 S HN 0.220 8.439 8.310 -0.096 0.034 0.492 31 E N -0.157 119.979 120.200 -0.105 0.000 2.230 31 E HA -0.067 4.254 4.350 -0.047 0.000 0.192 31 E C 2.013 178.524 176.600 -0.148 0.000 0.987 31 E CA 0.941 57.290 56.400 -0.084 0.000 0.841 31 E CB -0.242 29.416 29.700 -0.070 0.000 0.783 31 E HN -0.485 7.670 8.360 -0.106 0.142 0.481 32 L N 0.775 121.858 121.223 -0.233 0.000 2.131 32 L HA -0.233 3.835 4.340 -0.453 0.000 0.210 32 L C 1.186 177.877 176.870 -0.298 0.000 1.092 32 L CA 2.271 56.901 54.840 -0.351 0.000 0.759 32 L CB -0.629 41.202 42.059 -0.381 0.000 0.903 32 L HN -0.634 7.342 8.230 -0.207 0.130 0.435 33 K N -0.052 120.213 120.400 -0.226 0.000 2.020 33 K HA -0.425 3.789 4.320 -0.176 0.000 0.212 33 K C 2.044 178.580 176.600 -0.106 0.000 1.050 33 K CA 4.107 60.298 56.287 -0.161 0.000 0.929 33 K CB -0.479 31.948 32.500 -0.123 0.000 0.714 33 K HN -0.400 7.694 8.250 -0.219 0.024 0.443 34 E N -1.636 118.523 120.200 -0.068 0.000 2.106 34 E HA -0.314 4.027 4.350 -0.014 0.000 0.192 34 E C 2.590 179.198 176.600 0.014 0.000 0.984 34 E CA 2.461 58.860 56.400 -0.003 0.000 0.806 34 E CB -0.332 29.397 29.700 0.049 0.000 0.750 34 E HN -0.687 7.628 8.360 -0.074 0.000 0.458 35 L N 0.518 121.697 121.223 -0.073 0.000 1.994 35 L HA -0.225 4.087 4.340 -0.046 0.000 0.208 35 L C 1.724 178.494 176.870 -0.167 0.000 1.071 35 L CA 2.778 57.484 54.840 -0.224 0.000 0.745 35 L CB 0.092 41.753 42.059 -0.663 0.000 0.892 35 L HN -0.651 7.413 8.230 -0.121 0.093 0.431 36 I N -6.863 113.600 120.570 -0.179 0.000 2.493 36 I HA -0.400 3.714 4.170 -0.095 0.000 0.254 36 I C 1.460 177.534 176.117 -0.071 0.000 1.160 36 I CA 2.883 64.117 61.300 -0.110 0.000 1.445 36 I CB -0.900 37.044 38.000 -0.094 0.000 1.086 36 I HN 0.089 8.167 8.210 -0.219 0.000 0.433 37 N N -1.144 117.516 118.700 -0.067 0.000 2.149 37 N HA -0.429 4.296 4.740 -0.025 0.000 0.188 37 N C 0.520 175.957 175.510 -0.122 0.000 1.019 37 N CA 3.027 56.045 53.050 -0.053 0.000 0.857 37 N CB 0.369 38.839 38.487 -0.028 0.000 0.997 37 N HN -0.196 8.113 8.380 -0.076 0.026 0.426 38 N N -1.986 116.636 118.700 -0.129 0.000 2.765 38 N HA 0.146 4.836 4.740 -0.342 -0.155 0.230 38 N C 0.878 176.270 175.510 -0.197 0.000 1.022 38 N CA 0.754 53.676 53.050 -0.212 0.000 1.106 38 N CB 1.728 40.122 38.487 -0.154 0.000 1.527 38 N HN -0.691 7.622 8.380 -0.083 0.016 0.507 39 E N 1.610 121.744 120.200 -0.110 0.000 1.979 39 E HA 0.110 4.376 4.350 -0.139 0.000 0.285 39 E C -0.626 175.960 176.600 -0.023 0.000 1.188 39 E CA -0.469 55.887 56.400 -0.075 0.000 1.214 39 E CB -1.518 28.176 29.700 -0.009 0.000 1.210 39 E HN -0.134 8.186 8.360 -0.067 0.000 0.477 40 L N 1.819 123.021 121.223 -0.035 0.000 2.775 40 L HA 0.318 4.692 4.340 0.055 0.000 0.175 40 L C -0.518 176.366 176.870 0.023 0.000 1.110 40 L CA 1.029 55.879 54.840 0.016 0.000 0.862 40 L CB 1.697 43.761 42.059 0.009 0.000 1.381 40 L HN 0.211 8.301 8.230 -0.087 0.088 0.499 41 S N -4.085 111.625 115.700 0.015 0.000 2.530 41 S HA 0.213 4.732 4.470 0.081 0.000 0.203 41 S C -0.562 174.130 174.600 0.154 0.000 0.787 41 S CA 0.357 58.605 58.200 0.081 0.000 1.015 41 S CB 0.751 64.006 63.200 0.092 0.000 1.687 41 S HN -0.145 8.157 8.310 -0.013 0.000 0.484 42 H N 0.168 119.184 119.070 -0.089 0.000 4.803 42 H HA -0.557 3.858 4.556 -0.349 -0.067 0.060 42 H C -0.291 174.729 175.328 -0.514 0.000 0.602 42 H CA 4.364 60.251 56.048 -0.269 0.000 0.950 42 H CB -0.876 28.836 29.762 -0.083 0.000 0.516 42 H HN 0.066 8.242 8.280 -0.174 0.000 0.809 43 F N -3.006 117.045 119.950 0.168 0.000 1.941 43 F HA 0.279 4.853 4.527 0.078 0.000 0.230 43 F C -0.243 175.598 175.800 0.068 0.000 1.181 43 F CA -0.035 58.021 58.000 0.094 0.000 1.294 43 F CB 2.403 41.450 39.000 0.077 0.000 1.748 43 F HN -0.527 7.907 8.300 0.303 0.048 0.419 44 L N -1.744 119.654 121.223 0.291 0.000 3.052 44 L HA -0.231 4.194 4.340 0.142 0.000 0.652 44 L C -1.789 175.163 176.870 0.137 0.000 1.019 44 L CA 0.470 55.408 54.840 0.164 0.000 1.317 44 L CB -0.897 41.232 42.059 0.117 0.000 1.728 44 L HN 0.121 8.564 8.230 0.356 0.000 0.839 45 E N -0.027 120.238 120.200 0.107 0.000 2.715 45 E HA 0.123 4.521 4.350 0.080 0.000 0.224 45 E C -0.663 175.964 176.600 0.045 0.000 0.962 45 E CA 0.205 56.650 56.400 0.075 0.000 1.145 45 E CB 0.763 30.499 29.700 0.060 0.000 1.083 45 E HN 0.309 8.727 8.360 0.097 0.000 0.506 46 E N -2.310 117.918 120.200 0.045 0.000 2.676 46 E HA 0.107 4.472 4.350 0.025 0.000 0.225 46 E C 0.084 176.706 176.600 0.036 0.000 0.944 46 E CA 0.122 56.541 56.400 0.031 0.000 1.156 46 E CB 1.413 31.125 29.700 0.020 0.000 1.117 46 E HN -0.241 8.253 8.360 0.058 -0.099 0.523 47 I N 1.181 121.778 120.570 0.045 0.000 3.325 47 I HA -0.037 4.158 4.170 0.042 0.000 0.237 47 I C 1.048 177.193 176.117 0.046 0.000 1.068 47 I CA 1.327 62.655 61.300 0.046 0.000 1.511 47 I CB 1.067 39.099 38.000 0.054 0.000 1.409 47 I HN 0.096 8.893 8.210 0.051 -0.557 0.464 48 K N -2.671 117.758 120.400 0.049 0.000 2.648 48 K HA 0.114 4.461 4.320 0.045 0.000 0.194 48 K C 1.417 178.045 176.600 0.046 0.000 1.721 48 K CA 0.938 57.254 56.287 0.048 0.000 1.183 48 K CB 0.399 32.933 32.500 0.055 0.000 1.618 48 K HN -0.298 7.983 8.250 0.051 0.000 0.595 49 E N 0.453 120.682 120.200 0.048 0.000 2.209 49 E HA -0.246 4.259 4.350 0.045 -0.127 0.196 49 E C 1.101 177.731 176.600 0.050 0.000 0.993 49 E CA 2.666 59.095 56.400 0.049 0.000 0.819 49 E CB -1.461 28.271 29.700 0.054 0.000 0.745 49 E HN 0.591 8.981 8.360 0.050 0.000 0.477 50 Q N -1.509 118.321 119.800 0.049 0.000 2.248 50 Q HA -0.318 4.052 4.340 0.051 0.000 0.208 50 Q C 2.392 178.416 176.000 0.040 0.000 0.984 50 Q CA 2.585 58.416 55.803 0.046 0.000 0.875 50 Q CB -1.183 27.580 28.738 0.041 0.000 0.910 50 Q HN 0.480 8.741 8.270 0.049 0.039 0.433 51 E N -0.069 120.153 120.200 0.038 0.000 2.033 51 E HA -0.197 4.172 4.350 0.031 0.000 0.189 51 E C 1.932 178.554 176.600 0.038 0.000 0.979 51 E CA 2.348 58.768 56.400 0.034 0.000 0.802 51 E CB 0.291 30.011 29.700 0.032 0.000 0.763 51 E HN -0.435 7.915 8.360 0.040 0.034 0.449 52 V N 0.677 120.617 119.914 0.042 0.000 2.407 52 V HA -0.453 3.693 4.120 0.044 0.000 0.248 52 V C 2.264 178.395 176.094 0.062 0.000 1.055 52 V CA 3.955 66.284 62.300 0.048 0.000 1.049 52 V CB -0.045 31.805 31.823 0.044 0.000 0.662 52 V HN -0.743 7.405 8.190 0.041 0.067 0.455 53 V N -0.519 119.429 119.914 0.058 0.000 2.332 53 V HA -0.594 3.567 4.120 0.069 0.000 0.248 53 V C 1.293 177.415 176.094 0.046 0.000 1.055 53 V CA 5.611 67.945 62.300 0.057 0.000 1.038 53 V CB -0.615 31.238 31.823 0.051 0.000 0.651 53 V HN 0.782 8.879 8.190 0.053 0.125 0.450 54 D N -0.754 119.671 120.400 0.041 0.000 2.097 54 D HA -0.320 4.336 4.640 0.026 0.000 0.197 54 D C 1.963 178.285 176.300 0.036 0.000 0.984 54 D CA 3.607 57.626 54.000 0.032 0.000 0.826 54 D CB -0.005 40.812 40.800 0.028 0.000 0.973 54 D HN -0.545 7.751 8.370 0.041 0.099 0.460 55 K N -0.276 120.151 120.400 0.045 0.000 2.097 55 K HA -0.260 4.085 4.320 0.042 0.000 0.206 55 K C 2.941 179.590 176.600 0.081 0.000 1.049 55 K CA 3.002 59.320 56.287 0.052 0.000 0.933 55 K CB 0.085 32.612 32.500 0.045 0.000 0.717 55 K HN -0.559 7.717 8.250 0.044 0.000 0.442 56 V N 2.370 122.348 119.914 0.107 0.000 2.295 56 V HA -0.423 3.870 4.120 0.288 0.000 0.246 56 V C 2.064 178.198 176.094 0.068 0.000 1.049 56 V CA 4.094 66.499 62.300 0.174 0.000 1.024 56 V CB 0.163 32.115 31.823 0.214 0.000 0.648 56 V HN 0.709 8.831 8.190 0.091 0.122 0.447 57 M N -2.297 117.316 119.600 0.021 0.000 2.202 57 M HA -0.412 4.031 4.480 -0.063 0.000 0.262 57 M C 2.549 178.843 176.300 -0.010 0.000 1.063 57 M CA 2.064 57.352 55.300 -0.020 0.000 1.097 57 M CB -1.788 30.804 32.600 -0.012 0.000 1.382 57 M HN 0.226 8.348 8.290 0.034 0.188 0.413 58 E N -0.570 119.640 120.200 0.017 0.000 2.015 58 E HA -0.235 4.120 4.350 0.009 0.000 0.191 58 E C 2.393 179.011 176.600 0.030 0.000 0.991 58 E CA 3.160 59.572 56.400 0.020 0.000 0.802 58 E CB -0.326 29.391 29.700 0.027 0.000 0.759 58 E HN -0.164 8.202 8.360 0.029 0.011 0.447 59 T N 0.959 115.554 114.554 0.068 0.000 2.746 59 T HA -0.311 4.085 4.350 0.077 0.000 0.267 59 T C 2.090 176.848 174.700 0.095 0.000 1.039 59 T CA 3.691 65.855 62.100 0.107 0.000 1.142 59 T CB -0.283 68.692 68.868 0.179 0.000 0.866 59 T HN -0.214 8.075 8.240 0.081 0.000 0.444 60 L N 1.208 122.444 121.223 0.022 0.000 1.990 60 L HA -0.417 3.748 4.340 -0.292 0.000 0.213 60 L C 1.069 177.875 176.870 -0.107 0.000 1.072 60 L CA 4.384 59.113 54.840 -0.186 0.000 0.755 60 L CB -0.338 41.521 42.059 -0.333 0.000 0.889 60 L HN 0.615 8.759 8.230 0.047 0.115 0.432 61 D N -3.049 117.311 120.400 -0.067 0.000 2.123 61 D HA -0.270 4.333 4.640 -0.061 0.000 0.200 61 D C 1.067 177.356 176.300 -0.020 0.000 0.976 61 D CA 2.883 56.856 54.000 -0.046 0.000 0.831 61 D CB 0.332 41.111 40.800 -0.035 0.000 0.974 61 D HN -0.643 7.694 8.370 -0.056 0.000 0.469 62 N N -2.042 116.658 118.700 -0.001 0.000 2.173 62 N HA -0.154 4.589 4.740 0.004 0.000 0.184 62 N C 1.259 176.779 175.510 0.017 0.000 1.025 62 N CA 2.100 55.156 53.050 0.010 0.000 0.852 62 N CB 0.575 39.072 38.487 0.018 0.000 0.998 62 N HN -0.352 7.953 8.380 0.003 0.077 0.427 63 D N -1.083 119.338 120.400 0.034 0.000 2.213 63 D HA 0.005 4.667 4.640 0.037 0.000 0.205 63 D C 1.755 178.079 176.300 0.040 0.000 0.961 63 D CA 1.666 55.695 54.000 0.048 0.000 0.853 63 D CB 0.936 41.790 40.800 0.089 0.000 0.967 63 D HN 0.191 8.473 8.370 0.043 0.114 0.496 64 G N -1.394 107.419 108.800 0.022 0.000 3.471 64 G HA2 0.021 3.999 3.960 0.029 0.000 0.254 64 G HA3 0.021 4.038 3.960 -0.027 -0.073 0.254 64 G C -0.763 174.135 174.900 -0.002 0.000 1.199 64 G CA -0.257 44.846 45.100 0.005 0.000 1.683 64 G HN -0.383 7.913 8.290 0.009 0.000 0.625 65 D N 1.134 121.538 120.400 0.007 0.000 2.249 65 D HA -0.085 4.554 4.640 -0.002 0.000 0.205 65 D C 0.850 177.157 176.300 0.010 0.000 0.962 65 D CA 1.773 55.776 54.000 0.005 0.000 0.860 65 D CB 0.382 41.186 40.800 0.006 0.000 0.955 65 D HN -0.186 8.087 8.370 0.014 0.105 0.505 66 G N -1.088 107.722 108.800 0.017 0.000 2.508 66 G HA2 -0.060 3.912 3.960 0.020 0.000 0.212 66 G HA3 -0.060 3.914 3.960 0.023 0.000 0.212 66 G C -2.048 172.870 174.900 0.031 0.000 1.206 66 G CA 0.738 45.851 45.100 0.023 0.000 0.822 66 G HN -0.085 8.186 8.290 0.019 0.030 0.550 67 E N -4.506 115.716 120.200 0.038 0.000 2.429 67 E HA 0.088 4.470 4.350 0.054 0.000 0.277 67 E C -2.867 173.771 176.600 0.063 0.000 1.130 67 E CA -1.412 55.022 56.400 0.057 0.000 0.875 67 E CB 1.745 31.490 29.700 0.075 0.000 1.443 67 E HN -0.799 7.582 8.360 0.035 0.000 0.444 68 C N 2.002 121.361 119.300 0.099 0.000 2.397 68 C HA 0.579 5.288 4.460 0.105 -0.186 0.325 68 C C -1.495 173.585 174.990 0.150 0.000 1.201 68 C CA -1.689 57.399 59.018 0.115 0.000 1.377 68 C CB 2.535 30.325 27.740 0.084 0.000 2.038 68 C HN 0.340 8.651 8.230 0.135 0.000 0.457 69 D N 6.639 127.069 120.400 0.050 0.000 2.388 69 D HA 0.111 4.712 4.640 -0.065 0.000 0.254 69 D C 1.305 177.559 176.300 -0.078 0.000 1.111 69 D CA -1.242 52.692 54.000 -0.109 0.000 0.993 69 D CB 2.810 43.427 40.800 -0.306 0.000 1.118 69 D HN 0.186 8.945 8.370 0.046 -0.362 0.502 70 F N -0.469 119.419 119.950 -0.104 0.000 2.365 70 F HA -0.241 4.325 4.527 0.065 0.000 0.300 70 F C 1.364 177.166 175.800 0.004 0.000 1.090 70 F CA 2.267 60.208 58.000 -0.099 0.000 1.408 70 F CB -0.648 38.172 39.000 -0.300 0.000 1.060 70 F HN 0.291 8.274 8.300 -0.529 0.000 0.534 71 Q N 0.387 119.967 119.800 -0.365 0.000 2.119 71 Q HA -0.310 4.005 4.340 -0.041 0.000 0.201 71 Q C 2.362 178.352 176.000 -0.017 0.000 0.972 71 Q CA 3.142 58.837 55.803 -0.180 0.000 0.847 71 Q CB -0.541 28.005 28.738 -0.321 0.000 0.903 71 Q HN 0.336 8.409 8.270 -0.938 -0.366 0.433 72 E N 0.030 120.251 120.200 0.035 0.000 2.230 72 E HA -0.211 4.171 4.350 0.054 0.000 0.192 72 E C 2.131 178.953 176.600 0.369 0.000 0.987 72 E CA 1.907 58.409 56.400 0.169 0.000 0.841 72 E CB -0.263 29.580 29.700 0.239 0.000 0.783 72 E HN -0.674 7.543 8.360 -0.027 0.127 0.481 73 F N 2.980 123.021 119.950 0.151 0.000 2.065 73 F HA -0.403 4.227 4.527 0.172 0.000 0.298 73 F C 1.438 177.314 175.800 0.127 0.000 1.112 73 F CA 3.113 61.205 58.000 0.152 0.000 1.212 73 F CB -0.018 39.055 39.000 0.121 0.000 0.975 73 F HN 0.258 8.590 8.300 0.357 0.182 0.476 74 M N -0.717 119.098 119.600 0.358 0.000 2.086 74 M HA -0.477 4.121 4.480 0.197 0.000 0.261 74 M C 1.394 177.768 176.300 0.124 0.000 1.067 74 M CA 2.761 58.172 55.300 0.185 0.000 1.116 74 M CB -0.381 32.270 32.600 0.085 0.000 1.348 74 M HN -0.212 8.264 8.290 0.309 0.000 0.407 75 A N -0.517 122.345 122.820 0.070 0.000 1.859 75 A HA -0.378 3.888 4.320 -0.090 0.000 0.217 75 A C 2.045 179.563 177.584 -0.111 0.000 1.198 75 A CA 3.085 55.071 52.037 -0.085 0.000 0.629 75 A CB -1.142 17.727 19.000 -0.219 0.000 0.830 75 A HN -0.355 7.785 8.150 0.101 0.071 0.446 76 F N -2.606 117.359 119.950 0.025 0.000 2.102 76 F HA -0.314 4.211 4.527 -0.003 0.000 0.298 76 F C 2.144 177.951 175.800 0.012 0.000 1.105 76 F CA 4.542 62.546 58.000 0.006 0.000 1.239 76 F CB -0.220 38.772 39.000 -0.015 0.000 0.991 76 F HN 0.192 8.520 8.300 0.227 0.108 0.474 77 V N -0.077 119.966 119.914 0.214 0.000 2.548 77 V HA -0.447 3.744 4.120 0.118 0.000 0.249 77 V C 0.631 176.768 176.094 0.072 0.000 1.055 77 V CA 2.480 64.863 62.300 0.138 0.000 1.065 77 V CB -0.561 31.365 31.823 0.171 0.000 0.681 77 V HN -0.618 7.733 8.190 0.268 0.000 0.462 78 A N 0.453 123.300 122.820 0.045 0.000 1.930 78 A HA -0.247 4.062 4.320 -0.018 0.000 0.215 78 A C 1.993 179.550 177.584 -0.046 0.000 1.176 78 A CA 3.204 55.231 52.037 -0.016 0.000 0.632 78 A CB -0.215 18.762 19.000 -0.037 0.000 0.819 78 A HN 0.269 8.442 8.150 0.065 0.016 0.445 79 M N -0.978 118.593 119.600 -0.047 0.000 2.175 79 M HA -0.031 4.400 4.480 -0.080 0.000 0.264 79 M C 2.171 178.461 176.300 -0.016 0.000 1.063 79 M CA 3.101 58.364 55.300 -0.062 0.000 1.119 79 M CB 0.388 32.921 32.600 -0.111 0.000 1.377 79 M HN 0.188 8.347 8.290 -0.041 0.106 0.415 80 V N -4.576 115.352 119.914 0.024 0.000 2.515 80 V HA -0.277 3.868 4.120 0.041 0.000 0.250 80 V C 1.251 177.360 176.094 0.025 0.000 1.058 80 V CA 3.272 65.597 62.300 0.041 0.000 1.064 80 V CB -0.856 31.008 31.823 0.068 0.000 0.675 80 V HN -0.122 8.094 8.190 0.044 0.000 0.461 81 T N -1.421 113.138 114.554 0.008 0.000 3.023 81 T HA -0.139 4.215 4.350 0.008 0.000 0.266 81 T C 0.526 175.214 174.700 -0.020 0.000 1.093 81 T CA 3.017 65.112 62.100 -0.008 0.000 1.129 81 T CB 0.184 69.035 68.868 -0.029 0.000 0.899 81 T HN -0.525 7.609 8.240 0.007 0.110 0.491 82 T N -3.217 111.317 114.554 -0.034 0.000 3.479 82 T HA 0.041 4.384 4.350 -0.012 0.000 0.197 82 T C -1.157 173.542 174.700 -0.003 0.000 0.912 82 T CA -0.269 61.809 62.100 -0.037 0.000 1.281 82 T CB 1.368 70.163 68.868 -0.122 0.000 1.588 82 T HN -0.918 7.130 8.240 -0.034 0.171 0.389 83 A N 0.561 123.367 122.820 -0.024 0.000 1.978 83 A HA -0.261 4.042 4.320 -0.028 0.000 0.260 83 A C -0.808 176.789 177.584 0.021 0.000 1.340 83 A CA 1.297 53.328 52.037 -0.009 0.000 0.740 83 A CB -1.894 17.104 19.000 -0.004 0.000 1.189 83 A HN 0.552 8.670 8.150 -0.055 0.000 0.299 84 C N -3.650 115.670 119.300 0.033 0.000 4.169 84 C HA 0.082 4.565 4.460 0.038 0.000 0.419 84 C C -0.826 174.229 174.990 0.108 0.000 1.114 84 C CA 0.033 59.088 59.018 0.062 0.000 2.201 84 C CB 0.807 28.610 27.740 0.105 0.000 2.652 84 C HN 0.007 8.246 8.230 0.015 0.000 0.398 85 H N 2.030 121.087 119.070 -0.023 0.000 2.859 85 H HA 0.086 4.615 4.556 -0.045 0.000 0.125 85 H C -0.536 174.778 175.328 -0.023 0.000 1.201 85 H CA 0.449 56.478 56.048 -0.031 0.000 1.150 85 H CB 1.495 31.226 29.762 -0.051 0.000 0.781 85 H HN 0.162 8.521 8.280 0.133 0.000 0.238 86 E N -1.177 119.077 120.200 0.091 0.000 3.555 86 E HA 0.078 4.289 4.350 -0.232 0.000 0.221 86 E C -0.320 176.190 176.600 -0.148 0.000 1.206 86 E CA -0.294 56.045 56.400 -0.101 0.000 1.290 86 E CB 0.055 29.731 29.700 -0.040 0.000 2.882 86 E HN -0.018 8.511 8.360 0.282 0.000 0.845 87 F N -0.442 119.618 119.950 0.185 0.000 2.641 87 F HA 0.337 4.968 4.527 0.174 0.000 0.302 87 F C 0.697 176.619 175.800 0.204 0.000 1.098 87 F CA -0.859 57.249 58.000 0.180 0.000 1.318 87 F CB 0.349 39.432 39.000 0.139 0.000 1.035 87 F HN -0.022 8.552 8.300 0.457 0.000 0.551 88 F N 2.461 122.553 119.950 0.236 0.000 2.115 88 F HA -0.396 4.224 4.527 0.154 0.000 0.300 88 F C 0.544 176.420 175.800 0.127 0.000 1.092 88 F CA 3.258 61.353 58.000 0.160 0.000 1.245 88 F CB 0.281 39.350 39.000 0.115 0.000 0.995 88 F HN -0.582 8.064 8.300 0.493 -0.050 0.481 89 E N -3.575 116.704 120.200 0.132 0.000 2.489 89 E HA -0.121 4.131 4.350 -0.163 0.000 0.193 89 E C -0.222 176.438 176.600 0.099 0.000 1.057 89 E CA 0.655 57.075 56.400 0.033 0.000 0.866 89 E CB 0.437 30.218 29.700 0.136 0.000 0.916 89 E HN 0.147 8.659 8.360 0.277 0.014 0.500 90 H N -2.087 117.011 119.070 0.048 0.000 1.785 90 H HA 0.188 4.762 4.556 0.030 0.000 0.156 90 H C -0.993 174.392 175.328 0.096 0.000 1.015 90 H CA 0.252 56.345 56.048 0.076 0.000 1.056 90 H CB 2.673 32.506 29.762 0.118 0.000 0.903 90 H HN -0.265 7.945 8.280 0.206 0.194 0.313 91 E N 0.000 120.356 120.200 0.259 0.000 2.725 91 E HA 0.000 4.482 4.350 0.221 0.000 0.291 91 E CA 0.000 56.483 56.400 0.138 0.000 0.976 91 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 91 E HN 0.000 8.549 8.360 0.476 0.097 0.440