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 1u4a_1_A DATA FIRST_RESID 14 DATA SEQUENCE NDHINLKVAG QDGSVVQFKI KRHTPLSKLM KAYSERQGLS MRQIRFRFDG DATA SEQUENCE QPINETDTPA QLEMEDEDTI DVFQQQTGG 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 14 N HA 0.000 4.611 4.740 -0.216 0.000 0.220 14 N C 0.000 175.430 175.510 -0.133 0.000 1.280 14 N CA 0.000 52.964 53.050 -0.143 0.000 0.885 14 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 15 D N 1.454 121.780 120.400 -0.124 0.000 2.313 15 D HA 0.087 4.722 4.640 -0.009 0.000 0.239 15 D C -0.832 175.496 176.300 0.047 0.000 1.142 15 D CA -0.124 53.854 54.000 -0.036 0.000 0.847 15 D CB 0.253 41.039 40.800 -0.024 0.000 1.082 15 D HN -0.082 8.206 8.370 -0.136 0.000 0.480 16 H N 1.296 120.371 119.070 0.009 0.000 2.930 16 H HA 0.369 5.051 4.556 0.018 -0.114 0.371 16 H C -0.557 174.790 175.328 0.032 0.000 1.169 16 H CA -1.080 54.982 56.048 0.022 0.000 1.157 16 H CB 3.568 33.349 29.762 0.032 0.000 1.789 16 H HN 0.004 8.362 8.280 0.130 0.000 0.547 17 I N -0.626 120.011 120.570 0.111 0.000 2.342 17 I HA 0.268 4.486 4.170 0.079 0.000 0.291 17 I C -1.556 174.600 176.117 0.065 0.000 1.010 17 I CA -0.902 60.439 61.300 0.069 0.000 1.308 17 I CB 0.629 38.652 38.000 0.039 0.000 1.400 17 I HN 0.834 9.076 8.210 0.054 0.000 0.488 18 N N 6.574 125.321 118.700 0.078 0.000 2.719 18 N HA 0.273 5.230 4.740 0.087 -0.165 0.243 18 N C -0.774 174.792 175.510 0.093 0.000 1.104 18 N CA -0.463 52.636 53.050 0.083 0.000 0.981 18 N CB 0.071 38.602 38.487 0.072 0.000 1.290 18 N HN -0.294 8.043 8.380 0.077 0.090 0.513 19 L N 4.566 125.859 121.223 0.116 0.000 2.265 19 L HA 0.406 5.028 4.340 0.121 -0.209 0.288 19 L C -0.438 176.519 176.870 0.144 0.000 1.058 19 L CA -0.089 54.831 54.840 0.133 0.000 0.809 19 L CB 0.722 42.866 42.059 0.141 0.000 1.179 19 L HN -0.325 7.982 8.230 0.128 0.000 0.429 20 K N 6.033 126.499 120.400 0.111 0.000 2.296 20 K HA 0.275 4.653 4.320 0.098 0.000 0.257 20 K C -1.145 175.488 176.600 0.055 0.000 1.088 20 K CA -1.268 55.070 56.287 0.085 0.000 0.980 20 K CB -0.034 32.499 32.500 0.056 0.000 1.430 20 K HN 0.295 8.612 8.250 0.112 0.000 0.441 21 V N 5.285 125.233 119.914 0.058 0.000 2.461 21 V HA 0.008 4.211 4.120 -0.157 -0.177 0.275 21 V C -1.305 174.754 176.094 -0.058 0.000 1.047 21 V CA -1.108 61.129 62.300 -0.106 0.000 0.955 21 V CB 0.144 31.733 31.823 -0.390 0.000 0.988 21 V HN -0.112 8.166 8.190 0.147 0.000 0.471 22 A N 7.955 130.687 122.820 -0.146 0.000 2.258 22 A HA 0.747 5.201 4.320 -0.049 -0.164 0.316 22 A C -0.370 177.067 177.584 -0.245 0.000 1.279 22 A CA -1.967 49.995 52.037 -0.126 0.000 0.876 22 A CB 1.935 20.872 19.000 -0.106 0.000 1.170 22 A HN 0.987 8.896 8.150 -0.197 0.123 0.520 23 G N 2.383 111.095 108.800 -0.147 0.000 2.444 23 G HA2 0.200 4.136 3.960 -0.354 0.000 0.268 23 G HA3 0.200 4.119 3.960 -0.069 0.000 0.268 23 G C 0.709 175.450 174.900 -0.264 0.000 1.203 23 G CA -0.963 44.010 45.100 -0.211 0.000 0.835 23 G HN 0.781 8.943 8.290 -0.042 0.103 0.543 24 Q N 3.757 123.335 119.800 -0.370 0.000 2.364 24 Q HA -0.251 3.978 4.340 -0.186 0.000 0.209 24 Q C 0.328 176.301 176.000 -0.045 0.000 0.977 24 Q CA 2.452 58.142 55.803 -0.189 0.000 0.885 24 Q CB -0.421 28.307 28.738 -0.017 0.000 0.941 24 Q HN -0.057 7.939 8.270 -0.458 0.000 0.464 25 D N -1.114 119.258 120.400 -0.046 0.000 2.538 25 D HA 0.077 4.718 4.640 0.002 0.000 0.234 25 D C -0.144 176.144 176.300 -0.019 0.000 1.191 25 D CA -0.273 53.719 54.000 -0.014 0.000 0.828 25 D CB -1.586 39.210 40.800 -0.006 0.000 0.981 25 D HN -0.410 7.869 8.370 -0.069 0.049 0.490 26 G N -0.910 107.873 108.800 -0.028 0.000 2.323 26 G HA2 -0.396 3.549 3.960 -0.025 0.000 0.292 26 G HA3 -0.396 3.556 3.960 -0.014 0.000 0.292 26 G C -0.727 174.158 174.900 -0.025 0.000 1.040 26 G CA 0.740 45.826 45.100 -0.023 0.000 0.942 26 G HN -0.293 7.867 8.290 -0.038 0.108 0.506 27 S N -0.264 115.419 115.700 -0.030 0.000 2.478 27 S HA 0.309 4.765 4.470 -0.024 0.000 0.312 27 S C -1.420 173.177 174.600 -0.005 0.000 1.094 27 S CA -0.904 57.284 58.200 -0.021 0.000 1.081 27 S CB 1.020 64.207 63.200 -0.021 0.000 1.007 27 S HN -0.728 7.557 8.310 -0.042 0.000 0.475 28 V N 4.661 124.571 119.914 -0.008 0.000 2.378 28 V HA 0.636 4.771 4.120 0.024 0.000 0.288 28 V C -1.140 174.957 176.094 0.005 0.000 1.016 28 V CA -1.448 60.856 62.300 0.007 0.000 0.840 28 V CB 0.741 32.560 31.823 -0.006 0.000 0.994 28 V HN 0.298 8.476 8.190 -0.019 0.000 0.431 29 V N 8.493 128.442 119.914 0.059 0.000 2.686 29 V HA 0.353 4.436 4.120 -0.062 0.000 0.306 29 V C -1.613 174.519 176.094 0.063 0.000 1.065 29 V CA -0.785 61.522 62.300 0.012 0.000 0.894 29 V CB 3.919 35.713 31.823 -0.048 0.000 1.004 29 V HN 0.124 8.389 8.190 0.125 0.000 0.424 30 Q N 3.122 122.885 119.800 -0.061 0.000 2.257 30 Q HA 0.755 5.359 4.340 0.104 -0.202 0.262 30 Q C -1.333 174.576 176.000 -0.151 0.000 0.997 30 Q CA -1.605 54.191 55.803 -0.011 0.000 0.873 30 Q CB 2.787 31.520 28.738 -0.008 0.000 1.312 30 Q HN 0.013 8.206 8.270 -0.128 0.000 0.450 31 F N 0.841 120.837 119.950 0.075 0.000 2.588 31 F HA 0.245 4.799 4.527 0.045 0.000 0.310 31 F C -1.733 174.066 175.800 -0.001 0.000 1.082 31 F CA -0.572 57.459 58.000 0.051 0.000 0.929 31 F CB 4.519 43.570 39.000 0.085 0.000 1.254 31 F HN 0.336 8.774 8.300 0.231 0.000 0.455 32 K N 2.975 123.490 120.400 0.193 0.000 2.425 32 K HA 0.502 5.006 4.320 -0.009 -0.190 0.259 32 K C -1.173 175.239 176.600 -0.313 0.000 0.978 32 K CA -0.833 55.444 56.287 -0.017 0.000 0.883 32 K CB 1.001 33.537 32.500 0.059 0.000 1.110 32 K HN 0.197 8.613 8.250 0.277 0.000 0.436 33 I N -1.766 118.519 120.570 -0.476 0.000 3.352 33 I HA 0.527 4.227 4.170 -0.784 0.000 0.316 33 I C -2.059 173.813 176.117 -0.407 0.000 1.214 33 I CA -2.437 58.529 61.300 -0.556 0.000 0.934 33 I CB 4.330 42.210 38.000 -0.199 0.000 1.310 33 I HN -0.114 7.929 8.210 -0.278 0.000 0.475 34 K N 0.989 121.327 120.400 -0.103 0.000 2.098 34 K HA 0.314 4.761 4.320 0.212 0.000 0.257 34 K C -0.146 176.487 176.600 0.054 0.000 0.999 34 K CA -0.418 55.927 56.287 0.097 0.000 0.924 34 K CB 1.386 33.967 32.500 0.134 0.000 1.028 34 K HN 0.395 8.591 8.250 -0.091 0.000 0.466 35 R N -2.501 118.047 120.500 0.080 0.000 2.721 35 R HA 0.097 4.467 4.340 0.049 0.000 0.296 35 R C -0.736 175.688 176.300 0.206 0.000 1.174 35 R CA 0.558 56.712 56.100 0.090 0.000 1.129 35 R CB -1.074 29.271 30.300 0.075 0.000 1.316 35 R HN 0.337 8.653 8.270 0.077 0.000 0.571 36 H N 0.269 119.336 119.070 -0.004 0.000 2.549 36 H HA 0.285 4.833 4.556 -0.013 0.000 0.253 36 H C -1.158 174.158 175.328 -0.020 0.000 1.170 36 H CA -0.579 55.464 56.048 -0.009 0.000 0.943 36 H CB 0.029 29.794 29.762 0.003 0.000 1.849 36 H HN 0.034 8.322 8.280 0.176 0.097 0.603 37 T N -1.235 113.341 114.554 0.037 0.000 2.868 37 T HA 0.334 4.667 4.350 -0.029 0.000 0.306 37 T C -2.442 172.225 174.700 -0.054 0.000 1.224 37 T CA -3.117 58.973 62.100 -0.017 0.000 1.012 37 T CB 1.253 70.114 68.868 -0.011 0.000 1.221 37 T HN -0.466 7.797 8.240 0.039 0.000 0.499 38 P HA 0.188 4.724 4.420 -0.096 -0.173 0.274 38 P C 0.619 177.843 177.300 -0.127 0.000 1.246 38 P CA -1.035 62.007 63.100 -0.096 0.000 0.795 38 P CB 1.172 32.818 31.700 -0.090 0.000 1.006 39 L N -1.270 119.855 121.223 -0.163 0.000 2.456 39 L HA -0.263 3.945 4.340 -0.220 0.000 0.224 39 L C 1.817 178.532 176.870 -0.259 0.000 1.148 39 L CA 2.176 56.874 54.840 -0.235 0.000 0.825 39 L CB -0.499 41.377 42.059 -0.304 0.000 0.937 39 L HN -0.014 8.125 8.230 -0.151 0.000 0.450 40 S N 0.513 116.098 115.700 -0.192 0.000 2.402 40 S HA -0.329 4.142 4.470 -0.185 -0.112 0.233 40 S C 1.939 176.441 174.600 -0.163 0.000 1.030 40 S CA 3.695 61.795 58.200 -0.166 0.000 1.003 40 S CB -0.685 62.446 63.200 -0.115 0.000 0.813 40 S HN 0.019 8.171 8.310 -0.160 0.062 0.477 41 K N 1.272 121.577 120.400 -0.158 0.000 1.991 41 K HA -0.177 4.067 4.320 -0.127 0.000 0.207 41 K C 1.602 178.061 176.600 -0.235 0.000 1.045 41 K CA 2.414 58.607 56.287 -0.156 0.000 0.937 41 K CB -0.276 32.149 32.500 -0.125 0.000 0.720 41 K HN -0.788 7.349 8.250 -0.150 0.023 0.438 42 L N -0.000 121.054 121.223 -0.281 0.000 2.017 42 L HA -0.298 3.686 4.340 -0.593 0.000 0.208 42 L C 2.005 178.661 176.870 -0.357 0.000 1.073 42 L CA 3.287 57.886 54.840 -0.401 0.000 0.745 42 L CB -0.019 41.872 42.059 -0.281 0.000 0.894 42 L HN -0.391 7.697 8.230 -0.236 0.000 0.432 43 M N -2.033 117.347 119.600 -0.366 0.000 2.080 43 M HA -0.515 3.746 4.480 -0.364 0.000 0.260 43 M C 1.954 178.188 176.300 -0.111 0.000 1.068 43 M CA 4.167 59.247 55.300 -0.366 0.000 1.109 43 M CB -0.436 31.832 32.600 -0.553 0.000 1.342 43 M HN 0.658 8.603 8.290 -0.388 0.112 0.405 44 K N -1.216 119.105 120.400 -0.132 0.000 2.002 44 K HA -0.363 3.941 4.320 -0.027 0.000 0.209 44 K C 1.976 178.555 176.600 -0.034 0.000 1.048 44 K CA 3.402 59.652 56.287 -0.062 0.000 0.930 44 K CB -0.186 32.270 32.500 -0.073 0.000 0.714 44 K HN -0.469 7.673 8.250 -0.180 0.000 0.438 45 A N -1.273 121.478 122.820 -0.115 0.000 1.978 45 A HA -0.274 4.043 4.320 -0.006 0.000 0.220 45 A C 2.102 179.708 177.584 0.037 0.000 1.170 45 A CA 2.954 54.932 52.037 -0.098 0.000 0.636 45 A CB -0.628 18.201 19.000 -0.285 0.000 0.810 45 A HN 0.072 8.114 8.150 -0.180 0.000 0.448 46 Y N -0.065 120.149 120.300 -0.144 0.000 2.153 46 Y HA -0.397 4.463 4.550 0.517 0.000 0.289 46 Y C 1.780 177.780 175.900 0.167 0.000 1.127 46 Y CA 3.344 61.553 58.100 0.182 0.000 1.131 46 Y CB 0.494 39.089 38.460 0.225 0.000 0.995 46 Y HN 0.065 8.204 8.280 -0.063 0.103 0.505 47 S N -0.998 114.913 115.700 0.353 0.000 2.370 47 S HA -0.455 4.185 4.470 0.283 0.000 0.226 47 S C 2.399 177.056 174.600 0.096 0.000 1.033 47 S CA 4.190 62.529 58.200 0.231 0.000 1.011 47 S CB -0.368 62.944 63.200 0.187 0.000 0.852 47 S HN 0.404 8.810 8.310 0.345 0.111 0.457 48 E N 0.707 120.951 120.200 0.073 0.000 2.106 48 E HA -0.262 4.109 4.350 0.036 0.000 0.192 48 E C 2.267 178.885 176.600 0.030 0.000 0.984 48 E CA 2.433 58.859 56.400 0.042 0.000 0.806 48 E CB 0.006 29.727 29.700 0.034 0.000 0.750 48 E HN 0.218 8.518 8.360 0.082 0.109 0.458 49 R N -2.096 118.427 120.500 0.038 0.000 2.093 49 R HA -0.141 4.208 4.340 0.016 0.000 0.224 49 R C 1.998 178.260 176.300 -0.063 0.000 1.101 49 R CA 1.997 58.104 56.100 0.011 0.000 0.979 49 R CB 0.064 30.411 30.300 0.078 0.000 0.877 49 R HN -0.665 7.563 8.270 0.070 0.085 0.441 50 Q N -2.349 117.374 119.800 -0.129 0.000 1.965 50 Q HA -0.149 4.079 4.340 -0.186 0.000 0.200 50 Q C 1.143 177.107 176.000 -0.061 0.000 0.981 50 Q CA 2.174 57.881 55.803 -0.161 0.000 0.834 50 Q CB 1.169 29.761 28.738 -0.243 0.000 0.900 50 Q HN 0.308 8.390 8.270 -0.128 0.111 0.426 51 G N -3.815 104.975 108.800 -0.016 0.000 2.519 51 G HA2 -0.160 3.804 3.960 0.005 0.000 0.229 51 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.229 51 G C -1.541 173.375 174.900 0.026 0.000 1.333 51 G CA -0.313 44.789 45.100 0.004 0.000 0.939 51 G HN -0.443 7.846 8.290 -0.001 0.000 0.501 52 L N -1.895 119.356 121.223 0.047 0.000 2.305 52 L HA 0.405 4.777 4.340 0.053 0.000 0.261 52 L C -0.764 176.138 176.870 0.054 0.000 1.100 52 L CA -2.160 52.718 54.840 0.063 0.000 1.073 52 L CB 1.727 43.847 42.059 0.102 0.000 1.656 52 L HN -0.287 7.972 8.230 0.049 0.000 0.536 53 S N -1.431 114.304 115.700 0.058 0.000 2.677 53 S HA 0.221 4.713 4.470 0.037 0.000 0.304 53 S C -0.315 174.312 174.600 0.045 0.000 1.108 53 S CA -1.111 57.115 58.200 0.044 0.000 0.944 53 S CB 1.713 64.934 63.200 0.036 0.000 1.127 53 S HN 0.043 8.394 8.310 0.069 0.000 0.511 54 M N 0.539 120.156 119.600 0.029 0.000 2.551 54 M HA 0.083 4.576 4.480 0.022 0.000 0.252 54 M C -0.331 175.978 176.300 0.015 0.000 1.219 54 M CA 1.160 56.471 55.300 0.018 0.000 0.978 54 M CB -0.048 32.555 32.600 0.005 0.000 1.533 54 M HN 0.549 8.853 8.290 0.024 0.000 0.474 55 R N -3.163 117.351 120.500 0.024 0.000 2.549 55 R HA 0.197 4.546 4.340 0.015 0.000 0.399 55 R C -0.902 175.416 176.300 0.031 0.000 0.964 55 R CA -0.196 55.917 56.100 0.021 0.000 1.173 55 R CB -0.059 30.251 30.300 0.017 0.000 1.535 55 R HN -0.016 8.174 8.270 0.031 0.099 0.551 56 Q N -2.523 117.304 119.800 0.044 0.000 3.990 56 Q HA 0.143 4.514 4.340 0.052 0.000 0.175 56 Q C -2.457 173.593 176.000 0.082 0.000 0.875 56 Q CA 0.235 56.072 55.803 0.057 0.000 0.761 56 Q CB 0.493 29.262 28.738 0.052 0.000 1.491 56 Q HN -0.500 7.798 8.270 0.047 0.000 0.457 57 I N 0.706 121.332 120.570 0.092 0.000 2.994 57 I HA 0.426 4.691 4.170 0.158 0.000 0.306 57 I C -1.207 175.006 176.117 0.159 0.000 1.195 57 I CA -1.293 60.092 61.300 0.141 0.000 1.001 57 I CB 3.351 41.440 38.000 0.149 0.000 1.244 57 I HN -0.068 8.185 8.210 0.072 0.000 0.437 58 R N 0.933 121.576 120.500 0.239 0.000 2.542 58 R HA 0.239 4.705 4.340 0.211 0.000 0.284 58 R C -2.635 173.882 176.300 0.361 0.000 1.167 58 R CA 0.111 56.362 56.100 0.251 0.000 1.000 58 R CB 3.428 33.841 30.300 0.188 0.000 1.229 58 R HN 0.078 8.511 8.270 0.271 0.000 0.416 59 F N 5.396 125.378 119.950 0.052 0.000 2.405 59 F HA 0.276 4.820 4.527 0.028 0.000 0.355 59 F C -1.122 174.749 175.800 0.119 0.000 1.121 59 F CA -1.685 56.343 58.000 0.046 0.000 1.112 59 F CB 1.833 40.822 39.000 -0.018 0.000 1.126 59 F HN 0.007 8.549 8.300 0.403 0.000 0.481 60 R N 4.038 124.667 120.500 0.214 0.000 2.265 60 R HA 0.218 4.692 4.340 0.223 0.000 0.328 60 R C -2.400 174.042 176.300 0.237 0.000 0.969 60 R CA -1.182 55.060 56.100 0.238 0.000 0.832 60 R CB 2.041 32.527 30.300 0.311 0.000 1.139 60 R HN 0.756 8.961 8.270 0.071 0.107 0.457 61 F N 6.223 126.220 119.950 0.077 0.000 2.430 61 F HA 0.238 4.789 4.527 0.041 0.000 0.362 61 F C -0.595 175.231 175.800 0.043 0.000 1.103 61 F CA -1.100 56.933 58.000 0.055 0.000 1.045 61 F CB 1.572 40.610 39.000 0.064 0.000 1.276 61 F HN -0.401 8.082 8.300 0.305 0.000 0.444 62 D N 7.056 127.254 120.400 -0.336 0.000 2.772 62 D HA -0.301 4.198 4.640 -0.236 0.000 0.233 62 D C -0.058 176.194 176.300 -0.080 0.000 1.143 62 D CA 0.995 54.837 54.000 -0.263 0.000 0.700 62 D CB -0.316 40.257 40.800 -0.378 0.000 1.076 62 D HN 0.652 8.823 8.370 -0.332 0.000 0.430 63 G N -5.487 103.299 108.800 -0.024 0.000 2.160 63 G HA2 -0.453 3.501 3.960 -0.009 0.000 0.244 63 G HA3 -0.453 3.495 3.960 -0.019 0.000 0.244 63 G C -0.821 174.098 174.900 0.033 0.000 1.022 63 G CA 0.080 45.178 45.100 -0.003 0.000 0.741 63 G HN 0.404 8.673 8.290 -0.014 0.012 0.508 64 Q N -0.589 119.263 119.800 0.086 0.000 2.558 64 Q HA 0.298 4.682 4.340 0.074 0.000 0.252 64 Q C -2.301 173.781 176.000 0.136 0.000 1.015 64 Q CA -3.157 52.713 55.803 0.112 0.000 0.720 64 Q CB 1.208 30.039 28.738 0.155 0.000 1.215 64 Q HN -0.817 7.378 8.270 0.108 0.140 0.500 65 P HA -0.052 4.628 4.420 0.145 -0.173 0.258 65 P C -0.800 176.563 177.300 0.105 0.000 1.187 65 P CA 0.388 63.554 63.100 0.110 0.000 0.767 65 P CB -0.379 31.364 31.700 0.070 0.000 0.770 66 I N 1.101 121.752 120.570 0.136 0.000 2.530 66 I HA 0.338 4.538 4.170 0.050 0.000 0.297 66 I C -1.636 174.511 176.117 0.049 0.000 1.011 66 I CA -1.558 59.791 61.300 0.081 0.000 1.107 66 I CB 3.029 41.069 38.000 0.068 0.000 1.285 66 I HN 0.786 9.000 8.210 0.194 0.112 0.436 67 N N 3.592 122.285 118.700 -0.011 0.000 2.447 67 N HA 0.244 4.966 4.740 -0.029 0.000 0.271 67 N C 1.160 176.586 175.510 -0.140 0.000 1.226 67 N CA -0.574 52.445 53.050 -0.051 0.000 0.980 67 N CB 2.837 41.303 38.487 -0.036 0.000 1.206 67 N HN 0.364 8.737 8.380 -0.012 0.000 0.558 68 E N -0.768 119.330 120.200 -0.169 0.000 2.268 68 E HA -0.307 3.837 4.350 -0.343 0.000 0.195 68 E C 0.098 176.600 176.600 -0.164 0.000 0.995 68 E CA 3.101 59.365 56.400 -0.227 0.000 0.836 68 E CB -0.429 29.155 29.700 -0.195 0.000 0.763 68 E HN 0.586 8.872 8.360 -0.124 0.000 0.491 69 T N -5.166 109.320 114.554 -0.113 0.000 3.366 69 T HA -0.045 4.250 4.350 -0.092 0.000 0.249 69 T C -0.145 174.503 174.700 -0.086 0.000 1.028 69 T CA -1.273 60.774 62.100 -0.088 0.000 0.938 69 T CB -0.453 68.377 68.868 -0.063 0.000 1.046 69 T HN -0.309 7.829 8.240 -0.098 0.043 0.587 70 D N 0.882 121.218 120.400 -0.107 0.000 2.383 70 D HA 0.104 4.698 4.640 -0.075 0.000 0.248 70 D C 0.076 176.318 176.300 -0.098 0.000 1.170 70 D CA 0.194 54.136 54.000 -0.097 0.000 0.977 70 D CB 2.332 43.067 40.800 -0.109 0.000 1.120 70 D HN -0.706 7.470 8.370 -0.137 0.112 0.481 71 T N -3.821 110.681 114.554 -0.087 0.000 3.945 71 T HA 0.232 4.529 4.350 -0.088 0.000 0.307 71 T C -1.921 172.735 174.700 -0.074 0.000 0.891 71 T CA 1.838 63.889 62.100 -0.083 0.000 1.223 71 T CB -1.184 67.637 68.868 -0.078 0.000 1.008 71 T HN -0.070 8.121 8.240 -0.081 0.000 0.465 72 P HA -0.332 4.060 4.420 -0.046 0.000 0.215 72 P C 0.666 177.934 177.300 -0.053 0.000 1.163 72 P CA 3.781 66.852 63.100 -0.049 0.000 0.894 72 P CB -0.452 31.226 31.700 -0.038 0.000 0.791 73 A N -3.839 118.939 122.820 -0.070 0.000 1.877 73 A HA -0.316 3.966 4.320 -0.064 0.000 0.216 73 A C 1.637 179.135 177.584 -0.143 0.000 1.186 73 A CA 3.007 54.984 52.037 -0.099 0.000 0.620 73 A CB -0.949 17.975 19.000 -0.125 0.000 0.822 73 A HN -0.457 7.790 8.150 -0.068 -0.137 0.443 74 Q N -1.195 118.517 119.800 -0.146 0.000 2.170 74 Q HA -0.269 3.956 4.340 -0.192 0.000 0.203 74 Q C 1.983 177.941 176.000 -0.071 0.000 0.976 74 Q CA 2.567 58.288 55.803 -0.137 0.000 0.858 74 Q CB -0.059 28.608 28.738 -0.118 0.000 0.907 74 Q HN -0.054 8.137 8.270 -0.131 0.000 0.433 75 L N -2.940 118.255 121.223 -0.046 0.000 2.131 75 L HA -0.122 4.234 4.340 0.026 0.000 0.206 75 L C 1.200 178.072 176.870 0.004 0.000 1.087 75 L CA 2.001 56.839 54.840 -0.003 0.000 0.767 75 L CB 0.197 42.251 42.059 -0.009 0.000 0.917 75 L HN -0.051 8.023 8.230 -0.060 0.120 0.441 76 E N -1.631 118.560 120.200 -0.014 0.000 2.160 76 E HA -0.298 4.060 4.350 0.013 0.000 0.195 76 E C 0.825 177.432 176.600 0.012 0.000 0.991 76 E CA 1.905 58.306 56.400 0.002 0.000 0.810 76 E CB 0.249 29.950 29.700 0.001 0.000 0.742 76 E HN -0.631 7.622 8.360 -0.033 0.087 0.466 77 M N -3.434 116.161 119.600 -0.009 0.000 2.184 77 M HA -0.274 4.230 4.480 0.041 0.000 0.296 77 M C 0.391 176.708 176.300 0.029 0.000 1.165 77 M CA 1.573 56.880 55.300 0.012 0.000 1.175 77 M CB 0.596 33.180 32.600 -0.027 0.000 1.392 77 M HN -0.770 7.476 8.290 -0.042 0.019 0.457 78 E N -1.742 118.484 120.200 0.043 0.000 2.279 78 E HA -0.012 4.360 4.350 0.038 0.000 0.199 78 E C 0.396 177.024 176.600 0.047 0.000 0.893 78 E CA 0.417 56.843 56.400 0.043 0.000 0.978 78 E CB 1.838 31.564 29.700 0.043 0.000 0.964 78 E HN 0.015 8.548 8.360 0.054 -0.141 0.486 79 D N -4.342 116.092 120.400 0.055 0.000 1.367 79 D HA -0.064 4.612 4.640 0.060 0.000 0.758 79 D C -1.414 174.928 176.300 0.070 0.000 0.713 79 D CA 1.096 55.133 54.000 0.062 0.000 1.249 79 D CB 1.043 41.880 40.800 0.062 0.000 1.531 79 D HN -0.489 7.917 8.370 0.061 0.000 0.449 80 E N 2.688 122.930 120.200 0.070 0.000 1.865 80 E HA 0.039 4.434 4.350 0.074 0.000 0.269 80 E C -1.472 175.190 176.600 0.104 0.000 1.177 80 E CA 0.592 57.038 56.400 0.076 0.000 0.932 80 E CB -0.787 28.948 29.700 0.060 0.000 1.066 80 E HN 0.019 8.417 8.360 0.064 0.000 0.405 81 D N 4.560 125.038 120.400 0.130 0.000 2.934 81 D HA 0.267 5.038 4.640 0.219 0.000 0.230 81 D C -1.738 174.693 176.300 0.218 0.000 1.204 81 D CA -0.288 53.843 54.000 0.218 0.000 0.873 81 D CB 4.377 45.333 40.800 0.260 0.000 1.645 81 D HN -0.506 7.931 8.370 0.113 0.000 0.502 82 T N -0.734 113.951 114.554 0.219 0.000 2.859 82 T HA 0.456 5.010 4.350 0.118 -0.133 0.281 82 T C -0.820 173.989 174.700 0.182 0.000 1.005 82 T CA -1.170 61.009 62.100 0.132 0.000 1.025 82 T CB 1.324 70.211 68.868 0.032 0.000 0.977 82 T HN 0.210 8.573 8.240 0.205 0.000 0.458 83 I N -0.278 120.360 120.570 0.114 0.000 3.174 83 I HA 0.376 4.656 4.170 0.183 0.000 0.313 83 I C -1.743 174.308 176.117 -0.111 0.000 1.155 83 I CA -1.502 59.853 61.300 0.092 0.000 0.977 83 I CB 4.169 42.230 38.000 0.101 0.000 1.248 83 I HN 0.362 8.605 8.210 0.054 0.000 0.453 84 D N 2.651 122.953 120.400 -0.163 0.000 2.473 84 D HA 0.464 5.085 4.640 -0.369 -0.203 0.253 84 D C -1.419 174.579 176.300 -0.503 0.000 1.233 84 D CA -0.560 53.259 54.000 -0.302 0.000 0.908 84 D CB 2.965 43.738 40.800 -0.045 0.000 1.170 84 D HN 0.502 8.831 8.370 -0.068 0.000 0.558 85 V N 4.968 124.432 119.914 -0.750 0.000 2.455 85 V HA 0.052 3.886 4.120 -0.683 -0.123 0.273 85 V C -2.534 173.220 176.094 -0.567 0.000 1.045 85 V CA 0.077 61.949 62.300 -0.713 0.000 0.976 85 V CB 0.791 32.148 31.823 -0.777 0.000 0.993 85 V HN -0.179 7.601 8.190 -0.683 0.000 0.475 86 F N 8.359 128.266 119.950 -0.072 0.000 2.618 86 F HA 0.262 4.947 4.527 -0.005 -0.160 0.332 86 F C -1.890 173.933 175.800 0.038 0.000 1.061 86 F CA -1.233 56.764 58.000 -0.006 0.000 0.974 86 F CB 4.384 43.380 39.000 -0.006 0.000 1.310 86 F HN 0.935 9.290 8.300 0.091 0.000 0.491 87 Q N -0.488 119.473 119.800 0.268 0.000 2.464 87 Q HA 0.250 4.683 4.340 0.156 0.000 0.256 87 Q C -1.132 174.947 176.000 0.131 0.000 1.020 87 Q CA -0.884 55.018 55.803 0.166 0.000 0.716 87 Q CB 1.271 30.083 28.738 0.124 0.000 1.230 87 Q HN 0.171 8.884 8.270 0.338 -0.241 0.494 88 Q N 4.255 124.119 119.800 0.107 0.000 2.275 88 Q HA 0.223 4.597 4.340 0.057 0.000 0.266 88 Q C -0.454 175.577 176.000 0.051 0.000 1.002 88 Q CA -0.109 55.732 55.803 0.064 0.000 0.761 88 Q CB 1.513 30.274 28.738 0.038 0.000 1.255 88 Q HN 0.388 8.730 8.270 0.119 0.000 0.446 89 Q N 3.391 123.215 119.800 0.040 0.000 2.619 89 Q HA 0.124 4.484 4.340 0.034 0.000 0.230 89 Q C -0.247 175.766 176.000 0.022 0.000 0.871 89 Q CA 0.246 56.068 55.803 0.032 0.000 0.934 89 Q CB 1.320 30.077 28.738 0.032 0.000 1.183 89 Q HN 0.397 8.690 8.270 0.038 0.000 0.631 90 T N 1.349 115.914 114.554 0.019 0.000 1.884 90 T HA -0.154 4.203 4.350 0.012 0.000 0.603 90 T C -0.939 173.767 174.700 0.011 0.000 0.914 90 T CA 0.161 62.269 62.100 0.013 0.000 3.205 90 T CB 0.011 68.884 68.868 0.008 0.000 1.886 90 T HN -0.135 8.119 8.240 0.022 0.000 0.439 91 G N 1.759 110.565 108.800 0.011 0.000 2.335 91 G HA2 0.183 4.149 3.960 0.010 0.000 0.314 91 G HA3 0.183 4.150 3.960 0.011 0.000 0.314 91 G C -1.096 173.809 174.900 0.008 0.000 1.129 91 G CA 0.140 45.246 45.100 0.010 0.000 0.912 91 G HN 0.089 8.386 8.290 0.012 0.000 0.443 92 G N 0.000 108.804 108.800 0.006 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 92 G CA 0.000 45.103 45.100 0.005 0.000 0.502 92 G HN 0.000 8.294 8.290 0.006 0.000 0.925