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 1ywx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDISIISDRN NPLLQRREIK FTVSFDAATP SIKDVKMKLV AVLNANKQVL DATA SEQUENCE VVDTLDQIFG KLEAEGYAKI YNDEKAMATI ETKSVLEKNK IEEEAEAEVA DATA SEQUENCE EE 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 4.545 4.480 0.109 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.354 55.300 0.091 0.000 0.988 1 M CB 0.000 32.675 32.600 0.126 0.000 1.302 2 D N 2.536 122.988 120.400 0.086 0.000 2.460 2 D HA 0.404 5.072 4.640 0.046 0.000 0.232 2 D C -1.377 174.972 176.300 0.081 0.000 1.079 2 D CA -0.379 53.659 54.000 0.063 0.000 0.864 2 D CB 0.015 40.843 40.800 0.046 0.000 1.048 2 D HN 0.177 8.615 8.370 0.113 0.000 0.523 3 I N 3.084 123.698 120.570 0.073 0.000 2.525 3 I HA 0.468 4.916 4.170 0.170 -0.176 0.301 3 I C -0.587 175.582 176.117 0.088 0.000 0.992 3 I CA -1.085 60.281 61.300 0.109 0.000 1.162 3 I CB 2.738 40.771 38.000 0.055 0.000 1.332 3 I HN 0.232 8.468 8.210 0.044 0.000 0.458 4 S N 5.398 121.187 115.700 0.147 0.000 2.594 4 S HA 0.283 4.796 4.470 0.071 0.000 0.296 4 S C -1.676 173.024 174.600 0.166 0.000 1.124 4 S CA -1.676 56.591 58.200 0.112 0.000 1.011 4 S CB 1.662 64.912 63.200 0.083 0.000 1.016 4 S HN 0.530 8.872 8.310 0.236 0.110 0.485 5 I N 7.185 127.824 120.570 0.115 0.000 2.441 5 I HA -0.086 4.226 4.170 0.237 0.000 0.287 5 I C -0.221 175.964 176.117 0.114 0.000 1.049 5 I CA -0.491 60.891 61.300 0.137 0.000 1.381 5 I CB -0.838 37.204 38.000 0.071 0.000 1.409 5 I HN 0.645 8.896 8.210 0.069 0.000 0.523 6 I N 8.032 128.682 120.570 0.134 0.000 2.681 6 I HA -0.024 4.189 4.170 0.072 0.000 0.247 6 I C 0.325 176.489 176.117 0.079 0.000 1.091 6 I CA 0.886 62.241 61.300 0.091 0.000 1.442 6 I CB 0.524 38.572 38.000 0.081 0.000 1.219 6 I HN 0.584 8.794 8.210 0.184 0.111 0.451 7 S N -2.377 113.382 115.700 0.097 0.000 2.618 7 S HA 0.231 4.739 4.470 0.064 0.000 0.277 7 S C -2.261 172.397 174.600 0.096 0.000 1.138 7 S CA -0.504 57.745 58.200 0.082 0.000 0.844 7 S CB 2.865 66.110 63.200 0.074 0.000 1.127 7 S HN -0.565 7.822 8.310 0.127 0.000 0.474 8 D N -0.757 119.687 120.400 0.074 0.000 2.375 8 D HA 0.034 4.726 4.640 0.086 0.000 0.259 8 D C -1.424 174.914 176.300 0.063 0.000 1.235 8 D CA -0.566 53.476 54.000 0.069 0.000 0.924 8 D CB 0.747 41.573 40.800 0.045 0.000 1.143 8 D HN 0.081 8.487 8.370 0.060 0.000 0.529 9 R N 1.209 121.760 120.500 0.085 0.000 2.486 9 R HA 0.253 4.625 4.340 0.053 0.000 0.286 9 R C -1.440 174.900 176.300 0.068 0.000 0.999 9 R CA -1.168 54.976 56.100 0.074 0.000 0.993 9 R CB 2.790 33.142 30.300 0.087 0.000 1.084 9 R HN 0.736 8.983 8.270 0.116 0.092 0.487 10 N N 1.442 120.169 118.700 0.044 0.000 2.354 10 N HA 0.055 4.816 4.740 0.035 0.000 0.287 10 N C -1.333 174.191 175.510 0.023 0.000 1.016 10 N CA -0.341 52.726 53.050 0.029 0.000 0.871 10 N CB 2.242 40.737 38.487 0.013 0.000 1.299 10 N HN 0.251 8.653 8.380 0.036 0.000 0.482 11 N N 5.392 124.103 118.700 0.019 0.000 2.706 11 N HA 0.467 5.213 4.740 0.010 0.000 0.240 11 N C -1.740 173.752 175.510 -0.029 0.000 1.039 11 N CA -2.190 50.865 53.050 0.008 0.000 0.888 11 N CB 1.387 39.894 38.487 0.032 0.000 1.128 11 N HN 0.158 8.551 8.380 0.021 0.000 0.512 12 P HA -0.008 4.366 4.420 -0.076 0.000 0.218 12 P C 1.407 178.672 177.300 -0.059 0.000 1.152 12 P CA 1.790 64.858 63.100 -0.053 0.000 0.826 12 P CB 0.439 32.118 31.700 -0.035 0.000 0.790 13 L N -0.601 120.602 121.223 -0.033 0.000 1.976 13 L HA -0.326 4.001 4.340 -0.021 0.000 0.223 13 L C 1.010 177.860 176.870 -0.034 0.000 1.081 13 L CA 2.658 57.485 54.840 -0.023 0.000 0.784 13 L CB -0.967 41.089 42.059 -0.005 0.000 0.896 13 L HN -0.146 8.071 8.230 -0.021 0.000 0.438 14 L N -5.788 115.416 121.223 -0.032 0.000 2.737 14 L HA 0.013 4.351 4.340 -0.003 0.000 0.236 14 L C -0.849 175.893 176.870 -0.214 0.000 1.219 14 L CA -0.839 53.983 54.840 -0.029 0.000 1.021 14 L CB -0.853 41.243 42.059 0.062 0.000 1.291 14 L HN -0.575 7.644 8.230 -0.018 0.000 0.470 15 Q N -3.552 116.102 119.800 -0.244 0.000 2.378 15 Q HA -0.499 3.750 4.340 -0.239 -0.053 0.296 15 Q C -1.020 174.649 176.000 -0.553 0.000 1.209 15 Q CA 1.305 56.871 55.803 -0.395 0.000 0.910 15 Q CB -1.899 26.544 28.738 -0.492 0.000 1.240 15 Q HN 0.323 8.252 8.270 -0.145 0.254 0.499 16 R N -4.073 116.273 120.500 -0.257 0.000 2.856 16 R HA 0.878 5.291 4.340 -0.131 -0.151 0.258 16 R C -0.862 175.437 176.300 -0.002 0.000 1.066 16 R CA -2.029 54.023 56.100 -0.080 0.000 1.045 16 R CB 3.401 33.763 30.300 0.104 0.000 1.178 16 R HN 0.270 8.362 8.270 -0.147 0.090 0.499 17 R N -0.687 119.850 120.500 0.061 0.000 2.476 17 R HA 0.230 4.600 4.340 0.049 0.000 0.305 17 R C -2.101 174.271 176.300 0.120 0.000 0.965 17 R CA -0.734 55.403 56.100 0.061 0.000 0.867 17 R CB 3.607 33.922 30.300 0.025 0.000 1.176 17 R HN 0.581 8.849 8.270 0.100 0.061 0.447 18 E N 6.601 126.905 120.200 0.174 0.000 2.063 18 E HA 0.298 4.965 4.350 0.528 0.000 0.265 18 E C -1.589 175.173 176.600 0.271 0.000 0.919 18 E CA -0.666 55.954 56.400 0.367 0.000 0.756 18 E CB 1.091 30.989 29.700 0.329 0.000 1.120 18 E HN 0.094 8.444 8.360 0.129 0.088 0.414 19 I N 5.543 126.209 120.570 0.161 0.000 2.439 19 I HA 0.296 4.680 4.170 0.168 -0.113 0.285 19 I C -1.828 174.421 176.117 0.220 0.000 1.021 19 I CA -1.031 60.353 61.300 0.142 0.000 1.091 19 I CB 2.326 40.364 38.000 0.062 0.000 1.242 19 I HN -0.138 8.028 8.210 -0.073 0.000 0.439 20 K N 7.310 127.884 120.400 0.289 0.000 2.130 20 K HA 0.291 4.777 4.320 0.277 0.000 0.268 20 K C -1.088 175.680 176.600 0.281 0.000 0.983 20 K CA -1.197 55.255 56.287 0.274 0.000 0.893 20 K CB 2.842 35.471 32.500 0.215 0.000 1.066 20 K HN -0.194 8.197 8.250 0.236 0.000 0.450 21 F N 1.047 121.039 119.950 0.070 0.000 2.877 21 F HA 0.605 5.295 4.527 0.040 -0.139 0.319 21 F C -2.724 173.102 175.800 0.044 0.000 1.174 21 F CA -1.124 56.901 58.000 0.042 0.000 0.903 21 F CB 2.520 41.533 39.000 0.022 0.000 1.357 21 F HN 0.439 8.581 8.300 -0.264 0.000 0.472 22 T N 0.032 114.733 114.554 0.245 0.000 2.907 22 T HA 0.496 4.851 4.350 -0.118 -0.076 0.292 22 T C -2.240 172.635 174.700 0.291 0.000 1.043 22 T CA -0.152 62.005 62.100 0.094 0.000 1.003 22 T CB 3.507 72.407 68.868 0.054 0.000 1.084 22 T HN 0.696 9.076 8.240 0.427 0.116 0.483 23 V N 5.409 125.426 119.914 0.173 0.000 2.638 23 V HA 0.334 4.725 4.120 0.243 -0.126 0.306 23 V C -2.934 173.212 176.094 0.086 0.000 1.052 23 V CA -2.263 60.174 62.300 0.229 0.000 0.885 23 V CB 3.730 35.772 31.823 0.366 0.000 0.999 23 V HN 1.297 9.394 8.190 0.054 0.126 0.424 24 S N 7.496 123.234 115.700 0.064 0.000 2.548 24 S HA 0.386 4.651 4.470 -0.341 0.000 0.286 24 S C -1.905 172.704 174.600 0.015 0.000 1.098 24 S CA -1.428 56.704 58.200 -0.115 0.000 0.930 24 S CB 1.861 65.005 63.200 -0.093 0.000 1.070 24 S HN 0.119 8.500 8.310 0.118 0.000 0.480 25 F N 0.656 120.621 119.950 0.025 0.000 2.668 25 F HA 0.396 4.933 4.527 0.018 0.000 0.309 25 F C -2.078 173.728 175.800 0.010 0.000 1.117 25 F CA -1.259 56.752 58.000 0.019 0.000 0.951 25 F CB 2.250 41.264 39.000 0.023 0.000 1.323 25 F HN -0.265 7.525 8.300 -0.850 0.000 0.451 26 D N 3.085 123.656 120.400 0.284 0.000 2.558 26 D HA 0.074 4.774 4.640 0.099 0.000 0.221 26 D C 0.131 176.584 176.300 0.254 0.000 1.143 26 D CA 0.260 54.367 54.000 0.179 0.000 1.010 26 D CB -2.187 38.672 40.800 0.098 0.000 1.068 26 D HN 0.230 8.754 8.370 0.257 0.000 0.511 27 A N 3.278 126.332 122.820 0.390 0.000 1.470 27 A HA -0.486 4.050 4.320 0.360 0.000 0.224 27 A C -1.083 176.641 177.584 0.234 0.000 0.453 27 A CA 1.881 54.114 52.037 0.327 0.000 1.102 27 A CB -1.256 17.829 19.000 0.141 0.000 1.462 27 A HN -0.017 8.330 8.150 0.372 0.026 0.719 28 A N 1.296 124.173 122.820 0.095 0.000 2.567 28 A HA -0.185 4.059 4.320 -0.125 0.000 0.263 28 A C -0.806 176.353 177.584 -0.709 0.000 1.030 28 A CA 1.443 53.389 52.037 -0.152 0.000 0.833 28 A CB -0.749 18.215 19.000 -0.061 0.000 0.924 28 A HN -0.339 7.817 8.150 0.142 0.079 0.518 29 T N 5.680 119.862 114.554 -0.621 0.000 2.821 29 T HA 0.117 3.468 4.350 -1.665 0.000 0.307 29 T C -1.329 173.119 174.700 -0.419 0.000 1.034 29 T CA -2.759 58.838 62.100 -0.839 0.000 0.953 29 T CB 0.562 69.157 68.868 -0.455 0.000 0.968 29 T HN -0.105 7.938 8.240 -0.329 0.000 0.462 30 P HA 0.186 4.516 4.420 -0.150 0.000 0.312 30 P C -1.802 175.433 177.300 -0.108 0.000 1.307 30 P CA -0.625 62.369 63.100 -0.178 0.000 0.738 30 P CB 0.647 32.273 31.700 -0.122 0.000 1.422 31 S N -2.532 113.135 115.700 -0.055 0.000 2.795 31 S HA 0.246 4.701 4.470 -0.026 0.000 0.308 31 S C 1.714 176.316 174.600 0.003 0.000 1.098 31 S CA -1.007 57.178 58.200 -0.024 0.000 0.934 31 S CB 2.376 65.563 63.200 -0.022 0.000 1.300 31 S HN -0.307 7.974 8.310 -0.048 0.000 0.566 32 I N 1.087 121.664 120.570 0.012 0.000 2.162 32 I HA -0.368 3.830 4.170 0.046 0.000 0.238 32 I C 1.624 177.751 176.117 0.017 0.000 1.076 32 I CA 3.738 65.054 61.300 0.027 0.000 1.353 32 I CB -0.167 37.848 38.000 0.025 0.000 1.063 32 I HN 0.299 8.513 8.210 0.007 0.000 0.408 33 K N -0.850 119.553 120.400 0.005 0.000 2.057 33 K HA -0.340 3.980 4.320 -0.000 0.000 0.207 33 K C 1.680 178.276 176.600 -0.006 0.000 1.049 33 K CA 3.896 60.182 56.287 -0.002 0.000 0.931 33 K CB -1.410 31.087 32.500 -0.005 0.000 0.714 33 K HN 0.051 8.303 8.250 0.003 0.000 0.440 34 D N -2.799 117.596 120.400 -0.009 0.000 2.092 34 D HA -0.283 4.347 4.640 -0.017 0.000 0.193 34 D C 1.897 178.191 176.300 -0.010 0.000 0.994 34 D CA 3.882 57.873 54.000 -0.015 0.000 0.828 34 D CB -0.075 40.709 40.800 -0.026 0.000 0.963 34 D HN -0.113 8.251 8.370 -0.009 0.000 0.450 35 V N -0.692 119.224 119.914 0.004 0.000 2.490 35 V HA -0.470 3.661 4.120 0.017 0.000 0.250 35 V C 1.349 177.437 176.094 -0.010 0.000 1.061 35 V CA 3.969 66.281 62.300 0.021 0.000 1.064 35 V CB 0.043 31.913 31.823 0.078 0.000 0.670 35 V HN -0.197 7.883 8.190 0.009 0.115 0.461 36 K N 0.346 120.740 120.400 -0.009 0.000 2.147 36 K HA -0.348 3.945 4.320 -0.044 0.000 0.205 36 K C 2.033 178.608 176.600 -0.043 0.000 1.049 36 K CA 3.164 59.434 56.287 -0.029 0.000 0.936 36 K CB -0.599 31.893 32.500 -0.014 0.000 0.722 36 K HN -0.049 7.978 8.250 0.002 0.224 0.446 37 M N -0.742 118.839 119.600 -0.032 0.000 2.115 37 M HA -0.442 4.020 4.480 -0.030 0.000 0.258 37 M C 2.419 178.693 176.300 -0.044 0.000 1.071 37 M CA 3.921 59.202 55.300 -0.032 0.000 1.100 37 M CB -0.449 32.137 32.600 -0.024 0.000 1.292 37 M HN -0.278 7.874 8.290 -0.023 0.124 0.415 38 K N -1.578 118.794 120.400 -0.047 0.000 2.025 38 K HA -0.244 4.047 4.320 -0.049 0.000 0.207 38 K C 2.676 179.214 176.600 -0.103 0.000 1.049 38 K CA 2.808 59.059 56.287 -0.059 0.000 0.933 38 K CB -0.505 31.969 32.500 -0.043 0.000 0.714 38 K HN -0.689 7.539 8.250 -0.038 0.000 0.438 39 L N -0.927 120.211 121.223 -0.143 0.000 2.081 39 L HA -0.419 3.727 4.340 -0.323 0.000 0.212 39 L C 2.037 178.808 176.870 -0.165 0.000 1.080 39 L CA 3.065 57.762 54.840 -0.238 0.000 0.754 39 L CB -0.552 41.332 42.059 -0.292 0.000 0.893 39 L HN 0.358 8.518 8.230 -0.116 0.000 0.433 40 V N -0.421 119.430 119.914 -0.104 0.000 2.343 40 V HA -0.470 3.604 4.120 -0.076 0.000 0.247 40 V C 1.539 177.593 176.094 -0.067 0.000 1.051 40 V CA 4.840 67.096 62.300 -0.074 0.000 1.036 40 V CB -0.596 31.197 31.823 -0.050 0.000 0.654 40 V HN 0.638 8.552 8.190 -0.088 0.223 0.451 41 A N -1.893 120.888 122.820 -0.065 0.000 2.014 41 A HA -0.197 4.097 4.320 -0.043 0.000 0.218 41 A C 1.415 178.961 177.584 -0.063 0.000 1.163 41 A CA 2.521 54.526 52.037 -0.053 0.000 0.652 41 A CB -0.556 18.419 19.000 -0.043 0.000 0.808 41 A HN -0.374 7.633 8.150 -0.068 0.102 0.449 42 V N -1.195 118.664 119.914 -0.092 0.000 2.302 42 V HA -0.270 3.805 4.120 -0.076 0.000 0.243 42 V C 1.694 177.730 176.094 -0.096 0.000 1.036 42 V CA 3.131 65.368 62.300 -0.104 0.000 1.020 42 V CB 0.311 32.036 31.823 -0.164 0.000 0.657 42 V HN 0.051 7.941 8.190 -0.111 0.233 0.453 43 L N -2.060 119.094 121.223 -0.115 0.000 2.109 43 L HA -0.195 4.098 4.340 -0.078 0.000 0.207 43 L C 0.241 177.077 176.870 -0.056 0.000 1.086 43 L CA 1.573 56.361 54.840 -0.088 0.000 0.760 43 L CB 0.481 42.480 42.059 -0.101 0.000 0.910 43 L HN 0.681 8.696 8.230 -0.140 0.131 0.437 44 N N -2.075 116.593 118.700 -0.054 0.000 2.725 44 N HA -0.409 4.403 4.740 -0.037 -0.094 0.256 44 N C -1.791 173.701 175.510 -0.030 0.000 1.087 44 N CA 0.961 53.989 53.050 -0.037 0.000 0.690 44 N CB -1.937 36.532 38.487 -0.030 0.000 0.891 44 N HN 0.174 8.380 8.380 -0.065 0.135 0.553 45 A N -1.957 120.844 122.820 -0.031 0.000 2.524 45 A HA 0.196 4.505 4.320 -0.018 0.000 0.289 45 A C -1.940 175.633 177.584 -0.018 0.000 1.248 45 A CA -1.041 50.982 52.037 -0.022 0.000 0.712 45 A CB 2.553 21.540 19.000 -0.022 0.000 1.312 45 A HN -0.832 7.295 8.150 -0.038 0.000 0.441 46 N N -0.177 118.517 118.700 -0.010 0.000 2.434 46 N HA -0.115 4.621 4.740 -0.007 0.000 0.268 46 N C 0.863 176.369 175.510 -0.006 0.000 1.256 46 N CA 0.221 53.268 53.050 -0.005 0.000 0.914 46 N CB 0.049 38.539 38.487 0.004 0.000 1.088 46 N HN 0.155 8.531 8.380 -0.007 0.000 0.478 47 K N 3.042 123.436 120.400 -0.010 0.000 2.155 47 K HA -0.221 4.089 4.320 -0.017 0.000 0.203 47 K C 1.643 178.241 176.600 -0.004 0.000 1.052 47 K CA 1.706 57.986 56.287 -0.012 0.000 0.948 47 K CB -0.097 32.393 32.500 -0.017 0.000 0.728 47 K HN 0.195 8.439 8.250 -0.011 0.000 0.448 48 Q N 0.254 120.054 119.800 -0.000 0.000 2.014 48 Q HA -0.334 4.006 4.340 0.001 0.000 0.207 48 Q C 1.744 177.750 176.000 0.010 0.000 0.993 48 Q CA 2.741 58.547 55.803 0.004 0.000 0.850 48 Q CB -0.008 28.733 28.738 0.006 0.000 0.916 48 Q HN -0.421 8.029 8.270 -0.001 -0.181 0.417 49 V N -7.595 112.331 119.914 0.018 0.000 2.847 49 V HA 0.075 4.212 4.120 0.028 0.000 0.364 49 V C -2.107 174.007 176.094 0.035 0.000 1.374 49 V CA -0.567 61.754 62.300 0.034 0.000 1.542 49 V CB -1.580 30.278 31.823 0.058 0.000 1.471 49 V HN -0.455 7.746 8.190 0.018 0.000 0.557 50 L N 2.011 123.244 121.223 0.016 0.000 2.410 50 L HA 0.471 4.821 4.340 0.017 0.000 0.270 50 L C -2.152 174.720 176.870 0.004 0.000 0.983 50 L CA -0.607 54.238 54.840 0.008 0.000 0.822 50 L CB 3.008 45.062 42.059 -0.008 0.000 1.285 50 L HN -0.681 7.482 8.230 0.010 0.072 0.409 51 V N 2.465 122.382 119.914 0.005 0.000 3.203 51 V HA 0.373 4.498 4.120 0.008 0.000 0.305 51 V C -2.305 173.795 176.094 0.009 0.000 1.361 51 V CA -1.822 60.483 62.300 0.008 0.000 1.066 51 V CB 3.848 35.677 31.823 0.009 0.000 1.085 51 V HN -0.330 7.862 8.190 0.004 0.000 0.456 52 V N -0.841 119.088 119.914 0.026 0.000 2.850 52 V HA -0.008 4.122 4.120 0.018 0.000 0.315 52 V C -1.433 174.688 176.094 0.045 0.000 1.064 52 V CA -0.667 61.657 62.300 0.039 0.000 0.979 52 V CB 2.564 34.434 31.823 0.079 0.000 1.039 52 V HN 0.292 8.499 8.190 0.028 0.000 0.452 53 D N 1.990 122.429 120.400 0.064 0.000 2.468 53 D HA 0.216 4.922 4.640 0.110 0.000 0.243 53 D C 0.063 176.434 176.300 0.118 0.000 0.994 53 D CA 1.688 55.770 54.000 0.137 0.000 0.932 53 D CB 2.315 43.317 40.800 0.337 0.000 1.078 53 D HN 0.014 8.406 8.370 0.036 0.000 0.473 54 T N -1.887 112.739 114.554 0.121 0.000 2.733 54 T HA 0.239 4.626 4.350 0.062 0.000 0.312 54 T C -2.450 172.277 174.700 0.044 0.000 1.590 54 T CA -0.054 62.092 62.100 0.077 0.000 1.005 54 T CB 2.492 71.403 68.868 0.072 0.000 1.528 54 T HN -0.610 7.715 8.240 0.141 0.000 0.496 55 L N 0.228 121.467 121.223 0.027 0.000 2.630 55 L HA 0.308 4.714 4.340 -0.043 -0.092 0.258 55 L C -2.190 174.687 176.870 0.012 0.000 1.072 55 L CA -0.312 54.528 54.840 -0.001 0.000 0.885 55 L CB 4.480 46.548 42.059 0.015 0.000 1.502 55 L HN 0.160 8.411 8.230 0.035 0.000 0.406 56 D N -0.073 120.330 120.400 0.003 0.000 2.966 56 D HA 0.180 4.837 4.640 0.029 0.000 0.222 56 D C -2.500 173.810 176.300 0.018 0.000 1.292 56 D CA -0.166 53.843 54.000 0.015 0.000 0.907 56 D CB 3.800 44.600 40.800 0.000 0.000 1.621 56 D HN 0.464 8.731 8.370 -0.017 0.092 0.557 57 Q N 2.610 122.435 119.800 0.041 0.000 2.299 57 Q HA -0.030 4.309 4.340 -0.002 0.000 0.246 57 Q C -0.697 175.318 176.000 0.024 0.000 0.935 57 Q CA 0.065 55.886 55.803 0.029 0.000 0.887 57 Q CB 1.208 29.989 28.738 0.072 0.000 1.223 57 Q HN 0.194 8.496 8.270 0.054 0.000 0.439 58 I N 2.422 122.985 120.570 -0.012 0.000 2.440 58 I HA 0.089 4.291 4.170 0.053 0.000 0.294 58 I C -0.368 175.788 176.117 0.065 0.000 0.995 58 I CA -1.154 60.157 61.300 0.020 0.000 1.306 58 I CB 0.454 38.439 38.000 -0.025 0.000 1.407 58 I HN 0.830 8.888 8.210 -0.072 0.109 0.501 59 F N 7.359 127.286 119.950 -0.037 0.000 2.262 59 F HA -0.078 4.433 4.527 -0.027 0.000 0.292 59 F C 0.951 176.732 175.800 -0.030 0.000 1.081 59 F CA 1.523 59.506 58.000 -0.028 0.000 1.355 59 F CB 1.011 40.000 39.000 -0.018 0.000 1.069 59 F HN 0.220 8.667 8.300 0.246 0.000 0.506 60 G N 0.166 108.970 108.800 0.007 0.000 2.586 60 G HA2 -0.293 3.607 3.960 -0.100 0.000 0.218 60 G HA3 -0.293 3.658 3.960 -0.014 0.000 0.218 60 G C -0.381 174.413 174.900 -0.175 0.000 1.216 60 G CA 0.965 46.014 45.100 -0.086 0.000 0.786 60 G HN -0.107 8.270 8.290 0.145 0.000 0.583 61 K N -1.043 119.281 120.400 -0.127 0.000 1.966 61 K HA 0.047 4.277 4.320 -0.151 0.000 0.252 61 K C -0.410 176.098 176.600 -0.154 0.000 1.033 61 K CA -0.891 55.316 56.287 -0.134 0.000 1.000 61 K CB 1.325 33.768 32.500 -0.095 0.000 1.778 61 K HN -0.665 7.533 8.250 -0.087 0.000 0.750 62 L N 0.017 121.144 121.223 -0.159 0.000 3.029 62 L HA 0.245 4.439 4.340 -0.243 0.000 0.231 62 L C -1.237 175.444 176.870 -0.314 0.000 1.327 62 L CA -0.752 53.948 54.840 -0.233 0.000 1.166 62 L CB -1.425 40.522 42.059 -0.187 0.000 1.532 62 L HN 0.288 8.438 8.230 -0.132 0.000 0.473 63 E N -0.045 120.009 120.200 -0.244 0.000 2.263 63 E HA 0.209 4.401 4.350 -0.263 0.000 0.264 63 E C -2.444 174.037 176.600 -0.198 0.000 0.923 63 E CA -2.057 54.215 56.400 -0.213 0.000 0.802 63 E CB 4.267 33.902 29.700 -0.109 0.000 1.228 63 E HN -0.781 7.406 8.360 -0.183 0.063 0.417 64 A N 1.717 124.449 122.820 -0.146 0.000 2.437 64 A HA 0.603 4.998 4.320 -0.063 -0.113 0.293 64 A C -2.758 174.794 177.584 -0.053 0.000 1.038 64 A CA -0.859 51.133 52.037 -0.075 0.000 0.708 64 A CB 3.747 22.729 19.000 -0.030 0.000 1.251 64 A HN 0.822 8.813 8.150 -0.117 0.089 0.409 65 E N 4.876 125.036 120.200 -0.066 0.000 2.204 65 E HA 0.542 4.803 4.350 -0.148 0.000 0.276 65 E C -1.081 175.421 176.600 -0.163 0.000 0.974 65 E CA -2.339 53.991 56.400 -0.117 0.000 0.815 65 E CB 3.575 33.228 29.700 -0.077 0.000 1.119 65 E HN 0.316 8.647 8.360 -0.048 0.000 0.393 66 G N 2.727 111.324 108.800 -0.338 0.000 2.608 66 G HA2 0.491 4.368 3.960 -0.139 0.000 0.291 66 G HA3 0.491 4.312 3.960 -0.320 -0.052 0.291 66 G C -3.717 170.926 174.900 -0.429 0.000 1.425 66 G CA 0.246 45.154 45.100 -0.320 0.000 0.787 66 G HN 0.016 8.008 8.290 -0.497 0.000 0.484 67 Y N 0.235 120.357 120.300 -0.297 0.000 2.425 67 Y HA 0.515 4.950 4.550 -0.191 0.000 0.344 67 Y C -2.850 173.073 175.900 0.037 0.000 0.969 67 Y CA -1.953 56.062 58.100 -0.143 0.000 1.052 67 Y CB 3.641 42.068 38.460 -0.055 0.000 1.215 67 Y HN 0.000 8.302 8.280 0.036 0.000 0.451 68 A N 4.770 127.265 122.820 -0.542 0.000 2.281 68 A HA 0.302 4.495 4.320 -0.213 0.000 0.329 68 A C -2.312 174.736 177.584 -0.894 0.000 1.122 68 A CA -1.581 50.221 52.037 -0.391 0.000 0.850 68 A CB 2.633 21.683 19.000 0.082 0.000 1.207 68 A HN 0.871 8.821 8.150 -0.333 0.000 0.495 69 K N -0.163 120.009 120.400 -0.380 0.000 2.502 69 K HA 1.060 5.512 4.320 -0.217 -0.263 0.257 69 K C -2.111 174.473 176.600 -0.026 0.000 0.938 69 K CA -1.893 54.284 56.287 -0.184 0.000 0.819 69 K CB 4.601 37.101 32.500 0.001 0.000 1.333 69 K HN -0.363 7.773 8.250 -0.191 0.000 0.434 70 I N 1.577 122.174 120.570 0.045 0.000 2.722 70 I HA 0.203 4.422 4.170 0.082 0.000 0.295 70 I C -2.468 173.740 176.117 0.152 0.000 1.161 70 I CA -0.514 60.832 61.300 0.077 0.000 1.032 70 I CB 4.193 42.208 38.000 0.025 0.000 1.244 70 I HN -0.168 8.154 8.210 0.067 -0.072 0.421 71 Y N 4.824 125.128 120.300 0.007 0.000 2.730 71 Y HA 0.506 5.257 4.550 0.019 -0.189 0.325 71 Y C -1.426 174.479 175.900 0.008 0.000 1.132 71 Y CA -1.014 57.093 58.100 0.013 0.000 1.206 71 Y CB 3.791 42.260 38.460 0.015 0.000 1.390 71 Y HN -0.412 8.003 8.280 0.224 0.000 0.555 72 N N -0.837 117.837 118.700 -0.042 0.000 2.607 72 N HA 0.109 4.850 4.740 0.001 0.000 0.207 72 N C -1.820 173.771 175.510 0.135 0.000 1.040 72 N CA 1.148 54.196 53.050 -0.004 0.000 0.947 72 N CB 2.590 41.005 38.487 -0.121 0.000 1.293 72 N HN 0.118 8.235 8.380 -0.438 0.000 0.446 73 D N -2.431 118.136 120.400 0.280 0.000 2.787 73 D HA 0.258 4.989 4.640 0.151 0.000 0.246 73 D C -0.364 176.102 176.300 0.277 0.000 1.150 73 D CA -0.993 53.143 54.000 0.228 0.000 0.864 73 D CB 1.630 42.515 40.800 0.141 0.000 1.481 73 D HN -0.353 8.242 8.370 0.376 0.000 0.509 74 E N 1.507 121.771 120.200 0.107 0.000 2.333 74 E HA -0.420 3.853 4.350 -0.129 0.000 0.198 74 E C 1.274 177.857 176.600 -0.028 0.000 1.007 74 E CA 3.205 59.593 56.400 -0.021 0.000 0.845 74 E CB -0.296 29.390 29.700 -0.024 0.000 0.766 74 E HN 0.603 9.015 8.360 0.086 0.000 0.507 75 K N -1.643 118.781 120.400 0.039 0.000 2.009 75 K HA -0.321 4.006 4.320 0.012 0.000 0.210 75 K C 1.746 178.373 176.600 0.045 0.000 1.049 75 K CA 3.288 59.597 56.287 0.036 0.000 0.929 75 K CB -0.554 31.975 32.500 0.049 0.000 0.714 75 K HN 0.180 8.433 8.250 0.069 0.038 0.440 76 A N -1.648 121.251 122.820 0.132 0.000 1.854 76 A HA -0.168 4.224 4.320 0.119 0.000 0.214 76 A C 2.161 179.767 177.584 0.037 0.000 1.192 76 A CA 2.752 54.902 52.037 0.189 0.000 0.611 76 A CB -0.877 18.353 19.000 0.383 0.000 0.832 76 A HN -0.639 7.633 8.150 0.204 0.000 0.442 77 M N 0.716 120.114 119.600 -0.336 0.000 2.082 77 M HA -0.363 3.812 4.480 -0.890 -0.228 0.258 77 M C 2.006 178.105 176.300 -0.336 0.000 1.069 77 M CA 3.310 58.080 55.300 -0.884 0.000 1.102 77 M CB 0.124 31.848 32.600 -1.461 0.000 1.336 77 M HN -0.478 7.690 8.290 -0.204 0.000 0.404 78 A N -3.744 118.951 122.820 -0.208 0.000 2.032 78 A HA -0.242 4.008 4.320 -0.118 0.000 0.221 78 A C 1.379 178.921 177.584 -0.070 0.000 1.165 78 A CA 2.658 54.629 52.037 -0.111 0.000 0.645 78 A CB -0.579 18.381 19.000 -0.067 0.000 0.807 78 A HN 0.528 8.425 8.150 -0.190 0.138 0.453 79 T N -0.635 113.889 114.554 -0.051 0.000 2.898 79 T HA -0.015 4.326 4.350 -0.016 0.000 0.241 79 T C 1.226 175.920 174.700 -0.010 0.000 1.024 79 T CA 2.481 64.572 62.100 -0.016 0.000 1.174 79 T CB 1.006 69.881 68.868 0.010 0.000 0.873 79 T HN -0.465 7.577 8.240 -0.054 0.166 0.422 80 I N 0.679 121.254 120.570 0.008 0.000 2.032 80 I HA -0.473 3.723 4.170 0.043 0.000 0.231 80 I C 0.315 176.433 176.117 0.001 0.000 1.035 80 I CA 3.223 64.545 61.300 0.035 0.000 1.312 80 I CB 0.172 38.245 38.000 0.122 0.000 1.041 80 I HN 0.282 8.392 8.210 0.022 0.113 0.390 81 E N -2.120 118.054 120.200 -0.043 0.000 2.504 81 E HA -0.179 4.168 4.350 -0.004 0.000 0.266 81 E C -1.265 175.314 176.600 -0.035 0.000 1.239 81 E CA 1.656 58.029 56.400 -0.045 0.000 1.064 81 E CB 0.521 30.155 29.700 -0.109 0.000 0.996 81 E HN -0.312 7.989 8.360 -0.099 0.000 0.479 82 T N -5.133 109.407 114.554 -0.023 0.000 2.940 82 T HA 0.227 4.566 4.350 -0.019 0.000 0.288 82 T C 0.685 175.373 174.700 -0.020 0.000 1.045 82 T CA -2.127 59.963 62.100 -0.017 0.000 1.018 82 T CB 3.039 71.904 68.868 -0.005 0.000 1.151 82 T HN -0.408 7.823 8.240 -0.016 0.000 0.529 83 K N 0.257 120.648 120.400 -0.016 0.000 2.286 83 K HA -0.300 4.008 4.320 -0.020 0.000 0.203 83 K C 1.893 178.488 176.600 -0.009 0.000 1.045 83 K CA 3.034 59.312 56.287 -0.014 0.000 0.935 83 K CB -0.480 32.014 32.500 -0.010 0.000 0.737 83 K HN 0.648 8.890 8.250 -0.013 0.000 0.460 84 S N -0.733 114.964 115.700 -0.005 0.000 2.355 84 S HA -0.196 4.276 4.470 0.003 0.000 0.222 84 S C 1.970 176.573 174.600 0.005 0.000 1.031 84 S CA 3.047 61.248 58.200 0.002 0.000 0.993 84 S CB -0.762 62.442 63.200 0.006 0.000 0.859 84 S HN -0.163 8.101 8.310 -0.005 0.043 0.453 85 V N 1.470 121.385 119.914 0.001 0.000 2.379 85 V HA -0.409 3.723 4.120 0.021 0.000 0.245 85 V C 1.443 177.531 176.094 -0.011 0.000 1.044 85 V CA 4.226 66.529 62.300 0.004 0.000 1.036 85 V CB 0.067 31.890 31.823 0.001 0.000 0.664 85 V HN -0.246 7.855 8.190 -0.003 0.086 0.453 86 L N -4.566 116.641 121.223 -0.026 0.000 2.291 86 L HA -0.221 4.097 4.340 -0.037 0.000 0.214 86 L C 0.900 177.760 176.870 -0.016 0.000 1.120 86 L CA 1.272 56.093 54.840 -0.031 0.000 0.799 86 L CB -1.357 40.676 42.059 -0.043 0.000 0.925 86 L HN -0.015 8.198 8.230 -0.028 0.000 0.446 87 E N -2.522 117.672 120.200 -0.009 0.000 2.031 87 E HA -0.379 3.967 4.350 -0.006 0.000 0.193 87 E C 1.550 178.151 176.600 0.001 0.000 0.994 87 E CA 2.658 59.056 56.400 -0.003 0.000 0.800 87 E CB 0.283 29.984 29.700 0.000 0.000 0.752 87 E HN -0.011 8.098 8.360 -0.008 0.246 0.447 88 K N -2.609 117.794 120.400 0.006 0.000 2.000 88 K HA -0.333 3.995 4.320 0.013 0.000 0.218 88 K C 0.875 177.479 176.600 0.007 0.000 1.053 88 K CA 1.889 58.183 56.287 0.012 0.000 0.946 88 K CB -0.083 32.430 32.500 0.022 0.000 0.723 88 K HN -0.817 7.438 8.250 0.008 0.000 0.446 89 N N -0.070 118.632 118.700 0.002 0.000 2.276 89 N HA -0.260 4.481 4.740 0.002 0.000 0.279 89 N C -0.289 175.220 175.510 -0.003 0.000 1.379 89 N CA 0.533 53.582 53.050 -0.002 0.000 0.886 89 N CB -0.452 38.029 38.487 -0.010 0.000 1.199 89 N HN -0.362 8.018 8.380 0.001 0.000 0.493 90 K N 1.636 122.035 120.400 -0.001 0.000 2.286 90 K HA -0.181 4.138 4.320 -0.002 0.000 0.256 90 K C 1.007 177.604 176.600 -0.004 0.000 0.999 90 K CA -0.040 56.246 56.287 -0.002 0.000 0.908 90 K CB 0.617 33.116 32.500 -0.002 0.000 0.981 90 K HN -0.110 8.140 8.250 0.001 0.000 0.500 91 I N 0.773 121.340 120.570 -0.005 0.000 2.034 91 I HA -0.251 3.915 4.170 -0.006 0.000 0.228 91 I C 1.104 177.217 176.117 -0.005 0.000 1.041 91 I CA 2.255 63.552 61.300 -0.005 0.000 1.321 91 I CB -0.598 37.399 38.000 -0.005 0.000 1.062 91 I HN 0.204 8.412 8.210 -0.004 0.000 0.389 92 E N -1.531 118.666 120.200 -0.005 0.000 2.299 92 E HA 0.090 4.437 4.350 -0.005 0.000 0.260 92 E C -0.888 175.709 176.600 -0.005 0.000 0.944 92 E CA -0.491 55.906 56.400 -0.005 0.000 0.815 92 E CB 1.760 31.457 29.700 -0.005 0.000 1.252 92 E HN -0.337 8.020 8.360 -0.005 0.000 0.418 93 E N 0.069 120.266 120.200 -0.006 0.000 2.390 93 E HA 0.270 4.616 4.350 -0.007 0.000 0.249 93 E C -0.909 175.687 176.600 -0.007 0.000 0.981 93 E CA -0.788 55.608 56.400 -0.007 0.000 0.860 93 E CB 1.906 31.601 29.700 -0.007 0.000 1.278 93 E HN 0.235 8.592 8.360 -0.005 0.000 0.416 94 E N -0.257 119.938 120.200 -0.008 0.000 4.034 94 E HA 0.028 4.374 4.350 -0.007 0.000 0.297 94 E C -1.258 175.337 176.600 -0.008 0.000 1.372 94 E CA -0.674 55.721 56.400 -0.008 0.000 1.555 94 E CB 0.628 30.323 29.700 -0.010 0.000 1.488 94 E HN 0.131 8.485 8.360 -0.009 0.000 0.782 95 A N -0.957 121.858 122.820 -0.008 0.000 1.331 95 A HA 0.089 4.404 4.320 -0.008 0.000 0.223 95 A C 0.093 177.672 177.584 -0.007 0.000 1.297 95 A CA -0.083 51.950 52.037 -0.007 0.000 1.172 95 A CB 0.110 19.106 19.000 -0.006 0.000 0.760 95 A HN 0.169 8.314 8.150 -0.008 0.000 0.547 96 E N 2.057 122.253 120.200 -0.008 0.000 2.045 96 E HA -0.356 3.990 4.350 -0.007 0.000 0.212 96 E C 0.026 176.622 176.600 -0.006 0.000 1.039 96 E CA 2.283 58.679 56.400 -0.007 0.000 0.860 96 E CB 0.578 30.274 29.700 -0.008 0.000 0.776 96 E HN 0.752 9.107 8.360 -0.009 0.000 0.467 97 A N -3.435 119.381 122.820 -0.006 0.000 2.586 97 A HA 0.192 4.509 4.320 -0.005 0.000 0.291 97 A C -0.811 176.770 177.584 -0.005 0.000 1.062 97 A CA -0.592 51.442 52.037 -0.005 0.000 0.666 97 A CB 1.150 20.148 19.000 -0.005 0.000 1.281 97 A HN -0.245 7.901 8.150 -0.006 0.000 0.421 98 E N -0.878 119.319 120.200 -0.005 0.000 2.086 98 E HA -0.254 4.093 4.350 -0.005 0.000 0.200 98 E C 0.075 176.672 176.600 -0.005 0.000 1.012 98 E CA 1.888 58.285 56.400 -0.005 0.000 0.812 98 E CB 0.435 30.132 29.700 -0.004 0.000 0.743 98 E HN 0.297 8.654 8.360 -0.004 0.000 0.453 99 V N -4.044 115.867 119.914 -0.005 0.000 2.614 99 V HA -0.008 4.109 4.120 -0.005 0.000 0.291 99 V C -1.558 174.533 176.094 -0.005 0.000 1.049 99 V CA -0.097 62.200 62.300 -0.005 0.000 1.038 99 V CB 0.285 32.105 31.823 -0.004 0.000 0.980 99 V HN -0.609 7.578 8.190 -0.004 0.000 0.481 100 A N 4.466 127.283 122.820 -0.006 0.000 2.566 100 A HA 0.239 4.555 4.320 -0.006 0.000 0.290 100 A C -0.915 176.665 177.584 -0.006 0.000 1.071 100 A CA -0.358 51.675 52.037 -0.006 0.000 0.658 100 A CB 1.153 20.148 19.000 -0.007 0.000 1.285 100 A HN -0.386 7.761 8.150 -0.006 0.000 0.427 101 E N -0.590 119.606 120.200 -0.007 0.000 8.951 101 E HA -0.355 3.991 4.350 -0.007 0.000 0.467 101 E C 0.118 176.715 176.600 -0.006 0.000 1.277 101 E CA 0.659 57.055 56.400 -0.007 0.000 2.218 101 E CB 0.311 30.006 29.700 -0.008 0.000 1.018 101 E HN 0.320 8.675 8.360 -0.007 0.000 0.336 102 E N 0.000 120.197 120.200 -0.005 0.000 2.725 102 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 102 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 102 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 102 E HN 0.000 8.357 8.360 -0.006 0.000 0.440