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 1pla_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEVKLGSDDG GLVFSPSSFT VAAGEKITFK NNAGFPHNIV FDEDEVPAGV DATA SEQUENCE NAEKISQPEY LNGAGETYEV TLTEKGTYKF YCEPHAGAGM KGEVTVN 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 A HA 0.000 4.236 4.320 -0.139 0.000 0.244 1 A C 0.000 177.461 177.584 -0.205 0.000 1.274 1 A CA 0.000 51.944 52.037 -0.154 0.000 0.836 1 A CB 0.000 18.894 19.000 -0.176 0.000 0.831 2 E N 0.603 120.662 120.200 -0.235 0.000 2.241 2 E HA 0.598 4.820 4.350 -0.212 0.000 0.263 2 E C -1.144 175.310 176.600 -0.243 0.000 0.882 2 E CA -1.300 54.975 56.400 -0.208 0.000 0.769 2 E CB 2.730 32.354 29.700 -0.126 0.000 1.185 2 E HN 0.129 8.342 8.360 -0.245 0.000 0.415 3 V N 5.744 125.515 119.914 -0.238 0.000 2.448 3 V HA 0.261 4.460 4.120 -0.134 -0.159 0.295 3 V C -1.009 175.092 176.094 0.011 0.000 1.025 3 V CA -2.050 60.178 62.300 -0.120 0.000 0.859 3 V CB 1.633 33.420 31.823 -0.060 0.000 0.988 3 V HN 0.758 8.790 8.190 -0.263 0.000 0.431 4 K N 6.951 127.362 120.400 0.019 0.000 2.263 4 K HA 0.553 5.093 4.320 0.036 -0.198 0.272 4 K C -0.623 175.967 176.600 -0.017 0.000 1.033 4 K CA -1.438 54.862 56.287 0.022 0.000 0.884 4 K CB 1.285 33.794 32.500 0.014 0.000 1.107 4 K HN 0.917 9.072 8.250 0.007 0.099 0.460 5 L N 5.004 126.180 121.223 -0.078 0.000 2.385 5 L HA -0.127 3.936 4.340 -0.461 0.000 0.281 5 L C -0.194 176.576 176.870 -0.166 0.000 1.106 5 L CA -0.146 54.467 54.840 -0.378 0.000 0.856 5 L CB -0.284 41.288 42.059 -0.812 0.000 1.186 5 L HN 0.678 8.795 8.230 -0.006 0.110 0.453 6 G N 4.282 113.003 108.800 -0.132 0.000 3.383 6 G HA2 -0.335 3.725 3.960 -0.032 0.000 0.685 6 G HA3 -0.335 3.681 3.960 0.093 0.000 0.685 6 G C -1.075 173.825 174.900 -0.000 0.000 1.104 6 G CA -0.735 44.364 45.100 -0.001 0.000 0.957 6 G HN -0.092 8.069 8.290 -0.216 0.000 0.461 7 S N 1.644 117.336 115.700 -0.013 0.000 2.589 7 S HA -0.138 4.336 4.470 0.007 0.000 0.265 7 S C 0.040 174.640 174.600 0.001 0.000 1.342 7 S CA -0.362 57.838 58.200 -0.000 0.000 1.005 7 S CB 1.207 64.407 63.200 0.000 0.000 0.909 7 S HN -0.090 8.204 8.310 -0.026 0.000 0.555 8 D N -1.562 118.842 120.400 0.007 0.000 2.348 8 D HA -0.099 4.548 4.640 0.010 0.000 0.216 8 D C -0.732 175.566 176.300 -0.003 0.000 0.970 8 D CA 2.447 56.451 54.000 0.006 0.000 0.889 8 D CB 0.210 41.016 40.800 0.011 0.000 0.912 8 D HN 0.418 8.794 8.370 0.009 0.000 0.524 9 D N -7.112 113.284 120.400 -0.006 0.000 2.456 9 D HA -0.046 4.584 4.640 -0.015 0.000 0.530 9 D C 0.438 176.733 176.300 -0.009 0.000 1.034 9 D CA 0.296 54.290 54.000 -0.009 0.000 1.092 9 D CB -0.523 40.274 40.800 -0.004 0.000 1.552 9 D HN -0.547 7.759 8.370 -0.003 0.061 0.388 10 G N -1.156 107.641 108.800 -0.005 0.000 2.484 10 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 10 G HA3 -0.134 3.828 3.960 0.004 0.000 0.218 10 G C -0.157 174.737 174.900 -0.009 0.000 1.130 10 G CA 0.062 45.161 45.100 -0.002 0.000 0.784 10 G HN -0.113 8.175 8.290 -0.003 0.000 0.543 11 G N -0.557 108.230 108.800 -0.021 0.000 2.358 11 G HA2 -0.199 3.733 3.960 -0.047 0.000 0.198 11 G HA3 -0.199 3.745 3.960 -0.027 0.000 0.198 11 G C -1.958 172.911 174.900 -0.053 0.000 1.220 11 G CA -0.636 44.443 45.100 -0.036 0.000 1.187 11 G HN -0.245 8.001 8.290 -0.021 0.031 0.544 12 L N 3.207 124.392 121.223 -0.064 0.000 2.272 12 L HA 0.144 4.425 4.340 -0.098 0.000 0.284 12 L C -1.163 175.682 176.870 -0.041 0.000 1.045 12 L CA -0.276 54.507 54.840 -0.094 0.000 0.842 12 L CB -0.376 41.572 42.059 -0.186 0.000 1.224 12 L HN 0.140 8.340 8.230 -0.050 0.000 0.430 13 V N -2.831 117.054 119.914 -0.048 0.000 3.178 13 V HA 0.360 4.526 4.120 0.077 0.000 0.302 13 V C -2.095 173.984 176.094 -0.025 0.000 1.262 13 V CA -2.949 59.363 62.300 0.020 0.000 1.030 13 V CB 3.404 35.266 31.823 0.064 0.000 1.074 13 V HN -0.516 7.632 8.190 -0.070 0.000 0.438 14 F N 1.717 121.713 119.950 0.077 0.000 2.466 14 F HA 0.011 4.610 4.527 0.120 0.000 0.363 14 F C -0.371 175.503 175.800 0.123 0.000 1.109 14 F CA 0.942 59.019 58.000 0.128 0.000 1.161 14 F CB -0.027 39.082 39.000 0.180 0.000 1.117 14 F HN 0.558 9.105 8.300 0.413 0.000 0.539 15 S N 5.930 121.747 115.700 0.194 0.000 2.520 15 S HA 0.398 4.952 4.470 0.140 0.000 0.324 15 S C -2.180 172.460 174.600 0.066 0.000 1.069 15 S CA -2.585 55.688 58.200 0.122 0.000 1.121 15 S CB 0.896 64.128 63.200 0.053 0.000 0.971 15 S HN -0.017 8.362 8.310 0.115 0.000 0.463 16 P HA 0.071 4.561 4.420 0.116 0.000 0.275 16 P C -1.388 176.111 177.300 0.332 0.000 1.270 16 P CA -0.296 62.884 63.100 0.134 0.000 0.791 16 P CB 0.845 32.596 31.700 0.085 0.000 1.089 17 S N -2.265 113.625 115.700 0.317 0.000 2.384 17 S HA -0.082 4.710 4.470 0.379 -0.095 0.217 17 S C -0.309 174.446 174.600 0.259 0.000 1.041 17 S CA 1.900 60.276 58.200 0.293 0.000 0.948 17 S CB 0.832 64.126 63.200 0.157 0.000 0.872 17 S HN 0.057 8.513 8.310 0.242 0.000 0.512 18 S N -1.007 114.830 115.700 0.227 0.000 2.500 18 S HA 0.684 5.257 4.470 -0.201 -0.223 0.301 18 S C -0.932 173.802 174.600 0.223 0.000 1.092 18 S CA -1.359 56.864 58.200 0.039 0.000 1.030 18 S CB 1.629 64.801 63.200 -0.046 0.000 1.031 18 S HN -0.653 7.790 8.310 0.221 0.000 0.483 19 F N 1.167 121.173 119.950 0.094 0.000 2.635 19 F HA 0.355 4.921 4.527 0.065 0.000 0.314 19 F C -1.644 174.216 175.800 0.100 0.000 1.119 19 F CA -0.954 57.097 58.000 0.086 0.000 1.000 19 F CB 1.973 41.023 39.000 0.084 0.000 1.278 19 F HN 0.231 8.057 8.300 -0.791 0.000 0.446 20 T N 1.280 115.941 114.554 0.178 0.000 2.913 20 T HA -0.007 4.510 4.350 0.075 -0.122 0.287 20 T C -0.974 173.836 174.700 0.184 0.000 1.008 20 T CA -1.166 61.009 62.100 0.126 0.000 1.067 20 T CB 0.809 69.732 68.868 0.092 0.000 0.996 20 T HN -0.013 8.341 8.240 0.190 0.000 0.513 21 V N -2.620 117.384 119.914 0.150 0.000 3.165 21 V HA 0.425 4.624 4.120 0.131 0.000 0.309 21 V C -2.606 173.544 176.094 0.094 0.000 1.267 21 V CA -3.273 59.110 62.300 0.138 0.000 1.067 21 V CB 2.950 34.874 31.823 0.168 0.000 1.082 21 V HN 0.212 8.369 8.190 0.126 0.108 0.451 22 A N -1.699 121.164 122.820 0.072 0.000 2.303 22 A HA 0.427 4.935 4.320 0.058 -0.153 0.317 22 A C -0.510 177.102 177.584 0.047 0.000 1.149 22 A CA -2.288 49.782 52.037 0.054 0.000 0.822 22 A CB 1.549 20.573 19.000 0.040 0.000 1.131 22 A HN 0.103 8.294 8.150 0.069 0.000 0.493 23 A N 1.345 124.194 122.820 0.047 0.000 2.752 23 A HA -0.213 4.132 4.320 0.042 0.000 0.292 23 A C 0.349 177.946 177.584 0.022 0.000 1.597 23 A CA 0.736 52.797 52.037 0.040 0.000 1.241 23 A CB -1.435 17.592 19.000 0.045 0.000 1.061 23 A HN 0.540 8.719 8.150 0.050 0.000 0.576 24 G N 3.042 111.849 108.800 0.012 0.000 2.407 24 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.210 24 G HA3 -0.186 3.777 3.960 0.004 0.000 0.210 24 G C -1.253 173.646 174.900 -0.002 0.000 1.015 24 G CA -0.313 44.788 45.100 0.001 0.000 0.807 24 G HN 0.108 8.398 8.290 0.012 0.007 0.539 25 E N 0.866 121.068 120.200 0.003 0.000 2.216 25 E HA 0.168 4.515 4.350 -0.004 0.000 0.279 25 E C -0.944 175.647 176.600 -0.016 0.000 0.997 25 E CA -1.812 54.588 56.400 0.001 0.000 0.817 25 E CB 1.981 31.697 29.700 0.026 0.000 1.096 25 E HN -0.509 7.856 8.360 0.008 0.000 0.393 26 K N 4.639 125.021 120.400 -0.030 0.000 2.312 26 K HA 0.010 4.303 4.320 -0.046 0.000 0.287 26 K C -0.530 176.024 176.600 -0.076 0.000 1.062 26 K CA -0.015 56.242 56.287 -0.050 0.000 0.934 26 K CB 0.441 32.909 32.500 -0.054 0.000 1.027 26 K HN 0.340 8.573 8.250 -0.028 0.000 0.478 27 I N 7.861 128.375 120.570 -0.094 0.000 2.328 27 I HA 0.102 4.297 4.170 -0.214 -0.153 0.287 27 I C -1.120 174.817 176.117 -0.300 0.000 1.012 27 I CA -0.798 60.379 61.300 -0.205 0.000 1.195 27 I CB 1.614 39.513 38.000 -0.167 0.000 1.350 27 I HN 0.828 8.896 8.210 -0.066 0.102 0.464 28 T N 6.442 120.813 114.554 -0.305 0.000 2.756 28 T HA 0.430 4.908 4.350 -0.086 -0.180 0.290 28 T C -0.361 174.190 174.700 -0.249 0.000 0.985 28 T CA -2.474 59.509 62.100 -0.196 0.000 0.955 28 T CB 0.664 69.472 68.868 -0.101 0.000 0.930 28 T HN 0.145 8.217 8.240 -0.278 0.000 0.451 29 F N 7.595 127.616 119.950 0.117 0.000 2.405 29 F HA 0.238 4.983 4.527 0.111 -0.152 0.358 29 F C -1.099 174.749 175.800 0.080 0.000 1.151 29 F CA -0.056 58.017 58.000 0.122 0.000 1.161 29 F CB -0.370 38.739 39.000 0.181 0.000 1.245 29 F HN 0.505 8.952 8.300 0.245 0.000 0.545 30 K N 4.117 124.610 120.400 0.155 0.000 2.159 30 K HA 0.346 4.858 4.320 0.109 -0.126 0.266 30 K C -0.723 175.942 176.600 0.108 0.000 0.975 30 K CA -1.681 54.668 56.287 0.102 0.000 0.865 30 K CB 2.824 35.350 32.500 0.043 0.000 1.087 30 K HN 0.945 9.153 8.250 0.104 0.105 0.446 31 N N 6.065 124.834 118.700 0.115 0.000 2.470 31 N HA -0.062 4.837 4.740 0.264 0.000 0.268 31 N C -0.656 174.985 175.510 0.218 0.000 1.136 31 N CA 0.259 53.432 53.050 0.205 0.000 0.961 31 N CB -0.056 38.497 38.487 0.110 0.000 1.067 31 N HN -0.091 8.339 8.380 0.083 0.000 0.468 32 N N 4.645 123.522 118.700 0.294 0.000 2.463 32 N HA -0.043 4.807 4.740 0.183 0.000 0.183 32 N C -0.373 175.339 175.510 0.337 0.000 1.064 32 N CA 1.434 54.627 53.050 0.237 0.000 0.879 32 N CB 1.925 40.486 38.487 0.122 0.000 1.148 32 N HN 0.351 8.913 8.380 0.303 0.000 0.451 33 A N -4.296 118.739 122.820 0.359 0.000 2.381 33 A HA 0.103 4.395 4.320 -0.046 0.000 0.218 33 A C -0.912 176.389 177.584 -0.472 0.000 2.810 33 A CA 0.673 52.685 52.037 -0.042 0.000 1.564 33 A CB 0.574 19.557 19.000 -0.027 0.000 0.368 33 A HN -0.621 7.765 8.150 0.394 0.000 0.558 34 G N -0.952 107.704 108.800 -0.239 0.000 4.757 34 G HA2 0.260 3.920 3.960 -0.501 0.000 0.303 34 G HA3 0.260 4.128 3.960 -0.153 0.000 0.303 34 G C -2.096 172.412 174.900 -0.653 0.000 1.318 34 G CA -0.807 44.066 45.100 -0.379 0.000 1.020 34 G HN -0.166 8.264 8.290 0.234 0.000 0.589 35 F N -2.172 117.639 119.950 -0.231 0.000 2.380 35 F HA 0.240 4.589 4.527 -0.429 -0.078 0.321 35 F C -1.228 174.503 175.800 -0.116 0.000 1.103 35 F CA -4.936 52.937 58.000 -0.213 0.000 1.067 35 F CB -0.566 38.420 39.000 -0.024 0.000 1.265 35 F HN -0.744 6.353 8.300 -2.005 0.000 0.517 36 P HA 0.145 4.879 4.420 0.256 -0.160 0.279 36 P C -1.753 175.580 177.300 0.055 0.000 1.239 36 P CA -0.647 62.535 63.100 0.136 0.000 0.789 36 P CB 1.016 32.771 31.700 0.092 0.000 0.933 37 H N 1.036 120.256 119.070 0.250 0.000 2.595 37 H HA 0.246 4.962 4.556 0.267 0.000 0.346 37 H C -1.757 173.655 175.328 0.140 0.000 1.181 37 H CA -0.453 55.721 56.048 0.210 0.000 1.242 37 H CB 4.177 34.040 29.762 0.168 0.000 1.652 37 H HN -0.175 8.283 8.280 0.298 0.000 0.548 38 N N -0.622 118.235 118.700 0.263 0.000 2.287 38 N HA 0.180 4.969 4.740 0.082 0.000 0.289 38 N C -2.411 173.129 175.510 0.049 0.000 1.066 38 N CA -0.544 52.579 53.050 0.122 0.000 0.841 38 N CB 3.179 41.751 38.487 0.143 0.000 1.599 38 N HN -0.166 8.414 8.380 0.334 0.000 0.476 39 I N 3.720 124.251 120.570 -0.065 0.000 2.439 39 I HA 0.384 4.698 4.170 -0.034 -0.165 0.285 39 I C -1.846 174.187 176.117 -0.141 0.000 1.021 39 I CA -0.828 60.406 61.300 -0.110 0.000 1.091 39 I CB 1.917 39.762 38.000 -0.258 0.000 1.242 39 I HN 0.158 8.304 8.210 -0.105 0.000 0.439 40 V N 4.393 124.175 119.914 -0.218 0.000 2.735 40 V HA 0.368 4.492 4.120 0.006 0.000 0.310 40 V C -1.929 174.143 176.094 -0.037 0.000 1.061 40 V CA -1.906 60.313 62.300 -0.134 0.000 0.913 40 V CB 2.911 34.570 31.823 -0.273 0.000 1.005 40 V HN 0.332 8.302 8.190 -0.366 0.000 0.428 41 F N 4.331 124.241 119.950 -0.067 0.000 2.391 41 F HA 0.072 4.714 4.527 0.192 0.000 0.359 41 F C -0.519 175.366 175.800 0.142 0.000 1.122 41 F CA -0.911 57.142 58.000 0.089 0.000 1.120 41 F CB 0.924 39.967 39.000 0.072 0.000 1.142 41 F HN 0.675 9.198 8.300 0.371 0.000 0.483 42 D N 3.752 124.324 120.400 0.287 0.000 2.376 42 D HA -0.214 4.606 4.640 0.301 0.000 0.278 42 D C 0.834 177.250 176.300 0.193 0.000 1.384 42 D CA 0.419 54.576 54.000 0.262 0.000 1.033 42 D CB 0.251 41.158 40.800 0.177 0.000 1.102 42 D HN 0.250 8.755 8.370 0.226 0.000 0.530 43 E N 4.627 124.928 120.200 0.170 0.000 2.533 43 E HA -0.274 4.166 4.350 0.150 0.000 0.203 43 E C -0.293 176.358 176.600 0.085 0.000 1.101 43 E CA 1.637 58.113 56.400 0.127 0.000 0.894 43 E CB -0.693 29.066 29.700 0.097 0.000 0.843 43 E HN -0.313 8.150 8.360 0.171 0.000 0.552 44 D N -2.804 117.641 120.400 0.075 0.000 2.360 44 D HA 0.031 4.690 4.640 0.033 0.000 0.210 44 D C -0.364 175.949 176.300 0.023 0.000 1.047 44 D CA 1.351 55.374 54.000 0.038 0.000 0.854 44 D CB 0.249 41.063 40.800 0.023 0.000 0.936 44 D HN -0.052 8.421 8.370 0.094 -0.046 0.514 45 E N -1.294 118.928 120.200 0.037 0.000 2.810 45 E HA 0.167 4.512 4.350 -0.009 0.000 0.214 45 E C -1.377 175.233 176.600 0.017 0.000 0.980 45 E CA -0.395 56.011 56.400 0.009 0.000 1.159 45 E CB 2.197 31.890 29.700 -0.010 0.000 1.047 45 E HN -0.237 8.007 8.360 0.070 0.158 0.484 46 V N 1.458 121.407 119.914 0.058 0.000 2.617 46 V HA 0.174 4.315 4.120 0.034 0.000 0.298 46 V C -2.004 174.081 176.094 -0.015 0.000 1.048 46 V CA -3.088 59.253 62.300 0.068 0.000 0.964 46 V CB 1.548 33.493 31.823 0.204 0.000 1.004 46 V HN -0.683 7.549 8.190 0.071 0.000 0.466 47 P HA -0.083 4.279 4.420 -0.098 0.000 0.264 47 P C -1.091 176.199 177.300 -0.016 0.000 1.179 47 P CA -0.252 62.794 63.100 -0.091 0.000 0.763 47 P CB 0.497 32.115 31.700 -0.137 0.000 0.806 48 A N 3.004 125.816 122.820 -0.015 0.000 3.030 48 A HA -0.140 4.187 4.320 0.011 0.000 0.273 48 A C -0.515 177.075 177.584 0.010 0.000 1.841 48 A CA 0.731 52.770 52.037 0.002 0.000 1.479 48 A CB -1.575 17.423 19.000 -0.002 0.000 1.048 48 A HN 0.406 8.539 8.150 -0.028 0.000 0.612 49 G N 0.376 109.189 108.800 0.022 0.000 3.953 49 G HA2 -0.103 3.869 3.960 0.020 0.000 0.175 49 G HA3 -0.103 3.871 3.960 0.024 0.000 0.175 49 G C -1.271 173.653 174.900 0.040 0.000 0.875 49 G CA 0.745 45.860 45.100 0.026 0.000 0.908 49 G HN 0.316 8.573 8.290 0.029 0.050 0.367 50 V N 3.232 123.184 119.914 0.065 0.000 2.356 50 V HA -0.077 4.080 4.120 0.061 0.000 0.258 50 V C -0.426 175.707 176.094 0.066 0.000 1.065 50 V CA -0.353 62.000 62.300 0.088 0.000 0.935 50 V CB -0.326 31.620 31.823 0.204 0.000 1.061 50 V HN -0.579 7.648 8.190 0.063 0.000 0.484 51 N N 7.184 125.899 118.700 0.025 0.000 2.292 51 N HA -0.213 4.540 4.740 0.022 0.000 0.242 51 N C 0.200 175.702 175.510 -0.013 0.000 1.243 51 N CA 1.404 54.459 53.050 0.008 0.000 0.851 51 N CB 1.494 39.973 38.487 -0.014 0.000 1.093 51 N HN -0.127 8.264 8.380 0.018 0.000 0.450 52 A N 1.917 124.741 122.820 0.006 0.000 2.267 52 A HA 0.077 4.358 4.320 -0.065 0.000 0.213 52 A C -0.163 177.382 177.584 -0.065 0.000 1.192 52 A CA 1.544 53.582 52.037 0.001 0.000 0.851 52 A CB 0.720 19.797 19.000 0.130 0.000 0.881 52 A HN 0.555 8.719 8.150 0.023 0.000 0.494 53 E N -1.792 118.372 120.200 -0.059 0.000 2.216 53 E HA -0.120 4.187 4.350 -0.072 0.000 0.192 53 E C 1.013 177.551 176.600 -0.104 0.000 0.973 53 E CA 1.901 58.258 56.400 -0.071 0.000 0.851 53 E CB -0.769 28.907 29.700 -0.040 0.000 0.804 53 E HN -0.436 7.848 8.360 -0.039 0.053 0.477 54 K N -2.779 117.558 120.400 -0.104 0.000 2.211 54 K HA -0.164 4.121 4.320 -0.059 0.000 0.203 54 K C 1.304 177.821 176.600 -0.139 0.000 1.050 54 K CA 2.178 58.409 56.287 -0.093 0.000 0.945 54 K CB -0.012 32.444 32.500 -0.074 0.000 0.732 54 K HN -0.233 7.961 8.250 -0.092 0.000 0.451 55 I N -9.334 111.066 120.570 -0.283 0.000 2.731 55 I HA 0.096 4.128 4.170 -0.230 0.000 0.260 55 I C 0.342 176.177 176.117 -0.469 0.000 1.138 55 I CA 0.098 61.135 61.300 -0.438 0.000 1.461 55 I CB 0.190 37.653 38.000 -0.894 0.000 1.128 55 I HN -0.381 7.627 8.210 -0.302 0.020 0.438 56 S N 1.446 116.901 115.700 -0.409 0.000 2.576 56 S HA -0.187 4.201 4.470 -0.135 0.000 0.272 56 S C -1.096 173.308 174.600 -0.326 0.000 1.352 56 S CA 1.942 60.004 58.200 -0.230 0.000 1.021 56 S CB 0.844 63.998 63.200 -0.077 0.000 0.887 56 S HN -0.655 7.423 8.310 -0.387 0.000 0.542 57 Q N -1.212 118.375 119.800 -0.356 0.000 3.244 57 Q HA 0.496 4.623 4.340 -0.355 0.000 0.249 57 Q C -1.816 174.003 176.000 -0.302 0.000 0.951 57 Q CA -2.443 53.109 55.803 -0.417 0.000 0.740 57 Q CB -0.837 27.457 28.738 -0.740 0.000 1.334 57 Q HN 0.257 8.361 8.270 -0.276 0.000 0.448 58 P HA -0.179 4.035 4.420 -0.343 0.000 0.221 58 P C -0.293 176.673 177.300 -0.556 0.000 1.145 58 P CA 1.010 63.893 63.100 -0.361 0.000 0.795 58 P CB 0.166 31.699 31.700 -0.278 0.000 0.775 59 E N -1.974 118.013 120.200 -0.355 0.000 2.311 59 E HA -0.159 3.989 4.350 -0.336 0.000 0.247 59 E C 0.084 176.550 176.600 -0.223 0.000 1.215 59 E CA 0.052 56.282 56.400 -0.283 0.000 0.957 59 E CB -1.687 27.949 29.700 -0.107 0.000 1.020 59 E HN -0.083 8.075 8.360 -0.263 0.045 0.461 60 Y N 3.231 123.529 120.300 -0.004 0.000 2.844 60 Y HA -0.307 4.247 4.550 0.007 0.000 0.350 60 Y C 0.824 176.742 175.900 0.030 0.000 1.277 60 Y CA 1.670 59.776 58.100 0.009 0.000 1.478 60 Y CB 0.335 38.798 38.460 0.004 0.000 1.346 60 Y HN -0.485 7.208 8.280 -0.978 0.000 0.660 61 L N -4.702 116.653 121.223 0.220 0.000 2.596 61 L HA 0.503 4.917 4.340 0.123 0.000 0.265 61 L C -1.279 175.675 176.870 0.139 0.000 0.962 61 L CA -0.511 54.416 54.840 0.146 0.000 0.891 61 L CB 1.626 43.763 42.059 0.129 0.000 1.248 61 L HN -0.134 8.252 8.230 0.260 0.000 0.410 62 N N 0.644 119.406 118.700 0.103 0.000 2.273 62 N HA 0.013 4.870 4.740 0.195 0.000 0.231 62 N C 0.064 175.573 175.510 -0.002 0.000 1.134 62 N CA -0.508 52.609 53.050 0.112 0.000 0.856 62 N CB -0.018 38.533 38.487 0.107 0.000 1.068 62 N HN 0.293 8.727 8.380 0.090 0.000 0.510 63 G N -1.165 107.587 108.800 -0.079 0.000 2.390 63 G HA2 -0.010 3.871 3.960 -0.131 0.000 0.270 63 G HA3 -0.010 3.882 3.960 -0.112 0.000 0.270 63 G C -0.870 173.748 174.900 -0.470 0.000 1.211 63 G CA -0.915 44.080 45.100 -0.176 0.000 0.842 63 G HN -0.526 7.669 8.290 -0.022 0.082 0.519 64 A N 3.404 125.923 122.820 -0.501 0.000 2.350 64 A HA -0.050 3.316 4.320 -1.590 0.000 0.293 64 A C -0.018 177.355 177.584 -0.353 0.000 1.231 64 A CA 0.204 51.800 52.037 -0.734 0.000 0.883 64 A CB -0.707 18.084 19.000 -0.347 0.000 1.133 64 A HN 0.309 8.285 8.150 -0.290 0.000 0.533 65 G N 4.182 112.793 108.800 -0.315 0.000 2.213 65 G HA2 -0.379 3.667 3.960 -0.062 0.000 0.236 65 G HA3 -0.379 3.527 3.960 -0.089 0.000 0.236 65 G C -0.155 174.699 174.900 -0.077 0.000 0.991 65 G CA -0.316 44.714 45.100 -0.116 0.000 0.629 65 G HN 0.433 8.444 8.290 -0.465 0.000 0.517 66 E N 1.065 121.201 120.200 -0.105 0.000 2.436 66 E HA 0.027 4.363 4.350 -0.023 0.000 0.262 66 E C -0.934 175.686 176.600 0.033 0.000 1.063 66 E CA 1.118 57.499 56.400 -0.031 0.000 0.944 66 E CB 0.745 30.427 29.700 -0.029 0.000 0.950 66 E HN -0.510 7.644 8.360 -0.192 0.091 0.444 67 T N -2.165 112.428 114.554 0.066 0.000 2.816 67 T HA 0.682 5.297 4.350 0.181 -0.157 0.299 67 T C -1.670 173.143 174.700 0.188 0.000 1.230 67 T CA -1.849 60.331 62.100 0.134 0.000 1.007 67 T CB 3.111 72.028 68.868 0.082 0.000 1.289 67 T HN -0.101 8.165 8.240 0.043 0.000 0.508 68 Y N 1.187 121.575 120.300 0.145 0.000 2.386 68 Y HA 0.209 4.807 4.550 0.080 0.000 0.334 68 Y C -2.037 173.965 175.900 0.169 0.000 1.002 68 Y CA -0.944 57.241 58.100 0.142 0.000 1.068 68 Y CB 3.196 41.750 38.460 0.157 0.000 1.203 68 Y HN -0.120 8.391 8.280 0.386 0.000 0.443 69 E N 6.148 126.238 120.200 -0.184 0.000 2.319 69 E HA 0.360 4.889 4.350 0.029 -0.162 0.268 69 E C -1.354 175.308 176.600 0.103 0.000 1.050 69 E CA -0.912 55.463 56.400 -0.042 0.000 0.878 69 E CB 1.908 31.518 29.700 -0.151 0.000 1.066 69 E HN 0.170 8.161 8.360 -0.615 0.000 0.406 70 V N 0.669 120.644 119.914 0.101 0.000 2.817 70 V HA 0.169 4.345 4.120 0.094 0.000 0.303 70 V C -2.131 173.961 176.094 -0.004 0.000 1.151 70 V CA -0.499 61.864 62.300 0.104 0.000 0.929 70 V CB 4.697 36.662 31.823 0.237 0.000 1.030 70 V HN 0.088 8.292 8.190 0.024 0.000 0.427 71 T N 8.897 123.427 114.554 -0.040 0.000 3.064 71 T HA 0.457 4.952 4.350 -0.049 -0.174 0.367 71 T C -0.355 174.293 174.700 -0.086 0.000 1.202 71 T CA -1.164 60.903 62.100 -0.055 0.000 1.133 71 T CB 0.066 68.908 68.868 -0.044 0.000 1.074 71 T HN 0.042 8.258 8.240 -0.040 0.000 0.519 72 L N 5.266 126.411 121.223 -0.130 0.000 2.453 72 L HA 0.215 4.451 4.340 -0.174 0.000 0.261 72 L C -0.501 176.330 176.870 -0.064 0.000 1.179 72 L CA 0.027 54.759 54.840 -0.180 0.000 0.813 72 L CB 0.832 42.630 42.059 -0.434 0.000 1.110 72 L HN 0.095 8.251 8.230 -0.123 0.000 0.466 73 T N -1.364 113.185 114.554 -0.009 0.000 3.967 73 T HA 0.034 4.406 4.350 0.035 0.000 0.262 73 T C -1.249 173.500 174.700 0.083 0.000 0.966 73 T CA -0.260 61.861 62.100 0.035 0.000 1.169 73 T CB -0.533 68.344 68.868 0.015 0.000 1.038 73 T HN 0.207 8.445 8.240 -0.003 0.000 0.541 74 E N 2.537 122.833 120.200 0.160 0.000 2.502 74 E HA 0.194 4.608 4.350 0.107 0.000 0.261 74 E C -1.347 175.371 176.600 0.196 0.000 0.974 74 E CA -1.160 55.342 56.400 0.171 0.000 0.795 74 E CB 1.543 31.359 29.700 0.193 0.000 1.385 74 E HN -0.575 7.905 8.360 0.200 0.000 0.400 75 K N 3.503 123.974 120.400 0.119 0.000 2.401 75 K HA -0.397 4.051 4.320 0.122 -0.055 0.267 75 K C -0.554 176.081 176.600 0.057 0.000 1.140 75 K CA 0.545 56.889 56.287 0.095 0.000 1.199 75 K CB -1.397 31.137 32.500 0.055 0.000 0.822 75 K HN 0.414 8.719 8.250 0.091 0.000 0.488 76 G N 3.928 112.763 108.800 0.058 0.000 2.441 76 G HA2 -0.007 3.916 3.960 -0.062 0.000 0.225 76 G HA3 -0.007 3.835 3.960 -0.196 0.000 0.225 76 G C -2.660 172.174 174.900 -0.110 0.000 1.200 76 G CA 0.436 45.484 45.100 -0.087 0.000 0.947 76 G HN -0.186 8.098 8.290 0.141 0.090 0.484 77 T N 1.542 115.900 114.554 -0.326 0.000 2.971 77 T HA 0.652 5.250 4.350 0.062 -0.211 0.304 77 T C -1.529 172.972 174.700 -0.333 0.000 1.038 77 T CA -0.577 61.419 62.100 -0.174 0.000 1.007 77 T CB 2.394 71.210 68.868 -0.087 0.000 1.055 77 T HN -0.255 7.726 8.240 -0.431 0.000 0.451 78 Y N 3.235 123.617 120.300 0.136 0.000 2.350 78 Y HA 0.176 4.847 4.550 0.202 0.000 0.338 78 Y C -1.017 174.990 175.900 0.178 0.000 0.961 78 Y CA -1.719 56.525 58.100 0.240 0.000 1.100 78 Y CB 2.007 40.741 38.460 0.456 0.000 1.179 78 Y HN 0.081 8.689 8.280 0.547 0.000 0.454 79 K N 4.176 124.674 120.400 0.164 0.000 2.281 79 K HA 0.409 4.663 4.320 -0.314 -0.122 0.272 79 K C -1.112 175.403 176.600 -0.142 0.000 1.048 79 K CA -0.862 55.363 56.287 -0.102 0.000 0.898 79 K CB 0.370 32.814 32.500 -0.094 0.000 1.128 79 K HN 0.582 8.936 8.250 0.173 0.000 0.460 80 F N 1.627 121.281 119.950 -0.494 0.000 2.631 80 F HA 1.008 5.412 4.527 -0.393 -0.113 0.328 80 F C -2.075 173.555 175.800 -0.283 0.000 1.067 80 F CA -3.219 54.410 58.000 -0.618 0.000 0.969 80 F CB 3.235 41.394 39.000 -1.402 0.000 1.332 80 F HN 0.540 7.848 8.300 -1.478 0.105 0.490 81 Y N -6.693 113.456 120.300 -0.252 0.000 2.925 81 Y HA 0.425 4.714 4.550 -0.435 0.000 0.349 81 Y C -2.841 173.175 175.900 0.192 0.000 1.342 81 Y CA -1.703 56.307 58.100 -0.150 0.000 1.093 81 Y CB 0.976 39.367 38.460 -0.115 0.000 1.571 81 Y HN 0.165 8.203 8.280 -0.404 0.000 0.438 82 C N 1.965 121.530 119.300 0.442 0.000 2.264 82 C HA 0.626 5.336 4.460 0.103 -0.188 0.324 82 C C 0.403 175.574 174.990 0.301 0.000 1.267 82 C CA -0.972 58.220 59.018 0.290 0.000 1.618 82 C CB 0.014 28.001 27.740 0.413 0.000 2.278 82 C HN -0.013 8.619 8.230 0.669 0.000 0.499 83 E N 7.628 127.904 120.200 0.126 0.000 2.072 83 E HA -0.096 4.532 4.350 0.464 0.000 0.191 83 E C -0.488 176.196 176.600 0.139 0.000 0.985 83 E CA 3.811 60.354 56.400 0.240 0.000 0.801 83 E CB -0.991 28.800 29.700 0.152 0.000 0.750 83 E HN 0.440 8.771 8.360 -0.049 0.000 0.452 84 P HA -0.068 4.317 4.420 -0.058 0.000 0.215 84 P C 0.977 178.207 177.300 -0.117 0.000 1.157 84 P CA 1.828 64.863 63.100 -0.110 0.000 0.859 84 P CB -0.199 31.327 31.700 -0.290 0.000 0.786 85 H N -2.074 117.066 119.070 0.116 0.000 2.536 85 H HA 0.105 4.698 4.556 0.062 0.000 0.276 85 H C 0.867 176.271 175.328 0.126 0.000 1.019 85 H CA -0.810 55.299 56.048 0.102 0.000 1.159 85 H CB -0.695 29.138 29.762 0.117 0.000 1.373 85 H HN -0.174 8.084 8.280 -0.037 0.000 0.584 86 A N 0.077 123.033 122.820 0.226 0.000 2.076 86 A HA -0.221 4.236 4.320 0.229 0.000 0.220 86 A C 0.948 178.607 177.584 0.124 0.000 1.160 86 A CA 2.235 54.389 52.037 0.194 0.000 0.653 86 A CB -0.455 18.654 19.000 0.181 0.000 0.801 86 A HN -0.610 7.441 8.150 0.188 0.211 0.455 87 G N -3.154 105.712 108.800 0.110 0.000 2.470 87 G HA2 -0.279 3.713 3.960 0.054 0.000 0.220 87 G HA3 -0.279 3.721 3.960 0.067 0.000 0.220 87 G C 0.343 175.286 174.900 0.072 0.000 1.121 87 G CA 0.951 46.095 45.100 0.074 0.000 0.766 87 G HN -0.276 8.048 8.290 0.120 0.038 0.553 88 A N -0.268 122.611 122.820 0.099 0.000 1.997 88 A HA 0.164 4.516 4.320 0.053 0.000 0.212 88 A C -0.040 177.589 177.584 0.074 0.000 1.178 88 A CA 0.234 52.316 52.037 0.075 0.000 0.698 88 A CB 1.254 20.298 19.000 0.073 0.000 0.842 88 A HN -0.157 7.908 8.150 0.139 0.167 0.458 89 G N -3.044 105.818 108.800 0.103 0.000 2.189 89 G HA2 -0.285 3.719 3.960 0.074 0.000 0.113 89 G HA3 -0.285 3.716 3.960 0.068 0.000 0.113 89 G C -1.311 173.680 174.900 0.151 0.000 1.038 89 G CA -0.532 44.624 45.100 0.093 0.000 0.704 89 G HN -0.620 7.656 8.290 0.132 0.094 0.490 90 M N 2.245 121.981 119.600 0.228 0.000 2.266 90 M HA -0.080 4.620 4.480 0.367 0.000 0.340 90 M C -1.498 175.109 176.300 0.511 0.000 1.486 90 M CA 1.028 56.559 55.300 0.386 0.000 1.209 90 M CB -0.190 32.618 32.600 0.347 0.000 1.714 90 M HN -0.747 7.676 8.290 0.221 0.000 0.459 91 K N 2.692 123.314 120.400 0.371 0.000 2.395 91 K HA 0.408 4.712 4.320 -0.027 0.000 0.245 91 K C -1.514 174.654 176.600 -0.719 0.000 1.017 91 K CA -1.778 54.454 56.287 -0.093 0.000 0.852 91 K CB 4.685 37.111 32.500 -0.122 0.000 1.311 91 K HN -0.300 8.184 8.250 0.391 0.000 0.452 92 G N -2.464 105.647 108.800 -1.147 0.000 2.706 92 G HA2 0.492 4.021 3.960 -1.002 0.000 0.297 92 G HA3 0.492 3.098 3.960 -2.257 0.000 0.297 92 G C -2.742 170.864 174.900 -2.157 0.000 1.403 92 G CA -0.338 43.730 45.100 -1.721 0.000 0.954 92 G HN 0.540 8.226 8.290 -0.900 0.064 0.500 93 E N 0.786 120.105 120.200 -1.468 0.000 2.352 93 E HA 0.896 4.959 4.350 -0.834 -0.214 0.280 93 E C -2.500 173.894 176.600 -0.343 0.000 0.930 93 E CA -0.926 55.002 56.400 -0.787 0.000 0.765 93 E CB 5.471 34.908 29.700 -0.439 0.000 1.219 93 E HN -0.115 7.721 8.360 -0.873 0.000 0.434 94 V N 4.310 124.259 119.914 0.059 0.000 2.623 94 V HA 0.621 4.627 4.120 -0.542 -0.211 0.304 94 V C -2.169 173.991 176.094 0.111 0.000 1.054 94 V CA -2.965 59.258 62.300 -0.127 0.000 0.882 94 V CB 3.820 35.618 31.823 -0.042 0.000 1.002 94 V HN 0.116 8.494 8.190 0.314 0.000 0.424 95 T N 11.969 126.540 114.554 0.030 0.000 2.910 95 T HA 0.422 5.046 4.350 0.136 -0.192 0.323 95 T C -0.224 174.554 174.700 0.129 0.000 1.091 95 T CA -0.733 61.425 62.100 0.096 0.000 0.960 95 T CB -0.118 68.773 68.868 0.039 0.000 1.024 95 T HN -0.127 7.967 8.240 -0.065 0.107 0.509 96 V N 9.036 129.078 119.914 0.212 0.000 2.732 96 V HA 0.222 4.630 4.120 0.135 -0.206 0.297 96 V C -0.375 175.792 176.094 0.121 0.000 1.060 96 V CA -0.002 62.403 62.300 0.174 0.000 1.038 96 V CB 0.570 32.539 31.823 0.243 0.000 1.003 96 V HN -0.071 8.317 8.190 0.329 0.000 0.481 97 N N 0.000 118.754 118.700 0.091 0.000 1.763 97 N HA 0.000 4.778 4.740 0.063 0.000 0.220 97 N CA 0.000 53.089 53.050 0.065 0.000 0.885 97 N CB 0.000 38.520 38.487 0.054 0.000 1.341 97 N HN 0.000 8.433 8.380 0.089 0.000 0.667