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 2l0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MNHQHEARKV RAIYDFEAAE DNELTFKAGE IITVLDDSDP DATA SEQUENCE NWWKGETHQG IGLFPSNFVT AD 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 4.452 4.480 -0.046 0.000 0.000 1 M C 0.000 176.197 176.300 -0.172 0.000 0.000 1 M CA 0.000 55.258 55.300 -0.071 0.000 0.000 1 M CB 0.000 32.595 32.600 -0.008 0.000 0.000 2 G N 1.230 109.921 108.800 -0.180 0.000 3.380 2 G HA2 -0.044 3.847 3.960 -0.116 0.000 0.685 2 G HA3 -0.044 3.788 3.960 -0.214 0.000 0.685 2 G C -1.570 173.030 174.900 -0.500 0.000 1.136 2 G CA -0.281 44.678 45.100 -0.236 0.000 1.011 2 G HN 0.713 8.970 8.290 -0.056 0.000 0.471 3 H N 2.394 121.319 119.070 -0.241 0.000 4.278 3 H HA 0.228 4.563 4.556 -0.369 0.000 0.116 3 H C -0.163 174.770 175.328 -0.657 0.000 1.206 3 H CA 0.022 55.854 56.048 -0.361 0.000 0.893 3 H CB 1.682 31.329 29.762 -0.193 0.000 1.325 3 H HN 0.102 8.296 8.280 -0.144 0.000 0.241 4 H N -0.215 118.788 119.070 -0.113 0.000 2.947 4 H HA 0.415 4.907 4.556 -0.107 0.000 0.354 4 H C -1.040 174.083 175.328 -0.341 0.000 1.085 4 H CA 0.154 56.116 56.048 -0.144 0.000 1.253 4 H CB 1.326 31.085 29.762 -0.004 0.000 1.757 4 H HN 0.019 8.211 8.280 -0.147 0.000 0.523 5 H N 1.321 120.402 119.070 0.019 0.000 2.856 5 H HA 0.282 4.874 4.556 0.060 0.000 0.355 5 H C -0.689 174.486 175.328 -0.254 0.000 1.079 5 H CA 0.304 56.329 56.048 -0.039 0.000 1.240 5 H CB 2.132 31.863 29.762 -0.051 0.000 1.701 5 H HN 0.188 8.428 8.280 -0.066 0.000 0.527 6 H N 2.707 121.870 119.070 0.155 0.000 3.036 6 H HA 0.243 4.779 4.556 -0.035 0.000 0.295 6 H C -1.210 174.126 175.328 0.013 0.000 1.124 6 H CA 0.420 56.481 56.048 0.020 0.000 1.507 6 H CB 0.556 30.321 29.762 0.005 0.000 1.591 6 H HN 0.215 8.673 8.280 0.298 0.000 0.510 7 H N 4.760 123.758 119.070 -0.119 0.000 2.924 7 H HA 0.212 4.727 4.556 -0.067 0.000 0.333 7 H C -0.885 174.319 175.328 -0.207 0.000 0.979 7 H CA 0.062 56.035 56.048 -0.125 0.000 1.326 7 H CB 1.191 30.903 29.762 -0.083 0.000 1.600 7 H HN 0.157 8.417 8.280 -0.034 0.000 0.520 8 H N 4.515 123.364 119.070 -0.368 0.000 2.525 8 H HA 0.227 4.660 4.556 -0.204 0.000 0.339 8 H C -0.437 174.555 175.328 -0.559 0.000 1.109 8 H CA -0.107 55.740 56.048 -0.335 0.000 1.352 8 H CB 1.156 30.799 29.762 -0.199 0.000 1.461 8 H HN 0.088 8.206 8.280 -0.269 0.000 0.533 9 S N 0.158 115.725 115.700 -0.222 0.000 2.603 9 S HA -0.000 4.259 4.470 -0.352 0.000 0.268 9 S C 0.337 174.812 174.600 -0.209 0.000 1.317 9 S CA -0.548 57.515 58.200 -0.228 0.000 1.012 9 S CB 1.241 64.403 63.200 -0.064 0.000 0.926 9 S HN 0.245 8.502 8.310 -0.089 0.000 0.539 10 H N 3.992 123.023 119.070 -0.064 0.000 3.513 10 H HA -0.056 4.457 4.556 -0.071 0.000 0.253 10 H C -0.299 174.973 175.328 -0.094 0.000 1.514 10 H CA 0.733 56.740 56.048 -0.067 0.000 1.565 10 H CB -1.220 28.511 29.762 -0.052 0.000 1.776 10 H HN 0.469 8.703 8.280 -0.077 0.000 0.562 11 M N 5.404 124.987 119.600 -0.028 0.000 2.974 11 M HA 0.007 4.388 4.480 -0.166 0.000 0.301 11 M C -0.714 175.420 176.300 -0.277 0.000 1.409 11 M CA -0.582 54.645 55.300 -0.121 0.000 1.515 11 M CB -1.289 31.341 32.600 0.050 0.000 1.163 11 M HN -0.079 8.165 8.290 -0.041 0.021 0.520 12 N N 4.735 123.225 118.700 -0.351 0.000 2.410 12 N HA -0.130 4.525 4.740 -0.142 0.000 0.281 12 N C -1.347 173.903 175.510 -0.434 0.000 1.241 12 N CA 0.387 53.271 53.050 -0.278 0.000 0.998 12 N CB 0.134 38.522 38.487 -0.165 0.000 1.376 12 N HN 0.155 8.366 8.380 -0.282 0.000 0.490 13 H N 3.468 122.557 119.070 0.031 0.000 2.949 13 H HA 0.201 4.769 4.556 0.020 0.000 0.356 13 H C -0.617 174.736 175.328 0.042 0.000 1.212 13 H CA -1.146 54.920 56.048 0.030 0.000 1.136 13 H CB 2.500 32.279 29.762 0.029 0.000 1.869 13 H HN -0.211 8.051 8.280 -0.030 0.000 0.556 14 Q N 2.315 122.216 119.800 0.169 0.000 2.780 14 Q HA -0.110 4.282 4.340 0.088 0.000 0.234 14 Q C -0.258 175.793 176.000 0.085 0.000 1.355 14 Q CA -0.167 55.692 55.803 0.094 0.000 0.919 14 Q CB -0.909 27.857 28.738 0.046 0.000 1.645 14 Q HN 0.423 8.800 8.270 0.178 0.000 0.568 15 H N 5.644 124.728 119.070 0.023 0.000 3.356 15 H HA -0.113 4.439 4.556 -0.007 0.000 0.260 15 H C -0.918 174.397 175.328 -0.021 0.000 1.570 15 H CA -0.019 56.028 56.048 -0.002 0.000 1.547 15 H CB -0.403 29.356 29.762 -0.006 0.000 1.774 15 H HN 0.010 8.390 8.280 0.212 0.028 0.542 16 E N 6.390 126.483 120.200 -0.179 0.000 2.115 16 E HA 0.090 4.406 4.350 -0.057 0.000 0.282 16 E C -1.433 175.039 176.600 -0.213 0.000 0.987 16 E CA -1.168 55.151 56.400 -0.134 0.000 0.797 16 E CB 1.043 30.688 29.700 -0.093 0.000 1.086 16 E HN -0.393 7.834 8.360 -0.191 0.018 0.397 17 A N 6.598 129.336 122.820 -0.138 0.000 2.444 17 A HA -0.033 4.175 4.320 -0.187 0.000 0.273 17 A C -0.106 177.413 177.584 -0.109 0.000 1.136 17 A CA 0.147 52.108 52.037 -0.127 0.000 0.799 17 A CB 0.470 19.439 19.000 -0.052 0.000 1.081 17 A HN 0.456 8.566 8.150 -0.066 0.000 0.509 18 R N 3.384 123.802 120.500 -0.137 0.000 2.674 18 R HA 0.333 4.619 4.340 -0.090 0.000 0.266 18 R C -1.517 174.729 176.300 -0.090 0.000 1.016 18 R CA -1.390 54.640 56.100 -0.117 0.000 1.062 18 R CB 2.063 32.269 30.300 -0.155 0.000 1.142 18 R HN 0.160 8.326 8.270 -0.173 0.000 0.517 19 K N -0.612 119.751 120.400 -0.061 0.000 2.259 19 K HA 0.501 4.923 4.320 -0.051 -0.132 0.252 19 K C -1.085 175.511 176.600 -0.006 0.000 0.936 19 K CA -1.171 55.091 56.287 -0.042 0.000 0.810 19 K CB 2.778 35.254 32.500 -0.040 0.000 1.143 19 K HN 0.069 8.285 8.250 -0.056 0.000 0.427 20 V N -2.249 117.667 119.914 0.004 0.000 2.709 20 V HA 0.564 4.817 4.120 0.074 -0.089 0.308 20 V C -2.069 174.016 176.094 -0.016 0.000 1.062 20 V CA -2.214 60.121 62.300 0.059 0.000 0.901 20 V CB 3.762 35.724 31.823 0.231 0.000 1.003 20 V HN 0.951 9.007 8.190 -0.038 0.110 0.425 21 R N 4.905 125.414 120.500 0.015 0.000 2.312 21 R HA 0.731 5.243 4.340 -0.035 -0.194 0.311 21 R C -0.749 175.579 176.300 0.046 0.000 1.004 21 R CA -2.479 53.622 56.100 0.001 0.000 0.902 21 R CB 3.156 33.461 30.300 0.007 0.000 1.073 21 R HN 0.637 8.839 8.270 0.046 0.096 0.457 22 A N 5.846 128.712 122.820 0.077 0.000 2.401 22 A HA 0.151 4.662 4.320 0.318 0.000 0.259 22 A C 0.116 177.754 177.584 0.090 0.000 1.103 22 A CA -0.564 51.611 52.037 0.230 0.000 0.789 22 A CB 0.946 20.227 19.000 0.469 0.000 1.035 22 A HN 0.721 8.892 8.150 0.034 0.000 0.491 23 I N -1.295 119.280 120.570 0.009 0.000 3.939 23 I HA 0.312 4.368 4.170 -0.191 0.000 0.313 23 I C -0.562 175.256 176.117 -0.498 0.000 1.274 23 I CA 0.894 62.021 61.300 -0.287 0.000 1.301 23 I CB 1.123 38.843 38.000 -0.466 0.000 1.105 23 I HN 0.198 8.488 8.210 0.134 0.000 0.427 24 Y N -0.591 119.688 120.300 -0.034 0.000 2.602 24 Y HA 0.270 4.709 4.550 -0.186 0.000 0.342 24 Y C -1.411 174.150 175.900 -0.565 0.000 1.029 24 Y CA -2.514 55.409 58.100 -0.295 0.000 1.080 24 Y CB 3.194 41.431 38.460 -0.372 0.000 1.284 24 Y HN -0.602 7.685 8.280 0.013 0.000 0.485 25 D N -0.710 119.500 120.400 -0.317 0.000 2.198 25 D HA 0.077 4.500 4.640 -0.361 0.000 0.247 25 D C -1.335 174.735 176.300 -0.383 0.000 1.010 25 D CA -1.016 52.780 54.000 -0.341 0.000 0.880 25 D CB 2.367 43.078 40.800 -0.148 0.000 1.209 25 D HN 0.086 8.360 8.370 -0.159 0.000 0.451 26 F N 2.047 121.665 119.950 -0.553 0.000 2.683 26 F HA 0.169 4.545 4.527 -0.251 0.000 0.333 26 F C -2.725 172.918 175.800 -0.263 0.000 1.160 26 F CA 0.490 58.280 58.000 -0.350 0.000 1.099 26 F CB 3.385 42.251 39.000 -0.225 0.000 1.344 26 F HN 0.435 8.481 8.300 -0.423 0.000 0.534 27 E N 6.133 125.900 120.200 -0.723 0.000 2.313 27 E HA 0.232 4.416 4.350 -0.276 0.000 0.272 27 E C -0.922 175.285 176.600 -0.655 0.000 1.038 27 E CA -1.684 54.414 56.400 -0.503 0.000 0.863 27 E CB 0.852 30.357 29.700 -0.325 0.000 1.060 27 E HN 0.087 7.989 8.360 -0.763 0.000 0.402 28 A N 3.318 126.018 122.820 -0.200 0.000 2.513 28 A HA -0.180 4.229 4.320 0.149 0.000 0.274 28 A C -0.787 176.760 177.584 -0.061 0.000 1.115 28 A CA 0.982 53.013 52.037 -0.010 0.000 0.792 28 A CB -0.325 18.738 19.000 0.104 0.000 1.053 28 A HN 0.158 8.253 8.150 -0.091 0.000 0.515 29 A N 3.828 126.642 122.820 -0.010 0.000 1.898 29 A HA -0.180 4.113 4.320 -0.044 0.000 0.216 29 A C -0.336 177.303 177.584 0.091 0.000 1.181 29 A CA 2.154 54.217 52.037 0.043 0.000 0.620 29 A CB 0.193 19.303 19.000 0.184 0.000 0.819 29 A HN 0.228 8.439 8.150 0.103 0.000 0.442 30 E N -3.110 117.179 120.200 0.149 0.000 2.232 30 E HA 0.135 4.543 4.350 0.097 0.000 0.264 30 E C 0.015 176.688 176.600 0.122 0.000 0.973 30 E CA -2.023 54.454 56.400 0.129 0.000 0.849 30 E CB 1.314 31.106 29.700 0.154 0.000 1.198 30 E HN -0.478 8.009 8.360 0.212 0.000 0.407 31 D N 0.443 120.899 120.400 0.095 0.000 2.218 31 D HA -0.248 4.442 4.640 0.083 0.000 0.204 31 D C 0.226 176.591 176.300 0.109 0.000 0.976 31 D CA 3.042 57.093 54.000 0.086 0.000 0.853 31 D CB -0.163 40.674 40.800 0.061 0.000 0.939 31 D HN 0.480 8.899 8.370 0.082 0.000 0.481 32 N N -5.132 113.642 118.700 0.124 0.000 2.463 32 N HA -0.173 4.638 4.740 0.119 0.000 0.181 32 N C -0.140 175.501 175.510 0.218 0.000 1.078 32 N CA 0.910 54.046 53.050 0.142 0.000 0.902 32 N CB -0.189 38.366 38.487 0.112 0.000 0.970 32 N HN -0.040 8.381 8.380 0.119 0.030 0.451 33 E N 0.359 120.707 120.200 0.247 0.000 2.345 33 E HA 0.229 4.952 4.350 0.372 -0.150 0.259 33 E C -0.369 176.430 176.600 0.331 0.000 1.117 33 E CA -1.263 55.335 56.400 0.331 0.000 0.913 33 E CB 1.273 31.197 29.700 0.372 0.000 1.057 33 E HN -0.478 7.821 8.360 0.210 0.187 0.432 34 L N 1.074 122.565 121.223 0.448 0.000 2.307 34 L HA 0.304 4.854 4.340 0.350 0.000 0.284 34 L C -1.077 176.074 176.870 0.470 0.000 1.023 34 L CA -1.204 53.922 54.840 0.477 0.000 0.810 34 L CB 2.128 44.559 42.059 0.619 0.000 1.231 34 L HN 0.302 8.848 8.230 0.528 0.000 0.423 35 T N 6.375 121.136 114.554 0.345 0.000 2.733 35 T HA 0.267 4.841 4.350 0.068 -0.183 0.294 35 T C -1.168 173.748 174.700 0.359 0.000 0.956 35 T CA 0.483 62.706 62.100 0.205 0.000 0.987 35 T CB 0.067 68.995 68.868 0.099 0.000 0.920 35 T HN 0.292 8.709 8.240 0.294 0.000 0.470 36 F N 3.574 123.577 119.950 0.089 0.000 2.744 36 F HA 0.356 4.905 4.527 0.037 0.000 0.311 36 F C -3.247 172.584 175.800 0.053 0.000 1.144 36 F CA -1.309 56.727 58.000 0.059 0.000 0.938 36 F CB 1.730 40.755 39.000 0.041 0.000 1.292 36 F HN 0.456 8.619 8.300 -0.228 0.000 0.444 37 K N -0.638 119.854 120.400 0.154 0.000 2.419 37 K HA 0.223 4.499 4.320 -0.072 0.000 0.246 37 K C 0.068 176.734 176.600 0.110 0.000 1.037 37 K CA -1.811 54.500 56.287 0.040 0.000 0.982 37 K CB 1.625 34.144 32.500 0.032 0.000 1.283 37 K HN 0.040 8.427 8.250 0.229 0.000 0.500 38 A N -1.800 121.040 122.820 0.034 0.000 2.440 38 A HA -0.230 4.126 4.320 0.060 0.000 0.251 38 A C 0.712 178.325 177.584 0.048 0.000 1.089 38 A CA 1.070 53.127 52.037 0.035 0.000 0.779 38 A CB -0.550 18.444 19.000 -0.010 0.000 1.022 38 A HN 0.040 8.189 8.150 -0.001 0.000 0.492 39 G N 2.232 111.060 108.800 0.046 0.000 2.195 39 G HA2 -0.373 3.625 3.960 0.011 0.000 0.246 39 G HA3 -0.373 3.600 3.960 0.022 0.000 0.246 39 G C -0.254 174.670 174.900 0.040 0.000 0.984 39 G CA -0.139 44.979 45.100 0.029 0.000 0.633 39 G HN 0.482 8.670 8.290 0.051 0.132 0.525 40 E N 1.146 121.391 120.200 0.076 0.000 2.390 40 E HA 0.062 4.434 4.350 0.036 0.000 0.261 40 E C -0.856 175.725 176.600 -0.033 0.000 1.076 40 E CA -1.024 55.401 56.400 0.043 0.000 0.905 40 E CB 0.878 30.637 29.700 0.098 0.000 0.984 40 E HN -0.590 7.772 8.360 0.127 0.074 0.427 41 I N 1.934 122.466 120.570 -0.064 0.000 2.307 41 I HA 0.091 4.314 4.170 -0.091 -0.107 0.287 41 I C -0.289 175.716 176.117 -0.187 0.000 1.054 41 I CA -1.811 59.430 61.300 -0.099 0.000 1.218 41 I CB -1.221 36.747 38.000 -0.054 0.000 1.398 41 I HN 0.286 8.473 8.210 -0.038 0.000 0.475 42 I N 9.149 129.551 120.570 -0.281 0.000 2.304 42 I HA 0.238 4.346 4.170 -0.373 -0.161 0.291 42 I C -0.267 175.726 176.117 -0.206 0.000 1.018 42 I CA -1.444 59.624 61.300 -0.386 0.000 1.260 42 I CB 0.744 38.265 38.000 -0.798 0.000 1.390 42 I HN 1.087 9.144 8.210 -0.255 0.000 0.475 43 T N 10.476 124.938 114.554 -0.154 0.000 2.738 43 T HA 0.079 4.506 4.350 -0.075 -0.121 0.294 43 T C -0.876 173.802 174.700 -0.036 0.000 0.914 43 T CA 0.813 62.862 62.100 -0.085 0.000 1.052 43 T CB 0.101 68.922 68.868 -0.079 0.000 0.897 43 T HN 0.112 8.243 8.240 -0.182 0.000 0.522 44 V N 8.626 128.535 119.914 -0.008 0.000 2.372 44 V HA -0.040 4.291 4.120 0.126 -0.135 0.261 44 V C -1.267 174.779 176.094 -0.080 0.000 1.055 44 V CA -0.968 61.348 62.300 0.026 0.000 0.930 44 V CB 0.317 32.157 31.823 0.029 0.000 1.031 44 V HN 0.383 8.555 8.190 -0.030 0.000 0.479 45 L N 8.438 129.639 121.223 -0.036 0.000 2.313 45 L HA -0.137 4.161 4.340 -0.070 0.000 0.214 45 L C -0.271 176.544 176.870 -0.092 0.000 1.119 45 L CA 1.472 56.284 54.840 -0.047 0.000 0.809 45 L CB 0.268 42.338 42.059 0.018 0.000 0.933 45 L HN 0.308 8.550 8.230 0.020 0.000 0.449 46 D N -4.139 116.198 120.400 -0.105 0.000 2.591 46 D HA 0.032 4.567 4.640 -0.175 0.000 0.222 46 D C -2.295 173.893 176.300 -0.185 0.000 1.360 46 D CA 0.253 54.178 54.000 -0.125 0.000 0.967 46 D CB 2.286 43.069 40.800 -0.028 0.000 1.456 46 D HN -0.947 7.341 8.370 -0.084 0.032 0.588 47 D N 3.575 123.785 120.400 -0.318 0.000 2.458 47 D HA 0.374 4.842 4.640 -0.286 0.000 0.258 47 D C -0.259 175.949 176.300 -0.154 0.000 1.134 47 D CA -1.389 52.356 54.000 -0.425 0.000 0.915 47 D CB 0.112 40.207 40.800 -1.175 0.000 1.028 47 D HN 0.104 8.281 8.370 -0.322 0.000 0.508 48 S N 1.709 117.402 115.700 -0.011 0.000 2.357 48 S HA -0.149 4.319 4.470 -0.003 0.000 0.221 48 S C 0.293 174.947 174.600 0.090 0.000 1.031 48 S CA 1.503 59.723 58.200 0.033 0.000 0.982 48 S CB 0.854 64.085 63.200 0.053 0.000 0.853 48 S HN 0.268 8.588 8.310 0.017 0.000 0.458 49 D N 0.495 121.003 120.400 0.180 0.000 2.619 49 D HA 0.418 5.152 4.640 0.157 0.000 0.241 49 D C -1.511 174.978 176.300 0.315 0.000 1.087 49 D CA -2.082 52.042 54.000 0.208 0.000 0.851 49 D CB 2.884 43.803 40.800 0.197 0.000 1.474 49 D HN -0.613 7.887 8.370 0.216 0.000 0.478 50 P HA -0.012 4.640 4.420 0.386 0.000 0.239 50 P C -1.081 176.071 177.300 -0.247 0.000 1.184 50 P CA 1.371 64.533 63.100 0.103 0.000 0.760 50 P CB 0.311 32.038 31.700 0.046 0.000 0.884 51 N N -3.521 115.102 118.700 -0.128 0.000 2.409 51 N HA -0.012 4.463 4.740 -0.442 0.000 0.174 51 N C -1.721 173.437 175.510 -0.587 0.000 1.037 51 N CA 1.994 54.845 53.050 -0.331 0.000 0.898 51 N CB 0.861 39.270 38.487 -0.129 0.000 1.010 51 N HN -0.083 8.225 8.380 0.046 0.100 0.445 52 W N -2.126 119.123 121.300 -0.086 0.000 2.631 52 W HA 0.224 4.790 4.660 -0.158 0.000 0.321 52 W C -2.358 174.226 176.519 0.108 0.000 1.004 52 W CA -0.817 56.494 57.345 -0.057 0.000 1.291 52 W CB 1.819 31.271 29.460 -0.013 0.000 1.300 52 W HN -0.468 7.727 8.180 0.204 0.107 0.422 53 W N 3.642 124.767 121.300 -0.291 0.000 2.529 53 W HA 0.289 4.824 4.660 -0.208 0.000 0.321 53 W C -1.187 175.137 176.519 -0.325 0.000 1.047 53 W CA -3.370 53.714 57.345 -0.436 0.000 1.216 53 W CB 2.147 31.077 29.460 -0.884 0.000 1.357 53 W HN 0.285 8.333 8.180 -0.220 0.000 0.489 54 K N 4.923 125.383 120.400 0.100 0.000 2.263 54 K HA 0.701 5.358 4.320 0.238 -0.195 0.272 54 K C -0.891 175.856 176.600 0.245 0.000 1.033 54 K CA -1.107 55.286 56.287 0.177 0.000 0.884 54 K CB 1.940 34.508 32.500 0.114 0.000 1.107 54 K HN 0.011 8.288 8.250 0.045 0.000 0.460 55 G N 4.030 113.073 108.800 0.405 0.000 2.714 55 G HA2 0.583 4.799 3.960 0.182 0.000 0.292 55 G HA3 0.583 4.779 3.960 0.393 0.000 0.292 55 G C -3.138 171.824 174.900 0.103 0.000 1.308 55 G CA -1.515 43.756 45.100 0.285 0.000 0.964 55 G HN 0.780 9.351 8.290 0.469 0.000 0.484 56 E N -0.485 119.701 120.200 -0.024 0.000 2.210 56 E HA 0.489 4.828 4.350 -0.018 0.000 0.266 56 E C -1.519 174.976 176.600 -0.175 0.000 0.883 56 E CA -1.618 54.740 56.400 -0.070 0.000 0.761 56 E CB 3.545 33.201 29.700 -0.072 0.000 1.156 56 E HN 0.161 8.378 8.360 -0.056 0.110 0.412 57 T N 3.713 118.180 114.554 -0.146 0.000 2.887 57 T HA 0.451 4.620 4.350 -0.302 0.000 0.292 57 T C 0.191 174.793 174.700 -0.163 0.000 1.087 57 T CA -2.815 59.170 62.100 -0.190 0.000 1.009 57 T CB 2.810 71.635 68.868 -0.071 0.000 1.203 57 T HN 0.531 8.734 8.240 -0.062 0.000 0.518 58 H N 0.085 119.168 119.070 0.022 0.000 2.555 58 H HA -0.003 4.568 4.556 0.025 0.000 0.269 58 H C 0.323 175.677 175.328 0.042 0.000 0.988 58 H CA 2.647 58.712 56.048 0.028 0.000 1.178 58 H CB -0.682 29.092 29.762 0.020 0.000 1.373 58 H HN 0.300 8.480 8.280 -0.166 0.000 0.588 59 Q N -2.700 117.183 119.800 0.138 0.000 2.302 59 Q HA 0.033 4.439 4.340 0.110 0.000 0.202 59 Q C 0.169 176.233 176.000 0.107 0.000 0.936 59 Q CA -0.016 55.859 55.803 0.120 0.000 0.886 59 Q CB 0.905 29.721 28.738 0.131 0.000 0.986 59 Q HN -0.380 7.898 8.270 0.111 0.059 0.487 60 G N -3.565 105.296 108.800 0.101 0.000 2.325 60 G HA2 -0.046 3.964 3.960 0.084 0.000 0.297 60 G HA3 -0.046 3.981 3.960 0.112 0.000 0.297 60 G C -3.326 171.629 174.900 0.093 0.000 1.448 60 G CA -0.112 45.047 45.100 0.098 0.000 0.838 60 G HN -0.654 7.573 8.290 0.086 0.114 0.579 61 I N 0.036 120.662 120.570 0.095 0.000 2.406 61 I HA 0.637 4.994 4.170 0.094 -0.130 0.290 61 I C 0.143 176.346 176.117 0.144 0.000 0.999 61 I CA -1.448 59.913 61.300 0.100 0.000 1.124 61 I CB 1.806 39.848 38.000 0.070 0.000 1.289 61 I HN 0.270 8.534 8.210 0.090 0.000 0.441 62 G N 5.788 114.709 108.800 0.201 0.000 2.450 62 G HA2 0.398 4.473 3.960 0.192 0.000 0.273 62 G HA3 0.398 4.727 3.960 0.253 -0.216 0.273 62 G C -3.057 172.047 174.900 0.341 0.000 1.221 62 G CA 0.416 45.662 45.100 0.243 0.000 0.900 62 G HN 0.171 8.587 8.290 0.211 0.000 0.483 63 L N -1.018 120.428 121.223 0.373 0.000 2.334 63 L HA 1.024 5.824 4.340 0.342 -0.255 0.272 63 L C -1.156 176.007 176.870 0.487 0.000 1.020 63 L CA -1.768 53.308 54.840 0.393 0.000 0.812 63 L CB 3.184 45.495 42.059 0.419 0.000 1.264 63 L HN 0.473 8.722 8.230 0.341 0.185 0.439 64 F N -5.016 115.044 119.950 0.184 0.000 2.710 64 F HA 0.666 5.210 4.527 0.027 0.000 0.345 64 F C -2.247 173.382 175.800 -0.285 0.000 1.362 64 F CA -3.331 54.677 58.000 0.013 0.000 1.175 64 F CB -0.412 38.687 39.000 0.165 0.000 1.561 64 F HN 0.218 8.399 8.300 -0.200 0.000 0.593 65 P HA 0.013 4.044 4.420 -0.835 -0.112 0.226 65 P C 0.470 177.368 177.300 -0.670 0.000 1.153 65 P CA 1.018 63.648 63.100 -0.783 0.000 0.777 65 P CB 0.147 31.082 31.700 -1.274 0.000 0.794 66 S N -2.308 113.041 115.700 -0.585 0.000 2.447 66 S HA -0.163 4.061 4.470 -0.409 0.000 0.233 66 S C 0.063 174.361 174.600 -0.504 0.000 1.006 66 S CA 1.541 59.435 58.200 -0.510 0.000 0.957 66 S CB -0.298 62.628 63.200 -0.456 0.000 0.773 66 S HN 0.148 8.077 8.310 -0.547 0.052 0.507 67 N N -2.159 116.170 118.700 -0.618 0.000 2.725 67 N HA -0.313 4.164 4.740 -0.439 0.000 0.249 67 N C -0.035 175.336 175.510 -0.231 0.000 1.103 67 N CA 1.353 54.116 53.050 -0.477 0.000 0.707 67 N CB -1.283 36.883 38.487 -0.535 0.000 1.043 67 N HN -0.459 7.497 8.380 -0.649 0.034 0.553 68 F N -5.592 114.405 119.950 0.078 0.000 2.818 68 F HA 0.024 4.647 4.527 0.160 0.000 0.303 68 F C -1.608 174.274 175.800 0.136 0.000 1.250 68 F CA -2.147 55.952 58.000 0.165 0.000 1.409 68 F CB -2.736 36.426 39.000 0.270 0.000 1.183 68 F HN -0.219 7.381 8.300 -1.105 0.037 0.534 69 V N -6.445 113.602 119.914 0.221 0.000 3.158 69 V HA 0.785 5.115 4.120 0.224 -0.075 0.311 69 V C -1.121 175.044 176.094 0.118 0.000 1.181 69 V CA -3.394 59.026 62.300 0.201 0.000 1.054 69 V CB 4.026 35.981 31.823 0.220 0.000 1.085 69 V HN -0.249 7.887 8.190 0.088 0.106 0.446 70 T N -0.672 113.949 114.554 0.111 0.000 2.887 70 T HA 0.327 4.736 4.350 0.098 0.000 0.292 70 T C -2.067 172.705 174.700 0.119 0.000 1.087 70 T CA -2.193 59.964 62.100 0.094 0.000 1.009 70 T CB 2.424 71.320 68.868 0.047 0.000 1.203 70 T HN 0.799 8.993 8.240 0.108 0.112 0.518 71 A N 3.572 126.457 122.820 0.108 0.000 2.256 71 A HA 0.272 4.662 4.320 0.116 0.000 0.317 71 A C -1.607 176.006 177.584 0.049 0.000 1.318 71 A CA -1.172 50.925 52.037 0.099 0.000 0.894 71 A CB 0.647 19.715 19.000 0.114 0.000 1.165 71 A HN 0.362 8.565 8.150 0.089 0.000 0.525 72 D N 0.000 120.418 120.400 0.031 0.000 6.856 72 D HA 0.000 4.646 4.640 0.010 0.000 0.175 72 D CA 0.000 54.007 54.000 0.012 0.000 0.868 72 D CB 0.000 40.806 40.800 0.010 0.000 0.688 72 D HN 0.000 8.390 8.370 0.034 0.000 0.683