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 2k1w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNAAEVIVYE HVNFGGKSFD ATSDQPGAGD NLNDKISSIK VKSGTWRFYE DATA SEQUENCE YINYGGRYWD LGPGEYSSVE SAGIPDNSIS SFRQI 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 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 N N 2.065 120.764 118.700 -0.002 0.000 2.483 2 N HA 0.199 4.936 4.740 -0.004 0.000 0.267 2 N C -1.706 173.805 175.510 0.002 0.000 0.998 2 N CA 0.601 53.650 53.050 -0.003 0.000 0.918 2 N CB 0.797 39.279 38.487 -0.009 0.000 1.215 2 N HN 0.132 8.511 8.380 -0.001 0.000 0.500 3 A N 1.871 124.695 122.820 0.006 0.000 3.248 3 A HA 0.284 4.612 4.320 0.013 0.000 0.315 3 A C -1.311 176.284 177.584 0.019 0.000 0.974 3 A CA 0.284 52.329 52.037 0.014 0.000 0.939 3 A CB 0.267 19.277 19.000 0.017 0.000 1.061 3 A HN 0.328 8.481 8.150 0.005 0.000 0.481 4 A N 2.177 125.004 122.820 0.012 0.000 2.491 4 A HA 0.249 4.587 4.320 0.030 0.000 0.293 4 A C -1.634 175.951 177.584 0.002 0.000 1.047 4 A CA 0.453 52.498 52.037 0.014 0.000 0.735 4 A CB 1.973 20.978 19.000 0.008 0.000 1.281 4 A HN -0.375 7.779 8.150 0.006 0.000 0.398 5 E N 3.568 123.773 120.200 0.009 0.000 2.409 5 E HA 0.132 4.471 4.350 -0.018 0.000 0.259 5 E C -1.425 175.170 176.600 -0.010 0.000 0.932 5 E CA -0.099 56.300 56.400 -0.002 0.000 0.809 5 E CB 1.661 31.366 29.700 0.010 0.000 1.341 5 E HN 0.227 8.602 8.360 0.025 0.000 0.405 6 V N 5.904 125.797 119.914 -0.035 0.000 2.277 6 V HA 0.182 4.247 4.120 -0.090 0.000 0.269 6 V C -1.862 174.227 176.094 -0.008 0.000 1.036 6 V CA -0.382 61.880 62.300 -0.064 0.000 0.821 6 V CB 1.372 33.130 31.823 -0.109 0.000 1.052 6 V HN 0.015 8.181 8.190 -0.041 0.000 0.462 7 I N 9.684 130.263 120.570 0.016 0.000 2.330 7 I HA 0.792 5.262 4.170 0.084 -0.250 0.289 7 I C -1.884 174.314 176.117 0.135 0.000 1.001 7 I CA -1.891 59.459 61.300 0.084 0.000 1.193 7 I CB 2.152 40.214 38.000 0.102 0.000 1.345 7 I HN 0.277 8.485 8.210 -0.004 0.000 0.461 8 V N 5.285 125.314 119.914 0.192 0.000 3.130 8 V HA 0.771 5.114 4.120 0.211 -0.096 0.310 8 V C -2.837 173.406 176.094 0.248 0.000 1.158 8 V CA -3.629 58.795 62.300 0.207 0.000 1.029 8 V CB 3.361 35.241 31.823 0.095 0.000 1.057 8 V HN 0.198 8.506 8.190 0.198 0.000 0.436 9 Y N -0.373 119.910 120.300 -0.028 0.000 2.409 9 Y HA 0.674 5.461 4.550 0.028 -0.220 0.343 9 Y C 0.431 176.304 175.900 -0.045 0.000 0.973 9 Y CA -2.216 55.872 58.100 -0.020 0.000 1.064 9 Y CB 3.341 41.773 38.460 -0.047 0.000 1.207 9 Y HN 0.578 8.917 8.280 0.253 0.093 0.452 10 E N 1.562 121.798 120.200 0.061 0.000 2.370 10 E HA 0.152 4.515 4.350 0.022 0.000 0.194 10 E C -1.429 175.269 176.600 0.162 0.000 1.057 10 E CA -1.068 55.353 56.400 0.034 0.000 1.011 10 E CB -0.135 29.525 29.700 -0.067 0.000 1.132 10 E HN 0.198 8.556 8.360 -0.004 0.000 0.450 11 H N -5.089 113.994 119.070 0.022 0.000 2.848 11 H HA 0.180 4.791 4.556 -0.022 -0.068 0.264 11 H C -1.258 174.055 175.328 -0.026 0.000 1.474 11 H CA -1.013 55.037 56.048 0.003 0.000 1.149 11 H CB 2.016 31.791 29.762 0.022 0.000 1.843 11 H HN -0.554 7.747 8.280 0.213 0.107 0.583 12 V N 0.661 120.472 119.914 -0.172 0.000 3.139 12 V HA -0.168 3.794 4.120 -0.342 -0.047 0.307 12 V C 0.321 176.254 176.094 -0.269 0.000 1.095 12 V CA 0.383 62.505 62.300 -0.296 0.000 1.160 12 V CB 1.809 33.429 31.823 -0.339 0.000 1.003 12 V HN 0.377 8.313 8.190 -0.423 0.000 0.489 13 N N 5.344 123.718 118.700 -0.544 0.000 2.018 13 N HA -0.262 4.192 4.740 -0.477 0.000 0.196 13 N C 0.861 176.222 175.510 -0.248 0.000 1.043 13 N CA 3.059 55.812 53.050 -0.495 0.000 0.856 13 N CB -0.076 38.057 38.487 -0.590 0.000 1.042 13 N HN 0.411 8.383 8.380 -0.681 0.000 0.423 14 F N -4.945 114.994 119.950 -0.019 0.000 2.913 14 F HA 0.168 4.715 4.527 0.033 0.000 0.293 14 F C -0.764 175.061 175.800 0.042 0.000 1.223 14 F CA -2.643 55.366 58.000 0.015 0.000 1.393 14 F CB -1.913 37.082 39.000 -0.007 0.000 1.102 14 F HN -0.326 7.043 8.300 -1.550 0.000 0.524 15 G N -1.211 107.740 108.800 0.252 0.000 5.005 15 G HA2 -0.009 4.096 3.960 0.241 0.000 0.222 15 G HA3 -0.009 4.126 3.960 0.291 0.000 0.222 15 G C -2.311 172.764 174.900 0.291 0.000 1.437 15 G CA 0.683 45.942 45.100 0.265 0.000 0.894 15 G HN -0.581 7.692 8.290 0.151 0.108 0.394 16 G N -1.334 107.624 108.800 0.263 0.000 2.695 16 G HA2 0.320 4.427 3.960 0.245 0.000 0.290 16 G HA3 0.320 4.557 3.960 0.351 -0.067 0.290 16 G C -2.690 172.295 174.900 0.143 0.000 1.410 16 G CA -0.796 44.467 45.100 0.272 0.000 0.844 16 G HN -0.953 7.490 8.290 0.255 0.000 0.478 17 K N -1.967 118.421 120.400 -0.021 0.000 2.144 17 K HA 0.174 4.432 4.320 -0.104 0.000 0.270 17 K C -0.271 175.995 176.600 -0.556 0.000 1.005 17 K CA -1.126 55.064 56.287 -0.163 0.000 0.932 17 K CB 0.825 33.272 32.500 -0.088 0.000 1.021 17 K HN -0.100 8.149 8.250 -0.001 0.000 0.462 18 S N 1.899 117.254 115.700 -0.576 0.000 2.423 18 S HA 0.190 3.654 4.470 -1.676 0.000 0.317 18 S C -0.941 173.543 174.600 -0.193 0.000 1.065 18 S CA -0.829 56.876 58.200 -0.825 0.000 1.111 18 S CB 0.641 63.540 63.200 -0.501 0.000 0.968 18 S HN 0.157 8.293 8.310 -0.290 0.000 0.474 19 F N 6.842 126.610 119.950 -0.303 0.000 2.334 19 F HA 0.102 4.563 4.527 -0.110 0.000 0.365 19 F C -1.942 173.822 175.800 -0.059 0.000 1.124 19 F CA -0.907 57.024 58.000 -0.116 0.000 1.166 19 F CB 0.732 39.714 39.000 -0.029 0.000 1.355 19 F HN 0.563 8.798 8.300 -0.107 0.000 0.532 20 D N 5.067 125.362 120.400 -0.174 0.000 2.460 20 D HA 0.412 5.202 4.640 -0.049 -0.180 0.232 20 D C -1.051 175.124 176.300 -0.208 0.000 1.079 20 D CA -1.180 52.746 54.000 -0.123 0.000 0.864 20 D CB 0.278 41.035 40.800 -0.071 0.000 1.048 20 D HN -0.170 8.044 8.370 -0.260 0.000 0.523 21 A N 5.499 128.215 122.820 -0.173 0.000 2.566 21 A HA 0.329 4.558 4.320 -0.151 0.000 0.290 21 A C -1.495 176.022 177.584 -0.112 0.000 1.071 21 A CA -0.331 51.599 52.037 -0.178 0.000 0.658 21 A CB 3.009 21.834 19.000 -0.292 0.000 1.285 21 A HN -0.334 7.752 8.150 -0.108 0.000 0.427 22 T N -1.571 112.926 114.554 -0.095 0.000 2.833 22 T HA 0.124 4.438 4.350 -0.060 0.000 0.292 22 T C -0.033 174.620 174.700 -0.078 0.000 1.031 22 T CA -1.627 60.431 62.100 -0.069 0.000 0.937 22 T CB 1.095 69.933 68.868 -0.049 0.000 1.256 22 T HN -0.085 8.094 8.240 -0.101 0.000 0.551 23 S N 0.384 116.047 115.700 -0.061 0.000 2.457 23 S HA -0.155 4.256 4.470 -0.098 0.000 0.294 23 S C -0.657 173.905 174.600 -0.062 0.000 1.201 23 S CA 1.059 59.219 58.200 -0.068 0.000 1.112 23 S CB -0.283 62.893 63.200 -0.040 0.000 1.018 23 S HN 0.211 8.495 8.310 -0.043 0.000 0.511 24 D N 6.095 126.450 120.400 -0.075 0.000 1.412 24 D HA -0.081 4.530 4.640 -0.049 0.000 0.786 24 D C -0.702 175.566 176.300 -0.054 0.000 0.571 24 D CA 0.602 54.568 54.000 -0.058 0.000 1.290 24 D CB 0.326 41.094 40.800 -0.054 0.000 1.180 24 D HN 0.412 8.725 8.370 -0.096 0.000 0.439 25 Q N 2.036 121.802 119.800 -0.058 0.000 2.382 25 Q HA 0.372 4.714 4.340 0.002 0.000 0.229 25 Q C -0.960 175.004 176.000 -0.059 0.000 1.006 25 Q CA -1.341 54.455 55.803 -0.011 0.000 0.916 25 Q CB -0.644 28.150 28.738 0.093 0.000 1.235 25 Q HN -0.381 7.843 8.270 -0.076 0.000 0.512 26 P HA 0.011 4.379 4.420 -0.086 0.000 0.220 26 P C -0.733 176.468 177.300 -0.164 0.000 1.778 26 P CA -0.765 62.290 63.100 -0.074 0.000 0.912 26 P CB -1.648 30.040 31.700 -0.018 0.000 1.861 27 G N 0.731 109.310 108.800 -0.367 0.000 3.024 27 G HA2 -0.475 2.585 3.960 -1.566 0.000 0.339 27 G HA3 -0.475 3.042 3.960 -0.833 -0.057 0.339 27 G C -1.469 173.280 174.900 -0.251 0.000 1.200 27 G CA 0.647 45.252 45.100 -0.825 0.000 0.968 27 G HN -0.055 7.938 8.290 -0.338 0.094 0.593 28 A N 1.333 124.149 122.820 -0.007 0.000 2.587 28 A HA 0.278 4.421 4.320 -0.294 0.000 0.293 28 A C -2.578 174.974 177.584 -0.053 0.000 1.087 28 A CA -0.752 51.263 52.037 -0.038 0.000 0.692 28 A CB 2.422 21.504 19.000 0.137 0.000 1.291 28 A HN -0.283 7.862 8.150 -0.009 0.000 0.407 29 G N -0.013 108.717 108.800 -0.117 0.000 2.160 29 G HA2 0.105 4.051 3.960 -0.024 0.000 0.288 29 G HA3 0.105 4.036 3.960 -0.048 0.000 0.288 29 G C -2.636 172.217 174.900 -0.078 0.000 1.335 29 G CA 0.438 45.500 45.100 -0.062 0.000 1.249 29 G HN 0.040 8.201 8.290 -0.215 0.000 0.614 30 D N 2.176 122.539 120.400 -0.062 0.000 2.706 30 D HA -0.007 4.596 4.640 -0.062 0.000 0.225 30 D C -2.001 174.265 176.300 -0.057 0.000 1.241 30 D CA -0.994 52.964 54.000 -0.071 0.000 0.784 30 D CB 2.822 43.556 40.800 -0.110 0.000 1.521 30 D HN -0.103 8.241 8.370 -0.043 0.000 0.461 31 N N 0.819 119.488 118.700 -0.052 0.000 2.406 31 N HA -0.011 4.707 4.740 -0.036 0.000 0.251 31 N C -1.410 174.070 175.510 -0.050 0.000 1.069 31 N CA -0.311 52.714 53.050 -0.041 0.000 0.947 31 N CB -0.160 38.310 38.487 -0.028 0.000 1.111 31 N HN 0.205 8.554 8.380 -0.052 0.000 0.497 32 L N 2.725 123.924 121.223 -0.041 0.000 3.170 32 L HA 0.191 4.521 4.340 -0.015 0.000 0.286 32 L C -2.216 174.657 176.870 0.006 0.000 1.006 32 L CA -0.259 54.565 54.840 -0.025 0.000 0.993 32 L CB 3.643 45.655 42.059 -0.077 0.000 1.549 32 L HN -0.452 7.756 8.230 -0.037 0.000 0.387 33 N N -1.040 117.689 118.700 0.049 0.000 2.515 33 N HA -0.008 4.782 4.740 0.018 -0.040 0.279 33 N C -0.799 174.753 175.510 0.071 0.000 1.164 33 N CA -0.875 52.203 53.050 0.048 0.000 0.982 33 N CB 0.374 38.891 38.487 0.050 0.000 1.170 33 N HN 0.075 8.500 8.380 0.076 0.000 0.474 34 D N 1.330 121.752 120.400 0.036 0.000 2.662 34 D HA -0.127 4.703 4.640 0.059 -0.155 0.228 34 D C -0.157 176.154 176.300 0.019 0.000 1.093 34 D CA 0.429 54.451 54.000 0.037 0.000 1.075 34 D CB -1.590 39.222 40.800 0.020 0.000 1.122 34 D HN 0.253 8.632 8.370 0.017 0.002 0.475 35 K N 1.274 121.691 120.400 0.029 0.000 2.318 35 K HA 0.030 4.319 4.320 -0.052 0.000 0.243 35 K C -0.331 176.209 176.600 -0.100 0.000 1.047 35 K CA -0.867 55.385 56.287 -0.059 0.000 0.937 35 K CB 1.224 33.633 32.500 -0.151 0.000 1.225 35 K HN -0.120 8.136 8.250 0.102 0.054 0.506 36 I N 0.586 121.059 120.570 -0.161 0.000 2.906 36 I HA -0.143 4.087 4.170 -0.156 -0.153 0.302 36 I C -0.920 175.079 176.117 -0.197 0.000 1.220 36 I CA 1.250 62.440 61.300 -0.183 0.000 1.441 36 I CB 0.578 38.454 38.000 -0.207 0.000 1.336 36 I HN 0.110 8.219 8.210 -0.167 0.000 0.565 37 S N 7.146 122.718 115.700 -0.212 0.000 2.568 37 S HA 0.435 4.958 4.470 -0.117 -0.123 0.293 37 S C -1.915 172.479 174.600 -0.344 0.000 1.089 37 S CA -1.534 56.551 58.200 -0.193 0.000 0.945 37 S CB 2.999 66.129 63.200 -0.115 0.000 1.077 37 S HN -0.219 7.944 8.310 -0.244 0.000 0.485 38 S N 3.824 119.375 115.700 -0.248 0.000 2.532 38 S HA 0.413 4.752 4.470 -0.448 -0.138 0.318 38 S C -1.358 173.129 174.600 -0.188 0.000 1.083 38 S CA -1.291 56.716 58.200 -0.322 0.000 1.131 38 S CB 0.614 63.563 63.200 -0.418 0.000 0.973 38 S HN 0.098 8.353 8.310 -0.092 0.000 0.468 39 I N 8.832 129.256 120.570 -0.243 0.000 2.359 39 I HA 0.158 4.312 4.170 -0.026 0.000 0.284 39 I C -2.344 173.808 176.117 0.058 0.000 1.018 39 I CA -0.717 60.552 61.300 -0.052 0.000 1.173 39 I CB 1.285 39.291 38.000 0.010 0.000 1.326 39 I HN 0.252 8.180 8.210 -0.469 0.000 0.462 40 K N 9.301 129.726 120.400 0.042 0.000 2.621 40 K HA 0.341 4.751 4.320 0.150 0.000 0.233 40 K C -2.466 174.169 176.600 0.059 0.000 0.972 40 K CA -1.283 55.051 56.287 0.080 0.000 0.988 40 K CB 1.344 33.864 32.500 0.035 0.000 1.187 40 K HN -0.203 8.067 8.250 0.032 0.000 0.471 41 V N 4.124 124.101 119.914 0.106 0.000 3.087 41 V HA 0.133 4.282 4.120 0.049 0.000 0.306 41 V C -2.314 174.026 176.094 0.409 0.000 1.187 41 V CA -0.909 61.420 62.300 0.047 0.000 0.999 41 V CB 4.600 36.145 31.823 -0.464 0.000 1.049 41 V HN -0.403 7.951 8.190 0.272 0.000 0.431 42 K N 3.179 123.778 120.400 0.332 0.000 2.701 42 K HA 0.377 4.982 4.320 0.474 0.000 0.212 42 K C -1.873 174.917 176.600 0.317 0.000 1.035 42 K CA -0.614 55.888 56.287 0.357 0.000 1.048 42 K CB 0.225 32.845 32.500 0.201 0.000 1.234 42 K HN 0.692 9.059 8.250 0.195 0.000 0.540 43 S N 1.619 117.605 115.700 0.478 0.000 2.325 43 S HA 0.055 4.658 4.470 0.222 0.000 0.228 43 S C 0.140 174.981 174.600 0.401 0.000 0.942 43 S CA -0.330 58.085 58.200 0.358 0.000 1.070 43 S CB 1.935 65.302 63.200 0.279 0.000 1.232 43 S HN -0.113 8.648 8.310 0.751 0.000 0.405 44 G N 5.320 114.219 108.800 0.165 0.000 2.596 44 G HA2 -0.395 3.567 3.960 0.004 0.000 0.295 44 G HA3 -0.395 3.852 3.960 0.087 -0.235 0.295 44 G C -1.274 173.525 174.900 -0.168 0.000 1.240 44 G CA 1.004 46.131 45.100 0.045 0.000 0.985 44 G HN 0.199 8.565 8.290 0.127 0.000 0.555 45 T N 0.147 114.585 114.554 -0.194 0.000 2.908 45 T HA 0.646 4.568 4.350 -0.936 -0.134 0.290 45 T C -0.965 173.586 174.700 -0.248 0.000 1.034 45 T CA -1.854 59.965 62.100 -0.470 0.000 1.010 45 T CB 2.427 71.157 68.868 -0.231 0.000 1.068 45 T HN -0.513 7.708 8.240 -0.032 0.000 0.481 46 W N -0.544 120.778 121.300 0.038 0.000 2.915 46 W HA 0.620 5.414 4.660 0.011 -0.128 0.337 46 W C -1.628 174.898 176.519 0.011 0.000 1.102 46 W CA -2.115 55.242 57.345 0.021 0.000 1.224 46 W CB 3.200 32.690 29.460 0.051 0.000 1.416 46 W HN 0.392 8.136 8.180 -0.726 0.000 0.503 47 R N -0.862 119.776 120.500 0.229 0.000 2.229 47 R HA 0.462 4.983 4.340 0.303 0.000 0.332 47 R C -1.520 174.820 176.300 0.067 0.000 0.989 47 R CA -0.820 55.462 56.100 0.304 0.000 0.842 47 R CB 0.781 31.386 30.300 0.510 0.000 1.119 47 R HN 0.320 8.716 8.270 0.209 0.000 0.456 48 F N 3.731 123.688 119.950 0.011 0.000 2.436 48 F HA 0.145 4.548 4.527 -0.206 0.000 0.340 48 F C -1.449 174.498 175.800 0.245 0.000 1.113 48 F CA -0.578 57.367 58.000 -0.091 0.000 1.022 48 F CB 3.454 42.237 39.000 -0.363 0.000 1.128 48 F HN 0.533 8.805 8.300 0.154 0.120 0.466 49 Y N -2.726 117.867 120.300 0.487 0.000 2.376 49 Y HA 0.522 5.532 4.550 0.465 -0.181 0.321 49 Y C -1.710 174.393 175.900 0.339 0.000 1.189 49 Y CA -2.026 56.326 58.100 0.420 0.000 1.069 49 Y CB 1.978 40.653 38.460 0.358 0.000 1.292 49 Y HN 0.181 8.292 8.280 -0.280 0.000 0.430 50 E N 4.159 124.615 120.200 0.425 0.000 2.122 50 E HA 0.156 4.635 4.350 0.216 0.000 0.288 50 E C -1.822 174.900 176.600 0.202 0.000 1.260 50 E CA -0.636 55.911 56.400 0.245 0.000 1.344 50 E CB -1.300 28.480 29.700 0.134 0.000 1.337 50 E HN 0.667 9.289 8.360 0.436 0.000 0.484 51 Y N -1.982 118.483 120.300 0.276 0.000 3.024 51 Y HA -0.044 4.594 4.550 0.123 -0.015 0.383 51 Y C -1.262 174.746 175.900 0.179 0.000 1.352 51 Y CA -0.421 57.781 58.100 0.170 0.000 1.115 51 Y CB 2.579 41.099 38.460 0.101 0.000 2.400 51 Y HN -0.598 7.929 8.280 0.503 0.056 0.394 52 I N -3.284 117.502 120.570 0.360 0.000 3.543 52 I HA -0.090 4.216 4.170 0.228 0.000 0.262 52 I C 0.268 176.430 176.117 0.075 0.000 1.301 52 I CA 0.373 61.763 61.300 0.150 0.000 1.242 52 I CB 0.289 38.213 38.000 -0.127 0.000 1.402 52 I HN 0.169 8.648 8.210 0.449 0.000 0.671 53 N N -1.667 117.118 118.700 0.141 0.000 2.313 53 N HA -0.132 4.418 4.740 -0.317 0.000 0.207 53 N C -1.428 174.125 175.510 0.071 0.000 1.141 53 N CA -0.093 52.953 53.050 -0.006 0.000 0.830 53 N CB 0.255 38.788 38.487 0.076 0.000 1.008 53 N HN 0.358 8.909 8.380 0.286 0.000 0.481 54 Y N -7.332 112.883 120.300 -0.142 0.000 3.023 54 Y HA 0.178 4.636 4.550 -0.154 0.000 0.233 54 Y C -1.609 174.220 175.900 -0.118 0.000 0.994 54 Y CA -1.282 56.741 58.100 -0.128 0.000 1.141 54 Y CB -0.830 37.575 38.460 -0.091 0.000 1.242 54 Y HN -0.738 7.378 8.280 -0.101 0.103 0.667 55 G N -1.370 107.208 108.800 -0.370 0.000 3.705 55 G HA2 -0.120 3.673 3.960 -0.279 0.000 0.237 55 G HA3 -0.120 3.477 3.960 -0.604 0.000 0.237 55 G C -2.321 172.345 174.900 -0.389 0.000 3.926 55 G CA 0.671 45.519 45.100 -0.419 0.000 0.492 55 G HN -0.411 7.720 8.290 -0.266 0.000 0.257 56 G N -1.221 107.502 108.800 -0.128 0.000 2.606 56 G HA2 0.149 4.147 3.960 0.064 0.000 0.300 56 G HA3 0.149 4.281 3.960 0.288 0.000 0.300 56 G C -2.059 172.970 174.900 0.215 0.000 1.360 56 G CA -0.268 44.900 45.100 0.113 0.000 0.783 56 G HN -0.525 7.710 8.290 -0.092 0.000 0.484 57 R N -0.993 119.709 120.500 0.337 0.000 2.309 57 R HA 0.011 4.503 4.340 0.253 0.000 0.331 57 R C -0.820 175.757 176.300 0.461 0.000 1.116 57 R CA -0.095 56.199 56.100 0.323 0.000 0.970 57 R CB -0.929 29.536 30.300 0.275 0.000 1.024 57 R HN 0.230 8.751 8.270 0.419 0.000 0.472 58 Y N 7.377 127.841 120.300 0.273 0.000 2.359 58 Y HA -0.117 4.696 4.550 0.438 0.000 0.334 58 Y C -0.967 175.180 175.900 0.411 0.000 1.058 58 Y CA -0.722 57.573 58.100 0.325 0.000 1.244 58 Y CB 1.132 39.700 38.460 0.179 0.000 1.187 58 Y HN -0.236 8.285 8.280 0.402 0.000 0.510 59 W N 10.772 132.044 121.300 -0.047 0.000 2.822 59 W HA 0.203 4.557 4.660 -0.510 0.000 0.317 59 W C -2.640 173.860 176.519 -0.032 0.000 1.033 59 W CA -0.788 56.425 57.345 -0.220 0.000 1.252 59 W CB 2.235 31.680 29.460 -0.024 0.000 1.186 59 W HN 0.402 8.948 8.180 0.611 0.000 0.383 60 D N 5.784 125.910 120.400 -0.457 0.000 2.326 60 D HA 0.792 5.426 4.640 -0.273 -0.158 0.251 60 D C -1.529 174.529 176.300 -0.404 0.000 1.023 60 D CA -1.751 52.062 54.000 -0.311 0.000 0.966 60 D CB 2.738 43.549 40.800 0.017 0.000 1.156 60 D HN -0.389 7.642 8.370 -0.565 0.000 0.494 61 L N -6.150 114.833 121.223 -0.400 0.000 2.671 61 L HA 0.544 4.726 4.340 -0.263 0.000 0.259 61 L C -1.222 175.255 176.870 -0.655 0.000 1.021 61 L CA -0.513 54.088 54.840 -0.399 0.000 0.871 61 L CB 3.503 45.362 42.059 -0.335 0.000 1.472 61 L HN 0.035 8.053 8.230 -0.352 0.000 0.410 62 G N -1.856 106.631 108.800 -0.521 0.000 2.494 62 G HA2 0.299 3.962 3.960 -0.691 0.000 0.270 62 G HA3 0.299 4.053 3.960 -0.344 0.000 0.270 62 G C -2.102 172.355 174.900 -0.739 0.000 1.423 62 G CA -1.698 43.048 45.100 -0.590 0.000 1.055 62 G HN 0.213 8.305 8.290 -0.331 0.000 0.536 63 P HA -0.032 4.690 4.420 0.276 -0.137 0.273 63 P C -1.554 175.802 177.300 0.094 0.000 1.319 63 P CA -0.047 63.063 63.100 0.017 0.000 0.885 63 P CB -0.553 31.206 31.700 0.097 0.000 1.015 64 G N 2.736 111.683 108.800 0.245 0.000 2.632 64 G HA2 0.018 4.076 3.960 0.164 0.000 0.292 64 G HA3 0.018 4.054 3.960 0.128 0.000 0.292 64 G C -2.729 172.353 174.900 0.303 0.000 1.465 64 G CA 0.207 45.430 45.100 0.205 0.000 0.824 64 G HN -0.603 7.991 8.290 0.505 0.000 0.509 65 E N 1.220 121.551 120.200 0.219 0.000 2.191 65 E HA 0.895 5.635 4.350 0.252 -0.238 0.274 65 E C -1.141 175.609 176.600 0.249 0.000 0.948 65 E CA -2.131 54.395 56.400 0.209 0.000 0.802 65 E CB 2.773 32.538 29.700 0.108 0.000 1.137 65 E HN 0.003 8.461 8.360 0.164 0.000 0.397 66 Y N 3.605 123.926 120.300 0.035 0.000 2.677 66 Y HA 0.192 4.740 4.550 -0.004 0.000 0.334 66 Y C -2.579 173.300 175.900 -0.035 0.000 1.196 66 Y CA -1.013 57.092 58.100 0.008 0.000 1.059 66 Y CB 1.864 40.350 38.460 0.043 0.000 1.315 66 Y HN 0.014 8.400 8.280 0.177 0.000 0.455 67 S N 1.296 116.719 115.700 -0.461 0.000 2.708 67 S HA 0.308 4.447 4.470 -0.925 -0.224 0.141 67 S C -1.228 173.196 174.600 -0.293 0.000 1.349 67 S CA -0.448 57.412 58.200 -0.566 0.000 1.206 67 S CB 0.864 63.845 63.200 -0.365 0.000 1.603 67 S HN 0.046 8.309 8.310 -0.078 0.000 0.415 68 S N 2.841 118.436 115.700 -0.175 0.000 2.686 68 S HA 0.220 4.674 4.470 -0.027 0.000 0.270 68 S C -0.845 173.711 174.600 -0.073 0.000 1.194 68 S CA -0.147 58.047 58.200 -0.011 0.000 0.990 68 S CB 1.411 64.691 63.200 0.132 0.000 1.029 68 S HN 0.078 8.206 8.310 -0.304 0.000 0.560 69 V N -1.027 118.855 119.914 -0.054 0.000 3.663 69 V HA 0.129 4.205 4.120 -0.074 0.000 0.353 69 V C -1.741 174.322 176.094 -0.051 0.000 1.551 69 V CA 0.076 62.337 62.300 -0.066 0.000 1.331 69 V CB -0.006 31.772 31.823 -0.076 0.000 1.059 69 V HN 0.191 8.358 8.190 -0.037 0.000 0.502 70 E N -1.251 118.919 120.200 -0.048 0.000 3.008 70 E HA 0.175 4.495 4.350 -0.050 0.000 0.131 70 E C -1.205 175.358 176.600 -0.062 0.000 0.872 70 E CA -0.023 56.347 56.400 -0.050 0.000 1.451 70 E CB 0.387 30.064 29.700 -0.039 0.000 0.975 70 E HN -0.368 7.965 8.360 -0.044 0.000 0.404 71 S N -1.257 114.394 115.700 -0.082 0.000 3.088 71 S HA 0.102 4.504 4.470 -0.113 0.000 0.249 71 S C -1.327 173.145 174.600 -0.213 0.000 0.877 71 S CA 0.735 58.863 58.200 -0.120 0.000 1.184 71 S CB 0.074 63.216 63.200 -0.097 0.000 1.170 71 S HN -0.259 8.006 8.310 -0.076 0.000 0.603 72 A N 0.417 123.110 122.820 -0.211 0.000 2.592 72 A HA 0.165 4.161 4.320 -0.541 0.000 0.290 72 A C -1.392 176.050 177.584 -0.236 0.000 0.998 72 A CA -0.269 51.555 52.037 -0.356 0.000 0.983 72 A CB 0.321 19.116 19.000 -0.341 0.000 1.240 72 A HN -0.207 7.858 8.150 -0.141 0.000 0.535 73 G N -2.096 106.615 108.800 -0.149 0.000 3.379 73 G HA2 -0.221 3.700 3.960 -0.065 0.000 0.653 73 G HA3 -0.221 3.696 3.960 -0.072 0.000 0.653 73 G C -1.484 173.387 174.900 -0.049 0.000 0.872 73 G CA 0.030 45.081 45.100 -0.081 0.000 0.754 73 G HN -0.418 7.785 8.290 -0.145 0.000 0.467 74 I N 3.670 124.220 120.570 -0.033 0.000 2.779 74 I HA 0.246 4.522 4.170 -0.016 -0.116 0.294 74 I C -1.758 174.354 176.117 -0.009 0.000 1.241 74 I CA -2.475 58.812 61.300 -0.020 0.000 1.069 74 I CB 0.288 38.273 38.000 -0.025 0.000 1.772 74 I HN -0.033 8.157 8.210 -0.034 0.000 0.582 75 P HA 0.153 4.575 4.420 0.003 0.000 0.212 75 P C -1.132 176.160 177.300 -0.013 0.000 1.163 75 P CA 0.208 63.308 63.100 -0.001 0.000 0.892 75 P CB 0.961 32.668 31.700 0.011 0.000 0.766 76 D N -4.060 116.323 120.400 -0.028 0.000 2.625 76 D HA 0.060 4.739 4.640 -0.016 -0.049 0.203 76 D C -1.891 174.376 176.300 -0.055 0.000 1.230 76 D CA 0.717 54.693 54.000 -0.040 0.000 0.784 76 D CB 2.256 43.020 40.800 -0.061 0.000 1.936 76 D HN -0.514 8.029 8.370 -0.025 -0.188 0.522 77 N N 6.234 124.922 118.700 -0.020 0.000 3.210 77 N HA -0.030 4.929 4.740 0.000 -0.219 0.314 77 N C -1.228 174.258 175.510 -0.040 0.000 1.291 77 N CA 0.522 53.566 53.050 -0.010 0.000 1.202 77 N CB 0.032 38.532 38.487 0.021 0.000 1.475 77 N HN 0.101 8.347 8.380 -0.001 0.133 0.554 78 S N -0.359 115.286 115.700 -0.092 0.000 2.503 78 S HA 0.380 4.816 4.470 -0.057 0.000 0.301 78 S C -0.146 174.386 174.600 -0.113 0.000 1.087 78 S CA -2.496 55.643 58.200 -0.101 0.000 1.042 78 S CB 1.982 65.106 63.200 -0.126 0.000 1.043 78 S HN -0.309 7.839 8.310 -0.135 0.081 0.489 79 I N 0.148 120.702 120.570 -0.027 0.000 6.395 79 I HA -0.426 3.784 4.170 0.067 0.000 0.126 79 I C -1.889 174.290 176.117 0.103 0.000 1.812 79 I CA 0.475 61.804 61.300 0.049 0.000 2.112 79 I CB -1.866 36.191 38.000 0.096 0.000 3.457 79 I HN 0.479 8.679 8.210 -0.016 0.000 0.192 80 S N -1.034 114.714 115.700 0.079 0.000 2.584 80 S HA 0.028 4.827 4.470 0.196 -0.211 0.273 80 S C -0.832 173.854 174.600 0.143 0.000 1.311 80 S CA 0.935 59.215 58.200 0.134 0.000 1.034 80 S CB 1.630 64.893 63.200 0.105 0.000 0.939 80 S HN -0.631 7.681 8.310 0.038 0.020 0.513 81 S N -0.065 115.698 115.700 0.107 0.000 2.543 81 S HA 0.326 4.838 4.470 0.070 0.000 0.274 81 S C -2.117 172.188 174.600 -0.492 0.000 1.149 81 S CA 0.160 58.355 58.200 -0.009 0.000 0.866 81 S CB 2.945 66.259 63.200 0.190 0.000 1.111 81 S HN 0.504 8.865 8.310 0.085 0.000 0.457 82 F N -0.921 118.651 119.950 -0.631 0.000 2.604 82 F HA 0.922 4.958 4.527 -1.126 -0.185 0.316 82 F C -1.746 173.768 175.800 -0.478 0.000 1.136 82 F CA -1.900 55.569 58.000 -0.885 0.000 0.989 82 F CB 3.538 41.618 39.000 -1.534 0.000 1.258 82 F HN -0.099 7.983 8.300 -0.364 0.000 0.451 83 R N 1.686 121.978 120.500 -0.347 0.000 2.445 83 R HA 0.419 4.515 4.340 -0.406 0.000 0.308 83 R C -0.960 175.307 176.300 -0.056 0.000 0.961 83 R CA -2.080 53.880 56.100 -0.233 0.000 0.862 83 R CB 2.605 32.874 30.300 -0.052 0.000 1.144 83 R HN -0.197 7.954 8.270 -0.198 0.000 0.447 84 Q N 3.067 122.828 119.800 -0.064 0.000 2.257 84 Q HA 0.082 4.683 4.340 0.434 0.000 0.255 84 Q C -0.879 175.228 176.000 0.179 0.000 0.920 84 Q CA 0.049 55.944 55.803 0.154 0.000 0.927 84 Q CB 1.178 29.878 28.738 -0.063 0.000 1.229 84 Q HN 0.260 8.420 8.270 -0.183 0.000 0.433 85 I N 0.000 120.743 120.570 0.288 0.000 2.984 85 I HA 0.000 4.234 4.170 0.106 0.000 0.288 85 I CA 0.000 61.396 61.300 0.160 0.000 1.566 85 I CB 0.000 38.066 38.000 0.110 0.000 1.214 85 I HN 0.000 8.386 8.210 0.469 0.105 0.494