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 2l3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKMAEFTFE IEEHLLTLSE NEKGWTKEIN RVSFNGAPAK FDIRAWSPDH DATA SEQUENCE TKMGKGITLS NEEFQTMVDA FKGNLEHHHH HH 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 4.472 4.480 -0.014 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 K N 2.009 122.394 120.400 -0.024 0.000 2.143 2 K HA 0.231 4.533 4.320 -0.030 0.000 0.272 2 K C -0.319 176.256 176.600 -0.042 0.000 1.001 2 K CA -0.363 55.904 56.287 -0.033 0.000 0.915 2 K CB 0.549 33.028 32.500 -0.035 0.000 1.047 2 K HN 0.153 8.389 8.250 -0.023 0.000 0.458 3 K N 2.900 123.271 120.400 -0.047 0.000 2.167 3 K HA 0.030 4.321 4.320 -0.049 0.000 0.275 3 K C -0.129 176.415 176.600 -0.094 0.000 1.103 3 K CA -0.200 56.053 56.287 -0.057 0.000 0.963 3 K CB -0.288 32.185 32.500 -0.045 0.000 1.243 3 K HN 0.370 8.594 8.250 -0.043 0.000 0.407 4 M N 7.179 126.715 119.600 -0.107 0.000 3.596 4 M HA -0.005 4.347 4.480 -0.213 0.000 0.219 4 M C -1.564 174.580 176.300 -0.259 0.000 1.471 4 M CA -1.433 53.758 55.300 -0.182 0.000 1.644 4 M CB -1.790 30.732 32.600 -0.131 0.000 1.083 4 M HN 0.484 8.728 8.290 -0.077 0.000 0.579 5 A N 2.649 125.311 122.820 -0.264 0.000 2.635 5 A HA 0.310 4.452 4.320 -0.296 0.000 0.279 5 A C -1.392 176.035 177.584 -0.261 0.000 1.122 5 A CA 0.131 52.022 52.037 -0.244 0.000 0.965 5 A CB 1.444 20.395 19.000 -0.082 0.000 1.221 5 A HN 0.113 8.068 8.150 -0.208 0.071 0.566 6 E N -0.234 119.758 120.200 -0.347 0.000 2.437 6 E HA 0.199 4.529 4.350 -0.033 0.000 0.238 6 E C -1.269 175.214 176.600 -0.195 0.000 0.969 6 E CA -1.608 54.692 56.400 -0.167 0.000 0.759 6 E CB -0.507 29.145 29.700 -0.079 0.000 1.283 6 E HN -0.078 7.977 8.360 -0.403 0.063 0.416 7 F N 5.656 125.702 119.950 0.160 0.000 2.439 7 F HA 0.070 4.702 4.527 0.175 0.000 0.356 7 F C 0.231 176.196 175.800 0.275 0.000 1.161 7 F CA -0.788 57.349 58.000 0.229 0.000 1.151 7 F CB -0.136 39.040 39.000 0.294 0.000 1.222 7 F HN 0.279 8.705 8.300 0.210 0.000 0.558 8 T N 3.465 118.167 114.554 0.248 0.000 2.769 8 T HA 0.004 4.304 4.350 -0.083 0.000 0.293 8 T C -0.867 173.873 174.700 0.066 0.000 0.931 8 T CA 0.083 62.209 62.100 0.044 0.000 1.139 8 T CB -0.026 68.816 68.868 -0.044 0.000 0.881 8 T HN 0.032 8.383 8.240 0.186 0.000 0.532 9 F N 1.627 121.572 119.950 -0.008 0.000 2.427 9 F HA 0.791 5.289 4.527 -0.352 -0.183 0.346 9 F C -0.736 174.974 175.800 -0.150 0.000 1.120 9 F CA -2.992 54.893 58.000 -0.191 0.000 1.033 9 F CB 1.973 40.853 39.000 -0.201 0.000 1.126 9 F HN 0.160 8.040 8.300 -0.700 0.000 0.462 10 E N 4.209 124.356 120.200 -0.090 0.000 2.290 10 E HA 0.260 4.571 4.350 -0.065 0.000 0.274 10 E C -2.169 174.393 176.600 -0.064 0.000 0.889 10 E CA -1.795 54.555 56.400 -0.083 0.000 0.760 10 E CB 3.931 33.566 29.700 -0.109 0.000 1.206 10 E HN 0.263 8.535 8.360 -0.147 0.000 0.419 11 I N 7.328 127.882 120.570 -0.026 0.000 2.269 11 I HA 0.134 4.467 4.170 -0.027 -0.179 0.293 11 I C -0.068 176.037 176.117 -0.020 0.000 1.106 11 I CA 0.114 61.407 61.300 -0.010 0.000 1.248 11 I CB -0.325 37.699 38.000 0.040 0.000 1.444 11 I HN 0.510 8.708 8.210 -0.020 0.000 0.497 12 E N 6.640 126.820 120.200 -0.034 0.000 2.299 12 E HA -0.102 4.231 4.350 -0.028 0.000 0.193 12 E C -0.079 176.516 176.600 -0.009 0.000 0.998 12 E CA 0.472 56.854 56.400 -0.030 0.000 0.851 12 E CB 0.673 30.347 29.700 -0.043 0.000 0.795 12 E HN 0.119 8.448 8.360 -0.053 0.000 0.492 13 E N 0.077 120.278 120.200 0.002 0.000 2.265 13 E HA 0.141 4.517 4.350 0.043 0.000 0.262 13 E C -2.449 174.205 176.600 0.091 0.000 0.889 13 E CA -0.860 55.556 56.400 0.028 0.000 0.789 13 E CB 2.276 31.964 29.700 -0.019 0.000 1.221 13 E HN -0.927 7.389 8.360 -0.009 0.039 0.414 14 H N 8.285 127.367 119.070 0.019 0.000 2.690 14 H HA 0.106 4.699 4.556 0.062 0.000 0.289 14 H C -0.655 174.712 175.328 0.065 0.000 1.089 14 H CA -0.086 55.991 56.048 0.048 0.000 1.299 14 H CB 0.738 30.525 29.762 0.040 0.000 1.405 14 H HN 0.553 8.943 8.280 0.184 0.000 0.463 15 L N 7.365 128.476 121.223 -0.187 0.000 1.961 15 L HA -0.194 4.126 4.340 -0.033 0.000 0.209 15 L C -0.077 176.634 176.870 -0.265 0.000 1.075 15 L CA 2.274 57.039 54.840 -0.124 0.000 0.749 15 L CB 0.900 42.973 42.059 0.022 0.000 0.890 15 L HN 0.061 8.229 8.230 -0.104 0.000 0.433 16 L N -11.072 109.914 121.223 -0.394 0.000 2.724 16 L HA 0.480 4.624 4.340 -0.326 0.000 0.258 16 L C -1.840 174.927 176.870 -0.172 0.000 0.967 16 L CA -0.428 54.242 54.840 -0.283 0.000 0.891 16 L CB 2.598 44.617 42.059 -0.065 0.000 1.456 16 L HN -0.622 7.402 8.230 -0.344 0.000 0.416 17 T N 2.263 116.837 114.554 0.033 0.000 2.780 17 T HA 0.056 4.531 4.350 0.210 0.000 0.294 17 T C -0.280 174.480 174.700 0.100 0.000 0.949 17 T CA 1.076 63.275 62.100 0.164 0.000 1.074 17 T CB -0.094 68.916 68.868 0.237 0.000 0.910 17 T HN 0.100 8.382 8.240 0.070 0.000 0.501 18 L N 6.556 127.838 121.223 0.098 0.000 2.022 18 L HA -0.084 4.283 4.340 0.044 0.000 0.204 18 L C 0.551 177.460 176.870 0.065 0.000 1.076 18 L CA 1.890 56.768 54.840 0.063 0.000 0.749 18 L CB 0.549 42.639 42.059 0.052 0.000 0.903 18 L HN 0.392 8.697 8.230 0.124 0.000 0.439 19 S N -6.652 109.099 115.700 0.085 0.000 2.588 19 S HA 0.225 4.740 4.470 0.076 0.000 0.269 19 S C -2.429 172.239 174.600 0.113 0.000 1.157 19 S CA -0.452 57.797 58.200 0.082 0.000 0.824 19 S CB 2.976 66.210 63.200 0.057 0.000 1.126 19 S HN -0.466 7.905 8.310 0.101 0.000 0.464 20 E N 1.938 122.203 120.200 0.108 0.000 2.101 20 E HA 0.192 4.754 4.350 0.167 -0.111 0.260 20 E C -1.038 175.640 176.600 0.131 0.000 0.897 20 E CA -1.695 54.785 56.400 0.133 0.000 0.744 20 E CB 0.893 30.661 29.700 0.113 0.000 1.140 20 E HN 0.148 8.561 8.360 0.088 0.000 0.419 21 N N 6.876 125.678 118.700 0.170 0.000 2.518 21 N HA 0.122 4.913 4.740 0.085 0.000 0.283 21 N C -0.678 174.936 175.510 0.173 0.000 1.119 21 N CA 0.865 53.995 53.050 0.134 0.000 0.983 21 N CB 0.790 39.331 38.487 0.089 0.000 1.139 21 N HN 0.696 9.115 8.380 0.222 0.095 0.465 22 E N 0.816 121.078 120.200 0.103 0.000 3.679 22 E HA -0.453 3.938 4.350 0.068 0.000 0.309 22 E C -1.279 175.398 176.600 0.129 0.000 1.318 22 E CA 2.507 58.973 56.400 0.111 0.000 1.822 22 E CB -0.137 29.650 29.700 0.145 0.000 1.689 22 E HN 0.450 8.847 8.360 0.062 0.000 0.355 23 K N -2.659 117.850 120.400 0.181 0.000 2.675 23 K HA 0.166 4.690 4.320 0.112 -0.137 0.274 23 K C -1.166 175.515 176.600 0.135 0.000 1.444 23 K CA -0.516 55.850 56.287 0.133 0.000 0.925 23 K CB 0.505 33.062 32.500 0.095 0.000 1.401 23 K HN -0.104 8.309 8.250 0.271 0.000 0.504 24 G N -2.009 106.871 108.800 0.133 0.000 2.367 24 G HA2 -0.130 3.850 3.960 0.033 0.000 0.181 24 G HA3 -0.130 3.836 3.960 0.010 0.000 0.181 24 G C -0.583 174.332 174.900 0.024 0.000 1.000 24 G CA -0.116 45.015 45.100 0.052 0.000 0.693 24 G HN 0.579 9.538 8.290 0.154 -0.577 0.480 25 W N 4.327 125.673 121.300 0.078 0.000 2.085 25 W HA 0.341 5.307 4.660 0.107 -0.242 0.392 25 W C -0.836 175.743 176.519 0.101 0.000 0.862 25 W CA -1.369 56.028 57.345 0.087 0.000 1.542 25 W CB -1.124 28.369 29.460 0.056 0.000 1.672 25 W HN -0.445 8.023 8.180 0.380 -0.061 0.309 26 T N 6.246 120.973 114.554 0.287 0.000 2.856 26 T HA 0.162 4.655 4.350 0.238 0.000 0.292 26 T C -1.559 173.321 174.700 0.301 0.000 0.980 26 T CA 0.663 62.930 62.100 0.280 0.000 1.091 26 T CB 0.897 69.925 68.868 0.267 0.000 0.936 26 T HN 0.113 8.483 8.240 0.216 0.000 0.503 27 K N 7.667 128.208 120.400 0.236 0.000 2.545 27 K HA 0.635 5.192 4.320 0.139 -0.154 0.252 27 K C -2.136 174.566 176.600 0.170 0.000 0.948 27 K CA -1.173 55.217 56.287 0.172 0.000 0.827 27 K CB 2.709 35.286 32.500 0.129 0.000 1.128 27 K HN 0.661 9.038 8.250 0.212 0.000 0.429 28 E N 3.742 124.053 120.200 0.184 0.000 2.458 28 E HA 0.385 4.894 4.350 0.151 -0.069 0.278 28 E C -2.556 174.147 176.600 0.172 0.000 1.004 28 E CA -1.689 54.833 56.400 0.203 0.000 0.823 28 E CB 4.193 34.101 29.700 0.347 0.000 1.396 28 E HN 0.065 8.513 8.360 0.147 0.000 0.463 29 I N -1.303 119.353 120.570 0.143 0.000 2.465 29 I HA 0.615 5.045 4.170 0.167 -0.160 0.291 29 I C -1.655 174.538 176.117 0.126 0.000 1.014 29 I CA -1.368 60.025 61.300 0.154 0.000 1.093 29 I CB 1.805 39.922 38.000 0.196 0.000 1.267 29 I HN 0.295 8.561 8.210 0.094 0.000 0.431 30 N N 4.131 122.928 118.700 0.161 0.000 2.732 30 N HA 0.455 5.322 4.740 0.086 -0.075 0.259 30 N C -2.100 173.446 175.510 0.060 0.000 1.402 30 N CA -1.029 52.103 53.050 0.138 0.000 0.829 30 N CB 3.737 42.381 38.487 0.262 0.000 1.495 30 N HN 0.669 9.150 8.380 0.169 0.000 0.511 31 R N -1.197 119.290 120.500 -0.021 0.000 2.295 31 R HA 0.743 5.188 4.340 -0.174 -0.210 0.324 31 R C -0.907 175.334 176.300 -0.099 0.000 0.968 31 R CA -0.908 55.102 56.100 -0.150 0.000 0.837 31 R CB 2.152 32.264 30.300 -0.313 0.000 1.133 31 R HN 0.740 9.014 8.270 0.008 0.000 0.450 32 V N 5.836 125.682 119.914 -0.113 0.000 2.394 32 V HA 0.145 4.297 4.120 -0.148 -0.120 0.282 32 V C -0.340 175.579 176.094 -0.293 0.000 1.031 32 V CA -0.748 61.423 62.300 -0.215 0.000 0.881 32 V CB 1.444 33.062 31.823 -0.341 0.000 0.982 32 V HN 0.513 8.651 8.190 -0.086 0.000 0.451 33 S N 8.345 123.899 115.700 -0.244 0.000 2.400 33 S HA 0.189 4.792 4.470 -0.062 -0.171 0.295 33 S C -0.485 174.010 174.600 -0.177 0.000 1.113 33 S CA 0.249 58.364 58.200 -0.142 0.000 1.064 33 S CB -0.078 63.075 63.200 -0.078 0.000 0.990 33 S HN 0.946 9.028 8.310 -0.194 0.111 0.502 34 F N 7.004 126.997 119.950 0.072 0.000 2.413 34 F HA 0.110 4.921 4.527 0.180 -0.176 0.359 34 F C 1.328 177.200 175.800 0.120 0.000 1.122 34 F CA 0.413 58.489 58.000 0.127 0.000 1.160 34 F CB -0.037 39.024 39.000 0.101 0.000 1.146 34 F HN 0.598 9.045 8.300 0.245 0.000 0.514 35 N N 2.142 120.996 118.700 0.255 0.000 2.649 35 N HA -0.425 4.391 4.740 0.126 0.000 0.214 35 N C 0.179 175.735 175.510 0.077 0.000 1.042 35 N CA 3.058 56.203 53.050 0.157 0.000 1.906 35 N CB -0.460 38.133 38.487 0.177 0.000 0.898 35 N HN 1.058 9.471 8.380 0.243 0.112 0.532 36 G N -1.660 107.183 108.800 0.072 0.000 4.278 36 G HA2 -0.175 3.786 3.960 0.003 0.000 0.160 36 G HA3 -0.175 3.797 3.960 0.021 0.000 0.160 36 G C -1.494 173.420 174.900 0.024 0.000 2.002 36 G CA 0.195 45.311 45.100 0.026 0.000 1.013 36 G HN -0.177 8.058 8.290 0.111 0.121 0.315 37 A N 3.199 126.042 122.820 0.038 0.000 1.855 37 A HA 0.046 4.372 4.320 0.011 0.000 0.215 37 A C -1.543 176.060 177.584 0.030 0.000 1.191 37 A CA 1.854 53.907 52.037 0.026 0.000 0.613 37 A CB -1.706 17.311 19.000 0.029 0.000 0.829 37 A HN 0.255 8.435 8.150 0.049 0.000 0.442 38 P HA 0.017 4.462 4.420 0.041 0.000 0.263 38 P C -2.339 175.018 177.300 0.095 0.000 1.601 38 P CA -0.266 62.882 63.100 0.080 0.000 1.161 38 P CB -1.658 30.114 31.700 0.120 0.000 1.730 39 A N 5.598 128.415 122.820 -0.005 0.000 2.322 39 A HA 0.772 5.264 4.320 -0.030 -0.190 0.327 39 A C -1.093 176.373 177.584 -0.196 0.000 1.394 39 A CA -1.803 50.189 52.037 -0.075 0.000 0.921 39 A CB 1.343 20.275 19.000 -0.113 0.000 1.153 39 A HN 0.033 8.142 8.150 -0.030 0.023 0.523 40 K N 3.512 123.824 120.400 -0.146 0.000 2.316 40 K HA 0.488 4.419 4.320 -0.649 0.000 0.234 40 K C -1.551 174.834 176.600 -0.359 0.000 1.054 40 K CA -2.105 53.989 56.287 -0.323 0.000 0.879 40 K CB 2.810 35.279 32.500 -0.051 0.000 1.252 40 K HN -0.226 8.035 8.250 0.019 0.000 0.471 41 F N -2.572 117.291 119.950 -0.145 0.000 2.412 41 F HA 0.194 4.701 4.527 -0.251 -0.130 0.348 41 F C -0.348 175.422 175.800 -0.051 0.000 1.102 41 F CA 0.446 58.291 58.000 -0.257 0.000 1.196 41 F CB 0.864 39.397 39.000 -0.778 0.000 1.144 41 F HN -0.272 7.975 8.300 -0.090 0.000 0.541 42 D N 1.961 122.451 120.400 0.151 0.000 2.863 42 D HA 0.519 5.389 4.640 0.154 -0.137 0.245 42 D C -1.416 174.964 176.300 0.133 0.000 1.211 42 D CA -0.461 53.623 54.000 0.141 0.000 0.888 42 D CB 3.911 44.781 40.800 0.116 0.000 1.483 42 D HN 0.980 9.322 8.370 0.120 0.101 0.533 43 I N 5.383 126.022 120.570 0.115 0.000 2.306 43 I HA 0.318 4.690 4.170 0.106 -0.139 0.288 43 I C -1.735 174.370 176.117 -0.021 0.000 1.036 43 I CA -0.742 60.608 61.300 0.083 0.000 1.221 43 I CB 0.467 38.531 38.000 0.107 0.000 1.385 43 I HN 0.849 9.128 8.210 0.115 0.000 0.472 44 R N 7.482 127.919 120.500 -0.105 0.000 2.686 44 R HA 0.440 4.628 4.340 -0.254 0.000 0.283 44 R C -2.714 173.328 176.300 -0.431 0.000 0.978 44 R CA -1.702 54.194 56.100 -0.340 0.000 0.897 44 R CB 5.074 35.009 30.300 -0.607 0.000 1.192 44 R HN 0.138 8.385 8.270 -0.037 0.000 0.457 45 A N 4.032 126.628 122.820 -0.373 0.000 2.292 45 A HA 0.754 5.183 4.320 -0.099 -0.169 0.319 45 A C -1.342 176.029 177.584 -0.354 0.000 1.206 45 A CA -1.806 50.126 52.037 -0.175 0.000 0.835 45 A CB 2.022 21.130 19.000 0.181 0.000 1.164 45 A HN -0.128 7.841 8.150 -0.302 0.000 0.505 46 W N 3.184 124.500 121.300 0.028 0.000 2.551 46 W HA 0.223 4.801 4.660 -0.137 0.000 0.330 46 W C -1.019 175.273 176.519 -0.379 0.000 1.063 46 W CA -0.993 56.275 57.345 -0.127 0.000 1.222 46 W CB 2.676 32.091 29.460 -0.076 0.000 1.349 46 W HN 1.102 9.254 8.180 0.144 0.115 0.536 47 S N 2.136 117.653 115.700 -0.306 0.000 2.722 47 S HA 0.280 3.940 4.470 -1.350 0.000 0.292 47 S C -1.085 173.301 174.600 -0.356 0.000 1.135 47 S CA -2.835 54.907 58.200 -0.764 0.000 1.003 47 S CB -0.001 62.721 63.200 -0.798 0.000 1.067 47 S HN 0.143 8.409 8.310 -0.073 0.000 0.546 48 P HA 0.045 4.402 4.420 -0.105 0.000 0.327 48 P C -0.814 176.438 177.300 -0.080 0.000 1.342 48 P CA -0.410 62.604 63.100 -0.143 0.000 0.761 48 P CB 0.548 32.193 31.700 -0.091 0.000 1.675 49 D N -2.299 118.086 120.400 -0.025 0.000 2.478 49 D HA -0.316 4.324 4.640 -0.001 0.000 0.234 49 D C 1.290 177.645 176.300 0.092 0.000 1.154 49 D CA 2.684 56.694 54.000 0.017 0.000 0.874 49 D CB 0.239 41.056 40.800 0.028 0.000 1.198 49 D HN 0.221 8.578 8.370 -0.022 0.000 0.455 50 H N 1.705 120.758 119.070 -0.029 0.000 4.912 50 H HA -0.442 4.109 4.556 -0.009 0.000 0.078 50 H C -0.820 174.494 175.328 -0.023 0.000 0.572 50 H CA 1.653 57.691 56.048 -0.017 0.000 1.083 50 H CB 0.050 29.807 29.762 -0.008 0.000 0.482 50 H HN 0.547 8.866 8.280 0.066 0.000 0.736 51 T N -0.130 114.418 114.554 -0.010 0.000 0.542 51 T HA -0.352 3.986 4.350 -0.125 -0.063 0.774 51 T C -1.931 172.749 174.700 -0.033 0.000 0.992 51 T CA 0.980 63.033 62.100 -0.079 0.000 4.076 51 T CB 0.370 69.193 68.868 -0.076 0.000 2.303 51 T HN -0.166 7.972 8.240 0.048 0.131 0.398 52 K N 1.937 122.305 120.400 -0.053 0.000 2.283 52 K HA 0.227 4.594 4.320 0.078 0.000 0.257 52 K C -1.351 175.274 176.600 0.042 0.000 1.066 52 K CA -2.097 54.219 56.287 0.048 0.000 0.891 52 K CB 1.581 34.166 32.500 0.141 0.000 1.438 52 K HN -0.657 7.487 8.250 -0.177 0.000 0.464 53 M N 0.119 119.792 119.600 0.122 0.000 2.364 53 M HA -0.030 4.485 4.480 0.059 0.000 0.342 53 M C 0.351 176.797 176.300 0.242 0.000 1.601 53 M CA -0.034 55.340 55.300 0.122 0.000 1.156 53 M CB -1.426 31.237 32.600 0.104 0.000 1.912 53 M HN 0.213 8.588 8.290 0.143 0.000 0.460 54 G N 3.157 112.051 108.800 0.157 0.000 4.331 54 G HA2 0.074 4.363 3.960 0.548 0.000 0.299 54 G HA3 0.074 4.344 3.960 0.261 -0.153 0.299 54 G C -1.094 173.855 174.900 0.082 0.000 1.158 54 G CA -0.487 44.785 45.100 0.285 0.000 0.916 54 G HN 0.312 8.625 8.290 0.038 0.000 0.553 55 K N -1.502 118.922 120.400 0.039 0.000 4.777 55 K HA -0.416 3.901 4.320 -0.005 0.000 0.247 55 K C -0.077 176.484 176.600 -0.064 0.000 0.718 55 K CA 1.349 57.629 56.287 -0.010 0.000 0.778 55 K CB -0.875 31.622 32.500 -0.006 0.000 0.780 55 K HN 0.033 8.253 8.250 0.064 0.068 0.811 56 G N -0.085 108.662 108.800 -0.088 0.000 3.313 56 G HA2 -0.324 3.761 3.960 -0.149 0.000 0.563 56 G HA3 -0.324 3.524 3.960 -0.187 0.000 0.563 56 G C -1.733 173.130 174.900 -0.061 0.000 1.037 56 G CA -0.260 44.764 45.100 -0.128 0.000 0.848 56 G HN -0.080 8.171 8.290 -0.064 0.000 0.416 57 I N 3.491 124.047 120.570 -0.023 0.000 2.436 57 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 57 I C -2.163 173.986 176.117 0.054 0.000 1.010 57 I CA -1.785 59.522 61.300 0.012 0.000 1.098 57 I CB 3.039 41.052 38.000 0.022 0.000 1.266 57 I HN 0.700 8.797 8.210 -0.022 0.100 0.434 58 T N 10.066 124.654 114.554 0.057 0.000 2.806 58 T HA 0.270 4.864 4.350 0.132 -0.165 0.290 58 T C -0.903 173.867 174.700 0.117 0.000 0.966 58 T CA 0.068 62.228 62.100 0.100 0.000 1.060 58 T CB 0.610 69.527 68.868 0.083 0.000 0.927 58 T HN 0.249 8.506 8.240 0.029 0.000 0.485 59 L N 6.486 127.823 121.223 0.190 0.000 2.346 59 L HA 0.308 4.743 4.340 0.159 0.000 0.274 59 L C -0.871 176.154 176.870 0.258 0.000 1.007 59 L CA -1.343 53.633 54.840 0.227 0.000 0.818 59 L CB 2.929 45.195 42.059 0.346 0.000 1.284 59 L HN 1.044 9.289 8.230 0.221 0.117 0.424 60 S N 1.100 116.924 115.700 0.207 0.000 2.632 60 S HA 0.012 4.595 4.470 0.189 0.000 0.267 60 S C 0.287 175.077 174.600 0.316 0.000 1.276 60 S CA -0.710 57.613 58.200 0.205 0.000 0.998 60 S CB 1.839 65.108 63.200 0.115 0.000 0.953 60 S HN -0.081 8.579 8.310 0.161 -0.253 0.547 61 N N 1.994 120.885 118.700 0.319 0.000 2.069 61 N HA -0.375 4.844 4.740 0.798 0.000 0.191 61 N C 1.853 177.513 175.510 0.251 0.000 1.031 61 N CA 4.041 57.345 53.050 0.423 0.000 0.852 61 N CB -0.040 38.623 38.487 0.294 0.000 1.018 61 N HN 0.512 9.024 8.380 0.220 0.000 0.423 62 E N -1.421 118.874 120.200 0.158 0.000 2.051 62 E HA -0.341 4.060 4.350 0.084 0.000 0.192 62 E C 2.245 178.886 176.600 0.068 0.000 0.991 62 E CA 3.683 60.138 56.400 0.093 0.000 0.799 62 E CB -0.338 29.399 29.700 0.062 0.000 0.748 62 E HN 0.497 8.946 8.360 0.148 0.000 0.449 63 E N -0.550 119.699 120.200 0.082 0.000 2.110 63 E HA -0.294 4.057 4.350 0.002 0.000 0.193 63 E C 2.403 179.015 176.600 0.020 0.000 0.988 63 E CA 2.556 58.983 56.400 0.043 0.000 0.804 63 E CB -0.170 29.568 29.700 0.064 0.000 0.745 63 E HN -0.747 7.677 8.360 0.107 0.000 0.458 64 F N 0.862 120.745 119.950 -0.111 0.000 2.146 64 F HA -0.372 4.033 4.527 -0.204 0.000 0.298 64 F C 1.628 177.274 175.800 -0.256 0.000 1.096 64 F CA 3.496 61.335 58.000 -0.268 0.000 1.275 64 F CB 0.506 39.111 39.000 -0.658 0.000 1.008 64 F HN -0.075 8.350 8.300 0.228 0.012 0.480 65 Q N -1.458 118.348 119.800 0.009 0.000 2.135 65 Q HA -0.356 3.970 4.340 -0.023 0.000 0.204 65 Q C 2.210 178.147 176.000 -0.105 0.000 0.981 65 Q CA 3.261 59.049 55.803 -0.026 0.000 0.856 65 Q CB -0.533 28.227 28.738 0.038 0.000 0.902 65 Q HN 0.209 8.537 8.270 0.096 0.000 0.425 66 T N 2.596 117.084 114.554 -0.110 0.000 2.652 66 T HA -0.429 3.847 4.350 -0.123 0.000 0.267 66 T C 1.857 176.399 174.700 -0.263 0.000 1.039 66 T CA 5.042 67.051 62.100 -0.150 0.000 1.153 66 T CB -0.393 68.402 68.868 -0.122 0.000 0.863 66 T HN -0.170 7.931 8.240 -0.068 0.098 0.428 67 M N 0.744 120.141 119.600 -0.339 0.000 2.159 67 M HA -0.431 3.610 4.480 -0.731 0.000 0.263 67 M C 1.557 177.566 176.300 -0.484 0.000 1.063 67 M CA 3.998 58.969 55.300 -0.548 0.000 1.110 67 M CB -0.785 31.576 32.600 -0.399 0.000 1.374 67 M HN -0.658 7.459 8.290 -0.288 0.000 0.411 68 V N 1.354 121.077 119.914 -0.319 0.000 2.343 68 V HA -0.629 3.440 4.120 -0.084 0.000 0.247 68 V C 1.819 177.840 176.094 -0.123 0.000 1.051 68 V CA 4.356 66.549 62.300 -0.178 0.000 1.036 68 V CB -0.565 31.153 31.823 -0.175 0.000 0.654 68 V HN -0.349 7.609 8.190 -0.362 0.015 0.451 69 D N -0.654 119.657 120.400 -0.149 0.000 2.097 69 D HA -0.354 4.244 4.640 -0.071 0.000 0.195 69 D C 1.848 178.066 176.300 -0.136 0.000 0.989 69 D CA 3.631 57.564 54.000 -0.112 0.000 0.827 69 D CB 0.059 40.797 40.800 -0.104 0.000 0.966 69 D HN -0.567 7.701 8.370 -0.171 0.000 0.456 70 A N -0.830 121.842 122.820 -0.246 0.000 1.873 70 A HA -0.212 4.001 4.320 -0.179 0.000 0.215 70 A C 2.255 179.725 177.584 -0.191 0.000 1.186 70 A CA 2.837 54.706 52.037 -0.281 0.000 0.616 70 A CB -0.441 18.283 19.000 -0.460 0.000 0.823 70 A HN -0.662 7.304 8.150 -0.307 0.000 0.442 71 F N -3.730 116.153 119.950 -0.111 0.000 2.407 71 F HA -0.179 4.279 4.527 -0.115 0.000 0.299 71 F C 2.489 178.227 175.800 -0.104 0.000 1.097 71 F CA 1.217 59.147 58.000 -0.117 0.000 1.422 71 F CB -0.437 38.480 39.000 -0.139 0.000 1.067 71 F HN 0.142 8.088 8.300 -0.411 0.107 0.539 72 K N 0.248 120.688 120.400 0.067 0.000 2.148 72 K HA -0.174 4.162 4.320 0.027 0.000 0.204 72 K C 1.466 178.068 176.600 0.004 0.000 1.050 72 K CA 2.204 58.504 56.287 0.022 0.000 0.942 72 K CB -0.208 32.292 32.500 -0.001 0.000 0.724 72 K HN 0.121 8.273 8.250 0.022 0.111 0.446 73 G N -3.884 104.910 108.800 -0.009 0.000 2.920 73 G HA2 -0.071 3.881 3.960 -0.012 0.000 0.208 73 G HA3 -0.071 3.874 3.960 -0.025 0.000 0.208 73 G C -0.825 174.067 174.900 -0.014 0.000 1.159 73 G CA -0.163 44.928 45.100 -0.016 0.000 0.784 73 G HN -0.182 7.970 8.290 -0.019 0.127 0.535 74 N N -1.893 116.799 118.700 -0.013 0.000 3.526 74 N HA 0.228 4.932 4.740 -0.059 0.000 0.328 74 N C -0.555 174.874 175.510 -0.136 0.000 1.601 74 N CA -0.120 52.898 53.050 -0.055 0.000 0.834 74 N CB 1.349 39.825 38.487 -0.017 0.000 1.983 74 N HN -0.949 7.261 8.380 0.011 0.176 0.579 75 L N -3.050 117.961 121.223 -0.354 0.000 4.423 75 L HA -0.359 3.576 4.340 -0.675 0.000 0.380 75 L C -1.138 175.434 176.870 -0.496 0.000 0.737 75 L CA 2.458 57.011 54.840 -0.477 0.000 2.597 75 L CB -0.325 41.619 42.059 -0.192 0.000 0.969 75 L HN 0.665 8.656 8.230 -0.398 0.000 0.664 76 E N -1.379 118.653 120.200 -0.281 0.000 2.526 76 E HA -0.177 4.123 4.350 -0.083 0.000 0.198 76 E C -0.468 176.119 176.600 -0.021 0.000 1.091 76 E CA 0.027 56.359 56.400 -0.113 0.000 0.880 76 E CB -0.604 29.069 29.700 -0.046 0.000 0.873 76 E HN -0.393 7.693 8.360 -0.222 0.142 0.527 77 H N -1.575 117.523 119.070 0.046 0.000 2.767 77 H HA 0.010 4.613 4.556 0.079 0.000 0.316 77 H C -0.158 175.253 175.328 0.139 0.000 1.059 77 H CA -1.188 54.899 56.048 0.065 0.000 1.461 77 H CB 0.023 29.775 29.762 -0.018 0.000 1.475 77 H HN -0.617 7.157 8.280 -0.652 0.115 0.531 78 H N 4.294 123.518 119.070 0.256 0.000 2.928 78 H HA -0.128 4.558 4.556 0.217 0.000 0.338 78 H C 0.747 176.261 175.328 0.310 0.000 1.047 78 H CA -0.001 56.190 56.048 0.239 0.000 1.435 78 H CB 0.849 30.717 29.762 0.176 0.000 1.428 78 H HN 0.281 8.794 8.280 0.388 0.000 0.590 79 H N 7.695 126.560 119.070 -0.343 0.000 3.332 79 H HA -0.051 4.495 4.556 -0.016 0.000 0.235 79 H C -1.006 174.147 175.328 -0.292 0.000 1.633 79 H CA 0.166 56.086 56.048 -0.215 0.000 1.288 79 H CB -1.583 28.103 29.762 -0.127 0.000 1.547 79 H HN 0.566 8.744 8.280 -0.170 0.000 0.622 80 H N -0.374 118.438 119.070 -0.430 0.000 3.287 80 H HA 0.027 4.345 4.556 -0.397 0.000 0.279 80 H C -1.780 173.549 175.328 0.002 0.000 1.357 80 H CA 0.774 56.659 56.048 -0.271 0.000 1.444 80 H CB 0.099 29.767 29.762 -0.158 0.000 2.345 80 H HN -0.156 7.940 8.280 -0.106 0.121 0.651 81 H N -2.368 116.598 119.070 -0.173 0.000 2.553 81 H HA 0.121 4.683 4.556 0.010 0.000 0.276 81 H C -0.646 174.631 175.328 -0.084 0.000 0.979 81 H CA -0.075 55.931 56.048 -0.069 0.000 1.268 81 H CB 0.900 30.640 29.762 -0.037 0.000 1.450 81 H HN 0.316 8.350 8.280 -0.411 0.000 0.527 82 H N 0.000 118.559 119.070 -0.852 0.000 2.539 82 H HA 0.000 4.285 4.556 -0.452 0.000 0.296 82 H CA 0.000 55.689 56.048 -0.599 0.000 1.023 82 H CB 0.000 29.539 29.762 -0.371 0.000 1.292 82 H HN 0.000 7.637 8.280 -1.072 0.000 0.496