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 2a7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHAKVGDYLV VKGTTTERHD QHAEIIEVRS ADGSPPYVVR WLVNGHETTV DATA SEQUENCE YPGSDAVVVT ATEHAEAEKR AAARAGHAAT 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 4.532 4.480 0.087 0.000 0.227 1 M C 0.000 176.382 176.300 0.137 0.000 1.140 1 M CA 0.000 55.357 55.300 0.095 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 H N 6.814 125.900 119.070 0.027 0.000 2.609 2 H HA 0.485 5.243 4.556 0.050 -0.171 0.344 2 H C -1.904 173.426 175.328 0.003 0.000 1.040 2 H CA -0.175 55.889 56.048 0.027 0.000 1.216 2 H CB 2.530 32.301 29.762 0.014 0.000 1.529 2 H HN 0.174 8.549 8.280 0.158 0.000 0.519 3 A N 7.090 129.745 122.820 -0.274 0.000 2.269 3 A HA 0.389 4.617 4.320 -0.153 0.000 0.319 3 A C -1.995 175.491 177.584 -0.165 0.000 1.110 3 A CA -0.863 51.058 52.037 -0.194 0.000 0.847 3 A CB 2.415 21.308 19.000 -0.179 0.000 1.161 3 A HN 0.665 8.519 8.150 -0.493 0.000 0.497 4 K N -1.130 119.198 120.400 -0.120 0.000 2.527 4 K HA 0.201 4.487 4.320 -0.058 0.000 0.260 4 K C -1.866 174.663 176.600 -0.119 0.000 0.937 4 K CA -1.183 55.059 56.287 -0.075 0.000 0.826 4 K CB 3.757 36.246 32.500 -0.018 0.000 1.359 4 K HN -0.112 8.040 8.250 -0.164 0.000 0.434 5 V N 3.255 123.108 119.914 -0.101 0.000 2.607 5 V HA 0.157 4.364 4.120 -0.159 -0.182 0.289 5 V C 0.618 176.622 176.094 -0.150 0.000 1.053 5 V CA -0.252 61.971 62.300 -0.128 0.000 0.996 5 V CB 0.542 32.308 31.823 -0.096 0.000 0.995 5 V HN 0.073 8.220 8.190 -0.071 0.000 0.476 6 G N 7.721 116.393 108.800 -0.214 0.000 2.175 6 G HA2 -0.366 3.431 3.960 -0.272 0.000 0.244 6 G HA3 -0.366 3.489 3.960 -0.175 0.000 0.244 6 G C -1.264 173.429 174.900 -0.345 0.000 0.982 6 G CA -0.112 44.840 45.100 -0.247 0.000 0.641 6 G HN 0.901 9.049 8.290 -0.237 0.000 0.527 7 D N -1.202 118.979 120.400 -0.365 0.000 2.497 7 D HA 0.409 4.840 4.640 -0.348 0.000 0.243 7 D C -1.987 174.020 176.300 -0.488 0.000 1.039 7 D CA -0.555 53.233 54.000 -0.353 0.000 1.052 7 D CB 3.634 44.339 40.800 -0.158 0.000 1.344 7 D HN -0.914 7.210 8.370 -0.314 0.058 0.553 8 Y N -2.709 117.538 120.300 -0.088 0.000 2.420 8 Y HA 0.598 5.242 4.550 -0.082 -0.144 0.334 8 Y C -0.349 175.471 175.900 -0.134 0.000 1.094 8 Y CA -0.943 57.114 58.100 -0.072 0.000 1.126 8 Y CB 2.904 41.385 38.460 0.035 0.000 1.217 8 Y HN 0.676 8.987 8.280 0.051 0.000 0.462 9 L N 1.831 123.053 121.223 -0.001 0.000 2.325 9 L HA 0.707 5.076 4.340 -0.168 -0.129 0.279 9 L C -1.853 174.899 176.870 -0.197 0.000 1.054 9 L CA -0.927 53.834 54.840 -0.132 0.000 0.804 9 L CB 2.600 44.547 42.059 -0.187 0.000 1.200 9 L HN 0.853 9.025 8.230 0.084 0.108 0.436 10 V N 5.099 124.866 119.914 -0.245 0.000 2.962 10 V HA 0.927 5.100 4.120 -0.460 -0.329 0.313 10 V C -1.033 175.013 176.094 -0.080 0.000 1.099 10 V CA -1.894 60.210 62.300 -0.325 0.000 0.971 10 V CB 4.225 35.781 31.823 -0.444 0.000 1.028 10 V HN 0.702 8.781 8.190 -0.185 0.000 0.430 11 V N 4.104 124.028 119.914 0.018 0.000 2.962 11 V HA 0.331 4.627 4.120 0.074 -0.132 0.313 11 V C -1.737 174.434 176.094 0.128 0.000 1.099 11 V CA -1.471 60.879 62.300 0.083 0.000 0.971 11 V CB 4.211 36.091 31.823 0.095 0.000 1.028 11 V HN 0.978 9.064 8.190 0.021 0.117 0.430 12 K N 3.168 123.633 120.400 0.108 0.000 6.650 12 K HA -0.282 4.071 4.320 0.055 0.000 0.632 12 K C -0.823 175.804 176.600 0.047 0.000 2.550 12 K CA 0.765 57.097 56.287 0.075 0.000 1.969 12 K CB -0.241 32.298 32.500 0.065 0.000 2.515 12 K HN 0.320 8.536 8.250 0.096 0.092 0.176 13 G N 1.644 110.428 108.800 -0.025 0.000 2.368 13 G HA2 -0.310 3.589 3.960 -0.102 0.000 0.290 13 G HA3 -0.310 3.696 3.960 -0.254 -0.198 0.290 13 G C 1.266 176.051 174.900 -0.192 0.000 1.098 13 G CA -0.030 44.979 45.100 -0.151 0.000 1.073 13 G HN 0.508 8.797 8.290 -0.001 0.000 0.511 14 T N -1.785 112.766 114.554 -0.005 0.000 3.007 14 T HA -0.211 4.280 4.350 0.236 0.000 0.270 14 T C 1.778 176.500 174.700 0.037 0.000 1.107 14 T CA 2.296 64.448 62.100 0.086 0.000 1.118 14 T CB -0.262 68.655 68.868 0.082 0.000 0.889 14 T HN -0.486 7.937 8.240 0.011 -0.177 0.506 15 T N 1.220 115.759 114.554 -0.024 0.000 3.007 15 T HA -0.190 4.164 4.350 0.006 0.000 0.270 15 T C -0.104 174.577 174.700 -0.031 0.000 1.107 15 T CA 1.487 63.575 62.100 -0.020 0.000 1.118 15 T CB -0.204 68.647 68.868 -0.028 0.000 0.889 15 T HN -0.009 8.165 8.240 -0.042 0.041 0.506 16 T N -0.199 114.290 114.554 -0.108 0.000 3.142 16 T HA -0.475 3.701 4.350 -0.289 0.000 0.443 16 T C -1.095 173.542 174.700 -0.105 0.000 0.773 16 T CA 0.635 62.674 62.100 -0.101 0.000 2.337 16 T CB -0.684 68.230 68.868 0.077 0.000 1.699 16 T HN -0.281 7.655 8.240 -0.192 0.189 0.675 17 E N 3.672 123.756 120.200 -0.193 0.000 3.575 17 E HA 0.056 4.377 4.350 -0.049 0.000 0.263 17 E C -1.456 175.084 176.600 -0.099 0.000 1.230 17 E CA 1.234 57.575 56.400 -0.098 0.000 1.875 17 E CB 2.066 31.722 29.700 -0.073 0.000 1.961 17 E HN 0.589 8.722 8.360 -0.377 0.000 0.904 18 R N 0.954 121.363 120.500 -0.151 0.000 2.371 18 R HA 0.355 4.682 4.340 -0.022 0.000 0.312 18 R C -1.335 174.905 176.300 -0.101 0.000 0.980 18 R CA -0.668 55.386 56.100 -0.077 0.000 0.867 18 R CB 0.319 30.597 30.300 -0.036 0.000 1.163 18 R HN -0.173 7.982 8.270 -0.192 0.000 0.492 19 H N 7.054 126.178 119.070 0.091 0.000 2.597 19 H HA 0.649 5.480 4.556 0.096 -0.217 0.303 19 H C -0.617 174.844 175.328 0.222 0.000 1.057 19 H CA -0.506 55.628 56.048 0.143 0.000 1.261 19 H CB 1.178 31.054 29.762 0.191 0.000 1.397 19 H HN 0.491 8.865 8.280 0.157 0.000 0.461 20 D N 2.286 122.859 120.400 0.289 0.000 2.595 20 D HA 0.327 5.149 4.640 0.302 0.000 0.268 20 D C -0.328 176.145 176.300 0.289 0.000 1.181 20 D CA -0.927 53.234 54.000 0.269 0.000 1.085 20 D CB 3.449 44.338 40.800 0.148 0.000 1.186 20 D HN 0.200 8.708 8.370 0.230 0.000 0.621 21 Q N -4.592 115.354 119.800 0.243 0.000 2.382 21 Q HA -0.453 4.252 4.340 0.241 -0.221 0.345 21 Q C -1.680 174.460 176.000 0.234 0.000 1.281 21 Q CA 0.931 56.872 55.803 0.230 0.000 1.011 21 Q CB -2.314 26.529 28.738 0.175 0.000 1.113 21 Q HN 0.424 8.814 8.270 0.201 0.000 0.299 22 H N 1.326 120.528 119.070 0.220 0.000 2.569 22 H HA 1.081 6.122 4.556 0.192 -0.369 0.357 22 H C -1.480 174.084 175.328 0.394 0.000 1.153 22 H CA -1.430 54.759 56.048 0.234 0.000 1.193 22 H CB 3.722 33.575 29.762 0.152 0.000 1.602 22 H HN -0.852 7.552 8.280 0.419 0.127 0.523 23 A N -1.247 121.842 122.820 0.448 0.000 2.456 23 A HA 0.157 4.966 4.320 0.559 -0.154 0.294 23 A C -3.203 174.611 177.584 0.383 0.000 1.057 23 A CA -0.195 52.094 52.037 0.421 0.000 0.623 23 A CB 2.896 21.966 19.000 0.118 0.000 1.338 23 A HN 0.231 8.578 8.150 0.329 0.000 0.464 24 E N 0.108 120.432 120.200 0.207 0.000 2.174 24 E HA 0.444 4.712 4.350 -0.341 -0.123 0.282 24 E C -0.554 175.905 176.600 -0.236 0.000 0.992 24 E CA -2.263 54.049 56.400 -0.147 0.000 0.803 24 E CB 2.320 31.874 29.700 -0.244 0.000 1.090 24 E HN 0.188 8.644 8.360 0.159 0.000 0.396 25 I N 8.408 128.799 120.570 -0.298 0.000 2.294 25 I HA 0.085 4.124 4.170 -0.218 0.000 0.295 25 I C -0.612 175.369 176.117 -0.228 0.000 1.098 25 I CA 0.236 61.384 61.300 -0.252 0.000 1.277 25 I CB -0.888 36.942 38.000 -0.284 0.000 1.434 25 I HN 1.032 9.018 8.210 -0.372 0.000 0.498 26 I N 3.513 123.972 120.570 -0.184 0.000 4.035 26 I HA 0.252 4.324 4.170 -0.162 0.000 0.321 26 I C -0.433 175.618 176.117 -0.110 0.000 1.289 26 I CA -0.304 60.905 61.300 -0.152 0.000 1.236 26 I CB 0.783 38.697 38.000 -0.144 0.000 1.076 26 I HN -0.031 8.071 8.210 -0.181 0.000 0.418 27 E N 1.369 121.512 120.200 -0.095 0.000 2.255 27 E HA 0.274 4.588 4.350 -0.060 0.000 0.256 27 E C -2.280 174.313 176.600 -0.012 0.000 0.887 27 E CA -1.271 55.092 56.400 -0.062 0.000 0.782 27 E CB 2.423 32.080 29.700 -0.072 0.000 1.214 27 E HN -0.585 7.710 8.360 -0.108 0.000 0.417 28 V N 4.016 123.933 119.914 0.005 0.000 2.364 28 V HA -0.024 4.249 4.120 0.255 0.000 0.272 28 V C -0.434 175.664 176.094 0.007 0.000 1.036 28 V CA -0.330 62.023 62.300 0.089 0.000 0.880 28 V CB 0.635 32.494 31.823 0.059 0.000 0.991 28 V HN 0.358 8.534 8.190 -0.023 0.000 0.460 29 R N 6.188 126.654 120.500 -0.057 0.000 2.788 29 R HA 0.080 4.366 4.340 -0.091 0.000 0.264 29 R C -0.876 175.323 176.300 -0.168 0.000 1.267 29 R CA -0.665 55.353 56.100 -0.137 0.000 1.213 29 R CB -0.950 29.236 30.300 -0.191 0.000 1.256 29 R HN 0.403 8.652 8.270 -0.036 0.000 0.556 30 S N -3.300 112.332 115.700 -0.113 0.000 2.541 30 S HA 0.105 4.515 4.470 -0.100 0.000 0.271 30 S C -0.286 174.278 174.600 -0.061 0.000 1.133 30 S CA -0.998 57.142 58.200 -0.100 0.000 0.876 30 S CB 1.201 64.323 63.200 -0.130 0.000 1.105 30 S HN -0.753 7.402 8.310 -0.055 0.122 0.470 31 A N 4.059 126.849 122.820 -0.050 0.000 2.178 31 A HA 0.100 4.401 4.320 -0.031 0.000 0.211 31 A C -0.891 176.666 177.584 -0.046 0.000 1.157 31 A CA 1.623 53.641 52.037 -0.032 0.000 0.780 31 A CB 0.270 19.267 19.000 -0.006 0.000 0.828 31 A HN 0.526 8.648 8.150 -0.047 0.000 0.476 32 D N -3.468 116.881 120.400 -0.085 0.000 3.093 32 D HA 0.056 4.584 4.640 -0.186 0.000 0.206 32 D C -1.413 174.713 176.300 -0.290 0.000 1.512 32 D CA 0.613 54.533 54.000 -0.132 0.000 1.420 32 D CB 3.079 43.923 40.800 0.074 0.000 1.166 32 D HN -0.560 7.714 8.370 -0.069 0.054 0.285 33 G N -1.392 107.371 108.800 -0.061 0.000 3.714 33 G HA2 0.045 4.077 3.960 0.119 0.000 0.259 33 G HA3 0.045 4.291 3.960 0.041 -0.261 0.259 33 G C -2.528 172.425 174.900 0.089 0.000 3.894 33 G CA 0.811 45.938 45.100 0.045 0.000 0.498 33 G HN -0.707 7.567 8.290 -0.026 0.000 0.258 34 S N 0.134 115.841 115.700 0.011 0.000 2.572 34 S HA 0.314 4.793 4.470 0.015 0.000 0.274 34 S C -2.555 171.820 174.600 -0.375 0.000 1.150 34 S CA -3.443 54.711 58.200 -0.077 0.000 0.944 34 S CB 2.434 65.596 63.200 -0.063 0.000 1.071 34 S HN -0.504 7.782 8.310 -0.040 0.000 0.479 35 P HA 0.170 4.008 4.420 -0.970 0.000 0.271 35 P C -1.606 175.526 177.300 -0.280 0.000 1.233 35 P CA -0.913 61.940 63.100 -0.413 0.000 0.789 35 P CB -0.265 31.442 31.700 0.011 0.000 0.951 36 P HA 0.076 4.298 4.420 -0.329 0.000 0.284 36 P C -1.905 175.008 177.300 -0.646 0.000 1.292 36 P CA -0.828 61.999 63.100 -0.455 0.000 0.800 36 P CB 1.658 32.973 31.700 -0.642 0.000 1.188 37 Y N -5.417 114.756 120.300 -0.212 0.000 2.545 37 Y HA 0.099 4.558 4.550 -0.151 0.000 0.348 37 Y C -0.940 174.836 175.900 -0.207 0.000 1.002 37 Y CA -0.488 57.508 58.100 -0.175 0.000 1.039 37 Y CB 4.013 42.387 38.460 -0.143 0.000 1.271 37 Y HN -0.330 7.835 8.280 -0.191 0.000 0.467 38 V N 1.537 121.440 119.914 -0.018 0.000 2.364 38 V HA 0.108 4.251 4.120 -0.142 -0.108 0.272 38 V C -1.680 174.322 176.094 -0.153 0.000 1.036 38 V CA 0.301 62.536 62.300 -0.109 0.000 0.880 38 V CB 0.089 31.848 31.823 -0.107 0.000 0.991 38 V HN 0.262 8.470 8.190 0.031 0.000 0.460 39 V N 8.166 127.924 119.914 -0.260 0.000 2.823 39 V HA 0.607 4.717 4.120 -0.280 -0.157 0.312 39 V C -2.115 173.657 176.094 -0.538 0.000 1.072 39 V CA -2.375 59.699 62.300 -0.377 0.000 0.937 39 V CB 5.073 36.630 31.823 -0.444 0.000 1.013 39 V HN 1.045 9.067 8.190 -0.279 0.000 0.430 40 R N 3.207 123.444 120.500 -0.439 0.000 2.494 40 R HA 0.483 4.640 4.340 -0.498 -0.116 0.305 40 R C -0.907 175.241 176.300 -0.253 0.000 0.959 40 R CA -1.537 54.336 56.100 -0.379 0.000 0.864 40 R CB 2.781 32.982 30.300 -0.165 0.000 1.159 40 R HN 0.660 8.739 8.270 -0.318 0.000 0.446 41 W N 4.163 125.531 121.300 0.114 0.000 2.433 41 W HA 0.213 5.091 4.660 0.172 -0.115 0.331 41 W C 0.429 177.038 176.519 0.151 0.000 1.110 41 W CA -0.781 56.651 57.345 0.144 0.000 1.450 41 W CB -1.450 28.087 29.460 0.128 0.000 1.348 41 W HN 1.007 8.926 8.180 -0.435 0.000 0.415 42 L N 4.127 125.585 121.223 0.392 0.000 2.071 42 L HA -0.131 4.347 4.340 0.231 0.000 0.201 42 L C 1.632 178.671 176.870 0.282 0.000 1.076 42 L CA 2.378 57.412 54.840 0.323 0.000 0.755 42 L CB 0.115 42.414 42.059 0.400 0.000 0.915 42 L HN 0.628 9.448 8.230 0.464 -0.312 0.445 43 V N -7.022 113.056 119.914 0.274 0.000 3.380 43 V HA -0.290 3.886 4.120 0.093 0.000 0.268 43 V C 0.561 176.702 176.094 0.077 0.000 1.168 43 V CA 2.296 64.649 62.300 0.089 0.000 1.156 43 V CB -0.278 31.459 31.823 -0.143 0.000 0.785 43 V HN -0.529 8.119 8.190 0.373 -0.235 0.487 44 N N 0.312 119.106 118.700 0.157 0.000 2.517 44 N HA 0.046 4.812 4.740 0.044 0.000 0.202 44 N C 0.169 175.771 175.510 0.153 0.000 1.042 44 N CA 1.246 54.367 53.050 0.118 0.000 0.952 44 N CB 1.705 40.252 38.487 0.099 0.000 1.211 44 N HN -0.337 8.110 8.380 0.252 0.085 0.458 45 G N 0.485 109.444 108.800 0.264 0.000 2.720 45 G HA2 -0.216 3.891 3.960 0.213 0.000 0.207 45 G HA3 -0.216 3.849 3.960 0.174 0.000 0.207 45 G C -1.870 173.246 174.900 0.360 0.000 1.068 45 G CA -0.048 45.196 45.100 0.241 0.000 1.077 45 G HN -0.214 8.189 8.290 0.380 0.116 0.597 46 H N -0.977 118.260 119.070 0.279 0.000 2.984 46 H HA 0.049 4.695 4.556 0.149 0.000 0.298 46 H C -2.807 172.596 175.328 0.125 0.000 1.378 46 H CA -0.191 56.008 56.048 0.252 0.000 1.241 46 H CB 2.688 32.663 29.762 0.355 0.000 1.894 46 H HN -0.021 8.502 8.280 0.405 0.000 0.511 47 E N 1.546 121.495 120.200 -0.418 0.000 2.221 47 E HA 0.688 4.937 4.350 -0.354 -0.111 0.268 47 E C -0.548 175.886 176.600 -0.277 0.000 0.933 47 E CA -0.908 55.281 56.400 -0.352 0.000 0.809 47 E CB 2.343 31.869 29.700 -0.290 0.000 1.190 47 E HN 0.155 7.917 8.360 -0.997 0.000 0.406 48 T N 1.609 116.012 114.554 -0.252 0.000 2.648 48 T HA 0.139 4.452 4.350 -0.061 0.000 0.300 48 T C -2.101 172.504 174.700 -0.158 0.000 1.751 48 T CA -0.453 61.584 62.100 -0.105 0.000 0.959 48 T CB 1.813 70.750 68.868 0.115 0.000 1.888 48 T HN 0.635 8.668 8.240 -0.346 0.000 0.480 49 T N 4.613 119.115 114.554 -0.086 0.000 2.786 49 T HA 0.646 5.036 4.350 -0.168 -0.141 0.283 49 T C -1.209 173.412 174.700 -0.133 0.000 0.992 49 T CA -0.073 61.944 62.100 -0.138 0.000 0.954 49 T CB 0.707 69.488 68.868 -0.144 0.000 0.934 49 T HN 0.006 8.236 8.240 -0.016 0.000 0.440 50 V N -0.417 119.398 119.914 -0.165 0.000 3.074 50 V HA 0.574 4.702 4.120 0.013 0.000 0.314 50 V C -2.599 173.371 176.094 -0.207 0.000 1.117 50 V CA -3.352 58.911 62.300 -0.061 0.000 1.014 50 V CB 3.411 35.324 31.823 0.149 0.000 1.057 50 V HN 0.277 8.364 8.190 -0.172 0.000 0.438 51 Y N 1.082 121.459 120.300 0.128 0.000 2.402 51 Y HA 0.341 4.952 4.550 0.102 0.000 0.332 51 Y C -2.011 173.971 175.900 0.137 0.000 0.960 51 Y CA -2.258 55.908 58.100 0.110 0.000 1.228 51 Y CB -0.513 37.990 38.460 0.072 0.000 1.120 51 Y HN 0.119 8.583 8.280 0.308 0.000 0.491 52 P HA 0.053 4.596 4.420 0.205 0.000 0.286 52 P C -1.457 175.954 177.300 0.186 0.000 1.293 52 P CA -0.479 62.751 63.100 0.216 0.000 0.770 52 P CB 1.160 32.978 31.700 0.198 0.000 1.206 53 G N -2.743 106.142 108.800 0.142 0.000 3.217 53 G HA2 0.132 4.159 3.960 0.112 0.000 0.213 53 G HA3 0.132 4.151 3.960 0.099 0.000 0.213 53 G C -1.659 173.298 174.900 0.095 0.000 1.294 53 G CA -1.872 43.295 45.100 0.111 0.000 0.987 53 G HN -0.076 8.294 8.290 0.133 0.000 0.584 54 S N -0.721 115.024 115.700 0.075 0.000 2.593 54 S HA -0.061 4.449 4.470 0.067 0.000 0.269 54 S C -0.299 174.341 174.600 0.067 0.000 1.334 54 S CA 0.736 58.974 58.200 0.065 0.000 1.015 54 S CB 0.847 64.077 63.200 0.050 0.000 0.912 54 S HN -0.093 8.257 8.310 0.068 0.000 0.541 55 D N -1.061 119.377 120.400 0.064 0.000 2.835 55 D HA -0.331 4.348 4.640 0.066 0.000 0.230 55 D C -1.748 174.600 176.300 0.080 0.000 1.130 55 D CA 1.178 55.220 54.000 0.070 0.000 0.738 55 D CB -0.997 39.843 40.800 0.066 0.000 1.090 55 D HN 0.342 8.748 8.370 0.060 0.000 0.433 56 A N -1.656 121.204 122.820 0.066 0.000 2.409 56 A HA 0.245 4.741 4.320 0.037 -0.153 0.267 56 A C -0.960 176.633 177.584 0.016 0.000 1.127 56 A CA -0.010 52.052 52.037 0.041 0.000 0.795 56 A CB 0.947 19.976 19.000 0.047 0.000 1.061 56 A HN -0.069 8.121 8.150 0.068 0.000 0.502 57 V N 2.399 122.297 119.914 -0.027 0.000 3.074 57 V HA 0.308 4.416 4.120 -0.021 0.000 0.314 57 V C -1.367 174.665 176.094 -0.105 0.000 1.117 57 V CA -2.512 59.755 62.300 -0.055 0.000 1.014 57 V CB 3.953 35.728 31.823 -0.080 0.000 1.057 57 V HN 0.395 8.425 8.190 -0.047 0.132 0.438 58 V N 3.208 123.072 119.914 -0.083 0.000 2.378 58 V HA 0.653 4.922 4.120 -0.096 -0.207 0.288 58 V C -0.113 175.954 176.094 -0.046 0.000 1.016 58 V CA -1.206 61.049 62.300 -0.074 0.000 0.840 58 V CB 1.134 32.924 31.823 -0.054 0.000 0.994 58 V HN 0.046 8.201 8.190 -0.058 0.000 0.431 59 V N 2.676 122.587 119.914 -0.006 0.000 3.234 59 V HA 0.560 4.690 4.120 0.018 0.000 0.317 59 V C -1.404 174.800 176.094 0.182 0.000 1.147 59 V CA -3.306 59.027 62.300 0.056 0.000 1.037 59 V CB 2.569 34.425 31.823 0.055 0.000 1.148 59 V HN 0.834 8.916 8.190 0.003 0.109 0.455 60 T N -5.095 109.574 114.554 0.193 0.000 2.768 60 T HA 0.350 4.914 4.350 0.358 0.000 0.268 60 T C 0.686 175.547 174.700 0.269 0.000 0.969 60 T CA -2.920 59.341 62.100 0.269 0.000 1.008 60 T CB 3.120 72.066 68.868 0.130 0.000 1.371 60 T HN -0.312 8.002 8.240 0.123 0.000 0.587 61 A N -0.155 122.817 122.820 0.253 0.000 1.903 61 A HA -0.333 4.079 4.320 0.154 0.000 0.219 61 A C 1.813 179.452 177.584 0.091 0.000 1.191 61 A CA 3.580 55.719 52.037 0.170 0.000 0.638 61 A CB -0.477 18.618 19.000 0.159 0.000 0.823 61 A HN 0.637 8.923 8.150 0.227 0.000 0.451 62 T N -4.734 109.858 114.554 0.064 0.000 2.857 62 T HA -0.350 4.013 4.350 0.022 0.000 0.266 62 T C 1.952 176.641 174.700 -0.018 0.000 1.048 62 T CA 2.974 65.088 62.100 0.023 0.000 1.139 62 T CB -0.289 68.593 68.868 0.022 0.000 0.874 62 T HN 0.114 8.399 8.240 0.074 0.000 0.455 63 E N -0.247 119.957 120.200 0.006 0.000 2.338 63 E HA -0.249 4.099 4.350 -0.003 0.000 0.197 63 E C 1.149 177.725 176.600 -0.039 0.000 1.007 63 E CA 1.864 58.274 56.400 0.017 0.000 0.849 63 E CB -1.158 28.592 29.700 0.084 0.000 0.774 63 E HN 0.491 8.873 8.360 0.035 0.000 0.506 64 H N -0.917 117.985 119.070 -0.279 0.000 2.384 64 H HA -0.132 4.250 4.556 -0.290 0.000 0.300 64 H C 1.103 176.236 175.328 -0.324 0.000 1.057 64 H CA 2.854 58.606 56.048 -0.494 0.000 1.370 64 H CB 0.281 29.170 29.762 -1.456 0.000 1.417 64 H HN -0.669 7.376 8.280 -0.068 0.194 0.527 65 A N -0.713 121.716 122.820 -0.652 0.000 1.829 65 A HA -0.382 3.287 4.320 -1.084 0.000 0.216 65 A C 1.856 179.188 177.584 -0.421 0.000 1.207 65 A CA 3.184 54.828 52.037 -0.655 0.000 0.622 65 A CB -0.655 18.169 19.000 -0.293 0.000 0.846 65 A HN -0.536 7.420 8.150 -0.324 0.000 0.447 66 E N -2.219 117.814 120.200 -0.278 0.000 2.047 66 E HA -0.373 3.869 4.350 -0.180 0.000 0.191 66 E C 2.041 178.489 176.600 -0.252 0.000 0.987 66 E CA 2.783 59.057 56.400 -0.210 0.000 0.799 66 E CB -0.573 29.040 29.700 -0.145 0.000 0.752 66 E HN 0.335 8.551 8.360 -0.240 0.000 0.449 67 A N -1.057 121.556 122.820 -0.345 0.000 1.969 67 A HA -0.292 3.823 4.320 -0.342 0.000 0.218 67 A C 1.946 179.150 177.584 -0.632 0.000 1.169 67 A CA 2.914 54.633 52.037 -0.531 0.000 0.635 67 A CB -0.814 17.732 19.000 -0.757 0.000 0.810 67 A HN 0.159 8.115 8.150 -0.324 0.000 0.445 68 E N -1.277 118.643 120.200 -0.466 0.000 2.158 68 E HA -0.279 4.106 4.350 0.058 0.000 0.191 68 E C 2.301 178.865 176.600 -0.060 0.000 0.982 68 E CA 2.397 58.730 56.400 -0.112 0.000 0.823 68 E CB -0.006 29.720 29.700 0.043 0.000 0.766 68 E HN -0.013 7.952 8.360 -0.459 0.120 0.468 69 K N -0.349 119.967 120.400 -0.140 0.000 1.987 69 K HA -0.316 4.159 4.320 -0.072 -0.198 0.216 69 K C 2.703 179.245 176.600 -0.097 0.000 1.051 69 K CA 3.452 59.677 56.287 -0.103 0.000 0.942 69 K CB -0.176 32.256 32.500 -0.115 0.000 0.722 69 K HN -0.584 7.535 8.250 -0.218 0.000 0.444 70 R N -2.592 117.847 120.500 -0.103 0.000 2.066 70 R HA -0.318 3.984 4.340 -0.063 0.000 0.232 70 R C 2.507 178.783 176.300 -0.040 0.000 1.131 70 R CA 3.209 59.267 56.100 -0.071 0.000 0.955 70 R CB -0.114 30.145 30.300 -0.067 0.000 0.851 70 R HN -0.601 7.589 8.270 -0.132 0.000 0.432 71 A N -2.646 120.160 122.820 -0.023 0.000 2.119 71 A HA 0.018 4.385 4.320 0.078 0.000 0.216 71 A C 1.120 178.759 177.584 0.093 0.000 1.152 71 A CA 1.895 53.984 52.037 0.086 0.000 0.708 71 A CB -0.473 18.678 19.000 0.252 0.000 0.805 71 A HN 0.265 8.257 8.150 -0.085 0.107 0.460 72 A N -0.413 122.411 122.820 0.007 0.000 1.930 72 A HA -0.100 4.165 4.320 -0.091 0.000 0.215 72 A C 1.559 178.902 177.584 -0.401 0.000 1.176 72 A CA 2.502 54.403 52.037 -0.226 0.000 0.632 72 A CB -0.423 18.404 19.000 -0.290 0.000 0.819 72 A HN 0.123 8.145 8.150 -0.004 0.125 0.445 73 A N -2.027 120.655 122.820 -0.230 0.000 2.024 73 A HA -0.325 3.846 4.320 -0.249 0.000 0.220 73 A C 1.874 179.476 177.584 0.030 0.000 1.164 73 A CA 2.981 54.934 52.037 -0.140 0.000 0.643 73 A CB -0.745 18.212 19.000 -0.071 0.000 0.806 73 A HN -0.352 7.695 8.150 -0.172 0.000 0.451 74 R N -2.435 118.076 120.500 0.020 0.000 2.055 74 R HA -0.245 4.132 4.340 0.062 0.000 0.228 74 R C 2.968 179.320 176.300 0.086 0.000 1.143 74 R CA 2.215 58.352 56.100 0.062 0.000 0.945 74 R CB -0.396 29.943 30.300 0.065 0.000 0.841 74 R HN -0.548 7.597 8.270 -0.007 0.121 0.429 75 A N -0.472 122.403 122.820 0.092 0.000 1.841 75 A HA -0.172 4.261 4.320 0.188 0.000 0.216 75 A C 1.357 179.049 177.584 0.180 0.000 1.199 75 A CA 2.580 54.725 52.037 0.180 0.000 0.621 75 A CB -0.364 18.828 19.000 0.321 0.000 0.835 75 A HN 0.409 8.488 8.150 0.077 0.117 0.445 76 G N -5.371 103.429 108.800 -0.001 0.000 3.332 76 G HA2 -0.045 4.112 3.960 0.328 0.000 0.242 76 G HA3 -0.045 3.820 3.960 -0.158 0.000 0.242 76 G C -0.514 174.375 174.900 -0.018 0.000 1.276 76 G CA -0.498 44.635 45.100 0.054 0.000 0.988 76 G HN -0.337 7.678 8.290 -0.292 0.100 0.517 77 H N -1.578 117.468 119.070 -0.040 0.000 2.512 77 H HA -0.016 4.500 4.556 -0.066 0.000 0.279 77 H C -0.742 174.599 175.328 0.021 0.000 0.999 77 H CA 0.844 56.872 56.048 -0.033 0.000 1.283 77 H CB 0.665 30.405 29.762 -0.035 0.000 1.421 77 H HN -0.806 7.444 8.280 0.158 0.124 0.554 78 A N -3.708 119.238 122.820 0.210 0.000 2.529 78 A HA 0.294 4.706 4.320 0.153 0.000 0.296 78 A C -1.913 175.785 177.584 0.190 0.000 1.205 78 A CA -0.364 51.775 52.037 0.171 0.000 0.671 78 A CB 1.676 20.758 19.000 0.136 0.000 1.301 78 A HN -0.782 7.460 8.150 0.208 0.032 0.450 79 A N -4.482 118.444 122.820 0.176 0.000 2.979 79 A HA -0.191 4.235 4.320 0.176 0.000 0.260 79 A C -0.627 177.155 177.584 0.330 0.000 1.282 79 A CA 1.313 53.496 52.037 0.244 0.000 0.971 79 A CB -1.742 17.429 19.000 0.286 0.000 1.124 79 A HN 0.361 8.593 8.150 0.136 0.000 0.826 80 T N 0.000 114.699 114.554 0.242 0.000 3.816 80 T HA 0.000 4.488 4.350 0.230 0.000 0.228 80 T CA 0.000 62.233 62.100 0.222 0.000 1.349 80 T CB 0.000 69.000 68.868 0.220 0.000 0.612 80 T HN 0.000 8.282 8.240 0.201 0.079 0.658