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 2aj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEKTVYRVD GLSCTNCAAK FERNVKEIEG VTEAIVNFGA SKITVTGEAS DATA SEQUENCE IQQVEQAGAF EHLKIIPEKE A 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 4.481 4.480 0.001 0.000 0.000 1 M C 0.000 176.301 176.300 0.002 0.000 0.000 1 M CA 0.000 55.301 55.300 0.002 0.000 0.000 1 M CB 0.000 32.600 32.600 0.000 0.000 0.000 2 A N -1.264 121.558 122.820 0.003 0.000 1.778 2 A HA -0.021 4.302 4.320 0.005 0.000 0.236 2 A C -1.447 176.140 177.584 0.005 0.000 2.310 2 A CA 0.279 52.318 52.037 0.004 0.000 2.051 2 A CB 0.112 19.113 19.000 0.003 0.000 0.492 2 A HN -0.323 7.829 8.150 0.004 0.000 0.946 3 E N 2.029 122.235 120.200 0.010 0.000 1.774 3 E HA 0.098 4.452 4.350 0.007 0.000 0.265 3 E C -0.814 175.798 176.600 0.020 0.000 1.207 3 E CA -1.592 54.816 56.400 0.014 0.000 1.054 3 E CB -1.589 28.124 29.700 0.022 0.000 1.074 3 E HN 0.275 8.641 8.360 0.010 0.000 0.433 4 K N 3.515 123.922 120.400 0.011 0.000 2.174 4 K HA 0.528 5.045 4.320 0.031 -0.178 0.275 4 K C -0.048 176.548 176.600 -0.006 0.000 1.015 4 K CA -0.752 55.544 56.287 0.014 0.000 0.933 4 K CB 1.646 34.151 32.500 0.009 0.000 1.025 4 K HN 0.233 8.445 8.250 0.003 0.041 0.463 5 T N 2.962 117.516 114.554 0.000 0.000 2.889 5 T HA 0.250 4.515 4.350 -0.140 0.000 0.315 5 T C -2.687 171.970 174.700 -0.071 0.000 1.291 5 T CA -0.838 61.194 62.100 -0.114 0.000 1.028 5 T CB 3.488 72.218 68.868 -0.231 0.000 1.235 5 T HN 0.869 9.139 8.240 0.050 0.000 0.491 6 V N 3.603 123.412 119.914 -0.175 0.000 2.656 6 V HA 0.741 5.130 4.120 0.184 -0.158 0.307 6 V C -2.498 173.530 176.094 -0.109 0.000 1.051 6 V CA -2.704 59.587 62.300 -0.015 0.000 0.893 6 V CB 2.577 34.423 31.823 0.038 0.000 0.999 6 V HN 0.277 8.313 8.190 -0.258 0.000 0.426 7 Y N 5.498 125.837 120.300 0.064 0.000 2.524 7 Y HA 0.306 4.961 4.550 0.043 -0.079 0.344 7 Y C -1.287 174.651 175.900 0.064 0.000 1.012 7 Y CA -1.784 56.352 58.100 0.060 0.000 1.068 7 Y CB 3.563 42.066 38.460 0.072 0.000 1.249 7 Y HN 0.783 9.249 8.280 0.485 0.105 0.468 8 R N 0.246 120.861 120.500 0.192 0.000 2.410 8 R HA 0.316 4.841 4.340 0.101 -0.125 0.288 8 R C -1.634 174.710 176.300 0.074 0.000 1.051 8 R CA -0.146 56.017 56.100 0.105 0.000 1.021 8 R CB 1.720 32.052 30.300 0.054 0.000 1.032 8 R HN 0.873 9.259 8.270 0.193 0.000 0.481 9 V N 1.147 121.061 119.914 -0.000 0.000 2.769 9 V HA 0.677 4.919 4.120 -0.084 -0.172 0.312 9 V C -2.391 173.589 176.094 -0.189 0.000 1.061 9 V CA -2.416 59.813 62.300 -0.120 0.000 0.931 9 V CB 3.274 34.961 31.823 -0.227 0.000 1.010 9 V HN 0.004 8.189 8.190 -0.007 0.000 0.433 10 D N 4.118 124.397 120.400 -0.203 0.000 2.753 10 D HA 0.346 4.866 4.640 -0.200 0.000 0.224 10 D C -0.486 175.700 176.300 -0.190 0.000 1.213 10 D CA -1.180 52.713 54.000 -0.179 0.000 0.833 10 D CB 3.340 44.079 40.800 -0.102 0.000 1.607 10 D HN -0.135 8.120 8.370 -0.191 0.000 0.463 11 G N 3.285 111.981 108.800 -0.173 0.000 3.151 11 G HA2 -0.316 3.580 3.960 -0.106 0.000 0.197 11 G HA3 -0.316 3.555 3.960 -0.148 0.000 0.197 11 G C -1.097 173.710 174.900 -0.155 0.000 1.682 11 G CA 0.229 45.242 45.100 -0.146 0.000 1.205 11 G HN 0.387 8.587 8.290 -0.151 0.000 0.510 12 L N -1.001 120.087 121.223 -0.224 0.000 2.482 12 L HA 0.372 4.639 4.340 -0.121 0.000 0.242 12 L C -0.463 176.317 176.870 -0.150 0.000 1.210 12 L CA -0.870 53.861 54.840 -0.183 0.000 0.819 12 L CB 0.211 42.138 42.059 -0.219 0.000 1.203 12 L HN -0.602 7.442 8.230 -0.309 0.000 0.495 13 S N -0.155 115.497 115.700 -0.080 0.000 2.835 13 S HA 0.072 4.514 4.470 -0.046 0.000 0.140 13 S C -1.152 173.453 174.600 0.009 0.000 1.131 13 S CA 0.335 58.512 58.200 -0.039 0.000 1.110 13 S CB -0.328 62.850 63.200 -0.037 0.000 1.683 13 S HN 0.054 8.332 8.310 -0.053 0.000 0.473 14 C N 3.769 123.099 119.300 0.051 0.000 2.716 14 C HA 0.225 4.716 4.460 0.051 0.000 0.366 14 C C 0.606 175.667 174.990 0.118 0.000 1.073 14 C CA -0.678 58.384 59.018 0.072 0.000 1.260 14 C CB 2.949 30.728 27.740 0.064 0.000 1.755 14 C HN -0.161 8.109 8.230 0.067 0.000 0.475 15 T N 8.934 123.543 114.554 0.091 0.000 2.699 15 T HA -0.455 3.964 4.350 0.115 0.000 0.268 15 T C 1.444 176.196 174.700 0.087 0.000 1.036 15 T CA 4.022 66.176 62.100 0.091 0.000 1.147 15 T CB -0.090 68.813 68.868 0.058 0.000 0.862 15 T HN 0.543 8.823 8.240 0.066 0.000 0.446 16 N N 2.001 120.741 118.700 0.066 0.000 2.104 16 N HA -0.223 4.535 4.740 0.031 0.000 0.190 16 N C 2.249 177.803 175.510 0.074 0.000 1.024 16 N CA 2.964 56.041 53.050 0.045 0.000 0.853 16 N CB -0.887 37.611 38.487 0.018 0.000 1.008 16 N HN -0.261 8.152 8.380 0.056 0.000 0.424 17 C N 0.276 119.660 119.300 0.141 0.000 2.446 17 C HA -0.340 4.242 4.460 0.202 0.000 0.277 17 C C 1.458 176.663 174.990 0.359 0.000 1.275 17 C CA 4.274 63.459 59.018 0.278 0.000 1.727 17 C CB -0.389 27.566 27.740 0.358 0.000 2.010 17 C HN -0.696 7.521 8.230 0.132 0.092 0.486 18 A N -0.022 122.982 122.820 0.306 0.000 1.873 18 A HA -0.444 3.739 4.320 -0.228 0.000 0.218 18 A C 1.263 178.852 177.584 0.008 0.000 1.193 18 A CA 3.411 55.503 52.037 0.091 0.000 0.629 18 A CB -1.026 18.062 19.000 0.146 0.000 0.826 18 A HN 0.296 8.552 8.150 0.286 0.066 0.447 19 A N -1.655 121.197 122.820 0.054 0.000 1.858 19 A HA -0.363 3.958 4.320 0.003 0.000 0.216 19 A C 1.799 179.405 177.584 0.037 0.000 1.190 19 A CA 2.888 54.940 52.037 0.025 0.000 0.617 19 A CB -0.767 18.244 19.000 0.020 0.000 0.827 19 A HN 0.310 8.331 8.150 0.080 0.178 0.443 20 K N -0.974 119.464 120.400 0.063 0.000 2.113 20 K HA -0.343 3.978 4.320 0.002 0.000 0.208 20 K C 2.110 178.836 176.600 0.210 0.000 1.047 20 K CA 3.253 59.574 56.287 0.057 0.000 0.928 20 K CB -0.129 32.312 32.500 -0.098 0.000 0.716 20 K HN -0.014 8.275 8.250 0.064 0.000 0.446 21 F N 0.576 120.589 119.950 0.104 0.000 2.060 21 F HA -0.402 4.274 4.527 0.247 0.000 0.295 21 F C 1.150 176.887 175.800 -0.105 0.000 1.120 21 F CA 3.910 61.932 58.000 0.037 0.000 1.205 21 F CB 0.176 39.032 39.000 -0.240 0.000 0.986 21 F HN 0.250 8.575 8.300 0.379 0.203 0.470 22 E N -0.968 119.189 120.200 -0.073 0.000 2.085 22 E HA -0.596 3.640 4.350 -0.189 0.000 0.194 22 E C 2.158 178.691 176.600 -0.112 0.000 0.994 22 E CA 3.405 59.726 56.400 -0.131 0.000 0.801 22 E CB -0.678 28.968 29.700 -0.090 0.000 0.743 22 E HN 0.518 8.854 8.360 -0.041 0.000 0.453 23 R N -0.166 120.297 120.500 -0.061 0.000 2.070 23 R HA -0.414 3.895 4.340 -0.051 0.000 0.233 23 R C 2.263 178.522 176.300 -0.069 0.000 1.137 23 R CA 3.560 59.630 56.100 -0.050 0.000 0.945 23 R CB -0.124 30.161 30.300 -0.025 0.000 0.845 23 R HN 0.089 8.339 8.270 -0.031 0.001 0.430 24 N N -0.990 117.670 118.700 -0.066 0.000 2.037 24 N HA -0.329 4.388 4.740 -0.038 0.000 0.196 24 N C 1.881 177.292 175.510 -0.166 0.000 1.034 24 N CA 3.060 56.060 53.050 -0.084 0.000 0.861 24 N CB -0.496 37.966 38.487 -0.042 0.000 1.039 24 N HN 0.082 8.333 8.380 -0.023 0.115 0.427 25 V N -1.098 118.651 119.914 -0.275 0.000 2.255 25 V HA -0.452 3.519 4.120 -0.248 0.000 0.247 25 V C 2.124 178.136 176.094 -0.137 0.000 1.051 25 V CA 3.972 66.123 62.300 -0.248 0.000 1.018 25 V CB -0.388 31.253 31.823 -0.304 0.000 0.641 25 V HN 0.244 8.227 8.190 -0.345 0.000 0.445 26 K N -0.515 119.820 120.400 -0.108 0.000 2.113 26 K HA -0.349 3.935 4.320 -0.060 0.000 0.208 26 K C 1.785 178.352 176.600 -0.055 0.000 1.047 26 K CA 3.430 59.676 56.287 -0.068 0.000 0.928 26 K CB -0.164 32.303 32.500 -0.055 0.000 0.716 26 K HN 0.112 8.180 8.250 -0.121 0.110 0.446 27 E N -4.331 115.835 120.200 -0.057 0.000 2.516 27 E HA -0.195 4.135 4.350 -0.034 0.000 0.199 27 E C 0.478 177.053 176.600 -0.042 0.000 1.069 27 E CA 0.379 56.754 56.400 -0.042 0.000 0.876 27 E CB 0.078 29.758 29.700 -0.034 0.000 0.843 27 E HN -0.334 7.976 8.360 -0.068 0.009 0.530 28 I N -0.513 120.024 120.570 -0.055 0.000 2.474 28 I HA -0.108 4.038 4.170 -0.039 0.000 0.287 28 I C 1.012 177.107 176.117 -0.036 0.000 1.048 28 I CA 0.152 61.424 61.300 -0.048 0.000 1.383 28 I CB 0.503 38.465 38.000 -0.064 0.000 1.412 28 I HN -0.122 7.849 8.210 -0.070 0.198 0.531 29 E N 6.294 126.479 120.200 -0.026 0.000 2.299 29 E HA -0.138 4.200 4.350 -0.019 0.000 0.193 29 E C 1.028 177.618 176.600 -0.016 0.000 0.998 29 E CA 1.882 58.270 56.400 -0.019 0.000 0.851 29 E CB 0.095 29.786 29.700 -0.015 0.000 0.795 29 E HN 0.585 8.930 8.360 -0.024 0.000 0.492 30 G N -2.343 106.446 108.800 -0.018 0.000 2.511 30 G HA2 -0.054 3.902 3.960 -0.008 0.000 0.217 30 G HA3 -0.054 3.899 3.960 -0.012 0.000 0.217 30 G C -0.978 173.916 174.900 -0.010 0.000 1.133 30 G CA -0.190 44.903 45.100 -0.012 0.000 0.792 30 G HN 0.068 8.303 8.290 -0.022 0.042 0.539 31 V N -1.620 118.284 119.914 -0.017 0.000 2.863 31 V HA -0.034 4.084 4.120 -0.003 0.000 0.307 31 V C -1.440 174.647 176.094 -0.013 0.000 1.061 31 V CA -0.327 61.964 62.300 -0.014 0.000 1.024 31 V CB 1.628 33.435 31.823 -0.027 0.000 1.049 31 V HN -0.971 7.167 8.190 -0.025 0.036 0.471 32 T N 6.516 121.066 114.554 -0.007 0.000 3.111 32 T HA 0.156 4.500 4.350 -0.009 0.000 0.236 32 T C 0.410 175.105 174.700 -0.008 0.000 0.984 32 T CA 2.001 64.097 62.100 -0.006 0.000 1.195 32 T CB 1.438 70.305 68.868 -0.001 0.000 0.929 32 T HN 0.827 8.950 8.240 -0.001 0.116 0.431 33 E N -0.068 120.130 120.200 -0.004 0.000 2.359 33 E HA 0.262 4.605 4.350 -0.011 0.000 0.266 33 E C -2.672 173.926 176.600 -0.003 0.000 0.920 33 E CA -1.451 54.946 56.400 -0.005 0.000 0.788 33 E CB 3.851 33.552 29.700 0.002 0.000 1.279 33 E HN 0.085 8.324 8.360 0.002 0.122 0.438 34 A N -0.148 122.667 122.820 -0.008 0.000 2.547 34 A HA 0.583 5.028 4.320 0.020 -0.113 0.297 34 A C -2.042 175.542 177.584 -0.000 0.000 1.056 34 A CA -0.682 51.353 52.037 -0.003 0.000 0.688 34 A CB 3.273 22.250 19.000 -0.038 0.000 1.282 34 A HN 0.302 8.445 8.150 -0.012 0.000 0.400 35 I N 2.158 122.743 120.570 0.025 0.000 2.476 35 I HA 0.302 4.478 4.170 0.011 0.000 0.281 35 I C -1.336 174.815 176.117 0.056 0.000 1.040 35 I CA -0.432 60.886 61.300 0.030 0.000 1.094 35 I CB 2.994 41.016 38.000 0.037 0.000 1.219 35 I HN 0.830 8.945 8.210 0.047 0.123 0.450 36 V N 4.750 124.678 119.914 0.023 0.000 2.333 36 V HA 0.330 4.540 4.120 0.150 0.000 0.274 36 V C -1.007 175.158 176.094 0.118 0.000 1.028 36 V CA -1.303 61.018 62.300 0.036 0.000 0.851 36 V CB 0.692 32.365 31.823 -0.249 0.000 1.000 36 V HN 0.360 8.541 8.190 -0.015 0.000 0.456 37 N N 9.652 128.495 118.700 0.238 0.000 3.234 37 N HA 0.210 5.053 4.740 0.171 0.000 0.272 37 N C -1.449 174.264 175.510 0.339 0.000 1.254 37 N CA -0.762 52.421 53.050 0.221 0.000 1.087 37 N CB -0.179 38.395 38.487 0.144 0.000 1.356 37 N HN 0.636 9.084 8.380 0.284 0.102 0.511 38 F N 1.508 121.478 119.950 0.034 0.000 2.406 38 F HA -0.051 4.465 4.527 -0.019 0.000 0.327 38 F C 0.812 176.612 175.800 -0.000 0.000 1.153 38 F CA 0.556 58.556 58.000 0.000 0.000 1.218 38 F CB 0.546 39.540 39.000 -0.010 0.000 1.215 38 F HN -0.615 7.916 8.300 0.451 0.040 0.570 39 G N 1.545 110.339 108.800 -0.009 0.000 3.426 39 G HA2 -0.099 3.850 3.960 -0.018 0.000 0.196 39 G HA3 -0.099 3.876 3.960 0.026 0.000 0.196 39 G C -1.885 172.980 174.900 -0.060 0.000 1.763 39 G CA -0.107 44.985 45.100 -0.014 0.000 1.210 39 G HN 0.421 8.598 8.290 -0.188 0.000 0.472 40 A N 0.007 122.801 122.820 -0.044 0.000 3.346 40 A HA 0.307 4.578 4.320 -0.082 0.000 0.222 40 A C -2.160 175.409 177.584 -0.024 0.000 1.138 40 A CA 0.385 52.392 52.037 -0.049 0.000 1.074 40 A CB 0.395 19.377 19.000 -0.030 0.000 1.347 40 A HN 0.269 8.413 8.150 -0.010 0.000 0.751 41 S N 0.001 115.687 115.700 -0.023 0.000 4.390 41 S HA 0.087 4.566 4.470 0.014 0.000 0.188 41 S C -1.439 173.185 174.600 0.039 0.000 1.268 41 S CA 0.134 58.346 58.200 0.021 0.000 1.105 41 S CB 1.337 64.568 63.200 0.052 0.000 2.050 41 S HN -0.353 7.918 8.310 -0.065 0.000 0.689 42 K N -1.259 119.209 120.400 0.114 0.000 2.578 42 K HA 0.495 4.987 4.320 0.151 -0.082 0.287 42 K C -2.870 173.889 176.600 0.265 0.000 1.010 42 K CA -0.465 55.919 56.287 0.162 0.000 0.889 42 K CB 4.122 36.695 32.500 0.120 0.000 1.514 42 K HN 0.410 8.747 8.250 0.144 0.000 0.424 43 I N 1.721 122.467 120.570 0.293 0.000 2.468 43 I HA 0.528 4.998 4.170 0.289 -0.126 0.284 43 I C -2.319 173.967 176.117 0.282 0.000 1.038 43 I CA -2.432 59.063 61.300 0.324 0.000 1.083 43 I CB 2.595 40.867 38.000 0.454 0.000 1.223 43 I HN 0.949 9.221 8.210 0.280 0.106 0.443 44 T N 11.558 126.227 114.554 0.192 0.000 2.806 44 T HA 0.446 5.080 4.350 0.189 -0.170 0.290 44 T C -0.532 174.252 174.700 0.141 0.000 0.966 44 T CA 0.438 62.633 62.100 0.159 0.000 1.060 44 T CB 0.816 69.741 68.868 0.095 0.000 0.927 44 T HN 0.882 9.110 8.240 0.159 0.107 0.485 45 V N 7.596 127.610 119.914 0.168 0.000 2.715 45 V HA 0.286 4.444 4.120 0.064 0.000 0.310 45 V C -1.670 174.475 176.094 0.086 0.000 1.054 45 V CA -1.059 61.311 62.300 0.118 0.000 0.928 45 V CB 3.364 35.291 31.823 0.173 0.000 1.007 45 V HN 1.120 9.431 8.190 0.201 0.000 0.437 46 T N 6.031 120.614 114.554 0.048 0.000 2.991 46 T HA 0.602 5.165 4.350 0.039 -0.190 0.303 46 T C -0.894 173.819 174.700 0.022 0.000 1.015 46 T CA -0.867 61.253 62.100 0.034 0.000 1.007 46 T CB 2.329 71.211 68.868 0.024 0.000 1.034 46 T HN 0.793 9.052 8.240 0.032 0.000 0.446 47 G N 5.863 114.675 108.800 0.021 0.000 2.070 47 G HA2 0.027 3.992 3.960 0.009 0.000 0.076 47 G HA3 0.027 4.080 3.960 0.008 -0.088 0.076 47 G C -2.920 171.989 174.900 0.014 0.000 0.735 47 G CA 1.583 46.691 45.100 0.012 0.000 1.158 47 G HN 0.507 8.813 8.290 0.027 0.000 0.393 48 E N 2.101 122.310 120.200 0.014 0.000 4.071 48 E HA 0.227 4.590 4.350 0.022 0.000 0.230 48 E C -2.386 174.225 176.600 0.018 0.000 1.138 48 E CA -0.422 55.988 56.400 0.017 0.000 1.388 48 E CB 1.294 31.001 29.700 0.010 0.000 1.220 48 E HN -0.164 8.203 8.360 0.011 0.000 0.404 49 A N -0.584 122.252 122.820 0.027 0.000 2.532 49 A HA 0.359 4.690 4.320 0.018 0.000 0.290 49 A C -1.978 175.642 177.584 0.059 0.000 1.143 49 A CA -0.765 51.287 52.037 0.024 0.000 0.728 49 A CB 2.592 21.592 19.000 -0.001 0.000 1.317 49 A HN -0.047 8.126 8.150 0.037 0.000 0.414 50 S N -2.805 112.921 115.700 0.044 0.000 2.634 50 S HA 0.438 5.036 4.470 0.214 0.000 0.296 50 S C 0.687 175.241 174.600 -0.077 0.000 1.104 50 S CA -1.547 56.700 58.200 0.080 0.000 0.920 50 S CB 2.838 66.088 63.200 0.083 0.000 1.111 50 S HN -0.060 8.256 8.310 0.009 0.000 0.493 51 I N 4.648 125.023 120.570 -0.325 0.000 2.248 51 I HA -0.471 3.426 4.170 -0.455 0.000 0.248 51 I C 0.655 176.630 176.117 -0.237 0.000 1.107 51 I CA 2.390 63.365 61.300 -0.542 0.000 1.373 51 I CB 0.408 37.722 38.000 -1.144 0.000 1.055 51 I HN 0.284 8.293 8.210 -0.336 0.000 0.418 52 Q N -1.629 118.089 119.800 -0.137 0.000 2.165 52 Q HA -0.500 4.005 4.340 -0.061 -0.202 0.215 52 Q C 2.703 178.665 176.000 -0.063 0.000 1.010 52 Q CA 3.344 59.105 55.803 -0.070 0.000 0.896 52 Q CB -1.139 27.579 28.738 -0.033 0.000 0.956 52 Q HN 0.385 8.570 8.270 -0.118 0.014 0.413 53 Q N -1.850 117.907 119.800 -0.071 0.000 2.079 53 Q HA -0.213 4.099 4.340 -0.046 0.000 0.200 53 Q C 2.860 178.802 176.000 -0.096 0.000 0.974 53 Q CA 2.875 58.638 55.803 -0.068 0.000 0.840 53 Q CB 0.100 28.799 28.738 -0.064 0.000 0.898 53 Q HN -0.629 7.580 8.270 -0.076 0.015 0.430 54 V N 0.927 120.752 119.914 -0.148 0.000 2.295 54 V HA -0.626 3.273 4.120 -0.370 0.000 0.246 54 V C 1.784 177.859 176.094 -0.031 0.000 1.049 54 V CA 4.588 66.746 62.300 -0.237 0.000 1.024 54 V CB -0.310 31.351 31.823 -0.269 0.000 0.648 54 V HN 0.107 8.108 8.190 -0.147 0.100 0.447 55 E N -0.478 119.732 120.200 0.017 0.000 2.049 55 E HA -0.569 3.856 4.350 0.126 0.000 0.198 55 E C 2.053 178.677 176.600 0.041 0.000 1.007 55 E CA 3.331 59.762 56.400 0.052 0.000 0.809 55 E CB -0.165 29.521 29.700 -0.022 0.000 0.749 55 E HN 0.227 8.432 8.360 -0.064 0.117 0.450 56 Q N -1.285 118.519 119.800 0.007 0.000 2.045 56 Q HA -0.330 4.016 4.340 0.011 0.000 0.206 56 Q C 2.705 178.733 176.000 0.046 0.000 0.991 56 Q CA 2.900 58.711 55.803 0.014 0.000 0.851 56 Q CB 0.004 28.742 28.738 -0.001 0.000 0.911 56 Q HN -0.201 7.952 8.270 -0.017 0.107 0.418 57 A N -1.130 121.714 122.820 0.040 0.000 1.927 57 A HA -0.297 4.101 4.320 0.129 0.000 0.220 57 A C 2.221 179.896 177.584 0.152 0.000 1.185 57 A CA 2.820 54.916 52.037 0.098 0.000 0.639 57 A CB -0.815 18.165 19.000 -0.033 0.000 0.820 57 A HN 0.294 8.439 8.150 -0.008 0.000 0.451 58 G N -4.192 104.702 108.800 0.157 0.000 2.776 58 G HA2 -0.251 3.263 3.960 -0.743 0.000 0.209 58 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.209 58 G C 0.462 175.216 174.900 -0.242 0.000 1.145 58 G CA 0.276 45.273 45.100 -0.172 0.000 0.791 58 G HN 0.151 8.373 8.290 0.223 0.202 0.530 59 A N 3.059 125.877 122.820 -0.002 0.000 2.084 59 A HA -0.274 4.134 4.320 0.146 0.000 0.221 59 A C 1.491 179.242 177.584 0.279 0.000 1.161 59 A CA 2.409 54.524 52.037 0.130 0.000 0.653 59 A CB -0.676 18.384 19.000 0.100 0.000 0.802 59 A HN 0.060 8.040 8.150 0.041 0.195 0.457 60 F N -3.760 116.301 119.950 0.186 0.000 2.192 60 F HA -0.313 4.284 4.527 0.117 0.000 0.301 60 F C 1.357 177.175 175.800 0.031 0.000 1.079 60 F CA 2.372 60.444 58.000 0.120 0.000 1.303 60 F CB -0.659 38.405 39.000 0.107 0.000 1.024 60 F HN -0.446 7.931 8.300 0.185 0.034 0.494 61 E N -4.079 116.141 120.200 0.033 0.000 2.601 61 E HA 0.031 4.278 4.350 -0.171 0.000 0.219 61 E C -1.334 175.157 176.600 -0.181 0.000 0.964 61 E CA -0.235 56.101 56.400 -0.106 0.000 1.050 61 E CB 2.754 32.438 29.700 -0.026 0.000 1.068 61 E HN -0.338 7.701 8.360 -0.329 0.124 0.496 62 H N -3.396 115.606 119.070 -0.113 0.000 2.882 62 H HA -0.327 4.181 4.556 -0.081 0.000 0.314 62 H C -1.005 174.245 175.328 -0.130 0.000 1.270 62 H CA -0.146 55.847 56.048 -0.092 0.000 1.165 62 H CB -3.103 26.631 29.762 -0.046 0.000 1.436 62 H HN 0.146 8.285 8.280 0.095 0.198 0.431 63 L N -2.116 119.045 121.223 -0.103 0.000 2.467 63 L HA -0.108 4.134 4.340 -0.163 0.000 0.270 63 L C 0.965 177.779 176.870 -0.093 0.000 1.205 63 L CA -0.371 54.369 54.840 -0.168 0.000 0.828 63 L CB -0.126 41.735 42.059 -0.330 0.000 1.101 63 L HN -0.756 7.377 8.230 -0.162 0.000 0.479 64 K N 0.399 120.743 120.400 -0.093 0.000 2.235 64 K HA 0.324 4.621 4.320 -0.039 0.000 0.266 64 K C -1.286 175.280 176.600 -0.057 0.000 0.980 64 K CA -1.134 55.120 56.287 -0.055 0.000 0.849 64 K CB 1.022 33.499 32.500 -0.039 0.000 1.098 64 K HN -0.132 8.041 8.250 -0.129 0.000 0.445 65 I N 3.162 123.718 120.570 -0.023 0.000 2.418 65 I HA 0.580 4.920 4.170 0.006 -0.166 0.287 65 I C -0.346 175.803 176.117 0.053 0.000 1.008 65 I CA -1.402 59.904 61.300 0.010 0.000 1.104 65 I CB 1.484 39.491 38.000 0.012 0.000 1.264 65 I HN 0.298 8.497 8.210 -0.018 0.000 0.438 66 I N 7.235 127.859 120.570 0.089 0.000 2.377 66 I HA 0.456 4.685 4.170 0.099 0.000 0.293 66 I C -1.799 174.436 176.117 0.197 0.000 0.987 66 I CA -3.391 57.974 61.300 0.109 0.000 1.185 66 I CB 2.177 40.212 38.000 0.058 0.000 1.341 66 I HN 0.942 9.100 8.210 0.084 0.103 0.455 67 P HA 0.027 4.589 4.420 0.237 0.000 0.264 67 P C -0.369 176.958 177.300 0.044 0.000 1.229 67 P CA -0.176 63.032 63.100 0.181 0.000 0.780 67 P CB 0.103 31.881 31.700 0.130 0.000 0.808 68 E N 5.148 125.352 120.200 0.008 0.000 2.778 68 E HA -0.190 4.164 4.350 0.007 0.000 0.318 68 E C -0.881 175.690 176.600 -0.049 0.000 1.309 68 E CA -0.671 55.721 56.400 -0.012 0.000 1.419 68 E CB -1.133 28.565 29.700 -0.003 0.000 1.150 68 E HN 0.269 8.642 8.360 0.022 0.000 0.492 69 K N 2.325 122.700 120.400 -0.041 0.000 2.336 69 K HA -0.072 4.203 4.320 -0.076 0.000 0.290 69 K C 0.309 176.890 176.600 -0.032 0.000 1.067 69 K CA 0.154 56.412 56.287 -0.048 0.000 0.962 69 K CB -0.080 32.401 32.500 -0.031 0.000 1.008 69 K HN 0.021 8.196 8.250 -0.018 0.064 0.467 70 E N 5.435 125.613 120.200 -0.036 0.000 2.502 70 E HA -0.239 4.100 4.350 -0.019 0.000 0.261 70 E C -0.384 176.204 176.600 -0.020 0.000 0.974 70 E CA 0.765 57.150 56.400 -0.025 0.000 0.936 70 E CB 0.406 30.090 29.700 -0.027 0.000 0.926 70 E HN 0.302 8.632 8.360 -0.050 0.000 0.459 71 A N 0.000 122.812 122.820 -0.013 0.000 0.000 71 A HA 0.000 4.315 4.320 -0.008 0.000 0.000 71 A CA 0.000 52.031 52.037 -0.010 0.000 0.000 71 A CB 0.000 18.994 19.000 -0.011 0.000 0.000 71 A HN 0.000 8.143 8.150 -0.012 0.000 0.000