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 1dfd_9_A DATA FIRST_RESID 1 DATA SEQUENCE ARKFYVDQDE CIACESCVEI APGAFAMDPE IEKAYVKDVE GASQEEVEEA DATA SEQUENCE MDTCPVQCIH WEDE 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 A HA 0.000 4.355 4.320 0.058 0.000 0.244 1 A C 0.000 177.642 177.584 0.097 0.000 1.274 1 A CA 0.000 52.076 52.037 0.065 0.000 0.836 1 A CB 0.000 19.025 19.000 0.041 0.000 0.831 2 R N -0.194 120.375 120.500 0.115 0.000 2.235 2 R HA 0.294 4.738 4.340 0.173 0.000 0.338 2 R C -1.228 175.260 176.300 0.313 0.000 1.087 2 R CA -0.733 55.475 56.100 0.179 0.000 0.948 2 R CB 0.265 30.627 30.300 0.103 0.000 1.099 2 R HN 0.033 8.359 8.270 0.094 0.000 0.483 3 K N 4.046 124.663 120.400 0.363 0.000 2.580 3 K HA 0.244 4.861 4.320 0.495 0.000 0.287 3 K C -1.761 175.271 176.600 0.721 0.000 1.005 3 K CA -0.708 55.862 56.287 0.472 0.000 1.200 3 K CB 2.461 35.131 32.500 0.283 0.000 1.568 3 K HN 0.220 8.561 8.250 0.307 0.092 0.685 4 F N -5.597 114.479 119.950 0.210 0.000 3.394 4 F HA 0.056 4.732 4.527 0.297 0.029 0.329 4 F C -2.716 173.238 175.800 0.256 0.000 1.063 4 F CA -0.630 57.461 58.000 0.152 0.000 0.832 4 F CB 0.811 39.633 39.000 -0.296 0.000 1.530 4 F HN -0.350 8.177 8.300 0.378 0.000 0.459 5 Y N -8.067 111.958 120.300 -0.459 0.000 3.043 5 Y HA 0.220 4.201 4.550 -0.949 0.000 0.396 5 Y C -3.225 172.556 175.900 -0.199 0.000 1.332 5 Y CA -0.391 57.378 58.100 -0.552 0.000 1.117 5 Y CB -0.058 38.187 38.460 -0.358 0.000 2.526 5 Y HN 0.315 8.429 8.280 -0.276 0.000 0.386 6 V N -2.370 117.442 119.914 -0.169 0.000 3.087 6 V HA 0.294 4.303 4.120 -0.184 0.000 0.311 6 V C -1.025 175.145 176.094 0.126 0.000 1.333 6 V CA -2.634 59.622 62.300 -0.073 0.000 1.054 6 V CB 2.632 34.538 31.823 0.138 0.000 1.123 6 V HN 0.015 8.250 8.190 0.075 0.000 0.473 7 D N 0.596 121.093 120.400 0.162 0.000 2.319 7 D HA 0.187 4.939 4.640 0.186 0.000 0.237 7 D C -0.386 176.005 176.300 0.152 0.000 1.353 7 D CA -0.340 53.767 54.000 0.178 0.000 0.992 7 D CB 1.404 42.316 40.800 0.186 0.000 1.368 7 D HN -0.078 8.392 8.370 0.166 0.000 0.564 8 Q N 3.853 123.739 119.800 0.144 0.000 2.271 8 Q HA -0.176 4.244 4.340 0.132 0.000 0.206 8 Q C -0.657 175.394 176.000 0.084 0.000 0.860 8 Q CA 0.971 56.845 55.803 0.119 0.000 0.991 8 Q CB -1.407 27.394 28.738 0.106 0.000 1.232 8 Q HN 0.482 8.840 8.270 0.147 0.000 0.410 9 D N -1.054 119.397 120.400 0.086 0.000 2.338 9 D HA 0.074 4.747 4.640 0.054 0.000 0.208 9 D C 0.798 177.130 176.300 0.054 0.000 0.997 9 D CA 1.494 55.533 54.000 0.065 0.000 0.880 9 D CB 1.035 41.876 40.800 0.069 0.000 0.980 9 D HN 0.412 8.701 8.370 0.104 0.143 0.509 10 E N -1.828 118.407 120.200 0.059 0.000 2.685 10 E HA 0.136 4.506 4.350 0.033 0.000 0.208 10 E C -1.842 174.774 176.600 0.027 0.000 0.996 10 E CA -0.522 55.902 56.400 0.040 0.000 1.054 10 E CB 0.977 30.703 29.700 0.044 0.000 1.075 10 E HN -0.569 7.836 8.360 0.075 0.000 0.460 11 C N 0.666 119.987 119.300 0.034 0.000 2.303 11 C HA 0.079 4.539 4.460 -0.000 0.000 0.341 11 C C 0.895 175.888 174.990 0.005 0.000 1.244 11 C CA -0.562 58.467 59.018 0.018 0.000 1.765 11 C CB -0.778 26.990 27.740 0.046 0.000 2.379 11 C HN -0.212 7.977 8.230 0.046 0.068 0.530 12 I N 1.921 122.484 120.570 -0.011 0.000 3.735 12 I HA 0.078 4.245 4.170 -0.006 0.000 0.310 12 I C -0.338 175.768 176.117 -0.018 0.000 1.270 12 I CA -0.724 60.569 61.300 -0.012 0.000 1.207 12 I CB -0.290 37.700 38.000 -0.017 0.000 1.013 12 I HN 0.046 8.243 8.210 -0.021 0.000 0.452 13 A N -0.688 122.119 122.820 -0.022 0.000 2.429 13 A HA -0.351 3.952 4.320 -0.029 0.000 0.290 13 A C 0.305 177.867 177.584 -0.036 0.000 1.439 13 A CA 0.728 52.749 52.037 -0.027 0.000 0.731 13 A CB -2.236 16.753 19.000 -0.018 0.000 1.138 13 A HN -0.435 7.617 8.150 -0.021 0.086 0.384 14 C N -3.462 115.807 119.300 -0.051 0.000 2.926 14 C HA 0.078 4.515 4.460 -0.038 0.000 0.272 14 C C 0.463 175.420 174.990 -0.056 0.000 1.249 14 C CA -1.730 57.258 59.018 -0.050 0.000 1.691 14 C CB -0.233 27.473 27.740 -0.056 0.000 1.983 14 C HN 0.197 8.387 8.230 -0.066 0.000 0.615 15 E N -0.569 119.590 120.200 -0.068 0.000 3.916 15 E HA -0.437 3.876 4.350 -0.060 0.000 0.331 15 E C -0.124 176.427 176.600 -0.081 0.000 0.729 15 E CA 1.137 57.499 56.400 -0.063 0.000 1.222 15 E CB -0.687 28.991 29.700 -0.037 0.000 1.633 15 E HN 0.165 8.438 8.360 -0.075 0.043 0.437 16 S N -0.824 114.814 115.700 -0.103 0.000 2.349 16 S HA -0.315 4.110 4.470 -0.075 0.000 0.216 16 S C 1.425 175.940 174.600 -0.142 0.000 1.033 16 S CA 3.131 61.268 58.200 -0.105 0.000 1.021 16 S CB 0.000 63.137 63.200 -0.106 0.000 0.968 16 S HN -0.320 7.843 8.310 -0.104 0.085 0.426 17 C N -0.213 118.943 119.300 -0.240 0.000 2.367 17 C HA -0.263 4.058 4.460 -0.231 0.000 0.276 17 C C 2.317 177.179 174.990 -0.214 0.000 1.195 17 C CA 2.493 61.313 59.018 -0.331 0.000 1.756 17 C CB -2.167 25.115 27.740 -0.763 0.000 2.046 17 C HN 0.365 8.437 8.230 -0.264 0.000 0.453 18 V N 1.168 120.964 119.914 -0.197 0.000 2.439 18 V HA -0.434 3.887 4.120 0.125 -0.125 0.253 18 V C 2.565 178.665 176.094 0.010 0.000 1.074 18 V CA 3.317 65.619 62.300 0.003 0.000 1.076 18 V CB -0.889 30.948 31.823 0.024 0.000 0.664 18 V HN -0.093 7.924 8.190 -0.289 0.000 0.461 19 E N -0.725 119.457 120.200 -0.030 0.000 2.152 19 E HA -0.198 4.152 4.350 0.001 0.000 0.192 19 E C 1.196 177.792 176.600 -0.006 0.000 0.983 19 E CA 2.232 58.624 56.400 -0.014 0.000 0.818 19 E CB 0.065 29.749 29.700 -0.027 0.000 0.758 19 E HN -0.280 7.896 8.360 -0.065 0.145 0.467 20 I N -3.761 116.797 120.570 -0.020 0.000 3.646 20 I HA -0.149 4.019 4.170 -0.004 0.000 0.301 20 I C -1.361 174.773 176.117 0.028 0.000 1.276 20 I CA 0.119 61.415 61.300 -0.007 0.000 1.254 20 I CB -0.219 37.764 38.000 -0.029 0.000 1.020 20 I HN -0.307 7.740 8.210 -0.049 0.134 0.473 21 A N -1.793 121.060 122.820 0.055 0.000 2.188 21 A HA 0.321 4.689 4.320 0.080 0.000 0.243 21 A C -3.006 174.661 177.584 0.139 0.000 1.509 21 A CA -0.564 51.536 52.037 0.104 0.000 1.574 21 A CB -0.413 18.681 19.000 0.157 0.000 1.049 21 A HN -0.495 7.518 8.150 0.040 0.162 0.850 22 P HA 0.027 4.531 4.420 0.121 -0.011 0.242 22 P C -0.219 177.146 177.300 0.109 0.000 1.197 22 P CA 0.971 64.131 63.100 0.100 0.000 0.765 22 P CB 0.319 32.054 31.700 0.059 0.000 0.936 23 G N -1.606 107.257 108.800 0.106 0.000 2.608 23 G HA2 -0.048 3.962 3.960 0.083 0.000 0.210 23 G HA3 -0.048 3.956 3.960 0.074 0.000 0.210 23 G C -0.581 174.384 174.900 0.108 0.000 1.139 23 G CA -0.013 45.142 45.100 0.092 0.000 0.812 23 G HN 0.277 8.535 8.290 0.105 0.095 0.529 24 A N 0.030 122.929 122.820 0.133 0.000 1.969 24 A HA 0.038 4.385 4.320 0.044 0.000 0.205 24 A C -1.116 176.560 177.584 0.152 0.000 1.364 24 A CA 0.088 52.183 52.037 0.098 0.000 0.756 24 A CB 1.007 20.066 19.000 0.098 0.000 0.988 24 A HN -0.679 7.561 8.150 0.151 0.000 0.490 25 F N 1.728 121.761 119.950 0.138 0.000 2.443 25 F HA 0.462 5.455 4.527 0.268 -0.305 0.353 25 F C -1.693 174.249 175.800 0.235 0.000 1.101 25 F CA 0.297 58.419 58.000 0.203 0.000 1.226 25 F CB 1.825 40.895 39.000 0.117 0.000 1.140 25 F HN -0.719 7.792 8.300 0.352 0.000 0.557 26 A N 4.615 127.802 122.820 0.610 0.000 2.583 26 A HA 0.218 4.642 4.320 0.173 0.000 0.298 26 A C -1.962 175.452 177.584 -0.283 0.000 1.055 26 A CA -0.471 51.662 52.037 0.161 0.000 0.714 26 A CB 2.816 21.900 19.000 0.141 0.000 1.277 26 A HN 0.020 8.733 8.150 0.799 -0.084 0.406 27 M N 1.524 121.016 119.600 -0.179 0.000 2.226 27 M HA -0.166 4.424 4.480 -0.195 -0.228 0.324 27 M C -0.238 175.820 176.300 -0.404 0.000 1.112 27 M CA 0.881 56.041 55.300 -0.234 0.000 1.176 27 M CB 0.802 33.345 32.600 -0.096 0.000 1.430 27 M HN 0.336 8.585 8.290 -0.068 0.000 0.462 28 D N -0.439 119.765 120.400 -0.326 0.000 2.477 28 D HA 0.404 4.881 4.640 -0.272 0.000 0.234 28 D C -1.724 174.504 176.300 -0.121 0.000 1.048 28 D CA -2.343 51.499 54.000 -0.263 0.000 0.959 28 D CB 3.638 44.286 40.800 -0.253 0.000 1.408 28 D HN -0.440 7.890 8.370 -0.222 -0.094 0.496 29 P HA 0.215 4.609 4.420 -0.044 0.000 0.239 29 P C -0.724 176.559 177.300 -0.028 0.000 1.188 29 P CA 1.077 64.150 63.100 -0.045 0.000 0.794 29 P CB 0.715 32.395 31.700 -0.034 0.000 0.937 30 E N -2.226 117.959 120.200 -0.025 0.000 2.276 30 E HA -0.154 4.193 4.350 -0.006 0.000 0.193 30 E C 0.489 177.088 176.600 -0.003 0.000 0.983 30 E CA 1.809 58.205 56.400 -0.007 0.000 0.861 30 E CB -0.005 29.698 29.700 0.004 0.000 0.817 30 E HN 0.270 8.561 8.360 -0.036 0.047 0.485 31 I N -7.430 113.132 120.570 -0.012 0.000 4.057 31 I HA 0.254 4.433 4.170 0.015 0.000 0.334 31 I C -0.814 175.296 176.117 -0.011 0.000 1.308 31 I CA -0.006 61.295 61.300 0.002 0.000 1.125 31 I CB 0.252 38.264 38.000 0.020 0.000 1.034 31 I HN -0.763 7.334 8.210 -0.034 0.093 0.401 32 E N -1.332 118.850 120.200 -0.031 0.000 2.216 32 E HA -0.404 4.033 4.350 -0.044 -0.113 0.219 32 E C -1.005 175.582 176.600 -0.022 0.000 1.317 32 E CA 1.491 57.873 56.400 -0.030 0.000 0.716 32 E CB -2.778 26.913 29.700 -0.015 0.000 1.135 32 E HN -0.351 7.835 8.360 -0.038 0.151 0.359 33 K N -4.810 115.571 120.400 -0.032 0.000 2.598 33 K HA 0.096 4.417 4.320 0.002 0.000 0.271 33 K C -1.009 175.605 176.600 0.024 0.000 0.947 33 K CA -1.004 55.287 56.287 0.007 0.000 0.854 33 K CB 4.045 36.569 32.500 0.041 0.000 1.401 33 K HN -0.833 7.435 8.250 -0.065 -0.057 0.415 34 A N 5.323 128.205 122.820 0.103 0.000 2.586 34 A HA -0.115 4.435 4.320 0.149 -0.140 0.231 34 A C -1.405 176.484 177.584 0.508 0.000 1.055 34 A CA 1.587 53.811 52.037 0.312 0.000 0.756 34 A CB 0.317 19.527 19.000 0.351 0.000 0.988 34 A HN 0.421 8.614 8.150 0.072 0.000 0.509 35 Y N -3.096 117.278 120.300 0.122 0.000 2.876 35 Y HA 0.566 5.209 4.550 -0.245 -0.241 0.317 35 Y C -1.974 173.208 175.900 -1.197 0.000 1.369 35 Y CA -4.537 53.339 58.100 -0.372 0.000 1.101 35 Y CB 1.119 39.471 38.460 -0.180 0.000 1.346 35 Y HN -0.119 8.448 8.280 0.500 0.013 0.505 36 V N 0.310 119.698 119.914 -0.878 0.000 2.327 36 V HA 0.115 3.624 4.120 -1.018 0.000 0.272 36 V C -0.549 175.034 176.094 -0.852 0.000 1.019 36 V CA -0.643 61.062 62.300 -0.991 0.000 0.814 36 V CB -0.104 31.158 31.823 -0.936 0.000 1.040 36 V HN 0.347 8.205 8.190 -0.554 0.000 0.440 37 K N 5.007 124.864 120.400 -0.906 0.000 2.240 37 K HA 0.237 4.170 4.320 -0.645 0.000 0.202 37 K C -0.280 176.101 176.600 -0.365 0.000 1.053 37 K CA -0.049 55.808 56.287 -0.715 0.000 0.973 37 K CB 0.849 32.814 32.500 -0.893 0.000 0.924 37 K HN -0.501 7.224 8.250 -0.875 0.000 0.477 38 D N 0.362 120.620 120.400 -0.238 0.000 2.313 38 D HA 0.075 4.669 4.640 -0.078 0.000 0.239 38 D C 1.195 177.513 176.300 0.030 0.000 1.142 38 D CA -0.852 53.102 54.000 -0.075 0.000 0.847 38 D CB 0.667 41.455 40.800 -0.019 0.000 1.082 38 D HN -0.648 7.566 8.370 -0.260 0.000 0.480 39 V N 2.790 122.752 119.914 0.080 0.000 3.129 39 V HA 0.081 4.512 4.120 0.518 0.000 0.259 39 V C 0.579 176.761 176.094 0.147 0.000 1.116 39 V CA 1.761 64.217 62.300 0.260 0.000 1.127 39 V CB 0.092 32.079 31.823 0.273 0.000 0.742 39 V HN 0.493 8.700 8.190 0.027 0.000 0.474 40 E N -0.053 120.198 120.200 0.084 0.000 2.481 40 E HA 0.235 4.615 4.350 0.050 0.000 0.198 40 E C 0.593 177.224 176.600 0.051 0.000 1.027 40 E CA -0.514 55.919 56.400 0.055 0.000 0.900 40 E CB 0.389 30.113 29.700 0.040 0.000 0.993 40 E HN 0.493 9.243 8.360 0.066 -0.350 0.482 41 G N -1.959 106.879 108.800 0.064 0.000 2.744 41 G HA2 -0.103 3.889 3.960 0.052 0.000 0.211 41 G HA3 -0.103 3.977 3.960 0.073 -0.076 0.211 41 G C -1.902 173.040 174.900 0.070 0.000 1.143 41 G CA 0.067 45.206 45.100 0.065 0.000 0.788 41 G HN -0.378 7.880 8.290 0.077 0.079 0.534 42 A N -1.818 121.041 122.820 0.065 0.000 2.437 42 A HA 0.286 4.631 4.320 0.043 0.000 0.293 42 A C -1.911 175.677 177.584 0.007 0.000 1.038 42 A CA -1.296 50.768 52.037 0.045 0.000 0.708 42 A CB 1.976 21.018 19.000 0.071 0.000 1.251 42 A HN -0.843 7.283 8.150 0.068 0.065 0.409 43 S N 3.719 119.422 115.700 0.004 0.000 2.596 43 S HA -0.079 4.388 4.470 -0.005 0.000 0.260 43 S C 1.354 175.938 174.600 -0.026 0.000 1.336 43 S CA -0.914 57.282 58.200 -0.006 0.000 0.993 43 S CB 0.653 63.855 63.200 0.004 0.000 0.923 43 S HN -0.188 8.392 8.310 0.013 -0.262 0.567 44 Q N 1.603 121.393 119.800 -0.017 0.000 2.077 44 Q HA -0.382 3.938 4.340 -0.034 0.000 0.206 44 Q C 2.013 178.019 176.000 0.009 0.000 0.989 44 Q CA 4.431 60.233 55.803 -0.002 0.000 0.853 44 Q CB -0.554 28.204 28.738 0.034 0.000 0.907 44 Q HN 0.701 8.968 8.270 -0.006 0.000 0.418 45 E N -4.219 115.987 120.200 0.010 0.000 2.472 45 E HA -0.220 4.143 4.350 0.021 0.000 0.200 45 E C 2.065 178.667 176.600 0.002 0.000 1.046 45 E CA 2.444 58.851 56.400 0.012 0.000 0.871 45 E CB -1.177 28.529 29.700 0.009 0.000 0.806 45 E HN 0.620 8.984 8.360 0.008 0.001 0.533 46 E N -0.099 120.096 120.200 -0.007 0.000 2.206 46 E HA -0.036 4.312 4.350 -0.002 0.000 0.195 46 E C 2.007 178.595 176.600 -0.021 0.000 0.935 46 E CA 2.236 58.633 56.400 -0.006 0.000 0.875 46 E CB 0.775 30.479 29.700 0.007 0.000 0.841 46 E HN 0.239 8.351 8.360 -0.012 0.240 0.477 47 V N 1.042 120.917 119.914 -0.065 0.000 2.343 47 V HA -0.471 3.602 4.120 -0.078 0.000 0.247 47 V C 2.206 178.221 176.094 -0.131 0.000 1.051 47 V CA 4.425 66.630 62.300 -0.158 0.000 1.036 47 V CB -0.780 30.793 31.823 -0.417 0.000 0.654 47 V HN 0.659 8.694 8.190 -0.067 0.115 0.451 48 E N -1.631 118.542 120.200 -0.045 0.000 2.046 48 E HA -0.314 4.071 4.350 0.059 0.000 0.190 48 E C 1.940 178.544 176.600 0.007 0.000 0.982 48 E CA 2.909 59.330 56.400 0.034 0.000 0.800 48 E CB 0.063 29.821 29.700 0.096 0.000 0.756 48 E HN 0.135 8.368 8.360 -0.026 0.112 0.449 49 E N -0.174 120.025 120.200 -0.002 0.000 2.049 49 E HA -0.340 4.007 4.350 -0.005 0.000 0.198 49 E C 2.302 178.882 176.600 -0.032 0.000 1.007 49 E CA 2.766 59.159 56.400 -0.011 0.000 0.809 49 E CB -0.181 29.512 29.700 -0.010 0.000 0.749 49 E HN -0.732 7.517 8.360 -0.000 0.111 0.450 50 A N -2.341 120.454 122.820 -0.042 0.000 2.125 50 A HA -0.120 4.142 4.320 -0.096 0.000 0.219 50 A C 1.504 179.030 177.584 -0.096 0.000 1.156 50 A CA 2.510 54.498 52.037 -0.081 0.000 0.671 50 A CB -0.342 18.615 19.000 -0.072 0.000 0.794 50 A HN 0.337 8.359 8.150 -0.029 0.111 0.459 51 M N -4.507 115.054 119.600 -0.065 0.000 2.492 51 M HA -0.196 4.226 4.480 -0.096 0.000 0.262 51 M C 0.490 176.759 176.300 -0.053 0.000 1.090 51 M CA 2.471 57.729 55.300 -0.071 0.000 1.110 51 M CB 0.186 32.755 32.600 -0.053 0.000 1.407 51 M HN -0.619 7.443 8.290 -0.048 0.199 0.470 52 D N -4.160 116.217 120.400 -0.039 0.000 2.423 52 D HA 0.181 5.014 4.640 -0.024 -0.207 0.212 52 D C 1.126 177.400 176.300 -0.044 0.000 1.060 52 D CA 1.087 55.070 54.000 -0.028 0.000 0.872 52 D CB 1.333 42.127 40.800 -0.010 0.000 1.012 52 D HN -0.233 7.940 8.370 -0.037 0.174 0.503 53 T N 0.688 115.206 114.554 -0.059 0.000 2.708 53 T HA -0.194 4.126 4.350 -0.050 0.000 0.266 53 T C 0.643 175.297 174.700 -0.078 0.000 1.037 53 T CA 2.234 64.294 62.100 -0.067 0.000 1.146 53 T CB 0.049 68.867 68.868 -0.082 0.000 0.865 53 T HN -0.387 7.726 8.240 -0.063 0.089 0.435 54 C N 3.974 123.212 119.300 -0.104 0.000 2.608 54 C HA -0.165 4.230 4.460 -0.109 0.000 0.407 54 C C -0.946 174.004 174.990 -0.066 0.000 1.322 54 C CA -0.206 58.750 59.018 -0.103 0.000 1.778 54 C CB -0.452 27.212 27.740 -0.125 0.000 2.654 54 C HN -0.545 7.612 8.230 -0.121 0.000 0.622 55 P HA -0.043 4.358 4.420 -0.031 0.000 0.212 55 P C -0.715 176.569 177.300 -0.027 0.000 1.179 55 P CA 1.724 64.803 63.100 -0.035 0.000 0.898 55 P CB 0.266 31.949 31.700 -0.029 0.000 0.775 56 V N -3.323 116.577 119.914 -0.023 0.000 2.719 56 V HA -0.015 4.103 4.120 -0.003 0.000 0.252 56 V C -0.689 175.391 176.094 -0.023 0.000 1.065 56 V CA -0.391 61.904 62.300 -0.010 0.000 1.086 56 V CB 0.302 32.127 31.823 0.004 0.000 0.700 56 V HN 0.012 8.186 8.190 -0.026 0.000 0.467 57 Q N -3.251 116.518 119.800 -0.052 0.000 2.430 57 Q HA -0.311 3.959 4.340 -0.116 0.000 0.333 57 Q C -0.624 175.289 176.000 -0.145 0.000 1.447 57 Q CA 0.553 56.295 55.803 -0.101 0.000 0.852 57 Q CB -1.754 26.931 28.738 -0.089 0.000 1.101 57 Q HN -0.196 8.015 8.270 -0.053 0.027 0.345 58 C N 0.103 119.345 119.300 -0.097 0.000 2.454 58 C HA -0.067 4.434 4.460 0.069 0.000 0.321 58 C C -1.833 173.058 174.990 -0.164 0.000 1.299 58 C CA -0.646 58.362 59.018 -0.017 0.000 1.683 58 C CB 0.406 28.197 27.740 0.084 0.000 1.772 58 C HN 0.543 8.733 8.230 -0.067 0.000 0.596 59 I N 0.047 120.336 120.570 -0.469 0.000 2.460 59 I HA 0.058 4.084 4.170 -0.240 0.000 0.298 59 I C -1.809 173.751 176.117 -0.927 0.000 0.989 59 I CA -1.322 59.711 61.300 -0.445 0.000 1.173 59 I CB 1.255 39.179 38.000 -0.126 0.000 1.338 59 I HN -0.685 7.162 8.210 -0.415 0.114 0.456 60 H N 5.628 124.487 119.070 -0.353 0.000 2.959 60 H HA 0.344 4.873 4.556 -0.045 0.000 0.296 60 H C -1.532 173.631 175.328 -0.274 0.000 1.421 60 H CA -1.459 54.462 56.048 -0.212 0.000 1.206 60 H CB 1.875 31.566 29.762 -0.118 0.000 1.891 60 H HN 0.115 8.136 8.280 -0.432 0.000 0.573 61 W N -2.856 118.551 121.300 0.178 0.000 2.365 61 W HA 0.035 4.983 4.660 0.398 -0.050 0.410 61 W C -0.375 176.357 176.519 0.356 0.000 1.634 61 W CA -0.677 56.831 57.345 0.271 0.000 1.761 61 W CB 1.870 31.443 29.460 0.189 0.000 1.485 61 W HN 0.125 8.735 8.180 0.717 0.000 0.706 62 E N 0.245 120.811 120.200 0.610 0.000 2.542 62 E HA 0.196 4.791 4.350 0.408 0.000 0.298 62 E C -0.809 175.961 176.600 0.283 0.000 0.980 62 E CA -0.245 56.410 56.400 0.426 0.000 0.792 62 E CB 1.043 30.958 29.700 0.358 0.000 1.463 62 E HN 0.268 8.932 8.360 0.668 0.096 0.389 63 D N 4.008 124.539 120.400 0.218 0.000 2.440 63 D HA 0.109 5.010 4.640 0.147 -0.173 0.216 63 D C 0.044 176.398 176.300 0.090 0.000 1.150 63 D CA -1.551 52.534 54.000 0.142 0.000 0.832 63 D CB 0.048 40.916 40.800 0.113 0.000 0.992 63 D HN 0.126 8.629 8.370 0.222 0.000 0.502 64 E N 0.000 120.249 120.200 0.082 0.000 2.725 64 E HA 0.000 4.456 4.350 0.031 -0.087 0.291 64 E CA 0.000 56.426 56.400 0.044 0.000 0.976 64 E CB 0.000 29.717 29.700 0.029 0.000 0.812 64 E HN 0.000 8.489 8.360 0.105 -0.066 0.440