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 1lxh_1_A DATA FIRST_RESID 1 DATA SEQUENCE IRcFITPDIT SKDcPNGHVc YTKTWcDAFc SIRGKRVDLG cAATcPTVKT DATA SEQUENCE GVDIQccSTD NcNPFPTRKR P 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 I HA 0.000 4.186 4.170 0.026 0.000 0.000 1 I C 0.000 176.138 176.117 0.036 0.000 0.000 1 I CA 0.000 61.318 61.300 0.029 0.000 0.000 1 I CB 0.000 38.015 38.000 0.024 0.000 0.000 2 R N 1.102 121.625 120.500 0.039 0.000 1.206 2 R HA -0.374 4.002 4.340 0.061 0.000 0.171 2 R C -0.793 175.553 176.300 0.077 0.000 0.459 2 R CA 0.227 56.360 56.100 0.054 0.000 0.276 2 R CB -3.399 26.925 30.300 0.040 0.000 1.672 2 R HN 0.286 8.742 8.270 0.033 -0.166 0.583 3 c N 2.959 121.609 118.600 0.084 0.000 2.145 3 c HA 0.018 4.638 4.570 0.083 0.000 0.374 3 c C -1.008 173.202 174.090 0.199 0.000 1.035 3 c CA 1.028 57.410 56.329 0.089 0.000 1.431 3 c CB -2.486 40.043 42.510 0.032 0.000 1.789 3 c HN -0.465 7.802 8.230 0.074 0.008 0.483 4 F N 4.083 124.045 119.950 0.020 0.000 2.183 4 F HA -0.308 4.327 4.527 0.015 -0.098 0.318 4 F C -0.625 175.185 175.800 0.017 0.000 0.666 4 F CA -0.355 57.658 58.000 0.021 0.000 0.912 4 F CB -0.231 38.788 39.000 0.032 0.000 4.135 4 F HN -0.323 8.134 8.300 0.262 0.000 0.137 5 I N -2.458 118.167 120.570 0.093 0.000 2.130 5 I HA -0.135 4.040 4.170 0.008 0.000 0.234 5 I C -0.541 175.614 176.117 0.064 0.000 1.067 5 I CA 1.670 62.980 61.300 0.017 0.000 1.339 5 I CB 0.141 38.106 38.000 -0.058 0.000 1.073 5 I HN 0.314 8.524 8.210 -0.001 0.000 0.405 6 T N -5.599 109.006 114.554 0.085 0.000 3.225 6 T HA 0.470 4.868 4.350 0.080 0.000 0.356 6 T C -2.550 172.206 174.700 0.094 0.000 1.460 6 T CA -2.917 59.230 62.100 0.079 0.000 1.126 6 T CB 2.595 71.492 68.868 0.048 0.000 1.321 6 T HN -0.541 7.756 8.240 0.095 0.000 0.478 7 P HA 0.022 4.505 4.420 0.106 0.000 0.333 7 P C -1.378 175.965 177.300 0.071 0.000 1.343 7 P CA -0.605 62.547 63.100 0.086 0.000 0.761 7 P CB 0.580 32.323 31.700 0.071 0.000 1.701 8 D N 0.494 120.933 120.400 0.066 0.000 2.662 8 D HA -0.211 4.467 4.640 0.064 0.000 0.237 8 D C 0.786 177.114 176.300 0.046 0.000 1.154 8 D CA 2.111 56.145 54.000 0.058 0.000 0.861 8 D CB -0.565 40.268 40.800 0.055 0.000 1.146 8 D HN -0.061 8.349 8.370 0.067 0.000 0.518 9 I N -0.510 120.086 120.570 0.043 0.000 1.556 9 I HA -0.232 3.956 4.170 0.031 0.000 0.310 9 I C -0.761 175.374 176.117 0.030 0.000 3.209 9 I CA 0.524 61.844 61.300 0.033 0.000 1.061 9 I CB -0.229 37.789 38.000 0.029 0.000 2.593 9 I HN 0.180 8.418 8.210 0.046 0.000 0.697 10 T N -3.949 110.621 114.554 0.026 0.000 3.764 10 T HA 0.078 4.441 4.350 0.022 0.000 0.300 10 T C 0.219 174.931 174.700 0.020 0.000 0.943 10 T CA -0.331 61.782 62.100 0.021 0.000 1.151 10 T CB 0.911 69.788 68.868 0.016 0.000 1.116 10 T HN -0.006 8.249 8.240 0.025 0.000 0.483 11 S N 2.844 118.555 115.700 0.018 0.000 2.434 11 S HA -0.216 4.262 4.470 0.013 0.000 0.240 11 S C -0.155 174.456 174.600 0.017 0.000 1.052 11 S CA 2.124 60.333 58.200 0.016 0.000 1.198 11 S CB 0.217 63.426 63.200 0.015 0.000 1.124 11 S HN 0.006 8.327 8.310 0.018 0.000 0.426 12 K N -1.559 118.853 120.400 0.020 0.000 2.307 12 K HA 0.220 4.551 4.320 0.019 0.000 0.239 12 K C -2.012 174.605 176.600 0.028 0.000 1.083 12 K CA -1.603 54.697 56.287 0.021 0.000 0.913 12 K CB 1.495 34.006 32.500 0.018 0.000 1.322 12 K HN -0.190 8.073 8.250 0.021 0.000 0.514 13 D N -0.150 120.266 120.400 0.027 0.000 2.308 13 D HA 0.126 4.792 4.640 0.043 0.000 0.251 13 D C 0.315 176.634 176.300 0.032 0.000 1.127 13 D CA -0.743 53.277 54.000 0.033 0.000 0.876 13 D CB 0.527 41.345 40.800 0.029 0.000 1.176 13 D HN -0.083 8.300 8.370 0.022 0.000 0.446 14 c N 1.434 120.058 118.600 0.040 0.000 2.155 14 c HA -0.081 4.509 4.570 0.033 0.000 0.396 14 c C 0.149 174.252 174.090 0.021 0.000 1.545 14 c CA -2.344 54.005 56.329 0.033 0.000 1.442 14 c CB -2.313 40.221 42.510 0.040 0.000 2.553 14 c HN 0.508 8.769 8.230 0.051 0.000 0.598 15 P HA -0.211 4.213 4.420 0.007 0.000 0.223 15 P C -0.744 176.553 177.300 -0.004 0.000 1.151 15 P CA 1.223 64.326 63.100 0.005 0.000 0.787 15 P CB 0.481 32.182 31.700 0.002 0.000 0.788 16 N N -1.187 117.507 118.700 -0.010 0.000 2.518 16 N HA 0.113 4.834 4.740 -0.031 0.000 0.254 16 N C -1.351 174.146 175.510 -0.022 0.000 0.979 16 N CA -0.712 52.321 53.050 -0.029 0.000 0.930 16 N CB 1.174 39.631 38.487 -0.050 0.000 1.152 16 N HN -0.383 7.958 8.380 -0.004 0.036 0.505 17 G N -0.346 108.452 108.800 -0.003 0.000 2.720 17 G HA2 0.259 4.205 3.960 0.003 0.000 0.295 17 G HA3 0.259 4.240 3.960 0.035 0.000 0.295 17 G C -1.952 173.020 174.900 0.119 0.000 1.437 17 G CA 0.350 45.468 45.100 0.029 0.000 0.886 17 G HN -0.076 8.213 8.290 -0.002 0.000 0.509 18 H N -0.339 118.700 119.070 -0.053 0.000 2.040 18 H HA 0.177 4.713 4.556 -0.034 0.000 0.152 18 H C -0.985 174.322 175.328 -0.035 0.000 0.955 18 H CA 0.296 56.317 56.048 -0.046 0.000 0.849 18 H CB 3.119 32.845 29.762 -0.061 0.000 0.800 18 H HN 0.302 8.635 8.280 0.087 0.000 0.375 19 V N -3.119 116.825 119.914 0.050 0.000 2.680 19 V HA 0.299 4.399 4.120 -0.033 0.000 0.309 19 V C -0.944 175.161 176.094 0.019 0.000 1.052 19 V CA -3.290 59.016 62.300 0.009 0.000 0.908 19 V CB 1.534 33.382 31.823 0.042 0.000 1.001 19 V HN -0.699 7.533 8.190 0.071 0.000 0.431 20 c N 5.747 124.328 118.600 -0.032 0.000 2.551 20 c HA -0.041 4.480 4.570 -0.082 0.000 0.378 20 c C -0.274 173.760 174.090 -0.093 0.000 1.101 20 c CA 0.863 57.126 56.329 -0.111 0.000 1.360 20 c CB -2.936 39.443 42.510 -0.219 0.000 1.895 20 c HN 0.676 8.879 8.230 -0.044 0.000 0.540 21 Y N 7.892 128.095 120.300 -0.162 0.000 2.724 21 Y HA -0.052 4.433 4.550 -0.108 0.000 0.354 21 Y C -0.931 174.888 175.900 -0.136 0.000 1.270 21 Y CA -2.173 55.853 58.100 -0.123 0.000 1.902 21 Y CB -1.175 37.239 38.460 -0.078 0.000 1.981 21 Y HN 0.537 8.947 8.280 0.128 -0.053 0.428 22 T N 7.747 122.139 114.554 -0.270 0.000 3.415 22 T HA -0.497 3.699 4.350 -0.239 0.012 0.205 22 T C -0.716 173.854 174.700 -0.216 0.000 0.860 22 T CA 1.640 63.590 62.100 -0.251 0.000 3.029 22 T CB -1.082 67.641 68.868 -0.242 0.000 1.004 22 T HN -0.159 7.864 8.240 -0.264 0.059 0.456 23 K N 6.145 126.419 120.400 -0.211 0.000 2.183 23 K HA 0.074 4.220 4.320 -0.290 0.000 0.272 23 K C 0.381 176.996 176.600 0.025 0.000 1.113 23 K CA -0.331 55.843 56.287 -0.187 0.000 0.949 23 K CB -0.111 32.276 32.500 -0.189 0.000 1.365 23 K HN 0.418 8.543 8.250 -0.145 0.038 0.420 24 T N 10.031 124.607 114.554 0.036 0.000 3.820 24 T HA 0.042 4.454 4.350 0.103 0.000 0.224 24 T C -1.227 173.563 174.700 0.149 0.000 0.869 24 T CA 0.506 62.659 62.100 0.089 0.000 0.932 24 T CB -1.206 67.692 68.868 0.050 0.000 1.259 24 T HN 1.204 9.325 8.240 -0.021 0.106 0.676 25 W N 0.422 121.712 121.300 -0.017 0.000 2.365 25 W HA 0.184 4.836 4.660 -0.013 0.000 0.316 25 W C -1.346 175.182 176.519 0.014 0.000 1.164 25 W CA -1.633 55.708 57.345 -0.005 0.000 1.204 25 W CB 0.774 30.233 29.460 -0.002 0.000 1.213 25 W HN -0.413 7.875 8.180 0.338 0.094 0.539 26 c N 6.672 124.945 118.600 -0.545 0.000 3.065 26 c HA 0.344 4.752 4.570 -0.271 0.000 0.285 26 c C -0.154 173.401 174.090 -0.891 0.000 1.257 26 c CA -0.808 55.212 56.329 -0.515 0.000 1.691 26 c CB 0.279 42.627 42.510 -0.269 0.000 2.089 26 c HN 0.326 8.246 8.230 -0.516 0.000 0.630 27 D N 0.715 119.976 120.400 -1.899 0.000 4.271 27 D HA -0.407 2.571 4.640 -2.770 0.000 0.214 27 D C -0.389 175.443 176.300 -0.780 0.000 1.148 27 D CA 2.795 55.800 54.000 -1.658 0.000 2.322 27 D CB -1.080 39.342 40.800 -0.631 0.000 1.183 27 D HN 0.478 7.407 8.370 -2.403 0.000 0.405 28 A N -3.383 119.108 122.820 -0.548 0.000 1.480 28 A HA 0.121 4.200 4.320 -0.401 0.000 0.207 28 A C 0.534 177.904 177.584 -0.357 0.000 1.923 28 A CA 0.915 52.665 52.037 -0.479 0.000 1.531 28 A CB 0.653 19.285 19.000 -0.613 0.000 1.476 28 A HN 0.384 8.170 8.150 -0.484 0.073 0.317 29 F N -0.913 118.952 119.950 -0.142 0.000 2.480 29 F HA 0.262 4.742 4.527 -0.078 0.000 0.280 29 F C 0.688 176.438 175.800 -0.083 0.000 1.002 29 F CA 0.365 58.312 58.000 -0.089 0.000 1.325 29 F CB 1.273 40.242 39.000 -0.051 0.000 1.134 29 F HN -0.282 7.877 8.300 -0.236 0.000 0.646 30 c N -0.792 117.902 118.600 0.156 0.000 4.191 30 c HA -0.234 4.382 4.570 0.076 0.000 0.329 30 c C -0.166 173.987 174.090 0.104 0.000 0.999 30 c CA -0.205 56.177 56.329 0.088 0.000 2.651 30 c CB -2.182 40.352 42.510 0.040 0.000 1.282 30 c HN 0.344 8.683 8.230 0.181 0.000 0.615 31 S N 0.548 116.321 115.700 0.123 0.000 2.603 31 S HA 0.015 4.498 4.470 0.021 0.000 0.220 31 S C -0.085 174.545 174.600 0.051 0.000 0.967 31 S CA 0.134 58.376 58.200 0.070 0.000 0.920 31 S CB 0.070 63.324 63.200 0.089 0.000 0.773 31 S HN 0.304 8.707 8.310 0.156 0.000 0.529 32 I N 2.151 122.760 120.570 0.065 0.000 2.336 32 I HA 0.089 4.285 4.170 0.043 0.000 0.292 32 I C 0.343 176.484 176.117 0.039 0.000 0.991 32 I CA -2.153 59.179 61.300 0.053 0.000 1.227 32 I CB 0.358 38.399 38.000 0.069 0.000 1.366 32 I HN -0.511 7.691 8.210 0.080 0.056 0.466 33 R N 7.676 128.192 120.500 0.026 0.000 2.524 33 R HA -0.304 4.042 4.340 0.010 0.000 0.171 33 R C -0.123 176.188 176.300 0.019 0.000 0.762 33 R CA 1.670 57.781 56.100 0.018 0.000 0.332 33 R CB -1.162 29.149 30.300 0.020 0.000 0.656 33 R HN 0.644 8.929 8.270 0.024 0.000 0.256 34 G N -2.389 106.427 108.800 0.028 0.000 3.705 34 G HA2 -0.009 3.967 3.960 0.030 0.000 0.237 34 G HA3 -0.009 3.964 3.960 0.021 0.000 0.237 34 G C -1.506 173.416 174.900 0.037 0.000 3.926 34 G CA -0.607 44.510 45.100 0.029 0.000 0.492 34 G HN -0.353 7.940 8.290 0.034 0.018 0.257 35 K N 1.637 122.067 120.400 0.051 0.000 2.611 35 K HA -0.210 4.148 4.320 0.063 0.000 0.280 35 K C -0.080 176.554 176.600 0.056 0.000 0.964 35 K CA 0.838 57.163 56.287 0.064 0.000 1.029 35 K CB 0.295 32.847 32.500 0.086 0.000 0.862 35 K HN -0.630 7.653 8.250 0.055 0.000 0.501 36 R N 2.214 122.750 120.500 0.059 0.000 2.893 36 R HA 0.056 4.421 4.340 0.042 0.000 0.317 36 R C -0.965 175.380 176.300 0.074 0.000 1.239 36 R CA -0.602 55.528 56.100 0.050 0.000 1.128 36 R CB -0.935 29.383 30.300 0.030 0.000 1.377 36 R HN 0.265 8.575 8.270 0.066 0.000 0.583 37 V N -3.825 116.141 119.914 0.087 0.000 3.859 37 V HA -0.369 3.811 4.120 0.100 0.000 0.548 37 V C -0.668 175.516 176.094 0.149 0.000 0.687 37 V CA 1.083 63.445 62.300 0.104 0.000 2.116 37 V CB -0.426 31.449 31.823 0.087 0.000 2.502 37 V HN -0.425 7.679 8.190 0.078 0.133 0.523 38 D N -0.427 120.057 120.400 0.140 0.000 3.968 38 D HA -0.288 4.461 4.640 0.068 -0.069 0.171 38 D C -0.463 176.004 176.300 0.279 0.000 1.016 38 D CA 1.597 55.678 54.000 0.135 0.000 0.663 38 D CB -0.067 40.788 40.800 0.092 0.000 1.137 38 D HN -0.197 8.237 8.370 0.107 0.000 0.571 39 L N 1.015 122.344 121.223 0.178 0.000 2.598 39 L HA 0.194 4.863 4.340 0.548 0.000 0.205 39 L C -0.507 176.348 176.870 -0.025 0.000 1.054 39 L CA -0.445 54.564 54.840 0.282 0.000 0.934 39 L CB 1.836 44.128 42.059 0.389 0.000 1.704 39 L HN -0.088 8.193 8.230 0.085 0.000 0.491 40 G N -3.420 105.421 108.800 0.068 0.000 2.500 40 G HA2 -0.291 3.968 3.960 0.280 0.000 0.209 40 G HA3 -0.291 3.736 3.960 0.056 -0.034 0.209 40 G C -1.531 173.440 174.900 0.118 0.000 1.283 40 G CA -0.815 44.362 45.100 0.129 0.000 0.960 40 G HN -0.639 7.716 8.290 0.109 0.000 0.528 41 c N 0.623 119.279 118.600 0.093 0.000 4.072 41 c HA -0.381 4.200 4.570 0.018 0.000 0.343 41 c C -1.533 172.528 174.090 -0.048 0.000 0.935 41 c CA -0.284 56.060 56.329 0.026 0.000 3.068 41 c CB -3.225 39.307 42.510 0.037 0.000 1.231 41 c HN 0.078 8.466 8.230 0.138 -0.074 0.607 42 A N 0.988 123.713 122.820 -0.159 0.000 2.573 42 A HA 0.289 4.476 4.320 -0.221 0.000 0.310 42 A C -3.298 174.077 177.584 -0.348 0.000 1.142 42 A CA -0.169 51.670 52.037 -0.330 0.000 0.620 42 A CB 2.491 21.132 19.000 -0.599 0.000 1.382 42 A HN -0.191 7.889 8.150 -0.117 0.000 0.545 43 A N -0.977 121.601 122.820 -0.403 0.000 2.356 43 A HA 0.466 4.693 4.320 -0.155 0.000 0.323 43 A C -0.223 177.202 177.584 -0.265 0.000 1.119 43 A CA -0.628 51.255 52.037 -0.257 0.000 0.790 43 A CB 1.445 20.326 19.000 -0.197 0.000 1.273 43 A HN 0.065 7.949 8.150 -0.444 0.000 0.452 44 T N -2.726 111.766 114.554 -0.103 0.000 0.541 44 T HA -0.267 4.091 4.350 0.013 0.000 0.774 44 T C -2.050 172.684 174.700 0.058 0.000 0.992 44 T CA 0.389 62.474 62.100 -0.024 0.000 4.077 44 T CB -0.841 68.009 68.868 -0.031 0.000 2.303 44 T HN -0.020 8.193 8.240 -0.045 0.000 0.398 45 c N 2.204 120.857 118.600 0.089 0.000 3.273 45 c HA 0.283 5.003 4.570 0.250 0.000 0.227 45 c C -0.863 173.279 174.090 0.087 0.000 1.409 45 c CA -2.509 53.902 56.329 0.136 0.000 1.516 45 c CB -1.253 41.309 42.510 0.087 0.000 1.853 45 c HN 0.094 8.355 8.230 0.051 0.000 0.472 46 P HA 0.003 4.443 4.420 0.033 0.000 0.231 46 P C -0.268 177.062 177.300 0.050 0.000 1.168 46 P CA 1.189 64.319 63.100 0.050 0.000 0.779 46 P CB 0.788 32.505 31.700 0.028 0.000 0.844 47 T N -3.587 111.007 114.554 0.067 0.000 3.536 47 T HA 0.009 4.384 4.350 0.041 0.000 0.242 47 T C -1.520 173.204 174.700 0.041 0.000 0.980 47 T CA -0.429 61.702 62.100 0.051 0.000 1.132 47 T CB 0.578 69.480 68.868 0.058 0.000 1.185 47 T HN -0.382 7.915 8.240 0.096 0.000 0.374 48 V N 1.228 121.162 119.914 0.033 0.000 6.029 48 V HA -0.395 3.703 4.120 -0.037 0.000 0.242 48 V C -1.386 174.715 176.094 0.011 0.000 0.637 48 V CA 1.138 63.436 62.300 -0.004 0.000 0.603 48 V CB -2.732 29.083 31.823 -0.013 0.000 0.423 48 V HN 0.364 8.582 8.190 0.047 0.000 0.520 49 K N 0.002 120.420 120.400 0.030 0.000 2.614 49 K HA 0.232 4.564 4.320 0.021 0.000 0.292 49 K C -0.538 176.091 176.600 0.049 0.000 0.786 49 K CA -1.322 54.984 56.287 0.031 0.000 0.624 49 K CB 0.876 33.392 32.500 0.026 0.000 1.281 49 K HN -0.723 7.554 8.250 0.046 0.000 0.356 50 T N -0.287 114.289 114.554 0.037 0.000 10.310 50 T HA -0.387 3.975 4.350 0.019 0.000 0.612 50 T C 0.307 175.020 174.700 0.021 0.000 1.249 50 T CA 1.355 63.475 62.100 0.033 0.000 3.258 50 T CB -1.008 67.895 68.868 0.058 0.000 2.548 50 T HN 0.139 8.395 8.240 0.027 0.000 0.326 51 G N 0.438 109.242 108.800 0.007 0.000 3.424 51 G HA2 0.161 4.103 3.960 -0.029 0.000 0.263 51 G HA3 0.161 4.068 3.960 -0.089 0.000 0.263 51 G C -1.861 173.037 174.900 -0.003 0.000 1.310 51 G CA -0.216 44.864 45.100 -0.035 0.000 1.089 51 G HN 0.057 8.354 8.290 0.012 0.000 0.534 52 V N 0.319 120.283 119.914 0.084 0.000 2.327 52 V HA 0.160 4.400 4.120 0.200 0.000 0.272 52 V C -1.716 174.425 176.094 0.078 0.000 1.019 52 V CA -1.205 61.197 62.300 0.169 0.000 0.814 52 V CB 0.791 32.803 31.823 0.315 0.000 1.040 52 V HN -0.334 7.666 8.190 0.073 0.234 0.440 53 D N 7.904 128.332 120.400 0.047 0.000 2.359 53 D HA 0.031 4.671 4.640 0.001 0.000 0.250 53 D C -1.718 174.560 176.300 -0.036 0.000 1.264 53 D CA 0.653 54.657 54.000 0.007 0.000 0.911 53 D CB 0.604 41.410 40.800 0.011 0.000 1.056 53 D HN -0.348 8.056 8.370 0.056 0.000 0.499 54 I N 4.409 124.927 120.570 -0.086 0.000 2.354 54 I HA 0.319 4.567 4.170 -0.249 -0.227 0.286 54 I C -0.232 175.783 176.117 -0.170 0.000 1.007 54 I CA -1.212 59.962 61.300 -0.211 0.000 1.167 54 I CB 1.883 39.680 38.000 -0.338 0.000 1.320 54 I HN -0.136 8.039 8.210 -0.058 0.000 0.458 55 Q N 9.093 128.794 119.800 -0.165 0.000 2.823 55 Q HA 0.146 4.438 4.340 -0.079 0.000 0.370 55 Q C -1.429 174.491 176.000 -0.133 0.000 1.110 55 Q CA -1.264 54.470 55.803 -0.114 0.000 0.990 55 Q CB -1.050 27.643 28.738 -0.075 0.000 1.383 55 Q HN 0.836 8.862 8.270 -0.184 0.133 0.430 56 c N -0.561 117.961 118.600 -0.129 0.000 2.531 56 c HA -0.202 4.504 4.570 -0.027 -0.152 0.401 56 c C 0.519 174.598 174.090 -0.017 0.000 1.473 56 c CA -1.000 55.310 56.329 -0.032 0.000 1.472 56 c CB -2.149 40.415 42.510 0.090 0.000 2.429 56 c HN -0.587 7.472 8.230 -0.154 0.078 0.620 57 c N 7.614 126.192 118.600 -0.037 0.000 2.431 57 c HA 0.373 4.930 4.570 -0.020 0.000 0.321 57 c C -0.117 173.953 174.090 -0.033 0.000 1.202 57 c CA -2.166 54.141 56.329 -0.037 0.000 1.398 57 c CB 2.717 45.192 42.510 -0.059 0.000 2.047 57 c HN 0.674 8.751 8.230 -0.055 0.119 0.465 58 S N 3.392 119.077 115.700 -0.025 0.000 2.596 58 S HA 0.240 4.682 4.470 -0.046 0.000 0.248 58 S C -0.180 174.396 174.600 -0.040 0.000 1.162 58 S CA 0.122 58.299 58.200 -0.039 0.000 1.185 58 S CB -0.665 62.511 63.200 -0.040 0.000 0.833 58 S HN 0.438 8.738 8.310 -0.017 0.000 0.472 59 T N 2.460 116.995 114.554 -0.031 0.000 2.824 59 T HA 0.128 4.465 4.350 -0.021 0.000 0.277 59 T C 0.580 175.267 174.700 -0.021 0.000 0.975 59 T CA -0.657 61.431 62.100 -0.020 0.000 0.966 59 T CB 1.018 69.883 68.868 -0.005 0.000 1.054 59 T HN -0.514 7.620 8.240 -0.034 0.085 0.533 60 D N 1.316 121.708 120.400 -0.013 0.000 2.110 60 D HA -0.011 4.617 4.640 -0.019 0.000 0.202 60 D C 0.305 176.609 176.300 0.005 0.000 0.975 60 D CA 2.465 56.459 54.000 -0.011 0.000 0.839 60 D CB 0.274 41.067 40.800 -0.011 0.000 0.996 60 D HN 0.413 8.777 8.370 -0.009 0.000 0.464 61 N N -1.660 117.050 118.700 0.016 0.000 2.839 61 N HA 0.053 4.816 4.740 0.039 0.000 0.314 61 N C -1.284 174.277 175.510 0.085 0.000 1.449 61 N CA -1.018 52.053 53.050 0.035 0.000 1.050 61 N CB -1.142 37.348 38.487 0.005 0.000 1.364 61 N HN 0.244 8.631 8.380 0.011 0.000 0.512 62 c N 1.992 120.647 118.600 0.091 0.000 2.551 62 c HA -0.075 4.589 4.570 0.157 0.000 0.369 62 c C -1.236 173.133 174.090 0.465 0.000 1.154 62 c CA 1.131 57.541 56.329 0.135 0.000 1.456 62 c CB -2.729 39.745 42.510 -0.060 0.000 2.037 62 c HN 0.044 8.248 8.230 0.053 0.058 0.547 63 N N 3.876 122.907 118.700 0.552 0.000 4.405 63 N HA 0.029 4.756 4.740 -0.023 0.000 0.139 63 N C -3.242 172.291 175.510 0.038 0.000 1.356 63 N CA -0.001 53.224 53.050 0.292 0.000 1.137 63 N CB 0.525 39.144 38.487 0.219 0.000 1.715 63 N HN 0.147 8.721 8.380 0.352 0.016 0.801 64 P HA 0.276 4.710 4.420 0.025 0.000 0.262 64 P C -1.380 176.048 177.300 0.214 0.000 1.620 64 P CA -0.149 63.016 63.100 0.109 0.000 1.089 64 P CB -1.415 30.407 31.700 0.203 0.000 1.601 65 F N 0.297 120.221 119.950 -0.044 0.000 2.157 65 F HA -0.162 4.345 4.527 -0.033 0.000 0.521 65 F C -1.361 174.391 175.800 -0.080 0.000 1.293 65 F CA -0.563 57.407 58.000 -0.049 0.000 1.669 65 F CB -0.500 38.478 39.000 -0.038 0.000 2.728 65 F HN -0.669 7.437 8.300 -0.324 0.000 0.716 66 P HA 0.114 4.496 4.420 -0.062 0.000 0.286 66 P C -1.242 176.060 177.300 0.005 0.000 1.577 66 P CA 0.070 63.160 63.100 -0.017 0.000 0.805 66 P CB -1.611 30.077 31.700 -0.020 0.000 1.706 67 T N -1.147 113.418 114.554 0.019 0.000 2.806 67 T HA 0.087 4.442 4.350 0.008 0.000 0.290 67 T C 0.057 174.735 174.700 -0.035 0.000 0.966 67 T CA -0.231 61.872 62.100 0.004 0.000 1.060 67 T CB 1.305 70.184 68.868 0.020 0.000 0.927 67 T HN -0.139 8.005 8.240 0.042 0.122 0.485 68 R N 5.783 126.268 120.500 -0.026 0.000 1.972 68 R HA 0.175 4.487 4.340 -0.047 0.000 0.125 68 R C 0.159 176.449 176.300 -0.015 0.000 1.931 68 R CA -0.591 55.491 56.100 -0.029 0.000 1.656 68 R CB -0.375 29.912 30.300 -0.022 0.000 1.368 68 R HN 0.336 8.598 8.270 -0.014 0.000 0.479 69 K N 0.570 120.965 120.400 -0.007 0.000 2.332 69 K HA -0.004 4.314 4.320 -0.004 0.000 0.246 69 K C -0.149 176.448 176.600 -0.005 0.000 1.066 69 K CA -0.165 56.119 56.287 -0.004 0.000 0.898 69 K CB 0.544 33.044 32.500 -0.000 0.000 1.192 69 K HN -0.117 8.129 8.250 -0.006 0.000 0.509 70 R N -1.766 118.731 120.500 -0.004 0.000 4.109 70 R HA 0.237 4.575 4.340 -0.004 0.000 0.101 70 R C -1.868 174.429 176.300 -0.005 0.000 0.690 70 R CA 0.235 56.332 56.100 -0.005 0.000 1.473 70 R CB -0.335 29.960 30.300 -0.009 0.000 1.608 70 R HN 0.286 8.554 8.270 -0.003 0.000 0.431 71 P HA 0.000 4.416 4.420 -0.006 0.000 0.000 71 P CA 0.000 63.097 63.100 -0.005 0.000 0.000 71 P CB 0.000 31.697 31.700 -0.005 0.000 0.000