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 2bzt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGLKWTDSRE IGEALYDAYP DLDPKTVRFT DMHQWICDLE DFDDDPQASN DATA SEQUENCE EKILEAILLV WLDEAE 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 4.410 4.480 -0.117 0.000 0.227 1 M C 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 G N 1.353 110.054 108.800 -0.164 0.000 3.212 2 G HA2 0.636 4.690 3.960 -0.198 0.000 0.188 2 G HA3 0.636 4.534 3.960 -0.104 0.000 0.188 2 G C -1.886 172.930 174.900 -0.140 0.000 1.254 2 G CA -1.020 43.987 45.100 -0.154 0.000 0.957 2 G HN 0.035 8.242 8.290 -0.209 -0.042 0.596 3 L N 1.513 122.675 121.223 -0.101 0.000 2.584 3 L HA -0.115 4.202 4.340 -0.039 0.000 0.272 3 L C -0.197 176.593 176.870 -0.134 0.000 1.195 3 L CA 0.774 55.584 54.840 -0.050 0.000 0.920 3 L CB -0.259 41.828 42.059 0.047 0.000 1.173 3 L HN -0.262 7.923 8.230 -0.076 0.000 0.489 4 K N 2.650 122.989 120.400 -0.101 0.000 2.123 4 K HA 0.157 4.439 4.320 -0.257 -0.115 0.259 4 K C 0.852 177.453 176.600 0.001 0.000 0.960 4 K CA -1.656 54.559 56.287 -0.120 0.000 0.872 4 K CB 0.869 33.345 32.500 -0.041 0.000 1.079 4 K HN 0.034 8.256 8.250 -0.047 0.000 0.440 5 W N 4.356 125.739 121.300 0.139 0.000 2.335 5 W HA -0.399 4.343 4.660 0.137 0.000 0.311 5 W C 1.137 177.697 176.519 0.068 0.000 1.213 5 W CA 2.561 59.976 57.345 0.116 0.000 1.274 5 W CB -0.003 29.519 29.460 0.103 0.000 1.148 5 W HN 0.472 8.922 8.180 -0.051 -0.300 0.498 6 T N -4.273 110.452 114.554 0.285 0.000 2.881 6 T HA -0.198 4.248 4.350 0.161 0.000 0.270 6 T C 0.792 175.569 174.700 0.129 0.000 1.068 6 T CA 3.027 65.228 62.100 0.168 0.000 1.131 6 T CB -0.151 68.787 68.868 0.117 0.000 0.871 6 T HN -0.090 8.316 8.240 0.277 0.000 0.479 7 D N 3.578 124.049 120.400 0.117 0.000 2.994 7 D HA 0.194 4.877 4.640 0.072 0.000 0.240 7 D C 0.117 176.479 176.300 0.102 0.000 1.195 7 D CA 0.207 54.257 54.000 0.083 0.000 0.957 7 D CB -1.172 39.657 40.800 0.048 0.000 1.105 7 D HN -0.666 7.638 8.370 0.124 0.141 0.477 8 S N 0.440 116.216 115.700 0.126 0.000 2.423 8 S HA -0.355 4.224 4.470 0.183 0.000 0.231 8 S C 1.387 176.051 174.600 0.108 0.000 1.014 8 S CA 3.492 61.778 58.200 0.144 0.000 0.965 8 S CB 0.434 63.721 63.200 0.145 0.000 0.785 8 S HN -0.007 8.302 8.310 0.120 0.073 0.495 9 R N 2.379 122.929 120.500 0.084 0.000 2.066 9 R HA -0.339 4.048 4.340 0.079 0.000 0.232 9 R C 1.718 178.051 176.300 0.056 0.000 1.131 9 R CA 3.993 60.135 56.100 0.070 0.000 0.955 9 R CB -0.279 30.056 30.300 0.058 0.000 0.851 9 R HN 0.405 8.689 8.270 0.080 0.034 0.432 10 E N -1.295 118.933 120.200 0.047 0.000 2.160 10 E HA -0.283 4.239 4.350 0.027 -0.156 0.195 10 E C 2.566 179.179 176.600 0.022 0.000 0.991 10 E CA 2.814 59.232 56.400 0.030 0.000 0.810 10 E CB -0.472 29.241 29.700 0.022 0.000 0.742 10 E HN -0.185 8.205 8.360 0.050 0.000 0.466 11 I N -0.738 119.855 120.570 0.037 0.000 2.286 11 I HA -0.386 3.788 4.170 0.007 0.000 0.245 11 I C 2.050 178.157 176.117 -0.016 0.000 1.104 11 I CA 3.325 64.640 61.300 0.026 0.000 1.397 11 I CB -0.381 37.667 38.000 0.080 0.000 1.072 11 I HN -0.720 7.423 8.210 0.058 0.102 0.417 12 G N -0.300 108.512 108.800 0.020 0.000 2.440 12 G HA2 -0.380 3.624 3.960 0.075 0.000 0.218 12 G HA3 -0.380 3.549 3.960 -0.052 0.000 0.218 12 G C 1.100 175.965 174.900 -0.058 0.000 1.154 12 G CA 2.278 47.375 45.100 -0.004 0.000 0.767 12 G HN 0.434 8.576 8.290 0.061 0.184 0.552 13 E N 2.191 122.397 120.200 0.011 0.000 2.106 13 E HA -0.396 4.027 4.350 0.122 0.000 0.192 13 E C 2.402 178.991 176.600 -0.017 0.000 0.984 13 E CA 2.645 59.072 56.400 0.046 0.000 0.806 13 E CB -0.144 29.588 29.700 0.053 0.000 0.750 13 E HN 0.121 8.498 8.360 0.028 0.000 0.458 14 A N 0.301 123.086 122.820 -0.058 0.000 1.908 14 A HA -0.242 4.033 4.320 -0.075 0.000 0.218 14 A C 2.188 179.676 177.584 -0.159 0.000 1.181 14 A CA 3.138 55.123 52.037 -0.087 0.000 0.627 14 A CB -0.820 18.146 19.000 -0.057 0.000 0.818 14 A HN -0.110 7.939 8.150 -0.038 0.078 0.445 15 L N -2.573 118.477 121.223 -0.288 0.000 2.056 15 L HA -0.389 3.800 4.340 -0.251 0.000 0.207 15 L C 2.066 178.633 176.870 -0.504 0.000 1.078 15 L CA 3.063 57.566 54.840 -0.562 0.000 0.749 15 L CB -0.309 41.006 42.059 -1.241 0.000 0.901 15 L HN 0.158 8.148 8.230 -0.267 0.080 0.433 16 Y N -0.654 119.331 120.300 -0.524 0.000 2.314 16 Y HA -0.272 4.442 4.550 0.274 0.000 0.293 16 Y C 1.512 177.412 175.900 -0.001 0.000 1.129 16 Y CA 1.712 59.786 58.100 -0.043 0.000 1.201 16 Y CB 0.110 38.631 38.460 0.101 0.000 0.999 16 Y HN -0.015 8.074 8.280 -0.319 0.000 0.541 17 D N -0.176 120.122 120.400 -0.169 0.000 2.097 17 D HA -0.200 4.255 4.640 -0.307 0.000 0.197 17 D C 0.973 177.111 176.300 -0.270 0.000 0.984 17 D CA 2.301 56.161 54.000 -0.233 0.000 0.826 17 D CB 0.752 41.469 40.800 -0.138 0.000 0.973 17 D HN 0.016 8.134 8.370 -0.086 0.200 0.460 18 A N -2.090 120.553 122.820 -0.295 0.000 1.975 18 A HA -0.068 4.001 4.320 -0.418 0.000 0.215 18 A C 0.509 177.692 177.584 -0.668 0.000 1.170 18 A CA 1.754 53.489 52.037 -0.502 0.000 0.656 18 A CB 1.313 19.944 19.000 -0.615 0.000 0.821 18 A HN -0.389 7.616 8.150 -0.242 0.000 0.449 19 Y N -3.892 116.348 120.300 -0.101 0.000 2.562 19 Y HA 0.436 4.957 4.550 -0.048 0.000 0.363 19 Y C -1.402 174.609 175.900 0.185 0.000 0.991 19 Y CA -3.295 54.817 58.100 0.020 0.000 1.121 19 Y CB -0.186 38.325 38.460 0.085 0.000 1.159 19 Y HN -0.240 7.877 8.280 -0.096 0.105 0.651 20 P HA 0.004 4.558 4.420 0.223 0.000 0.241 20 P C -1.002 176.406 177.300 0.181 0.000 1.191 20 P CA 0.768 63.893 63.100 0.041 0.000 0.771 20 P CB 0.248 31.756 31.700 -0.320 0.000 0.929 21 D N -2.347 118.141 120.400 0.145 0.000 2.323 21 D HA -0.060 4.631 4.640 0.086 0.000 0.209 21 D C -0.450 175.916 176.300 0.111 0.000 0.973 21 D CA 1.013 55.076 54.000 0.105 0.000 0.874 21 D CB 0.084 40.923 40.800 0.065 0.000 0.930 21 D HN 0.273 8.658 8.370 0.141 0.070 0.521 22 L N -0.178 121.148 121.223 0.172 0.000 2.325 22 L HA 0.077 4.429 4.340 0.021 0.000 0.279 22 L C -1.422 175.424 176.870 -0.041 0.000 1.054 22 L CA -0.432 54.449 54.840 0.067 0.000 0.804 22 L CB 1.229 43.327 42.059 0.065 0.000 1.200 22 L HN -0.897 7.345 8.230 0.289 0.162 0.436 23 D N 1.778 122.101 120.400 -0.128 0.000 2.313 23 D HA 0.262 4.788 4.640 -0.191 0.000 0.239 23 D C -0.332 175.730 176.300 -0.398 0.000 1.142 23 D CA -3.068 50.807 54.000 -0.208 0.000 0.847 23 D CB 2.072 42.802 40.800 -0.118 0.000 1.082 23 D HN 0.303 8.621 8.370 -0.086 0.000 0.480 24 P HA -0.091 3.707 4.420 -1.038 0.000 0.234 24 P C -0.928 176.160 177.300 -0.354 0.000 1.167 24 P CA 1.268 63.916 63.100 -0.754 0.000 0.763 24 P CB 0.294 31.506 31.700 -0.812 0.000 0.835 25 K N -4.108 116.142 120.400 -0.249 0.000 2.137 25 K HA -0.134 4.092 4.320 -0.156 0.000 0.202 25 K C 1.390 177.895 176.600 -0.157 0.000 1.052 25 K CA 1.662 57.848 56.287 -0.167 0.000 0.961 25 K CB 0.148 32.574 32.500 -0.122 0.000 0.741 25 K HN -0.455 7.889 8.250 -0.250 -0.244 0.452 26 T N -4.844 109.620 114.554 -0.150 0.000 3.085 26 T HA -0.128 4.159 4.350 -0.105 0.000 0.263 26 T C 0.506 175.138 174.700 -0.114 0.000 1.127 26 T CA 1.127 63.160 62.100 -0.112 0.000 1.103 26 T CB 0.498 69.322 68.868 -0.074 0.000 0.921 26 T HN -0.383 8.007 8.240 -0.163 -0.247 0.510 27 V N 3.632 123.454 119.914 -0.154 0.000 2.427 27 V HA -0.149 3.936 4.120 -0.059 0.000 0.268 27 V C -0.727 175.261 176.094 -0.177 0.000 1.046 27 V CA 0.084 62.312 62.300 -0.120 0.000 0.970 27 V CB -0.539 31.209 31.823 -0.125 0.000 1.001 27 V HN -0.740 7.158 8.190 -0.214 0.164 0.476 28 R N 6.479 126.856 120.500 -0.205 0.000 2.541 28 R HA 0.101 4.162 4.340 -0.464 0.000 0.254 28 R C 1.334 177.505 176.300 -0.215 0.000 1.130 28 R CA -1.245 54.666 56.100 -0.316 0.000 1.152 28 R CB 1.095 31.235 30.300 -0.266 0.000 1.222 28 R HN -0.183 8.228 8.270 -0.180 -0.250 0.579 29 F N 0.060 119.966 119.950 -0.074 0.000 2.134 29 F HA -0.178 4.327 4.527 -0.037 0.000 0.299 29 F C 1.846 177.586 175.800 -0.099 0.000 1.097 29 F CA 3.367 61.323 58.000 -0.073 0.000 1.264 29 F CB -1.650 37.296 39.000 -0.090 0.000 1.001 29 F HN 0.419 8.328 8.300 -0.652 0.000 0.479 30 T N 0.951 115.531 114.554 0.043 0.000 2.652 30 T HA -0.418 3.938 4.350 0.009 0.000 0.267 30 T C 1.447 176.044 174.700 -0.171 0.000 1.039 30 T CA 4.962 67.039 62.100 -0.037 0.000 1.153 30 T CB -1.127 67.703 68.868 -0.063 0.000 0.863 30 T HN 0.104 8.359 8.240 0.024 0.000 0.428 31 D N 1.585 121.797 120.400 -0.314 0.000 2.117 31 D HA -0.271 4.116 4.640 -0.702 -0.168 0.197 31 D C 2.156 177.794 176.300 -1.103 0.000 0.987 31 D CA 3.280 56.843 54.000 -0.729 0.000 0.829 31 D CB -0.483 39.915 40.800 -0.671 0.000 0.961 31 D HN -0.044 8.184 8.370 -0.236 0.000 0.460 32 M N 0.185 119.490 119.600 -0.491 0.000 2.117 32 M HA -0.343 4.111 4.480 -0.042 0.000 0.262 32 M C 1.443 177.704 176.300 -0.065 0.000 1.065 32 M CA 2.600 57.832 55.300 -0.114 0.000 1.114 32 M CB -0.457 32.288 32.600 0.243 0.000 1.361 32 M HN -0.146 7.981 8.290 -0.271 0.000 0.408 33 H N -0.468 118.520 119.070 -0.136 0.000 2.456 33 H HA -0.396 4.155 4.556 -0.009 0.000 0.296 33 H C 2.388 177.641 175.328 -0.124 0.000 1.079 33 H CA 4.297 60.295 56.048 -0.083 0.000 1.322 33 H CB 0.444 30.158 29.762 -0.080 0.000 1.388 33 H HN 0.216 8.521 8.280 0.042 0.000 0.538 34 Q N -1.212 118.402 119.800 -0.310 0.000 2.046 34 Q HA -0.335 3.862 4.340 -0.239 0.000 0.200 34 Q C 2.685 178.594 176.000 -0.151 0.000 0.975 34 Q CA 3.118 58.736 55.803 -0.309 0.000 0.836 34 Q CB -0.114 28.377 28.738 -0.412 0.000 0.896 34 Q HN -0.336 7.579 8.270 -0.363 0.137 0.428 35 W N -2.301 118.963 121.300 -0.060 0.000 2.443 35 W HA -0.083 4.570 4.660 -0.011 0.000 0.296 35 W C 2.206 178.690 176.519 -0.058 0.000 1.202 35 W CA 0.785 58.105 57.345 -0.041 0.000 1.312 35 W CB -0.320 29.079 29.460 -0.101 0.000 1.120 35 W HN -0.624 7.251 8.180 -0.508 0.000 0.536 36 I N -1.521 119.095 120.570 0.076 0.000 2.394 36 I HA -0.340 3.819 4.170 -0.019 0.000 0.251 36 I C 0.206 176.070 176.117 -0.423 0.000 1.136 36 I CA 2.552 63.789 61.300 -0.104 0.000 1.425 36 I CB -0.399 37.574 38.000 -0.045 0.000 1.079 36 I HN 0.299 8.550 8.210 0.069 0.000 0.425 37 C N -3.432 115.600 119.300 -0.448 0.000 2.514 37 C HA -0.162 3.829 4.460 -0.781 0.000 0.271 37 C C 0.762 175.721 174.990 -0.052 0.000 1.399 37 C CA 0.796 59.556 59.018 -0.430 0.000 1.765 37 C CB -0.286 27.167 27.740 -0.478 0.000 1.893 37 C HN -0.279 7.611 8.230 -0.379 0.113 0.531 38 D N -0.881 119.518 120.400 -0.003 0.000 2.323 38 D HA -0.063 4.628 4.640 0.085 0.000 0.209 38 D C 0.317 176.685 176.300 0.113 0.000 0.973 38 D CA 0.880 54.935 54.000 0.092 0.000 0.874 38 D CB 0.616 41.511 40.800 0.157 0.000 0.930 38 D HN -0.708 7.469 8.370 -0.026 0.178 0.521 39 L N 0.030 121.318 121.223 0.109 0.000 2.559 39 L HA -0.163 4.235 4.340 0.097 0.000 0.274 39 L C 0.188 177.136 176.870 0.130 0.000 1.205 39 L CA 0.480 55.390 54.840 0.116 0.000 0.907 39 L CB 0.254 42.378 42.059 0.109 0.000 1.153 39 L HN -0.670 7.440 8.230 0.062 0.157 0.490 40 E N 3.439 123.684 120.200 0.075 0.000 2.208 40 E HA -0.230 4.153 4.350 0.056 0.000 0.193 40 E C 0.454 177.073 176.600 0.032 0.000 0.988 40 E CA 2.276 58.705 56.400 0.048 0.000 0.828 40 E CB 0.124 29.837 29.700 0.022 0.000 0.763 40 E HN 0.321 8.715 8.360 0.057 0.000 0.478 41 D N -2.116 118.306 120.400 0.037 0.000 2.323 41 D HA -0.085 4.544 4.640 -0.018 0.000 0.209 41 D C -0.215 176.092 176.300 0.013 0.000 0.973 41 D CA 0.444 54.449 54.000 0.009 0.000 0.874 41 D CB 0.033 40.834 40.800 0.003 0.000 0.930 41 D HN -0.278 8.093 8.370 0.047 0.027 0.521 42 F N -0.173 119.721 119.950 -0.094 0.000 2.578 42 F HA -0.260 4.152 4.527 -0.192 0.000 0.381 42 F C -1.880 173.831 175.800 -0.149 0.000 1.069 42 F CA 1.022 58.930 58.000 -0.154 0.000 1.231 42 F CB 0.454 39.359 39.000 -0.159 0.000 1.086 42 F HN -0.564 7.698 8.300 0.192 0.154 0.564 43 D N 8.061 127.891 120.400 -0.949 0.000 2.362 43 D HA 0.085 4.167 4.640 -0.930 0.000 0.232 43 D C -2.253 173.602 176.300 -0.740 0.000 1.329 43 D CA 0.286 53.801 54.000 -0.808 0.000 0.944 43 D CB 1.892 42.468 40.800 -0.373 0.000 1.471 43 D HN -0.343 7.612 8.370 -0.790 -0.059 0.533 44 D N 3.402 123.256 120.400 -0.911 0.000 2.429 44 D HA 0.100 4.546 4.640 -0.324 0.000 0.108 44 D C -2.147 174.007 176.300 -0.243 0.000 1.418 44 D CA 0.394 54.099 54.000 -0.491 0.000 1.442 44 D CB 1.505 41.988 40.800 -0.529 0.000 2.234 44 D HN -0.172 7.431 8.370 -1.280 0.000 0.196 45 D N -1.067 119.311 120.400 -0.036 0.000 2.616 45 D HA 0.383 5.099 4.640 0.127 0.000 0.238 45 D C -1.593 175.093 176.300 0.643 0.000 1.354 45 D CA -2.549 51.612 54.000 0.268 0.000 0.970 45 D CB 2.459 43.446 40.800 0.311 0.000 1.369 45 D HN -0.182 8.114 8.370 -0.123 0.000 0.585 46 P HA -0.104 4.873 4.420 0.928 0.000 0.226 46 P C 0.003 177.620 177.300 0.529 0.000 1.153 46 P CA 1.629 65.114 63.100 0.642 0.000 0.777 46 P CB 0.665 32.605 31.700 0.400 0.000 0.794 47 Q N -1.799 118.211 119.800 0.350 0.000 2.390 47 Q HA 0.041 4.477 4.340 0.160 0.000 0.216 47 Q C 1.627 177.670 176.000 0.071 0.000 0.916 47 Q CA 0.671 56.580 55.803 0.177 0.000 0.911 47 Q CB 0.768 29.578 28.738 0.119 0.000 1.035 47 Q HN -0.153 8.513 8.270 0.343 -0.190 0.541 48 A N 1.983 124.880 122.820 0.128 0.000 2.958 48 A HA 0.019 4.297 4.320 -0.069 0.000 0.247 48 A C -1.181 176.199 177.584 -0.340 0.000 1.679 48 A CA -0.561 51.463 52.037 -0.023 0.000 1.345 48 A CB -1.756 17.293 19.000 0.082 0.000 1.013 48 A HN 0.341 9.089 8.150 0.259 -0.442 0.641 49 S N 1.956 117.375 115.700 -0.469 0.000 3.965 49 S HA 0.091 3.654 4.470 -1.512 0.000 0.195 49 S C -1.035 173.183 174.600 -0.637 0.000 1.449 49 S CA -1.265 56.391 58.200 -0.907 0.000 0.965 49 S CB -1.320 61.321 63.200 -0.932 0.000 1.459 49 S HN -0.073 7.952 8.310 -0.284 0.115 0.476 50 N N 3.496 121.893 118.700 -0.504 0.000 2.283 50 N HA -0.258 4.304 4.740 -0.297 0.000 0.236 50 N C 0.898 176.156 175.510 -0.419 0.000 1.252 50 N CA 0.434 53.268 53.050 -0.360 0.000 0.856 50 N CB 0.455 38.785 38.487 -0.260 0.000 1.099 50 N HN -0.554 7.454 8.380 -0.504 0.070 0.444 51 E N 2.948 122.925 120.200 -0.371 0.000 2.049 51 E HA -0.435 3.538 4.350 -0.629 0.000 0.198 51 E C 1.576 177.837 176.600 -0.565 0.000 1.007 51 E CA 4.088 60.185 56.400 -0.505 0.000 0.809 51 E CB -0.089 29.394 29.700 -0.361 0.000 0.749 51 E HN 0.518 8.706 8.360 -0.287 0.000 0.450 52 K N -1.716 118.476 120.400 -0.346 0.000 2.283 52 K HA -0.157 4.007 4.320 -0.261 0.000 0.202 52 K C 2.123 178.589 176.600 -0.224 0.000 1.048 52 K CA 2.400 58.537 56.287 -0.249 0.000 0.948 52 K CB -1.091 31.323 32.500 -0.143 0.000 0.742 52 K HN 0.311 8.395 8.250 -0.276 0.000 0.458 53 I N 0.114 120.520 120.570 -0.272 0.000 2.142 53 I HA -0.356 3.750 4.170 -0.106 0.000 0.240 53 I C 1.950 177.937 176.117 -0.216 0.000 1.078 53 I CA 2.923 64.082 61.300 -0.236 0.000 1.343 53 I CB -0.849 36.892 38.000 -0.431 0.000 1.046 53 I HN -0.902 6.990 8.210 -0.315 0.129 0.405 54 L N -1.787 119.209 121.223 -0.377 0.000 2.141 54 L HA -0.381 3.909 4.340 -0.084 0.000 0.209 54 L C 2.532 179.314 176.870 -0.147 0.000 1.094 54 L CA 2.999 57.684 54.840 -0.259 0.000 0.763 54 L CB -0.647 41.186 42.059 -0.378 0.000 0.908 54 L HN -0.197 7.731 8.230 -0.503 0.000 0.437 55 E N -0.111 119.853 120.200 -0.392 0.000 2.077 55 E HA -0.418 4.148 4.350 0.361 0.000 0.193 55 E C 2.017 178.670 176.600 0.089 0.000 0.989 55 E CA 3.410 59.767 56.400 -0.072 0.000 0.800 55 E CB -0.021 29.571 29.700 -0.181 0.000 0.746 55 E HN 0.476 8.287 8.360 -0.590 0.195 0.452 56 A N -0.769 122.066 122.820 0.025 0.000 1.908 56 A HA -0.248 4.117 4.320 0.075 0.000 0.218 56 A C 2.369 180.032 177.584 0.132 0.000 1.181 56 A CA 3.192 55.273 52.037 0.074 0.000 0.627 56 A CB -0.763 18.270 19.000 0.054 0.000 0.818 56 A HN 0.002 8.013 8.150 -0.053 0.107 0.445 57 I N -1.802 118.863 120.570 0.158 0.000 2.315 57 I HA -0.346 3.939 4.170 0.191 0.000 0.248 57 I C 2.061 178.359 176.117 0.301 0.000 1.117 57 I CA 3.434 64.863 61.300 0.216 0.000 1.404 57 I CB -0.225 37.919 38.000 0.240 0.000 1.071 57 I HN -0.646 7.551 8.210 0.120 0.085 0.419 58 L N 0.531 121.949 121.223 0.326 0.000 2.056 58 L HA -0.329 4.310 4.340 0.499 0.000 0.207 58 L C 1.634 178.673 176.870 0.282 0.000 1.078 58 L CA 2.805 57.871 54.840 0.375 0.000 0.749 58 L CB -0.773 41.523 42.059 0.394 0.000 0.901 58 L HN 0.065 8.380 8.230 0.284 0.086 0.433 59 L N -1.810 119.543 121.223 0.216 0.000 2.083 59 L HA -0.359 4.055 4.340 0.123 0.000 0.209 59 L C 2.733 179.693 176.870 0.149 0.000 1.083 59 L CA 3.423 58.353 54.840 0.149 0.000 0.752 59 L CB -0.415 41.713 42.059 0.116 0.000 0.899 59 L HN 0.376 8.627 8.230 0.218 0.110 0.433 60 V N -0.968 119.050 119.914 0.174 0.000 2.667 60 V HA -0.351 3.839 4.120 0.116 0.000 0.252 60 V C 0.711 176.939 176.094 0.223 0.000 1.065 60 V CA 3.284 65.678 62.300 0.157 0.000 1.083 60 V CB 0.206 32.109 31.823 0.133 0.000 0.692 60 V HN -0.130 8.170 8.190 0.184 0.000 0.468 61 W N 0.685 122.026 121.300 0.068 0.000 2.358 61 W HA -0.204 4.497 4.660 0.068 0.000 0.303 61 W C 1.473 177.984 176.519 -0.014 0.000 1.208 61 W CA 2.198 59.581 57.345 0.063 0.000 1.274 61 W CB -0.656 28.880 29.460 0.127 0.000 1.138 61 W HN -0.300 8.026 8.180 0.406 0.097 0.515 62 L N -2.187 119.144 121.223 0.180 0.000 2.042 62 L HA -0.616 3.680 4.340 -0.073 0.000 0.210 62 L C 2.146 179.019 176.870 0.004 0.000 1.076 62 L CA 3.740 58.590 54.840 0.015 0.000 0.749 62 L CB -0.889 41.177 42.059 0.012 0.000 0.893 62 L HN 0.199 8.566 8.230 0.228 0.000 0.432 63 D N -1.570 118.856 120.400 0.043 0.000 2.097 63 D HA -0.251 4.390 4.640 0.001 0.000 0.195 63 D C 1.926 178.206 176.300 -0.035 0.000 0.989 63 D CA 2.984 56.992 54.000 0.013 0.000 0.827 63 D CB 0.042 40.866 40.800 0.040 0.000 0.966 63 D HN -0.394 7.935 8.370 0.089 0.094 0.456 64 E N -1.022 119.152 120.200 -0.042 0.000 2.072 64 E HA -0.161 4.127 4.350 -0.103 0.000 0.190 64 E C 1.878 178.135 176.600 -0.571 0.000 0.982 64 E CA 1.222 57.514 56.400 -0.179 0.000 0.803 64 E CB 0.069 29.728 29.700 -0.067 0.000 0.755 64 E HN -0.266 8.120 8.360 0.043 0.000 0.453 65 A N -0.911 121.562 122.820 -0.578 0.000 1.902 65 A HA -0.206 3.016 4.320 -1.831 0.000 0.217 65 A C 0.535 177.930 177.584 -0.315 0.000 1.181 65 A CA 2.325 53.924 52.037 -0.730 0.000 0.623 65 A CB 0.416 19.280 19.000 -0.228 0.000 0.818 65 A HN 0.190 8.105 8.150 -0.213 0.107 0.443 66 E N 0.000 120.095 120.200 -0.175 0.000 2.725 66 E HA 0.000 4.315 4.350 -0.058 0.000 0.291 66 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 66 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 66 E HN 0.000 8.263 8.360 -0.162 0.000 0.440