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 1w6b_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITcYKTPIPI TSETcAPGQN LcYTKTWcDA WcGSRGKVIE LGcAATcPTV DATA SEQUENCE ESYQDIKccS TDDcNPHPKQ KRP 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 4.131 4.170 -0.064 0.000 0.000 1 I C 0.000 176.069 176.117 -0.080 0.000 0.000 1 I CA 0.000 61.263 61.300 -0.061 0.000 0.000 1 I CB 0.000 37.967 38.000 -0.055 0.000 0.000 2 T N 1.609 116.093 114.554 -0.116 0.000 2.916 2 T HA 0.740 5.140 4.350 -0.123 -0.125 0.292 2 T C -1.265 173.299 174.700 -0.226 0.000 1.064 2 T CA -2.142 59.864 62.100 -0.156 0.000 1.011 2 T CB 2.715 71.480 68.868 -0.172 0.000 1.152 2 T HN 0.116 8.283 8.240 -0.121 0.000 0.510 3 c N -1.943 116.504 118.600 -0.254 0.000 3.241 3 c HA 0.221 4.566 4.570 -0.375 0.000 0.312 3 c C -1.677 172.243 174.090 -0.282 0.000 1.350 3 c CA -0.618 55.535 56.329 -0.294 0.000 1.415 3 c CB 3.884 46.278 42.510 -0.194 0.000 1.770 3 c HN 0.177 8.284 8.230 -0.205 0.000 0.466 4 Y N 0.977 121.235 120.300 -0.070 0.000 2.320 4 Y HA 0.583 5.389 4.550 -0.046 -0.283 0.334 4 Y C 0.814 176.674 175.900 -0.066 0.000 1.055 4 Y CA -0.763 57.305 58.100 -0.053 0.000 1.143 4 Y CB 1.295 39.737 38.460 -0.030 0.000 1.193 4 Y HN -0.280 7.922 8.280 -0.131 0.000 0.477 5 K N 2.920 123.397 120.400 0.128 0.000 2.140 5 K HA 0.040 4.356 4.320 -0.006 0.000 0.237 5 K C 0.174 176.809 176.600 0.057 0.000 1.045 5 K CA -1.006 55.306 56.287 0.042 0.000 0.896 5 K CB 0.891 33.404 32.500 0.023 0.000 1.122 5 K HN -0.246 8.105 8.250 0.168 0.000 0.503 6 T N 0.586 115.164 114.554 0.040 0.000 2.953 6 T HA 0.194 4.664 4.350 0.199 0.000 0.247 6 T C -1.818 172.848 174.700 -0.058 0.000 1.029 6 T CA 2.314 64.457 62.100 0.071 0.000 1.144 6 T CB -0.294 68.632 68.868 0.096 0.000 0.870 6 T HN 0.186 8.438 8.240 0.021 0.000 0.446 7 P HA -0.081 4.298 4.420 -0.068 0.000 0.271 7 P C 0.622 177.856 177.300 -0.111 0.000 1.212 7 P CA -0.074 62.986 63.100 -0.067 0.000 0.788 7 P CB 0.587 32.268 31.700 -0.031 0.000 0.865 8 I N -1.086 119.421 120.570 -0.105 0.000 2.113 8 I HA -0.291 3.787 4.170 -0.153 0.000 0.242 8 I C 0.409 176.469 176.117 -0.095 0.000 1.057 8 I CA 3.782 65.015 61.300 -0.111 0.000 1.314 8 I CB -2.595 35.361 38.000 -0.073 0.000 1.022 8 I HN 0.243 8.404 8.210 -0.082 0.000 0.408 9 P HA -0.005 4.386 4.420 -0.049 0.000 0.261 9 P C -0.915 176.361 177.300 -0.040 0.000 1.650 9 P CA -1.199 61.874 63.100 -0.045 0.000 0.846 9 P CB -1.954 29.731 31.700 -0.025 0.000 1.758 10 I N 2.025 122.552 120.570 -0.072 0.000 3.197 10 I HA -0.327 3.838 4.170 -0.008 0.000 0.293 10 I C 0.043 176.154 176.117 -0.011 0.000 1.227 10 I CA 1.634 62.900 61.300 -0.056 0.000 1.369 10 I CB -0.605 37.311 38.000 -0.140 0.000 1.441 10 I HN -0.169 7.850 8.210 -0.103 0.129 0.539 11 T N 6.789 121.406 114.554 0.106 0.000 2.930 11 T HA 0.252 4.712 4.350 0.183 0.000 0.290 11 T C -1.317 173.572 174.700 0.314 0.000 1.052 11 T CA -2.418 59.792 62.100 0.183 0.000 1.017 11 T CB 2.661 71.579 68.868 0.082 0.000 1.137 11 T HN -0.263 8.033 8.240 0.094 0.000 0.511 12 S N 2.107 117.953 115.700 0.243 0.000 2.457 12 S HA 0.418 5.057 4.470 -0.143 -0.255 0.289 12 S C -0.142 174.436 174.600 -0.036 0.000 1.163 12 S CA -0.826 57.360 58.200 -0.023 0.000 1.078 12 S CB 1.006 64.115 63.200 -0.152 0.000 0.987 12 S HN 0.101 8.552 8.310 0.235 0.000 0.482 13 E N 7.630 127.787 120.200 -0.073 0.000 2.383 13 E HA 0.336 4.663 4.350 -0.039 0.000 0.275 13 E C -1.374 175.185 176.600 -0.068 0.000 0.918 13 E CA -1.555 54.815 56.400 -0.050 0.000 0.764 13 E CB 3.363 33.048 29.700 -0.025 0.000 1.252 13 E HN 0.124 8.415 8.360 -0.114 0.000 0.449 14 T N 3.141 117.665 114.554 -0.050 0.000 2.898 14 T HA 0.349 4.934 4.350 -0.062 -0.272 0.301 14 T C 0.756 175.432 174.700 -0.040 0.000 1.049 14 T CA 1.150 63.221 62.100 -0.048 0.000 1.095 14 T CB 0.550 69.397 68.868 -0.035 0.000 0.976 14 T HN 0.141 8.358 8.240 -0.038 0.000 0.539 15 c N 4.358 122.934 118.600 -0.039 0.000 2.480 15 c HA 0.007 4.560 4.570 -0.029 0.000 0.344 15 c C 0.153 174.233 174.090 -0.015 0.000 1.380 15 c CA -1.356 54.956 56.329 -0.028 0.000 2.386 15 c CB 0.225 42.719 42.510 -0.027 0.000 2.210 15 c HN -0.019 8.186 8.230 -0.043 0.000 0.640 16 A N 1.308 124.124 122.820 -0.006 0.000 2.287 16 A HA 0.143 4.462 4.320 -0.002 0.000 0.273 16 A C -1.941 175.643 177.584 -0.001 0.000 1.091 16 A CA -1.278 50.759 52.037 -0.001 0.000 0.817 16 A CB -0.502 18.502 19.000 0.007 0.000 1.069 16 A HN 0.190 8.338 8.150 -0.003 0.000 0.492 17 P HA -0.152 4.266 4.420 -0.003 0.000 0.263 17 P C 0.474 177.775 177.300 0.002 0.000 1.195 17 P CA 1.117 64.216 63.100 -0.001 0.000 0.762 17 P CB -0.376 31.324 31.700 0.000 0.000 0.799 18 G N 3.354 112.154 108.800 0.000 0.000 2.307 18 G HA2 -0.274 3.688 3.960 0.004 0.000 0.210 18 G HA3 -0.274 3.686 3.960 0.001 0.000 0.210 18 G C -0.360 174.542 174.900 0.004 0.000 1.005 18 G CA -0.281 44.821 45.100 0.002 0.000 0.634 18 G HN 0.328 8.617 8.290 -0.002 0.000 0.496 19 Q N 1.298 121.100 119.800 0.004 0.000 2.407 19 Q HA 0.102 4.450 4.340 0.012 0.000 0.214 19 Q C -1.099 174.900 176.000 -0.002 0.000 1.043 19 Q CA -0.262 55.545 55.803 0.006 0.000 0.983 19 Q CB 0.609 29.352 28.738 0.008 0.000 1.211 19 Q HN -0.365 7.831 8.270 0.003 0.075 0.564 20 N N -1.962 116.737 118.700 -0.002 0.000 1.837 20 N HA -0.007 4.722 4.740 -0.017 0.000 0.228 20 N C -1.825 173.677 175.510 -0.012 0.000 1.442 20 N CA 0.599 53.643 53.050 -0.010 0.000 0.706 20 N CB 3.020 41.502 38.487 -0.008 0.000 1.030 20 N HN -0.004 8.379 8.380 0.006 0.000 0.553 21 L N -1.764 119.458 121.223 -0.001 0.000 2.333 21 L HA 0.535 4.967 4.340 -0.015 -0.101 0.263 21 L C -1.828 175.043 176.870 0.000 0.000 1.014 21 L CA -1.420 53.421 54.840 0.001 0.000 0.820 21 L CB 4.614 46.685 42.059 0.020 0.000 1.352 21 L HN -0.558 7.677 8.230 0.009 0.000 0.421 22 c N -1.675 116.914 118.600 -0.019 0.000 2.493 22 c HA 0.745 5.404 4.570 -0.105 -0.151 0.326 22 c C -0.853 173.232 174.090 -0.010 0.000 1.200 22 c CA -1.967 54.319 56.329 -0.073 0.000 1.739 22 c CB 1.432 43.868 42.510 -0.123 0.000 2.300 22 c HN 0.901 9.120 8.230 -0.018 0.000 0.500 23 Y N -2.564 117.703 120.300 -0.055 0.000 2.499 23 Y HA 0.891 5.587 4.550 -0.072 -0.189 0.347 23 Y C -1.701 174.142 175.900 -0.096 0.000 0.987 23 Y CA -3.095 54.960 58.100 -0.074 0.000 1.044 23 Y CB 2.474 40.887 38.460 -0.078 0.000 1.245 23 Y HN 0.180 8.056 8.280 -0.500 0.104 0.461 24 T N 5.328 119.929 114.554 0.077 0.000 2.833 24 T HA 0.222 4.514 4.350 -0.097 0.000 0.297 24 T C -1.358 173.287 174.700 -0.091 0.000 1.015 24 T CA -0.045 62.028 62.100 -0.046 0.000 0.963 24 T CB 1.005 69.821 68.868 -0.086 0.000 0.955 24 T HN 0.493 8.790 8.240 0.095 0.000 0.449 25 K N 9.619 129.901 120.400 -0.196 0.000 2.267 25 K HA 0.545 4.805 4.320 -0.384 -0.170 0.282 25 K C -1.105 175.047 176.600 -0.747 0.000 1.078 25 K CA -1.730 54.248 56.287 -0.517 0.000 0.903 25 K CB 1.447 33.460 32.500 -0.811 0.000 1.111 25 K HN 0.873 8.919 8.250 -0.155 0.112 0.475 26 T N 5.603 119.853 114.554 -0.508 0.000 2.771 26 T HA 0.546 4.646 4.350 -0.416 0.000 0.281 26 T C -1.354 173.264 174.700 -0.137 0.000 0.982 26 T CA -1.849 60.043 62.100 -0.347 0.000 0.978 26 T CB 1.052 69.830 68.868 -0.150 0.000 0.930 26 T HN 0.218 8.136 8.240 -0.358 0.107 0.447 27 W N 1.940 123.283 121.300 0.071 0.000 3.025 27 W HA 0.496 5.275 4.660 0.199 0.000 0.343 27 W C -2.827 173.834 176.519 0.237 0.000 1.246 27 W CA -2.525 54.933 57.345 0.188 0.000 1.178 27 W CB 1.004 30.626 29.460 0.271 0.000 1.463 27 W HN 0.135 8.370 8.180 0.092 0.000 0.578 28 c N 1.052 120.021 118.600 0.615 0.000 2.924 28 c HA 0.259 5.188 4.570 0.598 0.000 0.400 28 c C -1.881 172.378 174.090 0.282 0.000 1.032 28 c CA 0.697 57.306 56.329 0.467 0.000 1.236 28 c CB 0.620 43.307 42.510 0.294 0.000 1.660 28 c HN 0.542 9.139 8.230 0.612 0.000 0.510 29 D N 5.300 125.784 120.400 0.140 0.000 2.425 29 D HA 0.047 4.601 4.640 -0.143 0.000 0.104 29 D C 0.043 176.088 176.300 -0.426 0.000 1.395 29 D CA 0.322 54.168 54.000 -0.257 0.000 1.447 29 D CB 0.768 41.276 40.800 -0.487 0.000 2.239 29 D HN -0.222 8.380 8.370 0.385 0.000 0.193 30 A N 0.251 122.513 122.820 -0.931 0.000 1.845 30 A HA -0.071 3.961 4.320 -0.480 0.000 0.215 30 A C 2.055 179.345 177.584 -0.489 0.000 1.195 30 A CA 2.483 54.052 52.037 -0.779 0.000 0.616 30 A CB -0.644 17.733 19.000 -1.038 0.000 0.832 30 A HN 0.065 7.356 8.150 -1.433 0.000 0.443 31 W N -3.998 117.260 121.300 -0.070 0.000 2.525 31 W HA -0.048 4.595 4.660 -0.028 0.000 0.259 31 W C 0.395 176.910 176.519 -0.005 0.000 1.253 31 W CA 0.472 57.797 57.345 -0.034 0.000 1.262 31 W CB -0.530 28.912 29.460 -0.031 0.000 1.122 31 W HN -0.151 6.974 8.180 -1.758 0.000 0.607 32 c N -0.386 118.376 118.600 0.271 0.000 2.480 32 c HA -0.020 4.686 4.570 0.215 -0.007 0.317 32 c C 1.224 175.363 174.090 0.082 0.000 1.300 32 c CA -0.960 55.488 56.329 0.199 0.000 1.706 32 c CB -3.071 39.577 42.510 0.230 0.000 1.840 32 c HN -0.161 8.018 8.230 0.183 0.161 0.596 33 G N 0.468 109.290 108.800 0.036 0.000 2.562 33 G HA2 -0.291 3.663 3.960 -0.009 0.000 0.223 33 G HA3 -0.291 3.652 3.960 -0.028 0.000 0.223 33 G C -0.063 174.849 174.900 0.020 0.000 1.102 33 G CA 1.751 46.851 45.100 0.000 0.000 0.742 33 G HN -0.081 8.117 8.290 0.042 0.117 0.587 34 S N -1.829 113.897 115.700 0.044 0.000 4.098 34 S HA -0.035 4.454 4.470 0.031 0.000 0.193 34 S C 0.183 174.817 174.600 0.057 0.000 1.049 34 S CA 0.367 58.592 58.200 0.041 0.000 1.034 34 S CB 1.383 64.605 63.200 0.036 0.000 1.380 34 S HN -0.192 8.111 8.310 0.064 0.045 0.629 35 R N 0.116 120.657 120.500 0.069 0.000 2.527 35 R HA 0.231 4.618 4.340 0.079 0.000 0.402 35 R C 0.002 176.360 176.300 0.098 0.000 0.933 35 R CA -0.128 56.017 56.100 0.076 0.000 1.171 35 R CB 1.284 31.619 30.300 0.058 0.000 1.612 35 R HN 0.000 8.312 8.270 0.069 0.000 0.546 36 G N 1.942 110.814 108.800 0.120 0.000 3.401 36 G HA2 -0.015 4.180 3.960 0.163 0.000 0.251 36 G HA3 -0.015 4.017 3.960 0.120 0.000 0.251 36 G C -0.783 174.234 174.900 0.194 0.000 0.960 36 G CA -0.485 44.704 45.100 0.148 0.000 1.900 36 G HN 0.102 8.460 8.290 0.115 0.000 0.645 37 K N 1.351 121.853 120.400 0.170 0.000 2.489 37 K HA -0.076 4.391 4.320 0.245 0.000 0.278 37 K C -0.459 176.253 176.600 0.186 0.000 1.000 37 K CA 0.832 57.235 56.287 0.193 0.000 1.012 37 K CB 0.497 33.083 32.500 0.142 0.000 0.903 37 K HN -0.391 7.864 8.250 0.139 0.079 0.485 38 V N 3.216 123.266 119.914 0.226 0.000 2.715 38 V HA 0.255 4.454 4.120 0.132 0.000 0.310 38 V C -1.549 174.715 176.094 0.283 0.000 1.054 38 V CA -2.044 60.364 62.300 0.179 0.000 0.928 38 V CB 2.998 34.654 31.823 -0.279 0.000 1.007 38 V HN -0.203 8.186 8.190 0.332 0.000 0.437 39 I N 2.565 123.228 120.570 0.154 0.000 2.627 39 I HA 0.547 4.641 4.170 -0.533 -0.244 0.288 39 I C -1.677 174.388 176.117 -0.086 0.000 1.202 39 I CA -0.938 60.254 61.300 -0.180 0.000 1.050 39 I CB 3.909 41.703 38.000 -0.344 0.000 1.264 39 I HN 0.262 8.601 8.210 0.215 0.000 0.429 40 E N 7.575 127.610 120.200 -0.275 0.000 2.146 40 E HA 0.351 4.742 4.350 0.069 0.000 0.282 40 E C -1.271 175.291 176.600 -0.062 0.000 0.989 40 E CA -1.428 54.945 56.400 -0.044 0.000 0.799 40 E CB 1.872 31.607 29.700 0.059 0.000 1.088 40 E HN 0.109 7.929 8.360 -0.757 0.086 0.397 41 L N 5.315 126.478 121.223 -0.099 0.000 2.334 41 L HA 0.979 5.299 4.340 -0.411 -0.227 0.272 41 L C -0.291 176.247 176.870 -0.555 0.000 1.020 41 L CA -1.770 52.883 54.840 -0.311 0.000 0.812 41 L CB 2.068 44.039 42.059 -0.146 0.000 1.264 41 L HN 0.441 8.654 8.230 -0.029 0.000 0.439 42 G N -1.051 107.108 108.800 -1.069 0.000 2.450 42 G HA2 0.165 3.564 3.960 -0.933 0.000 0.273 42 G HA3 0.165 3.882 3.960 -0.404 0.000 0.273 42 G C -2.768 171.731 174.900 -0.668 0.000 1.221 42 G CA 0.304 44.882 45.100 -0.869 0.000 0.900 42 G HN -0.332 7.289 8.290 -1.116 0.000 0.483 43 c N 0.333 118.799 118.600 -0.223 0.000 2.898 43 c HA 0.893 5.587 4.570 -0.053 -0.156 0.304 43 c C -1.867 172.337 174.090 0.189 0.000 1.237 43 c CA -1.277 55.045 56.329 -0.013 0.000 1.529 43 c CB 2.191 44.682 42.510 -0.031 0.000 2.021 43 c HN 0.175 8.374 8.230 -0.050 0.000 0.474 44 A N 3.484 126.392 122.820 0.147 0.000 2.577 44 A HA 0.359 4.739 4.320 0.100 0.000 0.297 44 A C -1.749 175.870 177.584 0.058 0.000 1.060 44 A CA -0.274 51.835 52.037 0.119 0.000 0.697 44 A CB 2.779 21.863 19.000 0.141 0.000 1.281 44 A HN 0.798 8.892 8.150 0.094 0.112 0.402 45 A N -0.058 122.783 122.820 0.035 0.000 2.024 45 A HA -0.206 4.123 4.320 0.015 0.000 0.220 45 A C -0.663 176.929 177.584 0.013 0.000 1.164 45 A CA 2.524 54.572 52.037 0.018 0.000 0.643 45 A CB 0.027 19.034 19.000 0.011 0.000 0.806 45 A HN 0.534 8.705 8.150 0.035 0.000 0.451 46 T N -7.738 106.825 114.554 0.015 0.000 2.932 46 T HA -0.031 4.323 4.350 0.007 0.000 0.318 46 T C -1.929 172.774 174.700 0.006 0.000 1.265 46 T CA -1.926 60.178 62.100 0.006 0.000 1.036 46 T CB 1.812 70.678 68.868 -0.003 0.000 1.209 46 T HN -0.793 7.420 8.240 0.020 0.038 0.484 47 c N 3.391 121.993 118.600 0.004 0.000 2.409 47 c HA -0.032 4.550 4.570 0.020 0.000 0.398 47 c C -0.714 173.358 174.090 -0.029 0.000 1.507 47 c CA -0.923 55.406 56.329 -0.001 0.000 1.460 47 c CB -1.211 41.295 42.510 -0.006 0.000 2.472 47 c HN 0.142 8.374 8.230 0.003 0.000 0.614 48 P HA 0.179 4.543 4.420 -0.093 0.000 0.276 48 P C -1.662 175.577 177.300 -0.102 0.000 1.252 48 P CA -0.790 62.242 63.100 -0.114 0.000 0.802 48 P CB 1.593 33.148 31.700 -0.241 0.000 1.035 49 T N -2.487 112.008 114.554 -0.099 0.000 2.952 49 T HA 0.187 4.492 4.350 -0.076 0.000 0.286 49 T C -0.473 174.169 174.700 -0.097 0.000 1.024 49 T CA -1.337 60.713 62.100 -0.083 0.000 1.029 49 T CB 1.372 70.204 68.868 -0.060 0.000 1.094 49 T HN -0.054 8.125 8.240 -0.101 0.000 0.515 50 V N -3.921 115.938 119.914 -0.091 0.000 3.105 50 V HA 0.296 4.356 4.120 -0.101 0.000 0.311 50 V C -1.569 174.458 176.094 -0.111 0.000 1.287 50 V CA -3.017 59.220 62.300 -0.106 0.000 1.066 50 V CB 2.511 34.263 31.823 -0.119 0.000 1.105 50 V HN -0.197 7.945 8.190 -0.080 0.000 0.462 51 E N 0.658 120.754 120.200 -0.172 0.000 3.317 51 E HA 0.148 4.431 4.350 -0.111 0.000 0.304 51 E C -0.403 176.088 176.600 -0.182 0.000 0.561 51 E CA -0.725 55.567 56.400 -0.180 0.000 2.041 51 E CB 0.831 30.389 29.700 -0.236 0.000 2.037 51 E HN 0.103 8.331 8.360 -0.219 0.000 0.428 52 S N -0.419 115.163 115.700 -0.197 0.000 2.297 52 S HA -0.177 4.263 4.470 -0.050 0.000 0.200 52 S C 1.331 175.891 174.600 -0.065 0.000 1.011 52 S CA 1.606 59.757 58.200 -0.081 0.000 0.938 52 S CB -0.125 63.087 63.200 0.021 0.000 0.924 52 S HN 0.177 8.351 8.310 -0.227 0.000 0.504 53 Y N -1.126 119.219 120.300 0.075 0.000 2.365 53 Y HA -0.162 4.439 4.550 0.086 0.000 0.287 53 Y C -0.972 175.016 175.900 0.147 0.000 1.162 53 Y CA 0.298 58.459 58.100 0.101 0.000 1.260 53 Y CB -0.745 37.776 38.460 0.102 0.000 0.976 53 Y HN -0.098 8.220 8.280 0.063 0.000 0.548 54 Q N 0.341 119.967 119.800 -0.290 0.000 2.235 54 Q HA 0.054 4.526 4.340 0.221 0.000 0.256 54 Q C -1.300 174.658 176.000 -0.070 0.000 0.951 54 Q CA -1.136 54.634 55.803 -0.054 0.000 0.890 54 Q CB 2.129 30.781 28.738 -0.143 0.000 1.279 54 Q HN -0.744 7.042 8.270 -0.731 0.045 0.444 55 D N 2.618 122.989 120.400 -0.048 0.000 2.523 55 D HA 0.270 4.865 4.640 -0.074 0.000 0.236 55 D C -1.597 174.628 176.300 -0.125 0.000 1.094 55 D CA -1.019 52.936 54.000 -0.075 0.000 0.942 55 D CB 4.114 44.889 40.800 -0.042 0.000 1.447 55 D HN -0.124 8.228 8.370 -0.031 0.000 0.479 56 I N -1.703 118.807 120.570 -0.100 0.000 2.918 56 I HA 0.719 5.101 4.170 -0.121 -0.285 0.301 56 I C -2.042 174.041 176.117 -0.058 0.000 1.312 56 I CA -1.894 59.348 61.300 -0.097 0.000 1.007 56 I CB 4.386 42.323 38.000 -0.104 0.000 1.281 56 I HN 0.058 8.222 8.210 -0.077 0.000 0.440 57 K N 5.059 125.437 120.400 -0.036 0.000 2.541 57 K HA 0.396 4.702 4.320 -0.024 0.000 0.250 57 K C -1.587 175.016 176.600 0.005 0.000 0.950 57 K CA -1.556 54.718 56.287 -0.022 0.000 0.805 57 K CB 2.972 35.453 32.500 -0.033 0.000 1.166 57 K HN -0.044 8.190 8.250 -0.027 0.000 0.430 58 c N 0.437 119.041 118.600 0.006 0.000 2.358 58 c HA 1.080 5.895 4.570 0.042 -0.220 0.342 58 c C 0.418 174.508 174.090 0.000 0.000 1.234 58 c CA -2.559 53.781 56.329 0.018 0.000 1.969 58 c CB -0.448 42.072 42.510 0.017 0.000 2.346 58 c HN 0.355 8.582 8.230 -0.005 0.000 0.525 59 c N 2.006 120.603 118.600 -0.005 0.000 3.241 59 c HA 0.345 4.906 4.570 -0.014 0.000 0.312 59 c C -1.037 173.038 174.090 -0.025 0.000 1.350 59 c CA -0.390 55.929 56.329 -0.017 0.000 1.415 59 c CB 4.039 46.534 42.510 -0.024 0.000 1.770 59 c HN 0.798 9.029 8.230 0.001 0.000 0.466 60 S N -1.441 114.242 115.700 -0.029 0.000 2.588 60 S HA 0.235 4.684 4.470 -0.034 0.000 0.245 60 S C -1.258 173.312 174.600 -0.051 0.000 1.021 60 S CA 0.318 58.498 58.200 -0.035 0.000 1.006 60 S CB 0.506 63.691 63.200 -0.025 0.000 0.830 60 S HN 0.369 8.663 8.310 -0.026 0.000 0.468 61 T N 0.280 114.793 114.554 -0.068 0.000 3.003 61 T HA 0.065 4.348 4.350 -0.111 0.000 0.354 61 T C -0.507 174.109 174.700 -0.141 0.000 1.651 61 T CA -0.428 61.613 62.100 -0.098 0.000 1.103 61 T CB 1.554 70.379 68.868 -0.071 0.000 1.450 61 T HN -0.828 7.296 8.240 -0.063 0.079 0.484 62 D N 5.287 125.533 120.400 -0.258 0.000 2.149 62 D HA -0.314 4.088 4.640 -0.396 0.000 0.198 62 D C 1.089 177.245 176.300 -0.241 0.000 0.990 62 D CA 3.506 57.214 54.000 -0.486 0.000 0.839 62 D CB -0.510 39.661 40.800 -1.048 0.000 0.948 62 D HN 0.386 8.603 8.370 -0.256 0.000 0.460 63 D N -0.620 119.723 120.400 -0.094 0.000 2.311 63 D HA -0.203 4.586 4.640 0.248 0.000 0.212 63 D C 0.589 176.933 176.300 0.074 0.000 0.972 63 D CA 2.163 56.213 54.000 0.083 0.000 0.887 63 D CB 0.315 41.139 40.800 0.040 0.000 0.915 63 D HN -0.420 7.850 8.370 -0.141 0.015 0.497 64 c N -3.852 114.760 118.600 0.020 0.000 3.228 64 c HA 0.312 4.898 4.570 0.027 0.000 0.290 64 c C -1.339 172.759 174.090 0.014 0.000 1.301 64 c CA -1.123 55.215 56.329 0.015 0.000 1.703 64 c CB 1.204 43.709 42.510 -0.008 0.000 2.141 64 c HN -0.412 7.598 8.230 -0.026 0.204 0.656 65 N N 0.238 118.951 118.700 0.022 0.000 2.735 65 N HA 0.639 5.378 4.740 -0.003 0.000 0.312 65 N C -2.751 172.841 175.510 0.136 0.000 1.843 65 N CA -2.470 50.589 53.050 0.014 0.000 0.945 65 N CB 1.164 39.612 38.487 -0.065 0.000 1.299 65 N HN -0.180 8.046 8.380 0.013 0.162 0.489 66 P HA 0.214 4.860 4.420 0.377 0.000 0.336 66 P C -2.034 175.318 177.300 0.087 0.000 1.288 66 P CA -1.138 62.098 63.100 0.226 0.000 0.766 66 P CB 2.051 33.838 31.700 0.144 0.000 1.461 67 H N -0.547 118.494 119.070 -0.048 0.000 2.597 67 H HA 0.253 4.785 4.556 -0.041 0.000 0.303 67 H C -0.831 174.471 175.328 -0.044 0.000 1.057 67 H CA -2.121 53.897 56.048 -0.051 0.000 1.261 67 H CB 1.778 31.501 29.762 -0.065 0.000 1.397 67 H HN 0.083 8.400 8.280 0.062 0.000 0.461 68 P HA -0.189 4.201 4.420 -0.050 0.000 0.221 68 P C -0.813 176.482 177.300 -0.008 0.000 1.141 68 P CA 1.038 64.085 63.100 -0.088 0.000 0.794 68 P CB 0.435 32.053 31.700 -0.137 0.000 0.764 69 K N -1.916 118.539 120.400 0.091 0.000 2.507 69 K HA 0.255 4.621 4.320 0.077 0.000 0.253 69 K C 0.424 177.139 176.600 0.191 0.000 0.969 69 K CA -2.051 54.331 56.287 0.158 0.000 0.908 69 K CB 0.346 32.949 32.500 0.171 0.000 1.127 69 K HN -0.727 7.513 8.250 0.098 0.068 0.437 70 Q N 7.652 127.492 119.800 0.067 0.000 1.708 70 Q HA -0.336 3.997 4.340 -0.013 0.000 0.378 70 Q C -0.171 175.812 176.000 -0.027 0.000 1.010 70 Q CA 2.157 57.962 55.803 0.003 0.000 0.892 70 Q CB -0.004 28.724 28.738 -0.016 0.000 0.954 70 Q HN 0.434 8.731 8.270 0.046 0.000 0.405 71 K N -0.654 119.733 120.400 -0.021 0.000 2.435 71 K HA 0.178 4.466 4.320 -0.054 0.000 0.251 71 K C -0.781 175.814 176.600 -0.009 0.000 0.954 71 K CA -1.384 54.883 56.287 -0.032 0.000 0.820 71 K CB 1.950 34.427 32.500 -0.039 0.000 1.292 71 K HN -0.363 7.881 8.250 -0.011 0.000 0.436 72 R N 1.071 121.566 120.500 -0.009 0.000 2.679 72 R HA 0.139 4.489 4.340 0.016 0.000 0.268 72 R C -1.277 175.025 176.300 0.003 0.000 1.044 72 R CA -0.680 55.424 56.100 0.005 0.000 1.105 72 R CB -0.728 29.576 30.300 0.007 0.000 0.989 72 R HN 0.334 8.590 8.270 -0.022 0.000 0.447 73 P HA 0.000 4.422 4.420 0.004 0.000 0.216 73 P CA 0.000 63.104 63.100 0.007 0.000 0.800 73 P CB 0.000 31.706 31.700 0.010 0.000 0.726