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 2kqx_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELKDYYAIMG VKPTDDLKTI KTAYRRLARK YHPDVSKEPD AEARFKEVAE DATA SEQUENCE AWEVLSDEQR RAEYDQMWQH R 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 2 E HA 0.000 4.265 4.350 -0.142 0.000 0.000 2 E C 0.000 176.509 176.600 -0.151 0.000 0.000 2 E CA 0.000 56.329 56.400 -0.118 0.000 0.000 2 E CB 0.000 29.647 29.700 -0.088 0.000 0.000 3 L N 3.591 124.664 121.223 -0.250 0.000 2.275 3 L HA 0.228 4.453 4.340 -0.192 0.000 0.288 3 L C -0.566 176.116 176.870 -0.314 0.000 1.046 3 L CA -0.618 54.034 54.840 -0.313 0.000 0.805 3 L CB 0.908 42.590 42.059 -0.627 0.000 1.193 3 L HN 0.124 8.179 8.230 -0.293 0.000 0.426 4 K N 5.331 125.550 120.400 -0.303 0.000 2.310 4 K HA -0.037 4.122 4.320 -0.269 0.000 0.290 4 K C -0.467 175.895 176.600 -0.395 0.000 1.077 4 K CA -0.290 55.745 56.287 -0.420 0.000 0.922 4 K CB 0.505 32.616 32.500 -0.648 0.000 1.057 4 K HN 0.392 8.488 8.250 -0.256 0.000 0.479 5 D N 8.806 129.122 120.400 -0.139 0.000 2.669 5 D HA -0.115 4.792 4.640 0.445 0.000 0.229 5 D C 0.722 177.182 176.300 0.267 0.000 1.092 5 D CA -0.562 53.562 54.000 0.206 0.000 1.175 5 D CB -2.186 38.730 40.800 0.194 0.000 1.133 5 D HN 0.332 8.612 8.370 -0.149 0.000 0.471 6 Y N 2.266 122.691 120.300 0.208 0.000 2.014 6 Y HA -0.519 3.998 4.550 -0.055 0.000 0.272 6 Y C 1.820 177.827 175.900 0.179 0.000 1.164 6 Y CA 3.119 61.157 58.100 -0.103 0.000 1.114 6 Y CB -1.057 36.872 38.460 -0.884 0.000 0.961 6 Y HN 1.019 9.068 8.280 -0.292 0.056 0.489 7 Y N -3.478 117.163 120.300 0.569 0.000 2.219 7 Y HA -0.485 4.266 4.550 0.335 0.000 0.283 7 Y C 2.083 178.165 175.900 0.303 0.000 1.191 7 Y CA 2.674 61.013 58.100 0.399 0.000 1.199 7 Y CB -1.719 36.979 38.460 0.397 0.000 0.972 7 Y HN -0.446 7.995 8.280 0.269 0.000 0.527 8 A N -1.208 121.917 122.820 0.507 0.000 1.855 8 A HA -0.272 4.231 4.320 0.304 0.000 0.213 8 A C 2.529 180.284 177.584 0.285 0.000 1.195 8 A CA 2.202 54.447 52.037 0.345 0.000 0.610 8 A CB -0.610 18.588 19.000 0.331 0.000 0.837 8 A HN -0.131 8.198 8.150 0.574 0.165 0.444 9 I N 0.184 120.935 120.570 0.301 0.000 2.113 9 I HA -0.512 3.840 4.170 0.303 0.000 0.242 9 I C 0.979 177.253 176.117 0.262 0.000 1.057 9 I CA 4.345 65.829 61.300 0.307 0.000 1.314 9 I CB 0.539 38.747 38.000 0.347 0.000 1.022 9 I HN 0.567 8.771 8.210 0.315 0.196 0.408 10 M N -6.297 113.458 119.600 0.258 0.000 2.633 10 M HA 0.002 4.489 4.480 0.012 0.000 0.226 10 M C 0.106 176.459 176.300 0.089 0.000 1.137 10 M CA 0.013 55.404 55.300 0.152 0.000 1.020 10 M CB -0.365 32.416 32.600 0.301 0.000 1.675 10 M HN -0.018 8.343 8.290 0.334 0.130 0.500 11 G N 0.262 109.134 108.800 0.120 0.000 2.296 11 G HA2 -0.434 3.637 3.960 0.125 0.000 0.263 11 G HA3 -0.434 3.542 3.960 0.026 0.000 0.263 11 G C -1.893 173.067 174.900 0.100 0.000 0.887 11 G CA 1.011 46.165 45.100 0.090 0.000 1.318 11 G HN 0.312 8.439 8.290 0.173 0.267 0.403 12 V N 0.588 120.597 119.914 0.158 0.000 3.189 12 V HA 0.241 4.401 4.120 0.067 0.000 0.312 12 V C -1.949 174.185 176.094 0.067 0.000 1.452 12 V CA -2.346 60.024 62.300 0.117 0.000 1.006 12 V CB 4.384 36.339 31.823 0.220 0.000 1.083 12 V HN 0.258 8.492 8.190 0.213 0.084 0.481 13 K N 0.281 120.649 120.400 -0.055 0.000 2.156 13 K HA 0.467 4.745 4.320 -0.069 0.000 0.254 13 K C -1.429 174.952 176.600 -0.366 0.000 0.950 13 K CA -3.334 52.863 56.287 -0.150 0.000 0.849 13 K CB 0.184 32.580 32.500 -0.174 0.000 1.100 13 K HN 0.174 8.370 8.250 -0.091 0.000 0.434 14 P HA 0.017 4.410 4.420 -0.045 0.000 0.231 14 P C -1.038 175.968 177.300 -0.490 0.000 1.168 14 P CA 0.929 63.800 63.100 -0.382 0.000 0.779 14 P CB 0.555 31.924 31.700 -0.553 0.000 0.844 15 T N -8.010 106.309 114.554 -0.392 0.000 3.584 15 T HA 0.129 4.349 4.350 -0.217 0.000 0.259 15 T C -1.176 173.389 174.700 -0.225 0.000 1.009 15 T CA -2.052 59.893 62.100 -0.258 0.000 1.103 15 T CB 0.439 69.201 68.868 -0.176 0.000 1.099 15 T HN -0.562 7.431 8.240 -0.338 0.044 0.539 16 D N 1.750 121.951 120.400 -0.331 0.000 2.595 16 D HA 0.291 4.852 4.640 -0.133 0.000 0.268 16 D C -1.890 174.329 176.300 -0.135 0.000 1.181 16 D CA -1.093 52.785 54.000 -0.203 0.000 1.085 16 D CB 2.796 43.470 40.800 -0.210 0.000 1.186 16 D HN -0.479 7.548 8.370 -0.571 0.000 0.621 17 D N -2.202 118.164 120.400 -0.056 0.000 2.650 17 D HA 0.274 4.920 4.640 0.010 0.000 0.255 17 D C 1.016 177.361 176.300 0.074 0.000 1.135 17 D CA -0.675 53.330 54.000 0.008 0.000 1.099 17 D CB 2.586 43.392 40.800 0.011 0.000 1.273 17 D HN -0.132 8.209 8.370 -0.047 0.000 0.628 18 L N 1.351 122.634 121.223 0.100 0.000 2.201 18 L HA -0.235 4.276 4.340 0.285 0.000 0.212 18 L C 1.331 178.340 176.870 0.232 0.000 1.105 18 L CA 3.694 58.657 54.840 0.204 0.000 0.775 18 L CB -0.157 41.979 42.059 0.129 0.000 0.913 18 L HN 0.193 8.461 8.230 0.063 0.000 0.440 19 K N -1.771 118.706 120.400 0.129 0.000 2.032 19 K HA -0.331 4.053 4.320 0.105 0.000 0.209 19 K C 2.214 178.865 176.600 0.084 0.000 1.048 19 K CA 3.862 60.206 56.287 0.096 0.000 0.927 19 K CB -0.561 31.970 32.500 0.053 0.000 0.712 19 K HN 0.110 8.394 8.250 0.092 0.021 0.441 20 T N 1.404 115.999 114.554 0.068 0.000 2.701 20 T HA -0.247 4.119 4.350 0.028 0.000 0.263 20 T C 1.616 176.379 174.700 0.105 0.000 1.040 20 T CA 4.789 66.917 62.100 0.047 0.000 1.147 20 T CB -0.410 68.455 68.868 -0.005 0.000 0.865 20 T HN -0.820 7.454 8.240 0.058 0.000 0.426 21 I N 2.715 123.401 120.570 0.194 0.000 2.087 21 I HA -0.560 3.819 4.170 0.349 0.000 0.240 21 I C 2.034 178.319 176.117 0.279 0.000 1.054 21 I CA 4.775 66.298 61.300 0.372 0.000 1.311 21 I CB -0.284 38.059 38.000 0.573 0.000 1.024 21 I HN 0.519 8.826 8.210 0.162 0.000 0.402 22 K N -1.167 119.342 120.400 0.182 0.000 2.097 22 K HA -0.340 3.435 4.320 -0.908 0.000 0.205 22 K C 2.658 179.179 176.600 -0.132 0.000 1.050 22 K CA 3.716 59.749 56.287 -0.423 0.000 0.938 22 K CB -0.239 32.012 32.500 -0.415 0.000 0.718 22 K HN 0.407 8.803 8.250 0.434 0.114 0.442 23 T N 2.029 116.568 114.554 -0.025 0.000 2.699 23 T HA -0.441 3.877 4.350 -0.054 0.000 0.268 23 T C 1.769 176.433 174.700 -0.059 0.000 1.036 23 T CA 4.674 66.752 62.100 -0.037 0.000 1.147 23 T CB -0.086 68.780 68.868 -0.004 0.000 0.862 23 T HN -0.253 7.942 8.240 0.034 0.066 0.446 24 A N 2.192 125.006 122.820 -0.011 0.000 1.840 24 A HA -0.147 4.202 4.320 -0.035 -0.049 0.214 24 A C 1.579 179.115 177.584 -0.080 0.000 1.198 24 A CA 2.956 54.988 52.037 -0.008 0.000 0.608 24 A CB -0.573 18.492 19.000 0.110 0.000 0.839 24 A HN 0.638 8.593 8.150 0.037 0.217 0.443 25 Y N -0.306 119.871 120.300 -0.206 0.000 2.352 25 Y HA -0.372 4.076 4.550 -0.171 0.000 0.292 25 Y C 1.973 177.640 175.900 -0.389 0.000 1.136 25 Y CA 2.698 60.619 58.100 -0.297 0.000 1.227 25 Y CB 0.101 38.280 38.460 -0.470 0.000 0.991 25 Y HN 0.953 9.154 8.280 0.103 0.141 0.545 26 R N -0.124 120.109 120.500 -0.444 0.000 2.080 26 R HA -0.227 3.667 4.340 -0.743 0.000 0.222 26 R C 2.216 178.284 176.300 -0.387 0.000 1.107 26 R CA 3.230 59.046 56.100 -0.473 0.000 0.980 26 R CB 0.176 30.347 30.300 -0.214 0.000 0.879 26 R HN 0.931 8.885 8.270 -0.224 0.182 0.439 27 R N -0.208 120.125 120.500 -0.278 0.000 2.092 27 R HA -0.228 3.994 4.340 -0.198 0.000 0.231 27 R C 2.318 178.427 176.300 -0.317 0.000 1.119 27 R CA 2.908 58.870 56.100 -0.230 0.000 0.970 27 R CB -0.637 29.569 30.300 -0.157 0.000 0.864 27 R HN -0.267 7.755 8.270 -0.232 0.109 0.440 28 L N 0.608 121.576 121.223 -0.424 0.000 1.950 28 L HA -0.251 3.567 4.340 -0.870 0.000 0.210 28 L C 1.896 178.412 176.870 -0.589 0.000 1.079 28 L CA 2.510 56.932 54.840 -0.696 0.000 0.754 28 L CB -1.247 40.426 42.059 -0.642 0.000 0.889 28 L HN 0.502 8.317 8.230 -0.369 0.194 0.433 29 A N -2.556 119.895 122.820 -0.615 0.000 2.042 29 A HA -0.426 3.557 4.320 -0.561 0.000 0.222 29 A C 2.203 179.396 177.584 -0.652 0.000 1.167 29 A CA 3.087 54.687 52.037 -0.727 0.000 0.649 29 A CB -0.875 17.478 19.000 -1.078 0.000 0.809 29 A HN 0.682 8.231 8.150 -0.752 0.150 0.457 30 R N -3.028 117.196 120.500 -0.460 0.000 2.093 30 R HA -0.205 3.959 4.340 -0.293 0.000 0.224 30 R C 1.268 177.461 176.300 -0.178 0.000 1.101 30 R CA 2.872 58.797 56.100 -0.293 0.000 0.979 30 R CB 0.112 30.266 30.300 -0.244 0.000 0.877 30 R HN 0.016 7.831 8.270 -0.489 0.162 0.441 31 K N -4.412 115.907 120.400 -0.135 0.000 2.393 31 K HA 0.005 4.330 4.320 0.008 0.000 0.193 31 K C 1.046 177.817 176.600 0.285 0.000 1.026 31 K CA 1.845 58.154 56.287 0.038 0.000 1.064 31 K CB -0.076 32.440 32.500 0.026 0.000 0.833 31 K HN 0.101 7.994 8.250 -0.230 0.219 0.521 32 Y N -1.911 118.255 120.300 -0.223 0.000 2.467 32 Y HA 0.101 4.604 4.550 -0.078 0.000 0.259 32 Y C -0.660 174.992 175.900 -0.413 0.000 1.084 32 Y CA -1.542 56.447 58.100 -0.184 0.000 1.275 32 Y CB 1.647 40.081 38.460 -0.042 0.000 1.208 32 Y HN 0.463 8.519 8.280 -0.042 0.198 0.511 33 H N 4.442 123.099 119.070 -0.689 0.000 3.187 33 H HA -0.056 3.634 4.556 -1.443 0.000 0.286 33 H C -0.459 174.719 175.328 -0.250 0.000 0.944 33 H CA 0.743 56.285 56.048 -0.844 0.000 1.429 33 H CB 1.039 30.372 29.762 -0.715 0.000 1.483 33 H HN 0.446 8.301 8.280 -0.494 0.129 0.555 34 P HA -0.230 4.133 4.420 -0.096 0.000 0.220 34 P C 0.408 177.694 177.300 -0.023 0.000 1.144 34 P CA 2.121 65.132 63.100 -0.149 0.000 0.800 34 P CB 0.006 31.641 31.700 -0.109 0.000 0.772 35 D N -1.515 118.966 120.400 0.135 0.000 2.264 35 D HA -0.143 4.564 4.640 0.111 0.000 0.208 35 D C -0.155 176.207 176.300 0.103 0.000 0.966 35 D CA 2.010 56.123 54.000 0.189 0.000 0.864 35 D CB 1.349 42.342 40.800 0.322 0.000 0.933 35 D HN -0.472 7.949 8.370 0.154 0.041 0.499 36 V N -1.879 118.093 119.914 0.097 0.000 2.674 36 V HA 0.195 4.320 4.120 0.009 0.000 0.279 36 V C -3.053 173.039 176.094 -0.005 0.000 1.051 36 V CA -0.623 61.689 62.300 0.021 0.000 0.912 36 V CB 2.071 33.891 31.823 -0.005 0.000 1.044 36 V HN -0.201 7.882 8.190 0.146 0.195 0.464 37 S N 5.433 121.126 115.700 -0.011 0.000 2.535 37 S HA 0.146 4.651 4.470 0.024 -0.021 0.272 37 S C -1.417 173.180 174.600 -0.005 0.000 1.149 37 S CA -0.437 57.760 58.200 -0.004 0.000 0.888 37 S CB 2.213 65.388 63.200 -0.043 0.000 1.110 37 S HN -0.290 8.014 8.310 -0.010 0.000 0.463 38 K N 4.639 125.055 120.400 0.026 0.000 2.679 38 K HA 0.249 4.562 4.320 -0.012 0.000 0.188 38 K C -1.390 175.218 176.600 0.014 0.000 1.055 38 K CA -0.421 55.873 56.287 0.010 0.000 1.006 38 K CB 0.109 32.621 32.500 0.019 0.000 1.317 38 K HN 0.297 8.594 8.250 0.078 0.000 0.584 39 E N 3.444 123.612 120.200 -0.052 0.000 2.446 39 E HA 0.413 4.752 4.350 -0.020 0.000 0.276 39 E C -1.691 174.850 176.600 -0.100 0.000 0.969 39 E CA -2.645 53.698 56.400 -0.094 0.000 0.800 39 E CB -0.399 29.105 29.700 -0.326 0.000 1.341 39 E HN -0.179 8.135 8.360 -0.076 0.000 0.460 40 P HA -0.056 4.338 4.420 -0.043 0.000 0.216 40 P C -0.946 176.303 177.300 -0.085 0.000 1.153 40 P CA 1.710 64.773 63.100 -0.061 0.000 0.848 40 P CB 0.413 32.091 31.700 -0.037 0.000 0.787 41 D N -4.023 116.296 120.400 -0.134 0.000 2.586 41 D HA 0.167 4.746 4.640 -0.102 0.000 0.254 41 D C -1.228 174.939 176.300 -0.221 0.000 1.248 41 D CA -0.044 53.877 54.000 -0.130 0.000 0.843 41 D CB -0.097 40.655 40.800 -0.081 0.000 1.332 41 D HN -0.392 7.875 8.370 -0.172 0.000 0.523 42 A N 3.942 126.595 122.820 -0.278 0.000 1.968 42 A HA -0.255 3.596 4.320 -0.782 0.000 0.217 42 A C 1.210 178.744 177.584 -0.084 0.000 1.169 42 A CA 3.302 55.109 52.037 -0.383 0.000 0.638 42 A CB 0.130 18.942 19.000 -0.312 0.000 0.812 42 A HN 0.602 9.072 8.150 -0.215 -0.449 0.446 43 E N 0.116 120.286 120.200 -0.051 0.000 2.070 43 E HA -0.409 3.976 4.350 0.059 0.000 0.197 43 E C 1.305 177.916 176.600 0.017 0.000 1.004 43 E CA 3.145 59.552 56.400 0.012 0.000 0.805 43 E CB -1.268 28.421 29.700 -0.017 0.000 0.744 43 E HN 0.465 8.776 8.360 -0.081 0.000 0.451 44 A N -1.149 121.659 122.820 -0.020 0.000 1.855 44 A HA -0.284 4.032 4.320 -0.006 0.000 0.213 44 A C 2.201 179.797 177.584 0.020 0.000 1.195 44 A CA 2.802 54.834 52.037 -0.009 0.000 0.610 44 A CB -0.580 18.405 19.000 -0.024 0.000 0.837 44 A HN -0.122 8.008 8.150 -0.046 -0.007 0.444 45 R N -0.791 119.683 120.500 -0.043 0.000 2.097 45 R HA -0.205 4.453 4.340 0.122 -0.246 0.236 45 R C 2.407 178.918 176.300 0.351 0.000 1.135 45 R CA 2.210 58.313 56.100 0.005 0.000 0.934 45 R CB -0.975 28.965 30.300 -0.600 0.000 0.846 45 R HN 0.695 8.758 8.270 -0.120 0.135 0.431 46 F N 1.275 121.301 119.950 0.127 0.000 2.043 46 F HA -0.371 4.474 4.527 0.530 0.000 0.297 46 F C 1.457 177.379 175.800 0.203 0.000 1.121 46 F CA 2.204 60.380 58.000 0.294 0.000 1.199 46 F CB -0.703 38.343 39.000 0.077 0.000 0.968 46 F HN 0.702 8.896 8.300 0.107 0.170 0.478 47 K N -1.510 118.803 120.400 -0.145 0.000 2.113 47 K HA -0.505 3.483 4.320 -0.553 0.000 0.208 47 K C 2.500 179.063 176.600 -0.061 0.000 1.047 47 K CA 3.891 60.014 56.287 -0.273 0.000 0.928 47 K CB -0.504 31.915 32.500 -0.135 0.000 0.716 47 K HN -0.335 7.939 8.250 0.039 0.000 0.446 48 E N 0.173 120.427 120.200 0.091 0.000 2.077 48 E HA -0.233 4.544 4.350 0.177 -0.321 0.193 48 E C 2.841 179.578 176.600 0.230 0.000 0.989 48 E CA 3.453 59.965 56.400 0.188 0.000 0.800 48 E CB -0.013 29.825 29.700 0.230 0.000 0.746 48 E HN 0.522 8.708 8.360 0.117 0.244 0.452 49 V N 1.015 121.112 119.914 0.304 0.000 2.244 49 V HA -0.544 3.785 4.120 0.348 0.000 0.244 49 V C 1.799 178.139 176.094 0.411 0.000 1.042 49 V CA 4.737 67.266 62.300 0.381 0.000 1.006 49 V CB -0.280 31.818 31.823 0.459 0.000 0.641 49 V HN 0.603 8.784 8.190 0.365 0.228 0.446 50 A N -0.071 122.939 122.820 0.317 0.000 1.884 50 A HA -0.428 4.353 4.320 0.768 0.000 0.219 50 A C 1.783 179.374 177.584 0.010 0.000 1.197 50 A CA 3.638 55.843 52.037 0.279 0.000 0.637 50 A CB -0.979 17.831 19.000 -0.317 0.000 0.827 50 A HN 0.831 8.926 8.150 0.116 0.124 0.450 51 E N -1.938 118.188 120.200 -0.124 0.000 2.077 51 E HA -0.437 3.753 4.350 -0.266 0.000 0.193 51 E C 1.946 178.102 176.600 -0.741 0.000 0.989 51 E CA 2.855 59.083 56.400 -0.287 0.000 0.800 51 E CB -0.280 29.343 29.700 -0.127 0.000 0.746 51 E HN 0.566 8.735 8.360 -0.092 0.135 0.452 52 A N 1.217 123.550 122.820 -0.812 0.000 1.845 52 A HA -0.343 1.570 4.320 -4.012 0.000 0.215 52 A C 1.576 178.752 177.584 -0.681 0.000 1.195 52 A CA 3.225 54.355 52.037 -1.510 0.000 0.616 52 A CB -0.634 18.218 19.000 -0.246 0.000 0.832 52 A HN 0.591 8.362 8.150 -0.272 0.216 0.443 53 W N -0.542 120.499 121.300 -0.432 0.000 2.313 53 W HA -0.424 4.054 4.660 -0.304 0.000 0.293 53 W C 1.707 177.959 176.519 -0.445 0.000 1.216 53 W CA 2.441 59.537 57.345 -0.415 0.000 1.223 53 W CB 0.054 29.180 29.460 -0.557 0.000 1.138 53 W HN 1.179 9.273 8.180 0.129 0.164 0.535 54 E N -0.513 119.305 120.200 -0.637 0.000 2.001 54 E HA -0.389 3.541 4.350 -0.700 0.000 0.195 54 E C 2.371 178.615 176.600 -0.593 0.000 1.002 54 E CA 2.790 58.817 56.400 -0.622 0.000 0.819 54 E CB -0.310 29.145 29.700 -0.409 0.000 0.769 54 E HN 0.143 8.016 8.360 -0.473 0.203 0.454 55 V N -2.264 117.310 119.914 -0.568 0.000 2.222 55 V HA -0.540 3.377 4.120 -0.242 0.058 0.252 55 V C 3.131 179.035 176.094 -0.317 0.000 1.060 55 V CA 3.359 65.415 62.300 -0.406 0.000 1.027 55 V CB -0.577 30.878 31.823 -0.613 0.000 0.644 55 V HN -0.147 7.639 8.190 -0.673 0.000 0.448 56 L N -4.285 116.714 121.223 -0.373 0.000 2.079 56 L HA -0.210 4.236 4.340 0.176 0.000 0.210 56 L C 1.350 178.027 176.870 -0.323 0.000 1.081 56 L CA 2.296 57.091 54.840 -0.075 0.000 0.752 56 L CB -0.212 41.947 42.059 0.168 0.000 0.896 56 L HN 0.747 8.496 8.230 -0.584 0.131 0.433 57 S N -5.150 110.047 115.700 -0.837 0.000 2.605 57 S HA 0.016 4.032 4.470 -0.757 0.000 0.217 57 S C -0.342 173.911 174.600 -0.579 0.000 0.958 57 S CA -0.269 57.311 58.200 -1.033 0.000 0.919 57 S CB 1.154 63.028 63.200 -2.211 0.000 0.780 57 S HN -0.029 7.475 8.310 -0.940 0.242 0.507 58 D N 2.299 122.453 120.400 -0.411 0.000 2.471 58 D HA 0.260 4.750 4.640 -0.249 0.000 0.245 58 D C -0.611 175.597 176.300 -0.153 0.000 1.116 58 D CA -0.870 52.973 54.000 -0.261 0.000 0.853 58 D CB 2.445 43.094 40.800 -0.252 0.000 1.123 58 D HN -0.284 7.605 8.370 -0.398 0.242 0.540 59 E N 6.894 127.023 120.200 -0.117 0.000 2.147 59 E HA -0.503 3.811 4.350 -0.060 0.000 0.199 59 E C 1.290 177.858 176.600 -0.054 0.000 1.005 59 E CA 4.202 60.560 56.400 -0.071 0.000 0.810 59 E CB 0.132 29.797 29.700 -0.058 0.000 0.736 59 E HN 0.660 8.944 8.360 -0.127 0.000 0.460 60 Q N -2.465 117.299 119.800 -0.060 0.000 2.013 60 Q HA -0.207 4.118 4.340 -0.025 0.000 0.195 60 Q C 2.230 178.216 176.000 -0.023 0.000 0.974 60 Q CA 3.031 58.812 55.803 -0.038 0.000 0.826 60 Q CB -0.097 28.616 28.738 -0.042 0.000 0.895 60 Q HN 0.021 8.227 8.270 -0.079 0.016 0.448 61 R N -0.305 120.164 120.500 -0.053 0.000 2.083 61 R HA -0.402 3.949 4.340 0.018 0.000 0.237 61 R C 2.323 178.654 176.300 0.051 0.000 1.137 61 R CA 3.882 59.965 56.100 -0.029 0.000 0.951 61 R CB -0.252 29.967 30.300 -0.136 0.000 0.851 61 R HN -0.630 7.811 8.270 -0.088 -0.224 0.434 62 R N -1.105 119.400 120.500 0.008 0.000 2.083 62 R HA -0.384 4.084 4.340 0.319 0.063 0.237 62 R C 1.787 178.166 176.300 0.132 0.000 1.137 62 R CA 3.743 59.937 56.100 0.156 0.000 0.951 62 R CB -0.216 30.149 30.300 0.107 0.000 0.851 62 R HN 0.669 8.775 8.270 -0.076 0.118 0.434 63 A N -1.047 121.788 122.820 0.025 0.000 1.859 63 A HA -0.352 3.897 4.320 -0.118 0.000 0.217 63 A C 1.884 179.479 177.584 0.018 0.000 1.198 63 A CA 3.240 55.258 52.037 -0.031 0.000 0.629 63 A CB -1.178 17.806 19.000 -0.026 0.000 0.830 63 A HN -0.215 7.772 8.150 0.002 0.164 0.446 64 E N -0.290 119.946 120.200 0.060 0.000 2.058 64 E HA -0.453 3.935 4.350 0.063 0.000 0.194 64 E C 1.814 178.506 176.600 0.155 0.000 0.997 64 E CA 3.095 59.548 56.400 0.088 0.000 0.801 64 E CB -0.140 29.608 29.700 0.080 0.000 0.746 64 E HN 0.711 8.970 8.360 0.047 0.129 0.450 65 Y N 1.866 122.212 120.300 0.076 0.000 2.053 65 Y HA -0.406 4.235 4.550 0.151 0.000 0.277 65 Y C 1.751 177.754 175.900 0.171 0.000 1.159 65 Y CA 1.810 59.996 58.100 0.145 0.000 1.125 65 Y CB -0.139 38.428 38.460 0.179 0.000 0.969 65 Y HN 0.858 9.124 8.280 0.293 0.190 0.492 66 D N -1.296 119.067 120.400 -0.062 0.000 2.178 66 D HA -0.385 4.170 4.640 -0.142 0.000 0.201 66 D C 2.597 178.931 176.300 0.058 0.000 0.980 66 D CA 4.296 58.238 54.000 -0.096 0.000 0.842 66 D CB -0.328 40.347 40.800 -0.208 0.000 0.948 66 D HN 0.841 9.136 8.370 0.134 0.155 0.472 67 Q N -0.092 119.739 119.800 0.052 0.000 2.077 67 Q HA -0.386 4.068 4.340 0.190 0.000 0.206 67 Q C 2.390 178.453 176.000 0.105 0.000 0.989 67 Q CA 3.393 59.265 55.803 0.114 0.000 0.853 67 Q CB 0.105 28.887 28.738 0.073 0.000 0.907 67 Q HN 0.396 8.442 8.270 0.024 0.239 0.418 68 M N -4.466 115.168 119.600 0.056 0.000 2.200 68 M HA -0.266 4.225 4.480 0.019 0.000 0.265 68 M C 2.168 178.484 176.300 0.026 0.000 1.066 68 M CA 2.986 58.294 55.300 0.013 0.000 1.127 68 M CB -0.181 32.400 32.600 -0.032 0.000 1.379 68 M HN -0.305 8.013 8.290 0.047 0.000 0.420 69 W N 0.080 121.270 121.300 -0.183 0.000 1.366 69 W HA -0.280 4.288 4.660 -0.153 0.000 0.266 69 W C 2.206 178.695 176.519 -0.049 0.000 0.728 69 W CA 1.447 58.684 57.345 -0.179 0.000 0.940 69 W CB 0.344 29.569 29.460 -0.393 0.000 1.057 69 W HN -0.227 7.911 8.180 0.043 0.068 0.537 70 Q N -3.246 116.871 119.800 0.528 0.000 2.269 70 Q HA -0.229 4.299 4.340 0.313 0.000 0.201 70 Q C 1.223 177.321 176.000 0.163 0.000 0.946 70 Q CA 2.101 58.064 55.803 0.267 0.000 0.877 70 Q CB 0.621 29.381 28.738 0.037 0.000 0.963 70 Q HN 0.162 8.668 8.270 0.392 0.000 0.472 71 H N -2.503 116.611 119.070 0.074 0.000 2.553 71 H HA -0.104 4.472 4.556 0.033 0.000 0.269 71 H C -0.207 175.149 175.328 0.047 0.000 1.011 71 H CA -0.130 55.945 56.048 0.046 0.000 1.150 71 H CB -0.106 29.679 29.762 0.038 0.000 1.339 71 H HN -0.250 8.214 8.280 0.453 0.087 0.604 72 R N 0.000 120.588 120.500 0.147 0.000 0.000 72 R HA 0.000 4.432 4.340 0.079 -0.045 0.000 72 R CA 0.000 56.152 56.100 0.087 0.000 0.000 72 R CB 0.000 30.334 30.300 0.057 0.000 0.000 72 R HN 0.000 8.268 8.270 0.176 0.107 0.000