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 2l08_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MVVIRRLPPG LTKEQLEEQL RPLPAHDYFE FFAADLSLYP DATA SEQUENCE HLYSRAYINF RNPDDILLFR DRFDGYIFLD SKGLEYPAVV EFAPFQK 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 4.423 4.480 -0.095 0.000 0.227 1 M C 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 G N 1.140 109.824 108.800 -0.192 0.000 2.474 2 G HA2 0.216 4.063 3.960 -0.189 0.000 0.234 2 G HA3 0.216 4.117 3.960 -0.099 0.000 0.234 2 G C -1.780 172.829 174.900 -0.484 0.000 1.204 2 G CA 0.309 45.275 45.100 -0.223 0.000 0.939 2 G HN 0.224 8.377 8.290 -0.227 0.000 0.491 3 H N -1.364 117.638 119.070 -0.113 0.000 2.961 3 H HA 0.233 4.753 4.556 -0.061 0.000 0.371 3 H C -1.191 174.053 175.328 -0.141 0.000 1.190 3 H CA -0.514 55.444 56.048 -0.150 0.000 1.138 3 H CB 3.098 32.716 29.762 -0.241 0.000 1.816 3 H HN -0.082 8.143 8.280 -0.090 0.000 0.551 4 H N 1.151 120.234 119.070 0.021 0.000 2.555 4 H HA -0.115 4.488 4.556 0.077 0.000 0.269 4 H C -0.348 175.038 175.328 0.097 0.000 0.988 4 H CA 0.518 56.597 56.048 0.052 0.000 1.178 4 H CB 0.637 30.427 29.762 0.047 0.000 1.373 4 H HN 0.043 8.476 8.280 0.255 0.000 0.588 5 H N -0.942 118.123 119.070 -0.007 0.000 3.304 5 H HA -0.251 4.268 4.556 -0.062 0.000 0.323 5 H C -1.400 173.821 175.328 -0.178 0.000 0.959 5 H CA 0.678 56.656 56.048 -0.117 0.000 1.005 5 H CB -0.797 28.855 29.762 -0.183 0.000 1.553 5 H HN -0.089 8.037 8.280 -0.146 0.066 0.352 6 H N 3.114 122.121 119.070 -0.105 0.000 2.472 6 H HA 0.245 4.690 4.556 -0.186 0.000 0.335 6 H C -0.053 175.124 175.328 -0.252 0.000 1.136 6 H CA -0.670 55.290 56.048 -0.147 0.000 1.264 6 H CB 1.144 30.883 29.762 -0.038 0.000 1.486 6 H HN -0.123 8.194 8.280 0.061 0.000 0.517 7 H N 2.504 121.341 119.070 -0.388 0.000 2.929 7 H HA -0.120 4.226 4.556 -0.351 0.000 0.358 7 H C -0.001 175.275 175.328 -0.087 0.000 1.111 7 H CA 0.106 55.998 56.048 -0.260 0.000 1.409 7 H CB 0.946 30.575 29.762 -0.223 0.000 1.373 7 H HN 0.257 7.823 8.280 -1.190 0.000 0.610 8 H N 0.648 119.773 119.070 0.092 0.000 2.803 8 H HA 0.004 4.577 4.556 0.030 0.000 0.330 8 H C -0.015 175.221 175.328 -0.154 0.000 1.057 8 H CA 0.291 56.303 56.048 -0.059 0.000 1.458 8 H CB 0.412 30.057 29.762 -0.196 0.000 1.470 8 H HN 0.198 8.455 8.280 -0.039 0.000 0.560 9 S N 3.240 118.993 115.700 0.089 0.000 2.400 9 S HA 0.010 4.563 4.470 0.138 0.000 0.295 9 S C -0.327 174.374 174.600 0.168 0.000 1.113 9 S CA -0.277 58.003 58.200 0.133 0.000 1.064 9 S CB 0.332 63.650 63.200 0.195 0.000 0.990 9 S HN 0.113 8.507 8.310 0.140 0.000 0.502 10 H N 6.746 125.942 119.070 0.210 0.000 2.487 10 H HA 0.108 4.813 4.556 0.248 0.000 0.333 10 H C -0.670 174.896 175.328 0.396 0.000 1.114 10 H CA -0.818 55.394 56.048 0.273 0.000 1.310 10 H CB 1.520 31.389 29.762 0.179 0.000 1.462 10 H HN 0.006 8.331 8.280 0.076 0.000 0.516 11 M N 0.981 120.976 119.600 0.658 0.000 2.242 11 M HA -0.115 4.610 4.480 0.407 0.000 0.344 11 M C -0.796 175.662 176.300 0.262 0.000 1.140 11 M CA 1.453 56.989 55.300 0.392 0.000 1.160 11 M CB 1.013 33.749 32.600 0.227 0.000 1.491 11 M HN 0.301 9.105 8.290 0.857 0.000 0.459 12 V N 1.351 121.395 119.914 0.218 0.000 2.925 12 V HA 0.578 4.884 4.120 0.012 -0.179 0.311 12 V C -1.787 174.359 176.094 0.086 0.000 1.104 12 V CA -1.066 61.303 62.300 0.115 0.000 0.954 12 V CB 3.721 35.655 31.823 0.184 0.000 1.022 12 V HN 0.196 8.552 8.190 0.278 0.000 0.427 13 V N -0.497 119.421 119.914 0.006 0.000 3.102 13 V HA 0.694 4.785 4.120 -0.048 0.000 0.312 13 V C -2.605 173.470 176.094 -0.031 0.000 1.135 13 V CA -3.293 58.980 62.300 -0.046 0.000 1.022 13 V CB 3.817 35.576 31.823 -0.106 0.000 1.056 13 V HN 0.777 8.949 8.190 -0.030 0.000 0.436 14 I N 1.105 121.644 120.570 -0.051 0.000 2.493 14 I HA 0.718 5.106 4.170 0.047 -0.190 0.298 14 I C -1.355 174.782 176.117 0.033 0.000 0.998 14 I CA -2.469 58.845 61.300 0.023 0.000 1.137 14 I CB 3.370 41.411 38.000 0.069 0.000 1.310 14 I HN -0.456 7.670 8.210 -0.139 0.000 0.445 15 R N 4.601 125.146 120.500 0.075 0.000 2.892 15 R HA 0.477 4.881 4.340 0.108 0.000 0.265 15 R C -0.820 175.549 176.300 0.116 0.000 1.025 15 R CA -2.544 53.609 56.100 0.089 0.000 0.982 15 R CB 3.586 33.917 30.300 0.053 0.000 1.185 15 R HN 0.593 8.803 8.270 0.086 0.112 0.484 16 R N -2.921 117.645 120.500 0.109 0.000 3.322 16 R HA -0.360 4.008 4.340 0.047 0.000 0.266 16 R C -2.015 174.392 176.300 0.179 0.000 1.072 16 R CA 0.376 56.535 56.100 0.098 0.000 0.715 16 R CB -1.811 28.529 30.300 0.067 0.000 1.199 16 R HN 0.543 8.865 8.270 0.088 0.000 0.421 17 L N 0.555 121.938 121.223 0.268 0.000 2.264 17 L HA 0.348 4.891 4.340 0.338 0.000 0.287 17 L C -1.863 175.177 176.870 0.284 0.000 1.039 17 L CA -3.487 51.536 54.840 0.306 0.000 0.829 17 L CB 0.067 42.310 42.059 0.307 0.000 1.211 17 L HN -0.171 8.261 8.230 0.336 0.000 0.427 18 P HA 0.350 4.845 4.420 0.125 0.000 0.286 18 P C -2.285 175.143 177.300 0.214 0.000 1.261 18 P CA -2.868 60.334 63.100 0.170 0.000 0.821 18 P CB -0.022 31.720 31.700 0.070 0.000 1.013 19 P HA -0.070 4.493 4.420 0.238 0.000 0.265 19 P C -0.802 176.641 177.300 0.239 0.000 1.222 19 P CA 0.026 63.220 63.100 0.157 0.000 0.767 19 P CB 0.398 32.163 31.700 0.107 0.000 0.801 20 G N 1.571 110.581 108.800 0.350 0.000 3.962 20 G HA2 0.055 4.209 3.960 0.324 0.000 0.147 20 G HA3 0.055 4.309 3.960 0.490 0.000 0.147 20 G C -2.301 172.762 174.900 0.272 0.000 1.294 20 G CA 0.837 46.154 45.100 0.361 0.000 1.011 20 G HN -0.127 8.395 8.290 0.385 0.000 0.432 21 L N -3.693 117.642 121.223 0.186 0.000 2.421 21 L HA 0.347 4.744 4.340 0.095 0.000 0.263 21 L C -1.113 175.736 176.870 -0.036 0.000 1.122 21 L CA -0.140 54.724 54.840 0.041 0.000 0.804 21 L CB 1.184 43.197 42.059 -0.077 0.000 1.150 21 L HN -0.973 7.356 8.230 0.165 0.000 0.457 22 T N -0.902 113.616 114.554 -0.060 0.000 2.934 22 T HA 0.173 4.555 4.350 -0.076 -0.077 0.283 22 T C 0.977 175.549 174.700 -0.214 0.000 1.005 22 T CA -1.645 60.398 62.100 -0.096 0.000 1.041 22 T CB 1.796 70.647 68.868 -0.028 0.000 1.042 22 T HN -0.434 7.787 8.240 -0.032 0.000 0.505 23 K N 3.741 123.999 120.400 -0.235 0.000 2.144 23 K HA -0.522 3.547 4.320 -0.418 0.000 0.209 23 K C 1.933 178.368 176.600 -0.274 0.000 1.047 23 K CA 3.834 59.957 56.287 -0.273 0.000 0.927 23 K CB -0.871 31.576 32.500 -0.088 0.000 0.716 23 K HN 0.275 8.422 8.250 -0.171 0.000 0.454 24 E N -1.619 118.476 120.200 -0.175 0.000 2.085 24 E HA -0.286 3.961 4.350 -0.171 0.000 0.194 24 E C 1.983 178.474 176.600 -0.182 0.000 0.994 24 E CA 2.761 59.067 56.400 -0.157 0.000 0.801 24 E CB -0.678 28.969 29.700 -0.088 0.000 0.743 24 E HN 0.425 8.690 8.360 -0.127 0.019 0.453 25 Q N -4.680 115.018 119.800 -0.170 0.000 2.356 25 Q HA 0.037 4.468 4.340 -0.125 -0.166 0.205 25 Q C 1.082 176.909 176.000 -0.290 0.000 0.901 25 Q CA 0.624 56.336 55.803 -0.152 0.000 0.938 25 Q CB 1.027 29.742 28.738 -0.039 0.000 1.081 25 Q HN -0.179 7.903 8.270 -0.157 0.094 0.517 26 L N -0.694 120.299 121.223 -0.383 0.000 2.200 26 L HA 0.033 4.060 4.340 -0.522 0.000 0.200 26 L C 1.044 177.568 176.870 -0.575 0.000 1.072 26 L CA 2.200 56.736 54.840 -0.507 0.000 0.787 26 L CB 0.947 42.649 42.059 -0.594 0.000 0.957 26 L HN -0.385 7.437 8.230 -0.352 0.198 0.459 27 E N -0.845 118.927 120.200 -0.713 0.000 2.347 27 E HA -0.342 3.338 4.350 -1.117 0.000 0.196 27 E C 1.328 177.541 176.600 -0.645 0.000 1.008 27 E CA 2.745 58.534 56.400 -1.019 0.000 0.852 27 E CB -0.667 28.086 29.700 -1.578 0.000 0.783 27 E HN 0.369 8.236 8.360 -0.635 0.112 0.505 28 E N -2.103 117.818 120.200 -0.464 0.000 2.130 28 E HA -0.366 3.803 4.350 -0.302 0.000 0.196 28 E C 1.141 177.577 176.600 -0.272 0.000 0.998 28 E CA 2.378 58.587 56.400 -0.318 0.000 0.806 28 E CB -0.844 28.719 29.700 -0.227 0.000 0.738 28 E HN 0.400 8.442 8.360 -0.452 0.047 0.459 29 Q N -3.510 116.108 119.800 -0.305 0.000 2.356 29 Q HA -0.049 4.248 4.340 -0.072 0.000 0.205 29 Q C 0.172 175.946 176.000 -0.378 0.000 0.901 29 Q CA 0.696 56.391 55.803 -0.180 0.000 0.938 29 Q CB 0.270 29.005 28.738 -0.004 0.000 1.081 29 Q HN -0.417 7.607 8.270 -0.389 0.013 0.517 30 L N -1.849 119.126 121.223 -0.413 0.000 2.416 30 L HA 0.047 4.147 4.340 -0.400 0.000 0.216 30 L C 0.489 177.120 176.870 -0.398 0.000 1.098 30 L CA 1.198 55.811 54.840 -0.378 0.000 0.840 30 L CB 1.139 43.048 42.059 -0.250 0.000 0.981 30 L HN -0.638 7.130 8.230 -0.445 0.194 0.462 31 R N -6.302 113.927 120.500 -0.451 0.000 2.698 31 R HA 0.440 4.383 4.340 -0.661 0.000 0.422 31 R C -2.620 173.333 176.300 -0.577 0.000 1.073 31 R CA -2.643 53.165 56.100 -0.487 0.000 1.054 31 R CB -0.982 29.242 30.300 -0.126 0.000 1.373 31 R HN -0.268 7.724 8.270 -0.464 0.000 0.593 32 P HA -0.000 4.283 4.420 -0.228 0.000 0.253 32 P C -1.368 175.658 177.300 -0.456 0.000 1.459 32 P CA -0.227 62.681 63.100 -0.320 0.000 0.908 32 P CB -0.332 31.322 31.700 -0.078 0.000 1.470 33 L N -0.494 120.100 121.223 -1.047 0.000 2.466 33 L HA 0.056 3.490 4.340 -1.509 0.000 0.257 33 L C -0.738 175.911 176.870 -0.369 0.000 1.189 33 L CA -1.566 52.569 54.840 -1.175 0.000 0.813 33 L CB -1.307 39.867 42.059 -1.475 0.000 1.118 33 L HN -0.605 6.710 8.230 -1.327 0.119 0.471 34 P HA -0.109 4.359 4.420 0.080 0.000 0.209 34 P C -1.184 176.196 177.300 0.134 0.000 1.203 34 P CA 1.345 64.490 63.100 0.075 0.000 0.916 34 P CB 0.340 32.114 31.700 0.124 0.000 0.763 35 A N -0.521 122.375 122.820 0.126 0.000 2.540 35 A HA 0.403 4.767 4.320 0.073 0.000 0.340 35 A C -2.116 175.543 177.584 0.126 0.000 1.424 35 A CA -0.883 51.223 52.037 0.116 0.000 0.940 35 A CB 0.249 19.330 19.000 0.135 0.000 1.149 35 A HN -0.210 8.327 8.150 0.118 -0.316 0.505 36 H N 0.477 119.486 119.070 -0.102 0.000 2.984 36 H HA 0.725 5.297 4.556 -0.124 -0.090 0.277 36 H C -2.268 173.006 175.328 -0.090 0.000 1.502 36 H CA -1.134 54.808 56.048 -0.177 0.000 1.195 36 H CB 2.220 31.721 29.762 -0.434 0.000 1.866 36 H HN -0.235 8.006 8.280 -0.066 0.000 0.594 37 D N -2.231 118.060 120.400 -0.182 0.000 2.781 37 D HA 0.380 4.838 4.640 -0.304 0.000 0.295 37 D C -1.968 174.422 176.300 0.150 0.000 1.143 37 D CA -2.034 51.869 54.000 -0.161 0.000 1.076 37 D CB 4.195 44.927 40.800 -0.115 0.000 1.444 37 D HN 0.230 8.499 8.370 -0.002 0.100 0.567 38 Y N -5.766 114.523 120.300 -0.018 0.000 2.558 38 Y HA 0.199 4.872 4.550 0.204 0.000 0.333 38 Y C -2.251 173.597 175.900 -0.088 0.000 1.125 38 Y CA -1.162 57.002 58.100 0.107 0.000 1.039 38 Y CB 1.748 40.394 38.460 0.310 0.000 1.331 38 Y HN -0.045 8.005 8.280 -0.383 0.000 0.456 39 F N 0.985 120.816 119.950 -0.197 0.000 2.561 39 F HA 0.284 4.654 4.527 -0.261 0.000 0.384 39 F C -0.319 175.190 175.800 -0.485 0.000 1.131 39 F CA -1.272 56.540 58.000 -0.314 0.000 1.133 39 F CB 3.791 42.669 39.000 -0.203 0.000 1.506 39 F HN -0.335 8.004 8.300 0.064 0.000 0.499 40 E N 0.187 120.370 120.200 -0.027 0.000 2.415 40 E HA -0.118 4.228 4.350 -0.008 0.000 0.260 40 E C -1.243 175.266 176.600 -0.151 0.000 1.016 40 E CA 0.476 56.852 56.400 -0.039 0.000 0.924 40 E CB -0.348 29.400 29.700 0.081 0.000 0.961 40 E HN 0.124 8.621 8.360 0.228 0.000 0.459 41 F N 2.584 122.632 119.950 0.163 0.000 2.443 41 F HA 0.218 4.803 4.527 0.096 0.000 0.335 41 F C -0.409 175.399 175.800 0.014 0.000 1.104 41 F CA -1.679 56.349 58.000 0.045 0.000 1.013 41 F CB 1.819 40.768 39.000 -0.085 0.000 1.136 41 F HN -0.082 8.317 8.300 0.165 0.000 0.470 42 F N 0.614 120.666 119.950 0.171 0.000 2.399 42 F HA 0.119 4.691 4.527 0.075 0.000 0.313 42 F C -1.992 173.846 175.800 0.065 0.000 1.202 42 F CA -1.092 56.954 58.000 0.076 0.000 1.192 42 F CB 0.924 39.924 39.000 -0.000 0.000 1.256 42 F HN 0.123 8.568 8.300 0.242 0.000 0.558 43 A N 0.065 123.044 122.820 0.264 0.000 2.380 43 A HA 0.114 4.437 4.320 0.005 0.000 0.315 43 A C -1.890 175.848 177.584 0.256 0.000 1.101 43 A CA -1.247 50.876 52.037 0.144 0.000 0.771 43 A CB 2.043 21.102 19.000 0.097 0.000 1.287 43 A HN -0.072 8.288 8.150 0.350 0.000 0.436 44 A N 1.082 124.015 122.820 0.187 0.000 2.594 44 A HA 0.239 4.683 4.320 0.207 0.000 0.296 44 A C -2.929 174.754 177.584 0.165 0.000 1.061 44 A CA -0.095 52.072 52.037 0.218 0.000 0.689 44 A CB 2.554 21.742 19.000 0.314 0.000 1.280 44 A HN -0.224 7.991 8.150 0.108 0.000 0.406 45 D N 2.344 122.843 120.400 0.166 0.000 2.373 45 D HA 0.326 5.037 4.640 0.117 0.000 0.227 45 D C 0.822 177.226 176.300 0.173 0.000 1.091 45 D CA -0.002 54.081 54.000 0.137 0.000 0.840 45 D CB 1.538 42.398 40.800 0.101 0.000 1.060 45 D HN 0.064 8.541 8.370 0.179 0.000 0.502 46 L N 0.260 121.585 121.223 0.171 0.000 2.191 46 L HA -0.113 4.382 4.340 0.258 0.000 0.212 46 L C 0.234 177.190 176.870 0.144 0.000 1.103 46 L CA 2.377 57.333 54.840 0.193 0.000 0.769 46 L CB -0.234 41.929 42.059 0.173 0.000 0.908 46 L HN -0.389 7.930 8.230 0.149 0.000 0.438 47 S N -0.033 115.724 115.700 0.095 0.000 3.455 47 S HA -0.084 4.414 4.470 0.046 0.000 0.288 47 S C -0.963 173.649 174.600 0.020 0.000 1.231 47 S CA 0.917 59.148 58.200 0.051 0.000 1.031 47 S CB -0.903 62.321 63.200 0.039 0.000 1.570 47 S HN -0.324 8.024 8.310 0.094 0.018 0.519 48 L N 1.135 122.346 121.223 -0.021 0.000 3.000 48 L HA -0.357 3.789 4.340 -0.322 0.000 0.682 48 L C -1.312 175.474 176.870 -0.139 0.000 1.047 48 L CA 0.314 55.053 54.840 -0.169 0.000 1.334 48 L CB -2.023 39.954 42.059 -0.137 0.000 1.859 48 L HN -0.375 7.844 8.230 0.010 0.017 0.890 49 Y N -0.182 120.156 120.300 0.064 0.000 2.652 49 Y HA 0.104 4.915 4.550 0.097 -0.203 0.344 49 Y C -0.297 175.660 175.900 0.095 0.000 1.254 49 Y CA -2.882 55.270 58.100 0.087 0.000 1.480 49 Y CB -0.370 38.146 38.460 0.094 0.000 1.345 49 Y HN -0.150 7.894 8.280 -0.394 0.000 0.617 50 P HA -0.013 4.498 4.420 0.152 0.000 0.258 50 P C -0.791 176.705 177.300 0.325 0.000 1.403 50 P CA 0.211 63.443 63.100 0.220 0.000 0.826 50 P CB -0.108 31.694 31.700 0.170 0.000 1.414 51 H N -3.648 115.627 119.070 0.341 0.000 4.884 51 H HA -0.465 4.383 4.556 0.487 0.000 0.061 51 H C -1.398 174.041 175.328 0.185 0.000 0.590 51 H CA 1.614 57.845 56.048 0.305 0.000 0.961 51 H CB -1.024 28.835 29.762 0.162 0.000 0.443 51 H HN 0.081 8.642 8.280 0.672 0.122 0.794 52 L N -3.014 118.410 121.223 0.336 0.000 2.482 52 L HA -0.011 4.477 4.340 0.246 0.000 0.273 52 L C -0.600 176.355 176.870 0.141 0.000 1.228 52 L CA 0.809 55.766 54.840 0.196 0.000 0.827 52 L CB -0.115 41.988 42.059 0.074 0.000 1.099 52 L HN -0.427 7.889 8.230 0.275 0.078 0.494 53 Y N 1.567 121.854 120.300 -0.021 0.000 2.334 53 Y HA 0.188 4.633 4.550 -0.175 0.000 0.328 53 Y C -0.227 175.551 175.900 -0.203 0.000 1.130 53 Y CA -0.176 57.846 58.100 -0.130 0.000 1.163 53 Y CB 1.740 40.140 38.460 -0.100 0.000 1.207 53 Y HN -0.089 8.321 8.280 0.216 0.000 0.471 54 S N 4.862 119.765 115.700 -1.327 0.000 2.546 54 S HA 0.269 4.247 4.470 -0.820 0.000 0.274 54 S C -1.738 171.964 174.600 -1.496 0.000 1.121 54 S CA -1.174 56.310 58.200 -1.193 0.000 0.887 54 S CB 3.178 65.933 63.200 -0.742 0.000 1.094 54 S HN 0.303 7.757 8.310 -1.425 0.000 0.474 55 R N 2.456 122.502 120.500 -0.757 0.000 2.562 55 R HA 0.080 4.159 4.340 -0.434 0.000 0.298 55 R C -1.807 174.349 176.300 -0.239 0.000 0.961 55 R CA -0.787 55.032 56.100 -0.467 0.000 0.881 55 R CB 1.937 32.003 30.300 -0.390 0.000 1.159 55 R HN 0.116 8.105 8.270 -0.468 0.000 0.450 56 A N 4.417 127.210 122.820 -0.044 0.000 2.304 56 A HA 0.213 4.608 4.320 0.125 0.000 0.301 56 A C -1.725 175.664 177.584 -0.325 0.000 1.132 56 A CA -1.199 50.853 52.037 0.025 0.000 0.819 56 A CB 2.333 21.536 19.000 0.337 0.000 1.094 56 A HN 0.219 8.401 8.150 0.053 0.000 0.492 57 Y N -1.167 119.083 120.300 -0.083 0.000 2.393 57 Y HA 0.236 4.738 4.550 -0.081 0.000 0.341 57 Y C -1.235 174.630 175.900 -0.059 0.000 0.988 57 Y CA -0.893 57.124 58.100 -0.138 0.000 1.078 57 Y CB 2.828 41.077 38.460 -0.352 0.000 1.203 57 Y HN -0.564 7.708 8.280 -0.013 0.000 0.453 58 I N 0.312 120.991 120.570 0.181 0.000 2.530 58 I HA 0.176 4.522 4.170 0.293 0.000 0.297 58 I C -2.248 174.076 176.117 0.344 0.000 1.011 58 I CA -1.176 60.279 61.300 0.259 0.000 1.107 58 I CB 3.100 41.227 38.000 0.212 0.000 1.285 58 I HN 0.729 9.026 8.210 0.145 0.000 0.436 59 N N 2.987 121.902 118.700 0.358 0.000 2.240 59 N HA 0.344 5.394 4.740 0.516 0.000 0.302 59 N C -1.723 173.937 175.510 0.250 0.000 1.106 59 N CA -1.848 51.453 53.050 0.417 0.000 0.778 59 N CB 3.212 41.970 38.487 0.452 0.000 1.431 59 N HN -0.152 8.407 8.380 0.297 0.000 0.479 60 F N -0.302 119.766 119.950 0.198 0.000 2.613 60 F HA 0.140 4.781 4.527 0.189 0.000 0.342 60 F C -0.727 175.142 175.800 0.116 0.000 1.066 60 F CA -0.580 57.520 58.000 0.168 0.000 1.002 60 F CB 3.654 42.757 39.000 0.171 0.000 1.319 60 F HN 0.248 8.899 8.300 0.586 0.000 0.495 61 R N -3.439 117.241 120.500 0.300 0.000 2.369 61 R HA 0.180 4.573 4.340 0.088 0.000 0.210 61 R C -1.162 175.296 176.300 0.264 0.000 0.881 61 R CA -0.746 55.441 56.100 0.146 0.000 1.031 61 R CB 1.849 32.154 30.300 0.009 0.000 1.184 61 R HN -0.088 8.396 8.270 0.356 0.000 0.581 62 N N -2.505 116.419 118.700 0.373 0.000 2.310 62 N HA 0.455 5.461 4.740 0.443 0.000 0.292 62 N C -1.988 173.675 175.510 0.256 0.000 1.049 62 N CA -3.184 50.094 53.050 0.380 0.000 0.849 62 N CB 2.572 41.285 38.487 0.376 0.000 1.532 62 N HN -0.844 7.796 8.380 0.433 0.000 0.479 63 P HA -0.106 4.330 4.420 0.025 0.000 0.222 63 P C -0.280 177.062 177.300 0.070 0.000 1.147 63 P CA 1.889 65.017 63.100 0.047 0.000 0.790 63 P CB 0.383 32.069 31.700 -0.023 0.000 0.780 64 D N -2.702 117.748 120.400 0.084 0.000 2.149 64 D HA -0.239 4.447 4.640 0.075 0.000 0.201 64 D C 1.782 178.192 176.300 0.183 0.000 0.972 64 D CA 4.078 58.138 54.000 0.100 0.000 0.835 64 D CB -0.598 40.245 40.800 0.072 0.000 0.966 64 D HN -0.426 8.126 8.370 0.083 -0.132 0.476 65 D N 0.363 120.920 120.400 0.261 0.000 2.178 65 D HA -0.219 4.636 4.640 0.359 0.000 0.201 65 D C 2.129 178.721 176.300 0.486 0.000 0.980 65 D CA 2.938 57.173 54.000 0.392 0.000 0.842 65 D CB 0.028 41.099 40.800 0.451 0.000 0.948 65 D HN -0.806 7.629 8.370 0.255 0.088 0.472 66 I N -1.228 119.463 120.570 0.203 0.000 2.058 66 I HA -0.508 3.428 4.170 -0.388 0.000 0.235 66 I C 1.770 177.945 176.117 0.096 0.000 1.053 66 I CA 3.658 64.865 61.300 -0.156 0.000 1.313 66 I CB -0.032 37.751 38.000 -0.362 0.000 1.039 66 I HN -0.758 7.419 8.210 0.147 0.120 0.396 67 L N -3.551 117.748 121.223 0.127 0.000 2.261 67 L HA -0.241 4.183 4.340 0.139 0.000 0.216 67 L C 2.063 179.025 176.870 0.154 0.000 1.114 67 L CA 2.871 57.798 54.840 0.145 0.000 0.777 67 L CB -1.456 40.686 42.059 0.139 0.000 0.910 67 L HN -0.756 7.546 8.230 0.121 0.000 0.440 68 L N 0.639 121.987 121.223 0.209 0.000 1.948 68 L HA -0.327 4.081 4.340 0.113 0.000 0.212 68 L C 1.474 178.457 176.870 0.187 0.000 1.074 68 L CA 3.224 58.187 54.840 0.204 0.000 0.753 68 L CB -0.231 42.018 42.059 0.316 0.000 0.888 68 L HN -0.683 7.649 8.230 0.233 0.038 0.432 69 F N -3.113 116.949 119.950 0.186 0.000 2.416 69 F HA -0.109 4.593 4.527 0.292 0.000 0.296 69 F C 2.219 178.160 175.800 0.235 0.000 1.099 69 F CA 3.288 61.431 58.000 0.238 0.000 1.427 69 F CB -0.065 39.027 39.000 0.154 0.000 1.079 69 F HN -0.710 8.007 8.300 0.695 0.000 0.536 70 R N -0.209 120.467 120.500 0.295 0.000 2.120 70 R HA -0.341 4.088 4.340 0.148 0.000 0.234 70 R C 0.991 177.368 176.300 0.129 0.000 1.123 70 R CA 2.920 59.101 56.100 0.135 0.000 0.975 70 R CB -0.527 29.739 30.300 -0.058 0.000 0.866 70 R HN 0.295 8.743 8.270 0.298 0.000 0.446 71 D N -3.171 117.300 120.400 0.118 0.000 2.137 71 D HA -0.129 4.559 4.640 0.080 0.000 0.202 71 D C 1.869 178.197 176.300 0.048 0.000 0.970 71 D CA 2.437 56.484 54.000 0.078 0.000 0.837 71 D CB 0.562 41.397 40.800 0.058 0.000 0.981 71 D HN -0.758 7.670 8.370 0.129 0.019 0.475 72 R N -2.148 118.363 120.500 0.018 0.000 2.153 72 R HA -0.081 4.185 4.340 -0.122 0.000 0.218 72 R C 1.756 177.935 176.300 -0.201 0.000 1.072 72 R CA 2.292 58.317 56.100 -0.124 0.000 0.990 72 R CB -0.158 29.990 30.300 -0.254 0.000 0.889 72 R HN -0.764 7.537 8.270 0.051 0.000 0.452 73 F N -1.989 117.939 119.950 -0.038 0.000 2.727 73 F HA 0.090 4.563 4.527 -0.089 0.000 0.302 73 F C -1.050 174.830 175.800 0.133 0.000 1.097 73 F CA 0.002 58.010 58.000 0.014 0.000 1.330 73 F CB 0.244 39.275 39.000 0.051 0.000 1.084 73 F HN -0.294 8.197 8.300 0.317 0.000 0.578 74 D N 0.773 121.300 120.400 0.212 0.000 2.380 74 D HA -0.196 4.549 4.640 0.175 0.000 0.270 74 D C 0.417 176.814 176.300 0.163 0.000 1.363 74 D CA 0.836 54.935 54.000 0.165 0.000 1.057 74 D CB -0.899 39.966 40.800 0.109 0.000 1.096 74 D HN -0.872 7.526 8.370 0.157 0.067 0.524 75 G N 4.632 113.553 108.800 0.202 0.000 2.417 75 G HA2 -0.396 3.730 3.960 0.148 0.000 0.291 75 G HA3 -0.396 3.634 3.960 0.115 0.000 0.291 75 G C -1.220 173.793 174.900 0.188 0.000 1.094 75 G CA 0.370 45.567 45.100 0.161 0.000 1.146 75 G HN -0.180 8.254 8.290 0.240 0.000 0.519 76 Y N -0.560 119.793 120.300 0.088 0.000 2.446 76 Y HA 0.369 4.938 4.550 0.032 0.000 0.338 76 Y C -2.333 173.640 175.900 0.121 0.000 1.055 76 Y CA -2.529 55.608 58.100 0.061 0.000 1.101 76 Y CB 2.251 40.702 38.460 -0.014 0.000 1.221 76 Y HN -0.581 7.953 8.280 0.423 0.000 0.460 77 I N 2.383 122.855 120.570 -0.163 0.000 2.297 77 I HA 0.052 4.272 4.170 -0.209 -0.176 0.291 77 I C -1.049 174.942 176.117 -0.210 0.000 1.033 77 I CA -1.965 59.216 61.300 -0.199 0.000 1.253 77 I CB -1.137 36.827 38.000 -0.060 0.000 1.396 77 I HN 0.090 8.338 8.210 0.062 0.000 0.476 78 F N 9.703 129.408 119.950 -0.409 0.000 2.408 78 F HA 0.164 4.691 4.527 0.001 0.000 0.344 78 F C -2.095 173.760 175.800 0.092 0.000 1.112 78 F CA -1.066 56.877 58.000 -0.094 0.000 1.096 78 F CB 2.865 41.838 39.000 -0.046 0.000 1.129 78 F HN 0.471 8.555 8.300 -0.187 0.103 0.486 79 L N 7.445 128.316 121.223 -0.587 0.000 2.296 79 L HA 0.349 4.735 4.340 -0.250 -0.196 0.286 79 L C -0.672 175.921 176.870 -0.463 0.000 1.023 79 L CA -1.413 53.190 54.840 -0.395 0.000 0.812 79 L CB 2.035 43.938 42.059 -0.260 0.000 1.223 79 L HN 0.196 7.938 8.230 -0.812 0.000 0.421 80 D N 3.504 123.811 120.400 -0.156 0.000 2.411 80 D HA 0.054 4.681 4.640 -0.021 0.000 0.251 80 D C 1.233 177.502 176.300 -0.052 0.000 1.201 80 D CA -0.888 53.106 54.000 -0.010 0.000 0.996 80 D CB 1.809 42.720 40.800 0.186 0.000 1.101 80 D HN -0.204 8.080 8.370 -0.143 0.000 0.504 81 S N 2.158 117.857 115.700 -0.002 0.000 2.380 81 S HA -0.253 4.203 4.470 -0.023 0.000 0.229 81 S C 0.670 175.261 174.600 -0.015 0.000 1.043 81 S CA 2.878 61.073 58.200 -0.007 0.000 1.038 81 S CB -0.148 63.063 63.200 0.018 0.000 0.872 81 S HN 0.314 8.647 8.310 0.038 0.000 0.456 82 K N -2.222 118.174 120.400 -0.006 0.000 2.439 82 K HA -0.019 4.295 4.320 -0.010 0.000 0.197 82 K C 0.929 177.502 176.600 -0.046 0.000 1.041 82 K CA -0.261 56.017 56.287 -0.015 0.000 0.970 82 K CB 0.191 32.692 32.500 0.002 0.000 0.773 82 K HN -0.368 8.226 8.250 0.015 -0.335 0.479 83 G N -0.735 108.022 108.800 -0.072 0.000 2.142 83 G HA2 -0.258 3.676 3.960 -0.113 0.000 0.225 83 G HA3 -0.258 3.652 3.960 -0.083 0.000 0.225 83 G C -0.793 174.017 174.900 -0.150 0.000 1.015 83 G CA -0.103 44.936 45.100 -0.102 0.000 0.716 83 G HN -0.165 7.865 8.290 -0.066 0.220 0.508 84 L N 0.137 121.242 121.223 -0.196 0.000 2.485 84 L HA -0.177 3.993 4.340 -0.283 0.000 0.279 84 L C -0.063 176.484 176.870 -0.539 0.000 1.124 84 L CA -0.181 54.439 54.840 -0.366 0.000 0.888 84 L CB -0.631 41.162 42.059 -0.442 0.000 1.217 84 L HN -0.455 7.690 8.230 -0.141 0.000 0.464 85 E N 4.065 124.040 120.200 -0.375 0.000 2.292 85 E HA -0.149 4.174 4.350 -0.220 -0.105 0.265 85 E C -0.693 175.707 176.600 -0.334 0.000 1.093 85 E CA 0.479 56.710 56.400 -0.281 0.000 0.922 85 E CB -0.097 29.507 29.700 -0.161 0.000 1.001 85 E HN 0.366 8.557 8.360 -0.281 0.000 0.444 86 Y N 5.030 125.325 120.300 -0.009 0.000 2.594 86 Y HA 0.277 4.845 4.550 0.029 0.000 0.342 86 Y C -1.169 174.687 175.900 -0.073 0.000 1.010 86 Y CA -2.619 55.490 58.100 0.016 0.000 1.270 86 Y CB 0.435 38.967 38.460 0.119 0.000 1.125 86 Y HN 0.688 8.843 8.280 -0.029 0.108 0.513 87 P HA 0.188 4.725 4.420 -0.039 -0.140 0.220 87 P C -1.434 175.905 177.300 0.064 0.000 1.806 87 P CA -1.272 61.838 63.100 0.017 0.000 0.976 87 P CB -1.648 30.062 31.700 0.018 0.000 1.952 88 A N 2.409 125.265 122.820 0.059 0.000 2.515 88 A HA -0.017 4.551 4.320 0.158 -0.154 0.263 88 A C -0.917 176.797 177.584 0.217 0.000 1.096 88 A CA 0.368 52.504 52.037 0.164 0.000 0.769 88 A CB 0.458 19.598 19.000 0.234 0.000 1.040 88 A HN -0.257 7.800 8.150 -0.069 0.052 0.505 89 V N 6.621 126.633 119.914 0.163 0.000 2.347 89 V HA 0.189 4.509 4.120 0.175 -0.095 0.280 89 V C -0.832 175.336 176.094 0.123 0.000 1.021 89 V CA -0.808 61.579 62.300 0.144 0.000 0.847 89 V CB 1.772 33.652 31.823 0.095 0.000 0.990 89 V HN 0.180 8.454 8.190 0.139 0.000 0.444 90 V N 9.046 129.040 119.914 0.134 0.000 2.432 90 V HA 0.365 4.679 4.120 0.060 -0.158 0.275 90 V C -0.911 175.174 176.094 -0.015 0.000 1.043 90 V CA -1.419 60.925 62.300 0.073 0.000 0.925 90 V CB 0.902 32.793 31.823 0.113 0.000 0.985 90 V HN 0.564 8.859 8.190 0.175 0.000 0.466 91 E N 6.498 126.656 120.200 -0.071 0.000 2.456 91 E HA 0.321 4.542 4.350 -0.215 0.000 0.276 91 E C -1.840 174.632 176.600 -0.213 0.000 0.981 91 E CA -2.567 53.755 56.400 -0.130 0.000 0.814 91 E CB 3.238 32.944 29.700 0.010 0.000 1.382 91 E HN 0.271 8.604 8.360 -0.044 0.000 0.459 92 F N -0.702 119.241 119.950 -0.012 0.000 2.467 92 F HA 0.020 4.531 4.527 -0.028 0.000 0.362 92 F C 0.553 176.176 175.800 -0.296 0.000 1.090 92 F CA 0.526 58.476 58.000 -0.083 0.000 1.202 92 F CB 0.381 39.401 39.000 0.032 0.000 1.113 92 F HN 0.163 8.580 8.300 0.195 0.000 0.541 93 A N 4.713 127.373 122.820 -0.266 0.000 2.425 93 A HA 0.125 4.329 4.320 -0.192 0.000 0.249 93 A C -2.120 175.044 177.584 -0.700 0.000 1.084 93 A CA -1.983 49.848 52.037 -0.343 0.000 0.781 93 A CB -0.373 18.514 19.000 -0.188 0.000 1.019 93 A HN 0.246 8.190 8.150 -0.167 0.105 0.490 94 P HA -0.102 4.135 4.420 -0.304 0.000 0.252 94 P C -1.414 175.729 177.300 -0.261 0.000 1.183 94 P CA 0.353 63.273 63.100 -0.300 0.000 0.973 94 P CB -0.719 30.910 31.700 -0.119 0.000 0.990 95 F N 5.015 124.963 119.950 -0.004 0.000 2.572 95 F HA -0.024 4.511 4.527 0.013 0.000 0.370 95 F C 0.184 175.980 175.800 -0.007 0.000 1.103 95 F CA 0.730 58.725 58.000 -0.010 0.000 1.286 95 F CB 0.329 39.294 39.000 -0.058 0.000 1.105 95 F HN -0.111 7.917 8.300 -0.453 0.000 0.583 96 Q N 4.609 124.515 119.800 0.176 0.000 2.295 96 Q HA 0.103 4.497 4.340 0.090 0.000 0.259 96 Q C -0.922 175.135 176.000 0.095 0.000 0.966 96 Q CA -0.346 55.516 55.803 0.098 0.000 0.763 96 Q CB 1.518 30.285 28.738 0.047 0.000 1.283 96 Q HN 0.232 8.626 8.270 0.207 0.000 0.445 97 K N 0.000 120.446 120.400 0.077 0.000 2.780 97 K HA 0.000 4.366 4.320 0.077 0.000 0.191 97 K CA 0.000 56.324 56.287 0.062 0.000 0.838 97 K CB 0.000 32.525 32.500 0.041 0.000 1.064 97 K HN 0.000 8.292 8.250 0.070 0.000 0.543