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 1il8_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKELRcQcIK TYSKPFHPKF IKELRVIESG PHcANTEIIV KLSDGRELcL DATA SEQUENCE DPKENWVQRV VEKFLKRAEN S 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 A HA 0.000 4.329 4.320 0.015 0.000 0.000 2 A C 0.000 177.590 177.584 0.011 0.000 0.000 2 A CA 0.000 52.044 52.037 0.011 0.000 0.000 2 A CB 0.000 19.006 19.000 0.010 0.000 0.000 3 K N 0.669 121.077 120.400 0.012 0.000 2.642 3 K HA 0.174 4.500 4.320 0.009 0.000 0.214 3 K C -0.400 176.207 176.600 0.012 0.000 1.451 3 K CA 0.142 56.435 56.287 0.010 0.000 0.917 3 K CB 0.662 33.167 32.500 0.009 0.000 1.779 3 K HN 0.081 8.340 8.250 0.014 0.000 0.447 4 E N 0.372 120.581 120.200 0.015 0.000 2.278 4 E HA 0.195 4.555 4.350 0.016 0.000 0.272 4 E C -1.591 175.025 176.600 0.026 0.000 0.890 4 E CA -0.057 56.353 56.400 0.018 0.000 0.770 4 E CB 1.640 31.348 29.700 0.014 0.000 1.212 4 E HN -0.147 8.222 8.360 0.015 0.000 0.415 5 L N 2.474 123.718 121.223 0.035 0.000 2.410 5 L HA 0.180 4.552 4.340 0.054 0.000 0.270 5 L C -0.372 176.536 176.870 0.062 0.000 0.983 5 L CA -0.171 54.705 54.840 0.060 0.000 0.822 5 L CB 1.680 43.792 42.059 0.088 0.000 1.285 5 L HN 0.060 8.308 8.230 0.029 0.000 0.409 6 R N 1.535 122.079 120.500 0.073 0.000 2.536 6 R HA 0.255 4.611 4.340 0.026 0.000 0.279 6 R C -0.643 175.717 176.300 0.100 0.000 1.001 6 R CA -1.982 54.153 56.100 0.057 0.000 1.027 6 R CB 0.423 30.751 30.300 0.047 0.000 1.096 6 R HN 0.014 8.328 8.270 0.074 0.000 0.502 7 c N 0.390 118.998 118.600 0.015 0.000 2.727 7 c HA -0.095 4.373 4.570 -0.309 -0.083 0.401 7 c C 0.992 175.187 174.090 0.174 0.000 1.294 7 c CA 0.364 56.671 56.329 -0.036 0.000 2.134 7 c CB 0.193 42.643 42.510 -0.100 0.000 2.724 7 c HN 0.313 8.537 8.230 -0.011 0.000 0.677 8 Q N 0.162 120.142 119.800 0.299 0.000 2.226 8 Q HA -0.201 4.238 4.340 0.166 0.000 0.204 8 Q C -0.077 175.981 176.000 0.097 0.000 0.975 8 Q CA 2.343 58.266 55.803 0.200 0.000 0.866 8 Q CB 0.320 29.178 28.738 0.200 0.000 0.915 8 Q HN 0.313 8.818 8.270 0.326 -0.039 0.440 9 c N -1.728 116.915 118.600 0.072 0.000 2.316 9 c HA 0.252 4.850 4.570 0.048 0.000 0.324 9 c C -0.227 173.883 174.090 0.034 0.000 1.226 9 c CA -0.301 56.057 56.329 0.047 0.000 1.450 9 c CB -0.789 41.746 42.510 0.042 0.000 2.123 9 c HN -0.278 8.225 8.230 0.067 -0.233 0.454 10 I N 3.163 123.755 120.570 0.036 0.000 2.867 10 I HA 0.041 4.222 4.170 0.019 0.000 0.265 10 I C 0.461 176.598 176.117 0.033 0.000 1.162 10 I CA 0.711 62.028 61.300 0.028 0.000 1.471 10 I CB 0.614 38.631 38.000 0.028 0.000 1.123 10 I HN 0.271 8.505 8.210 0.041 0.000 0.440 11 K N -1.439 118.988 120.400 0.045 0.000 2.313 11 K HA 0.218 4.567 4.320 0.049 0.000 0.235 11 K C -1.838 174.813 176.600 0.084 0.000 1.035 11 K CA -0.883 55.438 56.287 0.058 0.000 0.868 11 K CB 2.141 34.677 32.500 0.060 0.000 1.232 11 K HN -0.443 7.836 8.250 0.047 0.000 0.459 12 T N -3.373 111.247 114.554 0.110 0.000 2.804 12 T HA 0.268 4.880 4.350 0.168 -0.162 0.290 12 T C -1.706 173.151 174.700 0.262 0.000 1.099 12 T CA -1.417 60.784 62.100 0.169 0.000 1.011 12 T CB 2.166 71.117 68.868 0.139 0.000 1.291 12 T HN -0.060 8.237 8.240 0.095 0.000 0.523 13 Y N 3.122 123.531 120.300 0.183 0.000 2.353 13 Y HA 0.103 4.736 4.550 0.139 0.000 0.340 13 Y C -0.288 175.793 175.900 0.301 0.000 0.972 13 Y CA -0.890 57.344 58.100 0.224 0.000 1.157 13 Y CB 1.350 39.990 38.460 0.301 0.000 1.157 13 Y HN -0.325 8.209 8.280 0.424 0.000 0.495 14 S N 4.677 120.329 115.700 -0.080 0.000 2.582 14 S HA 0.081 4.672 4.470 0.201 0.000 0.249 14 S C -0.569 173.905 174.600 -0.209 0.000 1.072 14 S CA 0.215 58.406 58.200 -0.015 0.000 1.115 14 S CB 0.185 63.358 63.200 -0.045 0.000 0.790 14 S HN 0.250 8.377 8.310 -0.306 0.000 0.459 15 K N 1.369 121.584 120.400 -0.308 0.000 2.690 15 K HA 0.258 4.366 4.320 -0.353 0.000 0.243 15 K C -2.754 173.622 176.600 -0.373 0.000 0.982 15 K CA -2.854 53.223 56.287 -0.350 0.000 0.955 15 K CB 1.105 33.385 32.500 -0.366 0.000 1.185 15 K HN -0.556 7.515 8.250 -0.138 0.097 0.467 16 P HA -0.018 3.089 4.420 -2.187 0.000 0.266 16 P C -1.175 175.953 177.300 -0.288 0.000 1.195 16 P CA 0.132 62.490 63.100 -1.236 0.000 0.768 16 P CB 0.210 31.221 31.700 -1.148 0.000 0.838 17 F N -0.060 119.850 119.950 -0.067 0.000 2.922 17 F HA 0.452 5.042 4.527 0.106 0.000 0.345 17 F C -1.828 174.116 175.800 0.239 0.000 1.209 17 F CA -2.390 55.687 58.000 0.128 0.000 1.018 17 F CB 1.831 40.925 39.000 0.158 0.000 1.472 17 F HN -0.268 7.461 8.300 -0.952 0.000 0.521 18 H N 1.091 120.510 119.070 0.582 0.000 2.524 18 H HA 0.515 5.181 4.556 0.183 0.000 0.353 18 H C -1.367 174.252 175.328 0.483 0.000 1.136 18 H CA -2.133 54.132 56.048 0.361 0.000 1.193 18 H CB 3.543 33.455 29.762 0.249 0.000 1.558 18 H HN 0.025 8.908 8.280 1.005 0.000 0.515 19 P HA -0.213 4.449 4.420 0.403 0.000 0.226 19 P C 1.095 178.606 177.300 0.351 0.000 1.146 19 P CA 1.350 64.639 63.100 0.315 0.000 0.773 19 P CB 0.156 31.980 31.700 0.207 0.000 0.772 20 K N -0.523 120.161 120.400 0.473 0.000 2.160 20 K HA -0.329 4.025 4.320 0.056 0.000 0.206 20 K C 0.965 177.436 176.600 -0.215 0.000 1.047 20 K CA 2.957 59.243 56.287 -0.002 0.000 0.930 20 K CB -0.265 31.998 32.500 -0.395 0.000 0.720 20 K HN -0.033 8.804 8.250 1.111 0.080 0.450 21 F N -6.235 113.823 119.950 0.180 0.000 2.754 21 F HA -0.025 4.521 4.527 0.032 0.000 0.297 21 F C -0.744 175.053 175.800 -0.005 0.000 1.122 21 F CA 0.475 58.502 58.000 0.046 0.000 1.400 21 F CB 0.626 39.609 39.000 -0.029 0.000 1.117 21 F HN -0.556 7.865 8.300 0.248 0.028 0.587 22 I N -1.340 119.337 120.570 0.179 0.000 2.342 22 I HA 0.025 4.295 4.170 -0.047 -0.128 0.291 22 I C -0.216 175.918 176.117 0.028 0.000 1.010 22 I CA -1.834 59.475 61.300 0.015 0.000 1.308 22 I CB -0.653 37.316 38.000 -0.052 0.000 1.400 22 I HN -0.274 7.869 8.210 0.248 0.216 0.488 23 K N 4.423 124.809 120.400 -0.023 0.000 2.474 23 K HA 0.199 4.663 4.320 0.239 0.000 0.202 23 K C -0.375 176.271 176.600 0.076 0.000 1.248 23 K CA -0.291 56.056 56.287 0.100 0.000 0.946 23 K CB 2.734 35.277 32.500 0.073 0.000 1.102 23 K HN 0.033 8.238 8.250 -0.076 0.000 0.541 24 E N -0.221 119.914 120.200 -0.109 0.000 2.275 24 E HA 0.159 4.548 4.350 0.065 0.000 0.270 24 E C -2.646 173.804 176.600 -0.250 0.000 0.882 24 E CA -0.836 55.515 56.400 -0.082 0.000 0.758 24 E CB 2.703 32.391 29.700 -0.019 0.000 1.195 24 E HN -0.585 7.682 8.360 -0.156 0.000 0.419 25 L N 4.371 125.477 121.223 -0.196 0.000 2.331 25 L HA 0.221 4.414 4.340 -0.245 0.000 0.275 25 L C -0.769 176.081 176.870 -0.033 0.000 1.022 25 L CA -0.472 54.260 54.840 -0.179 0.000 0.812 25 L CB 2.594 44.583 42.059 -0.117 0.000 1.257 25 L HN 0.388 8.616 8.230 -0.004 0.000 0.435 26 R N 4.108 124.589 120.500 -0.030 0.000 2.515 26 R HA 0.291 4.639 4.340 0.014 0.000 0.291 26 R C -2.512 173.793 176.300 0.008 0.000 1.046 26 R CA -0.758 55.341 56.100 -0.001 0.000 0.914 26 R CB 3.217 33.511 30.300 -0.010 0.000 1.191 26 R HN 0.656 8.896 8.270 -0.050 0.000 0.435 27 V N 3.820 123.746 119.914 0.020 0.000 2.444 27 V HA 0.343 4.607 4.120 0.018 -0.134 0.294 27 V C -0.760 175.351 176.094 0.028 0.000 1.022 27 V CA -0.547 61.767 62.300 0.022 0.000 0.850 27 V CB 1.762 33.599 31.823 0.024 0.000 0.992 27 V HN 0.265 8.470 8.190 0.025 0.000 0.426 28 I N 8.979 129.571 120.570 0.036 0.000 2.382 28 I HA 0.258 4.456 4.170 0.047 0.000 0.286 28 I C -1.401 174.750 176.117 0.056 0.000 1.002 28 I CA -1.134 60.199 61.300 0.055 0.000 1.135 28 I CB 2.316 40.367 38.000 0.085 0.000 1.288 28 I HN 0.554 8.784 8.210 0.034 0.000 0.448 29 E N 7.376 127.606 120.200 0.050 0.000 2.371 29 E HA 0.074 4.437 4.350 0.021 0.000 0.257 29 E C -0.462 176.166 176.600 0.047 0.000 1.134 29 E CA -1.247 55.175 56.400 0.035 0.000 0.919 29 E CB 1.652 31.368 29.700 0.026 0.000 1.025 29 E HN 0.309 8.697 8.360 0.047 0.000 0.438 30 S N 1.174 116.882 115.700 0.014 0.000 2.784 30 S HA -0.360 4.177 4.470 -0.055 -0.100 0.322 30 S C -0.070 174.557 174.600 0.044 0.000 1.234 30 S CA 1.042 59.238 58.200 -0.007 0.000 1.064 30 S CB 0.120 63.310 63.200 -0.017 0.000 0.787 30 S HN 0.143 8.456 8.310 0.004 0.000 0.506 31 G N 3.717 112.566 108.800 0.080 0.000 3.108 31 G HA2 0.309 4.346 3.960 0.128 0.000 0.268 31 G HA3 0.309 4.501 3.960 0.386 0.000 0.268 31 G C -1.877 173.137 174.900 0.189 0.000 1.361 31 G CA -1.770 43.457 45.100 0.211 0.000 1.047 31 G HN -0.037 8.141 8.290 -0.049 0.084 0.540 32 P HA -0.014 4.452 4.420 0.076 0.000 0.239 32 P C -0.914 176.488 177.300 0.169 0.000 1.184 32 P CA 1.297 64.472 63.100 0.126 0.000 0.760 32 P CB 0.045 31.793 31.700 0.080 0.000 0.884 33 H N -8.795 110.276 119.070 0.001 0.000 3.205 33 H HA 0.174 4.731 4.556 0.002 0.000 0.252 33 H C -1.875 173.455 175.328 0.002 0.000 1.015 33 H CA -1.479 54.570 56.048 0.002 0.000 1.192 33 H CB 0.402 30.165 29.762 0.002 0.000 1.474 33 H HN -0.093 8.446 8.280 0.640 0.125 0.484 34 c N 0.857 119.055 118.600 -0.670 0.000 2.535 34 c HA 0.202 4.566 4.570 -0.342 0.000 0.319 34 c C -1.652 172.308 174.090 -0.218 0.000 1.171 34 c CA -0.521 55.499 56.329 -0.514 0.000 1.394 34 c CB 1.691 43.751 42.510 -0.751 0.000 1.990 34 c HN -0.604 7.250 8.230 -0.407 0.132 0.466 35 A N 5.951 128.692 122.820 -0.131 0.000 2.462 35 A HA 0.188 4.476 4.320 -0.053 0.000 0.261 35 A C -1.502 176.047 177.584 -0.057 0.000 1.323 35 A CA 0.278 52.274 52.037 -0.068 0.000 0.913 35 A CB -0.103 18.869 19.000 -0.046 0.000 1.028 35 A HN 0.770 8.842 8.150 -0.130 0.000 0.511 36 N N -2.034 116.622 118.700 -0.073 0.000 3.630 36 N HA 0.291 5.010 4.740 -0.036 0.000 0.345 36 N C -2.440 173.046 175.510 -0.041 0.000 1.621 36 N CA -0.900 52.121 53.050 -0.049 0.000 0.678 36 N CB 1.662 40.120 38.487 -0.049 0.000 2.628 36 N HN -0.399 7.815 8.380 -0.110 0.100 0.616 37 T N 1.844 116.379 114.554 -0.032 0.000 2.893 37 T HA 0.296 4.768 4.350 -0.009 -0.127 0.293 37 T C -1.251 173.440 174.700 -0.016 0.000 1.027 37 T CA -0.687 61.403 62.100 -0.017 0.000 0.988 37 T CB 1.741 70.600 68.868 -0.014 0.000 1.043 37 T HN -0.010 8.210 8.240 -0.033 0.000 0.461 38 E N 6.040 126.239 120.200 -0.001 0.000 2.263 38 E HA 0.395 4.742 4.350 -0.005 0.000 0.268 38 E C -2.113 174.493 176.600 0.010 0.000 0.884 38 E CA -1.126 55.276 56.400 0.005 0.000 0.766 38 E CB 3.773 33.483 29.700 0.017 0.000 1.196 38 E HN 0.314 8.680 8.360 0.010 0.000 0.416 39 I N 5.111 125.682 120.570 0.002 0.000 2.287 39 I HA 0.199 4.373 4.170 0.006 0.000 0.290 39 I C -1.370 174.753 176.117 0.009 0.000 1.069 39 I CA -0.215 61.086 61.300 0.002 0.000 1.237 39 I CB 0.197 38.189 38.000 -0.013 0.000 1.418 39 I HN 0.444 8.651 8.210 -0.005 0.000 0.481 40 I N 7.469 128.043 120.570 0.007 0.000 2.834 40 I HA 0.291 4.465 4.170 0.005 0.000 0.305 40 I C -1.627 174.474 176.117 -0.027 0.000 1.008 40 I CA -0.386 60.913 61.300 -0.002 0.000 1.273 40 I CB 2.371 40.371 38.000 0.000 0.000 1.432 40 I HN 0.740 8.885 8.210 0.009 0.070 0.557 41 V N 0.851 120.736 119.914 -0.050 0.000 3.188 41 V HA 0.482 4.622 4.120 -0.114 -0.088 0.305 41 V C -2.600 173.424 176.094 -0.116 0.000 1.232 41 V CA -2.519 59.723 62.300 -0.097 0.000 1.043 41 V CB 4.403 36.175 31.823 -0.084 0.000 1.068 41 V HN -0.009 8.153 8.190 -0.046 0.000 0.439 42 K N 3.404 123.722 120.400 -0.136 0.000 2.397 42 K HA 0.528 4.941 4.320 -0.112 -0.160 0.253 42 K C -1.667 174.864 176.600 -0.116 0.000 0.932 42 K CA -1.659 54.561 56.287 -0.112 0.000 0.795 42 K CB 3.749 36.204 32.500 -0.074 0.000 1.159 42 K HN 0.599 8.747 8.250 -0.170 0.000 0.424 43 L N 3.530 124.684 121.223 -0.114 0.000 2.357 43 L HA 0.601 5.092 4.340 -0.059 -0.186 0.273 43 L C 1.911 178.766 176.870 -0.025 0.000 1.080 43 L CA -1.647 53.146 54.840 -0.077 0.000 0.803 43 L CB 1.044 43.029 42.059 -0.123 0.000 1.174 43 L HN 0.545 8.593 8.230 -0.124 0.108 0.443 44 S N 4.279 119.991 115.700 0.021 0.000 2.407 44 S HA -0.460 4.022 4.470 0.021 0.000 0.235 44 S C 0.648 175.259 174.600 0.019 0.000 1.036 44 S CA 3.234 61.452 58.200 0.030 0.000 1.013 44 S CB 0.143 63.376 63.200 0.055 0.000 0.820 44 S HN 0.074 8.413 8.310 0.048 0.000 0.476 45 D N -2.186 118.224 120.400 0.017 0.000 2.389 45 D HA -0.147 4.501 4.640 0.013 0.000 0.221 45 D C 0.901 177.193 176.300 -0.014 0.000 0.974 45 D CA -0.017 53.984 54.000 0.002 0.000 0.923 45 D CB -0.572 40.220 40.800 -0.015 0.000 0.892 45 D HN -0.435 7.926 8.370 0.027 0.025 0.518 46 G N -0.392 108.397 108.800 -0.019 0.000 2.142 46 G HA2 -0.482 3.466 3.960 -0.020 0.000 0.225 46 G HA3 -0.482 3.468 3.960 -0.016 0.000 0.225 46 G C -0.937 173.941 174.900 -0.037 0.000 1.015 46 G CA 0.016 45.102 45.100 -0.023 0.000 0.716 46 G HN 0.187 8.240 8.290 -0.018 0.227 0.508 47 R N -1.735 118.731 120.500 -0.057 0.000 2.828 47 R HA 0.295 4.600 4.340 -0.058 0.000 0.264 47 R C -2.287 173.959 176.300 -0.091 0.000 1.022 47 R CA -1.777 54.278 56.100 -0.075 0.000 1.021 47 R CB 2.673 32.913 30.300 -0.101 0.000 1.163 47 R HN -0.350 8.044 8.270 -0.060 -0.159 0.494 48 E N 1.614 121.761 120.200 -0.088 0.000 2.263 48 E HA 0.817 5.267 4.350 -0.106 -0.164 0.268 48 E C -1.634 174.908 176.600 -0.097 0.000 0.884 48 E CA -1.091 55.256 56.400 -0.089 0.000 0.766 48 E CB 2.290 31.957 29.700 -0.054 0.000 1.196 48 E HN 0.147 8.461 8.360 -0.077 0.000 0.416 49 L N 2.393 123.541 121.223 -0.125 0.000 2.183 49 L HA 0.489 4.792 4.340 -0.061 0.000 0.253 49 L C -1.837 175.010 176.870 -0.039 0.000 1.048 49 L CA -1.265 53.509 54.840 -0.109 0.000 0.890 49 L CB 4.431 46.323 42.059 -0.279 0.000 1.476 49 L HN -0.040 8.106 8.230 -0.139 0.000 0.455 50 c N -1.520 117.095 118.600 0.025 0.000 2.482 50 c HA 0.331 4.923 4.570 0.037 0.000 0.317 50 c C -1.371 172.797 174.090 0.129 0.000 1.197 50 c CA -0.678 55.688 56.329 0.062 0.000 1.432 50 c CB 0.758 43.306 42.510 0.062 0.000 2.062 50 c HN 0.074 8.336 8.230 0.053 0.000 0.471 51 L N 1.668 122.955 121.223 0.106 0.000 2.334 51 L HA 0.398 4.880 4.340 0.236 0.000 0.270 51 L C -1.467 175.415 176.870 0.021 0.000 1.018 51 L CA -1.236 53.676 54.840 0.120 0.000 0.811 51 L CB 2.201 44.311 42.059 0.085 0.000 1.271 51 L HN 0.010 8.280 8.230 0.065 0.000 0.443 52 D N 0.300 120.679 120.400 -0.034 0.000 2.427 52 D HA 0.363 4.982 4.640 -0.036 0.000 0.226 52 D C -0.791 175.405 176.300 -0.174 0.000 1.076 52 D CA -3.807 50.152 54.000 -0.069 0.000 0.849 52 D CB 1.772 42.557 40.800 -0.024 0.000 1.052 52 D HN 0.273 8.621 8.370 -0.037 0.000 0.515 53 P HA -0.107 4.190 4.420 -0.206 0.000 0.234 53 P C -0.365 176.842 177.300 -0.155 0.000 1.162 53 P CA 0.684 63.690 63.100 -0.156 0.000 0.759 53 P CB 0.119 31.762 31.700 -0.094 0.000 0.813 54 K N -3.353 116.966 120.400 -0.134 0.000 2.432 54 K HA -0.105 4.165 4.320 -0.084 0.000 0.196 54 K C 0.161 176.679 176.600 -0.137 0.000 1.038 54 K CA 0.582 56.808 56.287 -0.102 0.000 0.986 54 K CB 0.460 32.925 32.500 -0.057 0.000 0.782 54 K HN -0.536 7.753 8.250 -0.121 -0.111 0.485 55 E N -0.600 119.443 120.200 -0.261 0.000 2.191 55 E HA 0.116 4.369 4.350 -0.161 0.000 0.278 55 E C -0.101 176.240 176.600 -0.433 0.000 0.972 55 E CA -0.648 55.535 56.400 -0.362 0.000 0.804 55 E CB 1.158 30.458 29.700 -0.666 0.000 1.110 55 E HN -0.226 7.781 8.360 -0.314 0.164 0.394 56 N N 3.541 122.110 118.700 -0.220 0.000 2.142 56 N HA -0.224 4.435 4.740 -0.136 0.000 0.186 56 N C 1.386 176.815 175.510 -0.135 0.000 1.023 56 N CA 3.160 56.132 53.050 -0.129 0.000 0.852 56 N CB 0.118 38.600 38.487 -0.009 0.000 0.998 56 N HN 0.563 8.884 8.380 -0.098 0.000 0.424 57 W N -4.578 116.695 121.300 -0.045 0.000 2.421 57 W HA -0.134 4.480 4.660 -0.077 0.000 0.270 57 W C 0.778 177.226 176.519 -0.119 0.000 1.233 57 W CA 0.913 58.210 57.345 -0.080 0.000 1.226 57 W CB -1.104 28.308 29.460 -0.081 0.000 1.121 57 W HN -0.152 8.043 8.180 0.025 0.000 0.579 58 V N 1.868 121.227 119.914 -0.925 0.000 2.488 58 V HA -0.422 3.268 4.120 -0.716 0.000 0.246 58 V C 2.115 178.011 176.094 -0.330 0.000 1.046 58 V CA 3.493 65.301 62.300 -0.820 0.000 1.053 58 V CB -0.185 31.039 31.823 -0.999 0.000 0.679 58 V HN -0.731 6.556 8.190 -1.245 0.156 0.458 59 Q N -1.506 118.134 119.800 -0.268 0.000 2.364 59 Q HA -0.277 3.992 4.340 -0.118 0.000 0.207 59 Q C 2.538 178.493 176.000 -0.076 0.000 0.970 59 Q CA 2.933 58.655 55.803 -0.135 0.000 0.888 59 Q CB -0.282 28.388 28.738 -0.113 0.000 0.951 59 Q HN -0.441 7.545 8.270 -0.334 0.084 0.469 60 R N -0.514 119.946 120.500 -0.066 0.000 2.055 60 R HA -0.189 4.139 4.340 -0.020 0.000 0.221 60 R C 2.022 178.304 176.300 -0.030 0.000 1.154 60 R CA 3.441 59.526 56.100 -0.024 0.000 0.975 60 R CB 0.384 30.689 30.300 0.009 0.000 0.869 60 R HN -0.561 7.490 8.270 -0.092 0.163 0.437 61 V N -1.340 118.546 119.914 -0.046 0.000 2.469 61 V HA -0.352 3.698 4.120 -0.116 0.000 0.251 61 V C 1.765 177.858 176.094 -0.003 0.000 1.064 61 V CA 3.754 66.001 62.300 -0.088 0.000 1.066 61 V CB -0.690 30.994 31.823 -0.231 0.000 0.667 61 V HN -0.131 8.048 8.190 -0.019 0.000 0.461 62 V N 0.027 119.941 119.914 -0.001 0.000 2.379 62 V HA -0.424 3.771 4.120 0.124 0.000 0.245 62 V C 1.473 177.632 176.094 0.108 0.000 1.044 62 V CA 4.287 66.629 62.300 0.071 0.000 1.036 62 V CB -0.523 31.309 31.823 0.015 0.000 0.664 62 V HN -0.375 7.767 8.190 -0.051 0.017 0.453 63 E N 0.323 120.549 120.200 0.042 0.000 2.077 63 E HA -0.414 3.961 4.350 0.041 0.000 0.193 63 E C 2.216 178.841 176.600 0.042 0.000 0.989 63 E CA 3.427 59.848 56.400 0.035 0.000 0.800 63 E CB -0.362 29.341 29.700 0.004 0.000 0.746 63 E HN -0.636 7.547 8.360 0.006 0.180 0.452 64 K N -1.286 119.136 120.400 0.036 0.000 2.057 64 K HA -0.326 3.996 4.320 0.004 0.000 0.207 64 K C 2.158 178.796 176.600 0.063 0.000 1.049 64 K CA 3.110 59.411 56.287 0.024 0.000 0.931 64 K CB -0.158 32.330 32.500 -0.021 0.000 0.714 64 K HN -0.070 8.188 8.250 0.023 0.005 0.440 65 F N 1.126 121.072 119.950 -0.007 0.000 2.126 65 F HA -0.397 4.145 4.527 0.026 0.000 0.299 65 F C 1.360 177.169 175.800 0.014 0.000 1.096 65 F CA 3.572 61.584 58.000 0.019 0.000 1.255 65 F CB -0.148 38.877 39.000 0.042 0.000 0.997 65 F HN -0.697 7.670 8.300 0.241 0.077 0.479 66 L N -1.415 119.784 121.223 -0.039 0.000 2.056 66 L HA -0.519 3.664 4.340 -0.262 0.000 0.207 66 L C 2.032 178.806 176.870 -0.159 0.000 1.078 66 L CA 3.390 58.147 54.840 -0.138 0.000 0.749 66 L CB -0.249 41.813 42.059 0.005 0.000 0.901 66 L HN -0.384 7.935 8.230 0.150 0.002 0.433 67 K N -1.600 118.746 120.400 -0.090 0.000 2.211 67 K HA -0.335 3.945 4.320 -0.067 0.000 0.203 67 K C 2.607 179.147 176.600 -0.100 0.000 1.050 67 K CA 3.183 59.426 56.287 -0.074 0.000 0.945 67 K CB -0.121 32.357 32.500 -0.036 0.000 0.732 67 K HN -0.200 7.956 8.250 -0.047 0.065 0.451 68 R N -0.641 119.775 120.500 -0.141 0.000 2.080 68 R HA -0.155 4.136 4.340 -0.081 0.000 0.222 68 R C 1.955 178.129 176.300 -0.210 0.000 1.107 68 R CA 2.961 58.979 56.100 -0.137 0.000 0.980 68 R CB 0.041 30.284 30.300 -0.095 0.000 0.879 68 R HN 0.182 8.132 8.270 -0.155 0.228 0.439 69 A N -1.470 121.113 122.820 -0.395 0.000 2.067 69 A HA -0.115 4.034 4.320 -0.285 0.000 0.219 69 A C 1.355 178.813 177.584 -0.210 0.000 1.158 69 A CA 2.320 54.129 52.037 -0.379 0.000 0.661 69 A CB -0.711 17.887 19.000 -0.670 0.000 0.801 69 A HN 0.229 7.942 8.150 -0.545 0.110 0.452 70 E N -1.112 118.982 120.200 -0.178 0.000 2.086 70 E HA -0.240 4.054 4.350 -0.093 0.000 0.190 70 E C 1.724 178.279 176.600 -0.076 0.000 0.975 70 E CA 1.169 57.506 56.400 -0.104 0.000 0.813 70 E CB 0.412 30.061 29.700 -0.085 0.000 0.768 70 E HN -0.293 7.908 8.360 -0.206 0.035 0.457 71 N N -1.351 117.304 118.700 -0.075 0.000 2.309 71 N HA -0.137 4.579 4.740 -0.041 0.000 0.182 71 N C 0.763 176.245 175.510 -0.047 0.000 1.018 71 N CA 1.007 54.026 53.050 -0.051 0.000 0.876 71 N CB 0.644 39.105 38.487 -0.043 0.000 0.972 71 N HN -0.576 7.749 8.380 -0.092 0.000 0.434 72 S N 0.000 115.664 115.700 -0.061 0.000 0.000 72 S HA 0.000 4.448 4.470 -0.036 0.000 0.000 72 S CA 0.000 58.172 58.200 -0.047 0.000 0.000 72 S CB 0.000 63.165 63.200 -0.059 0.000 0.000 72 S HN 0.000 8.233 8.310 -0.083 0.027 0.000