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 1ilq_1_A 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 0.667 121.074 120.400 0.012 0.000 2.642 3 K HA 0.174 4.499 4.320 0.009 0.000 0.214 3 K C -0.400 176.208 176.600 0.012 0.000 1.451 3 K CA 0.142 56.435 56.287 0.010 0.000 0.917 3 K CB 0.661 33.167 32.500 0.008 0.000 1.779 3 K HN 0.081 8.340 8.250 0.014 0.000 0.447 4 E N 0.374 120.583 120.200 0.015 0.000 2.278 4 E HA 0.196 4.555 4.350 0.016 0.000 0.272 4 E C -1.589 175.026 176.600 0.026 0.000 0.890 4 E CA -0.059 56.351 56.400 0.017 0.000 0.770 4 E CB 1.639 31.347 29.700 0.013 0.000 1.212 4 E HN -0.146 8.222 8.360 0.015 0.000 0.415 5 L N 2.471 123.715 121.223 0.035 0.000 2.410 5 L HA 0.180 4.552 4.340 0.054 0.000 0.270 5 L C -0.371 176.536 176.870 0.062 0.000 0.983 5 L CA -0.169 54.706 54.840 0.059 0.000 0.822 5 L CB 1.682 43.794 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 1.539 122.082 120.500 0.072 0.000 2.536 6 R HA 0.258 4.613 4.340 0.025 0.000 0.279 6 R C -0.594 175.766 176.300 0.100 0.000 1.001 6 R CA -1.986 54.148 56.100 0.056 0.000 1.027 6 R CB 0.417 30.744 30.300 0.045 0.000 1.096 6 R HN 0.019 8.333 8.270 0.073 0.000 0.502 7 c N 0.681 119.289 118.600 0.014 0.000 2.727 7 c HA -0.098 4.370 4.570 -0.308 -0.083 0.401 7 c C 1.301 175.495 174.090 0.175 0.000 1.294 7 c CA 0.483 56.790 56.329 -0.036 0.000 2.134 7 c CB 0.479 42.930 42.510 -0.099 0.000 2.724 7 c HN 0.354 8.577 8.230 -0.012 0.000 0.677 8 Q N 0.601 120.578 119.800 0.294 0.000 2.050 8 Q HA -0.218 4.223 4.340 0.169 0.000 0.202 8 Q C 0.715 176.773 176.000 0.097 0.000 0.980 8 Q CA 2.509 58.431 55.803 0.200 0.000 0.840 8 Q CB 0.263 29.120 28.738 0.200 0.000 0.898 8 Q HN 0.267 8.787 8.270 0.323 -0.055 0.424 9 c N -0.454 118.190 118.600 0.074 0.000 2.540 9 c HA -0.083 4.515 4.570 0.045 0.000 0.377 9 c C 1.259 175.372 174.090 0.038 0.000 1.274 9 c CA 1.197 57.555 56.329 0.048 0.000 1.718 9 c CB -2.184 40.352 42.510 0.043 0.000 2.391 9 c HN -0.185 8.469 8.230 0.078 -0.378 0.565 10 I N 3.514 124.105 120.570 0.035 0.000 2.142 10 I HA -0.294 3.892 4.170 0.027 0.000 0.240 10 I C 0.196 176.329 176.117 0.027 0.000 1.078 10 I CA 1.949 63.266 61.300 0.028 0.000 1.343 10 I CB 0.357 38.372 38.000 0.024 0.000 1.046 10 I HN 0.196 8.427 8.210 0.035 0.000 0.405 11 K N -3.049 117.372 120.400 0.036 0.000 2.399 11 K HA 0.169 4.510 4.320 0.035 0.000 0.260 11 K C -1.422 175.217 176.600 0.064 0.000 1.049 11 K CA -1.484 54.830 56.287 0.044 0.000 0.890 11 K CB 2.516 35.044 32.500 0.047 0.000 1.430 11 K HN -0.512 7.761 8.250 0.038 0.000 0.459 12 T N -3.478 111.124 114.554 0.080 0.000 2.876 12 T HA 0.170 4.739 4.350 0.131 -0.140 0.289 12 T C -0.840 173.964 174.700 0.175 0.000 1.014 12 T CA -1.164 61.008 62.100 0.119 0.000 0.986 12 T CB 2.263 71.182 68.868 0.085 0.000 1.021 12 T HN -0.163 8.118 8.240 0.067 0.000 0.458 13 Y N 5.234 125.589 120.300 0.092 0.000 2.632 13 Y HA 0.008 4.588 4.550 0.050 0.000 0.336 13 Y C -0.044 176.011 175.900 0.258 0.000 1.237 13 Y CA -1.693 56.470 58.100 0.105 0.000 1.595 13 Y CB -0.874 37.608 38.460 0.037 0.000 1.508 13 Y HN 0.575 9.055 8.280 0.334 0.000 0.480 14 S N 7.106 122.809 115.700 0.006 0.000 3.456 14 S HA 0.104 4.884 4.470 0.374 -0.085 0.229 14 S C -0.650 173.929 174.600 -0.034 0.000 1.416 14 S CA -0.092 58.185 58.200 0.128 0.000 1.197 14 S CB -0.925 62.319 63.200 0.073 0.000 1.201 14 S HN 0.066 8.358 8.310 -0.029 0.000 0.479 15 K N 1.704 121.928 120.400 -0.293 0.000 2.541 15 K HA 0.307 4.398 4.320 -0.381 0.000 0.250 15 K C -2.905 173.269 176.600 -0.711 0.000 0.950 15 K CA -2.901 53.053 56.287 -0.554 0.000 0.805 15 K CB 1.378 33.347 32.500 -0.885 0.000 1.166 15 K HN -0.428 7.587 8.250 -0.228 0.099 0.430 16 P HA -0.077 2.751 4.420 -2.653 0.000 0.266 16 P C -1.554 175.599 177.300 -0.245 0.000 1.193 16 P CA 0.344 62.679 63.100 -1.276 0.000 0.770 16 P CB 0.289 31.477 31.700 -0.854 0.000 0.836 17 F N -1.351 118.424 119.950 -0.292 0.000 2.773 17 F HA 0.224 4.751 4.527 0.000 0.000 0.314 17 F C -2.489 173.491 175.800 0.299 0.000 1.160 17 F CA -1.638 56.389 58.000 0.046 0.000 0.920 17 F CB 1.630 40.684 39.000 0.090 0.000 1.323 17 F HN -0.292 7.856 8.300 -0.254 0.000 0.457 18 H N 0.508 119.653 119.070 0.125 0.000 2.615 18 H HA 0.268 4.789 4.556 -0.058 0.000 0.363 18 H C 0.350 175.586 175.328 -0.153 0.000 1.148 18 H CA -2.258 53.784 56.048 -0.010 0.000 1.401 18 H CB 0.333 30.117 29.762 0.037 0.000 1.461 18 H HN 0.137 8.729 8.280 0.520 0.000 0.588 19 P HA -0.047 4.315 4.420 -0.097 0.000 0.229 19 P C 0.403 177.693 177.300 -0.016 0.000 1.160 19 P CA 1.161 64.235 63.100 -0.043 0.000 0.777 19 P CB 0.218 31.919 31.700 0.001 0.000 0.814 20 K N -1.556 118.767 120.400 -0.128 0.000 2.160 20 K HA -0.287 3.958 4.320 -0.125 0.000 0.206 20 K C 0.489 176.943 176.600 -0.243 0.000 1.047 20 K CA 2.831 58.966 56.287 -0.253 0.000 0.930 20 K CB -1.639 30.599 32.500 -0.437 0.000 0.720 20 K HN 0.300 8.430 8.250 -0.117 0.049 0.450 21 F N -4.448 115.569 119.950 0.111 0.000 2.802 21 F HA 0.011 4.597 4.527 0.098 0.000 0.300 21 F C 0.240 176.093 175.800 0.089 0.000 1.168 21 F CA 0.603 58.675 58.000 0.119 0.000 1.433 21 F CB -0.055 39.063 39.000 0.198 0.000 1.115 21 F HN -0.894 7.311 8.300 -0.109 0.029 0.582 22 I N -1.078 119.594 120.570 0.170 0.000 2.336 22 I HA 0.240 4.601 4.170 0.054 -0.158 0.292 22 I C -0.266 175.870 176.117 0.031 0.000 0.991 22 I CA -2.255 59.065 61.300 0.033 0.000 1.227 22 I CB -0.515 37.405 38.000 -0.133 0.000 1.366 22 I HN -0.374 7.734 8.210 0.129 0.179 0.466 23 K N 4.890 125.293 120.400 0.006 0.000 2.474 23 K HA 0.196 4.663 4.320 0.244 0.000 0.202 23 K C -0.612 176.043 176.600 0.092 0.000 1.248 23 K CA -0.260 56.097 56.287 0.117 0.000 0.946 23 K CB 2.320 34.880 32.500 0.099 0.000 1.102 23 K HN 0.292 8.528 8.250 -0.023 0.000 0.541 24 E N -0.249 119.901 120.200 -0.084 0.000 2.275 24 E HA 0.130 4.527 4.350 0.078 0.000 0.270 24 E C -2.489 173.974 176.600 -0.228 0.000 0.882 24 E CA -0.682 55.682 56.400 -0.061 0.000 0.758 24 E CB 2.144 31.848 29.700 0.006 0.000 1.195 24 E HN -0.398 7.892 8.360 -0.117 0.000 0.419 25 L N 4.762 125.875 121.223 -0.183 0.000 2.331 25 L HA 0.289 4.492 4.340 -0.228 0.000 0.275 25 L C -0.658 176.200 176.870 -0.019 0.000 1.022 25 L CA -0.494 54.245 54.840 -0.168 0.000 0.812 25 L CB 2.674 44.663 42.059 -0.116 0.000 1.257 25 L HN 0.425 8.658 8.230 0.005 0.000 0.435 26 R N 4.126 124.618 120.500 -0.014 0.000 2.515 26 R HA 0.309 4.664 4.340 0.026 0.000 0.291 26 R C -2.473 173.840 176.300 0.022 0.000 1.046 26 R CA -0.672 55.436 56.100 0.014 0.000 0.914 26 R CB 3.201 33.506 30.300 0.009 0.000 1.191 26 R HN 0.591 8.842 8.270 -0.032 0.000 0.435 27 V N 4.364 124.297 119.914 0.031 0.000 2.444 27 V HA 0.424 4.695 4.120 0.029 -0.134 0.294 27 V C -0.740 175.376 176.094 0.036 0.000 1.022 27 V CA -0.575 61.744 62.300 0.032 0.000 0.850 27 V CB 1.687 33.530 31.823 0.032 0.000 0.992 27 V HN 0.309 8.519 8.190 0.034 0.000 0.426 28 I N 8.972 129.569 120.570 0.044 0.000 2.382 28 I HA 0.260 4.462 4.170 0.053 0.000 0.286 28 I C -1.399 174.755 176.117 0.062 0.000 1.002 28 I CA -1.112 60.225 61.300 0.062 0.000 1.135 28 I CB 2.286 40.341 38.000 0.092 0.000 1.288 28 I HN 0.550 8.786 8.210 0.043 0.000 0.448 29 E N 7.361 127.594 120.200 0.055 0.000 2.369 29 E HA 0.074 4.440 4.350 0.026 0.000 0.255 29 E C -0.463 176.168 176.600 0.051 0.000 1.172 29 E CA -1.241 55.183 56.400 0.040 0.000 0.932 29 E CB 1.650 31.368 29.700 0.031 0.000 1.040 29 E HN 0.308 8.699 8.360 0.052 0.000 0.454 30 S N 1.173 116.884 115.700 0.018 0.000 2.784 30 S HA -0.360 4.179 4.470 -0.051 -0.100 0.322 30 S C -0.070 174.558 174.600 0.047 0.000 1.234 30 S CA 1.043 59.241 58.200 -0.004 0.000 1.064 30 S CB 0.121 63.313 63.200 -0.014 0.000 0.787 30 S HN 0.144 8.459 8.310 0.008 0.000 0.506 31 G N 3.712 112.562 108.800 0.083 0.000 3.108 31 G HA2 0.309 4.347 3.960 0.130 0.000 0.268 31 G HA3 0.309 4.502 3.960 0.388 0.000 0.268 31 G C -1.875 173.140 174.900 0.191 0.000 1.361 31 G CA -1.769 43.458 45.100 0.213 0.000 1.047 31 G HN -0.035 8.144 8.290 -0.046 0.084 0.540 32 P HA -0.014 4.452 4.420 0.077 0.000 0.236 32 P C -0.913 176.489 177.300 0.170 0.000 1.172 32 P CA 1.299 64.475 63.100 0.127 0.000 0.759 32 P CB 0.045 31.793 31.700 0.081 0.000 0.843 33 H N -8.794 110.277 119.070 0.003 0.000 3.205 33 H HA 0.173 4.731 4.556 0.002 0.000 0.252 33 H C -1.873 173.457 175.328 0.003 0.000 1.015 33 H CA -1.477 54.572 56.048 0.003 0.000 1.192 33 H CB 0.403 30.166 29.762 0.003 0.000 1.474 33 H HN -0.093 8.448 8.280 0.643 0.125 0.484 34 c N 0.857 119.056 118.600 -0.669 0.000 2.535 34 c HA 0.202 4.568 4.570 -0.340 0.000 0.319 34 c C -1.653 172.308 174.090 -0.216 0.000 1.171 34 c CA -0.524 55.498 56.329 -0.513 0.000 1.394 34 c CB 1.695 43.756 42.510 -0.748 0.000 1.990 34 c HN -0.603 7.252 8.230 -0.404 0.132 0.466 35 A N 5.944 128.687 122.820 -0.129 0.000 2.462 35 A HA 0.189 4.478 4.320 -0.051 0.000 0.261 35 A C -1.504 176.047 177.584 -0.055 0.000 1.323 35 A CA 0.275 52.272 52.037 -0.066 0.000 0.913 35 A CB -0.102 18.871 19.000 -0.045 0.000 1.028 35 A HN 0.770 8.843 8.150 -0.128 0.000 0.511 36 N N -2.033 116.624 118.700 -0.070 0.000 3.630 36 N HA 0.292 5.012 4.740 -0.033 0.000 0.345 36 N C -2.439 173.049 175.510 -0.037 0.000 1.621 36 N CA -0.900 52.122 53.050 -0.046 0.000 0.678 36 N CB 1.664 40.123 38.487 -0.046 0.000 2.628 36 N HN -0.399 7.816 8.380 -0.107 0.100 0.616 37 T N 1.858 116.396 114.554 -0.027 0.000 2.893 37 T HA 0.298 4.774 4.350 -0.004 -0.127 0.293 37 T C -1.234 173.460 174.700 -0.009 0.000 1.027 37 T CA -0.682 61.411 62.100 -0.011 0.000 0.988 37 T CB 1.738 70.601 68.868 -0.007 0.000 1.043 37 T HN -0.008 8.215 8.240 -0.028 0.000 0.461 38 E N 6.094 126.298 120.200 0.007 0.000 2.275 38 E HA 0.411 4.763 4.350 0.004 0.000 0.270 38 E C -2.012 174.601 176.600 0.022 0.000 0.882 38 E CA -1.210 55.198 56.400 0.013 0.000 0.758 38 E CB 3.791 33.506 29.700 0.024 0.000 1.195 38 E HN 0.286 8.656 8.360 0.017 0.000 0.419 39 I N 4.011 124.591 120.570 0.015 0.000 2.365 39 I HA 0.216 4.398 4.170 0.019 0.000 0.291 39 I C -0.927 175.210 176.117 0.033 0.000 1.004 39 I CA 0.277 61.588 61.300 0.018 0.000 1.311 39 I CB 0.968 38.970 38.000 0.003 0.000 1.401 39 I HN 0.318 8.533 8.210 0.008 0.000 0.491 40 I N 5.744 126.331 120.570 0.029 0.000 2.785 40 I HA 0.734 5.059 4.170 0.042 -0.130 0.302 40 I C -1.877 174.247 176.117 0.011 0.000 1.069 40 I CA -1.749 59.568 61.300 0.029 0.000 1.045 40 I CB 4.319 42.334 38.000 0.025 0.000 1.236 40 I HN 0.856 9.078 8.210 0.021 0.000 0.429 41 V N 1.916 121.837 119.914 0.012 0.000 2.969 41 V HA 0.447 4.649 4.120 -0.064 -0.120 0.304 41 V C -2.776 173.313 176.094 -0.009 0.000 1.192 41 V CA -2.554 59.736 62.300 -0.016 0.000 0.962 41 V CB 5.113 36.947 31.823 0.018 0.000 1.045 41 V HN 0.904 9.108 8.190 0.023 0.000 0.428 42 K N 7.199 127.581 120.400 -0.031 0.000 2.297 42 K HA 0.031 4.343 4.320 -0.012 0.000 0.286 42 K C -1.827 174.782 176.600 0.014 0.000 1.053 42 K CA -1.128 55.151 56.287 -0.012 0.000 0.940 42 K CB 0.355 32.848 32.500 -0.012 0.000 1.019 42 K HN 0.265 8.472 8.250 -0.070 0.000 0.475 43 L N 6.622 127.850 121.223 0.007 0.000 2.276 43 L HA 0.406 4.797 4.340 0.086 0.000 0.286 43 L C 0.714 177.604 176.870 0.033 0.000 1.061 43 L CA -1.642 53.209 54.840 0.019 0.000 0.807 43 L CB 2.164 44.177 42.059 -0.076 0.000 1.177 43 L HN -0.008 8.212 8.230 -0.016 0.000 0.429 44 S N 7.380 123.140 115.700 0.100 0.000 2.469 44 S HA -0.305 4.213 4.470 0.079 0.000 0.238 44 S C 0.984 175.622 174.600 0.063 0.000 0.998 44 S CA 3.106 61.370 58.200 0.107 0.000 0.957 44 S CB -0.387 62.928 63.200 0.191 0.000 0.764 44 S HN 0.192 8.604 8.310 0.171 0.000 0.514 45 D N 1.003 121.410 120.400 0.012 0.000 2.182 45 D HA -0.150 4.483 4.640 -0.012 0.000 0.201 45 D C 0.892 177.177 176.300 -0.025 0.000 0.986 45 D CA 1.540 55.521 54.000 -0.032 0.000 0.847 45 D CB 0.057 40.793 40.800 -0.107 0.000 0.942 45 D HN 0.035 8.363 8.370 -0.006 0.039 0.467 46 G N -1.221 107.565 108.800 -0.023 0.000 3.505 46 G HA2 -0.132 3.825 3.960 -0.004 0.000 0.210 46 G HA3 -0.132 3.815 3.960 -0.022 0.000 0.210 46 G C -0.873 174.011 174.900 -0.027 0.000 1.047 46 G CA -0.334 44.755 45.100 -0.018 0.000 0.884 46 G HN -0.363 7.782 8.290 -0.023 0.131 0.434 47 R N 0.479 120.950 120.500 -0.048 0.000 2.650 47 R HA 0.190 4.505 4.340 -0.042 0.000 0.232 47 R C -0.724 175.546 176.300 -0.050 0.000 1.247 47 R CA -0.384 55.683 56.100 -0.055 0.000 1.061 47 R CB 1.026 31.277 30.300 -0.082 0.000 1.279 47 R HN -0.151 8.081 8.270 -0.064 0.000 0.549 48 E N -1.816 118.350 120.200 -0.057 0.000 2.339 48 E HA 0.605 5.039 4.350 -0.038 -0.106 0.262 48 E C -1.086 175.468 176.600 -0.077 0.000 0.934 48 E CA -1.141 55.231 56.400 -0.048 0.000 0.802 48 E CB 3.188 32.872 29.700 -0.027 0.000 1.275 48 E HN -0.056 8.267 8.360 -0.062 0.000 0.427 49 L N 0.197 121.386 121.223 -0.056 0.000 2.505 49 L HA 0.304 4.580 4.340 -0.108 0.000 0.259 49 L C -2.831 174.048 176.870 0.014 0.000 0.952 49 L CA -0.602 54.192 54.840 -0.076 0.000 0.840 49 L CB 3.596 45.557 42.059 -0.163 0.000 1.358 49 L HN 0.220 8.435 8.230 -0.024 0.000 0.409 50 c N 4.062 122.691 118.600 0.048 0.000 2.322 50 c HA 0.465 5.197 4.570 0.071 -0.120 0.324 50 c C -1.193 172.989 174.090 0.153 0.000 1.284 50 c CA -1.332 55.048 56.329 0.085 0.000 1.606 50 c CB 0.029 42.579 42.510 0.067 0.000 2.251 50 c HN 0.361 8.611 8.230 0.032 0.000 0.502 51 L N 3.227 124.534 121.223 0.140 0.000 2.334 51 L HA 0.382 4.881 4.340 0.265 0.000 0.270 51 L C -1.737 175.158 176.870 0.041 0.000 1.018 51 L CA -1.264 53.668 54.840 0.152 0.000 0.811 51 L CB 2.266 44.400 42.059 0.124 0.000 1.271 51 L HN 0.270 8.559 8.230 0.099 0.000 0.443 52 D N 0.113 120.504 120.400 -0.016 0.000 2.427 52 D HA 0.423 5.047 4.640 -0.026 0.000 0.226 52 D C -0.817 175.391 176.300 -0.154 0.000 1.076 52 D CA -3.652 50.314 54.000 -0.057 0.000 0.849 52 D CB 1.680 42.467 40.800 -0.022 0.000 1.052 52 D HN 0.424 8.783 8.370 -0.018 0.000 0.515 53 P HA -0.136 4.177 4.420 -0.178 0.000 0.234 53 P C -0.514 176.705 177.300 -0.135 0.000 1.162 53 P CA 0.715 63.734 63.100 -0.134 0.000 0.759 53 P CB 0.068 31.722 31.700 -0.077 0.000 0.813 54 K N -3.539 116.790 120.400 -0.119 0.000 2.432 54 K HA -0.119 4.158 4.320 -0.072 0.000 0.196 54 K C 0.126 176.654 176.600 -0.120 0.000 1.038 54 K CA 0.511 56.745 56.287 -0.089 0.000 0.986 54 K CB 0.376 32.846 32.500 -0.050 0.000 0.782 54 K HN -0.572 7.724 8.250 -0.107 -0.111 0.485 55 E N -0.601 119.456 120.200 -0.238 0.000 2.191 55 E HA 0.115 4.382 4.350 -0.138 0.000 0.278 55 E C -0.101 176.264 176.600 -0.392 0.000 0.972 55 E CA -0.647 55.553 56.400 -0.333 0.000 0.804 55 E CB 1.155 30.475 29.700 -0.633 0.000 1.110 55 E HN -0.226 7.796 8.360 -0.289 0.165 0.394 56 N N 3.533 122.124 118.700 -0.182 0.000 2.142 56 N HA -0.224 4.457 4.740 -0.099 0.000 0.186 56 N C 1.384 176.850 175.510 -0.074 0.000 1.023 56 N CA 3.158 56.155 53.050 -0.088 0.000 0.852 56 N CB 0.118 38.619 38.487 0.024 0.000 0.998 56 N HN 0.562 8.903 8.380 -0.066 0.000 0.424 57 W N -4.581 116.736 121.300 0.029 0.000 2.421 57 W HA -0.134 4.538 4.660 0.020 0.000 0.270 57 W C 0.775 177.311 176.519 0.029 0.000 1.233 57 W CA 0.908 58.271 57.345 0.030 0.000 1.226 57 W CB -1.106 28.382 29.460 0.047 0.000 1.121 57 W HN -0.153 8.082 8.180 0.091 0.000 0.579 58 V N 1.105 120.540 119.914 -0.798 0.000 2.488 58 V HA -0.433 3.377 4.120 -0.516 0.000 0.246 58 V C 1.953 177.906 176.094 -0.236 0.000 1.046 58 V CA 3.849 65.737 62.300 -0.686 0.000 1.053 58 V CB -0.069 31.210 31.823 -0.905 0.000 0.679 58 V HN -0.810 6.536 8.190 -1.147 0.156 0.458 59 Q N -1.504 118.177 119.800 -0.198 0.000 2.364 59 Q HA -0.277 4.017 4.340 -0.076 0.000 0.207 59 Q C 2.537 178.523 176.000 -0.023 0.000 0.970 59 Q CA 2.931 58.683 55.803 -0.086 0.000 0.888 59 Q CB -0.282 28.411 28.738 -0.075 0.000 0.951 59 Q HN -0.442 7.584 8.270 -0.268 0.084 0.469 60 R N -0.511 119.991 120.500 0.004 0.000 2.055 60 R HA -0.188 4.169 4.340 0.029 0.000 0.221 60 R C 2.023 178.357 176.300 0.056 0.000 1.154 60 R CA 3.440 59.565 56.100 0.043 0.000 0.975 60 R CB 0.384 30.730 30.300 0.077 0.000 0.869 60 R HN -0.561 7.541 8.270 -0.008 0.164 0.437 61 V N -1.327 118.640 119.914 0.087 0.000 2.469 61 V HA -0.352 3.795 4.120 0.046 0.000 0.251 61 V C 1.770 177.903 176.094 0.066 0.000 1.064 61 V CA 3.750 66.088 62.300 0.063 0.000 1.066 61 V CB -0.692 31.166 31.823 0.059 0.000 0.667 61 V HN -0.131 8.142 8.190 0.138 0.000 0.461 62 V N 0.041 119.988 119.914 0.055 0.000 2.379 62 V HA -0.424 3.759 4.120 0.104 0.000 0.245 62 V C 1.477 177.644 176.094 0.122 0.000 1.044 62 V CA 4.280 66.630 62.300 0.083 0.000 1.036 62 V CB -0.524 31.318 31.823 0.032 0.000 0.664 62 V HN -0.376 7.817 8.190 0.033 0.017 0.453 63 E N 0.319 120.560 120.200 0.069 0.000 2.077 63 E HA -0.414 3.968 4.350 0.054 0.000 0.193 63 E C 2.217 178.850 176.600 0.055 0.000 0.989 63 E CA 3.422 59.854 56.400 0.053 0.000 0.800 63 E CB -0.359 29.356 29.700 0.026 0.000 0.746 63 E HN -0.636 7.570 8.360 0.045 0.180 0.452 64 K N -1.287 119.150 120.400 0.061 0.000 2.057 64 K HA -0.326 4.001 4.320 0.011 0.000 0.207 64 K C 2.159 178.796 176.600 0.062 0.000 1.049 64 K CA 3.107 59.420 56.287 0.042 0.000 0.931 64 K CB -0.157 32.364 32.500 0.035 0.000 0.714 64 K HN -0.069 8.212 8.250 0.062 0.005 0.440 65 F N 1.132 121.075 119.950 -0.013 0.000 2.126 65 F HA -0.398 4.124 4.527 -0.009 0.000 0.299 65 F C 1.361 177.159 175.800 -0.003 0.000 1.096 65 F CA 3.566 61.563 58.000 -0.005 0.000 1.255 65 F CB -0.149 38.855 39.000 0.006 0.000 0.997 65 F HN -0.698 7.671 8.300 0.244 0.077 0.479 66 L N -1.413 119.780 121.223 -0.050 0.000 2.056 66 L HA -0.519 3.658 4.340 -0.271 0.000 0.207 66 L C 2.034 178.803 176.870 -0.168 0.000 1.078 66 L CA 3.389 58.142 54.840 -0.146 0.000 0.749 66 L CB -0.250 41.810 42.059 0.002 0.000 0.901 66 L HN -0.385 7.930 8.230 0.144 0.002 0.433 67 K N -1.603 118.738 120.400 -0.099 0.000 2.211 67 K HA -0.335 3.940 4.320 -0.076 0.000 0.203 67 K C 2.608 179.138 176.600 -0.117 0.000 1.050 67 K CA 3.182 59.418 56.287 -0.085 0.000 0.945 67 K CB -0.121 32.351 32.500 -0.047 0.000 0.732 67 K HN -0.201 7.952 8.250 -0.053 0.065 0.451 68 R N -0.639 119.763 120.500 -0.162 0.000 2.080 68 R HA -0.155 4.118 4.340 -0.111 0.000 0.222 68 R C 1.955 178.116 176.300 -0.233 0.000 1.107 68 R CA 2.960 58.961 56.100 -0.165 0.000 0.980 68 R CB 0.040 30.259 30.300 -0.136 0.000 0.879 68 R HN 0.181 8.118 8.270 -0.175 0.228 0.439 69 A N -1.472 121.099 122.820 -0.414 0.000 2.067 69 A HA -0.114 4.026 4.320 -0.300 0.000 0.219 69 A C 1.352 178.804 177.584 -0.221 0.000 1.158 69 A CA 2.317 54.118 52.037 -0.393 0.000 0.661 69 A CB -0.711 17.880 19.000 -0.681 0.000 0.801 69 A HN 0.230 7.931 8.150 -0.564 0.110 0.452 70 E N -1.107 118.980 120.200 -0.189 0.000 2.086 70 E HA -0.240 4.050 4.350 -0.100 0.000 0.190 70 E C 1.724 178.273 176.600 -0.085 0.000 0.975 70 E CA 1.168 57.501 56.400 -0.113 0.000 0.813 70 E CB 0.412 30.057 29.700 -0.092 0.000 0.768 70 E HN -0.294 7.900 8.360 -0.218 0.035 0.457 71 N N -1.351 117.297 118.700 -0.087 0.000 2.309 71 N HA -0.137 4.572 4.740 -0.052 0.000 0.182 71 N C 0.761 176.236 175.510 -0.059 0.000 1.018 71 N CA 1.008 54.020 53.050 -0.063 0.000 0.876 71 N CB 0.644 39.096 38.487 -0.059 0.000 0.972 71 N HN -0.575 7.742 8.380 -0.106 0.000 0.434 72 S N 0.000 115.656 115.700 -0.073 0.000 0.000 72 S HA 0.000 4.441 4.470 -0.048 0.000 0.000 72 S CA 0.000 58.165 58.200 -0.058 0.000 0.000 72 S CB 0.000 63.158 63.200 -0.070 0.000 0.000 72 S HN 0.000 8.225 8.310 -0.097 0.027 0.000