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 2osq_1_A DATA FIRST_RESID 7 DATA SEQUENCE ELSNTRLFVR PFPLDVQESE LNEIFGPFGP MKEVKILNGF AFVEFEEAES DATA SEQUENCE AAKAIEEVHG KSFANQPLEV VYSK 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 7 E HA 0.000 4.323 4.350 -0.045 0.000 0.000 7 E C 0.000 176.560 176.600 -0.067 0.000 0.000 7 E CA 0.000 56.368 56.400 -0.053 0.000 0.000 7 E CB 0.000 29.678 29.700 -0.037 0.000 0.000 8 L N -2.261 118.892 121.223 -0.117 0.000 2.479 8 L HA 0.347 4.644 4.340 -0.072 0.000 0.248 8 L C -0.141 176.595 176.870 -0.223 0.000 1.205 8 L CA 0.104 54.831 54.840 -0.188 0.000 0.817 8 L CB 0.660 42.477 42.059 -0.403 0.000 1.162 8 L HN -0.356 7.798 8.230 -0.126 0.000 0.486 9 S N -1.718 113.846 115.700 -0.226 0.000 2.747 9 S HA 0.096 4.510 4.470 -0.093 0.000 0.300 9 S C -0.616 173.885 174.600 -0.164 0.000 1.121 9 S CA -0.864 57.275 58.200 -0.102 0.000 0.995 9 S CB 2.083 65.325 63.200 0.071 0.000 1.113 9 S HN -0.025 8.173 8.310 -0.186 0.000 0.547 10 N N -1.040 117.659 118.700 -0.002 0.000 2.336 10 N HA -0.069 4.668 4.740 -0.005 0.000 0.177 10 N C -1.058 174.587 175.510 0.224 0.000 1.018 10 N CA 1.902 54.988 53.050 0.060 0.000 0.878 10 N CB 0.874 39.384 38.487 0.038 0.000 0.997 10 N HN 0.292 8.682 8.380 0.016 0.000 0.433 11 T N -4.967 109.719 114.554 0.220 0.000 3.135 11 T HA 0.139 4.674 4.350 0.308 0.000 0.357 11 T C -2.055 172.773 174.700 0.214 0.000 1.112 11 T CA -1.197 61.048 62.100 0.242 0.000 1.290 11 T CB 0.274 69.247 68.868 0.175 0.000 1.018 11 T HN -0.372 7.964 8.240 0.159 0.000 0.527 12 R N 3.907 124.568 120.500 0.268 0.000 4.264 12 R HA 0.071 4.639 4.340 0.145 -0.141 0.269 12 R C -2.414 174.020 176.300 0.223 0.000 1.051 12 R CA 0.330 56.557 56.100 0.211 0.000 1.332 12 R CB 2.623 33.039 30.300 0.193 0.000 1.251 12 R HN 0.049 8.527 8.270 0.348 0.000 0.538 13 L N 3.875 125.189 121.223 0.152 0.000 2.349 13 L HA 0.742 5.394 4.340 0.117 -0.242 0.278 13 L C -1.647 175.319 176.870 0.161 0.000 0.996 13 L CA -1.492 53.421 54.840 0.122 0.000 0.825 13 L CB 1.994 44.112 42.059 0.098 0.000 1.243 13 L HN 0.933 9.112 8.230 0.112 0.117 0.412 14 F N 6.159 126.136 119.950 0.045 0.000 2.411 14 F HA 0.540 5.076 4.527 -0.218 -0.140 0.355 14 F C -1.855 173.880 175.800 -0.109 0.000 1.117 14 F CA -1.768 56.176 58.000 -0.093 0.000 1.139 14 F CB 1.685 40.664 39.000 -0.036 0.000 1.120 14 F HN 0.903 9.348 8.300 0.323 0.049 0.493 15 V N 6.585 125.939 119.914 -0.934 0.000 3.096 15 V HA 0.655 4.642 4.120 -0.529 -0.184 0.319 15 V C 0.160 175.590 176.094 -1.107 0.000 1.082 15 V CA -2.423 59.445 62.300 -0.719 0.000 1.022 15 V CB 2.286 34.051 31.823 -0.097 0.000 1.103 15 V HN 0.849 8.422 8.190 -0.809 0.132 0.455 16 R N 1.853 121.926 120.500 -0.712 0.000 2.649 16 R HA 0.137 4.164 4.340 -0.521 0.000 0.270 16 R C -2.276 173.703 176.300 -0.535 0.000 1.105 16 R CA -1.466 54.290 56.100 -0.573 0.000 1.193 16 R CB -0.191 29.857 30.300 -0.420 0.000 1.120 16 R HN -0.427 7.522 8.270 -0.536 0.000 0.561 17 P HA -0.026 4.347 4.420 -0.078 0.000 0.271 17 P C -1.188 175.950 177.300 -0.270 0.000 1.233 17 P CA -0.084 62.901 63.100 -0.192 0.000 0.764 17 P CB 0.414 32.039 31.700 -0.126 0.000 0.825 18 F N 4.480 124.385 119.950 -0.076 0.000 2.378 18 F HA 0.283 4.816 4.527 0.011 0.000 0.325 18 F C -0.405 175.400 175.800 0.008 0.000 1.097 18 F CA -2.506 55.480 58.000 -0.022 0.000 1.079 18 F CB 0.510 39.478 39.000 -0.054 0.000 1.240 18 F HN -0.178 8.304 8.300 0.303 0.000 0.519 19 P HA 0.029 4.502 4.420 0.088 0.000 0.306 19 P C 0.082 177.461 177.300 0.131 0.000 1.301 19 P CA -0.677 62.511 63.100 0.146 0.000 0.744 19 P CB 0.602 32.389 31.700 0.145 0.000 1.400 20 L N -6.179 115.097 121.223 0.089 0.000 2.351 20 L HA -0.129 4.242 4.340 0.052 0.000 0.220 20 L C 0.366 177.282 176.870 0.077 0.000 1.127 20 L CA 2.281 57.160 54.840 0.065 0.000 0.786 20 L CB -0.944 41.141 42.059 0.045 0.000 0.914 20 L HN -0.085 8.191 8.230 0.076 0.000 0.443 21 D N -1.795 118.678 120.400 0.122 0.000 2.352 21 D HA 0.015 4.870 4.640 0.084 -0.164 0.236 21 D C -0.536 175.827 176.300 0.105 0.000 1.148 21 D CA -0.512 53.566 54.000 0.131 0.000 0.844 21 D CB -0.386 40.534 40.800 0.200 0.000 0.933 21 D HN -0.055 8.347 8.370 0.152 0.060 0.507 22 V N 0.169 120.131 119.914 0.081 0.000 2.302 22 V HA -0.189 4.027 4.120 -0.111 -0.163 0.244 22 V C -1.342 174.707 176.094 -0.076 0.000 1.160 22 V CA 0.518 62.816 62.300 -0.003 0.000 1.127 22 V CB -1.180 30.696 31.823 0.088 0.000 1.253 22 V HN -0.387 7.741 8.190 0.095 0.118 0.496 23 Q N 4.453 124.160 119.800 -0.154 0.000 2.565 23 Q HA 0.371 4.655 4.340 -0.094 0.000 0.294 23 Q C -0.066 175.825 176.000 -0.182 0.000 1.005 23 Q CA -1.738 53.992 55.803 -0.121 0.000 0.771 23 Q CB 2.604 31.307 28.738 -0.057 0.000 1.486 23 Q HN -0.638 7.496 8.270 -0.227 0.000 0.422 24 E N 0.746 120.867 120.200 -0.131 0.000 2.268 24 E HA -0.411 3.821 4.350 -0.197 0.000 0.195 24 E C 1.410 177.943 176.600 -0.112 0.000 0.995 24 E CA 2.890 59.206 56.400 -0.140 0.000 0.836 24 E CB -0.893 28.748 29.700 -0.097 0.000 0.763 24 E HN 0.433 8.737 8.360 -0.092 0.000 0.491 25 S N 0.150 115.804 115.700 -0.076 0.000 2.359 25 S HA -0.378 4.076 4.470 -0.026 0.000 0.223 25 S C 1.931 176.512 174.600 -0.031 0.000 1.039 25 S CA 3.445 61.623 58.200 -0.037 0.000 1.042 25 S CB -0.571 62.622 63.200 -0.012 0.000 0.915 25 S HN 0.275 8.507 8.310 -0.072 0.036 0.439 26 E N 0.615 120.777 120.200 -0.062 0.000 2.106 26 E HA -0.247 4.140 4.350 0.061 0.000 0.192 26 E C 2.407 178.946 176.600 -0.102 0.000 0.984 26 E CA 2.403 58.771 56.400 -0.052 0.000 0.806 26 E CB -0.661 28.967 29.700 -0.120 0.000 0.750 26 E HN -0.571 7.735 8.360 -0.090 0.000 0.458 27 L N -0.852 120.247 121.223 -0.206 0.000 2.079 27 L HA -0.411 3.893 4.340 -0.061 0.000 0.210 27 L C 2.475 179.369 176.870 0.041 0.000 1.081 27 L CA 3.049 57.794 54.840 -0.159 0.000 0.752 27 L CB -0.848 40.991 42.059 -0.366 0.000 0.896 27 L HN -0.689 7.312 8.230 -0.269 0.068 0.433 28 N N -1.206 117.491 118.700 -0.006 0.000 2.207 28 N HA -0.313 4.468 4.740 0.068 0.000 0.182 28 N C 1.604 177.162 175.510 0.081 0.000 1.020 28 N CA 3.805 56.881 53.050 0.044 0.000 0.858 28 N CB 0.436 38.926 38.487 0.005 0.000 0.991 28 N HN 0.340 8.677 8.380 -0.056 0.010 0.427 29 E N -1.688 118.548 120.200 0.060 0.000 2.347 29 E HA -0.209 4.165 4.350 0.040 0.000 0.196 29 E C 1.633 178.272 176.600 0.065 0.000 1.008 29 E CA 2.035 58.469 56.400 0.057 0.000 0.852 29 E CB -0.135 29.602 29.700 0.061 0.000 0.783 29 E HN -0.419 7.964 8.360 0.039 0.000 0.505 30 I N -2.019 118.622 120.570 0.119 0.000 2.681 30 I HA -0.148 4.038 4.170 0.026 0.000 0.247 30 I C 1.598 177.762 176.117 0.077 0.000 1.091 30 I CA 2.221 63.579 61.300 0.097 0.000 1.442 30 I CB 1.134 39.221 38.000 0.145 0.000 1.219 30 I HN -0.370 7.774 8.210 0.150 0.156 0.451 31 F N -2.195 117.842 119.950 0.145 0.000 2.811 31 F HA -0.066 4.926 4.527 0.774 0.000 0.301 31 F C 0.886 176.898 175.800 0.353 0.000 1.151 31 F CA 0.378 58.635 58.000 0.429 0.000 1.412 31 F CB -0.859 38.341 39.000 0.333 0.000 1.113 31 F HN 0.251 8.851 8.300 0.692 0.115 0.579 32 G N -0.336 108.615 108.800 0.252 0.000 2.511 32 G HA2 -0.219 3.872 3.960 0.219 0.000 0.216 32 G HA3 -0.219 3.865 3.960 0.078 -0.077 0.216 32 G C -1.191 173.749 174.900 0.067 0.000 1.218 32 G CA 1.558 46.751 45.100 0.155 0.000 0.788 32 G HN -0.334 8.070 8.290 0.194 0.003 0.560 33 P HA 0.056 4.394 4.420 -0.136 0.000 0.235 33 P C -1.571 175.434 177.300 -0.491 0.000 1.720 33 P CA 0.251 63.174 63.100 -0.294 0.000 1.003 33 P CB -1.501 29.971 31.700 -0.380 0.000 1.968 34 F N -1.651 118.312 119.950 0.022 0.000 2.495 34 F HA 0.102 4.548 4.527 -0.136 0.000 0.326 34 F C -1.426 174.234 175.800 -0.234 0.000 0.815 34 F CA 0.442 58.364 58.000 -0.131 0.000 1.045 34 F CB 2.863 41.759 39.000 -0.174 0.000 0.946 34 F HN 0.287 8.586 8.300 0.124 0.076 0.683 35 G N -2.976 105.900 108.800 0.127 0.000 2.313 35 G HA2 0.051 4.059 3.960 0.080 0.000 0.296 35 G HA3 0.051 3.956 3.960 -0.092 0.000 0.296 35 G C -3.193 171.919 174.900 0.353 0.000 1.356 35 G CA -0.066 45.090 45.100 0.094 0.000 0.833 35 G HN -0.879 7.610 8.290 0.331 0.000 0.552 36 P HA 0.103 4.646 4.420 0.206 0.000 0.266 36 P C -1.005 176.497 177.300 0.337 0.000 1.419 36 P CA -0.495 62.756 63.100 0.251 0.000 1.112 36 P CB -0.790 31.002 31.700 0.153 0.000 1.438 37 M N 2.840 122.618 119.600 0.296 0.000 2.513 37 M HA -0.192 4.242 4.480 -0.076 0.000 0.341 37 M C -0.318 175.975 176.300 -0.010 0.000 1.689 37 M CA 0.683 55.976 55.300 -0.013 0.000 1.202 37 M CB -0.703 31.740 32.600 -0.261 0.000 1.996 37 M HN -0.317 8.151 8.290 0.296 0.000 0.458 38 K N 6.448 126.856 120.400 0.014 0.000 2.103 38 K HA -0.219 4.121 4.320 0.034 0.000 0.207 38 K C 0.300 176.881 176.600 -0.032 0.000 1.048 38 K CA 1.766 58.062 56.287 0.014 0.000 0.930 38 K CB 0.738 33.260 32.500 0.037 0.000 0.716 38 K HN 0.259 8.504 8.250 0.054 0.038 0.444 39 E N -5.980 114.169 120.200 -0.085 0.000 2.422 39 E HA 0.127 4.431 4.350 -0.076 0.000 0.280 39 E C -2.745 173.766 176.600 -0.148 0.000 1.091 39 E CA -0.422 55.924 56.400 -0.090 0.000 0.849 39 E CB 3.563 33.229 29.700 -0.058 0.000 1.353 39 E HN -0.105 8.166 8.360 -0.127 0.013 0.449 40 V N -3.721 116.119 119.914 -0.124 0.000 3.012 40 V HA 0.556 4.665 4.120 -0.184 -0.100 0.307 40 V C -1.861 174.189 176.094 -0.074 0.000 1.166 40 V CA -2.304 59.905 62.300 -0.151 0.000 0.974 40 V CB 3.112 34.813 31.823 -0.204 0.000 1.040 40 V HN 0.207 8.343 8.190 -0.090 0.000 0.428 41 K N 3.575 123.961 120.400 -0.022 0.000 2.482 41 K HA 0.447 4.786 4.320 0.032 0.000 0.251 41 K C -1.703 174.966 176.600 0.115 0.000 0.936 41 K CA -1.056 55.276 56.287 0.077 0.000 0.791 41 K CB 2.933 35.525 32.500 0.154 0.000 1.213 41 K HN 0.857 8.981 8.250 -0.047 0.098 0.428 42 I N 0.709 121.332 120.570 0.090 0.000 2.476 42 I HA 0.274 4.499 4.170 0.092 0.000 0.281 42 I C -1.680 174.520 176.117 0.137 0.000 1.040 42 I CA -1.549 59.794 61.300 0.072 0.000 1.094 42 I CB -0.347 37.618 38.000 -0.058 0.000 1.219 42 I HN 0.205 8.457 8.210 0.070 0.000 0.450 43 L N 5.333 126.700 121.223 0.240 0.000 2.354 43 L HA 0.409 4.837 4.340 0.146 0.000 0.269 43 L C -0.584 176.308 176.870 0.037 0.000 1.005 43 L CA -1.802 53.169 54.840 0.219 0.000 0.819 43 L CB 3.195 45.546 42.059 0.487 0.000 1.311 43 L HN 0.299 8.713 8.230 0.307 0.000 0.423 44 N N 2.726 121.400 118.700 -0.043 0.000 2.394 44 N HA -0.291 4.406 4.740 -0.071 0.000 0.288 44 N C 0.322 175.607 175.510 -0.374 0.000 1.272 44 N CA 1.594 54.567 53.050 -0.128 0.000 1.004 44 N CB -0.593 37.851 38.487 -0.073 0.000 1.393 44 N HN 0.489 8.874 8.380 0.008 0.000 0.488 45 G N 1.942 110.482 108.800 -0.433 0.000 2.624 45 G HA2 -0.190 3.558 3.960 -0.353 0.000 0.190 45 G HA3 -0.190 3.143 3.960 -1.045 0.000 0.190 45 G C -1.900 172.639 174.900 -0.602 0.000 1.008 45 G CA -0.042 44.654 45.100 -0.673 0.000 0.731 45 G HN 0.092 8.244 8.290 -0.229 0.000 0.478 46 F N -4.839 115.172 119.950 0.101 0.000 2.725 46 F HA 0.374 4.862 4.527 -0.065 0.000 0.309 46 F C -2.779 172.952 175.800 -0.114 0.000 1.132 46 F CA -2.349 55.665 58.000 0.023 0.000 0.957 46 F CB 0.846 39.985 39.000 0.232 0.000 1.286 46 F HN -0.418 7.534 8.300 -0.397 0.110 0.440 47 A N -1.920 120.758 122.820 -0.237 0.000 2.423 47 A HA 0.663 5.101 4.320 0.050 -0.088 0.304 47 A C -2.175 174.950 177.584 -0.765 0.000 1.104 47 A CA -1.718 50.168 52.037 -0.252 0.000 0.757 47 A CB 3.646 22.651 19.000 0.009 0.000 1.313 47 A HN 0.247 8.115 8.150 -0.470 0.000 0.423 48 F N -2.958 116.989 119.950 -0.005 0.000 2.619 48 F HA 0.813 5.527 4.527 -0.003 -0.189 0.308 48 F C -1.636 174.046 175.800 -0.196 0.000 1.097 48 F CA -0.954 57.024 58.000 -0.037 0.000 0.953 48 F CB 5.195 44.214 39.000 0.031 0.000 1.287 48 F HN 0.934 9.196 8.300 0.110 0.104 0.446 49 V N 0.467 120.341 119.914 -0.067 0.000 2.655 49 V HA 0.376 4.330 4.120 -0.277 0.000 0.301 49 V C -2.650 173.325 176.094 -0.199 0.000 1.082 49 V CA -0.920 61.203 62.300 -0.295 0.000 0.899 49 V CB 3.715 35.118 31.823 -0.700 0.000 1.014 49 V HN 0.834 9.049 8.190 0.041 0.000 0.429 50 E N 9.562 129.649 120.200 -0.187 0.000 2.092 50 E HA 0.416 4.775 4.350 0.015 0.000 0.271 50 E C -1.923 174.609 176.600 -0.113 0.000 0.919 50 E CA -2.375 53.981 56.400 -0.073 0.000 0.760 50 E CB 2.438 32.130 29.700 -0.015 0.000 1.106 50 E HN 0.203 8.339 8.360 -0.204 0.102 0.408 51 F N 5.715 125.698 119.950 0.054 0.000 2.382 51 F HA -0.116 4.502 4.527 0.063 -0.053 0.331 51 F C -0.445 175.389 175.800 0.057 0.000 1.121 51 F CA 0.606 58.644 58.000 0.063 0.000 1.183 51 F CB 1.439 40.484 39.000 0.074 0.000 1.207 51 F HN 0.464 8.897 8.300 0.223 0.000 0.555 52 E N -0.687 119.692 120.200 0.300 0.000 2.511 52 E HA -0.206 4.223 4.350 0.132 0.000 0.196 52 E C -1.035 175.655 176.600 0.150 0.000 1.066 52 E CA 0.997 57.500 56.400 0.173 0.000 0.871 52 E CB 0.526 30.308 29.700 0.136 0.000 0.863 52 E HN 0.163 8.651 8.360 0.391 0.106 0.520 53 E N -2.605 117.702 120.200 0.177 0.000 2.274 53 E HA 0.172 4.575 4.350 0.089 0.000 0.269 53 E C -0.774 175.885 176.600 0.098 0.000 0.891 53 E CA -1.270 55.191 56.400 0.101 0.000 0.784 53 E CB 2.826 32.557 29.700 0.052 0.000 1.225 53 E HN -0.518 7.915 8.360 0.272 0.090 0.412 54 A N 6.833 129.712 122.820 0.097 0.000 1.917 54 A HA -0.337 4.289 4.320 0.180 -0.198 0.219 54 A C 1.364 178.996 177.584 0.080 0.000 1.182 54 A CA 3.410 55.520 52.037 0.122 0.000 0.633 54 A CB -0.049 19.013 19.000 0.103 0.000 0.819 54 A HN 0.638 8.839 8.150 0.085 0.000 0.448 55 E N -2.008 118.207 120.200 0.025 0.000 2.038 55 E HA -0.453 3.899 4.350 0.003 0.000 0.195 55 E C 1.980 178.513 176.600 -0.112 0.000 1.000 55 E CA 3.776 60.164 56.400 -0.020 0.000 0.803 55 E CB -0.545 29.143 29.700 -0.020 0.000 0.750 55 E HN 0.522 8.893 8.360 0.030 0.008 0.448 56 S N -1.174 114.414 115.700 -0.186 0.000 2.387 56 S HA -0.310 3.929 4.470 -0.386 0.000 0.230 56 S C 1.678 175.893 174.600 -0.643 0.000 1.035 56 S CA 3.982 61.900 58.200 -0.471 0.000 1.014 56 S CB -0.380 62.439 63.200 -0.636 0.000 0.836 56 S HN 0.035 8.276 8.310 -0.114 0.000 0.466 57 A N 0.553 123.207 122.820 -0.276 0.000 1.855 57 A HA -0.175 4.244 4.320 0.165 0.000 0.215 57 A C 1.630 179.076 177.584 -0.230 0.000 1.191 57 A CA 2.834 54.849 52.037 -0.036 0.000 0.613 57 A CB -0.871 18.244 19.000 0.191 0.000 0.829 57 A HN -0.304 7.684 8.150 -0.116 0.092 0.442 58 A N -2.372 120.368 122.820 -0.133 0.000 1.986 58 A HA -0.456 3.704 4.320 -0.266 0.000 0.220 58 A C 2.127 179.600 177.584 -0.184 0.000 1.171 58 A CA 3.099 55.070 52.037 -0.111 0.000 0.640 58 A CB -0.814 18.248 19.000 0.104 0.000 0.811 58 A HN 0.381 8.418 8.150 -0.008 0.107 0.451 59 K N -2.029 118.225 120.400 -0.243 0.000 2.021 59 K HA -0.207 4.000 4.320 -0.188 0.000 0.205 59 K C 2.279 178.571 176.600 -0.513 0.000 1.047 59 K CA 2.082 58.191 56.287 -0.296 0.000 0.943 59 K CB -0.018 32.322 32.500 -0.266 0.000 0.725 59 K HN -0.208 7.873 8.250 -0.244 0.022 0.439 60 A N -0.600 121.734 122.820 -0.809 0.000 1.986 60 A HA -0.313 2.792 4.320 -2.025 0.000 0.220 60 A C 2.314 179.616 177.584 -0.470 0.000 1.171 60 A CA 3.005 54.388 52.037 -1.090 0.000 0.640 60 A CB -0.798 17.816 19.000 -0.644 0.000 0.811 60 A HN -0.105 7.608 8.150 -0.728 0.000 0.451 61 I N -3.194 117.192 120.570 -0.307 0.000 2.315 61 I HA -0.422 3.678 4.170 -0.116 0.000 0.248 61 I C 1.999 178.050 176.117 -0.109 0.000 1.117 61 I CA 4.060 65.240 61.300 -0.201 0.000 1.404 61 I CB -0.112 37.685 38.000 -0.340 0.000 1.071 61 I HN -0.014 7.963 8.210 -0.347 0.025 0.419 62 E N -3.755 116.371 120.200 -0.124 0.000 2.447 62 E HA -0.035 4.352 4.350 0.062 0.000 0.195 62 E C 0.485 177.071 176.600 -0.023 0.000 1.028 62 E CA 0.838 57.224 56.400 -0.022 0.000 0.876 62 E CB 0.125 29.810 29.700 -0.025 0.000 0.885 62 E HN -0.423 7.699 8.360 -0.196 0.120 0.500 63 E N -1.824 118.303 120.200 -0.120 0.000 2.057 63 E HA -0.063 4.293 4.350 0.011 0.000 0.191 63 E C 1.493 178.088 176.600 -0.009 0.000 0.959 63 E CA 1.370 57.742 56.400 -0.048 0.000 0.828 63 E CB 0.859 30.526 29.700 -0.054 0.000 0.800 63 E HN -0.202 7.834 8.360 -0.240 0.179 0.460 64 V N -2.005 117.849 119.914 -0.100 0.000 2.332 64 V HA -0.302 3.790 4.120 -0.047 0.000 0.248 64 V C 0.010 176.105 176.094 0.002 0.000 1.055 64 V CA 2.319 64.565 62.300 -0.091 0.000 1.038 64 V CB -0.314 31.323 31.823 -0.311 0.000 0.651 64 V HN -0.050 7.865 8.190 -0.274 0.110 0.450 65 H N 0.410 119.441 119.070 -0.065 0.000 3.107 65 H HA -0.388 4.151 4.556 -0.028 0.000 0.301 65 H C 0.422 175.738 175.328 -0.019 0.000 0.981 65 H CA 1.921 57.948 56.048 -0.034 0.000 1.443 65 H CB -0.247 29.497 29.762 -0.030 0.000 1.479 65 H HN -0.811 7.513 8.280 0.085 0.008 0.564 66 G N 5.883 114.452 108.800 -0.384 0.000 2.159 66 G HA2 -0.368 3.384 3.960 -0.346 0.000 0.227 66 G HA3 -0.368 3.351 3.960 -0.401 0.000 0.227 66 G C -0.556 174.263 174.900 -0.135 0.000 0.986 66 G CA -0.227 44.667 45.100 -0.343 0.000 0.651 66 G HN -0.065 8.096 8.290 -0.216 0.000 0.523 67 K N -0.019 120.342 120.400 -0.066 0.000 2.318 67 K HA 0.246 4.560 4.320 -0.010 0.000 0.243 67 K C -0.733 175.882 176.600 0.026 0.000 1.047 67 K CA -0.796 55.489 56.287 -0.003 0.000 0.937 67 K CB 1.693 34.212 32.500 0.030 0.000 1.225 67 K HN -0.090 8.072 8.250 -0.062 0.051 0.506 68 S N -1.190 114.554 115.700 0.074 0.000 2.536 68 S HA 0.568 5.219 4.470 0.075 -0.136 0.298 68 S C -1.102 173.633 174.600 0.225 0.000 1.083 68 S CA -0.929 57.329 58.200 0.095 0.000 0.995 68 S CB 1.948 65.174 63.200 0.042 0.000 1.058 68 S HN 0.071 8.430 8.310 0.081 0.000 0.488 69 F N 3.362 123.325 119.950 0.021 0.000 2.660 69 F HA -0.027 4.536 4.527 0.060 0.000 0.320 69 F C -1.534 174.293 175.800 0.045 0.000 1.099 69 F CA 1.304 59.342 58.000 0.062 0.000 1.061 69 F CB 2.275 41.364 39.000 0.148 0.000 1.300 69 F HN 0.268 8.667 8.300 0.164 0.000 0.479 70 A N 6.724 129.368 122.820 -0.293 0.000 2.869 70 A HA -0.335 3.853 4.320 -0.221 0.000 0.280 70 A C -0.981 176.581 177.584 -0.036 0.000 1.458 70 A CA 1.243 53.211 52.037 -0.114 0.000 0.776 70 A CB -1.768 17.314 19.000 0.137 0.000 1.028 70 A HN 0.733 8.432 8.150 -0.751 0.000 0.547 71 N N -4.809 113.856 118.700 -0.058 0.000 2.725 71 N HA -0.273 4.446 4.740 -0.035 0.000 0.249 71 N C -1.543 173.963 175.510 -0.007 0.000 1.103 71 N CA 1.198 54.230 53.050 -0.031 0.000 0.707 71 N CB -1.246 37.222 38.487 -0.032 0.000 1.043 71 N HN 0.658 8.965 8.380 -0.101 0.013 0.553 72 Q N -3.568 116.240 119.800 0.014 0.000 2.391 72 Q HA 0.406 4.745 4.340 -0.001 0.000 0.279 72 Q C -2.837 173.174 176.000 0.018 0.000 1.028 72 Q CA -2.624 53.185 55.803 0.010 0.000 0.836 72 Q CB 3.245 31.985 28.738 0.003 0.000 1.414 72 Q HN -0.584 7.577 8.270 0.031 0.127 0.397 73 P HA 0.149 4.719 4.420 -0.005 -0.153 0.271 73 P C -1.465 175.815 177.300 -0.034 0.000 1.233 73 P CA -0.071 63.020 63.100 -0.016 0.000 0.764 73 P CB 0.449 32.133 31.700 -0.027 0.000 0.825 74 L N 3.014 124.223 121.223 -0.023 0.000 2.456 74 L HA 0.084 4.338 4.340 -0.142 0.000 0.257 74 L C -0.476 176.372 176.870 -0.035 0.000 1.162 74 L CA -0.015 54.790 54.840 -0.059 0.000 0.808 74 L CB 1.064 43.124 42.059 0.003 0.000 1.136 74 L HN 0.560 8.671 8.230 0.003 0.121 0.466 75 E N -0.202 119.974 120.200 -0.041 0.000 2.311 75 E HA 0.218 4.725 4.350 0.262 0.000 0.281 75 E C -2.338 174.268 176.600 0.011 0.000 0.905 75 E CA -0.709 55.743 56.400 0.087 0.000 0.778 75 E CB 2.957 32.702 29.700 0.076 0.000 1.240 75 E HN 0.235 8.515 8.360 -0.133 0.000 0.410 76 V N 3.941 123.916 119.914 0.102 0.000 2.760 76 V HA 0.866 5.172 4.120 -0.077 -0.232 0.309 76 V C -1.115 174.971 176.094 -0.013 0.000 1.077 76 V CA -2.541 59.776 62.300 0.027 0.000 0.910 76 V CB 3.500 35.397 31.823 0.123 0.000 1.008 76 V HN 0.100 8.449 8.190 0.265 0.000 0.424 77 V N -2.099 117.846 119.914 0.052 0.000 3.182 77 V HA 0.497 4.584 4.120 -0.056 0.000 0.308 77 V C -2.124 174.041 176.094 0.118 0.000 1.240 77 V CA -2.997 59.335 62.300 0.054 0.000 1.063 77 V CB 3.408 35.299 31.823 0.114 0.000 1.076 77 V HN 0.254 8.503 8.190 0.098 0.000 0.446 78 Y N 2.084 122.436 120.300 0.088 0.000 2.730 78 Y HA 0.112 4.864 4.550 0.112 -0.134 0.354 78 Y C 0.164 176.133 175.900 0.115 0.000 1.139 78 Y CA 0.106 58.263 58.100 0.094 0.000 1.516 78 Y CB -1.544 36.946 38.460 0.051 0.000 1.204 78 Y HN 0.083 8.489 8.280 0.211 0.000 0.520 79 S N 5.273 121.180 115.700 0.346 0.000 2.546 79 S HA -0.133 4.494 4.470 0.263 0.000 0.290 79 S C 0.183 174.899 174.600 0.192 0.000 1.262 79 S CA 0.072 58.449 58.200 0.295 0.000 1.083 79 S CB 0.498 63.930 63.200 0.386 0.000 0.859 79 S HN 0.023 8.430 8.310 0.318 0.093 0.495 80 K N 0.000 120.458 120.400 0.096 0.000 0.000 80 K HA 0.000 4.341 4.320 0.035 0.000 0.000 80 K CA 0.000 56.307 56.287 0.033 0.000 0.000 80 K CB 0.000 32.492 32.500 -0.014 0.000 0.000 80 K HN 0.000 8.291 8.250 0.069 0.000 0.000