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 2e29_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFEP RSLITSDKGF VTMTLESLEE IQDVSCAWKE LNRKLSSNAV DATA SEQUENCE SQITRMCLLK GNMGVCFDVP TTESERLQAE WHDSDWILSV PA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N 2.414 118.110 115.700 -0.006 0.000 2.601 2 S HA 0.393 4.861 4.470 -0.004 0.000 0.312 2 S C -1.173 173.425 174.600 -0.003 0.000 1.107 2 S CA -0.078 58.120 58.200 -0.004 0.000 1.129 2 S CB 0.432 63.630 63.200 -0.003 0.000 0.982 2 S HN 0.148 8.455 8.310 -0.006 0.000 0.469 3 S N 3.448 119.147 115.700 -0.001 0.000 2.794 3 S HA 0.218 4.689 4.470 0.001 0.000 0.299 3 S C -0.526 174.079 174.600 0.008 0.000 1.179 3 S CA -0.502 57.699 58.200 0.001 0.000 0.838 3 S CB 1.404 64.602 63.200 -0.004 0.000 1.206 3 S HN 0.209 8.519 8.310 -0.001 0.000 0.523 4 G N 0.470 109.280 108.800 0.016 0.000 2.476 4 G HA2 0.132 4.108 3.960 0.027 0.000 0.269 4 G HA3 0.132 4.117 3.960 0.043 0.000 0.269 4 G C -0.394 174.528 174.900 0.036 0.000 1.195 4 G CA -0.596 44.523 45.100 0.031 0.000 0.843 4 G HN -0.026 8.271 8.290 0.013 0.000 0.545 5 S N 0.410 116.136 115.700 0.043 0.000 2.626 5 S HA -0.145 4.342 4.470 0.028 0.000 0.303 5 S C 1.077 175.718 174.600 0.069 0.000 1.256 5 S CA 0.238 58.465 58.200 0.045 0.000 1.069 5 S CB 0.990 64.214 63.200 0.040 0.000 0.807 5 S HN 0.095 8.429 8.310 0.040 0.000 0.500 6 S N 6.072 121.798 115.700 0.043 0.000 2.447 6 S HA -0.100 4.384 4.470 0.024 0.000 0.233 6 S C 1.494 176.137 174.600 0.072 0.000 1.006 6 S CA 1.138 59.360 58.200 0.037 0.000 0.957 6 S CB 0.236 63.440 63.200 0.007 0.000 0.773 6 S HN 0.173 8.498 8.310 0.025 0.000 0.507 7 G N 1.232 110.081 108.800 0.081 0.000 2.514 7 G HA2 -0.239 3.758 3.960 0.062 0.000 0.217 7 G HA3 -0.239 3.759 3.960 0.064 0.000 0.217 7 G C -0.383 174.628 174.900 0.186 0.000 1.198 7 G CA 0.157 45.311 45.100 0.090 0.000 0.780 7 G HN -0.248 8.042 8.290 0.062 0.037 0.565 8 F N -1.389 118.553 119.950 -0.013 0.000 2.174 8 F HA -0.342 4.179 4.527 -0.010 0.000 0.316 8 F C -1.371 174.423 175.800 -0.011 0.000 0.129 8 F CA 0.698 58.692 58.000 -0.011 0.000 0.907 8 F CB 0.618 39.612 39.000 -0.010 0.000 4.109 8 F HN -0.572 7.844 8.300 0.193 0.000 0.156 9 E N 1.955 121.949 120.200 -0.342 0.000 2.795 9 E HA 0.410 4.724 4.350 -0.060 0.000 0.226 9 E C -2.275 174.318 176.600 -0.013 0.000 1.088 9 E CA -3.116 53.163 56.400 -0.202 0.000 0.812 9 E CB 0.599 30.120 29.700 -0.297 0.000 1.328 9 E HN 0.009 7.565 8.360 -1.340 0.000 0.410 10 P HA 0.073 4.683 4.420 0.315 0.000 0.274 10 P C -0.816 176.539 177.300 0.090 0.000 1.246 10 P CA -0.311 62.911 63.100 0.204 0.000 0.795 10 P CB 0.706 32.500 31.700 0.157 0.000 1.006 11 R N 0.466 121.014 120.500 0.080 0.000 2.543 11 R HA -0.020 4.339 4.340 0.031 0.000 0.277 11 R C 0.062 176.380 176.300 0.030 0.000 1.074 11 R CA 0.086 56.213 56.100 0.044 0.000 1.076 11 R CB 0.530 30.855 30.300 0.041 0.000 0.993 11 R HN 0.135 8.466 8.270 0.101 0.000 0.459 12 S N 2.967 118.677 115.700 0.017 0.000 2.499 12 S HA 0.024 4.502 4.470 0.013 0.000 0.275 12 S C -0.428 174.179 174.600 0.011 0.000 1.257 12 S CA -0.055 58.152 58.200 0.012 0.000 1.050 12 S CB 0.371 63.574 63.200 0.005 0.000 0.937 12 S HN 0.070 8.388 8.310 0.013 0.000 0.490 13 L N 5.250 126.480 121.223 0.011 0.000 2.466 13 L HA 0.106 4.452 4.340 0.010 0.000 0.257 13 L C 0.334 177.209 176.870 0.008 0.000 1.189 13 L CA -0.298 54.548 54.840 0.010 0.000 0.813 13 L CB 0.736 42.800 42.059 0.010 0.000 1.118 13 L HN 0.303 8.539 8.230 0.011 0.000 0.471 14 I N 2.282 122.857 120.570 0.007 0.000 2.293 14 I HA -0.053 4.120 4.170 0.006 0.000 0.299 14 I C -0.058 176.063 176.117 0.007 0.000 1.153 14 I CA -0.534 60.770 61.300 0.007 0.000 1.302 14 I CB -1.126 36.878 38.000 0.006 0.000 1.460 14 I HN 0.131 8.346 8.210 0.007 0.000 0.552 15 T N 8.160 122.718 114.554 0.008 0.000 2.928 15 T HA -0.101 4.256 4.350 0.011 0.000 0.305 15 T C -0.108 174.598 174.700 0.010 0.000 1.035 15 T CA 1.418 63.524 62.100 0.010 0.000 1.145 15 T CB 0.796 69.669 68.868 0.009 0.000 0.963 15 T HN 0.131 8.375 8.240 0.007 0.000 0.545 16 S N 4.547 120.254 115.700 0.012 0.000 5.328 16 S HA 0.029 4.505 4.470 0.011 0.000 0.141 16 S C -1.249 173.360 174.600 0.015 0.000 1.049 16 S CA 0.497 58.704 58.200 0.011 0.000 1.374 16 S CB 0.883 64.088 63.200 0.009 0.000 2.027 16 S HN -0.008 8.310 8.310 0.014 0.000 0.659 17 D N 3.886 124.295 120.400 0.015 0.000 2.367 17 D HA -0.034 4.617 4.640 0.019 0.000 0.255 17 D C -0.298 176.020 176.300 0.030 0.000 1.300 17 D CA 0.244 54.256 54.000 0.019 0.000 0.959 17 D CB 0.011 40.819 40.800 0.013 0.000 1.064 17 D HN 0.073 8.451 8.370 0.012 0.000 0.509 18 K N 7.825 128.246 120.400 0.036 0.000 2.110 18 K HA 0.018 4.367 4.320 0.049 0.000 0.260 18 K C -0.046 176.600 176.600 0.077 0.000 1.126 18 K CA -0.312 56.005 56.287 0.049 0.000 1.005 18 K CB -0.401 32.122 32.500 0.038 0.000 1.336 18 K HN 0.016 8.284 8.250 0.030 0.000 0.369 19 G N 3.795 112.656 108.800 0.101 0.000 2.549 19 G HA2 0.135 4.179 3.960 0.141 0.000 0.219 19 G HA3 0.135 4.158 3.960 0.106 0.000 0.219 19 G C -1.358 173.751 174.900 0.348 0.000 1.677 19 G CA 0.285 45.480 45.100 0.159 0.000 0.929 19 G HN -0.383 7.959 8.290 0.086 0.000 0.549 20 F N -1.804 118.151 119.950 0.009 0.000 2.613 20 F HA 0.354 4.890 4.527 0.016 0.000 0.342 20 F C -1.209 174.596 175.800 0.008 0.000 1.066 20 F CA -1.286 56.721 58.000 0.013 0.000 1.002 20 F CB 3.289 42.300 39.000 0.018 0.000 1.319 20 F HN -0.479 7.993 8.300 0.288 0.000 0.495 21 V N -0.405 119.590 119.914 0.134 0.000 3.049 21 V HA 0.373 4.537 4.120 0.074 0.000 0.309 21 V C -2.270 173.845 176.094 0.036 0.000 1.148 21 V CA -1.980 60.355 62.300 0.058 0.000 0.990 21 V CB 4.114 35.942 31.823 0.009 0.000 1.039 21 V HN 0.175 8.394 8.190 0.047 0.000 0.430 22 T N 7.624 122.180 114.554 0.003 0.000 2.945 22 T HA 0.636 5.106 4.350 -0.009 -0.125 0.286 22 T C -0.859 173.751 174.700 -0.151 0.000 1.025 22 T CA -0.173 61.901 62.100 -0.043 0.000 1.039 22 T CB 1.802 70.656 68.868 -0.024 0.000 1.068 22 T HN 0.376 8.614 8.240 -0.003 0.000 0.497 23 M N 1.194 120.600 119.600 -0.324 0.000 2.619 23 M HA 0.596 4.991 4.480 -0.363 -0.132 0.297 23 M C -1.459 174.447 176.300 -0.656 0.000 1.229 23 M CA -1.454 53.521 55.300 -0.541 0.000 0.860 23 M CB 5.003 37.086 32.600 -0.861 0.000 1.741 23 M HN 0.958 9.043 8.290 -0.340 0.000 0.462 24 T N 0.978 115.206 114.554 -0.544 0.000 2.903 24 T HA 0.667 4.939 4.350 -0.438 -0.185 0.299 24 T C -1.771 172.708 174.700 -0.368 0.000 1.093 24 T CA -0.704 61.155 62.100 -0.403 0.000 1.002 24 T CB 2.898 71.636 68.868 -0.216 0.000 1.127 24 T HN 0.665 8.626 8.240 -0.465 0.000 0.488 25 L N 4.371 125.464 121.223 -0.216 0.000 2.457 25 L HA 0.711 5.208 4.340 -0.091 -0.212 0.266 25 L C -2.285 174.696 176.870 0.186 0.000 0.979 25 L CA -0.340 54.475 54.840 -0.041 0.000 0.857 25 L CB 3.813 45.822 42.059 -0.084 0.000 1.213 25 L HN 0.416 8.550 8.230 -0.160 0.000 0.418 26 E N 6.936 127.221 120.200 0.142 0.000 2.283 26 E HA 0.306 4.769 4.350 0.001 -0.113 0.278 26 E C -0.507 176.030 176.600 -0.105 0.000 1.027 26 E CA -0.016 56.405 56.400 0.034 0.000 0.843 26 E CB 1.679 31.370 29.700 -0.014 0.000 1.062 26 E HN 0.388 8.814 8.360 0.110 0.000 0.401 27 S N 3.876 119.316 115.700 -0.433 0.000 2.707 27 S HA 0.077 3.368 4.470 -1.965 0.000 0.276 27 S C 0.211 174.460 174.600 -0.584 0.000 1.179 27 S CA -0.517 57.068 58.200 -1.026 0.000 0.992 27 S CB 0.879 63.548 63.200 -0.885 0.000 1.030 27 S HN 0.520 8.568 8.310 -0.264 0.104 0.554 28 L N -0.855 120.010 121.223 -0.597 0.000 2.202 28 L HA -0.058 4.133 4.340 -0.247 0.000 0.205 28 L C 0.385 177.128 176.870 -0.211 0.000 1.083 28 L CA 1.181 55.831 54.840 -0.317 0.000 0.790 28 L CB 0.223 42.121 42.059 -0.269 0.000 0.942 28 L HN 0.276 8.000 8.230 -0.843 0.000 0.452 29 E N -4.646 115.424 120.200 -0.218 0.000 2.394 29 E HA 0.071 4.354 4.350 -0.111 0.000 0.266 29 E C -1.257 175.269 176.600 -0.123 0.000 1.065 29 E CA -1.384 54.938 56.400 -0.130 0.000 0.885 29 E CB 1.602 31.254 29.700 -0.080 0.000 1.659 29 E HN -0.533 7.642 8.360 -0.308 0.000 0.462 30 E N -0.576 119.587 120.200 -0.061 0.000 2.409 30 E HA 0.224 4.772 4.350 -0.032 -0.218 0.257 30 E C 0.401 177.006 176.600 0.008 0.000 1.150 30 E CA 0.795 57.180 56.400 -0.025 0.000 0.942 30 E CB 0.734 30.430 29.700 -0.006 0.000 0.979 30 E HN 0.088 8.419 8.360 -0.047 0.000 0.447 31 I N -3.649 116.953 120.570 0.053 0.000 3.294 31 I HA 0.336 4.567 4.170 0.102 0.000 0.311 31 I C -0.819 175.353 176.117 0.091 0.000 1.111 31 I CA -2.186 59.178 61.300 0.105 0.000 0.976 31 I CB 1.498 39.617 38.000 0.198 0.000 1.260 31 I HN -0.056 8.184 8.210 0.050 0.000 0.474 32 Q N 0.436 120.298 119.800 0.102 0.000 1.969 32 Q HA -0.113 4.267 4.340 0.067 0.000 0.198 32 Q C -0.007 176.044 176.000 0.085 0.000 0.978 32 Q CA 2.073 57.926 55.803 0.083 0.000 0.830 32 Q CB 0.989 29.776 28.738 0.082 0.000 0.896 32 Q HN 0.400 8.744 8.270 0.123 0.000 0.431 33 D N -7.195 113.267 120.400 0.104 0.000 2.713 33 D HA 0.029 4.729 4.640 0.099 0.000 0.306 33 D C 0.088 176.470 176.300 0.136 0.000 1.299 33 D CA -0.610 53.456 54.000 0.109 0.000 0.823 33 D CB 1.576 42.434 40.800 0.097 0.000 1.353 33 D HN -0.719 7.723 8.370 0.120 0.000 0.447 34 V N -0.905 119.100 119.914 0.152 0.000 2.794 34 V HA -0.284 3.897 4.120 0.101 0.000 0.260 34 V C 0.668 176.921 176.094 0.266 0.000 1.103 34 V CA 2.783 65.189 62.300 0.176 0.000 1.125 34 V CB -0.378 31.580 31.823 0.224 0.000 0.702 34 V HN 0.238 8.514 8.190 0.143 0.000 0.494 35 S N 2.348 118.193 115.700 0.242 0.000 2.370 35 S HA -0.338 4.308 4.470 0.293 0.000 0.226 35 S C 1.829 176.538 174.600 0.182 0.000 1.033 35 S CA 3.367 61.700 58.200 0.222 0.000 1.011 35 S CB -0.693 62.588 63.200 0.135 0.000 0.852 35 S HN -0.410 8.086 8.310 0.188 -0.073 0.457 36 C N 2.459 121.847 119.300 0.146 0.000 2.388 36 C HA -0.461 4.071 4.460 0.120 0.000 0.277 36 C C 1.606 176.621 174.990 0.042 0.000 1.210 36 C CA 4.872 63.966 59.018 0.128 0.000 1.743 36 C CB -1.195 26.661 27.740 0.194 0.000 2.047 36 C HN -0.229 8.083 8.230 0.150 0.008 0.458 37 A N -0.414 122.389 122.820 -0.027 0.000 1.865 37 A HA -0.244 3.777 4.320 -0.498 0.000 0.217 37 A C 1.932 179.426 177.584 -0.151 0.000 1.191 37 A CA 2.799 54.683 52.037 -0.255 0.000 0.623 37 A CB -0.639 18.192 19.000 -0.281 0.000 0.826 37 A HN -0.080 8.101 8.150 0.052 0.000 0.444 38 W N -2.338 118.918 121.300 -0.073 0.000 2.338 38 W HA -0.500 4.100 4.660 -0.100 0.000 0.304 38 W C 2.413 178.897 176.519 -0.057 0.000 1.212 38 W CA 3.152 60.453 57.345 -0.073 0.000 1.264 38 W CB -0.087 29.340 29.460 -0.055 0.000 1.142 38 W HN 0.255 8.498 8.180 0.104 0.000 0.512 39 K N -2.037 118.480 120.400 0.194 0.000 2.057 39 K HA -0.401 3.981 4.320 0.102 0.000 0.207 39 K C 2.233 178.871 176.600 0.063 0.000 1.049 39 K CA 3.419 59.769 56.287 0.106 0.000 0.931 39 K CB -0.512 32.036 32.500 0.080 0.000 0.714 39 K HN 0.161 8.528 8.250 0.195 0.000 0.440 40 E N -0.092 120.116 120.200 0.014 0.000 2.031 40 E HA -0.279 4.060 4.350 -0.018 0.000 0.193 40 E C 2.779 179.407 176.600 0.046 0.000 0.994 40 E CA 2.858 59.241 56.400 -0.028 0.000 0.800 40 E CB 0.007 29.596 29.700 -0.186 0.000 0.752 40 E HN -0.566 7.789 8.360 -0.007 0.000 0.447 41 L N -0.071 121.198 121.223 0.078 0.000 2.043 41 L HA -0.483 4.056 4.340 0.331 0.000 0.212 41 L C 2.012 178.967 176.870 0.141 0.000 1.075 41 L CA 3.252 58.185 54.840 0.155 0.000 0.752 41 L CB -0.398 41.676 42.059 0.025 0.000 0.891 41 L HN 0.443 8.669 8.230 -0.006 0.000 0.432 42 N N -4.055 114.721 118.700 0.126 0.000 2.364 42 N HA -0.289 4.508 4.740 0.094 0.000 0.183 42 N C 0.947 176.492 175.510 0.058 0.000 1.022 42 N CA 2.894 55.999 53.050 0.092 0.000 0.883 42 N CB 0.199 38.734 38.487 0.080 0.000 0.965 42 N HN -0.174 8.293 8.380 0.146 0.000 0.438 43 R N -3.902 116.625 120.500 0.045 0.000 2.312 43 R HA 0.001 4.351 4.340 0.017 0.000 0.205 43 R C 0.654 176.956 176.300 0.003 0.000 0.904 43 R CA 0.860 56.970 56.100 0.017 0.000 1.052 43 R CB 0.421 30.721 30.300 0.000 0.000 1.014 43 R HN -0.242 7.888 8.270 0.051 0.171 0.503 44 K N -3.020 117.394 120.400 0.023 0.000 2.450 44 K HA 0.151 4.457 4.320 -0.023 0.000 0.206 44 K C -0.897 175.751 176.600 0.081 0.000 1.148 44 K CA -0.454 55.830 56.287 -0.006 0.000 1.014 44 K CB 2.601 34.986 32.500 -0.191 0.000 0.966 44 K HN -0.291 7.815 8.250 0.068 0.185 0.566 45 L N -2.361 118.926 121.223 0.106 0.000 2.327 45 L HA 0.260 4.651 4.340 0.084 0.000 0.258 45 L C -1.522 175.385 176.870 0.062 0.000 1.024 45 L CA -1.335 53.562 54.840 0.096 0.000 0.825 45 L CB 3.617 45.747 42.059 0.118 0.000 1.386 45 L HN -0.324 7.966 8.230 0.100 0.000 0.417 46 S N -0.536 115.192 115.700 0.046 0.000 2.603 46 S HA 0.196 4.683 4.470 0.029 0.000 0.268 46 S C 1.283 175.898 174.600 0.026 0.000 1.317 46 S CA -0.301 57.917 58.200 0.031 0.000 1.012 46 S CB 1.123 64.337 63.200 0.023 0.000 0.926 46 S HN 0.337 8.674 8.310 0.046 0.000 0.539 47 S N 4.273 119.982 115.700 0.015 0.000 2.370 47 S HA -0.430 4.044 4.470 0.008 0.000 0.226 47 S C 1.877 176.478 174.600 0.000 0.000 1.033 47 S CA 3.181 61.383 58.200 0.004 0.000 1.011 47 S CB -0.206 62.990 63.200 -0.007 0.000 0.852 47 S HN 0.476 8.793 8.310 0.012 0.000 0.457 48 N N 1.093 119.794 118.700 0.001 0.000 2.069 48 N HA -0.291 4.445 4.740 -0.007 0.000 0.191 48 N C 1.190 176.698 175.510 -0.002 0.000 1.031 48 N CA 2.744 55.793 53.050 -0.002 0.000 0.852 48 N CB -0.296 38.191 38.487 -0.000 0.000 1.018 48 N HN 0.253 8.625 8.380 0.003 0.010 0.423 49 A N -2.362 120.460 122.820 0.004 0.000 1.898 49 A HA -0.097 4.343 4.320 -0.008 -0.124 0.214 49 A C 2.423 180.006 177.584 -0.002 0.000 1.183 49 A CA 1.873 53.911 52.037 0.001 0.000 0.622 49 A CB 0.044 19.052 19.000 0.012 0.000 0.824 49 A HN -0.400 7.756 8.150 0.010 0.000 0.444 50 V N -0.346 119.579 119.914 0.019 0.000 2.490 50 V HA -0.413 3.706 4.120 -0.002 0.000 0.250 50 V C 1.869 178.000 176.094 0.060 0.000 1.061 50 V CA 2.939 65.265 62.300 0.043 0.000 1.064 50 V CB -0.779 31.102 31.823 0.098 0.000 0.670 50 V HN 0.558 8.655 8.190 0.026 0.108 0.461 51 S N 0.258 115.971 115.700 0.022 0.000 2.469 51 S HA -0.264 4.207 4.470 0.003 0.000 0.238 51 S C 1.163 175.765 174.600 0.003 0.000 0.998 51 S CA 2.501 60.704 58.200 0.005 0.000 0.957 51 S CB -0.186 63.003 63.200 -0.018 0.000 0.764 51 S HN -0.340 7.965 8.310 0.010 0.010 0.514 52 Q N -0.933 118.854 119.800 -0.022 0.000 2.369 52 Q HA -0.139 4.176 4.340 -0.041 0.000 0.206 52 Q C 0.013 175.972 176.000 -0.070 0.000 0.963 52 Q CA 0.085 55.857 55.803 -0.051 0.000 0.894 52 Q CB 0.372 29.069 28.738 -0.070 0.000 0.965 52 Q HN -0.541 7.546 8.270 -0.023 0.170 0.475 53 I N 0.645 121.156 120.570 -0.099 0.000 2.517 53 I HA -0.089 4.087 4.170 -0.277 -0.172 0.285 53 I C 0.004 176.118 176.117 -0.005 0.000 1.106 53 I CA 1.188 62.343 61.300 -0.242 0.000 1.402 53 I CB -0.391 37.214 38.000 -0.659 0.000 1.399 53 I HN -0.542 7.475 8.210 -0.063 0.155 0.535 54 T N 6.365 120.933 114.554 0.023 0.000 2.887 54 T HA 0.276 4.722 4.350 0.160 0.000 0.292 54 T C -0.711 174.076 174.700 0.145 0.000 1.087 54 T CA -2.442 59.730 62.100 0.120 0.000 1.009 54 T CB 1.903 70.849 68.868 0.131 0.000 1.203 54 T HN 0.431 8.679 8.240 0.013 0.000 0.518 55 R N -0.144 120.449 120.500 0.155 0.000 3.627 55 R HA -0.364 4.055 4.340 0.132 0.000 0.281 55 R C -1.219 175.169 176.300 0.148 0.000 1.140 55 R CA 0.813 56.999 56.100 0.144 0.000 0.761 55 R CB -1.697 28.684 30.300 0.134 0.000 1.181 55 R HN 0.360 8.721 8.270 0.151 0.000 0.472 56 M N 0.096 119.787 119.600 0.151 0.000 2.307 56 M HA 0.083 4.881 4.480 0.153 -0.227 0.346 56 M C -0.312 176.053 176.300 0.109 0.000 1.552 56 M CA 0.926 56.286 55.300 0.099 0.000 1.116 56 M CB 0.217 32.738 32.600 -0.132 0.000 1.889 56 M HN -0.394 7.994 8.290 0.190 0.016 0.460 57 C N 6.177 125.528 119.300 0.084 0.000 2.848 57 C HA 0.347 4.858 4.460 0.084 0.000 0.317 57 C C -1.652 173.370 174.990 0.053 0.000 1.260 57 C CA -2.380 56.680 59.018 0.071 0.000 1.656 57 C CB 3.792 31.569 27.740 0.061 0.000 2.174 57 C HN 0.633 8.913 8.230 0.083 0.000 0.479 58 L N 3.240 124.495 121.223 0.053 0.000 2.305 58 L HA 0.039 4.412 4.340 0.055 0.000 0.281 58 L C -0.264 176.626 176.870 0.033 0.000 1.085 58 L CA -0.041 54.829 54.840 0.050 0.000 0.813 58 L CB 0.527 42.619 42.059 0.055 0.000 1.157 58 L HN 0.026 8.290 8.230 0.057 0.000 0.436 59 L N 3.271 124.509 121.223 0.024 0.000 2.476 59 L HA -0.073 4.269 4.340 0.003 0.000 0.264 59 L C 0.850 177.725 176.870 0.008 0.000 1.224 59 L CA -0.036 54.809 54.840 0.008 0.000 0.821 59 L CB 0.696 42.754 42.059 -0.003 0.000 1.101 59 L HN 0.268 8.518 8.230 0.033 0.000 0.488 60 K N 1.641 122.042 120.400 0.001 0.000 2.294 60 K HA -0.201 4.122 4.320 0.005 0.000 0.288 60 K C 0.364 176.962 176.600 -0.004 0.000 1.072 60 K CA 0.916 57.203 56.287 0.000 0.000 0.960 60 K CB -1.392 31.106 32.500 -0.004 0.000 1.043 60 K HN 0.315 8.562 8.250 -0.004 0.000 0.455 61 G N 5.856 114.655 108.800 -0.001 0.000 2.425 61 G HA2 -0.207 3.750 3.960 -0.006 0.000 0.177 61 G HA3 -0.207 3.746 3.960 -0.012 0.000 0.177 61 G C -0.110 174.787 174.900 -0.004 0.000 0.999 61 G CA -0.296 44.800 45.100 -0.006 0.000 0.723 61 G HN -0.184 8.109 8.290 0.005 0.000 0.491 62 N N -2.840 115.864 118.700 0.007 0.000 2.713 62 N HA -0.545 4.216 4.740 0.034 0.000 0.251 62 N C -0.326 175.185 175.510 0.001 0.000 1.117 62 N CA 1.192 54.252 53.050 0.018 0.000 0.770 62 N CB -1.159 37.341 38.487 0.022 0.000 1.137 62 N HN 0.024 8.411 8.380 0.011 0.000 0.566 63 M N -4.686 114.901 119.600 -0.021 0.000 2.453 63 M HA 0.126 4.547 4.480 -0.098 0.000 0.239 63 M C -0.059 176.199 176.300 -0.070 0.000 1.151 63 M CA 0.448 55.708 55.300 -0.067 0.000 0.989 63 M CB 0.177 32.738 32.600 -0.066 0.000 1.548 63 M HN -0.201 8.012 8.290 -0.015 0.069 0.479 64 G N -4.307 104.499 108.800 0.010 0.000 2.315 64 G HA2 0.292 4.387 3.960 0.217 0.000 0.294 64 G HA3 0.292 4.347 3.960 0.053 -0.063 0.294 64 G C -3.120 171.842 174.900 0.103 0.000 1.300 64 G CA -0.089 45.067 45.100 0.094 0.000 0.843 64 G HN -0.804 7.427 8.290 0.031 0.077 0.527 65 V N -5.475 114.497 119.914 0.097 0.000 3.046 65 V HA 1.095 5.357 4.120 0.035 -0.121 0.316 65 V C -2.113 173.933 176.094 -0.080 0.000 1.104 65 V CA -4.004 58.313 62.300 0.028 0.000 1.006 65 V CB 4.068 35.917 31.823 0.043 0.000 1.058 65 V HN 0.546 8.814 8.190 0.130 0.000 0.440 66 C N -1.948 117.308 119.300 -0.073 0.000 2.609 66 C HA 1.062 5.536 4.460 -0.313 -0.202 0.313 66 C C -1.679 173.300 174.990 -0.019 0.000 1.175 66 C CA -2.738 56.193 59.018 -0.146 0.000 1.434 66 C CB 3.244 30.937 27.740 -0.079 0.000 2.005 66 C HN -0.040 8.189 8.230 -0.002 0.000 0.471 67 F N -2.202 117.686 119.950 -0.103 0.000 2.711 67 F HA 0.615 5.273 4.527 -0.056 -0.165 0.313 67 F C -2.678 173.082 175.800 -0.066 0.000 1.141 67 F CA -2.308 55.634 58.000 -0.097 0.000 0.941 67 F CB 2.179 41.068 39.000 -0.184 0.000 1.349 67 F HN 0.531 8.578 8.300 -0.422 0.000 0.464 68 D N -0.948 119.652 120.400 0.334 0.000 2.269 68 D HA 0.813 5.683 4.640 0.145 -0.143 0.244 68 D C -0.789 175.603 176.300 0.154 0.000 0.992 68 D CA -0.443 53.682 54.000 0.209 0.000 0.894 68 D CB 4.245 45.180 40.800 0.225 0.000 1.248 68 D HN 0.300 8.854 8.370 0.305 0.000 0.468 69 V N -4.898 115.010 119.914 -0.009 0.000 3.216 69 V HA 0.733 4.898 4.120 -0.185 -0.156 0.302 69 V C -2.952 172.924 176.094 -0.364 0.000 1.286 69 V CA -3.915 58.299 62.300 -0.142 0.000 1.048 69 V CB 2.840 34.669 31.823 0.009 0.000 1.081 69 V HN 0.564 8.737 8.190 -0.029 0.000 0.442 70 P HA 0.291 4.308 4.420 -0.673 0.000 0.274 70 P C 0.668 177.857 177.300 -0.185 0.000 1.237 70 P CA -0.507 62.342 63.100 -0.419 0.000 0.793 70 P CB 1.326 32.842 31.700 -0.307 0.000 0.977 71 T N -2.049 112.439 114.554 -0.111 0.000 2.929 71 T HA -0.378 3.947 4.350 -0.041 0.000 0.271 71 T C 1.566 176.245 174.700 -0.034 0.000 1.085 71 T CA 3.566 65.640 62.100 -0.043 0.000 1.125 71 T CB -0.621 68.246 68.868 -0.000 0.000 0.874 71 T HN 0.693 8.870 8.240 -0.104 0.000 0.494 72 T N 1.442 115.972 114.554 -0.041 0.000 2.735 72 T HA -0.227 4.114 4.350 -0.015 0.000 0.256 72 T C 2.156 176.839 174.700 -0.028 0.000 1.042 72 T CA 3.066 65.151 62.100 -0.026 0.000 1.147 72 T CB -0.440 68.414 68.868 -0.023 0.000 0.865 72 T HN -0.318 7.841 8.240 -0.060 0.045 0.421 73 E N 0.999 121.174 120.200 -0.042 0.000 2.204 73 E HA -0.167 4.171 4.350 -0.019 0.000 0.195 73 E C 2.104 178.691 176.600 -0.022 0.000 0.990 73 E CA 2.257 58.638 56.400 -0.031 0.000 0.821 73 E CB -0.615 29.059 29.700 -0.043 0.000 0.750 73 E HN 0.088 8.412 8.360 -0.060 0.000 0.477 74 S N -0.294 115.387 115.700 -0.031 0.000 2.365 74 S HA -0.401 4.059 4.470 -0.017 0.000 0.225 74 S C 2.138 176.729 174.600 -0.016 0.000 1.039 74 S CA 4.079 62.264 58.200 -0.025 0.000 1.033 74 S CB -0.147 63.032 63.200 -0.035 0.000 0.887 74 S HN -0.147 8.109 8.310 -0.047 0.025 0.447 75 E N 0.164 120.357 120.200 -0.011 0.000 2.107 75 E HA -0.369 3.979 4.350 -0.004 0.000 0.191 75 E C 2.282 178.884 176.600 0.004 0.000 0.982 75 E CA 2.852 59.250 56.400 -0.003 0.000 0.809 75 E CB -0.159 29.540 29.700 -0.001 0.000 0.756 75 E HN -0.696 7.656 8.360 -0.014 0.000 0.459 76 R N -0.594 119.908 120.500 0.003 0.000 2.081 76 R HA -0.231 4.115 4.340 0.009 0.000 0.235 76 R C 2.607 178.918 176.300 0.018 0.000 1.131 76 R CA 2.001 58.107 56.100 0.009 0.000 0.960 76 R CB -0.580 29.724 30.300 0.006 0.000 0.856 76 R HN -0.769 7.421 8.270 -0.002 0.078 0.436 77 L N -0.363 120.873 121.223 0.022 0.000 2.012 77 L HA -0.438 3.943 4.340 0.068 0.000 0.210 77 L C 2.367 179.275 176.870 0.062 0.000 1.073 77 L CA 3.196 58.062 54.840 0.044 0.000 0.748 77 L CB -0.376 41.699 42.059 0.026 0.000 0.891 77 L HN 0.507 8.638 8.230 0.010 0.105 0.431 78 Q N -2.520 117.297 119.800 0.030 0.000 2.084 78 Q HA -0.405 3.965 4.340 0.050 0.000 0.202 78 Q C 2.773 178.815 176.000 0.070 0.000 0.978 78 Q CA 2.926 58.755 55.803 0.043 0.000 0.844 78 Q CB -0.147 28.597 28.738 0.010 0.000 0.898 78 Q HN -0.536 7.666 8.270 0.010 0.075 0.426 79 A N -0.685 122.156 122.820 0.034 0.000 1.929 79 A HA -0.146 4.190 4.320 0.027 0.000 0.216 79 A C 1.436 178.986 177.584 -0.057 0.000 1.176 79 A CA 2.392 54.436 52.037 0.012 0.000 0.628 79 A CB -0.248 18.759 19.000 0.012 0.000 0.816 79 A HN -0.139 7.947 8.150 0.025 0.080 0.444 80 E N -4.513 115.642 120.200 -0.075 0.000 2.418 80 E HA -0.155 3.984 4.350 -0.351 0.000 0.197 80 E C -0.868 175.467 176.600 -0.442 0.000 1.026 80 E CA 1.055 57.312 56.400 -0.238 0.000 0.862 80 E CB 0.535 30.201 29.700 -0.055 0.000 0.799 80 E HN -0.151 8.205 8.360 -0.006 0.000 0.518 81 W N 1.454 122.546 121.300 -0.347 0.000 2.388 81 W HA -0.234 4.300 4.660 -0.210 0.000 0.308 81 W C -1.359 175.053 176.519 -0.179 0.000 1.263 81 W CA 0.841 58.050 57.345 -0.226 0.000 1.286 81 W CB -0.132 29.281 29.460 -0.078 0.000 1.294 81 W HN -0.937 7.131 8.180 0.103 0.174 0.493 82 H N 1.597 120.406 119.070 -0.435 0.000 2.876 82 H HA 0.124 4.555 4.556 -0.208 0.000 0.284 82 H C -1.331 173.756 175.328 -0.401 0.000 1.445 82 H CA -0.891 54.981 56.048 -0.294 0.000 1.141 82 H CB 0.574 30.258 29.762 -0.131 0.000 1.816 82 H HN -0.392 7.441 8.280 -0.744 0.000 0.511 83 D N -2.525 117.829 120.400 -0.077 0.000 2.955 83 D HA -0.423 4.150 4.640 -0.112 0.000 0.226 83 D C -1.756 174.452 176.300 -0.154 0.000 1.178 83 D CA 1.145 55.059 54.000 -0.142 0.000 0.808 83 D CB -0.446 40.227 40.800 -0.211 0.000 1.099 83 D HN 0.276 8.628 8.370 -0.031 0.000 0.421 84 S N -4.325 111.268 115.700 -0.179 0.000 2.595 84 S HA 0.189 4.651 4.470 -0.012 0.000 0.281 84 S C -0.866 173.795 174.600 0.101 0.000 1.117 84 S CA -1.496 56.657 58.200 -0.078 0.000 0.873 84 S CB 1.811 64.852 63.200 -0.264 0.000 1.108 84 S HN -0.474 7.696 8.310 -0.187 0.028 0.477 85 D N 2.612 123.157 120.400 0.242 0.000 2.323 85 D HA 0.061 4.785 4.640 0.139 0.000 0.209 85 D C 0.065 176.547 176.300 0.304 0.000 0.973 85 D CA 1.215 55.346 54.000 0.218 0.000 0.874 85 D CB 0.496 41.389 40.800 0.154 0.000 0.930 85 D HN 0.294 8.842 8.370 0.297 0.000 0.521 86 W N -1.612 119.813 121.300 0.209 0.000 2.190 86 W HA -0.073 4.787 4.660 0.164 -0.102 0.330 86 W C 0.244 176.969 176.519 0.343 0.000 1.299 86 W CA 0.436 57.944 57.345 0.272 0.000 1.215 86 W CB 0.045 29.722 29.460 0.362 0.000 1.147 86 W HN -0.367 8.259 8.180 0.823 0.048 0.563 87 I N 2.266 123.070 120.570 0.390 0.000 2.385 87 I HA 0.111 4.456 4.170 0.293 0.000 0.294 87 I C -1.730 174.451 176.117 0.107 0.000 0.988 87 I CA -0.543 60.899 61.300 0.237 0.000 1.265 87 I CB 1.379 39.447 38.000 0.114 0.000 1.388 87 I HN 0.038 8.429 8.210 0.303 0.000 0.480 88 L N 9.151 130.376 121.223 0.004 0.000 2.313 88 L HA 0.712 5.040 4.340 -0.302 -0.169 0.283 88 L C -1.036 175.755 176.870 -0.132 0.000 1.013 88 L CA -0.999 53.710 54.840 -0.219 0.000 0.816 88 L CB 2.198 43.991 42.059 -0.444 0.000 1.236 88 L HN 0.181 8.483 8.230 0.120 0.000 0.419 89 S N 5.987 121.584 115.700 -0.171 0.000 2.661 89 S HA 0.218 4.633 4.470 -0.092 0.000 0.285 89 S C -2.401 172.099 174.600 -0.165 0.000 1.138 89 S CA -1.785 56.340 58.200 -0.125 0.000 0.855 89 S CB 3.287 66.437 63.200 -0.084 0.000 1.136 89 S HN 0.446 8.613 8.310 -0.238 0.000 0.484 90 V N 2.618 122.461 119.914 -0.117 0.000 2.443 90 V HA 0.390 4.533 4.120 -0.148 -0.113 0.272 90 V C -1.886 174.164 176.094 -0.073 0.000 1.002 90 V CA -3.890 58.343 62.300 -0.111 0.000 0.840 90 V CB 1.897 33.666 31.823 -0.091 0.000 1.042 90 V HN 0.158 8.298 8.190 -0.084 0.000 0.446 91 P HA 0.206 4.605 4.420 -0.035 0.000 0.293 91 P C 0.193 177.475 177.300 -0.031 0.000 1.298 91 P CA -0.892 62.181 63.100 -0.045 0.000 0.757 91 P CB 0.146 31.817 31.700 -0.047 0.000 1.262 92 A N 0.000 122.811 122.820 -0.016 0.000 2.254 92 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 92 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 92 A CB 0.000 19.002 19.000 0.003 0.000 0.831 92 A HN 0.000 8.143 8.150 -0.012 0.000 0.486