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 2fy1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVEADHPGKL FIGGLNRETN EKMLKAVFGK HGPISEVLLI KDRTSKSRGF DATA SEQUENCE AFITFENPAD AKNAAKDMNG KSLHGKAIKV EQAKKPSFQS GGRRRPPASS DATA SEQUENCE RNRSPSGS 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 4.488 4.480 0.014 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 V N -0.257 119.684 119.914 0.045 0.000 3.415 2 V HA 0.277 4.469 4.120 0.120 0.000 0.315 2 V C 0.485 176.618 176.094 0.065 0.000 1.516 2 V CA -0.011 62.337 62.300 0.080 0.000 1.122 2 V CB 0.814 32.686 31.823 0.082 0.000 0.988 2 V HN 0.114 8.324 8.190 0.034 0.000 0.474 3 E N 3.220 123.449 120.200 0.047 0.000 2.401 3 E HA -0.111 4.259 4.350 0.034 0.000 0.199 3 E C 0.274 176.898 176.600 0.040 0.000 1.023 3 E CA 1.636 58.059 56.400 0.038 0.000 0.859 3 E CB -0.781 28.937 29.700 0.030 0.000 0.780 3 E HN 0.414 8.799 8.360 0.042 0.000 0.523 4 A N -4.408 118.441 122.820 0.048 0.000 2.624 4 A HA 0.112 4.457 4.320 0.042 0.000 0.287 4 A C -1.486 176.124 177.584 0.043 0.000 1.087 4 A CA -1.049 51.016 52.037 0.047 0.000 0.964 4 A CB 0.746 19.778 19.000 0.053 0.000 1.231 4 A HN -0.407 7.719 8.150 0.056 0.057 0.551 5 D N -2.400 118.031 120.400 0.051 0.000 10.640 5 D HA -0.309 4.387 4.640 0.093 0.000 0.360 5 D C -1.850 174.493 176.300 0.073 0.000 3.073 5 D CA 1.183 55.206 54.000 0.037 0.000 2.519 5 D CB -0.009 40.761 40.800 -0.050 0.000 1.179 5 D HN -0.199 8.087 8.370 0.063 0.122 0.978 6 H N -3.918 115.167 119.070 0.026 0.000 2.649 6 H HA 0.365 4.941 4.556 0.034 0.000 0.258 6 H C -1.363 173.990 175.328 0.041 0.000 1.165 6 H CA -1.265 54.801 56.048 0.030 0.000 1.006 6 H CB -0.460 29.314 29.762 0.021 0.000 1.743 6 H HN 0.067 8.118 8.280 -0.382 0.000 0.609 7 P HA -0.001 4.374 4.420 -0.075 0.000 0.229 7 P C 0.144 177.488 177.300 0.074 0.000 1.160 7 P CA 0.132 63.202 63.100 -0.051 0.000 0.777 7 P CB 0.227 31.883 31.700 -0.073 0.000 0.814 8 G N -0.702 108.171 108.800 0.121 0.000 2.323 8 G HA2 -0.404 3.659 3.960 0.172 0.000 0.292 8 G HA3 -0.404 3.679 3.960 0.205 0.000 0.292 8 G C -1.720 173.356 174.900 0.293 0.000 1.040 8 G CA 0.408 45.625 45.100 0.196 0.000 0.942 8 G HN 0.429 8.729 8.290 0.100 0.050 0.506 9 K N -0.767 119.786 120.400 0.254 0.000 2.426 9 K HA 0.828 5.522 4.320 0.298 -0.196 0.254 9 K C -2.208 174.625 176.600 0.389 0.000 0.936 9 K CA -1.452 55.001 56.287 0.276 0.000 0.801 9 K CB 3.529 36.111 32.500 0.137 0.000 1.139 9 K HN -0.544 7.830 8.250 0.207 0.000 0.424 10 L N 5.671 127.220 121.223 0.543 0.000 2.431 10 L HA 0.373 5.024 4.340 0.518 0.000 0.266 10 L C -2.728 174.604 176.870 0.769 0.000 0.978 10 L CA -0.385 54.845 54.840 0.649 0.000 0.822 10 L CB 5.129 47.666 42.059 0.796 0.000 1.310 10 L HN 0.820 9.347 8.230 0.495 0.000 0.409 11 F N 7.238 127.401 119.950 0.355 0.000 2.415 11 F HA 0.920 5.466 4.527 -0.300 -0.199 0.348 11 F C -2.429 173.343 175.800 -0.046 0.000 1.119 11 F CA -4.029 53.991 58.000 0.033 0.000 1.069 11 F CB 2.439 41.491 39.000 0.086 0.000 1.124 11 F HN 1.065 9.694 8.300 0.548 0.000 0.472 12 I N 8.563 129.120 120.570 -0.021 0.000 2.378 12 I HA 0.755 4.821 4.170 -0.529 -0.213 0.291 12 I C -1.500 174.406 176.117 -0.352 0.000 0.992 12 I CA -2.838 58.255 61.300 -0.346 0.000 1.154 12 I CB 3.471 41.288 38.000 -0.305 0.000 1.315 12 I HN 0.948 9.193 8.210 0.249 0.115 0.448 13 G N 5.860 114.300 108.800 -0.600 0.000 2.370 13 G HA2 0.567 4.465 3.960 -0.104 0.000 0.317 13 G HA3 0.567 4.171 3.960 -0.593 0.000 0.317 13 G C -1.727 173.108 174.900 -0.107 0.000 1.162 13 G CA -1.126 43.740 45.100 -0.389 0.000 0.922 13 G HN 0.768 8.584 8.290 -0.612 0.107 0.454 14 G N 3.318 112.153 108.800 0.057 0.000 1.960 14 G HA2 -0.095 3.955 3.960 0.150 0.000 0.066 14 G HA3 -0.095 4.060 3.960 0.325 0.000 0.066 14 G C -0.404 174.614 174.900 0.198 0.000 0.709 14 G CA 0.568 45.781 45.100 0.189 0.000 1.109 14 G HN -0.213 8.140 8.290 0.106 0.000 0.343 15 L N 0.849 122.117 121.223 0.076 0.000 5.036 15 L HA -0.504 3.581 4.340 -0.425 0.000 0.395 15 L C 0.180 177.025 176.870 -0.041 0.000 0.792 15 L CA 1.401 56.159 54.840 -0.137 0.000 2.205 15 L CB -1.659 40.409 42.059 0.016 0.000 1.065 15 L HN -0.074 8.216 8.230 0.099 0.000 0.632 16 N N -1.018 117.758 118.700 0.128 0.000 2.661 16 N HA -0.494 4.322 4.740 0.127 0.000 0.249 16 N C -0.652 174.906 175.510 0.081 0.000 1.142 16 N CA 1.277 54.411 53.050 0.140 0.000 0.727 16 N CB -0.400 38.243 38.487 0.259 0.000 1.099 16 N HN 0.289 8.635 8.380 0.157 0.128 0.558 17 R N -6.640 113.893 120.500 0.054 0.000 3.516 17 R HA -0.281 4.075 4.340 0.026 0.000 0.271 17 R C -0.794 175.518 176.300 0.021 0.000 1.098 17 R CA 1.480 57.602 56.100 0.035 0.000 0.732 17 R CB -2.612 27.714 30.300 0.044 0.000 1.152 17 R HN 0.246 8.486 8.270 0.055 0.063 0.455 18 E N -3.305 116.896 120.200 0.003 0.000 2.940 18 E HA 0.141 4.502 4.350 0.018 0.000 0.203 18 E C -0.203 176.369 176.600 -0.047 0.000 0.995 18 E CA 0.515 56.919 56.400 0.007 0.000 1.396 18 E CB 2.558 32.304 29.700 0.076 0.000 1.310 18 E HN 0.377 8.579 8.360 -0.017 0.148 0.613 19 T N 0.105 114.562 114.554 -0.161 0.000 2.910 19 T HA 0.292 4.583 4.350 -0.098 0.000 0.279 19 T C -1.804 172.815 174.700 -0.135 0.000 0.989 19 T CA -1.302 60.686 62.100 -0.187 0.000 0.968 19 T CB 1.315 69.992 68.868 -0.319 0.000 1.135 19 T HN 0.078 8.171 8.240 -0.245 0.000 0.562 20 N N -0.224 118.421 118.700 -0.091 0.000 3.316 20 N HA 0.159 4.870 4.740 -0.049 0.000 0.300 20 N C 0.409 175.900 175.510 -0.031 0.000 1.567 20 N CA -0.598 52.422 53.050 -0.051 0.000 0.821 20 N CB 1.869 40.334 38.487 -0.035 0.000 1.748 20 N HN -0.175 8.152 8.380 -0.088 0.000 0.603 21 E N 1.239 121.422 120.200 -0.029 0.000 2.208 21 E HA -0.415 3.911 4.350 -0.039 0.000 0.202 21 E C 1.480 178.068 176.600 -0.021 0.000 1.014 21 E CA 3.822 60.203 56.400 -0.032 0.000 0.819 21 E CB 0.058 29.734 29.700 -0.040 0.000 0.735 21 E HN 0.355 8.696 8.360 -0.031 0.000 0.469 22 K N -1.406 118.985 120.400 -0.014 0.000 1.987 22 K HA -0.325 3.993 4.320 -0.003 0.000 0.216 22 K C 2.301 178.910 176.600 0.015 0.000 1.051 22 K CA 3.121 59.406 56.287 -0.003 0.000 0.942 22 K CB -0.535 31.962 32.500 -0.004 0.000 0.722 22 K HN -0.061 8.143 8.250 -0.019 0.035 0.444 23 M N -0.731 118.876 119.600 0.013 0.000 2.149 23 M HA -0.306 4.200 4.480 0.043 0.000 0.261 23 M C 1.733 178.094 176.300 0.101 0.000 1.064 23 M CA 2.181 57.503 55.300 0.038 0.000 1.102 23 M CB -1.088 31.511 32.600 -0.003 0.000 1.369 23 M HN -0.462 7.743 8.290 -0.008 0.080 0.408 24 L N 0.794 122.078 121.223 0.102 0.000 1.955 24 L HA -0.525 4.089 4.340 0.457 0.000 0.213 24 L C 2.067 179.030 176.870 0.154 0.000 1.072 24 L CA 4.536 59.487 54.840 0.186 0.000 0.755 24 L CB -0.931 41.132 42.059 0.006 0.000 0.888 24 L HN 0.067 8.259 8.230 0.046 0.065 0.432 25 K N -2.255 118.154 120.400 0.015 0.000 2.103 25 K HA -0.477 3.822 4.320 -0.036 0.000 0.207 25 K C 2.193 178.844 176.600 0.085 0.000 1.048 25 K CA 3.131 59.424 56.287 0.009 0.000 0.930 25 K CB -0.349 32.138 32.500 -0.022 0.000 0.716 25 K HN -0.301 7.939 8.250 -0.015 0.000 0.444 26 A N -0.491 122.382 122.820 0.090 0.000 1.829 26 A HA -0.264 4.102 4.320 0.076 0.000 0.216 26 A C 2.219 179.881 177.584 0.129 0.000 1.207 26 A CA 3.035 55.127 52.037 0.091 0.000 0.622 26 A CB -0.765 18.274 19.000 0.065 0.000 0.846 26 A HN -0.180 7.941 8.150 0.071 0.072 0.447 27 V N -1.183 118.817 119.914 0.143 0.000 2.219 27 V HA -0.440 3.704 4.120 0.040 0.000 0.248 27 V C 3.051 179.251 176.094 0.176 0.000 1.053 27 V CA 3.927 66.285 62.300 0.097 0.000 1.009 27 V CB -0.736 31.099 31.823 0.021 0.000 0.636 27 V HN 0.203 8.371 8.190 0.142 0.107 0.445 28 F N -1.230 118.776 119.950 0.093 0.000 2.069 28 F HA -0.337 4.378 4.527 0.313 0.000 0.298 28 F C 2.367 178.324 175.800 0.262 0.000 1.113 28 F CA 3.831 61.957 58.000 0.211 0.000 1.214 28 F CB -0.930 38.111 39.000 0.068 0.000 0.978 28 F HN 0.060 8.758 8.300 0.663 0.000 0.474 29 G N -3.308 105.688 108.800 0.326 0.000 2.527 29 G HA2 -0.347 3.983 3.960 0.282 0.000 0.219 29 G HA3 -0.347 3.817 3.960 0.155 -0.111 0.219 29 G C 1.792 176.835 174.900 0.238 0.000 1.117 29 G CA 1.426 46.671 45.100 0.242 0.000 0.759 29 G HN -0.071 8.276 8.290 0.272 0.107 0.556 30 K N 0.932 121.458 120.400 0.209 0.000 2.127 30 K HA -0.299 4.100 4.320 0.133 0.000 0.208 30 K C 0.591 177.371 176.600 0.300 0.000 1.047 30 K CA 2.425 58.804 56.287 0.153 0.000 0.927 30 K CB 0.060 32.573 32.500 0.021 0.000 0.716 30 K HN -0.333 7.872 8.250 0.211 0.171 0.450 31 H N -4.396 114.756 119.070 0.137 0.000 2.750 31 H HA 0.266 4.868 4.556 0.077 0.000 0.252 31 H C -1.790 173.616 175.328 0.131 0.000 1.176 31 H CA -1.230 54.876 56.048 0.097 0.000 0.987 31 H CB 1.168 30.954 29.762 0.040 0.000 1.810 31 H HN -0.665 7.813 8.280 0.333 0.001 0.630 32 G N -2.240 106.775 108.800 0.358 0.000 2.600 32 G HA2 0.313 4.404 3.960 0.219 0.000 0.293 32 G HA3 0.313 4.597 3.960 0.540 0.000 0.293 32 G C -2.321 172.785 174.900 0.343 0.000 1.408 32 G CA -0.523 44.805 45.100 0.380 0.000 0.782 32 G HN -0.864 7.529 8.290 0.375 0.123 0.482 33 P HA 0.038 4.525 4.420 0.111 0.000 0.211 33 P C -1.140 176.187 177.300 0.044 0.000 1.188 33 P CA 0.877 64.067 63.100 0.149 0.000 0.904 33 P CB 0.599 32.376 31.700 0.129 0.000 0.765 34 I N -7.267 113.286 120.570 -0.028 0.000 6.772 34 I HA -0.309 3.750 4.170 -0.457 -0.164 0.126 34 I C -0.366 175.655 176.117 -0.160 0.000 1.830 34 I CA 0.482 61.610 61.300 -0.286 0.000 2.037 34 I CB -1.345 36.383 38.000 -0.455 0.000 3.542 34 I HN -0.416 7.868 8.210 0.124 0.000 0.169 35 S N 4.875 120.494 115.700 -0.135 0.000 2.502 35 S HA 0.069 4.501 4.470 -0.063 0.000 0.215 35 S C -0.163 174.375 174.600 -0.104 0.000 1.009 35 S CA 1.073 59.225 58.200 -0.081 0.000 0.908 35 S CB 1.619 64.801 63.200 -0.030 0.000 0.801 35 S HN 0.649 8.739 8.310 -0.178 0.113 0.505 36 E N -0.520 119.584 120.200 -0.160 0.000 2.366 36 E HA 0.252 4.530 4.350 -0.121 0.000 0.278 36 E C -2.265 174.203 176.600 -0.220 0.000 0.923 36 E CA -0.936 55.374 56.400 -0.150 0.000 0.761 36 E CB 4.080 33.716 29.700 -0.107 0.000 1.231 36 E HN -0.224 8.000 8.360 -0.227 0.000 0.443 37 V N 1.876 121.683 119.914 -0.179 0.000 2.525 37 V HA 0.361 4.302 4.120 -0.299 0.000 0.299 37 V C -1.614 174.404 176.094 -0.127 0.000 1.034 37 V CA -1.029 61.148 62.300 -0.204 0.000 0.863 37 V CB 1.234 32.946 31.823 -0.184 0.000 0.999 37 V HN 0.290 8.401 8.190 -0.132 0.000 0.423 38 L N 7.691 128.852 121.223 -0.104 0.000 2.431 38 L HA 0.457 4.766 4.340 -0.052 0.000 0.266 38 L C -2.278 174.576 176.870 -0.026 0.000 0.978 38 L CA -1.041 53.776 54.840 -0.038 0.000 0.822 38 L CB 4.450 46.528 42.059 0.032 0.000 1.310 38 L HN 0.914 9.056 8.230 -0.147 0.000 0.409 39 L N 1.410 122.605 121.223 -0.047 0.000 2.385 39 L HA 0.706 5.177 4.340 -0.072 -0.173 0.273 39 L C -1.268 175.526 176.870 -0.127 0.000 0.990 39 L CA -1.497 53.302 54.840 -0.068 0.000 0.821 39 L CB 2.662 44.697 42.059 -0.041 0.000 1.279 39 L HN -0.050 8.149 8.230 -0.053 0.000 0.412 40 I N 2.416 122.823 120.570 -0.272 0.000 2.392 40 I HA 0.233 4.235 4.170 -0.280 0.000 0.295 40 I C -0.524 175.460 176.117 -0.222 0.000 0.985 40 I CA -1.223 59.817 61.300 -0.434 0.000 1.221 40 I CB 0.583 37.828 38.000 -1.258 0.000 1.366 40 I HN 0.888 8.856 8.210 -0.306 0.059 0.467 41 K N 6.089 126.429 120.400 -0.100 0.000 1.720 41 K HA 0.235 4.588 4.320 0.055 0.000 0.280 41 K C -2.309 174.313 176.600 0.036 0.000 0.884 41 K CA -1.017 55.274 56.287 0.006 0.000 0.689 41 K CB 2.427 34.924 32.500 -0.005 0.000 2.795 41 K HN 0.431 8.608 8.250 -0.121 0.000 0.998 42 D N -2.379 118.040 120.400 0.031 0.000 2.734 42 D HA -0.034 4.627 4.640 0.035 0.000 0.224 42 D C -0.896 175.417 176.300 0.022 0.000 1.222 42 D CA -0.449 53.573 54.000 0.036 0.000 0.761 42 D CB 1.959 42.792 40.800 0.056 0.000 1.569 42 D HN -0.469 7.915 8.370 0.023 0.000 0.477 43 R N 0.936 121.446 120.500 0.017 0.000 4.018 43 R HA -0.410 3.935 4.340 0.008 0.000 0.353 43 R C -0.852 175.451 176.300 0.004 0.000 1.214 43 R CA 1.723 57.829 56.100 0.010 0.000 1.059 43 R CB -0.977 29.331 30.300 0.012 0.000 1.512 43 R HN 0.663 8.944 8.270 0.018 0.000 0.566 44 T N -2.910 111.644 114.554 0.001 0.000 6.157 44 T HA -0.250 4.095 4.350 -0.009 0.000 0.281 44 T C -0.679 174.021 174.700 -0.001 0.000 2.039 44 T CA 1.651 63.748 62.100 -0.005 0.000 3.312 44 T CB -0.226 68.637 68.868 -0.008 0.000 1.589 44 T HN 0.179 8.317 8.240 0.003 0.104 1.129 45 S N -2.868 112.836 115.700 0.005 0.000 4.701 45 S HA -0.162 4.315 4.470 0.011 0.000 0.036 45 S C -0.511 174.097 174.600 0.014 0.000 0.861 45 S CA 0.382 58.587 58.200 0.009 0.000 0.893 45 S CB 0.184 63.386 63.200 0.005 0.000 0.337 45 S HN 0.047 8.163 8.310 0.008 0.199 0.804 46 K N 2.180 122.591 120.400 0.019 0.000 2.113 46 K HA -0.248 4.084 4.320 0.020 0.000 0.208 46 K C -0.051 176.567 176.600 0.029 0.000 1.047 46 K CA 2.151 58.452 56.287 0.024 0.000 0.928 46 K CB 0.336 32.852 32.500 0.027 0.000 0.716 46 K HN 0.256 8.410 8.250 0.018 0.106 0.446 47 S N -3.690 112.031 115.700 0.034 0.000 3.722 47 S HA -0.360 4.131 4.470 0.035 0.000 0.776 47 S C -1.907 172.726 174.600 0.054 0.000 0.455 47 S CA 0.325 58.548 58.200 0.038 0.000 1.445 47 S CB -0.891 62.325 63.200 0.027 0.000 0.854 47 S HN -0.238 8.302 8.310 0.037 -0.208 1.094 48 R N 1.794 122.340 120.500 0.076 0.000 3.018 48 R HA 0.476 4.870 4.340 0.090 0.000 0.243 48 R C -2.426 173.941 176.300 0.111 0.000 1.315 48 R CA -1.952 54.213 56.100 0.109 0.000 1.039 48 R CB 3.094 33.486 30.300 0.153 0.000 1.315 48 R HN -0.631 7.739 8.270 0.072 -0.057 0.492 49 G N -1.251 107.642 108.800 0.156 0.000 2.760 49 G HA2 0.617 4.723 3.960 0.082 0.000 0.285 49 G HA3 0.617 4.632 3.960 0.093 0.000 0.285 49 G C -2.454 172.620 174.900 0.290 0.000 1.496 49 G CA -0.602 44.584 45.100 0.143 0.000 1.026 49 G HN 0.192 8.598 8.290 0.194 0.000 0.536 50 F N 1.696 121.688 119.950 0.071 0.000 2.569 50 F HA 0.508 5.089 4.527 0.091 0.000 0.312 50 F C -3.094 172.719 175.800 0.022 0.000 1.109 50 F CA -2.718 55.333 58.000 0.086 0.000 0.919 50 F CB 2.632 41.724 39.000 0.153 0.000 1.211 50 F HN -0.239 8.144 8.300 -0.002 -0.084 0.446 51 A N 1.991 124.866 122.820 0.092 0.000 2.305 51 A HA 0.764 5.247 4.320 -0.038 -0.186 0.322 51 A C -2.063 175.394 177.584 -0.211 0.000 1.187 51 A CA -2.291 49.747 52.037 0.002 0.000 0.825 51 A CB 2.435 21.550 19.000 0.192 0.000 1.164 51 A HN 0.714 9.008 8.150 0.241 0.000 0.498 52 F N 2.325 122.374 119.950 0.164 0.000 2.495 52 F HA 0.845 5.735 4.527 0.314 -0.175 0.327 52 F C -1.340 174.374 175.800 -0.143 0.000 1.103 52 F CA -1.344 56.729 58.000 0.121 0.000 0.949 52 F CB 4.003 43.018 39.000 0.024 0.000 1.142 52 F HN 0.733 8.965 8.300 0.080 0.116 0.457 53 I N 2.085 122.591 120.570 -0.106 0.000 2.582 53 I HA 0.470 4.530 4.170 -0.417 -0.140 0.292 53 I C -1.468 174.498 176.117 -0.252 0.000 1.066 53 I CA -1.479 59.492 61.300 -0.548 0.000 1.053 53 I CB 4.990 42.013 38.000 -1.629 0.000 1.241 53 I HN 0.942 9.287 8.210 0.225 0.000 0.421 54 T N 8.687 123.094 114.554 -0.245 0.000 2.795 54 T HA 0.685 5.287 4.350 0.089 -0.199 0.282 54 T C -0.611 173.982 174.700 -0.178 0.000 0.980 54 T CA -0.851 61.202 62.100 -0.079 0.000 1.012 54 T CB 1.000 69.850 68.868 -0.029 0.000 0.936 54 T HN 0.505 8.448 8.240 -0.303 0.115 0.457 55 F N 4.323 124.287 119.950 0.024 0.000 2.421 55 F HA 0.251 4.791 4.527 0.021 0.000 0.337 55 F C 0.381 176.201 175.800 0.033 0.000 1.105 55 F CA -1.042 56.979 58.000 0.036 0.000 1.049 55 F CB 1.468 40.512 39.000 0.073 0.000 1.139 55 F HN 0.712 9.244 8.300 0.386 0.000 0.479 56 E N 2.014 122.334 120.200 0.201 0.000 2.253 56 E HA -0.344 4.062 4.350 0.093 0.000 0.202 56 E C -0.322 176.355 176.600 0.129 0.000 1.014 56 E CA 2.542 59.020 56.400 0.129 0.000 0.823 56 E CB 0.069 29.827 29.700 0.097 0.000 0.736 56 E HN 0.611 9.078 8.360 0.178 0.000 0.478 57 N N -5.134 113.661 118.700 0.159 0.000 2.284 57 N HA 0.346 5.146 4.740 0.100 0.000 0.289 57 N C -1.870 173.697 175.510 0.095 0.000 1.179 57 N CA -2.339 50.774 53.050 0.106 0.000 0.774 57 N CB 1.612 40.136 38.487 0.060 0.000 1.548 57 N HN -0.856 7.698 8.380 0.226 -0.039 0.473 58 P HA -0.101 4.360 4.420 0.068 0.000 0.218 58 P C 0.535 177.816 177.300 -0.031 0.000 1.149 58 P CA 2.292 65.422 63.100 0.050 0.000 0.817 58 P CB 0.231 31.984 31.700 0.088 0.000 0.785 59 A N -0.644 122.161 122.820 -0.024 0.000 1.881 59 A HA -0.329 3.966 4.320 -0.042 0.000 0.219 59 A C 2.210 179.715 177.584 -0.132 0.000 1.215 59 A CA 3.431 55.436 52.037 -0.054 0.000 0.648 59 A CB -1.073 17.910 19.000 -0.028 0.000 0.832 59 A HN 0.337 8.481 8.150 0.006 0.010 0.455 60 D N -0.847 119.456 120.400 -0.163 0.000 2.149 60 D HA -0.338 4.185 4.640 -0.195 0.000 0.198 60 D C 2.201 177.972 176.300 -0.882 0.000 0.990 60 D CA 3.324 57.139 54.000 -0.309 0.000 0.839 60 D CB -0.696 40.053 40.800 -0.085 0.000 0.948 60 D HN -0.559 7.762 8.370 -0.082 0.000 0.460 61 A N 0.742 122.929 122.820 -1.055 0.000 1.865 61 A HA -0.441 2.618 4.320 -2.101 0.000 0.217 61 A C 1.618 178.954 177.584 -0.413 0.000 1.191 61 A CA 3.460 54.872 52.037 -1.042 0.000 0.623 61 A CB -0.697 18.159 19.000 -0.241 0.000 0.826 61 A HN -0.486 7.238 8.150 -0.540 0.103 0.444 62 K N -1.430 118.838 120.400 -0.219 0.000 2.032 62 K HA -0.432 3.852 4.320 -0.060 0.000 0.209 62 K C 2.185 178.735 176.600 -0.085 0.000 1.048 62 K CA 3.454 59.681 56.287 -0.099 0.000 0.927 62 K CB -0.134 32.335 32.500 -0.053 0.000 0.712 62 K HN -0.277 7.720 8.250 -0.232 0.114 0.441 63 N N -0.517 118.118 118.700 -0.108 0.000 2.013 63 N HA -0.373 4.391 4.740 0.038 0.000 0.195 63 N C 1.707 177.249 175.510 0.053 0.000 1.051 63 N CA 3.078 56.123 53.050 -0.009 0.000 0.851 63 N CB -0.504 37.958 38.487 -0.041 0.000 1.044 63 N HN 0.013 8.188 8.380 -0.164 0.107 0.422 64 A N -0.990 121.818 122.820 -0.020 0.000 1.940 64 A HA -0.333 4.049 4.320 0.104 0.000 0.219 64 A C 1.782 179.359 177.584 -0.011 0.000 1.176 64 A CA 2.981 55.052 52.037 0.058 0.000 0.631 64 A CB -0.647 18.492 19.000 0.233 0.000 0.814 64 A HN 0.209 8.237 8.150 -0.204 0.000 0.446 65 A N -0.793 122.002 122.820 -0.040 0.000 1.841 65 A HA -0.366 3.913 4.320 -0.069 0.000 0.216 65 A C 1.343 178.899 177.584 -0.047 0.000 1.199 65 A CA 2.723 54.733 52.037 -0.046 0.000 0.621 65 A CB -0.794 18.191 19.000 -0.024 0.000 0.835 65 A HN 0.015 8.012 8.150 -0.080 0.106 0.445 66 K N -1.862 118.523 120.400 -0.024 0.000 2.063 66 K HA -0.308 4.126 4.320 -0.020 -0.126 0.208 66 K C 1.719 178.302 176.600 -0.029 0.000 1.048 66 K CA 2.127 58.407 56.287 -0.013 0.000 0.928 66 K CB 0.274 32.782 32.500 0.013 0.000 0.713 66 K HN -0.260 7.876 8.250 -0.018 0.104 0.442 67 D N -1.403 118.970 120.400 -0.045 0.000 2.088 67 D HA -0.256 4.290 4.640 -0.158 0.000 0.191 67 D C 1.731 177.949 176.300 -0.137 0.000 0.992 67 D CA 2.662 56.568 54.000 -0.157 0.000 0.831 67 D CB 0.147 40.742 40.800 -0.343 0.000 0.973 67 D HN 0.011 8.382 8.370 0.001 0.000 0.447 68 M N -1.491 118.034 119.600 -0.126 0.000 2.113 68 M HA -0.132 4.273 4.480 -0.125 0.000 0.252 68 M C 0.761 176.993 176.300 -0.114 0.000 1.122 68 M CA 0.494 55.718 55.300 -0.127 0.000 1.119 68 M CB -0.461 32.050 32.600 -0.148 0.000 1.235 68 M HN -0.081 8.065 8.290 -0.107 0.079 0.432 69 N N -3.749 114.878 118.700 -0.121 0.000 2.702 69 N HA -0.384 4.283 4.740 -0.121 0.000 0.255 69 N C 0.056 175.510 175.510 -0.094 0.000 0.983 69 N CA 0.240 53.227 53.050 -0.104 0.000 0.768 69 N CB -1.497 36.945 38.487 -0.075 0.000 0.918 69 N HN 0.204 8.500 8.380 -0.141 0.000 0.540 70 G N -6.105 102.631 108.800 -0.106 0.000 2.181 70 G HA2 -0.414 3.654 3.960 -0.104 0.000 0.152 70 G HA3 -0.414 3.497 3.960 -0.081 0.000 0.152 70 G C -1.088 173.761 174.900 -0.084 0.000 1.026 70 G CA -0.426 44.619 45.100 -0.093 0.000 0.699 70 G HN -0.066 8.149 8.290 -0.126 0.000 0.497 71 K N -0.303 120.043 120.400 -0.089 0.000 2.362 71 K HA 0.210 4.489 4.320 -0.068 0.000 0.245 71 K C -1.698 174.855 176.600 -0.079 0.000 1.040 71 K CA -1.354 54.888 56.287 -0.077 0.000 0.961 71 K CB 1.849 34.303 32.500 -0.076 0.000 1.252 71 K HN -0.281 7.908 8.250 -0.102 0.000 0.503 72 S N -0.065 115.595 115.700 -0.066 0.000 2.603 72 S HA 0.458 4.963 4.470 -0.098 -0.093 0.274 72 S C -0.990 173.582 174.600 -0.047 0.000 1.168 72 S CA -0.858 57.295 58.200 -0.077 0.000 0.963 72 S CB 2.183 65.330 63.200 -0.088 0.000 1.078 72 S HN -0.022 8.255 8.310 -0.055 0.000 0.477 73 L N -1.071 120.135 121.223 -0.029 0.000 4.114 73 L HA 0.510 4.859 4.340 0.015 0.000 0.398 73 L C -1.201 175.740 176.870 0.119 0.000 1.159 73 L CA 0.788 55.649 54.840 0.035 0.000 1.399 73 L CB 0.952 43.034 42.059 0.038 0.000 1.605 73 L HN 0.746 8.929 8.230 -0.079 0.000 0.629 74 H N -1.778 117.282 119.070 -0.017 0.000 2.549 74 H HA 0.273 4.825 4.556 -0.005 0.000 0.253 74 H C 0.282 175.604 175.328 -0.009 0.000 1.170 74 H CA -1.283 54.760 56.048 -0.009 0.000 0.943 74 H CB 0.482 30.241 29.762 -0.005 0.000 1.849 74 H HN -0.666 7.582 8.280 -0.055 0.000 0.603 75 G N -1.470 107.323 108.800 -0.011 0.000 2.153 75 G HA2 -0.356 3.578 3.960 -0.043 0.000 0.252 75 G HA3 -0.356 3.594 3.960 -0.016 0.000 0.252 75 G C -1.375 173.437 174.900 -0.147 0.000 0.994 75 G CA 0.888 45.956 45.100 -0.053 0.000 0.698 75 G HN 0.218 8.506 8.290 -0.004 0.000 0.521 76 K N -2.628 117.592 120.400 -0.301 0.000 2.579 76 K HA 0.115 4.301 4.320 -0.223 0.000 0.284 76 K C -2.025 174.358 176.600 -0.362 0.000 0.990 76 K CA -1.761 54.306 56.287 -0.367 0.000 0.880 76 K CB 2.311 34.480 32.500 -0.552 0.000 1.488 76 K HN -0.615 7.490 8.250 -0.303 -0.037 0.425 77 A N -0.196 122.473 122.820 -0.251 0.000 2.351 77 A HA 0.426 4.788 4.320 -0.159 -0.138 0.257 77 A C -0.357 177.111 177.584 -0.194 0.000 1.087 77 A CA -0.259 51.665 52.037 -0.188 0.000 0.798 77 A CB 0.937 19.858 19.000 -0.131 0.000 1.033 77 A HN 0.161 8.183 8.150 -0.213 0.000 0.488 78 I N -6.062 114.430 120.570 -0.131 0.000 2.392 78 I HA 0.822 5.119 4.170 -0.078 -0.174 0.295 78 I C -1.082 174.938 176.117 -0.161 0.000 0.985 78 I CA -1.705 59.529 61.300 -0.111 0.000 1.221 78 I CB 2.218 40.165 38.000 -0.089 0.000 1.366 78 I HN 0.133 8.272 8.210 -0.118 0.000 0.467 79 K N 5.733 126.004 120.400 -0.215 0.000 2.185 79 K HA 0.377 4.578 4.320 -0.199 0.000 0.269 79 K C -2.369 174.015 176.600 -0.360 0.000 0.987 79 K CA -1.867 54.264 56.287 -0.260 0.000 0.865 79 K CB 2.247 34.585 32.500 -0.270 0.000 1.090 79 K HN 0.374 8.491 8.250 -0.222 0.000 0.450 80 V N 6.418 126.165 119.914 -0.280 0.000 2.407 80 V HA 0.795 4.915 4.120 -0.353 -0.211 0.291 80 V C -0.640 175.369 176.094 -0.142 0.000 1.018 80 V CA -1.368 60.774 62.300 -0.263 0.000 0.842 80 V CB 1.118 32.799 31.823 -0.236 0.000 0.996 80 V HN 0.503 8.569 8.190 -0.208 0.000 0.426 81 E N 6.969 127.125 120.200 -0.073 0.000 2.367 81 E HA 0.301 4.685 4.350 0.057 0.000 0.273 81 E C -2.150 174.585 176.600 0.226 0.000 0.903 81 E CA -1.976 54.478 56.400 0.089 0.000 0.764 81 E CB 4.603 34.390 29.700 0.144 0.000 1.252 81 E HN 0.467 8.757 8.360 -0.116 0.000 0.446 82 Q N 3.013 122.937 119.800 0.207 0.000 2.288 82 Q HA -0.055 4.445 4.340 0.266 0.000 0.258 82 Q C -0.551 175.620 176.000 0.285 0.000 0.957 82 Q CA -0.215 55.727 55.803 0.231 0.000 0.919 82 Q CB 0.497 29.323 28.738 0.147 0.000 1.185 82 Q HN 0.257 8.621 8.270 0.158 0.000 0.408 83 A N 8.925 131.957 122.820 0.353 0.000 2.445 83 A HA -0.068 4.534 4.320 0.469 0.000 0.242 83 A C -1.581 176.101 177.584 0.163 0.000 1.075 83 A CA 0.524 52.785 52.037 0.374 0.000 0.777 83 A CB 0.805 20.103 19.000 0.496 0.000 1.013 83 A HN 0.235 8.505 8.150 0.364 0.099 0.493 84 K N 1.166 121.627 120.400 0.102 0.000 2.435 84 K HA 0.132 4.457 4.320 0.008 0.000 0.251 84 K C 0.064 176.638 176.600 -0.044 0.000 0.954 84 K CA -1.480 54.822 56.287 0.025 0.000 0.820 84 K CB 2.679 35.213 32.500 0.056 0.000 1.292 84 K HN -0.052 8.283 8.250 0.141 0.000 0.436 85 K N 3.393 123.756 120.400 -0.061 0.000 2.527 85 K HA -0.030 4.213 4.320 -0.128 0.000 0.278 85 K C -0.271 176.293 176.600 -0.060 0.000 0.981 85 K CA -0.327 55.908 56.287 -0.086 0.000 1.009 85 K CB -0.422 32.028 32.500 -0.083 0.000 0.895 85 K HN 0.292 8.511 8.250 -0.051 0.000 0.493 86 P HA 0.031 4.441 4.420 -0.017 0.000 0.233 86 P C -1.059 176.247 177.300 0.010 0.000 1.167 86 P CA 0.490 63.573 63.100 -0.029 0.000 0.770 86 P CB 0.470 32.145 31.700 -0.041 0.000 0.837 87 S N -2.182 113.526 115.700 0.014 0.000 2.588 87 S HA 0.076 4.594 4.470 0.081 0.000 0.275 87 S C -1.350 173.301 174.600 0.084 0.000 1.130 87 S CA -0.656 57.579 58.200 0.059 0.000 0.855 87 S CB 1.732 64.960 63.200 0.047 0.000 1.116 87 S HN -0.750 7.490 8.310 -0.013 0.061 0.472 88 F N 2.717 122.661 119.950 -0.010 0.000 2.539 88 F HA -0.050 4.473 4.527 -0.006 0.000 0.340 88 F C -0.093 175.701 175.800 -0.009 0.000 1.185 88 F CA 1.609 59.605 58.000 -0.007 0.000 1.333 88 F CB 0.720 39.718 39.000 -0.004 0.000 1.152 88 F HN 0.056 8.521 8.300 0.274 0.000 0.602 89 Q N 4.439 123.623 119.800 -1.027 0.000 2.451 89 Q HA -0.009 4.103 4.340 -0.379 0.000 0.216 89 Q C -1.186 174.267 176.000 -0.911 0.000 0.746 89 Q CA 0.385 55.770 55.803 -0.698 0.000 0.940 89 Q CB 1.522 30.053 28.738 -0.346 0.000 1.311 89 Q HN 0.330 7.509 8.270 -1.818 0.000 0.481 90 S N -2.477 112.538 115.700 -1.141 0.000 3.369 90 S HA 0.149 4.405 4.470 -0.356 0.000 0.251 90 S C -1.150 173.276 174.600 -0.290 0.000 1.093 90 S CA 0.537 58.406 58.200 -0.552 0.000 0.952 90 S CB 1.934 64.988 63.200 -0.244 0.000 0.965 90 S HN -0.162 7.435 8.310 -1.188 0.000 0.436 91 G N 0.598 109.247 108.800 -0.253 0.000 2.693 91 G HA2 -0.155 3.898 3.960 0.156 0.000 0.290 91 G HA3 -0.155 3.901 3.960 0.160 0.000 0.290 91 G C -0.875 174.033 174.900 0.013 0.000 1.378 91 G CA -0.349 44.779 45.100 0.045 0.000 1.120 91 G HN -0.635 7.445 8.290 -0.350 0.000 0.609 92 G N 2.188 111.004 108.800 0.027 0.000 2.412 92 G HA2 -0.408 3.574 3.960 0.037 0.000 0.252 92 G HA3 -0.408 3.569 3.960 0.029 0.000 0.252 92 G C -1.483 173.413 174.900 -0.008 0.000 1.038 92 G CA 0.549 45.662 45.100 0.021 0.000 0.628 92 G HN 0.284 8.607 8.290 0.056 0.000 0.531 93 R N 0.314 120.789 120.500 -0.042 0.000 2.740 93 R HA 0.274 4.584 4.340 -0.051 0.000 0.273 93 R C 0.013 176.249 176.300 -0.107 0.000 0.998 93 R CA -1.296 54.769 56.100 -0.057 0.000 0.900 93 R CB 2.462 32.744 30.300 -0.031 0.000 1.223 93 R HN -0.547 7.563 8.270 -0.054 0.128 0.466 94 R N 3.288 123.724 120.500 -0.106 0.000 2.103 94 R HA -0.291 4.043 4.340 -0.163 -0.091 0.242 94 R C 0.276 176.513 176.300 -0.106 0.000 1.142 94 R CA 2.068 58.095 56.100 -0.122 0.000 0.960 94 R CB -0.114 30.126 30.300 -0.100 0.000 0.858 94 R HN 0.739 8.956 8.270 -0.089 0.000 0.439 95 R N -3.044 117.414 120.500 -0.070 0.000 2.629 95 R HA -0.313 4.011 4.340 -0.026 0.000 0.225 95 R C -2.084 174.190 176.300 -0.043 0.000 0.777 95 R CA -0.721 55.353 56.100 -0.044 0.000 0.528 95 R CB -2.201 28.078 30.300 -0.035 0.000 1.182 95 R HN 0.050 8.283 8.270 -0.061 0.000 0.520 96 P HA 0.031 4.424 4.420 -0.046 0.000 0.266 96 P C -1.414 175.873 177.300 -0.022 0.000 1.193 96 P CA -0.881 62.198 63.100 -0.035 0.000 0.770 96 P CB 0.083 31.765 31.700 -0.029 0.000 0.836 97 P HA -0.006 4.408 4.420 -0.010 0.000 0.274 97 P C -0.915 176.380 177.300 -0.008 0.000 1.246 97 P CA -0.527 62.566 63.100 -0.012 0.000 0.795 97 P CB 0.534 32.228 31.700 -0.011 0.000 1.006 98 A N 1.900 124.717 122.820 -0.004 0.000 2.445 98 A HA -0.039 4.280 4.320 -0.002 0.000 0.242 98 A C -0.669 176.914 177.584 -0.003 0.000 1.075 98 A CA 0.664 52.700 52.037 -0.002 0.000 0.777 98 A CB -0.246 18.753 19.000 -0.001 0.000 1.013 98 A HN 0.033 8.181 8.150 -0.004 0.000 0.493 99 S N 0.448 116.146 115.700 -0.002 0.000 2.615 99 S HA 0.495 4.964 4.470 -0.002 0.000 0.269 99 S C -0.535 174.064 174.600 -0.002 0.000 1.161 99 S CA -0.591 57.608 58.200 -0.002 0.000 0.817 99 S CB 1.768 64.965 63.200 -0.004 0.000 1.131 99 S HN 0.436 8.745 8.310 -0.002 0.000 0.467 100 S N -0.627 115.072 115.700 -0.002 0.000 4.257 100 S HA 0.147 4.616 4.470 -0.001 0.000 0.208 100 S C -0.427 174.172 174.600 -0.002 0.000 1.152 100 S CA 0.049 58.248 58.200 -0.002 0.000 1.110 100 S CB 0.528 63.727 63.200 -0.001 0.000 1.434 100 S HN 0.320 8.629 8.310 -0.002 0.000 0.509 101 R N 1.095 121.594 120.500 -0.002 0.000 2.559 101 R HA 0.254 4.593 4.340 -0.002 0.000 0.448 101 R C -1.208 175.091 176.300 -0.002 0.000 0.953 101 R CA -0.602 55.497 56.100 -0.002 0.000 1.086 101 R CB -0.439 29.860 30.300 -0.002 0.000 1.491 101 R HN -0.188 8.081 8.270 -0.002 0.000 0.597 102 N N 0.739 119.438 118.700 -0.002 0.000 2.273 102 N HA -0.220 4.520 4.740 -0.001 0.000 0.227 102 N C -0.187 175.322 175.510 -0.002 0.000 1.292 102 N CA 0.122 53.171 53.050 -0.002 0.000 0.875 102 N CB 1.093 39.579 38.487 -0.002 0.000 1.105 102 N HN -0.430 7.948 8.380 -0.002 0.000 0.434 103 R N 2.003 122.502 120.500 -0.002 0.000 2.537 103 R HA -0.126 4.213 4.340 -0.002 0.000 0.281 103 R C 0.177 176.475 176.300 -0.002 0.000 0.988 103 R CA 0.611 56.710 56.100 -0.002 0.000 1.077 103 R CB -0.222 30.077 30.300 -0.001 0.000 0.932 103 R HN 0.220 8.490 8.270 -0.001 0.000 0.409 104 S N 5.622 121.320 115.700 -0.003 0.000 2.573 104 S HA 0.085 4.553 4.470 -0.004 0.000 0.277 104 S C -0.362 174.236 174.600 -0.003 0.000 1.346 104 S CA -0.840 57.358 58.200 -0.003 0.000 1.034 104 S CB 0.204 63.402 63.200 -0.003 0.000 0.879 104 S HN 0.151 8.459 8.310 -0.002 0.000 0.528 105 P HA 0.122 4.540 4.420 -0.003 0.000 0.237 105 P C -1.498 175.800 177.300 -0.003 0.000 1.723 105 P CA -0.045 63.053 63.100 -0.003 0.000 0.882 105 P CB -1.727 29.971 31.700 -0.004 0.000 1.810 106 S N -1.356 114.342 115.700 -0.003 0.000 2.579 106 S HA 0.297 4.766 4.470 -0.002 0.000 0.272 106 S C -1.453 173.146 174.600 -0.002 0.000 1.141 106 S CA -0.480 57.718 58.200 -0.002 0.000 0.843 106 S CB 1.068 64.266 63.200 -0.003 0.000 1.122 106 S HN 0.012 8.225 8.310 -0.002 0.095 0.468 107 G N 1.766 110.565 108.800 -0.002 0.000 2.322 107 G HA2 0.114 4.073 3.960 -0.001 0.000 0.295 107 G HA3 0.114 4.073 3.960 -0.001 0.000 0.295 107 G C -1.696 173.203 174.900 -0.001 0.000 1.369 107 G CA -0.388 44.711 45.100 -0.001 0.000 0.821 107 G HN 0.361 8.650 8.290 -0.002 0.000 0.536 108 S N 0.000 115.699 115.700 -0.001 0.000 2.498 108 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 108 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 108 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 108 S HN 0.000 8.309 8.310 -0.001 0.000 0.517