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 1fsh_1_A DATA FIRST_RESID 12 DATA SEQUENCE EAPLTVKSDM SAIVRVMQLP DSGLEIRDRM WLKITIANAV IGADVVDWLY DATA SEQUENCE THVEGFKERR EARKYASSML KHGFLRHTVN KITFSEQCYY VFGD 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 12 E HA 0.000 4.209 4.350 -0.234 0.000 0.291 12 E C 0.000 176.478 176.600 -0.204 0.000 1.382 12 E CA 0.000 56.282 56.400 -0.196 0.000 0.976 12 E CB 0.000 29.595 29.700 -0.175 0.000 0.812 13 A N 3.495 126.155 122.820 -0.267 0.000 2.532 13 A HA -0.031 4.120 4.320 -0.281 0.000 0.248 13 A C -0.711 176.808 177.584 -0.109 0.000 1.118 13 A CA -0.098 51.800 52.037 -0.231 0.000 0.805 13 A CB -0.985 17.886 19.000 -0.216 0.000 1.068 13 A HN -0.069 7.892 8.150 -0.316 0.000 0.518 14 P HA -0.057 4.346 4.420 -0.029 0.000 0.242 14 P C -1.912 175.388 177.300 0.000 0.000 1.197 14 P CA 0.808 63.904 63.100 -0.007 0.000 0.765 14 P CB 0.076 31.797 31.700 0.035 0.000 0.936 15 L N -7.830 113.388 121.223 -0.007 0.000 2.260 15 L HA 0.431 4.771 4.340 -0.001 0.000 0.265 15 L C 0.390 177.203 176.870 -0.095 0.000 1.015 15 L CA -1.952 52.883 54.840 -0.008 0.000 0.826 15 L CB 2.617 44.724 42.059 0.080 0.000 1.373 15 L HN -0.816 7.292 8.230 -0.025 0.107 0.450 16 T N -2.740 111.729 114.554 -0.142 0.000 3.434 16 T HA 0.176 4.644 4.350 -0.279 -0.286 0.279 16 T C -0.191 174.230 174.700 -0.465 0.000 0.955 16 T CA 0.421 62.365 62.100 -0.260 0.000 1.048 16 T CB 2.323 71.076 68.868 -0.190 0.000 1.186 16 T HN 0.311 8.490 8.240 -0.102 0.000 0.485 17 V N -1.499 118.184 119.914 -0.385 0.000 3.580 17 V HA -0.129 3.575 4.120 -0.694 0.000 0.281 17 V C -1.948 173.829 176.094 -0.529 0.000 1.855 17 V CA 2.011 63.981 62.300 -0.551 0.000 1.091 17 V CB 0.297 31.841 31.823 -0.466 0.000 0.949 17 V HN 0.023 8.074 8.190 -0.232 0.000 0.331 18 K N -0.687 119.606 120.400 -0.178 0.000 2.446 18 K HA 0.130 4.487 4.320 0.061 0.000 0.203 18 K C -0.995 175.647 176.600 0.070 0.000 1.027 18 K CA -0.475 55.809 56.287 -0.005 0.000 1.166 18 K CB -0.142 32.365 32.500 0.012 0.000 0.869 18 K HN 0.107 8.263 8.250 -0.158 0.000 0.504 19 S N 0.455 116.196 115.700 0.069 0.000 2.572 19 S HA -0.128 4.382 4.470 0.066 0.000 0.279 19 S C -0.593 174.107 174.600 0.166 0.000 1.341 19 S CA -0.838 57.426 58.200 0.107 0.000 1.043 19 S CB 0.889 64.152 63.200 0.105 0.000 0.887 19 S HN -0.536 7.679 8.310 -0.012 0.088 0.516 20 D N 4.474 124.927 120.400 0.087 0.000 2.819 20 D HA -0.243 4.438 4.640 0.069 0.000 0.236 20 D C 1.465 177.752 176.300 -0.021 0.000 1.181 20 D CA 1.879 55.901 54.000 0.036 0.000 0.855 20 D CB 0.604 41.392 40.800 -0.020 0.000 1.146 20 D HN 0.200 8.606 8.370 0.060 0.000 0.540 21 M N 5.853 125.456 119.600 0.004 0.000 2.103 21 M HA -0.480 4.019 4.480 0.033 0.000 0.255 21 M C 2.257 178.089 176.300 -0.780 0.000 1.074 21 M CA 4.372 59.600 55.300 -0.119 0.000 1.090 21 M CB -0.001 32.769 32.600 0.284 0.000 1.325 21 M HN 0.396 8.750 8.290 0.106 0.000 0.403 22 S N -2.326 112.643 115.700 -1.219 0.000 2.400 22 S HA -0.337 2.804 4.470 -2.215 0.000 0.232 22 S C 1.494 175.744 174.600 -0.583 0.000 1.025 22 S CA 3.085 60.480 58.200 -1.340 0.000 0.993 22 S CB -0.746 61.998 63.200 -0.759 0.000 0.808 22 S HN 0.269 8.119 8.310 -0.774 -0.004 0.478 23 A N 1.511 124.139 122.820 -0.320 0.000 1.968 23 A HA -0.170 4.064 4.320 -0.143 0.000 0.217 23 A C 2.272 179.809 177.584 -0.079 0.000 1.169 23 A CA 2.830 54.781 52.037 -0.144 0.000 0.638 23 A CB -0.862 18.106 19.000 -0.053 0.000 0.812 23 A HN 0.126 7.957 8.150 -0.289 0.146 0.446 24 I N -0.134 120.404 120.570 -0.053 0.000 2.133 24 I HA -0.404 3.902 4.170 0.226 0.000 0.238 24 I C 1.710 177.805 176.117 -0.037 0.000 1.074 24 I CA 2.193 63.551 61.300 0.096 0.000 1.342 24 I CB -1.155 36.977 38.000 0.220 0.000 1.053 24 I HN 0.142 8.160 8.210 -0.113 0.124 0.404 25 V N 0.144 119.951 119.914 -0.178 0.000 2.324 25 V HA -0.624 3.408 4.120 -0.147 0.000 0.250 25 V C 1.774 177.723 176.094 -0.243 0.000 1.060 25 V CA 4.798 66.982 62.300 -0.193 0.000 1.042 25 V CB -0.127 31.583 31.823 -0.188 0.000 0.650 25 V HN 0.022 8.043 8.190 -0.282 0.000 0.450 26 R N -1.162 119.196 120.500 -0.238 0.000 2.083 26 R HA -0.365 3.835 4.340 -0.232 0.000 0.237 26 R C 2.233 178.412 176.300 -0.203 0.000 1.137 26 R CA 3.025 58.998 56.100 -0.211 0.000 0.951 26 R CB -0.564 29.635 30.300 -0.168 0.000 0.851 26 R HN -0.517 7.588 8.270 -0.268 0.004 0.434 27 V N 0.310 120.140 119.914 -0.140 0.000 2.219 27 V HA -0.651 3.460 4.120 -0.015 0.000 0.248 27 V C 2.020 177.851 176.094 -0.439 0.000 1.053 27 V CA 4.309 66.560 62.300 -0.081 0.000 1.009 27 V CB -0.231 31.745 31.823 0.254 0.000 0.636 27 V HN -0.161 7.896 8.190 -0.092 0.078 0.445 28 M N -3.127 115.905 119.600 -0.946 0.000 2.116 28 M HA -0.598 2.366 4.480 -2.527 0.000 0.255 28 M C 2.440 178.296 176.300 -0.741 0.000 1.075 28 M CA 3.794 58.230 55.300 -1.441 0.000 1.087 28 M CB -0.790 31.146 32.600 -1.107 0.000 1.340 28 M HN -0.462 7.406 8.290 -0.704 0.000 0.402 29 Q N -1.845 117.659 119.800 -0.493 0.000 2.050 29 Q HA -0.236 3.858 4.340 -0.410 0.000 0.202 29 Q C 1.224 177.045 176.000 -0.299 0.000 0.980 29 Q CA 1.602 57.164 55.803 -0.401 0.000 0.840 29 Q CB 0.345 28.832 28.738 -0.418 0.000 0.898 29 Q HN -0.625 7.283 8.270 -0.453 0.091 0.424 30 L N -0.588 120.491 121.223 -0.240 0.000 2.667 30 L HA -0.220 4.050 4.340 -0.116 0.000 0.296 30 L C -0.795 176.008 176.870 -0.111 0.000 1.252 30 L CA 0.177 54.937 54.840 -0.134 0.000 0.891 30 L CB -0.571 41.451 42.059 -0.062 0.000 1.141 30 L HN -0.469 7.521 8.230 -0.255 0.087 0.501 31 P HA -0.052 4.337 4.420 -0.052 0.000 0.242 31 P C -1.343 175.963 177.300 0.010 0.000 1.197 31 P CA 0.685 63.763 63.100 -0.036 0.000 0.765 31 P CB 0.197 31.881 31.700 -0.027 0.000 0.936 32 D N -2.700 117.721 120.400 0.035 0.000 2.819 32 D HA 0.210 4.910 4.640 0.099 0.000 0.326 32 D C -0.724 175.690 176.300 0.190 0.000 1.408 32 D CA 0.148 54.206 54.000 0.097 0.000 0.811 32 D CB 0.343 41.191 40.800 0.079 0.000 1.148 32 D HN -0.169 8.106 8.370 0.013 0.103 0.457 33 S N -0.715 115.091 115.700 0.177 0.000 2.517 33 S HA 0.249 4.969 4.470 0.417 0.000 0.228 33 S C 0.786 175.681 174.600 0.490 0.000 1.060 33 S CA 0.823 59.194 58.200 0.284 0.000 0.937 33 S CB 1.792 65.001 63.200 0.014 0.000 0.840 33 S HN -0.382 7.973 8.310 0.075 0.000 0.546 34 G N -0.648 108.440 108.800 0.480 0.000 3.345 34 G HA2 -0.140 4.040 3.960 0.367 0.000 0.199 34 G HA3 -0.140 4.279 3.960 0.765 0.000 0.199 34 G C -0.958 174.193 174.900 0.418 0.000 1.057 34 G CA 0.139 45.582 45.100 0.573 0.000 0.865 34 G HN -0.644 7.893 8.290 0.196 -0.129 0.449 35 L N 1.593 122.873 121.223 0.095 0.000 2.084 35 L HA -0.016 4.411 4.340 0.146 0.000 0.202 35 L C -0.607 176.177 176.870 -0.143 0.000 1.074 35 L CA 0.691 55.447 54.840 -0.140 0.000 0.757 35 L CB 0.960 42.593 42.059 -0.710 0.000 0.918 35 L HN -0.438 7.602 8.230 -0.318 0.000 0.444 36 E N -4.551 115.498 120.200 -0.252 0.000 7.387 36 E HA -0.335 3.902 4.350 -0.188 0.000 0.318 36 E C -1.514 175.011 176.600 -0.126 0.000 0.824 36 E CA 1.073 57.380 56.400 -0.156 0.000 1.347 36 E CB -0.733 28.935 29.700 -0.054 0.000 0.927 36 E HN -0.581 7.518 8.360 -0.434 0.000 0.269 37 I N 3.935 124.419 120.570 -0.143 0.000 2.337 37 I HA 0.147 4.319 4.170 0.003 0.000 0.285 37 I C -0.032 176.103 176.117 0.030 0.000 1.041 37 I CA -1.272 60.002 61.300 -0.042 0.000 1.199 37 I CB -1.008 36.955 38.000 -0.062 0.000 1.370 37 I HN 0.223 8.311 8.210 -0.204 0.000 0.470 38 R N 4.032 124.575 120.500 0.072 0.000 1.699 38 R HA -0.018 4.422 4.340 0.167 0.000 0.038 38 R C -2.529 173.810 176.300 0.066 0.000 0.814 38 R CA 0.931 57.087 56.100 0.092 0.000 3.302 38 R CB 2.199 32.526 30.300 0.044 0.000 0.898 38 R HN 0.438 8.741 8.270 0.055 0.000 0.560 39 D N -2.252 118.174 120.400 0.042 0.000 2.964 39 D HA 0.533 5.399 4.640 0.034 -0.205 0.234 39 D C -0.812 175.506 176.300 0.030 0.000 1.223 39 D CA -0.630 53.389 54.000 0.033 0.000 0.889 39 D CB 2.979 43.794 40.800 0.026 0.000 1.609 39 D HN -0.383 8.006 8.370 0.031 0.000 0.523 40 R N 1.188 121.705 120.500 0.028 0.000 2.870 40 R HA 0.316 4.678 4.340 0.037 0.000 0.262 40 R C -2.300 174.024 176.300 0.040 0.000 1.112 40 R CA -1.820 54.300 56.100 0.033 0.000 0.976 40 R CB 4.815 35.131 30.300 0.026 0.000 1.261 40 R HN 0.269 8.553 8.270 0.023 0.000 0.453 41 M N -1.080 118.562 119.600 0.070 0.000 2.464 41 M HA 0.612 5.284 4.480 0.060 -0.156 0.308 41 M C -1.500 174.931 176.300 0.220 0.000 1.127 41 M CA -0.679 54.677 55.300 0.094 0.000 0.913 41 M CB 4.187 36.831 32.600 0.073 0.000 1.689 41 M HN 0.173 8.509 8.290 0.077 0.000 0.445 42 W N 3.687 124.926 121.300 -0.103 0.000 3.818 42 W HA 0.182 4.804 4.660 -0.064 0.000 0.283 42 W C -1.243 175.209 176.519 -0.112 0.000 1.265 42 W CA 0.326 57.605 57.345 -0.110 0.000 1.226 42 W CB 2.868 32.220 29.460 -0.179 0.000 1.281 42 W HN 0.423 8.662 8.180 0.099 0.000 0.539 43 L N 5.005 125.724 121.223 -0.839 0.000 4.696 43 L HA -0.496 3.344 4.340 -0.832 0.000 0.425 43 L C -0.746 175.922 176.870 -0.337 0.000 1.115 43 L CA 1.917 56.325 54.840 -0.720 0.000 0.996 43 L CB -0.728 40.941 42.059 -0.649 0.000 2.077 43 L HN 0.241 7.812 8.230 -1.099 0.000 0.792 44 K N -9.509 110.763 120.400 -0.215 0.000 3.434 44 K HA -0.376 3.897 4.320 -0.079 0.000 0.303 44 K C -1.350 175.198 176.600 -0.087 0.000 1.351 44 K CA 1.076 57.292 56.287 -0.118 0.000 0.900 44 K CB -1.859 30.568 32.500 -0.122 0.000 1.385 44 K HN -0.003 8.070 8.250 -0.192 0.062 0.477 45 I N -2.831 117.685 120.570 -0.089 0.000 3.237 45 I HA 0.296 4.434 4.170 -0.053 0.000 0.308 45 I C -1.223 174.875 176.117 -0.032 0.000 1.093 45 I CA -2.723 58.539 61.300 -0.064 0.000 1.001 45 I CB 1.476 39.423 38.000 -0.088 0.000 1.245 45 I HN -0.203 7.769 8.210 -0.109 0.173 0.485 46 T N 2.693 117.230 114.554 -0.027 0.000 2.824 46 T HA 0.441 4.939 4.350 0.000 -0.148 0.282 46 T C -0.729 173.959 174.700 -0.020 0.000 0.993 46 T CA -0.601 61.492 62.100 -0.012 0.000 0.967 46 T CB 1.292 70.158 68.868 -0.004 0.000 0.960 46 T HN -0.039 8.181 8.240 -0.034 0.000 0.441 47 I N 5.164 125.725 120.570 -0.016 0.000 2.797 47 I HA 0.303 4.460 4.170 -0.022 0.000 0.307 47 I C -1.281 174.839 176.117 0.006 0.000 1.033 47 I CA -1.838 59.450 61.300 -0.020 0.000 1.071 47 I CB 3.369 41.338 38.000 -0.052 0.000 1.255 47 I HN 0.478 8.686 8.210 -0.004 0.000 0.445 48 A N 3.460 126.289 122.820 0.014 0.000 3.181 48 A HA 0.297 4.817 4.320 0.031 -0.181 0.293 48 A C -1.161 176.454 177.584 0.050 0.000 1.346 48 A CA -0.819 51.236 52.037 0.030 0.000 1.018 48 A CB -0.851 18.166 19.000 0.028 0.000 1.093 48 A HN 0.323 8.478 8.150 0.009 0.000 0.629 49 N N -3.921 114.812 118.700 0.056 0.000 5.784 49 N HA -0.101 4.685 4.740 0.126 0.029 0.134 49 N C -2.239 173.317 175.510 0.077 0.000 1.172 49 N CA 0.514 53.617 53.050 0.088 0.000 1.090 49 N CB -1.310 37.222 38.487 0.075 0.000 1.558 49 N HN -0.828 7.498 8.380 0.039 0.078 1.062 50 A N 0.178 123.045 122.820 0.078 0.000 2.612 50 A HA 0.619 5.158 4.320 0.086 -0.167 0.293 50 A C -2.218 175.394 177.584 0.046 0.000 1.075 50 A CA -1.034 51.038 52.037 0.058 0.000 0.680 50 A CB 3.347 22.352 19.000 0.009 0.000 1.279 50 A HN -0.443 7.756 8.150 0.082 0.000 0.411 51 V N -5.353 114.571 119.914 0.017 0.000 5.262 51 V HA 0.135 4.245 4.120 -0.018 0.000 0.129 51 V C -1.104 174.963 176.094 -0.046 0.000 1.270 51 V CA 0.256 62.556 62.300 0.000 0.000 0.730 51 V CB 1.363 33.212 31.823 0.043 0.000 0.846 51 V HN -0.002 8.189 8.190 0.001 0.000 0.667 52 I N 0.150 120.714 120.570 -0.010 0.000 9.119 52 I HA -0.497 3.696 4.170 0.039 0.000 0.126 52 I C 0.252 176.336 176.117 -0.054 0.000 1.830 52 I CA 0.779 62.022 61.300 -0.095 0.000 2.091 52 I CB 0.271 38.040 38.000 -0.385 0.000 3.893 52 I HN -0.788 7.466 8.210 0.074 0.000 0.185 53 G N 0.708 109.381 108.800 -0.212 0.000 2.450 53 G HA2 -0.398 3.818 3.960 0.427 0.000 0.220 53 G HA3 -0.398 3.207 3.960 -0.714 -0.074 0.220 53 G C 0.752 175.640 174.900 -0.021 0.000 1.130 53 G CA 2.356 47.419 45.100 -0.061 0.000 0.760 53 G HN 0.551 8.564 8.290 -0.461 0.000 0.557 54 A N 1.906 124.622 122.820 -0.173 0.000 1.849 54 A HA -0.346 3.931 4.320 -0.071 0.000 0.217 54 A C 1.716 179.303 177.584 0.004 0.000 1.202 54 A CA 3.095 55.069 52.037 -0.106 0.000 0.629 54 A CB -0.412 18.463 19.000 -0.209 0.000 0.834 54 A HN -0.043 7.898 8.150 -0.317 0.019 0.447 55 D N -1.487 118.910 120.400 -0.006 0.000 2.097 55 D HA -0.205 4.487 4.640 0.087 0.000 0.197 55 D C 2.439 178.833 176.300 0.156 0.000 0.984 55 D CA 2.954 56.994 54.000 0.067 0.000 0.826 55 D CB -0.114 40.700 40.800 0.024 0.000 0.973 55 D HN -0.560 7.766 8.370 -0.073 0.000 0.460 56 V N -0.176 119.825 119.914 0.145 0.000 2.370 56 V HA -0.486 3.724 4.120 0.150 0.000 0.252 56 V C 2.354 178.651 176.094 0.339 0.000 1.068 56 V CA 4.398 66.825 62.300 0.212 0.000 1.061 56 V CB -0.478 31.481 31.823 0.228 0.000 0.656 56 V HN 0.031 8.280 8.190 0.099 0.000 0.455 57 V N 1.524 121.611 119.914 0.287 0.000 2.239 57 V HA -0.590 3.740 4.120 0.350 0.000 0.242 57 V C 1.556 177.865 176.094 0.359 0.000 1.038 57 V CA 4.847 67.330 62.300 0.305 0.000 1.002 57 V CB -0.149 31.795 31.823 0.202 0.000 0.641 57 V HN 0.237 8.349 8.190 0.218 0.209 0.449 58 D N -0.997 119.574 120.400 0.284 0.000 2.244 58 D HA -0.369 4.460 4.640 0.315 0.000 0.197 58 D C 1.668 178.189 176.300 0.369 0.000 1.006 58 D CA 3.402 57.584 54.000 0.303 0.000 0.888 58 D CB -0.661 40.272 40.800 0.221 0.000 0.912 58 D HN -0.414 8.083 8.370 0.211 0.000 0.452 59 W N 0.001 121.416 121.300 0.191 0.000 2.423 59 W HA -0.433 4.320 4.660 0.154 0.000 0.321 59 W C 1.548 178.211 176.519 0.240 0.000 1.180 59 W CA 4.850 62.297 57.345 0.170 0.000 1.322 59 W CB 0.168 29.683 29.460 0.093 0.000 1.174 59 W HN -0.225 8.128 8.180 0.496 0.124 0.470 60 L N -1.876 119.672 121.223 0.541 0.000 2.030 60 L HA -0.678 3.823 4.340 0.268 0.000 0.222 60 L C 2.603 179.637 176.870 0.275 0.000 1.082 60 L CA 3.547 58.652 54.840 0.442 0.000 0.785 60 L CB -0.636 41.883 42.059 0.767 0.000 0.895 60 L HN -0.346 8.337 8.230 0.755 0.000 0.439 61 Y N -1.233 119.226 120.300 0.266 0.000 2.224 61 Y HA -0.302 4.370 4.550 0.134 -0.041 0.289 61 Y C 1.699 177.609 175.900 0.017 0.000 1.146 61 Y CA 3.145 61.340 58.100 0.159 0.000 1.182 61 Y CB -0.188 38.394 38.460 0.203 0.000 0.983 61 Y HN -0.058 8.580 8.280 0.581 -0.009 0.524 62 T N -1.368 113.143 114.554 -0.073 0.000 2.623 62 T HA -0.474 3.675 4.350 -0.334 0.000 0.254 62 T C 1.101 175.616 174.700 -0.309 0.000 1.075 62 T CA 3.873 65.846 62.100 -0.213 0.000 1.177 62 T CB 0.225 69.067 68.868 -0.043 0.000 0.869 62 T HN -0.831 7.295 8.240 0.147 0.203 0.403 63 H N 1.062 119.766 119.070 -0.610 0.000 2.255 63 H HA -0.362 3.856 4.556 -0.563 0.000 0.290 63 H C 1.072 176.098 175.328 -0.503 0.000 1.087 63 H CA 3.182 58.779 56.048 -0.752 0.000 1.213 63 H CB 0.617 29.396 29.762 -1.639 0.000 1.349 63 H HN 0.135 8.020 8.280 -0.498 0.096 0.487 64 V N -7.871 111.833 119.914 -0.350 0.000 3.624 64 V HA 0.268 4.205 4.120 -0.305 0.000 0.297 64 V C -2.204 173.720 176.094 -0.284 0.000 1.319 64 V CA -2.583 59.542 62.300 -0.292 0.000 0.990 64 V CB 2.944 34.630 31.823 -0.228 0.000 1.247 64 V HN -0.366 7.620 8.190 -0.340 0.000 0.476 65 E N -5.093 114.910 120.200 -0.329 0.000 2.429 65 E HA 0.028 4.129 4.350 -0.415 0.000 0.277 65 E C -1.459 174.811 176.600 -0.549 0.000 1.130 65 E CA -0.512 55.652 56.400 -0.394 0.000 0.875 65 E CB 1.966 31.516 29.700 -0.250 0.000 1.443 65 E HN -0.523 7.784 8.360 -0.319 -0.138 0.444 66 G N -3.343 105.108 108.800 -0.582 0.000 3.468 66 G HA2 -0.150 3.650 3.960 -0.268 0.000 0.219 66 G HA3 -0.150 3.621 3.960 -0.556 -0.144 0.219 66 G C -1.228 173.476 174.900 -0.325 0.000 0.968 66 G CA 0.187 45.006 45.100 -0.470 0.000 0.851 66 G HN 0.315 8.341 8.290 -0.439 0.000 0.524 67 F N -0.877 119.085 119.950 0.020 0.000 2.418 67 F HA 0.129 4.863 4.527 0.005 -0.204 0.341 67 F C 1.123 176.948 175.800 0.043 0.000 1.120 67 F CA -2.093 55.925 58.000 0.030 0.000 1.232 67 F CB -0.207 38.830 39.000 0.061 0.000 1.175 67 F HN -0.487 7.186 8.300 -1.045 0.000 0.569 68 K N 0.790 121.318 120.400 0.213 0.000 1.978 68 K HA -0.279 4.097 4.320 0.093 0.000 0.214 68 K C 0.453 177.122 176.600 0.115 0.000 1.049 68 K CA 2.493 58.854 56.287 0.123 0.000 0.939 68 K CB 0.317 32.872 32.500 0.091 0.000 0.721 68 K HN 0.292 8.949 8.250 0.229 -0.270 0.441 69 E N -5.553 114.710 120.200 0.106 0.000 2.310 69 E HA 0.151 4.518 4.350 0.028 0.000 0.243 69 E C -0.566 176.041 176.600 0.012 0.000 1.027 69 E CA -0.939 55.486 56.400 0.042 0.000 0.887 69 E CB 1.304 31.015 29.700 0.018 0.000 1.828 69 E HN -0.602 7.830 8.360 0.119 0.000 0.456 70 R N 0.617 121.084 120.500 -0.055 0.000 2.211 70 R HA -0.211 4.070 4.340 -0.099 0.000 0.240 70 R C 1.957 178.244 176.300 -0.022 0.000 1.144 70 R CA 3.156 59.217 56.100 -0.065 0.000 0.992 70 R CB -0.247 30.013 30.300 -0.068 0.000 0.869 70 R HN 0.409 8.640 8.270 -0.065 0.000 0.462 71 R N -1.218 119.282 120.500 -0.000 0.000 2.065 71 R HA -0.181 4.162 4.340 0.006 0.000 0.224 71 R C 1.974 178.274 176.300 0.001 0.000 1.161 71 R CA 2.978 59.083 56.100 0.008 0.000 0.923 71 R CB -1.027 29.284 30.300 0.019 0.000 0.822 71 R HN 0.294 8.520 8.270 0.005 0.047 0.437 72 E N -0.699 119.520 120.200 0.031 0.000 2.147 72 E HA -0.325 4.040 4.350 0.026 0.000 0.199 72 E C 1.993 178.496 176.600 -0.161 0.000 1.005 72 E CA 3.166 59.586 56.400 0.034 0.000 0.810 72 E CB -0.308 29.492 29.700 0.166 0.000 0.736 72 E HN 0.099 8.492 8.360 0.055 0.000 0.460 73 A N -1.133 121.589 122.820 -0.164 0.000 1.851 73 A HA -0.282 3.085 4.320 -1.587 0.000 0.216 73 A C 1.728 179.124 177.584 -0.314 0.000 1.195 73 A CA 3.300 55.051 52.037 -0.477 0.000 0.622 73 A CB -0.763 18.228 19.000 -0.015 0.000 0.831 73 A HN 0.390 8.537 8.150 0.014 0.011 0.444 74 R N -1.761 118.683 120.500 -0.092 0.000 2.193 74 R HA -0.283 4.109 4.340 0.086 0.000 0.229 74 R C 2.474 178.772 176.300 -0.003 0.000 1.110 74 R CA 2.882 58.993 56.100 0.018 0.000 0.988 74 R CB -0.178 30.153 30.300 0.051 0.000 0.871 74 R HN -0.243 7.882 8.270 -0.060 0.108 0.458 75 K N -0.434 119.929 120.400 -0.062 0.000 2.057 75 K HA -0.320 3.986 4.320 -0.024 0.000 0.206 75 K C 2.335 178.896 176.600 -0.064 0.000 1.050 75 K CA 3.486 59.746 56.287 -0.044 0.000 0.935 75 K CB -0.172 32.319 32.500 -0.015 0.000 0.715 75 K HN 0.015 8.062 8.250 -0.089 0.149 0.439 76 Y N 0.502 120.618 120.300 -0.306 0.000 2.163 76 Y HA -0.427 4.044 4.550 -0.131 0.000 0.288 76 Y C 1.398 177.174 175.900 -0.206 0.000 1.136 76 Y CA 2.703 60.643 58.100 -0.267 0.000 1.147 76 Y CB -0.274 37.867 38.460 -0.532 0.000 0.987 76 Y HN -0.225 7.830 8.280 -0.224 0.091 0.509 77 A N -1.568 121.100 122.820 -0.252 0.000 1.892 77 A HA -0.507 3.651 4.320 -0.271 0.000 0.218 77 A C 1.825 178.857 177.584 -0.921 0.000 1.188 77 A CA 3.519 55.400 52.037 -0.259 0.000 0.631 77 A CB -0.896 18.245 19.000 0.236 0.000 0.822 77 A HN 0.075 8.136 8.150 -0.147 0.000 0.447 78 S N -0.775 114.400 115.700 -0.877 0.000 2.359 78 S HA -0.451 2.281 4.470 -2.896 0.000 0.224 78 S C 2.319 176.468 174.600 -0.752 0.000 1.035 78 S CA 3.613 61.096 58.200 -1.194 0.000 1.018 78 S CB -0.301 62.744 63.200 -0.258 0.000 0.876 78 S HN -0.135 7.987 8.310 -0.313 0.000 0.448 79 S N 1.640 117.089 115.700 -0.419 0.000 2.419 79 S HA -0.238 4.100 4.470 -0.220 0.000 0.233 79 S C 1.814 176.269 174.600 -0.242 0.000 1.016 79 S CA 3.396 61.446 58.200 -0.250 0.000 0.974 79 S CB -0.286 62.860 63.200 -0.091 0.000 0.786 79 S HN -0.254 7.789 8.310 -0.337 0.065 0.492 80 M N 3.035 122.408 119.600 -0.378 0.000 2.132 80 M HA -0.234 4.291 4.480 0.075 0.000 0.263 80 M C 1.405 177.634 176.300 -0.119 0.000 1.065 80 M CA 3.046 58.241 55.300 -0.175 0.000 1.122 80 M CB -0.078 32.335 32.600 -0.312 0.000 1.365 80 M HN 0.111 7.935 8.290 -0.544 0.139 0.411 81 L N -0.614 120.378 121.223 -0.385 0.000 1.988 81 L HA -0.331 3.972 4.340 -0.060 0.000 0.207 81 L C 2.288 178.996 176.870 -0.269 0.000 1.071 81 L CA 4.146 58.837 54.840 -0.248 0.000 0.744 81 L CB -0.769 41.166 42.059 -0.208 0.000 0.893 81 L HN 0.138 7.821 8.230 -0.766 0.087 0.433 82 K N -1.074 119.146 120.400 -0.299 0.000 2.034 82 K HA -0.417 3.768 4.320 -0.225 0.000 0.214 82 K C 1.899 178.327 176.600 -0.286 0.000 1.051 82 K CA 2.677 58.812 56.287 -0.253 0.000 0.931 82 K CB -0.661 31.701 32.500 -0.229 0.000 0.715 82 K HN 0.065 8.084 8.250 -0.386 0.000 0.446 83 H N -4.079 114.739 119.070 -0.421 0.000 2.472 83 H HA -0.282 4.000 4.556 -0.456 0.000 0.296 83 H C 0.877 175.726 175.328 -0.799 0.000 1.120 83 H CA 1.331 56.989 56.048 -0.650 0.000 1.250 83 H CB 0.300 29.505 29.762 -0.929 0.000 1.366 83 H HN -0.478 7.673 8.280 -0.215 0.000 0.524 84 G N -3.858 104.652 108.800 -0.484 0.000 2.135 84 G HA2 -0.226 3.605 3.960 -0.248 0.000 0.183 84 G HA3 -0.226 3.549 3.960 -0.308 0.000 0.183 84 G C -0.460 174.291 174.900 -0.248 0.000 1.004 84 G CA -0.129 44.765 45.100 -0.343 0.000 0.677 84 G HN 0.111 7.986 8.290 -0.382 0.187 0.512 85 F N -2.047 117.892 119.950 -0.019 0.000 2.765 85 F HA 0.098 4.626 4.527 0.001 0.000 0.302 85 F C -0.800 175.023 175.800 0.037 0.000 1.111 85 F CA -1.352 56.642 58.000 -0.010 0.000 1.359 85 F CB -0.125 38.841 39.000 -0.057 0.000 1.097 85 F HN -0.753 7.357 8.300 -0.316 0.000 0.577 86 L N -2.000 119.301 121.223 0.130 0.000 2.393 86 L HA 0.211 4.683 4.340 0.220 0.000 0.260 86 L C -2.405 174.437 176.870 -0.047 0.000 1.002 86 L CA -0.785 54.136 54.840 0.135 0.000 0.818 86 L CB 4.152 46.365 42.059 0.257 0.000 1.369 86 L HN -0.824 7.334 8.230 0.000 0.073 0.412 87 R N -0.895 119.604 120.500 -0.000 0.000 2.494 87 R HA 0.371 4.577 4.340 -0.224 0.000 0.305 87 R C -1.518 174.752 176.300 -0.049 0.000 0.959 87 R CA -1.790 54.242 56.100 -0.113 0.000 0.864 87 R CB 3.026 33.258 30.300 -0.112 0.000 1.159 87 R HN 0.375 8.600 8.270 0.110 0.111 0.446 88 H N 5.210 123.945 119.070 -0.560 0.000 2.960 88 H HA 0.403 3.890 4.556 -1.781 0.000 0.302 88 H C 0.073 175.061 175.328 -0.567 0.000 1.515 88 H CA -1.834 53.420 56.048 -1.323 0.000 1.431 88 H CB 3.489 32.123 29.762 -1.881 0.000 1.890 88 H HN 0.169 8.232 8.280 -0.361 0.000 0.762 89 T N -2.411 112.014 114.554 -0.215 0.000 3.313 89 T HA 0.187 4.528 4.350 -0.015 0.000 0.263 89 T C -0.600 174.111 174.700 0.018 0.000 0.983 89 T CA -0.101 62.015 62.100 0.025 0.000 0.963 89 T CB -0.533 68.420 68.868 0.142 0.000 1.141 89 T HN 0.155 8.194 8.240 -0.334 0.000 0.526 90 V N -1.533 118.357 119.914 -0.040 0.000 3.221 90 V HA 0.206 4.332 4.120 0.009 0.000 0.305 90 V C -0.394 175.680 176.094 -0.034 0.000 1.263 90 V CA -3.492 58.801 62.300 -0.011 0.000 1.048 90 V CB 2.056 33.889 31.823 0.016 0.000 1.203 90 V HN -0.812 7.243 8.190 -0.116 0.066 0.476 91 N N 0.313 118.999 118.700 -0.024 0.000 2.036 91 N HA -0.296 4.429 4.740 -0.026 0.000 0.199 91 N C 0.435 175.914 175.510 -0.052 0.000 1.036 91 N CA 2.656 55.687 53.050 -0.031 0.000 0.870 91 N CB 0.153 38.626 38.487 -0.024 0.000 1.055 91 N HN 0.363 8.737 8.380 -0.010 0.000 0.436 92 K N -5.077 115.281 120.400 -0.070 0.000 2.642 92 K HA 0.092 4.355 4.320 -0.095 0.000 0.214 92 K C -0.477 176.026 176.600 -0.162 0.000 1.451 92 K CA 0.712 56.938 56.287 -0.101 0.000 0.917 92 K CB 2.458 34.902 32.500 -0.093 0.000 1.779 92 K HN -0.028 8.186 8.250 -0.061 0.000 0.447 93 I N -9.726 110.738 120.570 -0.176 0.000 3.231 93 I HA 0.176 4.071 4.170 -0.459 0.000 0.271 93 I C -1.557 174.489 176.117 -0.118 0.000 1.035 93 I CA -0.055 61.045 61.300 -0.333 0.000 1.757 93 I CB 1.317 39.073 38.000 -0.407 0.000 1.803 93 I HN -0.557 7.582 8.210 -0.117 0.000 0.392 94 T N 0.669 115.200 114.554 -0.037 0.000 1.972 94 T HA -0.395 4.001 4.350 0.077 0.000 0.577 94 T C -0.053 174.847 174.700 0.333 0.000 0.896 94 T CA -0.034 62.129 62.100 0.105 0.000 3.068 94 T CB -1.036 67.878 68.868 0.077 0.000 1.801 94 T HN -0.563 7.620 8.240 -0.095 0.000 0.401 95 F N 4.419 124.463 119.950 0.156 0.000 2.684 95 F HA -0.179 4.861 4.527 0.855 0.000 0.334 95 F C 0.224 176.165 175.800 0.235 0.000 1.170 95 F CA 1.798 60.003 58.000 0.343 0.000 1.376 95 F CB 0.742 39.845 39.000 0.171 0.000 1.056 95 F HN 0.348 8.864 8.300 0.360 0.000 0.632 96 S N -1.257 114.366 115.700 -0.128 0.000 3.324 96 S HA -0.026 4.415 4.470 -0.047 0.000 0.229 96 S C -1.501 172.876 174.600 -0.371 0.000 1.043 96 S CA 0.902 59.004 58.200 -0.163 0.000 1.107 96 S CB 1.129 64.274 63.200 -0.092 0.000 1.057 96 S HN 0.242 8.137 8.310 -0.692 0.000 0.418 97 E N -2.419 117.401 120.200 -0.633 0.000 2.868 97 E HA -0.338 3.624 4.350 -0.646 0.000 0.278 97 E C -0.696 175.625 176.600 -0.465 0.000 1.009 97 E CA 1.298 57.356 56.400 -0.571 0.000 0.856 97 E CB -0.666 28.785 29.700 -0.415 0.000 1.428 97 E HN 0.491 8.398 8.360 -0.756 0.000 0.423 98 Q N -3.899 115.586 119.800 -0.525 0.000 2.527 98 Q HA 0.097 4.210 4.340 -0.379 0.000 0.252 98 Q C -0.773 174.874 176.000 -0.588 0.000 0.827 98 Q CA 1.109 56.654 55.803 -0.431 0.000 0.979 98 Q CB 1.608 30.191 28.738 -0.257 0.000 1.248 98 Q HN -0.026 7.844 8.270 -0.618 0.029 0.578 99 C N 1.213 119.998 119.300 -0.859 0.000 2.168 99 C HA 0.045 3.933 4.460 -0.953 0.000 0.333 99 C C -0.543 173.495 174.990 -1.587 0.000 1.106 99 C CA -1.308 57.024 59.018 -1.145 0.000 1.574 99 C CB -0.795 26.398 27.740 -0.910 0.000 2.055 99 C HN -0.243 7.458 8.230 -0.882 0.000 0.473 100 Y N 3.295 123.123 120.300 -0.787 0.000 2.981 100 Y HA -0.396 3.766 4.550 -0.647 0.000 0.359 100 Y C -1.460 174.156 175.900 -0.473 0.000 1.271 100 Y CA 0.323 58.054 58.100 -0.616 0.000 1.617 100 Y CB -0.466 37.758 38.460 -0.394 0.000 1.154 100 Y HN -0.068 7.652 8.280 -0.934 0.000 0.570 101 Y N 1.817 122.042 120.300 -0.124 0.000 2.753 101 Y HA 0.725 5.241 4.550 -0.056 0.000 0.324 101 Y C -1.537 174.377 175.900 0.023 0.000 1.147 101 Y CA -2.553 55.504 58.100 -0.071 0.000 1.173 101 Y CB 2.885 41.261 38.460 -0.141 0.000 1.361 101 Y HN -0.235 7.924 8.280 -0.202 0.000 0.545 102 V N -1.869 118.182 119.914 0.228 0.000 2.932 102 V HA 0.251 4.467 4.120 0.159 0.000 0.307 102 V C -0.926 175.153 176.094 -0.024 0.000 1.147 102 V CA -2.308 60.027 62.300 0.057 0.000 0.951 102 V CB 4.534 36.281 31.823 -0.126 0.000 1.031 102 V HN 0.378 8.724 8.190 0.261 0.000 0.426 103 F N 2.318 122.325 119.950 0.094 0.000 2.670 103 F HA -0.128 4.459 4.527 0.100 0.000 0.325 103 F C -0.944 174.891 175.800 0.058 0.000 1.125 103 F CA 0.377 58.421 58.000 0.075 0.000 1.345 103 F CB -0.201 38.819 39.000 0.034 0.000 1.019 103 F HN 0.181 8.791 8.300 0.515 0.000 0.640 104 G N -2.768 106.135 108.800 0.172 0.000 2.921 104 G HA2 0.078 3.989 3.960 -0.083 0.000 0.291 104 G HA3 0.078 4.036 3.960 -0.003 0.000 0.291 104 G C -2.873 172.121 174.900 0.156 0.000 1.370 104 G CA -0.908 44.220 45.100 0.047 0.000 0.847 104 G HN -0.366 8.108 8.290 0.305 0.000 0.532 105 D N 0.000 120.449 120.400 0.082 0.000 6.856 105 D HA 0.000 4.715 4.640 0.126 0.000 0.175 105 D CA 0.000 54.059 54.000 0.098 0.000 0.868 105 D CB 0.000 40.877 40.800 0.128 0.000 0.688 105 D HN 0.000 8.384 8.370 0.023 0.000 0.683