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 1hkt_1_A DATA FIRST_RESID 43 DATA SEQUENCE GSGVPAFLAK LWRLVDDADT NRLICWTKDG QSFVIQNQAQ FAKELLPLNY DATA SEQUENCE KHNNMASFIR QLNMYGFHKI TSIDNGGLRF DRDEIEFSHP FFKRNSPFLL DATA SEQUENCE DQIKRK 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 43 G C 0.000 174.905 174.900 0.008 0.000 0.946 43 G CA 0.000 45.105 45.100 0.008 0.000 0.502 44 S N -0.021 115.688 115.700 0.015 0.000 2.631 44 S HA 0.003 4.484 4.470 0.018 0.000 0.159 44 S C 0.389 175.004 174.600 0.024 0.000 0.896 44 S CA -0.328 57.883 58.200 0.019 0.000 1.022 44 S CB 0.275 63.487 63.200 0.020 0.000 1.722 44 S HN -0.351 7.970 8.310 0.019 0.000 0.520 45 G N 1.611 110.427 108.800 0.026 0.000 2.160 45 G HA2 -0.179 3.798 3.960 0.028 0.000 0.251 45 G HA3 -0.179 3.796 3.960 0.025 0.000 0.251 45 G C -1.194 173.725 174.900 0.031 0.000 1.008 45 G CA 0.068 45.184 45.100 0.027 0.000 0.724 45 G HN -0.168 8.137 8.290 0.026 0.000 0.514 46 V N 1.074 121.009 119.914 0.035 0.000 2.555 46 V HA 0.064 4.206 4.120 0.035 0.000 0.286 46 V C -0.917 175.212 176.094 0.059 0.000 1.044 46 V CA -2.539 59.787 62.300 0.043 0.000 1.026 46 V CB -0.566 31.285 31.823 0.046 0.000 0.981 46 V HN -0.350 7.827 8.190 0.034 0.033 0.480 47 P HA -0.002 4.458 4.420 0.068 0.000 0.272 47 P C -0.377 176.994 177.300 0.117 0.000 1.248 47 P CA -0.471 62.676 63.100 0.079 0.000 0.799 47 P CB 0.717 32.455 31.700 0.063 0.000 0.997 48 A N -0.719 122.183 122.820 0.136 0.000 1.935 48 A HA -0.167 4.224 4.320 0.118 0.000 0.214 48 A C 1.981 179.684 177.584 0.198 0.000 1.178 48 A CA 2.517 54.638 52.037 0.140 0.000 0.640 48 A CB -0.324 18.743 19.000 0.113 0.000 0.825 48 A HN 0.268 8.496 8.150 0.130 0.000 0.447 49 F N 0.406 120.412 119.950 0.093 0.000 2.043 49 F HA -0.467 4.200 4.527 0.233 0.000 0.297 49 F C 1.196 177.052 175.800 0.094 0.000 1.118 49 F CA 4.040 62.104 58.000 0.105 0.000 1.202 49 F CB -0.093 38.886 39.000 -0.036 0.000 0.965 49 F HN -0.226 8.271 8.300 0.330 0.000 0.482 50 L N -2.147 119.309 121.223 0.390 0.000 2.005 50 L HA -0.346 4.218 4.340 0.373 0.000 0.207 50 L C 1.689 178.742 176.870 0.306 0.000 1.072 50 L CA 3.466 58.503 54.840 0.328 0.000 0.744 50 L CB -0.691 41.510 42.059 0.235 0.000 0.895 50 L HN -0.551 7.871 8.230 0.320 0.000 0.433 51 A N -1.567 121.394 122.820 0.235 0.000 1.997 51 A HA -0.467 4.005 4.320 0.253 0.000 0.221 51 A C 2.410 180.137 177.584 0.239 0.000 1.172 51 A CA 3.096 55.270 52.037 0.228 0.000 0.645 51 A CB -1.008 18.087 19.000 0.159 0.000 0.813 51 A HN -0.520 7.752 8.150 0.202 0.000 0.454 52 K N -2.476 118.029 120.400 0.175 0.000 2.057 52 K HA -0.295 4.069 4.320 0.074 0.000 0.206 52 K C 2.172 178.850 176.600 0.130 0.000 1.050 52 K CA 2.748 59.095 56.287 0.100 0.000 0.935 52 K CB -0.154 32.360 32.500 0.023 0.000 0.715 52 K HN -0.037 8.200 8.250 0.173 0.117 0.439 53 L N -0.395 120.942 121.223 0.189 0.000 1.990 53 L HA -0.478 3.904 4.340 0.070 0.000 0.213 53 L C 1.569 178.616 176.870 0.294 0.000 1.072 53 L CA 3.261 58.215 54.840 0.191 0.000 0.755 53 L CB -0.596 41.590 42.059 0.212 0.000 0.889 53 L HN -0.382 7.891 8.230 0.209 0.083 0.432 54 W N -2.670 118.775 121.300 0.241 0.000 2.325 54 W HA -0.443 4.365 4.660 0.247 0.000 0.299 54 W C 0.235 176.843 176.519 0.149 0.000 1.215 54 W CA 2.857 60.319 57.345 0.194 0.000 1.244 54 W CB 0.061 29.592 29.460 0.117 0.000 1.140 54 W HN -0.766 7.767 8.180 0.588 0.000 0.523 55 R N -5.289 115.209 120.500 -0.003 0.000 2.275 55 R HA -0.145 4.257 4.340 -0.338 -0.265 0.199 55 R C 1.204 177.431 176.300 -0.121 0.000 0.989 55 R CA 1.180 57.190 56.100 -0.150 0.000 1.016 55 R CB -0.037 30.252 30.300 -0.019 0.000 0.918 55 R HN -0.859 7.411 8.270 0.190 0.114 0.473 56 L N -0.641 120.544 121.223 -0.062 0.000 2.145 56 L HA -0.061 4.238 4.340 -0.068 0.000 0.201 56 L C 1.046 177.876 176.870 -0.066 0.000 1.075 56 L CA 2.143 56.948 54.840 -0.058 0.000 0.773 56 L CB 1.129 43.167 42.059 -0.034 0.000 0.936 56 L HN -0.018 7.997 8.230 -0.001 0.214 0.451 57 V N -0.355 119.514 119.914 -0.076 0.000 3.299 57 V HA -0.065 4.002 4.120 -0.087 0.000 0.369 57 V C -1.573 174.538 176.094 0.028 0.000 1.245 57 V CA -0.191 62.056 62.300 -0.087 0.000 1.459 57 V CB -3.303 28.350 31.823 -0.284 0.000 1.203 57 V HN 0.362 8.418 8.190 -0.049 0.104 0.451 58 D N -0.848 119.517 120.400 -0.059 0.000 4.142 58 D HA 0.045 4.691 4.640 0.010 0.000 0.356 58 D C -1.404 174.839 176.300 -0.095 0.000 1.601 58 D CA -0.393 53.553 54.000 -0.091 0.000 0.970 58 D CB 0.804 41.406 40.800 -0.329 0.000 1.490 58 D HN -0.030 8.171 8.370 -0.076 0.124 0.621 59 D N -1.096 119.233 120.400 -0.118 0.000 3.059 59 D HA -0.386 4.210 4.640 -0.073 0.000 0.222 59 D C -1.039 175.234 176.300 -0.044 0.000 1.185 59 D CA 1.474 55.427 54.000 -0.079 0.000 0.904 59 D CB -0.901 39.849 40.800 -0.083 0.000 1.122 59 D HN 0.299 8.574 8.370 -0.159 0.000 0.410 60 A N -3.275 119.528 122.820 -0.028 0.000 2.046 60 A HA -0.316 4.008 4.320 0.008 0.000 0.265 60 A C -0.522 177.056 177.584 -0.011 0.000 1.343 60 A CA 1.310 53.342 52.037 -0.007 0.000 0.749 60 A CB -1.169 17.828 19.000 -0.006 0.000 1.171 60 A HN -0.195 7.855 8.150 -0.031 0.081 0.316 61 D N -1.490 118.904 120.400 -0.011 0.000 2.480 61 D HA 0.010 4.643 4.640 -0.011 0.000 0.276 61 D C -0.488 175.810 176.300 -0.003 0.000 1.294 61 D CA 0.325 54.317 54.000 -0.013 0.000 0.829 61 D CB 1.468 42.251 40.800 -0.029 0.000 1.242 61 D HN -0.057 8.308 8.370 -0.008 0.000 0.513 62 T N -1.228 113.332 114.554 0.010 0.000 3.536 62 T HA 0.022 4.391 4.350 0.031 0.000 0.242 62 T C 1.024 175.745 174.700 0.035 0.000 0.980 62 T CA 0.433 62.550 62.100 0.029 0.000 1.132 62 T CB 1.611 70.501 68.868 0.038 0.000 1.185 62 T HN -0.519 7.727 8.240 0.010 0.000 0.374 63 N N 2.710 121.432 118.700 0.036 0.000 2.776 63 N HA -0.601 4.278 4.740 0.060 -0.104 0.168 63 N C 1.841 177.371 175.510 0.034 0.000 0.289 63 N CA 2.676 55.754 53.050 0.046 0.000 1.789 63 N CB -1.587 36.929 38.487 0.047 0.000 1.284 63 N HN 0.080 8.480 8.380 0.034 0.000 0.405 64 R N 1.788 122.307 120.500 0.032 0.000 2.159 64 R HA -0.367 3.986 4.340 0.022 0.000 0.252 64 R C 1.385 177.698 176.300 0.021 0.000 1.144 64 R CA 2.843 58.959 56.100 0.026 0.000 0.961 64 R CB -0.342 29.974 30.300 0.028 0.000 0.877 64 R HN 0.016 8.307 8.270 0.032 -0.002 0.444 65 L N -6.269 114.978 121.223 0.041 0.000 2.240 65 L HA -0.034 4.499 4.340 0.051 -0.163 0.211 65 L C 0.280 177.100 176.870 -0.084 0.000 1.106 65 L CA 1.088 55.963 54.840 0.059 0.000 0.793 65 L CB 0.611 42.797 42.059 0.212 0.000 0.927 65 L HN -0.728 7.440 8.230 0.051 0.093 0.446 66 I N -4.486 116.058 120.570 -0.042 0.000 2.715 66 I HA 0.509 4.767 4.170 -0.138 -0.172 0.288 66 I C -2.371 173.733 176.117 -0.021 0.000 1.371 66 I CA -1.040 60.208 61.300 -0.087 0.000 1.056 66 I CB 2.714 40.661 38.000 -0.088 0.000 1.339 66 I HN -0.323 7.757 8.210 0.009 0.136 0.425 67 C N 5.709 125.007 119.300 -0.003 0.000 3.340 67 C HA 0.485 4.980 4.460 0.057 0.000 0.333 67 C C -1.959 173.063 174.990 0.053 0.000 1.464 67 C CA -2.557 56.495 59.018 0.056 0.000 1.337 67 C CB 2.550 30.358 27.740 0.114 0.000 1.740 67 C HN 0.311 8.541 8.230 -0.000 0.000 0.450 68 W N -0.871 120.524 121.300 0.158 0.000 2.183 68 W HA 0.060 5.017 4.660 0.300 -0.118 0.348 68 W C 0.701 177.313 176.519 0.154 0.000 1.257 68 W CA 0.493 57.960 57.345 0.204 0.000 1.324 68 W CB 1.539 31.103 29.460 0.173 0.000 1.144 68 W HN 0.051 8.536 8.180 0.508 0.000 0.622 69 T N -0.663 114.142 114.554 0.417 0.000 2.809 69 T HA 0.280 4.750 4.350 0.198 0.000 0.284 69 T C -0.410 174.431 174.700 0.235 0.000 0.992 69 T CA -0.942 61.306 62.100 0.246 0.000 0.957 69 T CB 1.276 70.242 68.868 0.164 0.000 0.942 69 T HN 0.098 8.662 8.240 0.541 0.000 0.439 70 K N 5.136 125.640 120.400 0.174 0.000 6.478 70 K HA -0.475 3.910 4.320 0.108 0.000 0.706 70 K C -0.477 176.209 176.600 0.143 0.000 2.136 70 K CA 0.876 57.244 56.287 0.135 0.000 1.616 70 K CB -0.165 32.405 32.500 0.117 0.000 1.834 70 K HN 0.589 8.932 8.250 0.155 0.000 0.304 71 D N -1.580 118.880 120.400 0.100 0.000 4.334 71 D HA -0.416 4.243 4.640 0.032 0.000 0.183 71 D C 0.063 176.393 176.300 0.050 0.000 0.667 71 D CA 2.450 56.486 54.000 0.059 0.000 1.106 71 D CB -0.265 40.565 40.800 0.050 0.000 0.544 71 D HN 0.243 8.665 8.370 0.086 0.000 0.458 72 G N -1.162 107.675 108.800 0.061 0.000 4.341 72 G HA2 0.151 4.217 3.960 0.177 0.000 0.252 72 G HA3 0.151 3.892 3.960 -0.365 0.000 0.252 72 G C -1.855 173.160 174.900 0.192 0.000 2.181 72 G CA 0.123 45.208 45.100 -0.024 0.000 0.602 72 G HN -0.274 8.066 8.290 0.083 0.000 0.346 73 Q N 1.163 121.236 119.800 0.454 0.000 2.596 73 Q HA 0.319 4.886 4.340 0.379 0.000 0.190 73 Q C 0.072 176.470 176.000 0.664 0.000 0.905 73 Q CA -0.029 56.044 55.803 0.451 0.000 0.846 73 Q CB 1.934 30.839 28.738 0.277 0.000 1.117 73 Q HN -0.574 7.976 8.270 0.466 0.000 0.630 74 S N -1.016 114.992 115.700 0.513 0.000 2.607 74 S HA 0.135 4.979 4.470 0.623 0.000 0.272 74 S C -0.862 174.024 174.600 0.478 0.000 1.166 74 S CA -0.591 57.890 58.200 0.467 0.000 1.021 74 S CB 1.780 65.094 63.200 0.190 0.000 1.113 74 S HN -0.401 8.146 8.310 0.394 0.000 0.531 75 F N -6.387 113.644 119.950 0.135 0.000 2.615 75 F HA 0.592 5.194 4.527 -0.043 -0.101 0.312 75 F C -2.500 173.332 175.800 0.052 0.000 1.119 75 F CA -1.288 56.693 58.000 -0.032 0.000 0.979 75 F CB 2.749 41.591 39.000 -0.263 0.000 1.266 75 F HN -0.404 7.695 8.300 -0.335 0.000 0.444 76 V N 0.788 120.716 119.914 0.024 0.000 2.975 76 V HA 0.621 4.744 4.120 -0.123 -0.077 0.318 76 V C -2.205 173.879 176.094 -0.016 0.000 1.077 76 V CA -3.159 59.115 62.300 -0.043 0.000 1.000 76 V CB 4.241 36.042 31.823 -0.037 0.000 1.066 76 V HN 0.092 8.335 8.190 0.088 0.000 0.452 77 I N 4.392 124.909 120.570 -0.087 0.000 2.926 77 I HA 0.283 4.411 4.170 -0.291 -0.133 0.295 77 I C -0.083 175.917 176.117 -0.195 0.000 1.463 77 I CA -1.140 59.997 61.300 -0.271 0.000 0.892 77 I CB -0.614 37.050 38.000 -0.560 0.000 1.874 77 I HN -0.319 7.838 8.210 -0.088 0.000 0.620 78 Q N 1.799 121.534 119.800 -0.109 0.000 2.082 78 Q HA -0.314 3.997 4.340 -0.048 0.000 0.211 78 Q C 0.656 176.635 176.000 -0.034 0.000 1.002 78 Q CA 2.962 58.732 55.803 -0.055 0.000 0.868 78 Q CB 0.228 28.948 28.738 -0.029 0.000 0.931 78 Q HN 0.259 8.475 8.270 -0.089 0.000 0.414 79 N N -2.971 115.714 118.700 -0.024 0.000 2.503 79 N HA -0.039 4.734 4.740 0.054 0.000 0.267 79 N C -0.729 174.864 175.510 0.138 0.000 1.214 79 N CA 0.837 53.922 53.050 0.058 0.000 0.959 79 N CB 0.478 39.022 38.487 0.096 0.000 1.142 79 N HN -0.474 7.876 8.380 -0.049 0.000 0.455 80 Q N 1.826 121.741 119.800 0.191 0.000 2.579 80 Q HA 0.045 4.682 4.340 0.495 0.000 0.198 80 Q C 0.238 176.381 176.000 0.239 0.000 0.769 80 Q CA 0.898 56.877 55.803 0.292 0.000 0.861 80 Q CB 1.108 29.956 28.738 0.182 0.000 1.227 80 Q HN 0.346 8.698 8.270 0.136 0.000 0.615 81 A N -0.223 122.679 122.820 0.136 0.000 1.837 81 A HA -0.255 4.103 4.320 0.063 0.000 0.216 81 A C 2.129 179.755 177.584 0.070 0.000 1.210 81 A CA 2.826 54.911 52.037 0.080 0.000 0.632 81 A CB -0.935 18.099 19.000 0.056 0.000 0.843 81 A HN 0.200 8.420 8.150 0.117 0.000 0.448 82 Q N -2.255 117.592 119.800 0.079 0.000 2.217 82 Q HA -0.259 4.100 4.340 0.031 0.000 0.209 82 Q C 2.123 178.179 176.000 0.093 0.000 0.988 82 Q CA 2.365 58.208 55.803 0.066 0.000 0.878 82 Q CB -0.334 28.447 28.738 0.071 0.000 0.909 82 Q HN 0.284 8.601 8.270 0.078 0.000 0.424 83 F N -2.135 117.813 119.950 -0.003 0.000 2.783 83 F HA -0.077 4.431 4.527 -0.032 0.000 0.338 83 F C -1.978 173.803 175.800 -0.032 0.000 1.178 83 F CA -1.273 56.717 58.000 -0.017 0.000 1.343 83 F CB -1.521 37.485 39.000 0.010 0.000 1.496 83 F HN -0.301 8.037 8.300 0.268 0.122 0.583 84 A N 2.336 124.964 122.820 -0.319 0.000 1.592 84 A HA 0.079 4.047 4.320 -0.587 0.000 0.195 84 A C -1.137 176.318 177.584 -0.215 0.000 1.632 84 A CA 0.800 52.623 52.037 -0.356 0.000 1.481 84 A CB 0.989 19.884 19.000 -0.176 0.000 1.388 84 A HN -0.078 7.888 8.150 -0.155 0.090 0.540 85 K N -1.402 118.925 120.400 -0.121 0.000 2.968 85 K HA -0.077 4.188 4.320 -0.092 0.000 0.249 85 K C -0.637 175.908 176.600 -0.092 0.000 1.062 85 K CA 1.031 57.265 56.287 -0.089 0.000 1.215 85 K CB -1.676 30.794 32.500 -0.049 0.000 1.097 85 K HN -0.296 7.900 8.250 -0.089 0.000 0.462 86 E N -2.804 117.321 120.200 -0.126 0.000 2.521 86 E HA -0.042 4.252 4.350 -0.093 0.000 0.199 86 E C -0.152 176.365 176.600 -0.139 0.000 1.006 86 E CA 0.852 57.188 56.400 -0.106 0.000 1.630 86 E CB 1.524 31.185 29.700 -0.066 0.000 2.725 86 E HN -0.070 8.076 8.360 -0.174 0.110 1.103 87 L N -2.415 118.693 121.223 -0.192 0.000 2.425 87 L HA 0.081 4.316 4.340 -0.176 0.000 0.215 87 L C 1.100 177.811 176.870 -0.265 0.000 1.065 87 L CA 1.520 56.232 54.840 -0.214 0.000 0.842 87 L CB 0.686 42.622 42.059 -0.205 0.000 1.033 87 L HN -0.086 8.006 8.230 -0.230 0.000 0.474 88 L N -3.705 117.351 121.223 -0.279 0.000 2.131 88 L HA 0.076 4.416 4.340 0.001 0.000 0.206 88 L C -1.685 175.047 176.870 -0.231 0.000 1.087 88 L CA 2.662 57.400 54.840 -0.170 0.000 0.767 88 L CB -2.213 39.735 42.059 -0.184 0.000 0.917 88 L HN -0.935 7.108 8.230 -0.311 0.000 0.441 89 P HA 0.020 4.308 4.420 -0.221 0.000 0.293 89 P C 0.138 177.288 177.300 -0.249 0.000 1.298 89 P CA -0.687 62.285 63.100 -0.212 0.000 0.757 89 P CB 0.205 31.818 31.700 -0.144 0.000 1.262 90 L N -6.035 115.068 121.223 -0.199 0.000 4.436 90 L HA -0.375 3.873 4.340 -0.153 0.000 0.436 90 L C -0.057 176.646 176.870 -0.277 0.000 1.128 90 L CA 1.592 56.316 54.840 -0.193 0.000 0.973 90 L CB -1.452 40.508 42.059 -0.164 0.000 1.899 90 L HN 0.417 8.552 8.230 -0.159 0.000 1.002 91 N N -1.382 117.080 118.700 -0.397 0.000 3.132 91 N HA 0.079 4.541 4.740 -0.463 0.000 0.292 91 N C 0.480 175.611 175.510 -0.631 0.000 0.904 91 N CA 0.959 53.630 53.050 -0.632 0.000 1.334 91 N CB 1.314 39.173 38.487 -1.048 0.000 1.159 91 N HN -0.379 7.690 8.380 -0.366 0.091 1.241 92 Y N -2.217 117.909 120.300 -0.289 0.000 2.511 92 Y HA 0.039 4.516 4.550 -0.122 0.000 0.279 92 Y C 0.865 176.583 175.900 -0.304 0.000 1.157 92 Y CA 0.208 58.130 58.100 -0.297 0.000 1.300 92 Y CB 0.483 38.637 38.460 -0.511 0.000 1.052 92 Y HN 0.066 7.751 8.280 -0.991 0.000 0.529 93 K N -3.220 117.053 120.400 -0.212 0.000 7.487 93 K HA -0.435 3.814 4.320 -0.119 0.000 0.481 93 K C -0.373 176.164 176.600 -0.105 0.000 0.360 93 K CA 2.119 58.337 56.287 -0.116 0.000 1.960 93 K CB -1.286 31.204 32.500 -0.015 0.000 0.652 93 K HN -0.063 7.957 8.250 -0.287 0.057 0.846 94 H N 0.205 119.325 119.070 0.083 0.000 2.964 94 H HA -0.070 4.511 4.556 0.042 0.000 0.328 94 H C -0.797 174.561 175.328 0.051 0.000 1.030 94 H CA -0.086 56.001 56.048 0.064 0.000 1.445 94 H CB 0.150 29.959 29.762 0.079 0.000 1.449 94 H HN 0.003 8.184 8.280 -0.027 0.082 0.581 95 N N 3.515 122.297 118.700 0.137 0.000 1.971 95 N HA -0.255 4.482 4.740 -0.006 0.000 0.231 95 N C -0.035 175.565 175.510 0.151 0.000 1.062 95 N CA 0.856 53.949 53.050 0.072 0.000 1.093 95 N CB 0.649 39.148 38.487 0.021 0.000 1.429 95 N HN 0.230 8.691 8.380 0.134 0.000 0.556 96 N N -1.738 117.013 118.700 0.085 0.000 6.583 96 N HA -0.293 4.476 4.740 0.049 0.000 0.406 96 N C -1.561 173.991 175.510 0.069 0.000 0.938 96 N CA 1.044 54.138 53.050 0.074 0.000 1.578 96 N CB 0.071 38.607 38.487 0.083 0.000 0.780 96 N HN 0.053 8.466 8.380 0.055 0.000 0.421 97 M N -1.823 117.820 119.600 0.071 0.000 1.808 97 M HA 0.052 4.574 4.480 0.071 0.000 0.178 97 M C 0.426 176.807 176.300 0.134 0.000 1.561 97 M CA 1.708 57.059 55.300 0.085 0.000 0.862 97 M CB 0.672 33.309 32.600 0.062 0.000 1.567 97 M HN -0.036 8.293 8.290 0.065 0.000 0.599 98 A N 0.422 123.301 122.820 0.098 0.000 2.148 98 A HA -0.382 4.004 4.320 0.110 0.000 0.222 98 A C 1.532 179.145 177.584 0.049 0.000 1.161 98 A CA 2.966 55.052 52.037 0.082 0.000 0.662 98 A CB -1.359 17.670 19.000 0.049 0.000 0.799 98 A HN 0.394 8.592 8.150 0.079 0.000 0.466 99 S N -1.943 113.784 115.700 0.046 0.000 2.371 99 S HA -0.262 4.175 4.470 -0.055 0.000 0.224 99 S C 1.737 176.328 174.600 -0.016 0.000 1.029 99 S CA 2.836 61.024 58.200 -0.019 0.000 0.978 99 S CB 0.129 63.297 63.200 -0.053 0.000 0.833 99 S HN -0.430 7.846 8.310 0.067 0.074 0.466 100 F N 2.043 121.961 119.950 -0.054 0.000 2.293 100 F HA -0.267 4.234 4.527 -0.043 0.000 0.300 100 F C 1.091 176.859 175.800 -0.055 0.000 1.086 100 F CA 3.094 61.071 58.000 -0.039 0.000 1.375 100 F CB 0.261 39.248 39.000 -0.022 0.000 1.045 100 F HN -0.142 8.199 8.300 0.241 0.103 0.516 101 I N -0.671 119.894 120.570 -0.008 0.000 2.296 101 I HA -0.484 3.590 4.170 -0.160 0.000 0.242 101 I C 1.276 177.287 176.117 -0.176 0.000 1.087 101 I CA 3.458 64.725 61.300 -0.054 0.000 1.393 101 I CB -0.017 38.086 38.000 0.171 0.000 1.093 101 I HN -0.592 7.571 8.210 0.133 0.126 0.421 102 R N -1.544 118.881 120.500 -0.125 0.000 2.303 102 R HA -0.367 3.899 4.340 -0.123 0.000 0.225 102 R C 2.283 178.399 176.300 -0.307 0.000 1.114 102 R CA 2.598 58.602 56.100 -0.159 0.000 1.007 102 R CB -1.315 28.921 30.300 -0.108 0.000 0.861 102 R HN 0.137 8.264 8.270 -0.062 0.106 0.471 103 Q N -1.301 118.234 119.800 -0.441 0.000 2.250 103 Q HA -0.129 3.817 4.340 -0.656 0.000 0.200 103 Q C 2.007 177.248 176.000 -1.264 0.000 0.941 103 Q CA 2.291 57.649 55.803 -0.742 0.000 0.872 103 Q CB 0.051 28.439 28.738 -0.583 0.000 0.965 103 Q HN -0.499 7.431 8.270 -0.385 0.110 0.480 104 L N -0.064 120.586 121.223 -0.956 0.000 2.079 104 L HA -0.470 3.217 4.340 -1.088 0.000 0.210 104 L C 1.841 178.428 176.870 -0.471 0.000 1.081 104 L CA 3.031 57.321 54.840 -0.917 0.000 0.752 104 L CB -0.509 41.079 42.059 -0.785 0.000 0.896 104 L HN 0.089 7.744 8.230 -0.754 0.123 0.433 105 N N -2.071 116.433 118.700 -0.326 0.000 2.216 105 N HA -0.193 4.578 4.740 0.052 0.000 0.183 105 N C 1.846 177.246 175.510 -0.184 0.000 1.017 105 N CA 2.397 55.379 53.050 -0.114 0.000 0.861 105 N CB -0.315 38.122 38.487 -0.084 0.000 0.986 105 N HN -0.603 7.548 8.380 -0.359 0.015 0.428 106 M N -0.701 118.655 119.600 -0.407 0.000 2.202 106 M HA -0.439 3.936 4.480 -0.174 0.000 0.262 106 M C 1.828 178.039 176.300 -0.148 0.000 1.063 106 M CA 3.958 59.066 55.300 -0.320 0.000 1.097 106 M CB -0.053 32.288 32.600 -0.431 0.000 1.382 106 M HN -0.808 7.060 8.290 -0.551 0.091 0.413 107 Y N -3.681 116.609 120.300 -0.017 0.000 2.153 107 Y HA -0.185 4.361 4.550 -0.007 0.000 0.289 107 Y C 1.412 177.407 175.900 0.158 0.000 1.119 107 Y CA -0.292 57.850 58.100 0.069 0.000 1.116 107 Y CB 0.742 39.295 38.460 0.154 0.000 1.004 107 Y HN -0.729 6.959 8.280 -0.794 0.116 0.501 108 G N -3.421 105.636 108.800 0.429 0.000 2.761 108 G HA2 -0.149 3.878 3.960 0.112 0.000 0.230 108 G HA3 -0.149 3.869 3.960 0.097 0.000 0.230 108 G C -1.390 173.584 174.900 0.124 0.000 1.659 108 G CA -0.284 44.931 45.100 0.193 0.000 0.998 108 G HN -0.615 8.017 8.290 0.569 0.000 0.506 109 F N -0.013 120.009 119.950 0.120 0.000 2.457 109 F HA 0.468 5.115 4.527 0.199 0.000 0.330 109 F C -0.860 175.087 175.800 0.246 0.000 1.069 109 F CA -1.511 56.620 58.000 0.218 0.000 1.009 109 F CB 3.264 42.427 39.000 0.272 0.000 1.276 109 F HN -0.800 7.847 8.300 0.579 0.000 0.492 110 H N -0.676 118.553 119.070 0.264 0.000 3.277 110 H HA 0.338 4.963 4.556 0.115 0.000 0.329 110 H C -1.854 173.516 175.328 0.070 0.000 1.034 110 H CA -1.216 54.903 56.048 0.119 0.000 1.530 110 H CB 0.594 30.368 29.762 0.019 0.000 1.837 110 H HN 0.117 8.575 8.280 0.297 0.000 0.493 111 K N 4.183 124.499 120.400 -0.140 0.000 2.350 111 K HA 0.015 4.119 4.320 -0.578 -0.131 0.279 111 K C 0.062 176.494 176.600 -0.280 0.000 1.027 111 K CA -0.185 55.845 56.287 -0.429 0.000 0.969 111 K CB 0.616 32.747 32.500 -0.614 0.000 0.954 111 K HN 0.158 8.402 8.250 -0.011 0.000 0.474 112 I N 3.466 123.858 120.570 -0.296 0.000 3.184 112 I HA 0.201 4.320 4.170 -0.086 0.000 0.311 112 I C -0.497 175.535 176.117 -0.141 0.000 1.243 112 I CA -1.835 59.371 61.300 -0.156 0.000 1.393 112 I CB -3.272 34.652 38.000 -0.127 0.000 1.471 112 I HN 0.202 8.182 8.210 -0.384 0.000 0.540 113 T N 1.004 115.471 114.554 -0.145 0.000 3.884 113 T HA 0.155 4.452 4.350 -0.089 0.000 0.284 113 T C 0.136 174.786 174.700 -0.084 0.000 0.961 113 T CA -0.884 61.149 62.100 -0.112 0.000 1.071 113 T CB 0.003 68.788 68.868 -0.138 0.000 1.121 113 T HN -0.431 7.642 8.240 -0.155 0.073 0.496 114 S N 0.795 116.455 115.700 -0.066 0.000 2.412 114 S HA -0.028 4.415 4.470 -0.046 0.000 0.223 114 S C 0.357 174.934 174.600 -0.038 0.000 1.048 114 S CA 0.679 58.852 58.200 -0.046 0.000 0.954 114 S CB 0.554 63.735 63.200 -0.032 0.000 0.840 114 S HN 0.195 8.466 8.310 -0.065 0.000 0.503 115 I N -2.383 118.162 120.570 -0.042 0.000 4.848 115 I HA -0.509 3.634 4.170 -0.044 0.000 0.043 115 I C -0.555 175.543 176.117 -0.032 0.000 0.633 115 I CA 2.242 63.516 61.300 -0.042 0.000 0.393 115 I CB -1.672 36.297 38.000 -0.052 0.000 0.427 115 I HN -0.416 7.768 8.210 -0.045 0.000 0.154 116 D N -1.873 118.511 120.400 -0.027 0.000 3.091 116 D HA -0.267 4.363 4.640 -0.016 0.000 0.216 116 D C -1.836 174.453 176.300 -0.019 0.000 1.129 116 D CA 0.584 54.572 54.000 -0.020 0.000 0.913 116 D CB -1.262 39.528 40.800 -0.018 0.000 1.101 116 D HN 0.193 8.546 8.370 -0.028 0.000 0.426 117 N N -1.754 116.932 118.700 -0.024 0.000 3.429 117 N HA -0.015 4.715 4.740 -0.017 0.000 0.221 117 N C -1.494 173.998 175.510 -0.031 0.000 1.195 117 N CA -0.069 52.967 53.050 -0.023 0.000 0.938 117 N CB 1.211 39.684 38.487 -0.023 0.000 1.609 117 N HN -0.267 8.058 8.380 -0.029 0.038 0.704 118 G N 0.181 108.967 108.800 -0.024 0.000 2.588 118 G HA2 0.197 4.134 3.960 -0.040 0.000 0.281 118 G HA3 0.197 4.134 3.960 -0.039 0.000 0.281 118 G C -1.805 173.088 174.900 -0.011 0.000 1.223 118 G CA 0.200 45.282 45.100 -0.030 0.000 0.871 118 G HN -0.354 7.927 8.290 -0.015 0.000 0.492 119 G N -1.516 107.284 108.800 0.000 0.000 4.242 119 G HA2 -0.097 3.874 3.960 0.019 0.000 0.159 119 G HA3 -0.097 3.870 3.960 0.012 0.000 0.159 119 G C -0.023 174.904 174.900 0.044 0.000 0.921 119 G CA 0.060 45.171 45.100 0.018 0.000 0.910 119 G HN -0.150 8.136 8.290 -0.006 0.000 0.419 120 L N 0.728 121.985 121.223 0.056 0.000 2.461 120 L HA 0.055 4.458 4.340 0.104 0.000 0.259 120 L C 0.869 177.855 176.870 0.194 0.000 1.248 120 L CA -0.076 54.841 54.840 0.129 0.000 0.823 120 L CB -0.199 41.957 42.059 0.161 0.000 1.111 120 L HN -0.384 7.859 8.230 0.021 0.000 0.516 121 R N -0.116 120.521 120.500 0.228 0.000 2.009 121 R HA -0.220 4.176 4.340 0.093 0.000 0.146 121 R C 0.235 176.693 176.300 0.264 0.000 0.735 121 R CA 0.776 56.965 56.100 0.149 0.000 1.462 121 R CB 0.131 30.439 30.300 0.013 0.000 0.579 121 R HN 0.167 8.569 8.270 0.220 0.000 0.633 122 F N -4.820 115.125 119.950 -0.008 0.000 1.422 122 F HA -0.343 4.177 4.527 -0.013 0.000 0.095 122 F C -0.002 175.789 175.800 -0.015 0.000 0.130 122 F CA 1.155 59.147 58.000 -0.013 0.000 0.341 122 F CB -0.328 38.663 39.000 -0.015 0.000 1.150 122 F HN -0.408 7.751 8.300 -0.234 0.000 0.649 123 D N -0.224 120.307 120.400 0.219 0.000 5.070 123 D HA -0.365 4.321 4.640 0.076 0.000 0.239 123 D C -1.922 174.406 176.300 0.047 0.000 1.194 123 D CA 1.431 55.489 54.000 0.096 0.000 1.284 123 D CB 0.182 41.029 40.800 0.079 0.000 0.729 123 D HN 0.170 8.829 8.370 0.316 -0.100 0.365 124 R N 3.169 123.685 120.500 0.026 0.000 2.470 124 R HA 0.181 4.526 4.340 0.009 0.000 0.312 124 R C -1.087 175.216 176.300 0.004 0.000 0.760 124 R CA -0.641 55.463 56.100 0.007 0.000 0.970 124 R CB 0.579 30.872 30.300 -0.011 0.000 1.480 124 R HN -0.078 8.209 8.270 0.027 0.000 0.586 125 D N -2.161 118.242 120.400 0.005 0.000 3.062 125 D HA -0.143 4.498 4.640 0.002 0.000 0.216 125 D C -1.034 175.256 176.300 -0.016 0.000 1.097 125 D CA 0.845 54.846 54.000 0.001 0.000 0.858 125 D CB -0.645 40.162 40.800 0.013 0.000 1.092 125 D HN 0.140 8.515 8.370 0.009 0.000 0.438 126 E N -0.417 119.771 120.200 -0.019 0.000 1.852 126 E HA 0.032 4.359 4.350 -0.038 0.000 0.276 126 E C -0.976 175.567 176.600 -0.094 0.000 1.163 126 E CA -0.824 55.554 56.400 -0.036 0.000 1.117 126 E CB -0.430 29.273 29.700 0.006 0.000 1.124 126 E HN 0.106 8.463 8.360 -0.005 0.000 0.458 127 I N 5.175 125.671 120.570 -0.123 0.000 2.278 127 I HA -0.002 4.002 4.170 -0.276 0.000 0.296 127 I C -2.101 173.799 176.117 -0.362 0.000 1.121 127 I CA -0.540 60.614 61.300 -0.244 0.000 1.267 127 I CB 0.556 38.463 38.000 -0.155 0.000 1.447 127 I HN -0.369 7.756 8.210 -0.087 0.033 0.509 128 E N 9.134 129.075 120.200 -0.432 0.000 2.248 128 E HA 0.187 4.349 4.350 -0.314 0.000 0.272 128 E C -1.810 174.346 176.600 -0.740 0.000 1.008 128 E CA -1.416 54.729 56.400 -0.424 0.000 0.856 128 E CB 2.502 32.044 29.700 -0.264 0.000 1.120 128 E HN -0.286 7.845 8.360 -0.381 0.000 0.397 129 F N 1.130 120.769 119.950 -0.518 0.000 2.556 129 F HA 0.258 4.558 4.527 -0.379 0.000 0.314 129 F C -1.828 173.611 175.800 -0.601 0.000 1.106 129 F CA -0.778 56.855 58.000 -0.611 0.000 0.911 129 F CB 4.380 42.803 39.000 -0.963 0.000 1.190 129 F HN -0.409 7.610 8.300 -0.469 0.000 0.448 130 S N 0.941 116.486 115.700 -0.258 0.000 2.536 130 S HA 0.281 4.769 4.470 0.029 0.000 0.287 130 S C -2.457 172.223 174.600 0.133 0.000 1.101 130 S CA -1.717 56.405 58.200 -0.130 0.000 0.950 130 S CB 2.135 65.179 63.200 -0.259 0.000 1.056 130 S HN -0.066 8.044 8.310 -0.333 0.000 0.481 131 H N 5.948 125.158 119.070 0.233 0.000 3.224 131 H HA 0.370 5.047 4.556 0.201 0.000 0.331 131 H C -1.932 173.552 175.328 0.261 0.000 1.002 131 H CA -1.591 54.570 56.048 0.188 0.000 1.473 131 H CB 2.437 32.171 29.762 -0.046 0.000 1.830 131 H HN 0.272 8.786 8.280 0.390 0.000 0.485 132 P HA -0.051 4.440 4.420 0.118 0.000 0.261 132 P C -1.624 175.657 177.300 -0.032 0.000 1.297 132 P CA 0.756 63.967 63.100 0.185 0.000 0.757 132 P CB -0.188 31.587 31.700 0.124 0.000 1.149 133 F N -2.506 117.651 119.950 0.344 0.000 2.671 133 F HA 0.135 4.641 4.527 -0.034 0.000 0.384 133 F C -2.178 173.658 175.800 0.060 0.000 1.351 133 F CA -0.404 57.657 58.000 0.101 0.000 1.151 133 F CB 1.246 40.293 39.000 0.078 0.000 1.147 133 F HN -0.843 7.815 8.300 0.872 0.165 0.513 134 F N 0.460 120.474 119.950 0.107 0.000 3.228 134 F HA 0.241 4.798 4.527 0.052 0.000 0.385 134 F C -2.703 173.263 175.800 0.278 0.000 1.247 134 F CA -0.520 57.554 58.000 0.123 0.000 1.211 134 F CB 1.900 40.977 39.000 0.127 0.000 1.719 134 F HN -0.663 7.844 8.300 0.345 0.000 0.630 135 K N 2.198 122.561 120.400 -0.062 0.000 1.850 135 K HA 0.707 5.496 4.320 0.500 -0.169 0.251 135 K C -0.111 176.499 176.600 0.017 0.000 0.971 135 K CA -2.454 53.929 56.287 0.159 0.000 0.853 135 K CB 2.510 35.068 32.500 0.097 0.000 1.870 135 K HN -0.298 7.810 8.250 -0.236 0.000 0.704 136 R N -0.277 120.179 120.500 -0.074 0.000 0.642 136 R HA 0.038 4.312 4.340 -0.109 0.000 0.048 136 R C 0.730 176.802 176.300 -0.379 0.000 0.504 136 R CA 0.186 56.160 56.100 -0.211 0.000 2.167 136 R CB 0.505 30.694 30.300 -0.185 0.000 0.523 136 R HN 0.181 8.424 8.270 -0.045 0.000 0.801 137 N N 2.865 121.387 118.700 -0.297 0.000 2.394 137 N HA -0.195 4.300 4.740 -0.409 0.000 0.277 137 N C -0.934 174.486 175.510 -0.150 0.000 1.346 137 N CA 1.746 54.635 53.050 -0.268 0.000 0.910 137 N CB -0.140 38.261 38.487 -0.143 0.000 1.201 137 N HN 0.173 8.433 8.380 -0.200 0.000 0.488 138 S N 2.506 118.106 115.700 -0.166 0.000 2.835 138 S HA 0.171 4.794 4.470 0.256 0.000 0.140 138 S C -2.120 172.496 174.600 0.026 0.000 1.131 138 S CA -1.097 57.136 58.200 0.056 0.000 1.110 138 S CB 0.528 63.713 63.200 -0.026 0.000 1.683 138 S HN -0.177 7.950 8.310 -0.305 0.000 0.473 139 P HA 0.122 4.509 4.420 -0.055 0.000 0.271 139 P C -1.634 175.767 177.300 0.168 0.000 1.535 139 P CA -0.135 62.984 63.100 0.032 0.000 0.820 139 P CB -1.597 30.106 31.700 0.004 0.000 1.606 140 F N -7.132 112.799 119.950 -0.031 0.000 2.974 140 F HA 0.349 4.889 4.527 0.021 0.000 0.357 140 F C -1.490 174.360 175.800 0.084 0.000 1.114 140 F CA -0.649 57.362 58.000 0.019 0.000 1.099 140 F CB 1.168 40.174 39.000 0.010 0.000 1.205 140 F HN -0.325 7.906 8.300 0.127 0.145 0.535 141 L N -0.770 120.068 121.223 -0.641 0.000 2.616 141 L HA -0.028 4.121 4.340 -0.313 0.003 0.229 141 L C 0.498 177.325 176.870 -0.071 0.000 1.110 141 L CA 0.700 55.287 54.840 -0.421 0.000 0.884 141 L CB 0.521 42.298 42.059 -0.469 0.000 1.115 141 L HN -0.452 7.519 8.230 -0.431 0.000 0.481 142 L N -1.946 119.233 121.223 -0.073 0.000 2.189 142 L HA -0.170 4.179 4.340 0.015 0.000 0.199 142 L C 1.623 178.485 176.870 -0.013 0.000 1.074 142 L CA 2.475 57.310 54.840 -0.008 0.000 0.783 142 L CB -0.101 41.964 42.059 0.011 0.000 0.955 142 L HN -0.653 7.410 8.230 -0.106 0.104 0.460 143 D N -2.839 117.560 120.400 -0.002 0.000 2.292 143 D HA -0.346 4.297 4.640 0.005 0.000 0.205 143 D C 0.278 176.570 176.300 -0.014 0.000 0.994 143 D CA 2.309 56.312 54.000 0.005 0.000 0.897 143 D CB -0.269 40.549 40.800 0.031 0.000 0.907 143 D HN -0.003 8.368 8.370 0.001 0.000 0.467 144 Q N -4.334 115.445 119.800 -0.034 0.000 2.399 144 Q HA -0.016 4.284 4.340 -0.066 0.000 0.307 144 Q C -0.680 175.237 176.000 -0.137 0.000 0.933 144 Q CA -0.730 55.019 55.803 -0.090 0.000 0.995 144 Q CB -0.386 28.276 28.738 -0.126 0.000 1.191 144 Q HN 0.058 8.254 8.270 -0.026 0.059 0.426 145 I N 0.285 120.804 120.570 -0.085 0.000 2.503 145 I HA 0.056 4.186 4.170 -0.066 0.000 0.282 145 I C -1.735 174.340 176.117 -0.070 0.000 1.059 145 I CA 0.028 61.285 61.300 -0.072 0.000 1.081 145 I CB 0.761 38.717 38.000 -0.072 0.000 1.210 145 I HN -0.357 7.729 8.210 -0.060 0.088 0.450 146 K N 4.898 125.273 120.400 -0.042 0.000 2.536 146 K HA 0.171 4.428 4.320 -0.106 0.000 0.269 146 K C -1.555 175.058 176.600 0.021 0.000 0.965 146 K CA -2.013 54.246 56.287 -0.047 0.000 0.860 146 K CB 2.535 35.013 32.500 -0.036 0.000 1.423 146 K HN 0.058 8.295 8.250 -0.022 0.000 0.438 147 R N 2.026 122.550 120.500 0.040 0.000 2.566 147 R HA -0.320 4.280 4.340 0.214 -0.132 0.273 147 R C 0.972 177.298 176.300 0.045 0.000 0.981 147 R CA 1.122 57.283 56.100 0.102 0.000 1.091 147 R CB 0.269 30.609 30.300 0.066 0.000 0.924 147 R HN 0.239 8.501 8.270 -0.013 0.000 0.411 148 K N 0.000 120.422 120.400 0.037 0.000 2.780 148 K HA 0.000 4.323 4.320 0.005 0.000 0.191 148 K CA 0.000 56.292 56.287 0.008 0.000 0.838 148 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 148 K HN 0.000 8.279 8.250 0.049 0.000 0.543