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 2i96_1_A DATA FIRST_RESID 21 DATA SEQUENCE MAEQSDEAVK YYTLEEIQKH NHSKSTWLIL HHKVYDLTKF LEEHPGGEEV DATA SEQUENCE LREQAGGDAT ENFEDVGHST DAREMSKTFI IGELHPDDRP KLNKPPETLI DATA SEQUENCE TTIDSSSS 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 21 M HA 0.000 4.488 4.480 0.013 0.000 0.227 21 M C 0.000 176.301 176.300 0.001 0.000 1.140 21 M CA 0.000 55.303 55.300 0.005 0.000 0.988 21 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 22 A N -0.089 122.735 122.820 0.007 0.000 6.647 22 A HA -0.240 4.084 4.320 0.006 0.000 0.236 22 A C -1.151 176.432 177.584 -0.003 0.000 2.220 22 A CA 0.330 52.370 52.037 0.004 0.000 0.695 22 A CB -0.044 18.959 19.000 0.005 0.000 0.942 22 A HN -0.099 8.059 8.150 0.012 0.000 0.371 23 E N -2.574 117.624 120.200 -0.003 0.000 9.214 23 E HA -0.285 4.061 4.350 -0.006 0.000 0.465 23 E C 1.009 177.605 176.600 -0.007 0.000 1.407 23 E CA 0.522 56.918 56.400 -0.007 0.000 2.446 23 E CB -0.040 29.652 29.700 -0.014 0.000 1.031 23 E HN 0.179 8.539 8.360 -0.001 0.000 0.329 24 Q N -0.106 119.688 119.800 -0.009 0.000 2.014 24 Q HA -0.236 4.101 4.340 -0.005 0.000 0.207 24 Q C 0.425 176.420 176.000 -0.009 0.000 0.993 24 Q CA 2.432 58.230 55.803 -0.008 0.000 0.850 24 Q CB 0.318 29.050 28.738 -0.010 0.000 0.916 24 Q HN 0.562 8.826 8.270 -0.011 0.000 0.417 25 S N -5.274 110.418 115.700 -0.015 0.000 3.984 25 S HA 0.012 4.475 4.470 -0.011 0.000 0.221 25 S C -1.595 172.989 174.600 -0.026 0.000 1.149 25 S CA 0.048 58.238 58.200 -0.017 0.000 0.950 25 S CB 1.638 64.827 63.200 -0.018 0.000 1.216 25 S HN -0.382 7.917 8.310 -0.018 0.000 0.547 26 D N -1.483 118.897 120.400 -0.034 0.000 2.759 26 D HA 0.118 4.727 4.640 -0.052 0.000 0.321 26 D C -1.372 174.899 176.300 -0.049 0.000 1.267 26 D CA -0.728 53.243 54.000 -0.049 0.000 0.933 26 D CB 1.924 42.687 40.800 -0.062 0.000 1.431 26 D HN -0.421 7.931 8.370 -0.031 0.000 0.504 27 E N -0.915 119.247 120.200 -0.062 0.000 3.706 27 E HA 0.012 4.333 4.350 -0.047 0.000 0.266 27 E C -1.327 175.230 176.600 -0.073 0.000 1.251 27 E CA 0.188 56.554 56.400 -0.057 0.000 1.870 27 E CB 1.102 30.774 29.700 -0.046 0.000 1.842 27 E HN 0.135 8.448 8.360 -0.079 0.000 0.862 28 A N -0.358 122.404 122.820 -0.096 0.000 2.616 28 A HA 0.278 4.533 4.320 -0.109 0.000 0.253 28 A C -1.316 176.150 177.584 -0.197 0.000 1.239 28 A CA -0.924 51.037 52.037 -0.126 0.000 0.914 28 A CB 1.529 20.462 19.000 -0.111 0.000 1.454 28 A HN -0.376 7.718 8.150 -0.094 0.000 0.460 29 V N 0.664 120.415 119.914 -0.273 0.000 2.644 29 V HA -0.109 3.831 4.120 -0.299 0.000 0.305 29 V C -0.517 175.247 176.094 -0.551 0.000 1.053 29 V CA -0.174 61.883 62.300 -0.405 0.000 1.186 29 V CB 0.629 32.149 31.823 -0.505 0.000 0.895 29 V HN 0.079 8.127 8.190 -0.236 0.000 0.490 30 K N 8.694 128.838 120.400 -0.427 0.000 2.258 30 K HA 0.157 4.235 4.320 -0.403 0.000 0.284 30 K C -0.956 175.358 176.600 -0.477 0.000 1.051 30 K CA -1.025 55.007 56.287 -0.426 0.000 0.923 30 K CB 0.159 32.466 32.500 -0.321 0.000 1.046 30 K HN 0.252 8.311 8.250 -0.319 0.000 0.474 31 Y N 2.640 122.813 120.300 -0.212 0.000 2.458 31 Y HA 0.115 4.799 4.550 -0.039 -0.157 0.322 31 Y C 0.338 176.056 175.900 -0.302 0.000 1.259 31 Y CA -1.349 56.683 58.100 -0.113 0.000 1.302 31 Y CB 2.007 40.484 38.460 0.028 0.000 1.314 31 Y HN 0.199 8.330 8.280 -0.249 0.000 0.509 32 Y N -1.337 119.143 120.300 0.300 0.000 2.442 32 Y HA 0.252 4.941 4.550 0.231 0.000 0.344 32 Y C -0.847 175.188 175.900 0.226 0.000 0.976 32 Y CA -1.138 57.104 58.100 0.236 0.000 1.040 32 Y CB 4.588 43.154 38.460 0.177 0.000 1.228 32 Y HN -0.013 8.531 8.280 0.440 0.000 0.451 33 T N 1.279 115.973 114.554 0.234 0.000 2.940 33 T HA -0.026 4.413 4.350 -0.054 -0.121 0.309 33 T C 0.968 175.746 174.700 0.131 0.000 1.056 33 T CA 0.339 62.446 62.100 0.012 0.000 1.137 33 T CB 0.325 69.079 68.868 -0.189 0.000 0.976 33 T HN 0.415 8.799 8.240 0.241 0.000 0.547 34 L N 4.086 125.369 121.223 0.100 0.000 2.131 34 L HA -0.261 4.159 4.340 0.133 0.000 0.210 34 L C 1.257 178.160 176.870 0.056 0.000 1.092 34 L CA 3.345 58.243 54.840 0.097 0.000 0.759 34 L CB 0.003 42.106 42.059 0.074 0.000 0.903 34 L HN 0.640 9.315 8.230 0.084 -0.394 0.435 35 E N -3.212 117.000 120.200 0.019 0.000 2.347 35 E HA -0.287 4.058 4.350 -0.009 0.000 0.196 35 E C 1.836 178.420 176.600 -0.026 0.000 1.008 35 E CA 2.737 59.131 56.400 -0.010 0.000 0.852 35 E CB -0.273 29.410 29.700 -0.029 0.000 0.783 35 E HN 0.260 8.581 8.360 0.003 0.041 0.505 36 E N 1.230 121.436 120.200 0.011 0.000 2.132 36 E HA -0.049 4.237 4.350 -0.107 0.000 0.193 36 E C 2.450 179.022 176.600 -0.046 0.000 0.951 36 E CA 1.880 58.271 56.400 -0.016 0.000 0.843 36 E CB 0.061 29.832 29.700 0.118 0.000 0.807 36 E HN -0.355 7.818 8.360 0.056 0.220 0.467 37 I N 1.195 121.864 120.570 0.166 0.000 2.454 37 I HA -0.379 4.038 4.170 0.411 0.000 0.254 37 I C 1.771 177.925 176.117 0.062 0.000 1.156 37 I CA 3.434 64.895 61.300 0.269 0.000 1.433 37 I CB -0.480 37.743 38.000 0.372 0.000 1.082 37 I HN 0.041 8.381 8.210 0.217 0.000 0.432 38 Q N -1.743 118.056 119.800 -0.001 0.000 2.181 38 Q HA -0.301 4.027 4.340 -0.019 0.000 0.205 38 Q C 1.958 177.874 176.000 -0.141 0.000 0.980 38 Q CA 2.658 58.433 55.803 -0.047 0.000 0.862 38 Q CB -0.455 28.262 28.738 -0.034 0.000 0.905 38 Q HN -0.402 7.860 8.270 0.023 0.022 0.429 39 K N -3.898 116.352 120.400 -0.250 0.000 2.444 39 K HA -0.095 4.085 4.320 -0.233 0.000 0.193 39 K C -0.430 175.790 176.600 -0.633 0.000 1.024 39 K CA 0.198 56.265 56.287 -0.367 0.000 1.077 39 K CB 0.011 32.279 32.500 -0.386 0.000 0.833 39 K HN -0.367 7.560 8.250 -0.243 0.177 0.517 40 H N -1.611 117.139 119.070 -0.534 0.000 2.505 40 H HA 0.229 4.221 4.556 -1.004 -0.038 0.260 40 H C -0.907 174.104 175.328 -0.528 0.000 1.168 40 H CA -1.165 54.426 56.048 -0.761 0.000 0.945 40 H CB 0.134 29.263 29.762 -1.055 0.000 1.800 40 H HN -0.560 7.320 8.280 -0.317 0.210 0.586 41 N N -0.096 118.374 118.700 -0.383 0.000 2.251 41 N HA 0.108 4.812 4.740 -0.060 0.000 0.217 41 N C -1.387 174.083 175.510 -0.067 0.000 1.124 41 N CA -0.189 52.775 53.050 -0.144 0.000 0.843 41 N CB 0.345 38.786 38.487 -0.076 0.000 1.024 41 N HN -0.174 7.814 8.380 -0.535 0.070 0.501 42 H N -1.589 117.484 119.070 0.005 0.000 2.908 42 H HA 0.452 5.013 4.556 0.009 0.000 0.350 42 H C 0.733 176.063 175.328 0.002 0.000 1.217 42 H CA -2.381 53.669 56.048 0.003 0.000 1.168 42 H CB 1.449 31.206 29.762 -0.008 0.000 1.891 42 H HN -0.821 7.083 8.280 -0.478 0.090 0.566 43 S N 0.211 116.041 115.700 0.216 0.000 2.401 43 S HA -0.417 4.113 4.470 0.100 0.000 0.236 43 S C 2.152 176.828 174.600 0.127 0.000 1.058 43 S CA 4.130 62.398 58.200 0.114 0.000 1.151 43 S CB -0.326 62.895 63.200 0.035 0.000 1.049 43 S HN 0.394 8.805 8.310 0.170 0.000 0.432 44 K N -0.227 120.239 120.400 0.111 0.000 2.362 44 K HA -0.115 4.218 4.320 0.021 0.000 0.202 44 K C -0.191 176.466 176.600 0.095 0.000 1.045 44 K CA 0.955 57.281 56.287 0.064 0.000 0.936 44 K CB 0.166 32.648 32.500 -0.029 0.000 0.747 44 K HN 0.055 8.319 8.250 0.023 0.000 0.467 45 S N -2.529 113.257 115.700 0.143 0.000 2.511 45 S HA 0.159 4.602 4.470 -0.046 0.000 0.283 45 S C -2.316 172.196 174.600 -0.147 0.000 1.078 45 S CA 0.450 58.598 58.200 -0.087 0.000 0.994 45 S CB 1.316 64.294 63.200 -0.369 0.000 1.171 45 S HN -0.507 7.936 8.310 0.319 0.059 0.444 46 T N 11.252 125.799 114.554 -0.012 0.000 2.788 46 T HA 0.527 5.035 4.350 -0.013 -0.166 0.296 46 T C -1.351 173.515 174.700 0.277 0.000 1.009 46 T CA -0.112 62.030 62.100 0.070 0.000 0.949 46 T CB 1.175 70.117 68.868 0.124 0.000 0.946 46 T HN 0.162 8.442 8.240 0.066 0.000 0.453 47 W N 6.038 127.325 121.300 -0.021 0.000 2.671 47 W HA 0.830 5.651 4.660 0.005 -0.158 0.360 47 W C -0.876 175.645 176.519 0.003 0.000 1.128 47 W CA -2.504 54.834 57.345 -0.012 0.000 1.184 47 W CB 3.054 32.490 29.460 -0.040 0.000 1.415 47 W HN 1.257 9.391 8.180 0.107 0.110 0.604 48 L N -7.622 113.752 121.223 0.251 0.000 2.568 48 L HA 0.533 5.033 4.340 0.117 -0.090 0.257 48 L C -2.355 174.589 176.870 0.124 0.000 1.024 48 L CA -0.500 54.411 54.840 0.118 0.000 0.854 48 L CB 3.793 45.847 42.059 -0.009 0.000 1.460 48 L HN 0.369 8.750 8.230 0.250 0.000 0.409 49 I N -1.741 118.863 120.570 0.057 0.000 2.439 49 I HA 0.568 5.048 4.170 0.170 -0.208 0.283 49 I C 0.186 176.268 176.117 -0.058 0.000 1.023 49 I CA -1.041 60.299 61.300 0.068 0.000 1.100 49 I CB 1.838 39.883 38.000 0.076 0.000 1.238 49 I HN 0.449 8.671 8.210 0.020 0.000 0.445 50 L N 7.189 128.354 121.223 -0.097 0.000 2.131 50 L HA -0.191 3.945 4.340 -0.340 0.000 0.206 50 L C 0.069 176.768 176.870 -0.285 0.000 1.087 50 L CA 2.931 57.603 54.840 -0.280 0.000 0.767 50 L CB 0.389 42.173 42.059 -0.458 0.000 0.917 50 L HN 0.417 8.672 8.230 0.040 0.000 0.441 51 H N -7.921 111.127 119.070 -0.037 0.000 2.147 51 H HA 0.115 4.646 4.556 -0.043 0.000 0.148 51 H C -0.607 174.723 175.328 0.003 0.000 0.912 51 H CA 1.111 57.149 56.048 -0.018 0.000 0.710 51 H CB 2.627 32.391 29.762 0.002 0.000 0.699 51 H HN -0.352 7.992 8.280 0.107 0.000 0.385 52 H N -3.258 115.913 119.070 0.168 0.000 2.192 52 H HA 0.079 4.703 4.556 0.114 0.000 0.176 52 H C -1.267 174.128 175.328 0.111 0.000 0.901 52 H CA 0.332 56.454 56.048 0.124 0.000 0.923 52 H CB 2.546 32.368 29.762 0.101 0.000 1.057 52 H HN -0.177 8.283 8.280 0.300 0.000 0.394 53 K N 0.443 121.002 120.400 0.264 0.000 2.185 53 K HA 0.009 4.476 4.320 0.080 -0.099 0.271 53 K C -1.339 175.344 176.600 0.137 0.000 1.013 53 K CA 0.435 56.784 56.287 0.103 0.000 0.943 53 K CB 0.941 33.395 32.500 -0.077 0.000 0.998 53 K HN -0.385 8.038 8.250 0.287 0.000 0.468 54 V N 2.254 122.174 119.914 0.010 0.000 2.481 54 V HA 0.655 5.088 4.120 0.171 -0.210 0.286 54 V C -1.516 174.477 176.094 -0.168 0.000 1.042 54 V CA -2.044 60.259 62.300 0.006 0.000 0.928 54 V CB 2.349 34.110 31.823 -0.103 0.000 0.986 54 V HN 0.231 8.289 8.190 -0.032 0.113 0.462 55 Y N 6.552 126.740 120.300 -0.187 0.000 2.650 55 Y HA 0.736 5.335 4.550 -0.194 -0.165 0.331 55 Y C -0.851 174.926 175.900 -0.205 0.000 1.082 55 Y CA -2.315 55.678 58.100 -0.177 0.000 1.171 55 Y CB 3.719 42.116 38.460 -0.105 0.000 1.326 55 Y HN 1.013 9.356 8.280 0.286 0.108 0.513 56 D N -1.234 119.209 120.400 0.072 0.000 2.619 56 D HA 0.536 5.553 4.640 0.352 -0.166 0.241 56 D C -1.238 175.280 176.300 0.363 0.000 1.087 56 D CA -1.663 52.470 54.000 0.220 0.000 0.851 56 D CB 3.405 44.314 40.800 0.183 0.000 1.474 56 D HN -0.238 8.193 8.370 0.102 0.000 0.478 57 L N 1.593 123.089 121.223 0.455 0.000 3.358 57 L HA 0.486 5.447 4.340 1.035 0.000 0.301 57 L C 0.915 178.087 176.870 0.503 0.000 1.276 57 L CA -1.074 54.130 54.840 0.607 0.000 1.028 57 L CB 0.629 42.855 42.059 0.278 0.000 1.421 57 L HN 0.940 9.305 8.230 0.408 0.109 0.604 58 T N 2.876 117.662 114.554 0.388 0.000 2.737 58 T HA -0.371 4.069 4.350 0.149 0.000 0.269 58 T C 0.968 175.699 174.700 0.051 0.000 1.040 58 T CA 4.770 66.973 62.100 0.171 0.000 1.142 58 T CB -0.107 68.835 68.868 0.124 0.000 0.861 58 T HN 0.371 9.290 8.240 0.475 -0.394 0.456 59 K N -1.931 118.401 120.400 -0.113 0.000 2.352 59 K HA 0.126 4.372 4.320 -0.124 0.000 0.194 59 K C 1.101 177.570 176.600 -0.218 0.000 1.038 59 K CA -0.345 55.782 56.287 -0.266 0.000 1.023 59 K CB 0.459 32.678 32.500 -0.468 0.000 0.840 59 K HN -0.093 8.060 8.250 -0.158 0.002 0.519 60 F N 0.061 120.098 119.950 0.144 0.000 2.748 60 F HA -0.115 4.531 4.527 0.198 0.000 0.299 60 F C 1.152 177.046 175.800 0.157 0.000 1.154 60 F CA 1.806 59.926 58.000 0.199 0.000 1.446 60 F CB -0.555 38.653 39.000 0.346 0.000 1.112 60 F HN -0.854 7.352 8.300 0.156 0.188 0.584 61 L N -2.008 119.362 121.223 0.245 0.000 2.129 61 L HA -0.529 3.921 4.340 0.183 0.000 0.212 61 L C 1.546 178.517 176.870 0.169 0.000 1.087 61 L CA 3.137 58.085 54.840 0.181 0.000 0.757 61 L CB -0.880 41.253 42.059 0.123 0.000 0.896 61 L HN -0.237 8.010 8.230 0.193 0.098 0.434 62 E N -5.518 114.768 120.200 0.144 0.000 2.276 62 E HA -0.070 4.342 4.350 0.104 0.000 0.193 62 E C 1.051 177.732 176.600 0.136 0.000 0.983 62 E CA 1.324 57.792 56.400 0.113 0.000 0.861 62 E CB -0.210 29.531 29.700 0.070 0.000 0.817 62 E HN -0.674 7.723 8.360 0.132 0.043 0.485 63 E N -1.708 118.605 120.200 0.189 0.000 2.274 63 E HA -0.114 4.326 4.350 0.150 0.000 0.194 63 E C 0.197 176.933 176.600 0.227 0.000 0.996 63 E CA 0.824 57.349 56.400 0.208 0.000 0.840 63 E CB 0.346 30.220 29.700 0.290 0.000 0.772 63 E HN -0.567 7.801 8.360 0.214 0.120 0.491 64 H N 2.457 121.603 119.070 0.127 0.000 2.562 64 H HA 0.353 4.957 4.556 0.079 0.000 0.314 64 H C -2.164 173.201 175.328 0.062 0.000 1.079 64 H CA -2.254 53.844 56.048 0.084 0.000 1.349 64 H CB 1.589 31.390 29.762 0.065 0.000 1.432 64 H HN -0.653 7.773 8.280 0.325 0.049 0.479 65 P HA -0.103 4.249 4.420 -0.115 0.000 0.253 65 P C -0.536 176.606 177.300 -0.264 0.000 1.170 65 P CA 0.816 63.765 63.100 -0.252 0.000 0.806 65 P CB -0.087 31.462 31.700 -0.251 0.000 0.775 66 G N 3.471 112.218 108.800 -0.088 0.000 2.351 66 G HA2 -0.294 3.667 3.960 0.001 0.000 0.297 66 G HA3 -0.294 3.638 3.960 -0.047 0.000 0.297 66 G C -1.016 173.913 174.900 0.049 0.000 1.054 66 G CA 0.032 45.115 45.100 -0.027 0.000 1.123 66 G HN 0.146 8.407 8.290 -0.048 0.000 0.512 67 G N -0.875 108.009 108.800 0.139 0.000 3.434 67 G HA2 0.301 4.425 3.960 0.273 0.000 0.197 67 G HA3 0.301 4.500 3.960 0.399 0.000 0.197 67 G C -0.692 174.292 174.900 0.140 0.000 1.559 67 G CA -0.924 44.328 45.100 0.254 0.000 0.852 67 G HN -0.604 7.750 8.290 0.107 0.000 0.682 68 E N -0.259 120.020 120.200 0.133 0.000 3.996 68 E HA -0.647 3.760 4.350 0.095 0.000 0.219 68 E C 1.591 178.235 176.600 0.073 0.000 1.257 68 E CA 3.017 59.472 56.400 0.093 0.000 2.137 68 E CB -0.862 28.883 29.700 0.076 0.000 1.853 68 E HN -0.346 8.112 8.360 0.163 0.000 0.288 69 E N -0.635 119.602 120.200 0.062 0.000 2.031 69 E HA -0.232 4.145 4.350 0.045 0.000 0.193 69 E C 2.323 178.952 176.600 0.048 0.000 0.994 69 E CA 2.556 58.985 56.400 0.048 0.000 0.800 69 E CB 0.154 29.877 29.700 0.038 0.000 0.752 69 E HN -0.228 8.146 8.360 0.062 0.023 0.447 70 V N -5.359 114.587 119.914 0.054 0.000 3.380 70 V HA -0.138 4.005 4.120 0.037 0.000 0.268 70 V C 0.545 176.668 176.094 0.049 0.000 1.168 70 V CA 1.833 64.162 62.300 0.049 0.000 1.156 70 V CB -0.570 31.284 31.823 0.052 0.000 0.785 70 V HN -0.710 7.517 8.190 0.063 0.000 0.487 71 L N -2.115 119.141 121.223 0.055 0.000 2.068 71 L HA -0.159 4.194 4.340 0.021 0.000 0.204 71 L C 2.152 179.040 176.870 0.030 0.000 1.076 71 L CA 2.473 57.333 54.840 0.035 0.000 0.753 71 L CB -0.390 41.690 42.059 0.035 0.000 0.910 71 L HN -0.958 7.245 8.230 0.066 0.066 0.439 72 R N -3.126 117.399 120.500 0.041 0.000 2.159 72 R HA -0.336 4.030 4.340 0.045 0.000 0.237 72 R C 1.290 177.608 176.300 0.030 0.000 1.131 72 R CA 2.605 58.730 56.100 0.042 0.000 0.982 72 R CB -0.256 30.075 30.300 0.052 0.000 0.868 72 R HN -0.749 7.550 8.270 0.048 0.000 0.453 73 E N -4.082 116.133 120.200 0.025 0.000 2.216 73 E HA -0.166 4.195 4.350 0.018 0.000 0.192 73 E C 1.023 177.629 176.600 0.010 0.000 0.988 73 E CA 1.435 57.846 56.400 0.017 0.000 0.834 73 E CB -0.222 29.489 29.700 0.017 0.000 0.772 73 E HN -0.080 8.247 8.360 0.028 0.050 0.479 74 Q N -4.032 115.773 119.800 0.008 0.000 2.246 74 Q HA 0.172 4.508 4.340 -0.006 0.000 0.222 74 Q C -0.594 175.402 176.000 -0.007 0.000 0.851 74 Q CA -0.607 55.193 55.803 -0.004 0.000 0.945 74 Q CB 1.444 30.178 28.738 -0.007 0.000 1.122 74 Q HN -0.261 7.855 8.270 0.012 0.162 0.508 75 A N -2.323 120.501 122.820 0.006 0.000 2.271 75 A HA 0.064 4.394 4.320 0.016 0.000 0.288 75 A C 0.796 178.397 177.584 0.029 0.000 1.094 75 A CA -0.229 51.821 52.037 0.022 0.000 0.828 75 A CB 0.832 19.854 19.000 0.035 0.000 1.091 75 A HN -0.658 7.327 8.150 0.011 0.171 0.493 76 G N 2.024 110.864 108.800 0.067 0.000 2.458 76 G HA2 -0.352 3.827 3.960 0.126 0.000 0.237 76 G HA3 -0.352 3.618 3.960 0.017 0.000 0.237 76 G C -0.793 174.146 174.900 0.066 0.000 1.113 76 G CA 0.992 46.133 45.100 0.068 0.000 0.655 76 G HN 0.692 8.924 8.290 0.105 0.121 0.513 77 G N -1.525 107.295 108.800 0.034 0.000 3.175 77 G HA2 0.133 4.114 3.960 0.035 0.000 0.153 77 G HA3 0.133 4.097 3.960 0.007 0.000 0.153 77 G C -2.331 172.568 174.900 -0.003 0.000 1.216 77 G CA -1.887 43.225 45.100 0.020 0.000 0.943 77 G HN -0.619 7.561 8.290 0.022 0.123 0.611 78 D N 0.671 121.052 120.400 -0.032 0.000 2.350 78 D HA 0.320 5.205 4.640 -0.090 -0.299 0.249 78 D C -1.028 175.224 176.300 -0.080 0.000 1.119 78 D CA 0.562 54.515 54.000 -0.078 0.000 0.886 78 D CB 1.200 41.938 40.800 -0.102 0.000 1.195 78 D HN -0.233 8.121 8.370 -0.026 0.000 0.437 79 A N 4.574 127.324 122.820 -0.118 0.000 2.545 79 A HA 0.336 4.624 4.320 -0.054 0.000 0.263 79 A C -0.121 177.416 177.584 -0.078 0.000 1.202 79 A CA -0.362 51.621 52.037 -0.089 0.000 0.959 79 A CB 1.358 20.296 19.000 -0.103 0.000 1.124 79 A HN 0.441 8.493 8.150 -0.164 0.000 0.543 80 T N 1.410 115.878 114.554 -0.143 0.000 3.148 80 T HA -0.260 4.104 4.350 0.024 0.000 0.253 80 T C 0.819 175.552 174.700 0.055 0.000 1.134 80 T CA 1.639 63.690 62.100 -0.082 0.000 1.051 80 T CB -0.302 68.334 68.868 -0.386 0.000 0.959 80 T HN 0.059 8.466 8.240 -0.197 -0.285 0.525 81 E N 2.770 122.977 120.200 0.012 0.000 2.035 81 E HA -0.481 3.883 4.350 0.023 0.000 0.204 81 E C 1.576 178.213 176.600 0.060 0.000 1.025 81 E CA 3.782 60.199 56.400 0.029 0.000 0.835 81 E CB -0.385 29.320 29.700 0.009 0.000 0.764 81 E HN 0.015 8.290 8.360 -0.026 0.070 0.457 82 N N -2.003 116.735 118.700 0.064 0.000 2.459 82 N HA -0.203 4.542 4.740 0.008 0.000 0.181 82 N C 1.941 177.487 175.510 0.060 0.000 1.046 82 N CA 2.402 55.475 53.050 0.038 0.000 0.904 82 N CB 0.066 38.564 38.487 0.017 0.000 0.964 82 N HN -0.265 8.150 8.380 0.058 0.000 0.444 83 F N 0.609 120.565 119.950 0.010 0.000 2.270 83 F HA -0.040 4.561 4.527 0.122 0.000 0.295 83 F C 0.525 176.376 175.800 0.085 0.000 1.087 83 F CA 2.267 60.320 58.000 0.088 0.000 1.365 83 F CB 0.810 39.875 39.000 0.109 0.000 1.056 83 F HN -0.320 7.935 8.300 0.265 0.204 0.506 84 E N -1.638 118.718 120.200 0.260 0.000 2.158 84 E HA -0.222 4.267 4.350 0.232 0.000 0.191 84 E C 1.412 178.047 176.600 0.058 0.000 0.982 84 E CA 2.335 58.846 56.400 0.185 0.000 0.823 84 E CB -0.358 29.453 29.700 0.185 0.000 0.766 84 E HN 0.203 8.625 8.360 0.262 0.096 0.468 85 D N -1.345 119.072 120.400 0.029 0.000 2.106 85 D HA -0.102 4.541 4.640 0.005 0.000 0.203 85 D C 1.732 178.006 176.300 -0.044 0.000 0.977 85 D CA 2.290 56.287 54.000 -0.004 0.000 0.844 85 D CB 0.674 41.471 40.800 -0.004 0.000 1.002 85 D HN -0.658 7.716 8.370 0.050 0.026 0.461 86 V N -2.688 117.177 119.914 -0.082 0.000 2.599 86 V HA -0.083 3.982 4.120 -0.091 0.000 0.245 86 V C 0.500 176.496 176.094 -0.163 0.000 1.046 86 V CA 0.999 63.226 62.300 -0.122 0.000 1.065 86 V CB 0.807 32.533 31.823 -0.162 0.000 0.703 86 V HN -0.553 7.592 8.190 -0.075 0.000 0.464 87 G N -4.013 104.641 108.800 -0.243 0.000 2.179 87 G HA2 -0.326 3.537 3.960 -0.505 0.000 0.260 87 G HA3 -0.326 3.505 3.960 -0.216 0.000 0.260 87 G C -0.301 174.400 174.900 -0.332 0.000 0.977 87 G CA 0.242 45.138 45.100 -0.339 0.000 0.641 87 G HN -0.561 7.501 8.290 -0.237 0.085 0.533 88 H N -1.522 117.345 119.070 -0.338 0.000 1.452 88 H HA -0.285 4.183 4.556 -0.147 0.000 0.090 88 H C -1.125 174.111 175.328 -0.153 0.000 2.870 88 H CA 1.229 57.144 56.048 -0.223 0.000 1.901 88 H CB -0.457 29.160 29.762 -0.243 0.000 2.257 88 H HN 0.029 8.045 8.280 -0.319 0.073 0.961 89 S N -2.781 112.967 115.700 0.081 0.000 2.720 89 S HA 0.311 4.775 4.470 -0.010 0.000 0.287 89 S C -0.147 174.462 174.600 0.014 0.000 1.168 89 S CA -0.787 57.424 58.200 0.017 0.000 0.832 89 S CB 2.607 65.816 63.200 0.014 0.000 1.166 89 S HN -0.321 8.090 8.310 0.169 0.000 0.493 90 T N 2.481 117.041 114.554 0.009 0.000 2.721 90 T HA -0.419 3.938 4.350 0.011 0.000 0.268 90 T C 1.439 176.150 174.700 0.018 0.000 1.038 90 T CA 4.245 66.353 62.100 0.012 0.000 1.145 90 T CB -0.466 68.409 68.868 0.013 0.000 0.858 90 T HN 0.425 8.668 8.240 0.006 0.000 0.459 91 D N 1.483 121.897 120.400 0.023 0.000 2.133 91 D HA -0.342 4.317 4.640 0.031 0.000 0.192 91 D C 1.229 177.540 176.300 0.020 0.000 1.001 91 D CA 3.409 57.427 54.000 0.029 0.000 0.844 91 D CB -0.805 40.017 40.800 0.036 0.000 0.944 91 D HN 0.111 8.473 8.370 0.023 0.023 0.447 92 A N -2.520 120.295 122.820 -0.009 0.000 2.119 92 A HA 0.022 4.299 4.320 -0.070 0.000 0.216 92 A C 1.128 178.680 177.584 -0.052 0.000 1.152 92 A CA 1.987 53.970 52.037 -0.090 0.000 0.708 92 A CB -0.364 18.454 19.000 -0.304 0.000 0.805 92 A HN -0.223 7.909 8.150 0.004 0.020 0.460 93 R N -3.602 116.902 120.500 0.007 0.000 2.193 93 R HA -0.167 4.232 4.340 0.098 0.000 0.213 93 R C 0.539 176.875 176.300 0.060 0.000 1.055 93 R CA 2.466 58.601 56.100 0.059 0.000 0.995 93 R CB -0.031 30.305 30.300 0.060 0.000 0.893 93 R HN -0.458 7.659 8.270 0.005 0.156 0.459 94 E N -2.294 117.935 120.200 0.049 0.000 2.330 94 E HA 0.021 4.402 4.350 0.052 0.000 0.200 94 E C 1.428 178.074 176.600 0.075 0.000 0.922 94 E CA 0.804 57.236 56.400 0.054 0.000 0.935 94 E CB 0.827 30.552 29.700 0.043 0.000 0.917 94 E HN -0.738 7.473 8.360 0.037 0.172 0.491 95 M N -0.418 119.234 119.600 0.086 0.000 2.388 95 M HA -0.077 4.488 4.480 0.142 0.000 0.265 95 M C 0.753 177.208 176.300 0.258 0.000 1.088 95 M CA 2.870 58.258 55.300 0.147 0.000 1.134 95 M CB 0.649 33.328 32.600 0.130 0.000 1.384 95 M HN -0.572 7.754 8.290 0.060 0.000 0.447 96 S N -1.241 114.562 115.700 0.171 0.000 2.515 96 S HA -0.160 4.435 4.470 0.209 0.000 0.231 96 S C 1.828 176.658 174.600 0.383 0.000 0.987 96 S CA 2.344 60.686 58.200 0.236 0.000 0.936 96 S CB -0.345 62.885 63.200 0.049 0.000 0.766 96 S HN -0.146 8.181 8.310 0.096 0.041 0.528 97 K N 2.559 123.084 120.400 0.208 0.000 2.147 97 K HA -0.179 4.178 4.320 0.061 0.000 0.205 97 K C 1.403 178.011 176.600 0.013 0.000 1.049 97 K CA 2.588 58.925 56.287 0.083 0.000 0.936 97 K CB -0.181 32.347 32.500 0.046 0.000 0.722 97 K HN -0.228 8.038 8.250 0.182 0.093 0.446 98 T N -3.175 111.386 114.554 0.012 0.000 3.107 98 T HA 0.057 4.331 4.350 -0.127 0.000 0.249 98 T C 0.257 174.777 174.700 -0.301 0.000 1.096 98 T CA 0.586 62.597 62.100 -0.148 0.000 1.012 98 T CB 0.437 69.190 68.868 -0.192 0.000 0.977 98 T HN -0.614 7.660 8.240 0.100 0.026 0.527 99 F N 0.243 120.081 119.950 -0.186 0.000 2.664 99 F HA -0.015 4.295 4.527 -0.362 0.000 0.296 99 F C -0.331 175.277 175.800 -0.320 0.000 1.125 99 F CA 1.553 59.405 58.000 -0.246 0.000 1.444 99 F CB 1.430 40.363 39.000 -0.112 0.000 1.114 99 F HN -0.461 7.782 8.300 0.248 0.206 0.576 100 I N -0.025 120.359 120.570 -0.311 0.000 2.406 100 I HA -0.167 3.475 4.170 -1.096 -0.130 0.293 100 I C 0.741 176.635 176.117 -0.371 0.000 1.101 100 I CA 0.476 61.394 61.300 -0.636 0.000 1.334 100 I CB -0.804 36.847 38.000 -0.580 0.000 1.421 100 I HN -0.849 7.204 8.210 -0.175 0.052 0.513 101 I N 1.830 122.182 120.570 -0.364 0.000 2.716 101 I HA 0.004 4.059 4.170 -0.191 0.000 0.259 101 I C -0.341 175.699 176.117 -0.128 0.000 1.172 101 I CA 0.140 61.291 61.300 -0.247 0.000 1.478 101 I CB 0.664 38.442 38.000 -0.369 0.000 1.104 101 I HN 0.142 8.083 8.210 -0.448 0.000 0.439 102 G N -2.250 106.461 108.800 -0.147 0.000 2.348 102 G HA2 0.082 3.966 3.960 -0.127 0.000 0.296 102 G HA3 0.082 4.161 3.960 0.024 -0.104 0.296 102 G C -2.342 172.532 174.900 -0.044 0.000 1.258 102 G CA 0.070 45.129 45.100 -0.068 0.000 0.868 102 G HN -0.844 7.294 8.290 -0.254 0.000 0.488 103 E N -1.507 118.698 120.200 0.009 0.000 2.446 103 E HA 0.422 4.826 4.350 0.091 0.000 0.251 103 E C -1.148 175.624 176.600 0.287 0.000 1.087 103 E CA -1.973 54.498 56.400 0.119 0.000 0.937 103 E CB 3.229 32.992 29.700 0.105 0.000 1.254 103 E HN -0.107 8.219 8.360 -0.057 0.000 0.479 104 L N -0.255 121.185 121.223 0.362 0.000 2.357 104 L HA 0.078 4.739 4.340 0.351 -0.110 0.273 104 L C -0.765 176.310 176.870 0.342 0.000 1.080 104 L CA -1.244 53.805 54.840 0.349 0.000 0.803 104 L CB 1.771 43.992 42.059 0.270 0.000 1.174 104 L HN -0.289 8.176 8.230 0.392 0.000 0.443 105 H N 5.624 124.778 119.070 0.140 0.000 2.983 105 H HA -0.039 4.364 4.556 -0.255 0.000 0.361 105 H C -0.349 174.817 175.328 -0.269 0.000 1.145 105 H CA 1.236 57.216 56.048 -0.113 0.000 1.404 105 H CB 1.116 30.870 29.762 -0.012 0.000 1.356 105 H HN 0.376 8.807 8.280 0.380 0.077 0.612 106 P HA -0.172 4.046 4.420 -0.418 -0.048 0.238 106 P C -0.487 176.699 177.300 -0.189 0.000 1.175 106 P CA 1.550 64.338 63.100 -0.521 0.000 0.757 106 P CB -0.393 30.923 31.700 -0.639 0.000 0.839 107 D N -2.859 117.525 120.400 -0.027 0.000 2.219 107 D HA -0.203 4.467 4.640 0.050 0.000 0.205 107 D C 0.594 176.904 176.300 0.016 0.000 0.970 107 D CA 2.571 56.605 54.000 0.057 0.000 0.851 107 D CB -0.283 40.594 40.800 0.128 0.000 0.943 107 D HN 0.047 8.269 8.370 0.015 0.158 0.488 108 D N -2.703 117.702 120.400 0.008 0.000 2.448 108 D HA 0.106 4.738 4.640 -0.013 0.000 0.256 108 D C 0.591 176.917 176.300 0.043 0.000 1.108 108 D CA 0.242 54.242 54.000 0.001 0.000 0.848 108 D CB 1.149 41.936 40.800 -0.021 0.000 1.281 108 D HN -0.110 8.118 8.370 0.001 0.143 0.509 109 R N -0.126 120.400 120.500 0.044 0.000 2.073 109 R HA -0.132 4.441 4.340 0.389 0.000 0.234 109 R C -0.886 175.459 176.300 0.075 0.000 1.134 109 R CA 2.083 58.254 56.100 0.118 0.000 0.952 109 R CB -1.482 28.776 30.300 -0.071 0.000 0.850 109 R HN -0.567 7.563 8.270 -0.045 0.114 0.433 110 P HA 0.176 4.608 4.420 0.020 0.000 0.224 110 P C -0.004 177.303 177.300 0.012 0.000 1.159 110 P CA 0.256 63.359 63.100 0.004 0.000 0.824 110 P CB 0.234 31.919 31.700 -0.026 0.000 0.833 111 K N -5.342 115.060 120.400 0.003 0.000 10.031 111 K HA -0.433 3.884 4.320 -0.005 0.000 0.514 111 K C -0.007 176.592 176.600 -0.001 0.000 0.374 111 K CA 2.735 59.023 56.287 0.000 0.000 1.951 111 K CB -1.548 30.955 32.500 0.005 0.000 0.736 111 K HN 0.195 8.441 8.250 -0.006 0.000 1.121 112 L N -3.379 117.845 121.223 0.002 0.000 3.569 112 L HA 0.123 4.463 4.340 -0.001 0.000 0.178 112 L C 1.063 177.932 176.870 -0.001 0.000 1.286 112 L CA 1.416 56.257 54.840 0.001 0.000 0.952 112 L CB 0.670 42.732 42.059 0.004 0.000 1.540 112 L HN 0.118 8.280 8.230 0.007 0.072 0.661 113 N N -2.590 116.110 118.700 0.001 0.000 2.171 113 N HA 0.121 4.859 4.740 -0.004 0.000 0.212 113 N C -1.392 174.119 175.510 0.001 0.000 1.184 113 N CA -0.446 52.604 53.050 -0.000 0.000 0.888 113 N CB 0.819 39.307 38.487 0.001 0.000 1.038 113 N HN -0.182 8.200 8.380 0.005 0.000 0.517 114 K N -0.073 120.331 120.400 0.007 0.000 6.958 114 K HA -0.282 4.162 4.320 0.023 -0.110 0.778 114 K C -3.147 173.462 176.600 0.014 0.000 2.415 114 K CA -0.227 56.068 56.287 0.013 0.000 1.749 114 K CB 0.151 32.656 32.500 0.008 0.000 2.102 114 K HN -0.652 7.532 8.250 0.008 0.070 0.285 115 P HA 0.029 4.458 4.420 0.014 0.000 0.253 115 P C -1.678 175.628 177.300 0.011 0.000 1.159 115 P CA -0.579 62.532 63.100 0.017 0.000 0.779 115 P CB 0.094 31.808 31.700 0.023 0.000 0.745 116 P HA 0.017 4.440 4.420 0.004 0.000 0.216 116 P C -0.264 177.038 177.300 0.004 0.000 1.156 116 P CA 1.028 64.131 63.100 0.005 0.000 0.855 116 P CB 0.834 32.536 31.700 0.004 0.000 0.786 117 E N -0.251 119.952 120.200 0.005 0.000 3.037 117 E HA 0.202 4.554 4.350 0.003 0.000 0.220 117 E C -1.565 175.038 176.600 0.005 0.000 1.142 117 E CA -0.813 55.589 56.400 0.004 0.000 0.888 117 E CB -0.180 29.521 29.700 0.003 0.000 1.329 117 E HN 0.122 8.485 8.360 0.006 0.000 0.409 118 T N -0.180 114.378 114.554 0.006 0.000 0.541 118 T HA -0.269 4.085 4.350 0.007 0.000 0.774 118 T C -0.187 174.519 174.700 0.011 0.000 0.992 118 T CA 0.526 62.630 62.100 0.007 0.000 4.077 118 T CB 0.263 69.135 68.868 0.006 0.000 2.303 118 T HN -0.047 8.196 8.240 0.005 0.000 0.398 119 L N -0.696 120.535 121.223 0.013 0.000 1.932 119 L HA -0.204 4.148 4.340 0.020 0.000 0.217 119 L C 0.804 177.682 176.870 0.014 0.000 1.077 119 L CA 2.315 57.165 54.840 0.017 0.000 0.765 119 L CB -0.412 41.658 42.059 0.019 0.000 0.888 119 L HN 0.155 8.392 8.230 0.012 0.000 0.433 120 I N -5.877 114.700 120.570 0.012 0.000 4.199 120 I HA 0.143 4.319 4.170 0.010 0.000 0.258 120 I C 0.044 176.166 176.117 0.008 0.000 0.703 120 I CA -0.418 60.888 61.300 0.010 0.000 2.772 120 I CB -0.338 37.669 38.000 0.011 0.000 1.497 120 I HN -0.620 7.597 8.210 0.012 0.000 0.518 121 T N 1.090 115.648 114.554 0.008 0.000 3.703 121 T HA -0.266 4.196 4.350 0.006 -0.109 0.363 121 T C -1.029 173.674 174.700 0.005 0.000 0.761 121 T CA 0.904 63.008 62.100 0.006 0.000 1.855 121 T CB -0.554 68.317 68.868 0.006 0.000 1.827 121 T HN -0.046 8.199 8.240 0.009 0.000 0.732 122 T N -2.529 112.029 114.554 0.006 0.000 2.794 122 T HA -0.085 4.268 4.350 0.005 0.000 0.296 122 T C 0.708 175.411 174.700 0.004 0.000 0.949 122 T CA -0.197 61.906 62.100 0.005 0.000 1.101 122 T CB 0.415 69.286 68.868 0.005 0.000 0.905 122 T HN -0.494 7.725 8.240 0.006 0.025 0.516 123 I N 5.131 125.704 120.570 0.004 0.000 6.373 123 I HA -0.418 3.754 4.170 0.003 0.000 0.126 123 I C -1.545 174.574 176.117 0.003 0.000 1.554 123 I CA 0.654 61.956 61.300 0.003 0.000 2.468 123 I CB -0.470 37.532 38.000 0.003 0.000 2.951 123 I HN 0.558 8.770 8.210 0.004 0.000 0.282 124 D N 4.850 125.252 120.400 0.004 0.000 2.551 124 D HA 0.064 4.706 4.640 0.004 0.000 0.223 124 D C -0.117 176.185 176.300 0.003 0.000 1.144 124 D CA 0.552 54.554 54.000 0.004 0.000 1.025 124 D CB -1.308 39.494 40.800 0.004 0.000 1.085 124 D HN 0.353 8.725 8.370 0.003 0.000 0.506 125 S N 1.840 117.542 115.700 0.003 0.000 3.686 125 S HA -0.478 3.993 4.470 0.003 0.000 0.247 125 S C -0.381 174.221 174.600 0.002 0.000 1.674 125 S CA 2.492 60.693 58.200 0.003 0.000 3.746 125 S CB -0.701 62.501 63.200 0.003 0.000 0.692 125 S HN 0.292 8.565 8.310 0.003 0.039 0.466 126 S N 1.431 117.132 115.700 0.002 0.000 2.694 126 S HA 0.286 4.757 4.470 0.002 0.000 0.286 126 S C -0.824 173.777 174.600 0.002 0.000 1.080 126 S CA -0.300 57.901 58.200 0.002 0.000 0.953 126 S CB 1.308 64.509 63.200 0.002 0.000 1.313 126 S HN -0.174 8.089 8.310 0.002 0.048 0.555 127 S N 1.255 116.956 115.700 0.002 0.000 2.558 127 S HA 0.004 4.475 4.470 0.001 0.000 0.287 127 S C -0.160 174.441 174.600 0.002 0.000 1.321 127 S CA 0.536 58.737 58.200 0.001 0.000 1.048 127 S CB 0.429 63.629 63.200 0.001 0.000 0.844 127 S HN -0.110 8.200 8.310 0.001 0.000 0.512 128 S N 0.000 115.701 115.700 0.002 0.000 2.498 128 S HA 0.000 4.471 4.470 0.002 0.000 0.327 128 S CA 0.000 58.201 58.200 0.002 0.000 1.107 128 S CB 0.000 63.201 63.200 0.002 0.000 0.593 128 S HN 0.000 8.311 8.310 0.002 0.000 0.517