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 2k9l_1_A DATA FIRST_RESID 60 DATA SEQUENCE KETVPYQIPY TPSELEELQQ NIKLELEGKE QELALELLNY LNEKGFLSKS DATA SEQUENCE VEEISDVLRC SVEELEKVRQ KVLRLE 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 60 K HA 0.000 4.326 4.320 0.010 0.000 0.000 60 K C 0.000 176.606 176.600 0.010 0.000 0.000 60 K CA 0.000 56.294 56.287 0.011 0.000 0.000 60 K CB 0.000 32.509 32.500 0.015 0.000 0.000 61 E N 2.895 123.101 120.200 0.009 0.000 2.034 61 E HA -0.017 4.337 4.350 0.007 0.000 0.192 61 E C 0.205 176.811 176.600 0.010 0.000 0.963 61 E CA 0.389 56.794 56.400 0.008 0.000 0.831 61 E CB 0.430 30.134 29.700 0.006 0.000 0.801 61 E HN 0.373 8.737 8.360 0.008 0.000 0.463 62 T N -0.701 113.861 114.554 0.013 0.000 2.748 62 T HA -0.113 4.245 4.350 0.014 0.000 0.304 62 T C 0.112 174.826 174.700 0.023 0.000 1.041 62 T CA -0.292 61.819 62.100 0.017 0.000 1.033 62 T CB 0.753 69.633 68.868 0.021 0.000 0.995 62 T HN -0.438 7.809 8.240 0.011 0.000 0.536 63 V N -2.905 117.025 119.914 0.025 0.000 3.139 63 V HA 0.111 4.243 4.120 0.019 0.000 0.307 63 V C -0.813 175.312 176.094 0.051 0.000 1.095 63 V CA -1.613 60.703 62.300 0.027 0.000 1.160 63 V CB -0.379 31.453 31.823 0.014 0.000 1.003 63 V HN 0.131 8.335 8.190 0.023 0.000 0.489 64 P HA 0.095 4.569 4.420 0.089 0.000 0.296 64 P C -1.509 175.878 177.300 0.145 0.000 1.295 64 P CA -0.211 62.939 63.100 0.084 0.000 0.754 64 P CB 0.725 32.460 31.700 0.058 0.000 1.311 65 Y N -2.671 117.619 120.300 -0.017 0.000 2.430 65 Y HA 0.091 4.625 4.550 -0.026 0.000 0.254 65 Y C -1.021 174.857 175.900 -0.037 0.000 1.088 65 Y CA 0.871 58.956 58.100 -0.025 0.000 1.267 65 Y CB 1.594 40.041 38.460 -0.022 0.000 1.204 65 Y HN -0.150 8.246 8.280 0.194 0.000 0.515 66 Q N -2.239 117.585 119.800 0.040 0.000 2.217 66 Q HA 0.022 4.306 4.340 -0.092 0.000 0.226 66 Q C -1.526 174.440 176.000 -0.057 0.000 0.875 66 Q CA -0.714 55.070 55.803 -0.032 0.000 0.974 66 Q CB -0.099 28.649 28.738 0.017 0.000 1.079 66 Q HN -0.237 8.088 8.270 0.093 0.000 0.463 67 I N -0.714 119.792 120.570 -0.108 0.000 2.498 67 I HA 0.273 4.312 4.170 -0.217 0.000 0.290 67 I C -1.250 174.739 176.117 -0.214 0.000 1.032 67 I CA -3.884 57.317 61.300 -0.165 0.000 1.073 67 I CB 1.229 39.166 38.000 -0.105 0.000 1.251 67 I HN -0.577 7.459 8.210 -0.113 0.106 0.426 68 P HA -0.072 4.039 4.420 -0.515 0.000 0.214 68 P C -1.664 175.158 177.300 -0.796 0.000 1.162 68 P CA 1.181 63.899 63.100 -0.637 0.000 0.874 68 P CB 0.529 31.762 31.700 -0.780 0.000 0.784 69 Y N -4.705 115.583 120.300 -0.020 0.000 2.470 69 Y HA 0.207 4.730 4.550 -0.046 0.000 0.341 69 Y C -0.405 175.418 175.900 -0.129 0.000 1.021 69 Y CA -1.851 56.221 58.100 -0.047 0.000 1.025 69 Y CB 2.296 40.764 38.460 0.015 0.000 1.266 69 Y HN -0.591 7.546 8.280 -0.238 0.000 0.448 70 T N 1.688 116.198 114.554 -0.074 0.000 2.945 70 T HA 0.575 4.861 4.350 -0.107 0.000 0.286 70 T C -0.527 174.110 174.700 -0.105 0.000 1.025 70 T CA -3.502 58.524 62.100 -0.122 0.000 1.039 70 T CB 0.860 69.635 68.868 -0.156 0.000 1.068 70 T HN -0.042 8.340 8.240 -0.168 -0.243 0.497 71 P HA -0.102 4.295 4.420 -0.038 0.000 0.216 71 P C 1.706 178.972 177.300 -0.056 0.000 1.153 71 P CA 2.614 65.685 63.100 -0.048 0.000 0.844 71 P CB 0.024 31.707 31.700 -0.028 0.000 0.787 72 S N -1.617 114.048 115.700 -0.058 0.000 2.387 72 S HA -0.266 4.188 4.470 -0.027 0.000 0.230 72 S C 2.181 176.732 174.600 -0.080 0.000 1.035 72 S CA 3.136 61.306 58.200 -0.050 0.000 1.014 72 S CB -0.703 62.478 63.200 -0.032 0.000 0.836 72 S HN 0.115 8.393 8.310 -0.052 0.000 0.466 73 E N 0.418 120.512 120.200 -0.176 0.000 2.028 73 E HA -0.287 3.964 4.350 -0.166 0.000 0.191 73 E C 2.453 178.998 176.600 -0.092 0.000 0.988 73 E CA 2.865 59.109 56.400 -0.259 0.000 0.799 73 E CB -0.156 29.037 29.700 -0.846 0.000 0.755 73 E HN 0.031 8.255 8.360 -0.206 0.013 0.447 74 L N -0.912 120.263 121.223 -0.080 0.000 1.989 74 L HA -0.475 3.890 4.340 0.041 0.000 0.211 74 L C 2.274 179.148 176.870 0.007 0.000 1.071 74 L CA 3.440 58.278 54.840 -0.004 0.000 0.749 74 L CB -0.537 41.515 42.059 -0.012 0.000 0.890 74 L HN -0.780 7.374 8.230 -0.127 0.000 0.431 75 E N -1.959 118.237 120.200 -0.007 0.000 2.085 75 E HA -0.369 4.226 4.350 0.007 -0.241 0.194 75 E C 2.901 179.508 176.600 0.011 0.000 0.994 75 E CA 3.139 59.541 56.400 0.002 0.000 0.801 75 E CB -0.540 29.158 29.700 -0.003 0.000 0.743 75 E HN 0.373 8.719 8.360 -0.022 0.000 0.453 76 E N 0.119 120.325 120.200 0.010 0.000 2.150 76 E HA -0.249 4.112 4.350 0.019 0.000 0.193 76 E C 2.557 179.181 176.600 0.040 0.000 0.985 76 E CA 2.740 59.154 56.400 0.023 0.000 0.814 76 E CB -0.046 29.667 29.700 0.023 0.000 0.752 76 E HN -0.339 7.833 8.360 -0.005 0.186 0.466 77 L N 0.149 121.405 121.223 0.055 0.000 2.005 77 L HA -0.255 4.129 4.340 0.075 0.000 0.207 77 L C 2.017 178.913 176.870 0.043 0.000 1.072 77 L CA 3.173 58.054 54.840 0.068 0.000 0.744 77 L CB -0.559 41.560 42.059 0.100 0.000 0.895 77 L HN 0.004 8.150 8.230 0.050 0.114 0.433 78 Q N -2.241 117.580 119.800 0.035 0.000 2.061 78 Q HA -0.485 3.870 4.340 0.025 0.000 0.204 78 Q C 2.542 178.554 176.000 0.021 0.000 0.984 78 Q CA 3.043 58.862 55.803 0.026 0.000 0.846 78 Q CB -0.775 27.977 28.738 0.023 0.000 0.902 78 Q HN 0.098 8.389 8.270 0.035 0.000 0.421 79 Q N -0.446 119.367 119.800 0.020 0.000 2.061 79 Q HA -0.304 4.045 4.340 0.015 0.000 0.204 79 Q C 2.865 178.876 176.000 0.018 0.000 0.984 79 Q CA 2.703 58.517 55.803 0.017 0.000 0.846 79 Q CB -0.505 28.242 28.738 0.016 0.000 0.902 79 Q HN -0.110 8.173 8.270 0.021 0.000 0.421 80 N N -0.025 118.689 118.700 0.022 0.000 2.223 80 N HA -0.239 4.513 4.740 0.019 0.000 0.185 80 N C 2.602 178.123 175.510 0.018 0.000 1.016 80 N CA 2.886 55.949 53.050 0.022 0.000 0.863 80 N CB -0.250 38.255 38.487 0.030 0.000 0.983 80 N HN -0.270 8.126 8.380 0.027 0.000 0.429 81 I N 0.975 121.556 120.570 0.018 0.000 2.133 81 I HA -0.525 3.652 4.170 0.011 0.000 0.238 81 I C 1.235 177.358 176.117 0.009 0.000 1.074 81 I CA 4.292 65.600 61.300 0.012 0.000 1.342 81 I CB 0.051 38.058 38.000 0.012 0.000 1.053 81 I HN 0.093 8.191 8.210 0.022 0.125 0.404 82 K N -2.497 117.909 120.400 0.010 0.000 2.283 82 K HA -0.189 4.134 4.320 0.006 0.000 0.202 82 K C 1.723 178.328 176.600 0.008 0.000 1.048 82 K CA 2.761 59.053 56.287 0.008 0.000 0.948 82 K CB -0.100 32.406 32.500 0.010 0.000 0.742 82 K HN -0.395 7.862 8.250 0.012 0.000 0.458 83 L N -2.010 119.219 121.223 0.009 0.000 2.270 83 L HA -0.098 4.246 4.340 0.008 0.000 0.210 83 L C 1.633 178.508 176.870 0.008 0.000 1.104 83 L CA 2.077 56.922 54.840 0.009 0.000 0.804 83 L CB 0.503 42.569 42.059 0.011 0.000 0.937 83 L HN -0.024 8.082 8.230 0.011 0.131 0.450 84 E N -2.223 117.981 120.200 0.008 0.000 2.101 84 E HA -0.023 4.331 4.350 0.006 0.000 0.194 84 E C 0.291 176.893 176.600 0.004 0.000 0.950 84 E CA 0.210 56.614 56.400 0.007 0.000 0.917 84 E CB 1.226 30.931 29.700 0.008 0.000 0.963 84 E HN -0.246 7.925 8.360 0.009 0.195 0.476 85 L N -1.909 119.316 121.223 0.003 0.000 2.428 85 L HA -0.260 4.079 4.340 -0.001 0.000 0.266 85 L C 0.190 177.060 176.870 -0.000 0.000 1.269 85 L CA 0.778 55.618 54.840 0.000 0.000 0.821 85 L CB 0.238 42.296 42.059 -0.002 0.000 1.095 85 L HN -0.306 7.926 8.230 0.005 0.000 0.559 86 E N -4.215 115.984 120.200 -0.002 0.000 2.368 86 E HA 0.031 4.381 4.350 -0.001 0.000 0.267 86 E C -0.548 176.050 176.600 -0.004 0.000 1.216 86 E CA -0.874 55.525 56.400 -0.002 0.000 0.891 86 E CB 1.359 31.059 29.700 -0.001 0.000 1.524 86 E HN -0.458 7.900 8.360 -0.004 0.000 0.445 87 G N 1.334 110.132 108.800 -0.004 0.000 2.672 87 G HA2 -0.480 3.478 3.960 -0.004 0.000 0.332 87 G HA3 -0.480 3.477 3.960 -0.005 0.000 0.332 87 G C -0.035 174.860 174.900 -0.008 0.000 1.213 87 G CA 1.669 46.766 45.100 -0.005 0.000 0.980 87 G HN 0.425 8.714 8.290 -0.002 0.000 0.548 88 K N 4.870 125.264 120.400 -0.010 0.000 2.965 88 K HA 0.215 4.526 4.320 -0.015 0.000 0.216 88 K C -0.918 175.672 176.600 -0.016 0.000 1.164 88 K CA -0.443 55.836 56.287 -0.014 0.000 1.153 88 K CB -0.473 32.019 32.500 -0.014 0.000 1.045 88 K HN 0.288 8.533 8.250 -0.008 0.000 0.460 89 E N -1.625 118.567 120.200 -0.014 0.000 2.564 89 E HA 0.171 4.510 4.350 -0.019 0.000 0.203 89 E C 0.196 176.787 176.600 -0.016 0.000 0.867 89 E CA 1.255 57.646 56.400 -0.015 0.000 1.250 89 E CB 1.329 31.023 29.700 -0.011 0.000 1.215 89 E HN -0.130 8.147 8.360 -0.012 0.076 0.566 90 Q N -0.465 119.328 119.800 -0.011 0.000 2.172 90 Q HA -0.244 4.091 4.340 -0.007 0.000 0.200 90 Q C 1.944 177.936 176.000 -0.013 0.000 0.964 90 Q CA 3.240 59.038 55.803 -0.008 0.000 0.855 90 Q CB -0.262 28.475 28.738 -0.003 0.000 0.918 90 Q HN -0.493 7.825 8.270 -0.009 -0.054 0.444 91 E N -0.031 120.159 120.200 -0.017 0.000 2.038 91 E HA -0.315 4.026 4.350 -0.015 0.000 0.195 91 E C 2.335 178.907 176.600 -0.046 0.000 1.000 91 E CA 2.641 59.026 56.400 -0.024 0.000 0.803 91 E CB -1.377 28.309 29.700 -0.023 0.000 0.750 91 E HN 0.221 8.551 8.360 -0.015 0.021 0.448 92 L N -0.239 120.953 121.223 -0.053 0.000 1.989 92 L HA -0.247 4.028 4.340 -0.108 0.000 0.211 92 L C 2.241 179.068 176.870 -0.072 0.000 1.071 92 L CA 3.311 58.105 54.840 -0.076 0.000 0.749 92 L CB -0.703 41.319 42.059 -0.062 0.000 0.890 92 L HN -0.457 7.748 8.230 -0.041 0.000 0.431 93 A N -0.915 121.879 122.820 -0.043 0.000 1.859 93 A HA -0.376 3.924 4.320 -0.034 0.000 0.217 93 A C 2.216 179.786 177.584 -0.023 0.000 1.198 93 A CA 3.075 55.095 52.037 -0.030 0.000 0.629 93 A CB -0.829 18.163 19.000 -0.015 0.000 0.830 93 A HN -0.657 7.471 8.150 -0.036 0.000 0.446 94 L N -2.586 118.629 121.223 -0.014 0.000 2.083 94 L HA -0.485 3.863 4.340 0.014 0.000 0.209 94 L C 2.011 178.885 176.870 0.007 0.000 1.083 94 L CA 3.514 58.357 54.840 0.004 0.000 0.752 94 L CB -0.238 41.827 42.059 0.011 0.000 0.899 94 L HN 0.272 8.387 8.230 -0.015 0.107 0.433 95 E N 0.488 120.663 120.200 -0.043 0.000 2.033 95 E HA -0.411 3.932 4.350 -0.010 0.000 0.199 95 E C 2.372 178.892 176.600 -0.134 0.000 1.011 95 E CA 3.556 59.885 56.400 -0.120 0.000 0.815 95 E CB -0.177 29.360 29.700 -0.270 0.000 0.755 95 E HN 0.025 8.152 8.360 -0.055 0.200 0.451 96 L N -0.544 120.591 121.223 -0.148 0.000 2.083 96 L HA -0.294 3.990 4.340 -0.094 0.000 0.209 96 L C 1.776 178.670 176.870 0.039 0.000 1.083 96 L CA 3.196 57.994 54.840 -0.069 0.000 0.752 96 L CB -0.041 41.974 42.059 -0.072 0.000 0.899 96 L HN -0.305 7.838 8.230 -0.145 0.000 0.433 97 L N -0.520 120.719 121.223 0.026 0.000 1.989 97 L HA -0.435 3.920 4.340 0.024 0.000 0.211 97 L C 1.950 178.860 176.870 0.067 0.000 1.071 97 L CA 3.065 57.927 54.840 0.037 0.000 0.749 97 L CB -0.279 41.797 42.059 0.029 0.000 0.890 97 L HN -0.102 8.118 8.230 0.002 0.011 0.431 98 N N -2.764 115.998 118.700 0.103 0.000 2.331 98 N HA -0.293 4.487 4.740 0.066 0.000 0.180 98 N C 2.475 178.078 175.510 0.155 0.000 1.019 98 N CA 2.557 55.676 53.050 0.115 0.000 0.881 98 N CB 0.358 38.920 38.487 0.125 0.000 0.972 98 N HN 0.006 8.336 8.380 0.099 0.109 0.435 99 Y N -1.413 118.879 120.300 -0.014 0.000 2.242 99 Y HA -0.227 4.316 4.550 -0.011 0.000 0.291 99 Y C 0.285 176.173 175.900 -0.019 0.000 1.137 99 Y CA 2.698 60.789 58.100 -0.014 0.000 1.181 99 Y CB 0.807 39.259 38.460 -0.013 0.000 0.989 99 Y HN -0.173 8.122 8.280 0.371 0.207 0.527 100 L N -3.705 117.593 121.223 0.125 0.000 2.680 100 L HA 0.241 4.593 4.340 0.019 0.000 0.260 100 L C -0.813 176.057 176.870 0.000 0.000 0.975 100 L CA -0.456 54.409 54.840 0.041 0.000 0.920 100 L CB 0.999 43.082 42.059 0.040 0.000 1.234 100 L HN -0.265 8.037 8.230 0.142 0.013 0.429 101 N N 6.365 125.055 118.700 -0.016 0.000 2.137 101 N HA -0.379 4.445 4.740 -0.024 -0.098 0.190 101 N C 1.231 176.664 175.510 -0.128 0.000 1.017 101 N CA 2.990 56.014 53.050 -0.043 0.000 0.859 101 N CB -0.199 38.270 38.487 -0.029 0.000 1.002 101 N HN 0.398 8.773 8.380 -0.008 0.000 0.428 102 E N -3.125 116.982 120.200 -0.156 0.000 2.265 102 E HA -0.202 3.793 4.350 -0.592 0.000 0.196 102 E C 0.432 176.841 176.600 -0.319 0.000 0.996 102 E CA 1.836 58.040 56.400 -0.326 0.000 0.832 102 E CB 0.040 29.645 29.700 -0.158 0.000 0.756 102 E HN 0.163 8.454 8.360 -0.088 0.016 0.491 103 K N -0.793 119.516 120.400 -0.152 0.000 2.414 103 K HA 0.224 4.471 4.320 -0.121 0.000 0.251 103 K C -1.132 175.431 176.600 -0.063 0.000 1.037 103 K CA -1.405 54.824 56.287 -0.098 0.000 0.980 103 K CB -0.485 31.989 32.500 -0.043 0.000 1.280 103 K HN -0.340 7.666 8.250 -0.102 0.183 0.451 104 G N 3.562 112.326 108.800 -0.061 0.000 3.206 104 G HA2 -0.003 3.949 3.960 -0.014 0.000 0.111 104 G HA3 -0.003 3.965 3.960 0.014 0.000 0.111 104 G C 0.201 175.117 174.900 0.027 0.000 1.043 104 G CA 1.317 46.413 45.100 -0.007 0.000 1.273 104 G HN -0.448 7.852 8.290 -0.094 -0.066 0.502 105 F N 3.203 123.120 119.950 -0.055 0.000 2.027 105 F HA -0.372 4.156 4.527 0.001 0.000 0.297 105 F C -0.435 175.373 175.800 0.014 0.000 1.129 105 F CA 3.069 61.064 58.000 -0.008 0.000 1.195 105 F CB 0.463 39.476 39.000 0.022 0.000 0.960 105 F HN 0.201 8.616 8.300 0.191 0.000 0.485 106 L N -3.309 117.847 121.223 -0.111 0.000 2.791 106 L HA 0.090 4.178 4.340 -0.420 0.000 0.239 106 L C -0.600 176.238 176.870 -0.054 0.000 1.203 106 L CA -0.911 53.833 54.840 -0.161 0.000 1.002 106 L CB -2.038 40.160 42.059 0.233 0.000 1.295 106 L HN -0.080 8.288 8.230 0.231 0.000 0.504 107 S N -0.186 115.465 115.700 -0.082 0.000 2.572 107 S HA -0.296 4.136 4.470 -0.064 0.000 0.262 107 S C 0.127 174.701 174.600 -0.043 0.000 1.375 107 S CA 1.132 59.295 58.200 -0.062 0.000 0.996 107 S CB 0.678 63.843 63.200 -0.058 0.000 0.892 107 S HN -0.854 7.179 8.310 -0.091 0.223 0.562 108 K N 1.585 121.969 120.400 -0.027 0.000 2.343 108 K HA -0.119 4.194 4.320 -0.011 0.000 0.250 108 K C -0.185 176.398 176.600 -0.028 0.000 1.087 108 K CA 0.237 56.513 56.287 -0.018 0.000 0.853 108 K CB 0.172 32.666 32.500 -0.009 0.000 1.133 108 K HN 0.213 8.448 8.250 -0.026 0.000 0.509 109 S N -0.826 114.861 115.700 -0.022 0.000 2.580 109 S HA -0.064 4.388 4.470 -0.030 0.000 0.266 109 S C 1.546 176.131 174.600 -0.025 0.000 1.354 109 S CA 0.625 58.811 58.200 -0.024 0.000 1.008 109 S CB 0.596 63.786 63.200 -0.018 0.000 0.898 109 S HN -0.006 8.295 8.310 -0.015 0.000 0.555 110 V N 1.307 121.205 119.914 -0.026 0.000 2.380 110 V HA -0.417 3.686 4.120 -0.028 0.000 0.251 110 V C 1.477 177.558 176.094 -0.022 0.000 1.063 110 V CA 4.066 66.351 62.300 -0.025 0.000 1.055 110 V CB -0.528 31.281 31.823 -0.023 0.000 0.657 110 V HN 0.498 8.672 8.190 -0.026 0.000 0.455 111 E N -0.691 119.498 120.200 -0.018 0.000 2.118 111 E HA -0.404 3.936 4.350 -0.016 0.000 0.195 111 E C 2.327 178.917 176.600 -0.015 0.000 0.992 111 E CA 3.499 59.890 56.400 -0.015 0.000 0.804 111 E CB -0.678 29.015 29.700 -0.012 0.000 0.741 111 E HN 0.396 8.729 8.360 -0.018 0.017 0.458 112 E N -0.375 119.816 120.200 -0.015 0.000 2.017 112 E HA -0.242 4.102 4.350 -0.011 0.000 0.193 112 E C 2.502 179.092 176.600 -0.018 0.000 0.997 112 E CA 2.511 58.902 56.400 -0.014 0.000 0.804 112 E CB -0.429 29.263 29.700 -0.012 0.000 0.757 112 E HN -0.492 7.743 8.360 -0.016 0.116 0.448 113 I N -1.332 119.224 120.570 -0.023 0.000 2.248 113 I HA -0.508 3.646 4.170 -0.028 0.000 0.248 113 I C 2.121 178.219 176.117 -0.032 0.000 1.107 113 I CA 4.416 65.699 61.300 -0.029 0.000 1.373 113 I CB -0.172 37.808 38.000 -0.033 0.000 1.055 113 I HN -0.575 7.621 8.210 -0.024 0.000 0.418 114 S N -0.365 115.318 115.700 -0.028 0.000 2.368 114 S HA -0.399 4.051 4.470 -0.034 0.000 0.224 114 S C 1.886 176.471 174.600 -0.026 0.000 1.029 114 S CA 3.807 61.990 58.200 -0.028 0.000 0.988 114 S CB -0.124 63.062 63.200 -0.023 0.000 0.838 114 S HN 0.072 8.356 8.310 -0.025 0.012 0.462 115 D N 1.276 121.664 120.400 -0.020 0.000 2.178 115 D HA -0.206 4.425 4.640 -0.015 0.000 0.202 115 D C 2.044 178.335 176.300 -0.016 0.000 0.974 115 D CA 3.793 57.784 54.000 -0.015 0.000 0.841 115 D CB 0.092 40.886 40.800 -0.010 0.000 0.953 115 D HN -0.413 7.869 8.370 -0.019 0.077 0.478 116 V N -0.806 119.097 119.914 -0.018 0.000 2.488 116 V HA -0.251 3.865 4.120 -0.006 0.000 0.246 116 V C 1.437 177.511 176.094 -0.034 0.000 1.046 116 V CA 2.966 65.256 62.300 -0.016 0.000 1.053 116 V CB 0.128 31.944 31.823 -0.012 0.000 0.679 116 V HN -0.137 7.933 8.190 -0.020 0.108 0.458 117 L N -3.272 117.921 121.223 -0.051 0.000 2.591 117 L HA 0.067 4.343 4.340 -0.107 0.000 0.228 117 L C -0.127 176.708 176.870 -0.059 0.000 1.133 117 L CA -0.051 54.742 54.840 -0.079 0.000 0.880 117 L CB 0.394 42.399 42.059 -0.090 0.000 1.033 117 L HN -0.138 7.981 8.230 -0.044 0.085 0.450 118 R N -5.203 115.274 120.500 -0.038 0.000 3.953 118 R HA -0.343 3.984 4.340 -0.021 0.000 0.340 118 R C -0.851 175.431 176.300 -0.030 0.000 1.195 118 R CA 0.912 56.995 56.100 -0.028 0.000 0.929 118 R CB -3.376 26.910 30.300 -0.024 0.000 1.402 118 R HN -0.281 7.785 8.270 -0.033 0.184 0.540 119 C N -1.246 118.034 119.300 -0.035 0.000 2.407 119 C HA 0.366 4.809 4.460 -0.029 0.000 0.366 119 C C -0.748 174.226 174.990 -0.026 0.000 1.213 119 C CA -2.288 56.711 59.018 -0.032 0.000 2.011 119 C CB 3.264 30.980 27.740 -0.040 0.000 2.306 119 C HN -0.442 7.710 8.230 -0.039 0.054 0.527 120 S N 1.259 116.945 115.700 -0.022 0.000 2.560 120 S HA -0.043 4.416 4.470 -0.017 0.000 0.284 120 S C 0.945 175.533 174.600 -0.020 0.000 1.327 120 S CA 1.067 59.255 58.200 -0.019 0.000 1.055 120 S CB 0.382 63.572 63.200 -0.016 0.000 0.868 120 S HN 0.529 8.825 8.310 -0.023 0.000 0.506 121 V N 4.324 124.228 119.914 -0.018 0.000 2.358 121 V HA -0.453 3.655 4.120 -0.021 0.000 0.246 121 V C 1.283 177.366 176.094 -0.017 0.000 1.047 121 V CA 3.765 66.054 62.300 -0.018 0.000 1.035 121 V CB 0.192 32.006 31.823 -0.016 0.000 0.658 121 V HN 0.595 8.775 8.190 -0.016 0.000 0.452 122 E N -1.050 119.141 120.200 -0.015 0.000 2.065 122 E HA -0.436 3.906 4.350 -0.013 0.000 0.201 122 E C 1.787 178.378 176.600 -0.015 0.000 1.016 122 E CA 3.197 59.589 56.400 -0.014 0.000 0.818 122 E CB -1.423 28.270 29.700 -0.012 0.000 0.749 122 E HN 0.140 8.491 8.360 -0.014 0.000 0.453 123 E N -0.060 120.130 120.200 -0.016 0.000 2.038 123 E HA -0.332 4.009 4.350 -0.015 0.000 0.195 123 E C 2.076 178.664 176.600 -0.020 0.000 1.000 123 E CA 2.945 59.335 56.400 -0.018 0.000 0.803 123 E CB -0.343 29.345 29.700 -0.020 0.000 0.750 123 E HN -0.088 8.262 8.360 -0.017 0.000 0.448 124 L N -1.061 120.149 121.223 -0.023 0.000 2.127 124 L HA -0.317 4.007 4.340 -0.027 0.000 0.211 124 L C 1.754 178.611 176.870 -0.022 0.000 1.089 124 L CA 3.152 57.977 54.840 -0.025 0.000 0.757 124 L CB -0.549 41.493 42.059 -0.028 0.000 0.899 124 L HN -0.695 7.521 8.230 -0.023 0.000 0.434 125 E N -0.015 120.173 120.200 -0.020 0.000 2.072 125 E HA -0.324 4.013 4.350 -0.021 0.000 0.191 125 E C 1.905 178.495 176.600 -0.015 0.000 0.985 125 E CA 2.790 59.179 56.400 -0.018 0.000 0.801 125 E CB -0.629 29.061 29.700 -0.016 0.000 0.750 125 E HN 0.296 8.531 8.360 -0.019 0.113 0.452 126 K N -1.142 119.250 120.400 -0.014 0.000 2.002 126 K HA -0.298 4.017 4.320 -0.009 0.000 0.209 126 K C 2.632 179.227 176.600 -0.010 0.000 1.048 126 K CA 3.189 59.469 56.287 -0.011 0.000 0.930 126 K CB -0.132 32.362 32.500 -0.010 0.000 0.714 126 K HN -0.189 7.977 8.250 -0.014 0.076 0.438 127 V N -2.834 117.073 119.914 -0.011 0.000 2.332 127 V HA -0.398 3.718 4.120 -0.007 0.000 0.248 127 V C 2.013 178.102 176.094 -0.008 0.000 1.055 127 V CA 3.205 65.500 62.300 -0.010 0.000 1.038 127 V CB -1.162 30.653 31.823 -0.013 0.000 0.651 127 V HN -0.009 8.172 8.190 -0.014 0.000 0.450 128 R N -0.570 119.922 120.500 -0.013 0.000 2.081 128 R HA -0.303 4.031 4.340 -0.010 0.000 0.235 128 R C 2.663 178.956 176.300 -0.011 0.000 1.131 128 R CA 3.083 59.175 56.100 -0.014 0.000 0.960 128 R CB -0.690 29.596 30.300 -0.024 0.000 0.856 128 R HN -0.177 8.083 8.270 -0.016 0.000 0.436 129 Q N -1.407 118.386 119.800 -0.011 0.000 2.167 129 Q HA -0.235 4.099 4.340 -0.010 0.000 0.202 129 Q C 2.473 178.472 176.000 -0.001 0.000 0.970 129 Q CA 2.377 58.175 55.803 -0.008 0.000 0.855 129 Q CB -0.602 28.131 28.738 -0.008 0.000 0.911 129 Q HN 0.123 8.386 8.270 -0.012 0.000 0.438 130 K N -1.861 118.539 120.400 -0.000 0.000 2.103 130 K HA -0.220 4.103 4.320 0.004 0.000 0.204 130 K C 2.000 178.606 176.600 0.010 0.000 1.052 130 K CA 3.168 59.457 56.287 0.004 0.000 0.945 130 K CB 0.233 32.734 32.500 0.002 0.000 0.722 130 K HN -0.126 8.017 8.250 -0.003 0.106 0.443 131 V N -5.880 114.041 119.914 0.011 0.000 3.235 131 V HA 0.038 4.345 4.120 0.023 -0.173 0.259 131 V C 0.834 176.946 176.094 0.030 0.000 1.133 131 V CA 0.886 63.199 62.300 0.022 0.000 1.128 131 V CB 0.059 31.897 31.823 0.024 0.000 0.757 131 V HN -0.373 7.734 8.190 0.006 0.087 0.469 132 L N -1.108 120.126 121.223 0.018 0.000 2.416 132 L HA 0.141 4.502 4.340 0.035 0.000 0.216 132 L C 1.525 178.407 176.870 0.020 0.000 1.098 132 L CA 1.032 55.883 54.840 0.018 0.000 0.840 132 L CB 0.565 42.620 42.059 -0.006 0.000 0.981 132 L HN -0.159 7.923 8.230 0.009 0.154 0.462 133 R N -0.251 120.258 120.500 0.015 0.000 2.139 133 R HA -0.329 4.017 4.340 0.011 0.000 0.243 133 R C 1.089 177.401 176.300 0.021 0.000 1.145 133 R CA 2.745 58.853 56.100 0.014 0.000 0.976 133 R CB -1.211 29.095 30.300 0.010 0.000 0.866 133 R HN -0.179 8.010 8.270 0.012 0.088 0.449 134 L N -0.749 120.490 121.223 0.028 0.000 2.013 134 L HA -0.205 4.150 4.340 0.026 0.000 0.212 134 L C 1.014 177.906 176.870 0.038 0.000 1.073 134 L CA 2.298 57.158 54.840 0.032 0.000 0.753 134 L CB -0.968 41.115 42.059 0.040 0.000 0.890 134 L HN -0.162 8.057 8.230 0.028 0.028 0.432 135 E N 0.000 120.229 120.200 0.048 0.000 2.725 135 E HA 0.000 4.387 4.350 0.062 0.000 0.291 135 E CA 0.000 56.432 56.400 0.054 0.000 0.976 135 E CB 0.000 29.739 29.700 0.065 0.000 0.812 135 E HN 0.000 8.391 8.360 0.051 0.000 0.440