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 2xv7_1_A DATA FIRST_RESID 91 DATA SEQUENCE PTFYDIETLK VIDEEWQRTQ cSPRETAVEV ASELGKSTNT FFKPPCVNVF DATA SEQUENCE RcGGCcNEES LIcMNTSTSY ISKQLFEISV PLTSVPELVP VKVANHTGcK DATA SEQUENCE cLPT 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 91 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 91 P C 0.000 177.327 177.300 0.045 0.000 1.155 91 P CA 0.000 63.115 63.100 0.024 0.000 0.800 91 P CB 0.000 31.714 31.700 0.024 0.000 0.726 92 T N -1.725 112.856 114.554 0.046 0.000 2.640 92 T HA 0.198 4.549 4.350 0.000 0.000 0.316 92 T C 0.787 175.557 174.700 0.116 0.000 1.036 92 T CA -0.012 62.136 62.100 0.080 0.000 1.009 92 T CB 0.581 69.488 68.868 0.065 0.000 1.017 92 T HN 0.097 8.337 8.240 -0.000 0.000 0.530 93 F N 0.552 120.504 119.950 0.003 0.000 2.387 93 F HA 0.163 4.691 4.527 0.000 0.000 0.294 93 F C 2.795 178.598 175.800 0.005 0.000 1.093 93 F CA 1.381 59.384 58.000 0.004 0.000 1.420 93 F CB -0.957 38.045 39.000 0.004 0.000 1.086 93 F HN 0.751 9.051 8.300 -0.000 0.000 0.531 94 Y N -0.210 120.089 120.300 -0.002 0.000 2.200 94 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 94 Y C 2.188 178.006 175.900 -0.136 0.000 1.137 94 Y CA 1.866 59.912 58.100 -0.091 0.000 1.163 94 Y CB -1.377 37.091 38.460 0.013 0.000 0.988 94 Y HN 0.109 8.389 8.280 -0.000 0.000 0.518 95 D N 0.352 120.706 120.400 -0.077 0.000 2.157 95 D HA -0.237 4.403 4.640 0.000 0.000 0.191 95 D C 1.939 178.174 176.300 -0.108 0.000 1.004 95 D CA 2.553 56.512 54.000 -0.068 0.000 0.854 95 D CB -0.673 40.108 40.800 -0.031 0.000 0.936 95 D HN 0.734 9.104 8.370 -0.000 0.000 0.446 96 I N -0.776 119.695 120.570 -0.164 0.000 2.127 96 I HA -0.138 4.032 4.170 0.000 0.000 0.241 96 I C 2.393 178.396 176.117 -0.189 0.000 1.075 96 I CA 2.292 63.489 61.300 -0.172 0.000 1.334 96 I CB -1.360 36.513 38.000 -0.211 0.000 1.040 96 I HN 0.029 8.239 8.210 -0.000 0.000 0.405 97 E N 1.425 121.448 120.200 -0.296 0.000 2.048 97 E HA -0.319 4.031 4.350 0.000 0.000 0.202 97 E C 2.313 178.841 176.600 -0.120 0.000 1.021 97 E CA 3.146 59.411 56.400 -0.225 0.000 0.825 97 E CB -2.071 27.470 29.700 -0.266 0.000 0.756 97 E HN 0.807 9.167 8.360 -0.000 0.000 0.454 98 T N -0.263 114.229 114.554 -0.102 0.000 2.607 98 T HA -0.177 4.174 4.350 0.000 0.000 0.267 98 T C 2.194 176.869 174.700 -0.042 0.000 1.049 98 T CA 1.911 63.976 62.100 -0.058 0.000 1.162 98 T CB -0.553 68.287 68.868 -0.048 0.000 0.863 98 T HN 0.395 8.635 8.240 -0.000 0.000 0.424 99 L N 0.835 122.030 121.223 -0.046 0.000 1.956 99 L HA -0.133 4.207 4.340 0.000 0.000 0.216 99 L C 2.913 179.775 176.870 -0.014 0.000 1.073 99 L CA 2.101 56.925 54.840 -0.027 0.000 0.762 99 L CB -0.803 41.238 42.059 -0.030 0.000 0.889 99 L HN 0.304 8.534 8.230 -0.000 0.000 0.433 100 K N 0.062 120.447 120.400 -0.026 0.000 2.008 100 K HA -0.297 4.023 4.320 0.000 0.000 0.231 100 K C 1.759 178.359 176.600 0.001 0.000 1.031 100 K CA 2.613 58.890 56.287 -0.015 0.000 0.995 100 K CB -1.073 31.403 32.500 -0.041 0.000 0.747 100 K HN 0.081 8.331 8.250 -0.000 0.000 0.447 101 V N 0.339 120.246 119.914 -0.011 0.000 2.317 101 V HA -0.292 3.829 4.120 0.000 0.000 0.251 101 V C 2.289 178.398 176.094 0.025 0.000 1.065 101 V CA 2.100 64.401 62.300 0.002 0.000 1.049 101 V CB -0.529 31.289 31.823 -0.008 0.000 0.651 101 V HN 0.340 8.530 8.190 -0.000 0.000 0.450 102 I N 0.186 120.772 120.570 0.026 0.000 2.264 102 I HA -0.217 3.953 4.170 0.000 0.000 0.248 102 I C 2.131 178.311 176.117 0.105 0.000 1.111 102 I CA 1.671 63.001 61.300 0.051 0.000 1.382 102 I CB -0.790 37.227 38.000 0.027 0.000 1.060 102 I HN 0.358 8.568 8.210 -0.000 0.000 0.418 103 D N 0.262 120.723 120.400 0.102 0.000 2.117 103 D HA -0.159 4.481 4.640 0.000 0.000 0.198 103 D C 2.137 178.524 176.300 0.145 0.000 0.982 103 D CA 1.139 55.243 54.000 0.172 0.000 0.828 103 D CB 0.043 40.917 40.800 0.124 0.000 0.967 103 D HN 0.398 8.768 8.370 -0.000 0.000 0.464 104 E N 0.076 120.320 120.200 0.072 0.000 2.085 104 E HA -0.234 4.116 4.350 0.000 0.000 0.194 104 E C 1.919 178.542 176.600 0.039 0.000 0.994 104 E CA 0.974 57.394 56.400 0.034 0.000 0.801 104 E CB -0.099 29.611 29.700 0.017 0.000 0.743 104 E HN 0.353 8.713 8.360 -0.000 0.000 0.453 105 E N 1.381 121.623 120.200 0.070 0.000 2.021 105 E HA -0.229 4.121 4.350 0.000 0.000 0.200 105 E C 1.732 178.416 176.600 0.139 0.000 1.015 105 E CA 1.734 58.186 56.400 0.087 0.000 0.824 105 E CB -0.484 29.273 29.700 0.095 0.000 0.762 105 E HN 0.492 8.852 8.360 -0.000 0.000 0.454 106 W N 0.947 122.243 121.300 -0.007 0.000 2.313 106 W HA -0.302 4.359 4.660 0.001 0.000 0.293 106 W C 1.689 178.206 176.519 -0.003 0.000 1.216 106 W CA 1.650 58.992 57.345 -0.005 0.000 1.223 106 W CB -0.028 29.428 29.460 -0.007 0.000 1.138 106 W HN 0.273 8.453 8.180 -0.000 0.000 0.535 107 Q N 0.092 119.751 119.800 -0.236 0.000 2.083 107 Q HA -0.137 4.203 4.340 0.000 0.000 0.198 107 Q C 2.171 177.987 176.000 -0.307 0.000 0.969 107 Q CA 0.951 56.514 55.803 -0.400 0.000 0.838 107 Q CB -0.629 27.992 28.738 -0.195 0.000 0.900 107 Q HN 0.350 8.620 8.270 -0.000 0.000 0.436 108 R N 0.784 121.190 120.500 -0.156 0.000 2.341 108 R HA -0.069 4.272 4.340 0.000 0.000 0.213 108 R C 1.648 177.882 176.300 -0.110 0.000 1.082 108 R CA 1.416 57.454 56.100 -0.103 0.000 1.017 108 R CB -0.067 30.206 30.300 -0.044 0.000 0.860 108 R HN 0.359 8.629 8.270 -0.000 0.000 0.473 109 T N -3.258 111.198 114.554 -0.164 0.000 3.069 109 T HA 0.126 4.476 4.350 0.000 0.000 0.252 109 T C 0.661 175.231 174.700 -0.217 0.000 1.053 109 T CA -0.249 61.782 62.100 -0.115 0.000 0.964 109 T CB 0.380 69.263 68.868 0.025 0.000 1.005 109 T HN 0.071 8.311 8.240 -0.000 0.000 0.532 110 Q N 0.750 120.330 119.800 -0.368 0.000 2.306 110 Q HA 0.324 4.664 4.340 0.000 0.000 0.241 110 Q C 0.277 176.169 176.000 -0.181 0.000 0.948 110 Q CA -0.760 54.814 55.803 -0.382 0.000 0.886 110 Q CB 0.993 29.418 28.738 -0.521 0.000 1.227 110 Q HN 0.477 8.747 8.270 -0.000 0.000 0.457 111 c N 3.146 121.673 118.600 -0.121 0.000 2.255 111 c HA 0.127 4.697 4.570 0.000 0.000 0.401 111 c C 0.308 174.369 174.090 -0.048 0.000 1.529 111 c CA 0.492 56.787 56.329 -0.057 0.000 1.418 111 c CB -2.075 40.414 42.510 -0.034 0.000 2.522 111 c HN 0.719 8.949 8.230 -0.000 0.000 0.616 112 S N 5.688 121.376 115.700 -0.019 0.000 2.625 112 S HA 0.786 5.256 4.470 0.000 0.000 0.271 112 S C -3.415 171.219 174.600 0.057 0.000 1.161 112 S CA -1.235 56.968 58.200 0.005 0.000 0.820 112 S CB 2.007 65.204 63.200 -0.006 0.000 1.137 112 S HN 0.482 8.792 8.310 -0.000 0.000 0.470 113 P HA 0.368 4.788 4.420 -0.000 0.000 0.281 113 P C -0.940 176.545 177.300 0.309 0.000 1.286 113 P CA -0.233 62.990 63.100 0.204 0.000 0.772 113 P CB 0.117 31.933 31.700 0.194 0.000 0.862 114 R N 1.713 122.313 120.500 0.167 0.000 2.670 114 R HA 0.521 4.861 4.340 0.000 0.000 0.289 114 R C -0.357 175.734 176.300 -0.347 0.000 0.965 114 R CA -0.985 55.120 56.100 0.007 0.000 0.899 114 R CB 1.580 31.862 30.300 -0.031 0.000 1.173 114 R HN 0.313 8.583 8.270 -0.000 0.000 0.456 115 E N 1.816 121.543 120.200 -0.788 0.000 2.376 115 E HA 0.063 4.414 4.350 0.000 0.000 0.266 115 E C -0.708 175.607 176.600 -0.476 0.000 1.009 115 E CA 0.183 55.949 56.400 -1.057 0.000 0.902 115 E CB 0.824 29.891 29.700 -1.055 0.000 0.972 115 E HN 0.721 9.081 8.360 -0.000 0.000 0.439 116 T N 0.452 114.779 114.554 -0.379 0.000 2.787 116 T HA 0.680 5.030 4.350 0.000 0.000 0.297 116 T C -1.129 173.461 174.700 -0.184 0.000 1.221 116 T CA -0.671 61.291 62.100 -0.229 0.000 1.006 116 T CB 1.419 70.179 68.868 -0.179 0.000 1.328 116 T HN 0.439 8.679 8.240 -0.000 0.000 0.509 117 A N 1.327 124.066 122.820 -0.136 0.000 2.249 117 A HA 0.712 5.032 4.320 0.000 0.000 0.314 117 A C -0.459 177.064 177.584 -0.102 0.000 1.290 117 A CA -0.648 51.323 52.037 -0.110 0.000 0.893 117 A CB 0.462 19.410 19.000 -0.087 0.000 1.165 117 A HN 0.884 9.034 8.150 -0.000 0.000 0.530 118 V N 3.118 122.970 119.914 -0.104 0.000 2.417 118 V HA 0.299 4.419 4.120 0.000 0.000 0.291 118 V C 0.287 176.327 176.094 -0.090 0.000 1.024 118 V CA -0.605 61.636 62.300 -0.099 0.000 0.861 118 V CB 1.622 33.377 31.823 -0.113 0.000 0.985 118 V HN 0.986 9.176 8.190 -0.000 0.000 0.436 119 E N 3.860 124.014 120.200 -0.076 0.000 2.194 119 E HA 0.202 4.552 4.350 0.000 0.000 0.284 119 E C 0.889 177.441 176.600 -0.080 0.000 1.035 119 E CA -0.429 55.928 56.400 -0.072 0.000 0.836 119 E CB 1.785 31.452 29.700 -0.055 0.000 1.070 119 E HN 0.626 8.986 8.360 -0.000 0.000 0.401 120 V N 2.653 122.498 119.914 -0.116 0.000 2.626 120 V HA -0.150 3.970 4.120 0.000 0.000 0.252 120 V C 2.000 178.043 176.094 -0.085 0.000 1.067 120 V CA 1.694 63.889 62.300 -0.174 0.000 1.081 120 V CB -0.824 30.758 31.823 -0.402 0.000 0.686 120 V HN 0.696 8.886 8.190 -0.000 0.000 0.468 121 A N 0.839 123.653 122.820 -0.010 0.000 1.877 121 A HA -0.145 4.175 4.320 0.000 0.000 0.216 121 A C 2.365 179.964 177.584 0.026 0.000 1.186 121 A CA 2.295 54.364 52.037 0.054 0.000 0.620 121 A CB -1.036 17.989 19.000 0.042 0.000 0.822 121 A HN 0.594 8.744 8.150 -0.000 0.000 0.443 122 S N -0.078 115.621 115.700 -0.002 0.000 2.603 122 S HA -0.012 4.458 4.470 0.000 0.000 0.229 122 S C 0.916 175.517 174.600 0.002 0.000 0.972 122 S CA 0.618 58.818 58.200 -0.001 0.000 0.935 122 S CB -0.126 63.067 63.200 -0.012 0.000 0.769 122 S HN 0.640 8.950 8.310 -0.000 0.000 0.536 123 E N 0.529 120.727 120.200 -0.003 0.000 2.558 123 E HA 0.341 4.691 4.350 0.000 0.000 0.205 123 E C -0.177 176.436 176.600 0.022 0.000 1.006 123 E CA 0.089 56.492 56.400 0.005 0.000 0.961 123 E CB 0.467 30.158 29.700 -0.014 0.000 1.044 123 E HN 0.382 8.742 8.360 -0.000 0.000 0.465 124 L N -2.489 118.754 121.223 0.033 0.000 2.656 124 L HA 0.380 4.720 4.340 0.000 0.000 0.252 124 L C 1.387 178.290 176.870 0.055 0.000 1.129 124 L CA -0.781 54.089 54.840 0.049 0.000 0.962 124 L CB 0.325 42.424 42.059 0.067 0.000 1.565 124 L HN -0.035 8.195 8.230 -0.000 0.000 0.389 125 G N -0.590 108.247 108.800 0.062 0.000 2.433 125 G HA2 0.010 3.970 3.960 0.000 0.000 0.216 125 G HA3 0.010 3.970 3.960 0.000 0.000 0.216 125 G C 0.841 175.780 174.900 0.065 0.000 1.186 125 G CA 1.544 46.678 45.100 0.057 0.000 0.779 125 G HN 0.888 9.178 8.290 -0.000 0.000 0.543 126 K N -1.642 118.811 120.400 0.088 0.000 3.125 126 K HA 0.057 4.377 4.320 0.000 0.000 0.268 126 K C 0.540 177.188 176.600 0.079 0.000 1.078 126 K CA 1.820 58.166 56.287 0.099 0.000 0.775 126 K CB -2.589 29.965 32.500 0.089 0.000 1.253 126 K HN 1.854 10.104 8.250 -0.000 0.000 0.486 127 S N 0.297 116.036 115.700 0.065 0.000 2.603 127 S HA 0.713 5.184 4.470 0.000 0.000 0.268 127 S C 1.580 176.210 174.600 0.050 0.000 1.317 127 S CA 0.955 59.186 58.200 0.051 0.000 1.012 127 S CB 0.019 63.242 63.200 0.039 0.000 0.926 127 S HN 2.044 10.354 8.310 -0.000 0.000 0.539 128 T N -1.490 113.089 114.554 0.041 0.000 3.935 128 T HA -0.176 4.174 4.350 0.000 0.000 0.346 128 T C 0.851 175.576 174.700 0.042 0.000 0.758 128 T CA 1.758 63.877 62.100 0.032 0.000 1.874 128 T CB -2.966 65.911 68.868 0.015 0.000 1.875 128 T HN 2.633 10.873 8.240 -0.000 0.000 0.802 129 N N -2.263 116.488 118.700 0.084 0.000 2.740 129 N HA -0.175 4.565 4.740 0.000 0.000 0.248 129 N C 0.130 175.733 175.510 0.154 0.000 1.062 129 N CA 1.300 54.441 53.050 0.152 0.000 0.704 129 N CB -2.370 36.180 38.487 0.105 0.000 0.968 129 N HN 1.131 9.511 8.380 -0.000 0.000 0.547 130 T N 1.253 115.877 114.554 0.116 0.000 2.743 130 T HA 0.486 4.836 4.350 0.000 0.000 0.290 130 T C 0.277 175.060 174.700 0.139 0.000 0.908 130 T CA -0.144 61.989 62.100 0.055 0.000 1.092 130 T CB -0.409 68.446 68.868 -0.022 0.000 0.882 130 T HN 0.393 8.633 8.240 -0.000 0.000 0.531 131 F N 2.543 122.409 119.950 -0.140 0.000 2.426 131 F HA 0.506 5.033 4.527 -0.000 0.000 0.309 131 F C 0.375 176.024 175.800 -0.251 0.000 1.246 131 F CA -1.191 56.752 58.000 -0.094 0.000 1.229 131 F CB 0.281 39.254 39.000 -0.045 0.000 1.255 131 F HN 0.387 8.687 8.300 -0.000 0.000 0.558 132 F N 0.086 120.118 119.950 0.137 0.000 2.576 132 F HA 0.494 5.021 4.527 -0.001 0.000 0.313 132 F C -0.530 175.336 175.800 0.110 0.000 1.078 132 F CA -0.976 57.091 58.000 0.112 0.000 0.921 132 F CB 2.074 41.101 39.000 0.045 0.000 1.232 132 F HN 0.104 8.404 8.300 -0.000 0.000 0.459 133 K N 3.512 124.150 120.400 0.397 0.000 2.565 133 K HA 0.399 4.719 4.320 0.000 0.000 0.249 133 K C -2.838 173.954 176.600 0.320 0.000 0.958 133 K CA -1.866 54.598 56.287 0.294 0.000 0.806 133 K CB 2.463 35.106 32.500 0.239 0.000 1.194 133 K HN 0.160 8.410 8.250 -0.000 0.000 0.434 134 P HA 0.053 4.473 4.420 -0.000 0.000 0.272 134 P C -2.036 175.339 177.300 0.124 0.000 1.230 134 P CA -1.119 62.061 63.100 0.132 0.000 0.788 134 P CB 0.286 32.031 31.700 0.075 0.000 0.949 135 P HA -0.012 4.408 4.420 -0.000 0.000 0.222 135 P C -0.198 177.089 177.300 -0.022 0.000 1.153 135 P CA 1.000 64.122 63.100 0.037 0.000 0.798 135 P CB 0.205 31.892 31.700 -0.022 0.000 0.796 136 C N -1.285 117.996 119.300 -0.031 0.000 2.973 136 C HA 0.745 5.205 4.460 0.000 0.000 0.329 136 C C -0.129 174.822 174.990 -0.064 0.000 1.327 136 C CA -0.634 58.348 59.018 -0.060 0.000 1.632 136 C CB 2.283 29.991 27.740 -0.053 0.000 2.098 136 C HN -0.018 8.212 8.230 -0.000 0.000 0.469 137 V N 1.527 121.393 119.914 -0.080 0.000 3.048 137 V HA 0.436 4.556 4.120 0.000 0.000 0.303 137 V C -1.459 174.584 176.094 -0.086 0.000 1.214 137 V CA -0.429 61.824 62.300 -0.080 0.000 0.984 137 V CB 2.360 34.122 31.823 -0.101 0.000 1.054 137 V HN 0.874 9.064 8.190 -0.000 0.000 0.430 138 N N 3.216 121.869 118.700 -0.077 0.000 2.500 138 N HA 0.497 5.237 4.740 0.000 0.000 0.236 138 N C -0.531 174.922 175.510 -0.094 0.000 1.022 138 N CA 0.106 53.095 53.050 -0.101 0.000 0.935 138 N CB 1.565 39.997 38.487 -0.091 0.000 1.147 138 N HN 0.616 8.996 8.380 -0.000 0.000 0.512 139 V N -0.325 119.513 119.914 -0.127 0.000 3.113 139 V HA 0.656 4.776 4.120 0.000 0.000 0.316 139 V C -0.253 175.745 176.094 -0.159 0.000 1.125 139 V CA -1.007 61.246 62.300 -0.078 0.000 1.026 139 V CB 1.275 33.047 31.823 -0.086 0.000 1.080 139 V HN 0.177 8.367 8.190 -0.000 0.000 0.444 140 F N 1.475 121.351 119.950 -0.124 0.000 2.412 140 F HA 0.833 5.360 4.527 0.000 0.000 0.348 140 F C 0.562 176.241 175.800 -0.202 0.000 1.102 140 F CA 0.287 58.218 58.000 -0.115 0.000 1.196 140 F CB 1.286 40.248 39.000 -0.064 0.000 1.144 140 F HN 0.543 8.843 8.300 -0.000 0.000 0.541 141 R N 1.052 121.514 120.500 -0.064 0.000 2.799 141 R HA 0.585 4.925 4.340 0.000 0.000 0.270 141 R C -1.615 174.734 176.300 0.082 0.000 1.010 141 R CA -0.573 55.410 56.100 -0.196 0.000 0.916 141 R CB 1.406 31.536 30.300 -0.283 0.000 1.228 141 R HN 0.688 8.958 8.270 -0.000 0.000 0.469 142 c N 1.018 119.790 118.600 0.286 0.000 2.536 142 c HA 0.926 5.497 4.570 0.000 0.000 0.396 142 c C 0.714 174.857 174.090 0.089 0.000 1.279 142 c CA 0.292 56.740 56.329 0.197 0.000 2.148 142 c CB 0.384 43.012 42.510 0.197 0.000 2.584 142 c HN 0.828 9.058 8.230 -0.000 0.000 0.579 143 G N 0.563 109.393 108.800 0.049 0.000 2.506 143 G HA2 0.740 4.700 3.960 0.000 0.000 0.292 143 G HA3 0.740 4.700 3.960 0.000 0.000 0.292 143 G C -0.737 174.166 174.900 0.006 0.000 1.425 143 G CA 0.454 45.568 45.100 0.022 0.000 0.788 143 G HN 1.705 9.995 8.290 -0.000 0.000 0.490 144 G N -2.151 106.651 108.800 0.003 0.000 2.423 144 G HA2 0.378 4.338 3.960 0.000 0.000 0.684 144 G HA3 0.378 4.338 3.960 0.000 0.000 0.684 144 G C -0.149 174.758 174.900 0.011 0.000 1.309 144 G CA -0.144 44.951 45.100 -0.009 0.000 0.950 144 G HN 1.532 9.822 8.290 -0.000 0.000 0.587 145 C N -0.847 118.466 119.300 0.022 0.000 2.403 145 C HA 0.784 5.244 4.460 0.000 0.000 0.361 145 C C 1.096 176.145 174.990 0.099 0.000 1.274 145 C CA -0.197 58.885 59.018 0.105 0.000 2.433 145 C CB 0.708 28.606 27.740 0.263 0.000 2.323 145 C HN 0.911 9.141 8.230 -0.000 0.000 0.614 146 c N 1.582 120.285 118.600 0.171 0.000 2.614 146 c HA 0.326 4.897 4.570 0.000 0.000 0.320 146 c C 1.596 175.845 174.090 0.265 0.000 1.200 146 c CA -0.589 55.836 56.329 0.160 0.000 1.700 146 c CB 1.295 43.859 42.510 0.090 0.000 2.275 146 c HN 0.923 9.153 8.230 -0.000 0.000 0.492 147 N N 0.899 119.749 118.700 0.249 0.000 2.043 147 N HA -0.072 4.668 4.740 0.000 0.000 0.193 147 N C 0.516 176.094 175.510 0.113 0.000 1.037 147 N CA 1.281 54.475 53.050 0.240 0.000 0.851 147 N CB 0.042 38.648 38.487 0.197 0.000 1.027 147 N HN 0.725 9.105 8.380 -0.000 0.000 0.422 148 E N 0.698 120.947 120.200 0.082 0.000 2.250 148 E HA 0.120 4.470 4.350 0.000 0.000 0.265 148 E C 0.831 177.458 176.600 0.045 0.000 1.033 148 E CA -0.442 55.986 56.400 0.046 0.000 0.888 148 E CB 1.136 30.857 29.700 0.035 0.000 1.151 148 E HN 0.062 8.422 8.360 -0.000 0.000 0.412 149 E N 0.859 121.075 120.200 0.027 0.000 2.072 149 E HA -0.095 4.255 4.350 0.000 0.000 0.190 149 E C 1.712 178.327 176.600 0.025 0.000 0.982 149 E CA 1.033 57.448 56.400 0.025 0.000 0.803 149 E CB 0.014 29.721 29.700 0.013 0.000 0.755 149 E HN 0.486 8.846 8.360 -0.000 0.000 0.453 150 S N 0.395 116.107 115.700 0.020 0.000 2.500 150 S HA -0.033 4.438 4.470 0.000 0.000 0.239 150 S C 1.284 175.896 174.600 0.020 0.000 0.989 150 S CA 0.309 58.519 58.200 0.017 0.000 0.951 150 S CB -0.155 63.053 63.200 0.013 0.000 0.759 150 S HN 0.036 8.346 8.310 -0.000 0.000 0.523 151 L N 1.800 123.039 121.223 0.027 0.000 2.399 151 L HA 0.526 4.866 4.340 0.000 0.000 0.266 151 L C 0.147 177.034 176.870 0.029 0.000 1.114 151 L CA -0.355 54.501 54.840 0.027 0.000 0.804 151 L CB 0.659 42.738 42.059 0.033 0.000 1.146 151 L HN 0.221 8.451 8.230 -0.000 0.000 0.451 152 I N 0.715 121.298 120.570 0.022 0.000 2.828 152 I HA 0.169 4.339 4.170 0.000 0.000 0.302 152 I C -0.357 175.769 176.117 0.015 0.000 1.101 152 I CA -0.455 60.857 61.300 0.021 0.000 1.031 152 I CB 2.477 40.487 38.000 0.017 0.000 1.231 152 I HN 0.583 8.793 8.210 -0.000 0.000 0.427 153 c N 6.843 125.453 118.600 0.017 0.000 2.540 153 c HA 0.404 4.974 4.570 0.000 0.000 0.377 153 c C 0.235 174.328 174.090 0.005 0.000 1.274 153 c CA -0.146 56.188 56.329 0.010 0.000 1.718 153 c CB -0.948 41.571 42.510 0.015 0.000 2.391 153 c HN 0.555 8.785 8.230 -0.000 0.000 0.565 154 M N 6.574 126.165 119.600 -0.015 0.000 2.456 154 M HA 0.355 4.835 4.480 0.000 0.000 0.324 154 M C -0.280 175.966 176.300 -0.091 0.000 1.124 154 M CA -0.309 54.968 55.300 -0.040 0.000 0.959 154 M CB 1.794 34.374 32.600 -0.034 0.000 1.692 154 M HN 0.799 9.089 8.290 -0.000 0.000 0.444 155 N N 1.298 119.881 118.700 -0.195 0.000 2.483 155 N HA 0.012 4.752 4.740 0.000 0.000 0.264 155 N C 0.554 175.948 175.510 -0.192 0.000 1.197 155 N CA 0.261 53.118 53.050 -0.322 0.000 0.927 155 N CB 0.560 38.518 38.487 -0.882 0.000 1.065 155 N HN 0.728 9.108 8.380 -0.000 0.000 0.461 156 T N -1.887 112.586 114.554 -0.136 0.000 3.014 156 T HA 0.103 4.453 4.350 0.000 0.000 0.250 156 T C 0.546 175.200 174.700 -0.077 0.000 1.060 156 T CA 0.248 62.297 62.100 -0.085 0.000 1.040 156 T CB -0.171 68.663 68.868 -0.056 0.000 0.971 156 T HN 0.695 8.935 8.240 -0.000 0.000 0.497 157 S N 0.719 116.361 115.700 -0.096 0.000 2.556 157 S HA 0.658 5.128 4.470 0.000 0.000 0.271 157 S C -0.802 173.747 174.600 -0.085 0.000 1.135 157 S CA -0.297 57.864 58.200 -0.065 0.000 0.858 157 S CB 1.958 65.134 63.200 -0.041 0.000 1.114 157 S HN 0.734 9.044 8.310 -0.000 0.000 0.468 158 T N -0.527 113.999 114.554 -0.047 0.000 2.993 158 T HA 0.737 5.087 4.350 0.000 0.000 0.312 158 T C -0.318 174.348 174.700 -0.057 0.000 1.115 158 T CA -0.130 61.928 62.100 -0.070 0.000 1.027 158 T CB 1.240 70.038 68.868 -0.118 0.000 1.116 158 T HN 1.489 9.729 8.240 -0.000 0.000 0.464 159 S N 2.339 117.978 115.700 -0.102 0.000 2.767 159 S HA 0.784 5.254 4.470 0.000 0.000 0.300 159 S C -1.404 173.077 174.600 -0.198 0.000 1.123 159 S CA -0.860 57.332 58.200 -0.014 0.000 0.992 159 S CB 0.806 64.015 63.200 0.015 0.000 1.138 159 S HN 0.744 9.054 8.310 -0.000 0.000 0.550 160 Y N 0.516 120.826 120.300 0.016 0.000 2.426 160 Y HA 0.445 4.995 4.550 0.001 0.000 0.325 160 Y C -0.101 175.800 175.900 0.001 0.000 0.989 160 Y CA -1.175 56.931 58.100 0.011 0.000 1.284 160 Y CB 0.702 39.166 38.460 0.007 0.000 1.104 160 Y HN 0.486 8.766 8.280 -0.000 0.000 0.481 161 I N 1.481 122.095 120.570 0.074 0.000 2.779 161 I HA 0.088 4.258 4.170 0.000 0.000 0.285 161 I C 0.725 176.872 176.117 0.050 0.000 1.134 161 I CA 0.089 61.417 61.300 0.047 0.000 1.398 161 I CB 1.275 39.285 38.000 0.016 0.000 1.404 161 I HN 0.448 8.658 8.210 -0.000 0.000 0.587 162 S N 5.212 120.930 115.700 0.029 0.000 2.451 162 S HA 0.455 4.925 4.470 0.000 0.000 0.301 162 S C -0.533 174.061 174.600 -0.008 0.000 1.116 162 S CA -0.741 57.466 58.200 0.013 0.000 1.093 162 S CB 0.570 63.778 63.200 0.012 0.000 1.017 162 S HN 0.476 8.786 8.310 -0.000 0.000 0.482 163 K N 3.906 124.290 120.400 -0.028 0.000 2.545 163 K HA 0.254 4.574 4.320 0.000 0.000 0.252 163 K C -0.821 175.746 176.600 -0.055 0.000 0.948 163 K CA -0.839 55.423 56.287 -0.043 0.000 0.827 163 K CB 1.669 34.135 32.500 -0.058 0.000 1.128 163 K HN 0.636 8.886 8.250 -0.000 0.000 0.429 164 Q N 3.153 122.917 119.800 -0.059 0.000 2.300 164 Q HA 0.240 4.580 4.340 0.000 0.000 0.280 164 Q C -0.084 175.850 176.000 -0.111 0.000 1.033 164 Q CA 0.481 56.228 55.803 -0.093 0.000 0.903 164 Q CB 0.682 29.351 28.738 -0.115 0.000 1.195 164 Q HN 0.488 8.758 8.270 -0.000 0.000 0.386 165 L N 1.515 122.673 121.223 -0.108 0.000 2.409 165 L HA 0.498 4.838 4.340 0.000 0.000 0.255 165 L C -0.886 175.929 176.870 -0.092 0.000 1.027 165 L CA -0.933 53.898 54.840 -0.015 0.000 0.834 165 L CB 1.399 43.558 42.059 0.166 0.000 1.426 165 L HN 0.402 8.632 8.230 -0.000 0.000 0.411 166 F N 0.592 120.674 119.950 0.220 0.000 2.405 166 F HA 0.307 4.834 4.527 0.001 0.000 0.355 166 F C 0.342 176.168 175.800 0.044 0.000 1.121 166 F CA -0.491 57.584 58.000 0.125 0.000 1.112 166 F CB 1.180 40.230 39.000 0.083 0.000 1.126 166 F HN 0.263 8.563 8.300 -0.000 0.000 0.481 167 E N 5.485 125.743 120.200 0.097 0.000 2.081 167 E HA 0.292 4.642 4.350 0.000 0.000 0.281 167 E C -0.452 176.105 176.600 -0.073 0.000 0.986 167 E CA -0.391 55.868 56.400 -0.235 0.000 0.796 167 E CB 1.455 30.994 29.700 -0.269 0.000 1.085 167 E HN 0.557 8.917 8.360 -0.000 0.000 0.398 168 I N -0.024 120.509 120.570 -0.061 0.000 2.355 168 I HA 0.471 4.641 4.170 0.000 0.000 0.288 168 I C -0.315 175.737 176.117 -0.109 0.000 0.999 168 I CA -0.474 60.799 61.300 -0.045 0.000 1.163 168 I CB 1.309 39.305 38.000 -0.007 0.000 1.316 168 I HN 0.336 8.546 8.210 -0.000 0.000 0.454 169 S N 6.978 122.601 115.700 -0.129 0.000 2.543 169 S HA 0.716 5.186 4.470 0.000 0.000 0.299 169 S C -0.135 174.345 174.600 -0.201 0.000 1.125 169 S CA -0.260 57.849 58.200 -0.151 0.000 1.098 169 S CB 0.344 63.544 63.200 -0.000 0.000 1.063 169 S HN 0.981 9.291 8.310 -0.000 0.000 0.493 170 V N 2.650 122.355 119.914 -0.348 0.000 2.487 170 V HA 0.839 4.960 4.120 0.000 0.000 0.298 170 V C -2.728 173.180 176.094 -0.309 0.000 1.028 170 V CA -2.181 59.921 62.300 -0.330 0.000 0.860 170 V CB 1.300 32.888 31.823 -0.392 0.000 0.991 170 V HN 0.529 8.719 8.190 -0.000 0.000 0.427 171 P HA 0.645 5.065 4.420 -0.000 0.000 0.279 171 P C 0.104 177.338 177.300 -0.109 0.000 1.239 171 P CA -0.187 62.831 63.100 -0.136 0.000 0.789 171 P CB 2.018 33.662 31.700 -0.094 0.000 0.933 172 L N -0.298 120.868 121.223 -0.095 0.000 2.126 172 L HA 0.293 4.633 4.340 0.000 0.000 0.236 172 L C 0.058 176.880 176.870 -0.080 0.000 1.151 172 L CA 1.338 56.120 54.840 -0.098 0.000 1.286 172 L CB -0.066 41.945 42.059 -0.079 0.000 2.572 172 L HN 0.600 8.830 8.230 -0.000 0.000 0.535 173 T N -0.605 113.913 114.554 -0.060 0.000 2.802 173 T HA 0.559 4.909 4.350 0.000 0.000 0.311 173 T C -0.926 173.754 174.700 -0.034 0.000 1.405 173 T CA -0.002 62.070 62.100 -0.046 0.000 1.016 173 T CB 1.671 70.514 68.868 -0.041 0.000 1.352 173 T HN -0.049 8.191 8.240 -0.000 0.000 0.498 174 S N 0.587 116.272 115.700 -0.026 0.000 2.536 174 S HA 0.851 5.321 4.470 0.000 0.000 0.298 174 S C -0.350 174.240 174.600 -0.017 0.000 1.083 174 S CA 0.237 58.422 58.200 -0.025 0.000 0.995 174 S CB 0.825 64.013 63.200 -0.020 0.000 1.058 174 S HN 2.079 10.389 8.310 -0.000 0.000 0.488 175 V N 4.118 124.019 119.914 -0.021 0.000 3.553 175 V HA -0.092 4.029 4.120 0.000 0.000 0.508 175 V C -2.707 173.391 176.094 0.007 0.000 0.682 175 V CA -0.329 61.965 62.300 -0.009 0.000 2.060 175 V CB -0.362 31.466 31.823 0.009 0.000 2.485 175 V HN 0.908 9.098 8.190 -0.000 0.000 0.510 176 P HA 0.650 5.070 4.420 -0.000 0.000 0.296 176 P C -1.102 176.343 177.300 0.242 0.000 1.306 176 P CA -0.255 62.906 63.100 0.102 0.000 0.818 176 P CB 1.453 33.187 31.700 0.057 0.000 0.969 177 E N 1.685 122.028 120.200 0.239 0.000 2.244 177 E HA 0.457 4.807 4.350 0.000 0.000 0.266 177 E C -1.139 175.518 176.600 0.095 0.000 0.914 177 E CA -1.004 55.521 56.400 0.207 0.000 0.794 177 E CB 1.020 30.776 29.700 0.093 0.000 1.210 177 E HN 0.185 8.545 8.360 -0.000 0.000 0.414 178 L N 4.445 125.634 121.223 -0.056 0.000 2.433 178 L HA 0.235 4.575 4.340 0.000 0.000 0.284 178 L C -1.330 175.459 176.870 -0.135 0.000 1.120 178 L CA 0.085 54.730 54.840 -0.325 0.000 0.879 178 L CB 0.354 42.215 42.059 -0.329 0.000 1.232 178 L HN 0.297 8.527 8.230 -0.000 0.000 0.454 179 V N 6.729 126.591 119.914 -0.087 0.000 2.513 179 V HA 0.535 4.656 4.120 0.000 0.000 0.299 179 V C -2.195 173.902 176.094 0.004 0.000 1.035 179 V CA -1.548 60.755 62.300 0.006 0.000 0.889 179 V CB 1.627 33.506 31.823 0.094 0.000 0.988 179 V HN 0.646 8.836 8.190 -0.000 0.000 0.440 180 P HA 0.254 4.674 4.420 -0.000 0.000 0.288 180 P C -0.538 176.768 177.300 0.009 0.000 1.363 180 P CA -0.057 63.039 63.100 -0.006 0.000 0.837 180 P CB 1.563 33.259 31.700 -0.007 0.000 0.981 181 V N 3.942 123.849 119.914 -0.010 0.000 2.617 181 V HA 0.440 4.560 4.120 0.000 0.000 0.298 181 V C -0.189 175.893 176.094 -0.020 0.000 1.048 181 V CA -0.579 61.706 62.300 -0.025 0.000 0.964 181 V CB 1.204 32.959 31.823 -0.115 0.000 1.004 181 V HN 0.212 8.402 8.190 -0.000 0.000 0.466 182 K N 4.936 125.344 120.400 0.012 0.000 2.253 182 K HA 0.518 4.838 4.320 0.000 0.000 0.277 182 K C -0.843 175.825 176.600 0.113 0.000 1.053 182 K CA -0.158 56.170 56.287 0.070 0.000 0.892 182 K CB 1.326 33.866 32.500 0.066 0.000 1.102 182 K HN 0.748 8.998 8.250 -0.000 0.000 0.469 183 V N 1.422 121.395 119.914 0.099 0.000 2.656 183 V HA 0.615 4.735 4.120 0.000 0.000 0.307 183 V C -0.688 175.394 176.094 -0.020 0.000 1.051 183 V CA -0.853 61.475 62.300 0.047 0.000 0.893 183 V CB 1.787 33.583 31.823 -0.045 0.000 0.999 183 V HN 0.784 8.974 8.190 -0.000 0.000 0.426 184 A N 4.824 127.564 122.820 -0.133 0.000 2.476 184 A HA 0.369 4.690 4.320 0.000 0.000 0.275 184 A C 0.193 177.603 177.584 -0.290 0.000 1.133 184 A CA 0.180 51.936 52.037 -0.468 0.000 0.797 184 A CB -0.773 18.001 19.000 -0.377 0.000 1.081 184 A HN 1.017 9.167 8.150 -0.000 0.000 0.510 185 N N 1.886 120.436 118.700 -0.249 0.000 2.414 185 N HA 0.238 4.978 4.740 0.000 0.000 0.256 185 N C -0.672 174.836 175.510 -0.003 0.000 1.029 185 N CA -0.268 52.729 53.050 -0.089 0.000 0.948 185 N CB 0.269 38.736 38.487 -0.032 0.000 1.102 185 N HN 0.603 8.983 8.380 -0.000 0.000 0.496 186 H N 1.521 120.552 119.070 -0.065 0.000 2.767 186 H HA 0.122 4.678 4.556 -0.000 0.000 0.316 186 H C 0.987 176.287 175.328 -0.046 0.000 1.059 186 H CA 0.073 56.086 56.048 -0.058 0.000 1.461 186 H CB 0.802 30.556 29.762 -0.013 0.000 1.475 186 H HN 0.650 8.930 8.280 -0.000 0.000 0.531 187 T N -0.156 114.417 114.554 0.033 0.000 3.001 187 T HA 0.312 4.662 4.350 0.000 0.000 0.251 187 T C 1.004 175.682 174.700 -0.036 0.000 1.040 187 T CA 0.127 62.210 62.100 -0.028 0.000 0.985 187 T CB 0.586 69.425 68.868 -0.048 0.000 1.011 187 T HN 0.564 8.804 8.240 -0.000 0.000 0.509 188 G N -0.421 108.355 108.800 -0.040 0.000 2.667 188 G HA2 0.569 4.529 3.960 0.000 0.000 0.298 188 G HA3 0.569 4.529 3.960 0.000 0.000 0.298 188 G C -1.296 173.568 174.900 -0.060 0.000 1.377 188 G CA -0.661 44.410 45.100 -0.047 0.000 0.964 188 G HN 0.397 8.687 8.290 -0.000 0.000 0.493 189 c N -0.559 118.016 118.600 -0.042 0.000 3.154 189 c HA 1.140 5.710 4.570 0.000 0.000 0.312 189 c C 0.186 174.256 174.090 -0.035 0.000 1.349 189 c CA -0.297 56.007 56.329 -0.041 0.000 1.518 189 c CB 1.311 43.814 42.510 -0.013 0.000 1.934 189 c HN 1.344 9.574 8.230 -0.000 0.000 0.462 190 K N -0.646 119.736 120.400 -0.030 0.000 2.639 190 K HA 0.650 4.971 4.320 0.000 0.000 0.279 190 K C -1.219 175.372 176.600 -0.014 0.000 0.976 190 K CA -0.399 55.875 56.287 -0.022 0.000 0.861 190 K CB -0.145 32.342 32.500 -0.022 0.000 1.436 190 K HN 0.930 9.180 8.250 -0.000 0.000 0.400 191 c N 2.647 121.244 118.600 -0.005 0.000 2.585 191 c HA 0.848 5.418 4.570 0.000 0.000 0.406 191 c C 0.342 174.435 174.090 0.005 0.000 1.312 191 c CA -0.203 56.130 56.329 0.006 0.000 1.924 191 c CB -1.684 40.838 42.510 0.019 0.000 2.578 191 c HN 0.666 8.896 8.230 -0.000 0.000 0.580 192 L N 4.673 125.899 121.223 0.005 0.000 2.630 192 L HA 0.628 4.968 4.340 0.000 0.000 0.258 192 L C -2.627 174.246 176.870 0.006 0.000 1.072 192 L CA -1.584 53.258 54.840 0.003 0.000 0.885 192 L CB 2.494 44.551 42.059 -0.004 0.000 1.502 192 L HN 0.334 8.564 8.230 -0.000 0.000 0.406 193 P HA 0.544 4.964 4.420 -0.000 0.000 0.301 193 P C -0.937 176.365 177.300 0.004 0.000 1.350 193 P CA -0.358 62.746 63.100 0.006 0.000 0.941 193 P CB 2.558 34.262 31.700 0.006 0.000 1.128 194 T N 0.000 114.557 114.554 0.005 0.000 3.816 194 T HA 0.000 4.350 4.350 0.000 0.000 0.228 194 T CA 0.000 62.104 62.100 0.007 0.000 1.349 194 T CB 0.000 68.873 68.868 0.009 0.000 0.612 194 T HN 0.000 8.240 8.240 -0.000 0.000 0.658