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 1rxr_1_A DATA FIRST_RESID 130 DATA SEQUENCE FTKHICAICG DRSSGKHYGV YSCEGCKGFF KRTVRKDLTY TCRDNKDCLI DATA SEQUENCE DKRQRNRCQY CRYQKALAMG MKREAVQEER QRG 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 130 F HA 0.000 4.554 4.527 0.045 0.000 0.279 130 F C 0.000 175.772 175.800 -0.046 0.000 0.967 130 F CA 0.000 58.006 58.000 0.010 0.000 1.383 130 F CB 0.000 39.006 39.000 0.010 0.000 1.145 131 T N 0.717 114.632 114.554 -1.065 0.000 2.544 131 T HA -0.327 3.760 4.350 -0.439 0.000 0.264 131 T C 0.143 174.522 174.700 -0.535 0.000 1.096 131 T CA 2.895 64.532 62.100 -0.772 0.000 1.181 131 T CB -0.114 68.177 68.868 -0.962 0.000 0.864 131 T HN -0.032 6.906 8.240 -2.170 0.000 0.415 132 K N 2.662 122.768 120.400 -0.490 0.000 2.363 132 K HA -0.094 4.051 4.320 -0.293 0.000 0.289 132 K C -0.099 176.502 176.600 0.001 0.000 1.063 132 K CA -0.134 56.047 56.287 -0.177 0.000 0.967 132 K CB 0.042 32.559 32.500 0.028 0.000 0.987 132 K HN -0.106 7.615 8.250 -0.881 0.000 0.473 133 H N 5.732 124.651 119.070 -0.251 0.000 3.792 133 H HA -0.071 4.202 4.556 -0.472 0.000 0.229 133 H C 0.296 175.589 175.328 -0.058 0.000 1.632 133 H CA -2.242 53.620 56.048 -0.310 0.000 1.522 133 H CB -2.732 26.781 29.762 -0.416 0.000 1.822 133 H HN 0.555 8.602 8.280 -0.388 0.000 0.672 134 I N -2.101 118.557 120.570 0.147 0.000 2.720 134 I HA 0.284 4.645 4.170 0.093 -0.135 0.287 134 I C -0.183 176.006 176.117 0.119 0.000 1.090 134 I CA -2.343 59.028 61.300 0.117 0.000 1.384 134 I CB 0.091 38.150 38.000 0.099 0.000 1.420 134 I HN -0.033 8.249 8.210 0.203 0.049 0.575 135 C N 4.833 124.184 119.300 0.085 0.000 2.657 135 C HA -0.168 4.504 4.460 0.068 -0.172 0.404 135 C C 1.582 176.611 174.990 0.066 0.000 1.369 135 C CA -0.185 58.875 59.018 0.071 0.000 1.665 135 C CB -1.580 26.198 27.740 0.064 0.000 2.453 135 C HN 0.350 8.514 8.230 0.071 0.109 0.599 136 A N 9.963 132.824 122.820 0.069 0.000 2.009 136 A HA -0.349 4.011 4.320 0.067 0.000 0.222 136 A C 0.836 178.438 177.584 0.030 0.000 1.175 136 A CA 3.329 55.397 52.037 0.052 0.000 0.651 136 A CB -0.388 18.630 19.000 0.030 0.000 0.815 136 A HN 0.808 8.899 8.150 0.074 0.104 0.459 137 I N -5.309 115.283 120.570 0.036 0.000 2.315 137 I HA -0.304 3.885 4.170 0.032 0.000 0.233 137 I C 1.389 177.527 176.117 0.035 0.000 1.067 137 I CA 2.882 64.207 61.300 0.042 0.000 1.376 137 I CB 0.575 38.620 38.000 0.076 0.000 1.143 137 I HN -0.621 7.585 8.210 0.042 0.030 0.421 138 C N -5.762 113.563 119.300 0.042 0.000 2.906 138 C HA 0.360 4.831 4.460 0.019 0.000 0.274 138 C C 1.016 176.020 174.990 0.023 0.000 1.257 138 C CA -2.340 56.695 59.018 0.029 0.000 1.695 138 C CB 0.451 28.209 27.740 0.031 0.000 1.958 138 C HN -0.252 8.012 8.230 0.057 0.000 0.619 139 G N 1.110 109.926 108.800 0.027 0.000 2.162 139 G HA2 -0.491 3.541 3.960 0.027 0.000 0.260 139 G HA3 -0.491 3.474 3.960 0.009 0.000 0.260 139 G C -0.712 174.207 174.900 0.032 0.000 0.976 139 G CA 0.652 45.766 45.100 0.023 0.000 0.655 139 G HN 0.380 8.548 8.290 0.034 0.142 0.533 140 D N -0.209 120.215 120.400 0.040 0.000 2.369 140 D HA -0.058 4.603 4.640 0.035 0.000 0.241 140 D C -0.748 175.583 176.300 0.052 0.000 1.271 140 D CA 0.033 54.059 54.000 0.043 0.000 0.942 140 D CB 0.640 41.471 40.800 0.052 0.000 1.129 140 D HN -0.463 7.872 8.370 0.044 0.061 0.476 141 R N -0.966 119.564 120.500 0.049 0.000 2.449 141 R HA -0.274 4.098 4.340 0.053 0.000 0.296 141 R C 0.005 176.344 176.300 0.066 0.000 1.047 141 R CA 1.125 57.257 56.100 0.053 0.000 1.018 141 R CB 0.265 30.590 30.300 0.042 0.000 0.962 141 R HN 0.184 8.481 8.270 0.044 0.000 0.428 142 S N 6.515 122.259 115.700 0.073 0.000 2.585 142 S HA -0.064 4.437 4.470 0.038 -0.008 0.273 142 S C -0.023 174.620 174.600 0.071 0.000 1.339 142 S CA 1.130 59.364 58.200 0.057 0.000 1.028 142 S CB 0.914 64.158 63.200 0.074 0.000 0.906 142 S HN 0.056 8.416 8.310 0.083 0.000 0.528 143 S N 2.979 118.724 115.700 0.075 0.000 2.475 143 S HA 0.122 4.658 4.470 0.110 0.000 0.224 143 S C 0.002 174.678 174.600 0.127 0.000 1.042 143 S CA 0.402 58.685 58.200 0.138 0.000 0.935 143 S CB 1.160 64.494 63.200 0.223 0.000 0.801 143 S HN 0.786 9.013 8.310 0.028 0.100 0.509 144 G N 0.573 109.354 108.800 -0.031 0.000 2.506 144 G HA2 0.052 4.045 3.960 0.056 0.000 0.292 144 G HA3 0.052 4.062 3.960 0.083 0.000 0.292 144 G C -2.946 171.731 174.900 -0.371 0.000 1.425 144 G CA 0.124 45.192 45.100 -0.053 0.000 0.788 144 G HN -0.792 7.296 8.290 -0.337 0.000 0.490 145 K N -1.239 119.013 120.400 -0.246 0.000 2.155 145 K HA -0.055 4.054 4.320 -0.568 -0.130 0.240 145 K C -0.896 175.508 176.600 -0.326 0.000 1.193 145 K CA -0.522 55.504 56.287 -0.434 0.000 1.104 145 K CB -1.591 30.577 32.500 -0.552 0.000 1.558 145 K HN 0.291 8.474 8.250 -0.111 0.000 0.313 146 H N 4.468 123.340 119.070 -0.331 0.000 2.848 146 H HA -0.158 3.995 4.556 -0.671 0.000 0.317 146 H C -0.031 174.912 175.328 -0.642 0.000 1.046 146 H CA 0.284 55.968 56.048 -0.607 0.000 1.470 146 H CB -0.147 29.302 29.762 -0.523 0.000 1.483 146 H HN -0.234 7.543 8.280 -0.779 0.035 0.548 147 Y N -0.548 119.768 120.300 0.026 0.000 3.721 147 Y HA -0.453 4.113 4.550 0.026 0.000 0.218 147 Y C 0.311 176.155 175.900 -0.093 0.000 1.188 147 Y CA 0.498 58.584 58.100 -0.023 0.000 1.607 147 Y CB -3.427 34.996 38.460 -0.062 0.000 1.496 147 Y HN 0.943 8.636 8.280 -0.978 0.000 0.626 148 G N -4.276 104.437 108.800 -0.145 0.000 2.179 148 G HA2 -0.451 3.385 3.960 -0.207 0.000 0.260 148 G HA3 -0.451 3.438 3.960 -0.119 0.000 0.260 148 G C -0.744 173.971 174.900 -0.308 0.000 0.977 148 G CA 0.138 45.126 45.100 -0.186 0.000 0.641 148 G HN -0.201 7.945 8.290 -0.204 0.022 0.533 149 V N 0.237 119.948 119.914 -0.337 0.000 2.638 149 V HA 0.289 4.088 4.120 -0.535 0.000 0.306 149 V C -1.126 174.685 176.094 -0.472 0.000 1.052 149 V CA -2.132 59.925 62.300 -0.405 0.000 0.885 149 V CB 3.335 35.031 31.823 -0.212 0.000 0.999 149 V HN -0.436 7.411 8.190 -0.272 0.179 0.424 150 Y N 5.704 125.865 120.300 -0.232 0.000 2.852 150 Y HA -0.237 4.228 4.550 -0.355 -0.128 0.343 150 Y C -0.156 175.598 175.900 -0.244 0.000 1.280 150 Y CA 2.362 60.295 58.100 -0.278 0.000 1.604 150 Y CB -1.263 37.049 38.460 -0.246 0.000 1.216 150 Y HN 0.453 8.182 8.280 -0.918 0.000 0.541 151 S N 1.105 116.619 115.700 -0.310 0.000 2.607 151 S HA 0.563 4.999 4.470 -0.057 0.000 0.273 151 S C -1.658 172.796 174.600 -0.243 0.000 1.148 151 S CA -2.058 55.982 58.200 -0.267 0.000 0.833 151 S CB 2.350 65.411 63.200 -0.232 0.000 1.130 151 S HN 0.732 8.731 8.310 -0.519 0.000 0.470 152 C N 1.164 120.536 119.300 0.120 0.000 2.345 152 C HA 0.629 5.214 4.460 0.209 0.000 0.370 152 C C 1.069 176.274 174.990 0.359 0.000 1.209 152 C CA -2.432 56.722 59.018 0.228 0.000 2.133 152 C CB 2.969 30.791 27.740 0.136 0.000 2.293 152 C HN 0.304 8.623 8.230 0.149 0.000 0.544 153 E N 3.017 123.364 120.200 0.245 0.000 2.086 153 E HA -0.438 3.973 4.350 0.103 0.000 0.200 153 E C 2.547 179.229 176.600 0.137 0.000 1.012 153 E CA 4.537 61.026 56.400 0.147 0.000 0.812 153 E CB -0.392 29.367 29.700 0.098 0.000 0.743 153 E HN 0.735 9.214 8.360 0.198 0.000 0.453 154 G N -1.881 107.004 108.800 0.141 0.000 2.459 154 G HA2 -0.330 3.703 3.960 0.122 0.000 0.217 154 G HA3 -0.330 3.695 3.960 0.109 0.000 0.217 154 G C 0.924 175.972 174.900 0.246 0.000 1.183 154 G CA 1.880 47.067 45.100 0.145 0.000 0.776 154 G HN 0.283 8.650 8.290 0.129 0.000 0.552 155 C N 2.925 122.395 119.300 0.283 0.000 2.429 155 C HA -0.240 4.537 4.460 0.529 0.000 0.277 155 C C 2.217 177.455 174.990 0.413 0.000 1.262 155 C CA 2.863 62.118 59.018 0.395 0.000 1.733 155 C CB -1.997 25.937 27.740 0.324 0.000 2.010 155 C HN -0.441 7.930 8.230 0.235 0.000 0.483 156 K N 0.839 121.427 120.400 0.312 0.000 1.988 156 K HA -0.345 4.079 4.320 0.174 0.000 0.221 156 K C 2.567 179.313 176.600 0.243 0.000 1.053 156 K CA 2.920 59.266 56.287 0.099 0.000 0.959 156 K CB -0.804 31.442 32.500 -0.425 0.000 0.728 156 K HN 0.341 8.671 8.250 0.310 0.106 0.447 157 G N -2.055 106.843 108.800 0.164 0.000 2.433 157 G HA2 -0.293 3.737 3.960 0.117 0.000 0.216 157 G HA3 -0.293 3.743 3.960 0.127 0.000 0.216 157 G C 0.701 175.707 174.900 0.176 0.000 1.186 157 G CA 1.799 46.989 45.100 0.149 0.000 0.779 157 G HN -0.405 7.961 8.290 0.127 0.000 0.543 158 F N 4.282 124.301 119.950 0.114 0.000 2.065 158 F HA -0.399 4.152 4.527 0.039 0.000 0.298 158 F C 1.395 177.268 175.800 0.121 0.000 1.112 158 F CA 2.228 60.282 58.000 0.090 0.000 1.212 158 F CB -0.046 39.005 39.000 0.084 0.000 0.975 158 F HN 0.298 8.821 8.300 0.372 0.000 0.476 159 F N -0.235 119.471 119.950 -0.407 0.000 2.102 159 F HA -0.527 3.517 4.527 -0.805 0.000 0.298 159 F C 1.314 176.847 175.800 -0.444 0.000 1.105 159 F CA 4.224 61.916 58.000 -0.513 0.000 1.239 159 F CB 0.164 39.017 39.000 -0.245 0.000 0.991 159 F HN 0.408 8.768 8.300 0.282 0.109 0.474 160 K N -0.133 120.206 120.400 -0.101 0.000 2.020 160 K HA -0.570 3.592 4.320 -0.264 0.000 0.212 160 K C 2.219 178.695 176.600 -0.207 0.000 1.050 160 K CA 4.256 60.462 56.287 -0.136 0.000 0.929 160 K CB -0.056 32.496 32.500 0.088 0.000 0.714 160 K HN -0.373 7.965 8.250 0.146 0.000 0.443 161 R N -2.170 118.241 120.500 -0.148 0.000 2.097 161 R HA -0.394 3.897 4.340 -0.082 0.000 0.236 161 R C 2.524 178.689 176.300 -0.224 0.000 1.135 161 R CA 3.740 59.765 56.100 -0.124 0.000 0.934 161 R CB -0.153 30.128 30.300 -0.032 0.000 0.846 161 R HN 0.289 8.509 8.270 -0.083 0.000 0.431 162 T N 2.198 116.522 114.554 -0.384 0.000 2.635 162 T HA -0.351 3.812 4.350 -0.311 0.000 0.267 162 T C 2.220 176.623 174.700 -0.495 0.000 1.040 162 T CA 5.078 66.875 62.100 -0.506 0.000 1.156 162 T CB -0.451 67.859 68.868 -0.929 0.000 0.863 162 T HN 0.095 8.053 8.240 -0.470 0.000 0.430 163 V N 1.370 120.935 119.914 -0.582 0.000 2.307 163 V HA -0.356 3.533 4.120 -0.385 0.000 0.245 163 V C 1.609 177.530 176.094 -0.288 0.000 1.045 163 V CA 3.710 65.724 62.300 -0.477 0.000 1.024 163 V CB -0.290 31.105 31.823 -0.712 0.000 0.651 163 V HN 0.183 7.938 8.190 -0.724 0.000 0.449 164 R N -1.816 118.538 120.500 -0.243 0.000 2.091 164 R HA -0.304 4.119 4.340 -0.129 -0.160 0.238 164 R C 3.243 179.469 176.300 -0.124 0.000 1.136 164 R CA 2.986 58.998 56.100 -0.147 0.000 0.959 164 R CB -0.114 30.123 30.300 -0.106 0.000 0.856 164 R HN -0.017 8.083 8.270 -0.283 0.000 0.437 165 K N -2.957 117.360 120.400 -0.139 0.000 2.228 165 K HA -0.113 4.156 4.320 -0.085 0.000 0.202 165 K C 0.164 176.687 176.600 -0.129 0.000 1.051 165 K CA 0.823 57.041 56.287 -0.114 0.000 0.960 165 K CB 0.039 32.476 32.500 -0.104 0.000 0.743 165 K HN -0.009 8.139 8.250 -0.169 0.000 0.458 166 D N -2.279 118.020 120.400 -0.169 0.000 2.737 166 D HA -0.334 4.283 4.640 -0.161 -0.074 0.243 166 D C -0.711 175.488 176.300 -0.169 0.000 1.109 166 D CA 0.927 54.838 54.000 -0.150 0.000 0.702 166 D CB -1.176 39.564 40.800 -0.100 0.000 1.068 166 D HN -0.128 7.888 8.370 -0.209 0.228 0.432 167 L N -1.595 119.456 121.223 -0.286 0.000 2.454 167 L HA 0.268 4.431 4.340 -0.296 0.000 0.256 167 L C -0.646 175.924 176.870 -0.500 0.000 1.136 167 L CA 0.091 54.676 54.840 -0.425 0.000 0.804 167 L CB 1.976 43.696 42.059 -0.564 0.000 1.181 167 L HN 0.287 8.212 8.230 -0.330 0.107 0.469 168 T N -3.604 110.601 114.554 -0.582 0.000 2.900 168 T HA 0.444 4.768 4.350 -0.045 0.000 0.303 168 T C -1.340 173.048 174.700 -0.520 0.000 1.142 168 T CA -1.162 60.750 62.100 -0.313 0.000 1.007 168 T CB 2.445 71.287 68.868 -0.043 0.000 1.156 168 T HN -0.145 7.738 8.240 -0.595 0.000 0.490 169 Y N 1.734 122.165 120.300 0.219 0.000 2.974 169 Y HA 0.290 4.858 4.550 0.030 0.000 0.310 169 Y C -1.496 174.271 175.900 -0.222 0.000 1.526 169 Y CA -1.025 57.136 58.100 0.102 0.000 1.087 169 Y CB 2.252 40.855 38.460 0.238 0.000 1.404 169 Y HN 0.213 8.739 8.280 0.411 0.000 0.491 170 T N 0.192 114.724 114.554 -0.037 0.000 2.821 170 T HA 0.180 3.856 4.350 -1.124 0.000 0.306 170 T C -2.174 172.517 174.700 -0.014 0.000 1.313 170 T CA -0.259 61.620 62.100 -0.367 0.000 1.012 170 T CB 2.031 70.750 68.868 -0.248 0.000 1.298 170 T HN -0.148 8.210 8.240 0.197 0.000 0.502 171 C N 1.283 120.607 119.300 0.040 0.000 2.994 171 C HA 0.304 4.814 4.460 0.083 0.000 0.304 171 C C -0.638 174.390 174.990 0.063 0.000 1.273 171 C CA -0.707 58.381 59.018 0.117 0.000 1.537 171 C CB 2.173 30.056 27.740 0.238 0.000 2.001 171 C HN 0.631 8.834 8.230 -0.045 0.000 0.471 172 R N 4.176 124.703 120.500 0.046 0.000 4.680 172 R HA 0.169 4.523 4.340 0.023 0.000 0.222 172 R C -1.451 174.873 176.300 0.040 0.000 1.803 172 R CA -0.426 55.692 56.100 0.030 0.000 1.560 172 R CB -2.033 28.277 30.300 0.017 0.000 1.412 172 R HN 0.416 8.712 8.270 0.043 0.000 0.815 173 D N -0.567 119.868 120.400 0.059 0.000 2.713 173 D HA 0.135 4.803 4.640 0.046 0.000 0.306 173 D C -1.807 174.543 176.300 0.083 0.000 1.299 173 D CA -0.918 53.120 54.000 0.063 0.000 0.823 173 D CB 2.874 43.716 40.800 0.069 0.000 1.353 173 D HN -0.422 7.905 8.370 0.070 0.084 0.447 174 N N 0.180 118.925 118.700 0.076 0.000 2.327 174 N HA -0.015 4.777 4.740 0.086 0.000 0.257 174 N C 0.461 176.051 175.510 0.134 0.000 1.281 174 N CA 0.048 53.151 53.050 0.088 0.000 0.942 174 N CB 0.830 39.353 38.487 0.060 0.000 1.199 174 N HN 0.138 8.555 8.380 0.061 0.000 0.532 175 K N -1.823 118.668 120.400 0.151 0.000 2.103 175 K HA -0.315 4.180 4.320 0.293 0.000 0.207 175 K C 0.195 176.842 176.600 0.078 0.000 1.048 175 K CA 2.343 58.733 56.287 0.171 0.000 0.930 175 K CB -0.056 32.533 32.500 0.149 0.000 0.716 175 K HN 0.233 8.557 8.250 0.124 0.000 0.444 176 D N -2.173 118.261 120.400 0.057 0.000 2.934 176 D HA -0.030 4.621 4.640 0.018 0.000 0.237 176 D C -0.921 175.399 176.300 0.034 0.000 1.158 176 D CA -0.771 53.248 54.000 0.032 0.000 0.971 176 D CB -2.389 38.426 40.800 0.025 0.000 1.123 176 D HN -0.064 8.326 8.370 0.064 0.018 0.467 177 C N 0.739 120.064 119.300 0.041 0.000 2.662 177 C HA 0.002 4.488 4.460 0.044 0.000 0.420 177 C C 0.159 175.162 174.990 0.021 0.000 1.314 177 C CA 0.178 59.220 59.018 0.041 0.000 1.963 177 C CB 0.950 28.725 27.740 0.059 0.000 2.686 177 C HN -0.314 7.857 8.230 0.043 0.085 0.609 178 L N 8.010 129.243 121.223 0.017 0.000 2.451 178 L HA 0.032 4.375 4.340 0.005 0.000 0.272 178 L C -0.414 176.459 176.870 0.005 0.000 1.258 178 L CA -0.648 54.197 54.840 0.008 0.000 1.132 178 L CB -0.913 41.150 42.059 0.007 0.000 1.361 178 L HN 0.286 8.529 8.230 0.021 0.000 0.438 179 I N 5.220 125.792 120.570 0.003 0.000 2.452 179 I HA -0.166 4.005 4.170 0.003 0.000 0.287 179 I C -0.789 175.327 176.117 -0.002 0.000 1.079 179 I CA 0.716 62.017 61.300 0.002 0.000 1.387 179 I CB -1.308 36.695 38.000 0.004 0.000 1.404 179 I HN -0.145 8.037 8.210 0.003 0.030 0.522 180 D N 6.993 127.392 120.400 -0.002 0.000 2.713 180 D HA 0.159 4.795 4.640 -0.006 0.000 0.306 180 D C 0.432 176.731 176.300 -0.002 0.000 1.299 180 D CA -0.960 53.038 54.000 -0.004 0.000 0.823 180 D CB 3.342 44.138 40.800 -0.007 0.000 1.353 180 D HN -0.230 8.139 8.370 -0.002 0.000 0.447 181 K N 1.776 122.175 120.400 -0.001 0.000 2.107 181 K HA -0.315 4.102 4.320 0.006 -0.094 0.211 181 K C 2.447 179.045 176.600 -0.002 0.000 1.049 181 K CA 3.534 59.822 56.287 0.002 0.000 0.927 181 K CB -0.233 32.268 32.500 0.002 0.000 0.714 181 K HN 0.335 8.583 8.250 -0.003 0.000 0.452 182 R N -1.899 118.599 120.500 -0.004 0.000 2.103 182 R HA -0.292 4.045 4.340 -0.006 0.000 0.242 182 R C 1.313 177.606 176.300 -0.011 0.000 1.142 182 R CA 2.534 58.630 56.100 -0.007 0.000 0.960 182 R CB -0.260 30.036 30.300 -0.005 0.000 0.858 182 R HN 0.131 8.381 8.270 -0.004 0.018 0.439 183 Q N -0.396 119.397 119.800 -0.012 0.000 2.513 183 Q HA 0.009 4.335 4.340 -0.023 0.000 0.227 183 Q C -0.432 175.549 176.000 -0.032 0.000 1.257 183 Q CA -1.058 54.733 55.803 -0.021 0.000 0.915 183 Q CB -1.581 27.149 28.738 -0.014 0.000 1.507 183 Q HN -0.135 7.996 8.270 -0.008 0.135 0.543 184 R N 3.180 123.656 120.500 -0.041 0.000 2.840 184 R HA -0.039 4.279 4.340 -0.036 0.000 0.282 184 R C 1.513 177.754 176.300 -0.100 0.000 1.133 184 R CA -0.920 55.149 56.100 -0.052 0.000 1.208 184 R CB 0.278 30.552 30.300 -0.044 0.000 1.160 184 R HN -0.543 7.706 8.270 -0.036 0.000 0.576 185 N N -0.440 118.186 118.700 -0.124 0.000 2.588 185 N HA -0.398 4.171 4.740 -0.286 0.000 0.190 185 N C 0.880 176.194 175.510 -0.327 0.000 1.094 185 N CA 2.760 55.662 53.050 -0.246 0.000 0.921 185 N CB -0.276 38.087 38.487 -0.207 0.000 0.959 185 N HN 0.535 8.866 8.380 -0.082 0.000 0.448 186 R N -4.920 115.457 120.500 -0.205 0.000 2.117 186 R HA -0.223 3.997 4.340 -0.200 0.000 0.243 186 R C 1.244 177.418 176.300 -0.209 0.000 1.143 186 R CA 2.034 58.023 56.100 -0.184 0.000 0.968 186 R CB -0.803 29.434 30.300 -0.105 0.000 0.863 186 R HN -0.560 7.547 8.270 -0.144 0.076 0.444 187 C N 2.179 121.370 119.300 -0.182 0.000 3.093 187 C HA 0.108 4.527 4.460 -0.069 0.000 0.515 187 C C -0.024 174.853 174.990 -0.189 0.000 1.253 187 C CA -0.918 58.027 59.018 -0.121 0.000 1.476 187 C CB -2.978 24.728 27.740 -0.057 0.000 1.873 187 C HN 0.247 8.256 8.230 -0.164 0.122 0.632 188 Q N 3.010 122.580 119.800 -0.382 0.000 1.998 188 Q HA -0.441 3.079 4.340 -1.366 0.000 0.209 188 Q C 1.382 177.440 176.000 0.098 0.000 1.002 188 Q CA 3.832 59.255 55.803 -0.633 0.000 0.858 188 Q CB -0.249 27.941 28.738 -0.912 0.000 0.932 188 Q HN 0.183 8.119 8.270 -0.372 0.111 0.416 189 Y N -1.111 119.265 120.300 0.128 0.000 2.069 189 Y HA -0.404 4.548 4.550 0.670 0.000 0.278 189 Y C 1.665 177.771 175.900 0.344 0.000 1.175 189 Y CA 3.631 61.962 58.100 0.386 0.000 1.134 189 Y CB -0.497 38.125 38.460 0.270 0.000 0.965 189 Y HN 0.241 8.646 8.280 0.209 0.000 0.498 190 C N -2.214 117.104 119.300 0.030 0.000 2.446 190 C HA -0.300 3.977 4.460 -0.304 0.000 0.277 190 C C 2.416 177.424 174.990 0.030 0.000 1.275 190 C CA 3.178 62.144 59.018 -0.086 0.000 1.727 190 C CB -1.814 25.930 27.740 0.006 0.000 2.010 190 C HN 0.166 8.501 8.230 0.176 0.000 0.486 191 R N -0.383 120.191 120.500 0.123 0.000 2.091 191 R HA -0.450 3.976 4.340 0.143 0.000 0.238 191 R C 2.032 178.578 176.300 0.409 0.000 1.136 191 R CA 3.968 60.203 56.100 0.225 0.000 0.959 191 R CB -0.326 30.093 30.300 0.199 0.000 0.856 191 R HN 0.182 8.500 8.270 0.080 0.000 0.437 192 Y N 1.178 121.716 120.300 0.397 0.000 2.114 192 Y HA -0.435 4.363 4.550 0.414 0.000 0.284 192 Y C 1.565 177.547 175.900 0.136 0.000 1.143 192 Y CA 2.837 61.145 58.100 0.346 0.000 1.135 192 Y CB -0.343 38.374 38.460 0.429 0.000 0.980 192 Y HN 0.453 9.133 8.280 0.666 0.000 0.499 193 Q N -1.843 117.960 119.800 0.005 0.000 2.045 193 Q HA -0.541 3.642 4.340 -0.261 0.000 0.206 193 Q C 2.563 178.518 176.000 -0.075 0.000 0.991 193 Q CA 3.887 59.580 55.803 -0.183 0.000 0.851 193 Q CB -0.209 28.340 28.738 -0.314 0.000 0.911 193 Q HN 0.357 8.519 8.270 0.001 0.109 0.418 194 K N -1.244 119.150 120.400 -0.011 0.000 2.009 194 K HA -0.352 3.957 4.320 -0.018 0.000 0.210 194 K C 2.316 178.925 176.600 0.015 0.000 1.049 194 K CA 2.758 59.048 56.287 0.006 0.000 0.929 194 K CB -0.599 31.918 32.500 0.028 0.000 0.714 194 K HN 0.185 8.438 8.250 0.005 0.000 0.440 195 A N -0.515 122.344 122.820 0.065 0.000 1.892 195 A HA -0.272 4.015 4.320 -0.056 0.000 0.218 195 A C 2.590 180.178 177.584 0.008 0.000 1.188 195 A CA 3.108 55.152 52.037 0.012 0.000 0.631 195 A CB -0.910 18.131 19.000 0.069 0.000 0.822 195 A HN 0.142 8.376 8.150 0.140 0.000 0.447 196 L N -2.371 118.865 121.223 0.022 0.000 2.056 196 L HA -0.424 3.933 4.340 0.028 0.000 0.207 196 L C 2.776 179.624 176.870 -0.038 0.000 1.078 196 L CA 2.700 57.522 54.840 -0.030 0.000 0.749 196 L CB -0.235 41.721 42.059 -0.173 0.000 0.901 196 L HN 0.099 8.267 8.230 0.016 0.072 0.433 197 A N -0.401 122.393 122.820 -0.044 0.000 1.883 197 A HA -0.316 3.982 4.320 -0.037 0.000 0.217 197 A C 1.835 179.405 177.584 -0.023 0.000 1.186 197 A CA 2.865 54.882 52.037 -0.034 0.000 0.624 197 A CB -0.364 18.615 19.000 -0.034 0.000 0.822 197 A HN 0.286 8.223 8.150 -0.049 0.184 0.444 198 M N -4.122 115.465 119.600 -0.022 0.000 2.175 198 M HA -0.207 4.264 4.480 -0.016 0.000 0.264 198 M C 0.731 177.017 176.300 -0.023 0.000 1.063 198 M CA 1.137 56.424 55.300 -0.022 0.000 1.119 198 M CB 0.791 33.374 32.600 -0.028 0.000 1.377 198 M HN -0.107 8.169 8.290 -0.023 0.000 0.415 199 G N -2.602 106.186 108.800 -0.021 0.000 2.580 199 G HA2 -0.318 3.743 3.960 0.010 0.000 0.204 199 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.204 199 G C -1.010 173.888 174.900 -0.003 0.000 1.107 199 G CA -0.583 44.515 45.100 -0.004 0.000 0.881 199 G HN -0.220 7.985 8.290 -0.024 0.070 0.497 200 M N -0.056 119.525 119.600 -0.031 0.000 2.251 200 M HA -0.335 4.216 4.480 -0.054 -0.104 0.343 200 M C 0.791 177.162 176.300 0.118 0.000 1.245 200 M CA 1.550 56.813 55.300 -0.063 0.000 1.061 200 M CB 1.038 33.346 32.600 -0.488 0.000 1.723 200 M HN -0.019 8.244 8.290 -0.044 0.000 0.449 201 K N 5.137 125.634 120.400 0.163 0.000 2.146 201 K HA -0.053 4.344 4.320 0.128 0.000 0.220 201 K C 0.254 177.016 176.600 0.270 0.000 1.227 201 K CA -0.496 55.901 56.287 0.183 0.000 1.185 201 K CB -2.509 30.074 32.500 0.139 0.000 1.333 201 K HN 0.626 8.853 8.250 0.137 0.106 0.242 202 R N 3.793 124.452 120.500 0.266 0.000 2.159 202 R HA -0.541 3.936 4.340 0.227 0.000 0.249 202 R C 1.447 177.783 176.300 0.061 0.000 1.136 202 R CA 4.524 60.723 56.100 0.166 0.000 0.951 202 R CB -0.219 30.122 30.300 0.069 0.000 0.876 202 R HN 0.271 8.636 8.270 0.249 0.054 0.440 203 E N -1.365 118.874 120.200 0.065 0.000 2.114 203 E HA -0.351 4.007 4.350 0.012 0.000 0.199 203 E C 2.167 178.813 176.600 0.077 0.000 1.008 203 E CA 2.619 59.046 56.400 0.046 0.000 0.810 203 E CB -0.637 29.089 29.700 0.043 0.000 0.739 203 E HN 0.257 8.661 8.360 0.074 0.000 0.456 204 A N -0.800 122.108 122.820 0.146 0.000 2.024 204 A HA -0.221 4.174 4.320 0.126 0.000 0.220 204 A C 2.244 179.961 177.584 0.220 0.000 1.164 204 A CA 2.760 54.911 52.037 0.190 0.000 0.643 204 A CB -0.776 18.378 19.000 0.257 0.000 0.806 204 A HN -0.050 8.085 8.150 0.172 0.118 0.451 205 V N -0.550 119.477 119.914 0.188 0.000 2.380 205 V HA -0.530 3.753 4.120 0.271 0.000 0.251 205 V C 1.500 177.628 176.094 0.055 0.000 1.063 205 V CA 4.090 66.451 62.300 0.102 0.000 1.055 205 V CB -0.363 31.368 31.823 -0.153 0.000 0.657 205 V HN 0.081 8.211 8.190 0.141 0.145 0.455 206 Q N -2.868 116.949 119.800 0.028 0.000 2.515 206 Q HA -0.251 4.087 4.340 -0.004 0.000 0.214 206 Q C 1.715 177.733 176.000 0.030 0.000 0.971 206 Q CA 0.482 56.293 55.803 0.012 0.000 0.952 206 Q CB -1.575 27.162 28.738 -0.002 0.000 0.999 206 Q HN -0.137 8.018 8.270 0.029 0.133 0.524 207 E N 1.247 121.480 120.200 0.055 0.000 2.035 207 E HA -0.415 3.959 4.350 0.041 0.000 0.204 207 E C 2.300 178.919 176.600 0.032 0.000 1.025 207 E CA 3.383 59.812 56.400 0.048 0.000 0.835 207 E CB -0.427 29.312 29.700 0.065 0.000 0.764 207 E HN -0.050 8.166 8.360 0.083 0.194 0.457 208 E N -2.969 117.251 120.200 0.033 0.000 2.268 208 E HA -0.242 4.119 4.350 0.019 0.000 0.195 208 E C 0.826 177.433 176.600 0.012 0.000 0.995 208 E CA 1.753 58.165 56.400 0.021 0.000 0.836 208 E CB -0.202 29.511 29.700 0.022 0.000 0.763 208 E HN 0.119 8.505 8.360 0.045 0.000 0.491 209 R N -4.578 115.928 120.500 0.009 0.000 2.280 209 R HA -0.085 4.254 4.340 -0.002 0.000 0.207 209 R C 1.156 177.458 176.300 0.002 0.000 1.043 209 R CA 0.323 56.423 56.100 0.000 0.000 1.006 209 R CB -0.514 29.781 30.300 -0.008 0.000 0.885 209 R HN -0.865 7.249 8.270 0.014 0.164 0.467 210 Q N 0.414 120.218 119.800 0.007 0.000 3.223 210 Q HA 0.029 4.371 4.340 0.004 0.000 0.299 210 Q C -0.354 175.649 176.000 0.005 0.000 1.385 210 Q CA -1.447 54.360 55.803 0.007 0.000 0.942 210 Q CB -2.884 25.860 28.738 0.010 0.000 1.748 210 Q HN -0.304 7.801 8.270 0.012 0.172 0.523 211 R N 0.509 121.011 120.500 0.003 0.000 4.559 211 R HA -0.018 4.324 4.340 0.003 0.000 0.177 211 R C 0.242 176.543 176.300 0.002 0.000 1.875 211 R CA -0.355 55.746 56.100 0.002 0.000 1.509 211 R CB -2.147 28.154 30.300 0.000 0.000 1.395 211 R HN 0.242 8.439 8.270 0.001 0.074 0.830 212 G N 0.000 108.802 108.800 0.003 0.000 5.446 212 G HA2 0.000 nan 3.960 nan 0.000 0.244 212 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 212 G CA 0.000 45.102 45.100 0.003 0.000 0.502 212 G HN 0.000 8.228 8.290 0.004 0.065 0.925