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 1rl1_19_A DATA FIRST_RESID 138 DATA SEQUENCE SKIKYDWYQT ESQVVITLMI KNVQKNDVNV EFSEKELSAL VKLPSGEDYN DATA SEQUENCE LKLELLHPII PEQSTFKVLS TKIEIKLKKP EAVRWEKLEG QG 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 138 S HA 0.000 4.259 4.470 -0.352 0.000 0.327 138 S C 0.000 174.373 174.600 -0.379 0.000 1.055 138 S CA 0.000 57.888 58.200 -0.520 0.000 1.107 138 S CB 0.000 62.499 63.200 -1.168 0.000 0.593 139 K N 3.963 124.248 120.400 -0.192 0.000 2.380 139 K HA 0.007 4.458 4.320 -0.050 -0.161 0.267 139 K C -0.533 176.084 176.600 0.029 0.000 0.990 139 K CA 0.107 56.356 56.287 -0.062 0.000 0.946 139 K CB 0.659 33.141 32.500 -0.029 0.000 0.937 139 K HN 0.167 8.312 8.250 -0.175 0.000 0.491 140 I N -0.427 120.209 120.570 0.109 0.000 2.894 140 I HA 0.173 4.470 4.170 0.213 0.000 0.302 140 I C -1.784 174.446 176.117 0.187 0.000 1.188 140 I CA -1.132 60.282 61.300 0.190 0.000 1.014 140 I CB 2.375 40.523 38.000 0.247 0.000 1.242 140 I HN -0.051 8.209 8.210 0.083 0.000 0.430 141 K N 8.147 128.651 120.400 0.174 0.000 2.326 141 K HA 0.049 4.487 4.320 0.197 0.000 0.275 141 K C -1.946 174.799 176.600 0.241 0.000 1.018 141 K CA 0.068 56.460 56.287 0.175 0.000 0.962 141 K CB 0.650 33.208 32.500 0.098 0.000 0.953 141 K HN 0.247 8.589 8.250 0.154 0.000 0.475 142 Y N -0.466 119.884 120.300 0.083 0.000 2.615 142 Y HA 0.321 4.922 4.550 0.085 0.000 0.341 142 Y C -2.693 173.292 175.900 0.141 0.000 1.089 142 Y CA -2.360 55.800 58.100 0.100 0.000 1.049 142 Y CB 3.320 41.837 38.460 0.094 0.000 1.296 142 Y HN -0.233 8.136 8.280 0.150 0.000 0.470 143 D N -0.055 120.281 120.400 -0.107 0.000 2.531 143 D HA 0.404 4.845 4.640 -0.332 0.000 0.244 143 D C -1.932 174.493 176.300 0.208 0.000 1.090 143 D CA -2.095 51.824 54.000 -0.135 0.000 0.989 143 D CB 3.596 44.357 40.800 -0.066 0.000 1.433 143 D HN 0.554 8.927 8.370 0.189 0.110 0.492 144 W N -2.392 118.894 121.300 -0.022 0.000 3.296 144 W HA 0.475 5.355 4.660 0.133 -0.141 0.314 144 W C -2.594 173.992 176.519 0.110 0.000 1.238 144 W CA -1.735 55.666 57.345 0.093 0.000 1.193 144 W CB 2.348 31.895 29.460 0.145 0.000 1.383 144 W HN 0.046 8.115 8.180 -0.186 0.000 0.545 145 Y N 1.583 121.957 120.300 0.123 0.000 2.570 145 Y HA 0.336 4.779 4.550 -0.178 0.000 0.345 145 Y C -2.489 173.464 175.900 0.089 0.000 1.014 145 Y CA -1.237 56.853 58.100 -0.016 0.000 1.063 145 Y CB 4.240 42.687 38.460 -0.021 0.000 1.272 145 Y HN 0.664 9.066 8.280 0.393 0.114 0.477 146 Q N 5.574 124.751 119.800 -1.039 0.000 2.345 146 Q HA 0.454 4.667 4.340 -0.413 -0.120 0.275 146 Q C -1.636 173.871 176.000 -0.821 0.000 1.063 146 Q CA -1.543 53.884 55.803 -0.627 0.000 0.819 146 Q CB 3.776 32.413 28.738 -0.169 0.000 1.356 146 Q HN 0.235 7.473 8.270 -1.721 0.000 0.418 147 T N 0.870 115.186 114.554 -0.396 0.000 2.916 147 T HA 0.399 4.648 4.350 -0.169 0.000 0.292 147 T C -0.323 174.344 174.700 -0.054 0.000 1.064 147 T CA -2.010 59.983 62.100 -0.179 0.000 1.011 147 T CB 2.924 71.750 68.868 -0.070 0.000 1.152 147 T HN 0.557 8.628 8.240 -0.282 0.000 0.510 148 E N 4.143 124.346 120.200 0.004 0.000 2.676 148 E HA -0.176 4.228 4.350 0.091 0.000 0.318 148 E C -1.108 175.524 176.600 0.054 0.000 1.514 148 E CA 0.814 57.245 56.400 0.052 0.000 1.667 148 E CB -1.771 27.958 29.700 0.048 0.000 1.336 148 E HN 0.551 8.912 8.360 0.002 0.000 0.492 149 S N -0.596 115.132 115.700 0.046 0.000 4.199 149 S HA 0.079 4.586 4.470 0.061 0.000 0.180 149 S C -1.234 173.378 174.600 0.020 0.000 1.034 149 S CA 1.329 59.555 58.200 0.042 0.000 1.276 149 S CB 1.987 65.205 63.200 0.030 0.000 1.471 149 S HN 0.297 8.542 8.310 0.029 0.082 0.439 150 Q N 2.549 122.334 119.800 -0.024 0.000 2.337 150 Q HA 0.653 5.116 4.340 -0.064 -0.162 0.270 150 Q C -1.057 174.854 176.000 -0.149 0.000 1.043 150 Q CA -0.743 55.023 55.803 -0.061 0.000 0.794 150 Q CB 4.390 33.120 28.738 -0.013 0.000 1.281 150 Q HN 0.145 8.399 8.270 -0.026 0.000 0.446 151 V N 5.414 125.178 119.914 -0.250 0.000 2.398 151 V HA 0.193 4.266 4.120 -0.261 -0.109 0.286 151 V C -1.827 174.187 176.094 -0.133 0.000 1.026 151 V CA -0.787 61.323 62.300 -0.317 0.000 0.868 151 V CB 1.748 33.118 31.823 -0.755 0.000 0.982 151 V HN 1.003 9.049 8.190 -0.239 0.000 0.443 152 V N 7.812 127.735 119.914 0.014 0.000 2.305 152 V HA 0.309 4.620 4.120 0.090 -0.136 0.275 152 V C -0.999 175.220 176.094 0.210 0.000 1.020 152 V CA -0.928 61.448 62.300 0.126 0.000 0.811 152 V CB 0.518 32.466 31.823 0.209 0.000 1.031 152 V HN 1.027 9.119 8.190 0.023 0.112 0.439 153 I N 9.531 130.214 120.570 0.188 0.000 2.322 153 I HA 0.091 4.513 4.170 0.420 0.000 0.292 153 I C -1.100 175.173 176.117 0.259 0.000 1.060 153 I CA -0.326 61.138 61.300 0.274 0.000 1.309 153 I CB 0.361 38.459 38.000 0.163 0.000 1.415 153 I HN 1.092 9.283 8.210 0.129 0.096 0.492 154 T N 11.319 126.051 114.554 0.298 0.000 2.910 154 T HA 0.337 4.956 4.350 0.175 -0.164 0.323 154 T C -1.269 173.569 174.700 0.229 0.000 1.091 154 T CA 0.152 62.379 62.100 0.212 0.000 0.960 154 T CB -0.076 68.887 68.868 0.159 0.000 1.024 154 T HN 0.910 9.267 8.240 0.379 0.110 0.509 155 L N 8.744 130.084 121.223 0.196 0.000 2.282 155 L HA 0.453 4.947 4.340 0.256 0.000 0.287 155 L C -1.790 175.151 176.870 0.119 0.000 1.075 155 L CA -1.592 53.357 54.840 0.181 0.000 0.839 155 L CB 1.178 43.311 42.059 0.123 0.000 1.219 155 L HN 0.963 9.292 8.230 0.164 0.000 0.434 156 M N 7.398 127.062 119.600 0.108 0.000 2.269 156 M HA -0.152 4.362 4.480 0.055 0.000 0.350 156 M C -0.589 175.738 176.300 0.046 0.000 1.429 156 M CA 0.133 55.472 55.300 0.065 0.000 1.063 156 M CB -1.126 31.505 32.600 0.052 0.000 1.841 156 M HN 0.249 8.618 8.290 0.132 0.000 0.455 157 I N 2.813 123.397 120.570 0.024 0.000 2.727 157 I HA 0.178 4.333 4.170 -0.024 0.000 0.262 157 I C -1.773 174.336 176.117 -0.013 0.000 1.611 157 I CA -0.664 60.632 61.300 -0.007 0.000 0.849 157 I CB 2.413 40.405 38.000 -0.012 0.000 1.539 157 I HN 0.660 8.778 8.210 0.026 0.108 0.527 158 K N 6.355 126.746 120.400 -0.014 0.000 2.408 158 K HA 0.037 4.568 4.320 -0.005 -0.214 0.231 158 K C -1.269 175.315 176.600 -0.026 0.000 1.261 158 K CA 0.234 56.513 56.287 -0.013 0.000 1.193 158 K CB -2.173 30.321 32.500 -0.010 0.000 1.431 158 K HN 0.272 8.514 8.250 -0.013 0.000 0.243 159 N N -0.116 118.567 118.700 -0.029 0.000 2.403 159 N HA -0.101 4.620 4.740 -0.032 0.000 0.321 159 N C -0.783 174.709 175.510 -0.030 0.000 0.721 159 N CA 0.431 53.457 53.050 -0.040 0.000 0.574 159 N CB 1.920 40.363 38.487 -0.074 0.000 2.381 159 N HN 0.384 8.702 8.380 -0.019 0.050 1.152 160 V N 3.106 123.005 119.914 -0.025 0.000 3.051 160 V HA -0.023 4.087 4.120 -0.016 0.000 0.306 160 V C -1.936 174.165 176.094 0.011 0.000 1.083 160 V CA -0.005 62.290 62.300 -0.009 0.000 1.104 160 V CB 1.296 33.117 31.823 -0.004 0.000 1.027 160 V HN -0.652 7.521 8.190 -0.027 0.000 0.483 161 Q N 3.879 123.691 119.800 0.020 0.000 2.342 161 Q HA 0.230 4.586 4.340 0.027 0.000 0.267 161 Q C 0.743 176.773 176.000 0.051 0.000 1.038 161 Q CA -1.138 54.682 55.803 0.029 0.000 0.832 161 Q CB 3.210 31.960 28.738 0.019 0.000 1.323 161 Q HN 0.249 8.530 8.270 0.019 0.000 0.448 162 K N 8.091 128.526 120.400 0.057 0.000 2.071 162 K HA -0.481 3.911 4.320 0.121 0.000 0.217 162 K C 1.962 178.630 176.600 0.113 0.000 1.054 162 K CA 3.108 59.446 56.287 0.086 0.000 0.937 162 K CB -0.360 32.165 32.500 0.042 0.000 0.719 162 K HN 0.623 8.898 8.250 0.042 0.000 0.454 163 N N -1.911 116.834 118.700 0.074 0.000 2.205 163 N HA -0.184 4.608 4.740 0.087 0.000 0.186 163 N C 1.300 176.860 175.510 0.083 0.000 1.015 163 N CA 2.372 55.468 53.050 0.075 0.000 0.862 163 N CB 0.053 38.568 38.487 0.045 0.000 0.986 163 N HN 0.080 8.891 8.380 0.051 -0.401 0.429 164 D N -2.428 118.012 120.400 0.067 0.000 2.340 164 D HA 0.075 4.739 4.640 0.040 0.000 0.220 164 D C -1.133 175.194 176.300 0.044 0.000 1.039 164 D CA 1.050 55.078 54.000 0.047 0.000 0.866 164 D CB 0.328 41.147 40.800 0.031 0.000 0.913 164 D HN 0.087 8.343 8.370 0.064 0.153 0.523 165 V N -0.663 119.302 119.914 0.084 0.000 2.439 165 V HA 0.191 4.451 4.120 -0.038 -0.162 0.282 165 V C -1.005 175.088 176.094 -0.002 0.000 1.039 165 V CA -0.657 61.664 62.300 0.036 0.000 0.913 165 V CB 1.299 33.200 31.823 0.129 0.000 0.983 165 V HN -0.382 7.704 8.190 0.137 0.186 0.460 166 N N 7.579 126.135 118.700 -0.240 0.000 2.519 166 N HA 0.157 4.740 4.740 -0.262 0.000 0.286 166 N C -2.235 172.891 175.510 -0.641 0.000 1.079 166 N CA -1.182 51.664 53.050 -0.339 0.000 0.878 166 N CB 2.787 41.208 38.487 -0.111 0.000 1.375 166 N HN 0.844 8.966 8.380 -0.252 0.107 0.514 167 V N 6.093 125.300 119.914 -1.179 0.000 2.394 167 V HA 0.314 4.134 4.120 -0.770 -0.162 0.282 167 V C -0.382 175.282 176.094 -0.717 0.000 1.031 167 V CA -0.968 60.729 62.300 -1.005 0.000 0.881 167 V CB 1.036 32.124 31.823 -1.225 0.000 0.982 167 V HN 0.334 7.379 8.190 -1.909 0.000 0.451 168 E N 6.612 126.445 120.200 -0.612 0.000 2.179 168 E HA 0.408 4.668 4.350 -0.149 0.000 0.275 168 E C -1.632 174.718 176.600 -0.416 0.000 0.945 168 E CA -1.670 54.526 56.400 -0.339 0.000 0.792 168 E CB 2.263 31.864 29.700 -0.166 0.000 1.125 168 E HN 0.482 8.478 8.360 -0.606 0.000 0.397 169 F N 2.016 121.967 119.950 0.002 0.000 2.547 169 F HA 0.400 4.927 4.527 -0.001 0.000 0.316 169 F C -0.479 175.331 175.800 0.018 0.000 1.121 169 F CA -0.794 57.213 58.000 0.011 0.000 0.911 169 F CB 3.019 42.037 39.000 0.031 0.000 1.179 169 F HN 0.261 8.717 8.300 0.261 0.000 0.443 170 S N 1.337 117.150 115.700 0.189 0.000 2.686 170 S HA 0.164 4.701 4.470 0.112 0.000 0.223 170 S C -0.546 174.103 174.600 0.082 0.000 0.885 170 S CA -0.747 57.519 58.200 0.111 0.000 1.115 170 S CB 0.733 63.976 63.200 0.071 0.000 1.459 170 S HN 0.416 8.834 8.310 0.180 0.000 0.444 171 E N -2.429 117.827 120.200 0.092 0.000 2.252 171 E HA -0.431 4.133 4.350 0.079 -0.167 0.218 171 E C -1.063 175.571 176.600 0.058 0.000 1.253 171 E CA 1.464 57.905 56.400 0.068 0.000 0.705 171 E CB -2.545 27.179 29.700 0.040 0.000 1.172 171 E HN 0.505 8.938 8.360 0.120 0.000 0.369 172 K N -4.253 116.192 120.400 0.075 0.000 1.707 172 K HA 0.225 4.567 4.320 0.037 0.000 0.288 172 K C -1.808 174.829 176.600 0.061 0.000 0.837 172 K CA -1.026 55.292 56.287 0.051 0.000 0.495 172 K CB 1.271 33.791 32.500 0.033 0.000 2.907 172 K HN -0.330 7.985 8.250 0.108 0.000 1.026 173 E N -1.685 118.534 120.200 0.032 0.000 2.280 173 E HA 0.021 4.394 4.350 0.038 0.000 0.261 173 E C -1.107 175.495 176.600 0.003 0.000 1.088 173 E CA -0.919 55.491 56.400 0.017 0.000 0.915 173 E CB 0.558 30.249 29.700 -0.015 0.000 1.141 173 E HN -0.072 8.297 8.360 0.016 0.000 0.433 174 L N 1.701 122.906 121.223 -0.030 0.000 2.261 174 L HA 0.264 4.545 4.340 -0.098 0.000 0.289 174 L C -1.339 175.422 176.870 -0.182 0.000 1.059 174 L CA -0.559 54.222 54.840 -0.099 0.000 0.816 174 L CB 0.792 42.802 42.059 -0.081 0.000 1.191 174 L HN 0.688 8.895 8.230 -0.038 0.000 0.431 175 S N 9.273 124.829 115.700 -0.240 0.000 2.474 175 S HA 0.535 5.047 4.470 -0.205 -0.165 0.321 175 S C -1.942 172.455 174.600 -0.338 0.000 1.080 175 S CA -0.554 57.503 58.200 -0.239 0.000 1.106 175 S CB 1.534 64.626 63.200 -0.179 0.000 0.984 175 S HN -0.189 7.947 8.310 -0.289 0.000 0.464 176 A N 7.089 129.726 122.820 -0.305 0.000 2.277 176 A HA 0.575 4.738 4.320 -0.457 -0.118 0.318 176 A C -2.200 175.247 177.584 -0.229 0.000 1.339 176 A CA -1.905 49.930 52.037 -0.336 0.000 0.875 176 A CB 1.301 20.122 19.000 -0.299 0.000 1.158 176 A HN 1.195 9.197 8.150 -0.247 0.000 0.514 177 L N 4.522 125.608 121.223 -0.228 0.000 2.349 177 L HA 0.193 4.475 4.340 -0.097 0.000 0.275 177 L C -0.578 176.228 176.870 -0.108 0.000 1.115 177 L CA -0.061 54.697 54.840 -0.136 0.000 0.820 177 L CB 1.366 43.353 42.059 -0.120 0.000 1.135 177 L HN 0.886 8.839 8.230 -0.301 0.096 0.445 178 V N 2.949 122.846 119.914 -0.028 0.000 2.380 178 V HA 0.234 4.345 4.120 -0.015 0.000 0.268 178 V C -1.647 174.479 176.094 0.053 0.000 1.008 178 V CA -1.197 61.109 62.300 0.011 0.000 0.823 178 V CB 0.753 32.600 31.823 0.041 0.000 1.053 178 V HN 1.151 9.431 8.190 0.001 -0.089 0.446 179 K N 7.383 127.800 120.400 0.029 0.000 2.363 179 K HA -0.024 4.333 4.320 0.063 0.000 0.289 179 K C -1.255 175.366 176.600 0.034 0.000 1.063 179 K CA -0.686 55.626 56.287 0.041 0.000 0.967 179 K CB -0.592 31.923 32.500 0.024 0.000 0.987 179 K HN 0.415 8.672 8.250 0.011 0.000 0.473 180 L N 7.039 128.290 121.223 0.047 0.000 2.436 180 L HA 0.216 4.537 4.340 -0.032 0.000 0.265 180 L C -0.197 176.675 176.870 0.004 0.000 1.168 180 L CA -1.442 53.395 54.840 -0.005 0.000 0.815 180 L CB -0.776 41.257 42.059 -0.044 0.000 1.109 180 L HN 0.350 8.641 8.230 0.100 0.000 0.462 181 P HA -0.260 4.161 4.420 0.002 0.000 0.217 181 P C 1.391 178.693 177.300 0.004 0.000 1.158 181 P CA 2.501 65.599 63.100 -0.004 0.000 0.887 181 P CB 0.069 31.761 31.700 -0.013 0.000 0.792 182 S N -2.880 112.822 115.700 0.003 0.000 2.894 182 S HA -0.143 4.335 4.470 0.013 0.000 0.231 182 S C 1.162 175.783 174.600 0.035 0.000 0.971 182 S CA 0.700 58.910 58.200 0.017 0.000 1.005 182 S CB -1.461 61.749 63.200 0.016 0.000 0.799 182 S HN 0.323 8.629 8.310 -0.013 -0.004 0.527 183 G N 1.338 110.158 108.800 0.033 0.000 2.609 183 G HA2 -0.540 3.436 3.960 0.028 0.000 0.235 183 G HA3 -0.540 3.438 3.960 0.031 0.000 0.235 183 G C -1.380 173.552 174.900 0.053 0.000 1.177 183 G CA 1.000 46.121 45.100 0.035 0.000 0.707 183 G HN 0.157 8.338 8.290 0.024 0.123 0.513 184 E N 2.940 123.191 120.200 0.085 0.000 2.398 184 E HA -0.095 4.296 4.350 0.068 0.000 0.263 184 E C -1.572 175.125 176.600 0.162 0.000 1.046 184 E CA -0.227 56.244 56.400 0.118 0.000 0.908 184 E CB 0.981 30.792 29.700 0.186 0.000 0.963 184 E HN -0.391 7.908 8.360 0.083 0.111 0.431 185 D N 4.375 124.837 120.400 0.102 0.000 2.232 185 D HA 0.197 5.034 4.640 0.130 -0.119 0.242 185 D C -1.126 175.230 176.300 0.093 0.000 1.093 185 D CA -0.594 53.464 54.000 0.098 0.000 0.845 185 D CB 1.365 42.174 40.800 0.014 0.000 1.124 185 D HN 0.282 8.677 8.370 0.042 0.000 0.467 186 Y N 4.895 125.177 120.300 -0.029 0.000 2.360 186 Y HA 0.281 5.023 4.550 -0.025 -0.207 0.337 186 Y C -1.291 174.579 175.900 -0.050 0.000 1.039 186 Y CA -1.233 56.850 58.100 -0.029 0.000 1.109 186 Y CB 2.977 41.427 38.460 -0.018 0.000 1.201 186 Y HN 0.781 9.118 8.280 0.286 0.115 0.458 187 N N 3.306 121.998 118.700 -0.013 0.000 2.533 187 N HA 0.441 5.357 4.740 -0.052 -0.207 0.289 187 N C -2.049 173.419 175.510 -0.071 0.000 1.103 187 N CA -0.603 52.414 53.050 -0.055 0.000 0.877 187 N CB 3.634 42.072 38.487 -0.083 0.000 1.419 187 N HN 0.753 8.963 8.380 -0.076 0.124 0.517 188 L N 6.929 128.100 121.223 -0.087 0.000 2.313 188 L HA 0.272 4.549 4.340 -0.106 0.000 0.282 188 L C -2.134 174.632 176.870 -0.174 0.000 1.092 188 L CA -0.356 54.403 54.840 -0.135 0.000 0.831 188 L CB 1.781 43.735 42.059 -0.176 0.000 1.159 188 L HN 0.249 8.422 8.230 -0.095 0.000 0.442 189 K N 6.562 126.867 120.400 -0.159 0.000 2.345 189 K HA 0.860 5.299 4.320 -0.166 -0.218 0.255 189 K C -1.320 175.185 176.600 -0.159 0.000 0.934 189 K CA -1.524 54.672 56.287 -0.150 0.000 0.801 189 K CB 1.941 34.377 32.500 -0.107 0.000 1.137 189 K HN 0.192 8.358 8.250 -0.140 0.000 0.424 190 L N -1.407 119.718 121.223 -0.163 0.000 2.506 190 L HA 0.479 4.757 4.340 -0.103 0.000 0.257 190 L C -1.928 174.891 176.870 -0.086 0.000 0.964 190 L CA -1.066 53.690 54.840 -0.141 0.000 0.836 190 L CB 3.928 45.850 42.059 -0.228 0.000 1.384 190 L HN 0.763 8.898 8.230 -0.158 0.000 0.410 191 E N 2.157 122.328 120.200 -0.048 0.000 1.932 191 E HA 0.162 4.509 4.350 -0.004 0.000 0.275 191 E C -0.426 176.183 176.600 0.016 0.000 1.159 191 E CA -1.050 55.344 56.400 -0.011 0.000 0.905 191 E CB -1.002 28.695 29.700 -0.004 0.000 1.059 191 E HN 0.550 8.881 8.360 -0.047 0.000 0.400 192 L N 3.807 125.065 121.223 0.058 0.000 2.578 192 L HA -0.313 4.227 4.340 0.149 -0.111 0.279 192 L C 0.702 177.672 176.870 0.166 0.000 1.227 192 L CA 1.036 55.975 54.840 0.164 0.000 0.900 192 L CB -0.276 41.933 42.059 0.250 0.000 1.144 192 L HN -0.025 8.235 8.230 0.050 0.000 0.496 193 L N 2.651 123.974 121.223 0.167 0.000 2.051 193 L HA -0.334 4.014 4.340 0.014 0.000 0.214 193 L C -0.588 176.317 176.870 0.058 0.000 1.076 193 L CA 2.194 57.029 54.840 -0.010 0.000 0.758 193 L CB 0.402 42.331 42.059 -0.217 0.000 0.890 193 L HN 0.289 8.662 8.230 0.239 0.000 0.433 194 H N -4.843 114.095 119.070 -0.220 0.000 2.690 194 H HA 0.420 4.894 4.556 -0.136 0.000 0.368 194 H C -1.573 173.782 175.328 0.046 0.000 1.150 194 H CA -3.162 52.784 56.048 -0.170 0.000 1.174 194 H CB 1.597 31.138 29.762 -0.368 0.000 1.684 194 H HN -0.425 7.878 8.280 0.074 0.021 0.538 195 P HA -0.018 4.646 4.420 0.136 -0.162 0.219 195 P C 0.047 177.436 177.300 0.148 0.000 1.150 195 P CA 0.464 63.635 63.100 0.118 0.000 0.814 195 P CB 0.920 32.648 31.700 0.047 0.000 0.787 196 I N -6.556 114.100 120.570 0.143 0.000 8.541 196 I HA -0.442 3.796 4.170 0.114 0.000 0.126 196 I C -1.565 174.595 176.117 0.071 0.000 1.723 196 I CA 1.068 62.453 61.300 0.142 0.000 2.209 196 I CB -1.299 36.858 38.000 0.261 0.000 3.608 196 I HN -0.638 7.637 8.210 0.109 0.000 0.219 197 I N -0.347 120.245 120.570 0.036 0.000 2.330 197 I HA 0.255 4.431 4.170 0.011 0.000 0.286 197 I C -0.673 175.405 176.117 -0.065 0.000 1.025 197 I CA -2.508 58.791 61.300 -0.003 0.000 1.197 197 I CB -0.438 37.561 38.000 -0.001 0.000 1.358 197 I HN 0.323 8.561 8.210 0.047 0.000 0.467 198 P HA -0.255 4.048 4.420 -0.195 0.000 0.216 198 P C 0.899 178.132 177.300 -0.111 0.000 1.154 198 P CA 2.584 65.638 63.100 -0.075 0.000 0.865 198 P CB 0.107 31.844 31.700 0.060 0.000 0.789 199 E N -4.874 115.297 120.200 -0.049 0.000 2.515 199 E HA -0.188 4.148 4.350 -0.023 0.000 0.201 199 E C 0.268 176.830 176.600 -0.064 0.000 1.071 199 E CA 1.462 57.839 56.400 -0.037 0.000 0.880 199 E CB -1.821 27.872 29.700 -0.012 0.000 0.828 199 E HN 0.553 8.895 8.360 -0.023 0.004 0.540 200 Q N -2.848 116.888 119.800 -0.106 0.000 2.141 200 Q HA 0.305 4.596 4.340 -0.083 0.000 0.248 200 Q C -1.291 174.582 176.000 -0.210 0.000 0.834 200 Q CA -1.024 54.712 55.803 -0.111 0.000 1.096 200 Q CB 1.065 29.765 28.738 -0.063 0.000 1.189 200 Q HN -0.082 7.904 8.270 -0.131 0.205 0.471 201 S N 0.969 116.443 115.700 -0.376 0.000 2.519 201 S HA 0.777 5.076 4.470 -0.560 -0.165 0.309 201 S C -1.079 173.208 174.600 -0.522 0.000 1.100 201 S CA -0.208 57.521 58.200 -0.786 0.000 1.059 201 S CB 2.288 64.461 63.200 -1.713 0.000 1.008 201 S HN 0.026 7.993 8.310 -0.317 0.153 0.478 202 T N 3.164 117.660 114.554 -0.096 0.000 2.762 202 T HA 0.364 4.966 4.350 0.420 0.000 0.301 202 T C -2.457 172.541 174.700 0.497 0.000 1.299 202 T CA -1.786 60.464 62.100 0.251 0.000 1.005 202 T CB 1.753 70.649 68.868 0.046 0.000 1.377 202 T HN 0.889 9.073 8.240 -0.093 0.000 0.504 203 F N -1.793 118.264 119.950 0.178 0.000 2.607 203 F HA 0.664 5.458 4.527 0.135 -0.186 0.322 203 F C -2.920 172.928 175.800 0.080 0.000 1.176 203 F CA -1.931 56.150 58.000 0.135 0.000 0.977 203 F CB 2.384 41.457 39.000 0.122 0.000 1.242 203 F HN 0.116 8.420 8.300 0.007 0.000 0.465 204 K N 4.487 124.984 120.400 0.162 0.000 2.367 204 K HA 0.376 4.683 4.320 -0.023 0.000 0.263 204 K C -1.705 174.961 176.600 0.111 0.000 1.000 204 K CA -1.309 55.015 56.287 0.063 0.000 0.891 204 K CB 1.758 34.287 32.500 0.048 0.000 1.117 204 K HN 0.703 8.963 8.250 0.214 0.118 0.443 205 V N 6.103 126.077 119.914 0.099 0.000 2.267 205 V HA 0.011 4.318 4.120 0.125 -0.113 0.254 205 V C 0.716 176.845 176.094 0.058 0.000 1.144 205 V CA -0.304 62.061 62.300 0.107 0.000 0.992 205 V CB -1.600 30.300 31.823 0.129 0.000 1.199 205 V HN 0.780 9.000 8.190 0.051 0.000 0.493 206 L N 4.882 126.135 121.223 0.051 0.000 2.873 206 L HA 0.201 4.555 4.340 0.023 0.000 0.236 206 L C -0.171 176.714 176.870 0.026 0.000 1.375 206 L CA -0.836 54.023 54.840 0.031 0.000 1.239 206 L CB -2.396 39.679 42.059 0.027 0.000 1.603 206 L HN 0.457 8.726 8.230 0.064 0.000 0.430 207 S N -0.636 115.080 115.700 0.027 0.000 1.637 207 S HA -0.541 3.941 4.470 0.019 0.000 0.232 207 S C 1.295 175.905 174.600 0.016 0.000 0.808 207 S CA 2.970 61.181 58.200 0.018 0.000 1.437 207 S CB -1.623 61.583 63.200 0.010 0.000 1.838 207 S HN 0.413 8.647 8.310 0.032 0.096 0.525 208 T N -2.019 112.544 114.554 0.016 0.000 2.978 208 T HA -0.162 4.192 4.350 0.006 0.000 0.262 208 T C -0.897 173.817 174.700 0.023 0.000 1.063 208 T CA 2.952 65.059 62.100 0.013 0.000 1.140 208 T CB 0.906 69.780 68.868 0.009 0.000 0.886 208 T HN 0.482 8.650 8.240 0.016 0.082 0.470 209 K N -2.456 117.966 120.400 0.036 0.000 2.575 209 K HA 0.517 5.048 4.320 0.053 -0.179 0.279 209 K C -2.466 174.178 176.600 0.074 0.000 0.969 209 K CA -1.444 54.875 56.287 0.054 0.000 0.868 209 K CB 3.736 36.269 32.500 0.054 0.000 1.457 209 K HN -1.072 7.200 8.250 0.036 0.000 0.426 210 I N 1.306 121.932 120.570 0.093 0.000 2.304 210 I HA 0.289 4.730 4.170 0.139 -0.188 0.291 210 I C -0.795 175.404 176.117 0.137 0.000 1.018 210 I CA -0.658 60.718 61.300 0.127 0.000 1.260 210 I CB 0.914 38.988 38.000 0.123 0.000 1.390 210 I HN 0.913 9.062 8.210 0.090 0.114 0.475 211 E N 8.515 128.801 120.200 0.142 0.000 1.963 211 E HA 0.256 4.824 4.350 0.149 -0.128 0.274 211 E C -0.516 176.194 176.600 0.184 0.000 1.061 211 E CA -0.856 55.632 56.400 0.145 0.000 0.847 211 E CB 0.492 30.259 29.700 0.112 0.000 1.083 211 E HN 0.802 9.141 8.360 0.137 0.103 0.402 212 I N 7.875 128.564 120.570 0.197 0.000 2.294 212 I HA 0.046 4.581 4.170 0.350 -0.155 0.295 212 I C -1.299 174.932 176.117 0.192 0.000 1.098 212 I CA -0.128 61.322 61.300 0.251 0.000 1.277 212 I CB -0.421 37.698 38.000 0.198 0.000 1.434 212 I HN 1.071 9.287 8.210 0.176 0.099 0.498 213 K N 8.811 129.308 120.400 0.161 0.000 2.159 213 K HA 0.734 5.273 4.320 0.039 -0.195 0.266 213 K C -1.763 174.821 176.600 -0.025 0.000 0.975 213 K CA -2.077 54.245 56.287 0.057 0.000 0.865 213 K CB 2.908 35.436 32.500 0.048 0.000 1.087 213 K HN 0.232 8.508 8.250 0.211 0.100 0.446 214 L N 0.306 121.467 121.223 -0.104 0.000 2.410 214 L HA 0.908 5.323 4.340 -0.203 -0.196 0.270 214 L C -1.796 174.998 176.870 -0.127 0.000 0.983 214 L CA -1.637 53.099 54.840 -0.173 0.000 0.822 214 L CB 3.159 45.087 42.059 -0.217 0.000 1.285 214 L HN 0.865 9.027 8.230 -0.112 0.000 0.409 215 K N 2.714 123.067 120.400 -0.078 0.000 2.234 215 K HA 0.313 4.762 4.320 -0.022 -0.142 0.282 215 K C 0.033 176.663 176.600 0.050 0.000 1.039 215 K CA -0.975 55.300 56.287 -0.019 0.000 0.928 215 K CB 2.525 35.017 32.500 -0.013 0.000 1.039 215 K HN 0.502 8.691 8.250 -0.102 0.000 0.470 216 K N 6.937 127.404 120.400 0.111 0.000 2.485 216 K HA -0.060 4.483 4.320 0.373 0.000 0.277 216 K C -1.130 175.559 176.600 0.148 0.000 0.990 216 K CA -0.265 56.159 56.287 0.229 0.000 0.994 216 K CB -0.884 31.771 32.500 0.259 0.000 0.906 216 K HN 0.371 8.554 8.250 0.075 0.111 0.488 217 P HA -0.053 4.408 4.420 0.068 0.000 0.215 217 P C -0.959 176.388 177.300 0.078 0.000 1.157 217 P CA 1.330 64.485 63.100 0.093 0.000 0.869 217 P CB 0.636 32.386 31.700 0.083 0.000 0.781 218 E N -0.919 119.334 120.200 0.089 0.000 2.227 218 E HA 0.135 4.517 4.350 0.054 0.000 0.268 218 E C -0.557 176.091 176.600 0.080 0.000 0.907 218 E CA -1.586 54.854 56.400 0.065 0.000 0.786 218 E CB 1.749 31.475 29.700 0.044 0.000 1.191 218 E HN -0.375 8.056 8.360 0.118 0.000 0.411 219 A N 5.314 128.173 122.820 0.065 0.000 3.026 219 A HA -0.095 4.300 4.320 0.125 0.000 0.272 219 A C -0.935 176.671 177.584 0.037 0.000 1.782 219 A CA -0.095 51.988 52.037 0.076 0.000 1.451 219 A CB -1.457 17.579 19.000 0.061 0.000 1.081 219 A HN 0.337 8.517 8.150 0.050 0.000 0.611 220 V N 1.835 121.739 119.914 -0.016 0.000 2.649 220 V HA -0.012 4.049 4.120 -0.097 0.000 0.292 220 V C -0.756 175.269 176.094 -0.114 0.000 1.055 220 V CA -0.728 61.478 62.300 -0.158 0.000 1.023 220 V CB 1.960 33.534 31.823 -0.415 0.000 0.992 220 V HN -0.102 8.040 8.190 0.016 0.058 0.480 221 R N 7.903 128.356 120.500 -0.079 0.000 2.288 221 R HA -0.061 4.360 4.340 0.135 0.000 0.330 221 R C 0.560 176.866 176.300 0.011 0.000 1.069 221 R CA -0.161 55.959 56.100 0.033 0.000 0.941 221 R CB -0.672 29.646 30.300 0.031 0.000 0.998 221 R HN 0.210 8.422 8.270 -0.097 0.000 0.452 222 W N 9.040 130.330 121.300 -0.016 0.000 1.371 222 W HA 0.018 4.620 4.660 -0.097 0.000 0.482 222 W C -0.362 176.234 176.519 0.128 0.000 0.640 222 W CA -0.791 56.548 57.345 -0.009 0.000 2.164 222 W CB -2.226 27.226 29.460 -0.013 0.000 1.613 222 W HN 0.870 9.729 8.180 0.559 -0.344 0.212 223 E N 2.266 122.606 120.200 0.233 0.000 2.077 223 E HA -0.264 4.249 4.350 0.272 0.000 0.193 223 E C 0.357 177.141 176.600 0.307 0.000 0.989 223 E CA 1.889 58.430 56.400 0.236 0.000 0.800 223 E CB -0.265 29.506 29.700 0.118 0.000 0.746 223 E HN -0.127 8.238 8.360 0.102 0.056 0.452 224 K N -0.973 119.541 120.400 0.191 0.000 2.540 224 K HA 0.229 4.686 4.320 0.227 0.000 0.218 224 K C -0.727 175.890 176.600 0.029 0.000 1.017 224 K CA -1.663 54.709 56.287 0.141 0.000 1.029 224 K CB -0.157 32.398 32.500 0.091 0.000 1.348 224 K HN -0.439 7.881 8.250 0.116 0.000 0.508 225 L N 3.487 124.604 121.223 -0.177 0.000 1.997 225 L HA -0.398 3.993 4.340 0.085 0.000 0.216 225 L C -0.205 176.581 176.870 -0.139 0.000 1.074 225 L CA 2.517 57.159 54.840 -0.329 0.000 0.763 225 L CB 0.285 41.527 42.059 -1.361 0.000 0.890 225 L HN 0.295 8.378 8.230 -0.245 0.000 0.434 226 E N -2.596 117.508 120.200 -0.159 0.000 2.299 226 E HA -0.020 4.462 4.350 -0.057 -0.166 0.272 226 E C 0.770 177.365 176.600 -0.008 0.000 1.043 226 E CA -0.588 55.779 56.400 -0.056 0.000 0.895 226 E CB -0.348 29.341 29.700 -0.018 0.000 1.011 226 E HN -0.497 7.742 8.360 -0.201 0.000 0.432 227 G N 5.191 113.994 108.800 0.005 0.000 2.118 227 G HA2 -0.384 3.579 3.960 0.006 0.000 0.268 227 G HA3 -0.384 3.584 3.960 0.014 0.000 0.268 227 G C -0.532 174.376 174.900 0.012 0.000 1.006 227 G CA 1.110 46.216 45.100 0.010 0.000 1.066 227 G HN 0.716 9.011 8.290 0.007 0.000 0.388 228 Q N 1.263 121.071 119.800 0.013 0.000 2.408 228 Q HA -0.578 3.777 4.340 0.025 0.000 0.290 228 Q C -0.355 175.663 176.000 0.029 0.000 1.221 228 Q CA 0.227 56.042 55.803 0.021 0.000 0.895 228 Q CB -3.035 25.712 28.738 0.015 0.000 1.241 228 Q HN 0.416 8.690 8.270 0.007 0.000 0.494 229 G N 0.000 108.822 108.800 0.037 0.000 5.446 229 G HA2 0.000 nan 3.960 nan 0.000 0.244 229 G HA3 0.000 3.990 3.960 0.050 0.000 0.244 229 G CA 0.000 45.128 45.100 0.046 0.000 0.502 229 G HN 0.000 8.178 8.290 0.033 0.132 0.925