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 2ezi_1_A DATA FIRST_RESID 173 DATA SEQUENCE MNVHKSEFDE DAWQFLIADY LRPEKPAFRK CYERLELAAR EHGWSIPSRA DATA SEQUENCE TAFRRIQQLD EAMVVACREG EHALM 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 173 M HA 0.000 4.446 4.480 -0.057 0.000 0.000 173 M C 0.000 176.242 176.300 -0.097 0.000 0.000 173 M CA 0.000 55.262 55.300 -0.063 0.000 0.000 173 M CB 0.000 32.563 32.600 -0.061 0.000 0.000 174 N N 2.790 121.428 118.700 -0.103 0.000 2.479 174 N HA -0.009 4.670 4.740 -0.102 0.000 0.257 174 N C 0.097 175.475 175.510 -0.220 0.000 1.232 174 N CA -0.525 52.450 53.050 -0.125 0.000 0.920 174 N CB 0.357 38.783 38.487 -0.101 0.000 1.105 174 N HN -0.056 8.273 8.380 -0.085 0.000 0.444 175 V N 0.366 120.146 119.914 -0.223 0.000 2.811 175 V HA -0.105 3.690 4.120 -0.541 0.000 0.302 175 V C 1.679 177.563 176.094 -0.350 0.000 1.063 175 V CA -0.404 61.685 62.300 -0.352 0.000 1.088 175 V CB 0.206 31.915 31.823 -0.191 0.000 0.982 175 V HN 0.156 8.252 8.190 -0.156 0.000 0.485 176 H N 5.778 124.812 119.070 -0.060 0.000 2.390 176 H HA -0.274 4.239 4.556 -0.071 0.000 0.298 176 H C 0.673 175.950 175.328 -0.085 0.000 1.106 176 H CA 2.766 58.774 56.048 -0.068 0.000 1.297 176 H CB -0.332 29.397 29.762 -0.055 0.000 1.375 176 H HN 0.442 7.890 8.280 -1.387 0.000 0.509 177 K N -2.638 117.769 120.400 0.011 0.000 2.113 177 K HA -0.238 4.056 4.320 -0.042 0.000 0.208 177 K C 0.823 177.346 176.600 -0.128 0.000 1.047 177 K CA 1.213 57.462 56.287 -0.063 0.000 0.928 177 K CB -0.624 31.822 32.500 -0.089 0.000 0.716 177 K HN 0.018 8.264 8.250 0.019 0.015 0.446 178 S N -0.051 115.563 115.700 -0.143 0.000 2.576 178 S HA -0.182 4.158 4.470 -0.217 0.000 0.276 178 S C -0.541 173.979 174.600 -0.134 0.000 1.339 178 S CA 0.993 59.097 58.200 -0.160 0.000 1.039 178 S CB 0.856 63.974 63.200 -0.137 0.000 0.902 178 S HN -0.381 7.740 8.310 -0.134 0.108 0.516 179 E N 3.316 123.444 120.200 -0.120 0.000 2.794 179 E HA 0.174 4.329 4.350 -0.324 0.000 0.203 179 E C -1.228 174.917 176.600 -0.759 0.000 0.953 179 E CA -0.334 55.865 56.400 -0.334 0.000 1.284 179 E CB 1.044 30.599 29.700 -0.242 0.000 1.077 179 E HN 0.443 8.779 8.360 -0.040 0.000 0.508 180 F N -3.462 116.462 119.950 -0.043 0.000 3.360 180 F HA 0.201 4.739 4.527 0.019 0.000 0.327 180 F C -1.327 174.469 175.800 -0.006 0.000 1.186 180 F CA -0.522 57.478 58.000 -0.000 0.000 0.903 180 F CB 1.876 40.891 39.000 0.026 0.000 1.533 180 F HN -0.901 7.410 8.300 0.018 0.000 0.515 181 D N 2.212 122.765 120.400 0.255 0.000 2.382 181 D HA 0.045 4.740 4.640 0.093 0.000 0.259 181 D C 0.331 176.618 176.300 -0.021 0.000 1.224 181 D CA 1.279 55.331 54.000 0.086 0.000 0.894 181 D CB 0.756 41.602 40.800 0.077 0.000 1.127 181 D HN 0.343 8.944 8.370 0.384 0.000 0.487 182 E N 4.783 124.977 120.200 -0.010 0.000 2.110 182 E HA -0.462 3.924 4.350 0.061 0.000 0.193 182 E C 1.032 177.588 176.600 -0.073 0.000 0.988 182 E CA 3.660 60.063 56.400 0.006 0.000 0.804 182 E CB 0.333 30.039 29.700 0.010 0.000 0.745 182 E HN 0.375 8.741 8.360 0.010 0.000 0.458 183 D N -0.869 119.420 120.400 -0.185 0.000 2.149 183 D HA -0.275 4.267 4.640 -0.162 0.000 0.198 183 D C 1.668 177.513 176.300 -0.758 0.000 0.990 183 D CA 3.878 57.689 54.000 -0.315 0.000 0.839 183 D CB -0.721 39.983 40.800 -0.160 0.000 0.948 183 D HN 0.289 8.575 8.370 -0.122 0.011 0.460 184 A N -0.138 121.941 122.820 -1.235 0.000 1.898 184 A HA -0.170 2.790 4.320 -2.268 0.000 0.216 184 A C 1.593 178.926 177.584 -0.419 0.000 1.181 184 A CA 2.602 53.797 52.037 -1.404 0.000 0.620 184 A CB -0.840 17.540 19.000 -1.032 0.000 0.819 184 A HN -0.664 6.847 8.150 -1.054 0.007 0.442 185 W N -0.622 120.478 121.300 -0.333 0.000 2.358 185 W HA -0.447 4.165 4.660 -0.080 0.000 0.303 185 W C 1.435 177.899 176.519 -0.091 0.000 1.208 185 W CA 2.949 60.215 57.345 -0.131 0.000 1.274 185 W CB 0.266 29.683 29.460 -0.073 0.000 1.138 185 W HN -0.591 7.574 8.180 -0.025 0.000 0.515 186 Q N -2.672 117.058 119.800 -0.116 0.000 2.124 186 Q HA -0.420 3.796 4.340 -0.206 0.000 0.202 186 Q C 2.486 178.367 176.000 -0.198 0.000 0.977 186 Q CA 3.148 58.849 55.803 -0.169 0.000 0.850 186 Q CB -0.692 27.999 28.738 -0.078 0.000 0.901 186 Q HN -0.278 7.974 8.270 -0.030 0.000 0.429 187 F N 1.496 121.260 119.950 -0.310 0.000 2.095 187 F HA -0.366 4.075 4.527 -0.144 0.000 0.298 187 F C 1.648 177.319 175.800 -0.215 0.000 1.104 187 F CA 3.616 61.485 58.000 -0.218 0.000 1.232 187 F CB 0.022 38.897 39.000 -0.209 0.000 0.987 187 F HN -0.612 7.520 8.300 -0.127 0.091 0.475 188 L N -0.167 121.071 121.223 0.024 0.000 2.046 188 L HA -0.379 4.026 4.340 0.110 0.000 0.208 188 L C 1.523 178.241 176.870 -0.253 0.000 1.077 188 L CA 3.249 58.033 54.840 -0.093 0.000 0.747 188 L CB -0.288 41.623 42.059 -0.247 0.000 0.896 188 L HN -0.514 7.695 8.230 -0.034 0.000 0.432 189 I N -1.569 118.707 120.570 -0.492 0.000 2.226 189 I HA -0.521 3.445 4.170 -0.341 0.000 0.245 189 I C 1.970 177.980 176.117 -0.179 0.000 1.100 189 I CA 2.170 63.240 61.300 -0.384 0.000 1.374 189 I CB -1.722 35.998 38.000 -0.467 0.000 1.057 189 I HN -0.028 7.788 8.210 -0.657 0.000 0.413 190 A N -0.146 122.542 122.820 -0.221 0.000 1.902 190 A HA -0.393 3.843 4.320 -0.140 0.000 0.217 190 A C 1.893 179.376 177.584 -0.169 0.000 1.181 190 A CA 3.362 55.280 52.037 -0.198 0.000 0.623 190 A CB -0.666 18.157 19.000 -0.295 0.000 0.818 190 A HN 0.247 8.234 8.150 -0.272 0.000 0.443 191 D N -2.055 118.233 120.400 -0.186 0.000 2.123 191 D HA -0.268 4.286 4.640 -0.143 0.000 0.200 191 D C 2.776 179.063 176.300 -0.021 0.000 0.976 191 D CA 3.885 57.819 54.000 -0.111 0.000 0.831 191 D CB 0.170 40.932 40.800 -0.062 0.000 0.974 191 D HN -0.639 7.587 8.370 -0.231 0.006 0.469 192 Y N 1.306 121.562 120.300 -0.073 0.000 2.224 192 Y HA -0.336 4.223 4.550 0.016 0.000 0.289 192 Y C 0.814 176.694 175.900 -0.034 0.000 1.146 192 Y CA 3.109 61.195 58.100 -0.024 0.000 1.182 192 Y CB 0.276 38.722 38.460 -0.022 0.000 0.983 192 Y HN -0.448 7.898 8.280 0.111 0.000 0.524 193 L N -7.459 113.846 121.223 0.137 0.000 2.552 193 L HA -0.077 4.346 4.340 0.138 0.000 0.227 193 L C 0.449 177.312 176.870 -0.010 0.000 1.146 193 L CA 0.506 55.392 54.840 0.077 0.000 0.858 193 L CB -0.580 41.503 42.059 0.040 0.000 0.969 193 L HN -0.616 7.662 8.230 0.102 0.013 0.451 194 R N -0.468 120.002 120.500 -0.049 0.000 2.582 194 R HA 0.147 4.458 4.340 -0.049 0.000 0.271 194 R C -0.897 175.362 176.300 -0.067 0.000 1.078 194 R CA -2.210 53.854 56.100 -0.061 0.000 1.127 194 R CB -0.870 29.386 30.300 -0.073 0.000 1.038 194 R HN -0.551 7.487 8.270 -0.053 0.201 0.500 195 P HA 0.011 4.552 4.420 -0.046 -0.149 0.239 195 P C -0.284 176.985 177.300 -0.052 0.000 1.184 195 P CA 1.098 64.172 63.100 -0.044 0.000 0.760 195 P CB 0.146 31.832 31.700 -0.023 0.000 0.884 196 E N -1.640 118.524 120.200 -0.060 0.000 2.106 196 E HA -0.090 4.236 4.350 -0.040 0.000 0.192 196 E C -0.152 176.403 176.600 -0.075 0.000 0.984 196 E CA 1.046 57.413 56.400 -0.054 0.000 0.806 196 E CB 0.045 29.718 29.700 -0.045 0.000 0.750 196 E HN 0.160 8.387 8.360 -0.062 0.095 0.458 197 K N -4.580 115.746 120.400 -0.123 0.000 3.372 197 K HA -0.304 3.829 4.320 -0.313 0.000 0.272 197 K C -2.481 174.045 176.600 -0.124 0.000 1.037 197 K CA -0.542 55.635 56.287 -0.184 0.000 0.777 197 K CB -2.778 29.639 32.500 -0.139 0.000 1.347 197 K HN -0.596 7.575 8.250 -0.132 0.000 0.460 198 P HA -0.111 4.302 4.420 -0.011 0.000 0.268 198 P C -1.154 176.158 177.300 0.019 0.000 1.208 198 P CA -0.345 62.743 63.100 -0.019 0.000 0.777 198 P CB 0.607 32.315 31.700 0.013 0.000 0.875 199 A N 0.977 123.824 122.820 0.045 0.000 2.454 199 A HA -0.046 4.327 4.320 0.088 0.000 0.260 199 A C 0.829 178.505 177.584 0.154 0.000 1.106 199 A CA 0.023 52.110 52.037 0.084 0.000 0.780 199 A CB 0.664 19.696 19.000 0.052 0.000 1.044 199 A HN -0.022 8.147 8.150 0.032 0.000 0.498 200 F N 5.502 125.493 119.950 0.069 0.000 2.102 200 F HA -0.447 4.191 4.527 0.186 0.000 0.298 200 F C 0.697 176.566 175.800 0.114 0.000 1.105 200 F CA 3.542 61.618 58.000 0.127 0.000 1.239 200 F CB 0.213 39.276 39.000 0.105 0.000 0.991 200 F HN 0.642 9.135 8.300 0.323 0.000 0.474 201 R N -1.581 118.920 120.500 0.003 0.000 2.066 201 R HA -0.240 3.934 4.340 -0.277 0.000 0.232 201 R C 1.952 178.210 176.300 -0.070 0.000 1.131 201 R CA 3.008 59.041 56.100 -0.111 0.000 0.955 201 R CB -1.160 29.136 30.300 -0.007 0.000 0.851 201 R HN 0.224 8.595 8.270 0.168 0.000 0.432 202 K N -0.376 120.017 120.400 -0.011 0.000 2.137 202 K HA -0.133 4.189 4.320 0.004 0.000 0.202 202 K C 1.946 178.553 176.600 0.013 0.000 1.052 202 K CA 2.103 58.394 56.287 0.006 0.000 0.961 202 K CB -0.010 32.499 32.500 0.015 0.000 0.741 202 K HN -0.248 8.011 8.250 0.016 0.000 0.452 203 C N -0.440 118.873 119.300 0.021 0.000 2.413 203 C HA -0.429 4.054 4.460 0.037 0.000 0.277 203 C C 1.240 176.234 174.990 0.007 0.000 1.265 203 C CA 4.272 63.311 59.018 0.035 0.000 1.752 203 C CB -0.294 27.494 27.740 0.080 0.000 1.998 203 C HN 0.696 8.813 8.230 0.030 0.131 0.489 204 Y N 0.086 120.284 120.300 -0.170 0.000 2.165 204 Y HA -0.524 3.951 4.550 -0.124 0.000 0.286 204 Y C 1.303 177.145 175.900 -0.098 0.000 1.155 204 Y CA 4.226 62.214 58.100 -0.186 0.000 1.164 204 Y CB 0.000 38.235 38.460 -0.375 0.000 0.978 204 Y HN -0.433 7.817 8.280 -0.030 0.013 0.513 205 E N -1.117 119.132 120.200 0.081 0.000 2.077 205 E HA -0.378 4.277 4.350 0.084 -0.254 0.193 205 E C 2.643 179.222 176.600 -0.036 0.000 0.989 205 E CA 2.838 59.261 56.400 0.040 0.000 0.800 205 E CB -0.447 29.275 29.700 0.037 0.000 0.746 205 E HN -0.615 7.703 8.360 0.086 0.093 0.452 206 R N -1.669 118.811 120.500 -0.034 0.000 2.096 206 R HA -0.247 4.077 4.340 -0.026 0.000 0.235 206 R C 2.602 178.850 176.300 -0.087 0.000 1.127 206 R CA 2.188 58.269 56.100 -0.032 0.000 0.968 206 R CB -0.428 29.881 30.300 0.015 0.000 0.861 206 R HN -0.729 7.439 8.270 -0.014 0.094 0.440 207 L N 0.344 121.478 121.223 -0.149 0.000 2.083 207 L HA -0.336 3.872 4.340 -0.220 0.000 0.209 207 L C 1.373 178.111 176.870 -0.219 0.000 1.083 207 L CA 3.047 57.749 54.840 -0.231 0.000 0.752 207 L CB -0.350 41.494 42.059 -0.358 0.000 0.899 207 L HN 0.023 8.071 8.230 -0.149 0.092 0.433 208 E N -1.094 118.970 120.200 -0.227 0.000 2.085 208 E HA -0.470 3.807 4.350 -0.122 0.000 0.194 208 E C 2.294 178.842 176.600 -0.087 0.000 0.994 208 E CA 3.428 59.752 56.400 -0.127 0.000 0.801 208 E CB -0.338 29.328 29.700 -0.057 0.000 0.743 208 E HN -0.357 7.745 8.360 -0.258 0.104 0.453 209 L N -1.858 119.312 121.223 -0.089 0.000 2.083 209 L HA -0.324 3.969 4.340 -0.078 0.000 0.209 209 L C 1.906 178.701 176.870 -0.125 0.000 1.083 209 L CA 2.656 57.443 54.840 -0.088 0.000 0.752 209 L CB -0.543 41.474 42.059 -0.070 0.000 0.899 209 L HN -0.852 7.231 8.230 -0.089 0.094 0.433 210 A N -1.254 121.478 122.820 -0.147 0.000 1.902 210 A HA -0.392 3.807 4.320 -0.201 0.000 0.217 210 A C 1.608 179.080 177.584 -0.186 0.000 1.181 210 A CA 2.843 54.766 52.037 -0.190 0.000 0.623 210 A CB -0.837 17.969 19.000 -0.323 0.000 0.818 210 A HN -0.454 7.508 8.150 -0.148 0.099 0.443 211 A N -1.963 120.831 122.820 -0.044 0.000 1.940 211 A HA -0.447 3.921 4.320 0.081 0.000 0.219 211 A C 1.912 179.403 177.584 -0.155 0.000 1.176 211 A CA 2.795 54.839 52.037 0.011 0.000 0.631 211 A CB -0.597 18.472 19.000 0.114 0.000 0.814 211 A HN 0.235 8.287 8.150 -0.033 0.078 0.446 212 R N -2.876 117.537 120.500 -0.145 0.000 2.081 212 R HA -0.285 3.986 4.340 -0.114 0.000 0.235 212 R C 1.838 177.992 176.300 -0.244 0.000 1.131 212 R CA 2.223 58.233 56.100 -0.151 0.000 0.960 212 R CB -0.665 29.566 30.300 -0.114 0.000 0.856 212 R HN -0.393 7.699 8.270 -0.119 0.106 0.436 213 E N -3.001 116.997 120.200 -0.336 0.000 2.072 213 E HA -0.166 3.965 4.350 -0.364 0.000 0.191 213 E C 1.196 177.370 176.600 -0.710 0.000 0.985 213 E CA 2.053 58.160 56.400 -0.489 0.000 0.801 213 E CB -0.334 29.030 29.700 -0.559 0.000 0.750 213 E HN -0.408 7.691 8.360 -0.300 0.081 0.452 214 H N -5.241 113.393 119.070 -0.726 0.000 2.551 214 H HA 0.154 4.340 4.556 -0.618 0.000 0.271 214 H C 0.462 175.378 175.328 -0.687 0.000 0.984 214 H CA 0.469 55.941 56.048 -0.960 0.000 1.164 214 H CB 1.015 29.421 29.762 -2.259 0.000 1.437 214 H HN -0.440 7.380 8.280 -0.766 0.000 0.550 215 G N -0.030 108.554 108.800 -0.361 0.000 2.225 215 G HA2 -0.375 3.538 3.960 -0.092 0.000 0.267 215 G HA3 -0.375 3.528 3.960 -0.095 0.000 0.267 215 G C -0.485 174.427 174.900 0.020 0.000 1.024 215 G CA 0.505 45.527 45.100 -0.130 0.000 0.784 215 G HN 0.202 8.017 8.290 -0.379 0.247 0.507 216 W N -1.699 119.642 121.300 0.068 0.000 2.190 216 W HA -0.128 4.747 4.660 0.092 -0.160 0.330 216 W C 0.678 177.231 176.519 0.057 0.000 1.299 216 W CA -1.931 55.455 57.345 0.069 0.000 1.215 216 W CB -0.079 29.406 29.460 0.042 0.000 1.147 216 W HN -0.661 7.382 8.180 -0.186 0.026 0.563 217 S N 3.531 119.438 115.700 0.346 0.000 2.473 217 S HA 0.162 4.726 4.470 0.156 0.000 0.312 217 S C -0.611 174.005 174.600 0.027 0.000 1.087 217 S CA -0.203 58.133 58.200 0.227 0.000 1.077 217 S CB -0.211 63.222 63.200 0.389 0.000 1.065 217 S HN -0.110 8.696 8.310 0.404 -0.253 0.510 218 I N 1.663 122.199 120.570 -0.057 0.000 2.638 218 I HA 0.200 4.302 4.170 -0.113 0.000 0.286 218 I C -1.624 174.165 176.117 -0.547 0.000 1.088 218 I CA -2.689 58.509 61.300 -0.170 0.000 1.397 218 I CB -0.242 37.748 38.000 -0.016 0.000 1.414 218 I HN -0.534 7.692 8.210 0.026 0.000 0.566 219 P HA 0.183 3.870 4.420 -1.222 0.000 0.276 219 P C -0.812 176.410 177.300 -0.131 0.000 1.261 219 P CA -0.926 61.797 63.100 -0.629 0.000 0.800 219 P CB 1.113 32.664 31.700 -0.249 0.000 1.066 220 S N -0.260 115.400 115.700 -0.068 0.000 2.568 220 S HA -0.171 4.276 4.470 -0.038 0.000 0.282 220 S C 1.592 176.187 174.600 -0.009 0.000 1.338 220 S CA 0.508 58.695 58.200 -0.020 0.000 1.045 220 S CB 0.793 63.997 63.200 0.008 0.000 0.873 220 S HN 0.178 8.452 8.310 -0.060 0.000 0.516 221 R N 3.049 123.442 120.500 -0.178 0.000 2.117 221 R HA -0.411 3.730 4.340 -0.332 0.000 0.243 221 R C 2.098 178.465 176.300 0.112 0.000 1.143 221 R CA 3.796 59.732 56.100 -0.273 0.000 0.968 221 R CB -0.370 29.585 30.300 -0.575 0.000 0.863 221 R HN 0.595 8.725 8.270 -0.232 0.000 0.444 222 A N -2.472 120.399 122.820 0.086 0.000 1.902 222 A HA -0.113 4.340 4.320 0.221 0.000 0.217 222 A C 2.152 179.844 177.584 0.180 0.000 1.181 222 A CA 3.155 55.288 52.037 0.159 0.000 0.623 222 A CB -1.011 18.045 19.000 0.094 0.000 0.818 222 A HN 0.242 8.390 8.150 0.014 0.010 0.443 223 T N 1.553 116.185 114.554 0.130 0.000 2.746 223 T HA -0.417 3.971 4.350 0.063 0.000 0.267 223 T C 1.779 176.561 174.700 0.137 0.000 1.039 223 T CA 4.480 66.637 62.100 0.096 0.000 1.142 223 T CB -0.542 68.368 68.868 0.070 0.000 0.866 223 T HN -0.713 7.507 8.240 0.101 0.080 0.444 224 A N 1.775 124.771 122.820 0.293 0.000 1.845 224 A HA -0.241 4.371 4.320 0.487 0.000 0.215 224 A C 1.563 179.444 177.584 0.495 0.000 1.195 224 A CA 3.012 55.382 52.037 0.555 0.000 0.616 224 A CB -0.919 18.566 19.000 0.808 0.000 0.832 224 A HN -0.558 7.685 8.150 0.288 0.080 0.443 225 F N -0.137 119.966 119.950 0.256 0.000 2.134 225 F HA -0.380 4.039 4.527 -0.180 0.000 0.299 225 F C 1.409 177.193 175.800 -0.026 0.000 1.097 225 F CA 2.556 60.519 58.000 -0.061 0.000 1.264 225 F CB 0.191 39.035 39.000 -0.260 0.000 1.001 225 F HN -0.630 8.046 8.300 0.626 0.000 0.479 226 R N -0.945 119.510 120.500 -0.076 0.000 2.091 226 R HA -0.474 3.661 4.340 -0.342 0.000 0.238 226 R C 2.150 178.329 176.300 -0.202 0.000 1.136 226 R CA 3.621 59.604 56.100 -0.196 0.000 0.959 226 R CB -0.188 30.087 30.300 -0.042 0.000 0.856 226 R HN -0.117 8.240 8.270 0.145 0.000 0.437 227 R N -1.003 119.441 120.500 -0.094 0.000 2.092 227 R HA -0.228 4.046 4.340 -0.110 0.000 0.231 227 R C 3.072 179.355 176.300 -0.029 0.000 1.119 227 R CA 3.021 59.076 56.100 -0.075 0.000 0.970 227 R CB -0.279 29.918 30.300 -0.170 0.000 0.864 227 R HN -0.298 7.875 8.270 -0.018 0.086 0.440 228 I N 0.404 120.950 120.570 -0.041 0.000 2.264 228 I HA -0.411 3.726 4.170 -0.055 0.000 0.248 228 I C 2.384 178.319 176.117 -0.304 0.000 1.111 228 I CA 3.215 64.410 61.300 -0.174 0.000 1.382 228 I CB -1.107 36.701 38.000 -0.321 0.000 1.060 228 I HN 0.240 8.368 8.210 0.009 0.087 0.418 229 Q N -2.575 116.948 119.800 -0.462 0.000 2.226 229 Q HA -0.275 3.846 4.340 -0.365 0.000 0.204 229 Q C 2.563 178.441 176.000 -0.203 0.000 0.975 229 Q CA 2.751 58.323 55.803 -0.386 0.000 0.866 229 Q CB -0.791 27.668 28.738 -0.466 0.000 0.915 229 Q HN -0.036 7.783 8.270 -0.594 0.095 0.440 230 Q N -0.952 118.755 119.800 -0.156 0.000 2.436 230 Q HA -0.108 4.179 4.340 -0.087 0.000 0.209 230 Q C 0.975 176.936 176.000 -0.064 0.000 0.965 230 Q CA 1.980 57.728 55.803 -0.092 0.000 0.910 230 Q CB -1.000 27.695 28.738 -0.072 0.000 0.980 230 Q HN -0.386 7.641 8.270 -0.169 0.142 0.491 231 L N -3.020 118.160 121.223 -0.071 0.000 2.141 231 L HA -0.199 4.129 4.340 -0.020 0.000 0.209 231 L C -0.316 176.529 176.870 -0.043 0.000 1.094 231 L CA 0.962 55.776 54.840 -0.045 0.000 0.763 231 L CB 0.326 42.349 42.059 -0.060 0.000 0.908 231 L HN -0.388 7.604 8.230 -0.102 0.177 0.437 232 D N -6.475 113.889 120.400 -0.061 0.000 10.581 232 D HA -0.098 4.513 4.640 -0.048 0.000 0.326 232 D C 0.128 176.410 176.300 -0.029 0.000 3.160 232 D CA 0.305 54.280 54.000 -0.042 0.000 2.741 232 D CB -0.520 40.267 40.800 -0.023 0.000 1.262 232 D HN -0.774 7.416 8.370 -0.089 0.126 0.955 233 E N 0.582 120.773 120.200 -0.016 0.000 2.204 233 E HA -0.249 4.107 4.350 0.010 0.000 0.195 233 E C 1.702 178.312 176.600 0.017 0.000 0.990 233 E CA 2.821 59.224 56.400 0.005 0.000 0.821 233 E CB -0.434 29.271 29.700 0.008 0.000 0.750 233 E HN 0.352 8.701 8.360 -0.018 0.000 0.477 234 A N 0.077 122.903 122.820 0.010 0.000 1.978 234 A HA -0.160 4.171 4.320 0.020 0.000 0.220 234 A C 1.562 179.161 177.584 0.026 0.000 1.170 234 A CA 2.724 54.771 52.037 0.016 0.000 0.636 234 A CB -1.086 17.919 19.000 0.010 0.000 0.810 234 A HN 0.282 8.409 8.150 0.002 0.023 0.448 235 M N -1.764 117.849 119.600 0.021 0.000 2.267 235 M HA -0.303 4.198 4.480 0.035 0.000 0.263 235 M C 1.417 177.770 176.300 0.088 0.000 1.063 235 M CA 1.970 57.292 55.300 0.036 0.000 1.090 235 M CB -0.974 31.625 32.600 -0.002 0.000 1.392 235 M HN -0.448 7.702 8.290 0.007 0.144 0.422 236 V N -0.582 119.385 119.914 0.090 0.000 2.407 236 V HA -0.466 3.776 4.120 0.202 0.000 0.248 236 V C 1.795 177.939 176.094 0.083 0.000 1.055 236 V CA 4.782 67.155 62.300 0.122 0.000 1.049 236 V CB -0.831 31.047 31.823 0.092 0.000 0.662 236 V HN 0.291 8.349 8.190 0.061 0.169 0.455 237 V N 0.456 120.404 119.914 0.056 0.000 2.515 237 V HA -0.488 3.654 4.120 0.036 0.000 0.250 237 V C 1.360 177.480 176.094 0.043 0.000 1.058 237 V CA 3.743 66.068 62.300 0.041 0.000 1.064 237 V CB -0.848 30.993 31.823 0.030 0.000 0.675 237 V HN -0.227 7.882 8.190 0.051 0.111 0.461 238 A N -0.077 122.774 122.820 0.052 0.000 1.940 238 A HA -0.221 4.238 4.320 0.034 -0.119 0.219 238 A C 0.668 178.286 177.584 0.056 0.000 1.176 238 A CA 2.771 54.838 52.037 0.049 0.000 0.631 238 A CB -0.741 18.291 19.000 0.054 0.000 0.814 238 A HN -0.488 7.562 8.150 0.056 0.134 0.446 239 C N -2.958 116.390 119.300 0.081 0.000 2.475 239 C HA -0.160 4.507 4.460 0.035 -0.186 0.279 239 C C 1.024 176.017 174.990 0.005 0.000 1.322 239 C CA 0.900 59.944 59.018 0.043 0.000 1.734 239 C CB 0.447 28.207 27.740 0.033 0.000 2.005 239 C HN -0.438 7.731 8.230 0.106 0.125 0.495 240 R N -1.719 118.792 120.500 0.018 0.000 2.310 240 R HA -0.112 4.227 4.340 -0.002 0.000 0.202 240 R C 0.585 176.897 176.300 0.020 0.000 0.933 240 R CA 1.274 57.380 56.100 0.011 0.000 1.054 240 R CB -0.097 30.211 30.300 0.014 0.000 0.985 240 R HN -0.169 8.044 8.270 0.036 0.078 0.489 241 E N -3.220 116.994 120.200 0.023 0.000 2.501 241 E HA -0.212 4.156 4.350 0.030 0.000 0.203 241 E C 0.585 177.201 176.600 0.026 0.000 1.072 241 E CA 0.248 56.663 56.400 0.025 0.000 0.885 241 E CB -0.989 28.723 29.700 0.020 0.000 0.813 241 E HN -0.239 7.904 8.360 0.024 0.231 0.556 242 G N 0.459 109.272 108.800 0.021 0.000 2.097 242 G HA2 -0.305 3.660 3.960 0.009 0.000 0.256 242 G HA3 -0.305 3.666 3.960 0.017 0.000 0.256 242 G C -0.517 174.411 174.900 0.047 0.000 1.082 242 G CA 0.266 45.379 45.100 0.021 0.000 0.956 242 G HN -0.430 7.752 8.290 0.015 0.117 0.420 243 E N 2.066 122.282 120.200 0.026 0.000 2.313 243 E HA -0.053 4.341 4.350 0.074 0.000 0.276 243 E C -0.128 176.483 176.600 0.018 0.000 1.031 243 E CA 0.093 56.502 56.400 0.014 0.000 0.857 243 E CB 0.799 30.465 29.700 -0.057 0.000 1.040 243 E HN -0.078 8.286 8.360 0.006 0.000 0.408 244 H N -1.295 117.771 119.070 -0.006 0.000 2.481 244 H HA 0.286 4.838 4.556 -0.007 0.000 0.339 244 H C -0.958 174.367 175.328 -0.005 0.000 1.131 244 H CA -0.543 55.501 56.048 -0.006 0.000 1.301 244 H CB 0.867 30.626 29.762 -0.005 0.000 1.476 244 H HN 0.171 8.504 8.280 0.088 0.000 0.529 245 A N 3.794 126.599 122.820 -0.026 0.000 2.500 245 A HA 0.016 4.273 4.320 -0.105 0.000 0.291 245 A C -1.382 176.204 177.584 0.004 0.000 1.048 245 A CA -0.014 51.984 52.037 -0.065 0.000 0.791 245 A CB 0.772 19.718 19.000 -0.090 0.000 1.309 245 A HN 0.308 8.493 8.150 0.058 0.000 0.397 246 L N 3.800 125.035 121.223 0.020 0.000 2.304 246 L HA 0.061 4.408 4.340 0.012 0.000 0.247 246 L C -1.024 175.856 176.870 0.017 0.000 1.110 246 L CA 1.125 55.978 54.840 0.022 0.000 1.249 246 L CB 0.125 42.206 42.059 0.038 0.000 2.495 246 L HN 0.272 8.514 8.230 0.021 0.000 0.543 247 M N 0.000 119.615 119.600 0.025 0.000 2.572 247 M HA 0.000 4.494 4.480 0.024 0.000 0.227 247 M CA 0.000 55.311 55.300 0.018 0.000 0.988 247 M CB 0.000 32.604 32.600 0.007 0.000 1.302 247 M HN 0.000 8.314 8.290 0.041 0.000 0.411