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 1vrc_1_C DATA FIRST_RESID 201 DATA SEQUENCE MFQQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 201 M HA 0.000 4.532 4.480 0.087 0.000 0.227 201 M C 0.000 176.408 176.300 0.181 0.000 1.140 201 M CA 0.000 55.354 55.300 0.091 0.000 0.988 201 M CB 0.000 32.629 32.600 0.048 0.000 1.302 202 F N 3.400 123.341 119.950 -0.016 0.000 2.591 202 F HA 0.498 5.017 4.527 -0.013 0.000 0.309 202 F C -2.663 173.126 175.800 -0.018 0.000 1.098 202 F CA -0.654 57.336 58.000 -0.018 0.000 0.937 202 F CB 4.195 43.181 39.000 -0.024 0.000 1.250 202 F HN 0.461 8.857 8.300 0.161 0.000 0.447 203 Q N 3.233 122.465 119.800 -0.948 0.000 2.482 203 Q HA 0.744 4.973 4.340 -0.467 -0.169 0.286 203 Q C -2.028 173.510 176.000 -0.770 0.000 1.007 203 Q CA -1.472 53.952 55.803 -0.631 0.000 0.801 203 Q CB 4.168 32.730 28.738 -0.294 0.000 1.455 203 Q HN 0.196 7.685 8.270 -1.302 0.000 0.398 204 Q N -2.226 117.311 119.800 -0.438 0.000 2.391 204 Q HA 0.349 4.526 4.340 -0.272 0.000 0.279 204 Q C -2.221 173.692 176.000 -0.144 0.000 1.028 204 Q CA -0.929 54.707 55.803 -0.278 0.000 0.836 204 Q CB 4.974 33.587 28.738 -0.208 0.000 1.414 204 Q HN 0.666 8.749 8.270 -0.311 0.000 0.397 205 E N 2.550 122.690 120.200 -0.099 0.000 2.248 205 E HA 0.764 5.243 4.350 -0.071 -0.172 0.272 205 E C -0.842 175.731 176.600 -0.045 0.000 1.008 205 E CA -0.852 55.508 56.400 -0.067 0.000 0.856 205 E CB 2.043 31.709 29.700 -0.057 0.000 1.120 205 E HN 0.237 8.540 8.360 -0.096 0.000 0.397 206 V N 3.122 123.012 119.914 -0.040 0.000 3.012 206 V HA 0.349 4.456 4.120 -0.021 0.000 0.307 206 V C -2.068 174.005 176.094 -0.035 0.000 1.166 206 V CA -1.538 60.746 62.300 -0.028 0.000 0.974 206 V CB 3.914 35.728 31.823 -0.016 0.000 1.040 206 V HN 0.606 8.767 8.190 -0.047 0.000 0.428 207 T N 8.403 122.940 114.554 -0.027 0.000 2.837 207 T HA 0.266 4.731 4.350 -0.036 -0.136 0.285 207 T C -0.742 173.939 174.700 -0.031 0.000 0.984 207 T CA 0.306 62.388 62.100 -0.030 0.000 1.049 207 T CB 0.720 69.576 68.868 -0.021 0.000 0.947 207 T HN -0.033 8.195 8.240 -0.020 0.000 0.472 208 I N 7.828 128.374 120.570 -0.039 0.000 2.322 208 I HA 0.022 4.168 4.170 -0.041 0.000 0.292 208 I C 0.172 176.276 176.117 -0.022 0.000 1.060 208 I CA 0.045 61.321 61.300 -0.040 0.000 1.309 208 I CB 0.381 38.347 38.000 -0.056 0.000 1.415 208 I HN 0.516 8.700 8.210 -0.042 0.000 0.492 209 T N 6.282 120.829 114.554 -0.012 0.000 3.054 209 T HA 0.030 4.376 4.350 -0.007 0.000 0.255 209 T C -0.517 174.185 174.700 0.004 0.000 1.035 209 T CA -1.009 61.089 62.100 -0.004 0.000 0.941 209 T CB -0.015 68.853 68.868 -0.001 0.000 1.026 209 T HN 0.300 8.533 8.240 -0.012 0.000 0.533 210 A N 3.022 125.848 122.820 0.011 0.000 2.425 210 A HA 0.271 4.606 4.320 0.025 0.000 0.249 210 A C -0.430 177.166 177.584 0.021 0.000 1.084 210 A CA -1.787 50.266 52.037 0.026 0.000 0.781 210 A CB -0.200 18.831 19.000 0.052 0.000 1.019 210 A HN -0.360 7.793 8.150 0.006 0.000 0.490 211 P HA -0.252 4.167 4.420 -0.002 0.000 0.216 211 P C -0.130 177.170 177.300 -0.000 0.000 1.157 211 P CA 2.381 65.481 63.100 0.000 0.000 0.880 211 P CB 0.221 31.914 31.700 -0.011 0.000 0.791 212 N N -4.245 114.460 118.700 0.009 0.000 2.320 212 N HA 0.071 4.811 4.740 0.001 0.000 0.237 212 N C 0.830 176.373 175.510 0.055 0.000 1.129 212 N CA -0.843 52.215 53.050 0.014 0.000 0.854 212 N CB -0.213 38.257 38.487 -0.030 0.000 1.083 212 N HN -0.144 8.249 8.380 0.021 0.000 0.504 213 G N -0.098 108.726 108.800 0.040 0.000 2.575 213 G HA2 -0.424 3.538 3.960 0.003 0.000 0.267 213 G HA3 -0.424 3.692 3.960 0.008 -0.151 0.267 213 G C -0.711 174.217 174.900 0.046 0.000 1.264 213 G CA 0.174 45.288 45.100 0.023 0.000 0.935 213 G HN 0.042 8.161 8.290 0.028 0.188 0.568 214 L N 4.001 125.218 121.223 -0.011 0.000 2.391 214 L HA 0.036 4.342 4.340 -0.057 0.000 0.249 214 L C -0.562 176.292 176.870 -0.027 0.000 1.308 214 L CA -0.873 53.934 54.840 -0.055 0.000 1.209 214 L CB -1.014 40.966 42.059 -0.133 0.000 1.401 214 L HN -0.129 8.083 8.230 -0.031 0.000 0.416 215 H N 2.646 121.707 119.070 -0.015 0.000 2.465 215 H HA -0.002 4.551 4.556 -0.006 0.000 0.367 215 H C 0.578 175.912 175.328 0.010 0.000 1.737 215 H CA -0.347 55.699 56.048 -0.003 0.000 1.447 215 H CB 0.616 30.379 29.762 0.001 0.000 1.620 215 H HN -0.113 8.254 8.280 0.210 0.039 0.587 216 T N 0.503 115.074 114.554 0.028 0.000 2.565 216 T HA -0.485 3.848 4.350 -0.028 0.000 0.265 216 T C 1.716 176.325 174.700 -0.152 0.000 1.082 216 T CA 6.282 68.370 62.100 -0.020 0.000 1.173 216 T CB -0.231 68.698 68.868 0.101 0.000 0.864 216 T HN 0.313 8.715 8.240 0.269 0.000 0.425 217 R N -0.334 120.043 120.500 -0.204 0.000 2.073 217 R HA -0.125 4.186 4.340 -0.048 0.000 0.234 217 R C -0.914 175.271 176.300 -0.192 0.000 1.134 217 R CA 4.956 60.980 56.100 -0.128 0.000 0.952 217 R CB -1.712 28.593 30.300 0.008 0.000 0.850 217 R HN -0.387 7.829 8.270 -0.090 0.000 0.433 218 P HA -0.137 4.243 4.420 -0.066 0.000 0.219 218 P C 1.002 178.264 177.300 -0.063 0.000 1.150 218 P CA 2.217 65.210 63.100 -0.179 0.000 0.814 218 P CB -0.670 30.899 31.700 -0.218 0.000 0.787 219 A N -1.922 120.829 122.820 -0.115 0.000 1.930 219 A HA -0.231 4.111 4.320 0.038 0.000 0.217 219 A C 1.886 179.518 177.584 0.081 0.000 1.175 219 A CA 3.001 55.036 52.037 -0.003 0.000 0.627 219 A CB -0.974 18.004 19.000 -0.038 0.000 0.815 219 A HN 0.176 8.162 8.150 -0.238 0.021 0.443 220 A N -2.015 120.825 122.820 0.033 0.000 1.929 220 A HA -0.299 4.060 4.320 0.063 0.000 0.216 220 A C 2.365 179.984 177.584 0.059 0.000 1.176 220 A CA 2.865 54.932 52.037 0.049 0.000 0.628 220 A CB -0.759 18.255 19.000 0.024 0.000 0.816 220 A HN -0.305 7.834 8.150 -0.019 0.000 0.444 221 Q N -0.812 119.021 119.800 0.055 0.000 2.119 221 Q HA -0.331 4.029 4.340 0.032 0.000 0.201 221 Q C 2.408 178.460 176.000 0.087 0.000 0.972 221 Q CA 2.771 58.608 55.803 0.056 0.000 0.847 221 Q CB 0.006 28.775 28.738 0.050 0.000 0.903 221 Q HN -0.319 7.893 8.270 0.031 0.077 0.433 222 F N 1.296 121.249 119.950 0.005 0.000 2.095 222 F HA -0.396 4.158 4.527 0.044 0.000 0.298 222 F C 1.243 177.070 175.800 0.044 0.000 1.104 222 F CA 3.577 61.592 58.000 0.026 0.000 1.232 222 F CB 0.204 39.209 39.000 0.008 0.000 0.987 222 F HN 0.003 8.454 8.300 0.252 0.000 0.475 223 V N 0.145 120.143 119.914 0.139 0.000 2.343 223 V HA -0.606 3.697 4.120 0.025 -0.167 0.247 223 V C 2.073 178.147 176.094 -0.035 0.000 1.051 223 V CA 4.014 66.350 62.300 0.059 0.000 1.036 223 V CB -0.145 31.749 31.823 0.118 0.000 0.654 223 V HN -0.135 8.210 8.190 0.259 0.000 0.451 224 K N -0.811 119.576 120.400 -0.022 0.000 2.097 224 K HA -0.407 3.894 4.320 -0.031 0.000 0.206 224 K C 1.665 178.217 176.600 -0.081 0.000 1.049 224 K CA 3.330 59.593 56.287 -0.039 0.000 0.933 224 K CB -0.193 32.295 32.500 -0.021 0.000 0.717 224 K HN -0.316 7.861 8.250 0.010 0.079 0.442 225 E N -1.729 118.409 120.200 -0.103 0.000 2.107 225 E HA -0.216 4.070 4.350 -0.107 0.000 0.191 225 E C 2.597 179.163 176.600 -0.056 0.000 0.982 225 E CA 2.527 58.869 56.400 -0.097 0.000 0.809 225 E CB 0.072 29.732 29.700 -0.066 0.000 0.756 225 E HN -0.599 7.700 8.360 -0.102 0.000 0.459 226 A N 0.723 123.444 122.820 -0.164 0.000 1.908 226 A HA -0.316 4.092 4.320 0.147 0.000 0.218 226 A C 1.993 179.618 177.584 0.068 0.000 1.181 226 A CA 3.181 55.195 52.037 -0.038 0.000 0.627 226 A CB -0.702 18.182 19.000 -0.193 0.000 0.818 226 A HN 0.223 8.109 8.150 -0.321 0.071 0.445 227 K N -3.818 116.567 120.400 -0.024 0.000 2.442 227 K HA -0.198 4.122 4.320 0.001 0.000 0.198 227 K C 1.832 178.370 176.600 -0.103 0.000 1.044 227 K CA 1.912 58.179 56.287 -0.033 0.000 0.948 227 K CB -0.190 32.288 32.500 -0.035 0.000 0.762 227 K HN -0.268 7.950 8.250 -0.053 0.000 0.472 228 G N -2.356 106.303 108.800 -0.235 0.000 2.650 228 G HA2 -0.035 3.749 3.960 -0.294 0.000 0.214 228 G HA3 -0.035 3.568 3.960 -0.596 0.000 0.214 228 G C -0.283 174.244 174.900 -0.622 0.000 1.136 228 G CA -0.097 44.733 45.100 -0.450 0.000 0.789 228 G HN -0.593 7.390 8.290 -0.209 0.182 0.536 229 F N -0.356 119.543 119.950 -0.085 0.000 2.425 229 F HA 0.240 4.784 4.527 -0.086 -0.068 0.331 229 F C 0.260 176.027 175.800 -0.054 0.000 1.085 229 F CA -1.573 56.378 58.000 -0.081 0.000 1.028 229 F CB 1.852 40.795 39.000 -0.094 0.000 1.177 229 F HN -0.643 7.478 8.300 -0.030 0.161 0.487 230 T N 0.910 115.542 114.554 0.130 0.000 2.985 230 T HA -0.095 4.282 4.350 0.045 0.000 0.266 230 T C 0.997 175.740 174.700 0.071 0.000 1.076 230 T CA 1.532 63.672 62.100 0.067 0.000 1.135 230 T CB 0.324 69.214 68.868 0.037 0.000 0.890 230 T HN 0.284 8.889 8.240 0.145 -0.278 0.480 231 S N 2.888 118.640 115.700 0.087 0.000 2.569 231 S HA -0.262 4.233 4.470 0.043 0.000 0.274 231 S C -0.576 174.055 174.600 0.051 0.000 1.353 231 S CA 2.094 60.328 58.200 0.055 0.000 1.023 231 S CB 0.696 63.918 63.200 0.037 0.000 0.876 231 S HN -0.566 8.073 8.310 0.119 -0.257 0.540 232 E N 2.108 122.330 120.200 0.038 0.000 2.259 232 E HA 0.091 4.464 4.350 0.039 0.000 0.281 232 E C -1.813 174.806 176.600 0.032 0.000 1.037 232 E CA -0.837 55.584 56.400 0.035 0.000 0.854 232 E CB 0.112 29.829 29.700 0.028 0.000 1.051 232 E HN -0.222 8.158 8.360 0.033 0.000 0.409 233 I N 6.336 126.928 120.570 0.036 0.000 2.545 233 I HA 0.716 5.102 4.170 0.023 -0.202 0.292 233 I C -0.511 175.633 176.117 0.046 0.000 1.040 233 I CA -1.472 59.849 61.300 0.034 0.000 1.068 233 I CB 3.746 41.766 38.000 0.033 0.000 1.251 233 I HN 0.271 8.507 8.210 0.042 0.000 0.424 234 T N 8.302 122.878 114.554 0.037 0.000 2.863 234 T HA 0.693 5.231 4.350 0.040 -0.164 0.285 234 T C -1.279 173.442 174.700 0.035 0.000 1.009 234 T CA -1.278 60.841 62.100 0.032 0.000 0.989 234 T CB 2.354 71.228 68.868 0.010 0.000 1.004 234 T HN 0.901 9.156 8.240 0.025 0.000 0.455 235 V N 7.268 127.201 119.914 0.032 0.000 2.398 235 V HA 0.612 4.919 4.120 0.001 -0.186 0.286 235 V C -1.067 175.011 176.094 -0.027 0.000 1.026 235 V CA -1.180 61.122 62.300 0.003 0.000 0.868 235 V CB 1.578 33.397 31.823 -0.006 0.000 0.982 235 V HN 1.185 9.394 8.190 0.031 0.000 0.443 236 T N 10.480 125.010 114.554 -0.040 0.000 2.847 236 T HA 0.789 5.350 4.350 -0.042 -0.237 0.291 236 T C -1.500 173.169 174.700 -0.051 0.000 0.998 236 T CA -0.838 61.236 62.100 -0.043 0.000 0.967 236 T CB 1.472 70.317 68.868 -0.039 0.000 0.954 236 T HN 0.812 9.026 8.240 -0.042 0.000 0.441 237 S N 5.471 121.140 115.700 -0.052 0.000 2.605 237 S HA 0.455 4.893 4.470 -0.052 0.000 0.308 237 S C -0.226 174.347 174.600 -0.044 0.000 1.113 237 S CA -1.997 56.172 58.200 -0.053 0.000 1.049 237 S CB 1.688 64.851 63.200 -0.061 0.000 1.001 237 S HN 0.948 9.132 8.310 -0.051 0.096 0.480 238 N N 9.345 128.022 118.700 -0.038 0.000 2.721 238 N HA -0.382 4.341 4.740 -0.029 0.000 0.249 238 N C -0.566 174.926 175.510 -0.029 0.000 1.072 238 N CA 0.958 53.989 53.050 -0.032 0.000 0.710 238 N CB -0.311 38.158 38.487 -0.030 0.000 0.993 238 N HN 1.162 9.519 8.380 -0.039 0.000 0.547 239 G N -5.189 103.593 108.800 -0.030 0.000 2.143 239 G HA2 -0.438 3.507 3.960 -0.026 0.000 0.249 239 G HA3 -0.438 3.508 3.960 -0.023 0.000 0.249 239 G C -1.020 173.864 174.900 -0.028 0.000 0.981 239 G CA 0.324 45.408 45.100 -0.027 0.000 0.665 239 G HN 0.432 8.689 8.290 -0.033 0.013 0.528 240 K N 0.854 121.234 120.400 -0.033 0.000 2.324 240 K HA 0.339 4.640 4.320 -0.032 0.000 0.253 240 K C -1.579 174.997 176.600 -0.041 0.000 0.932 240 K CA -1.191 55.074 56.287 -0.037 0.000 0.799 240 K CB 2.999 35.473 32.500 -0.042 0.000 1.154 240 K HN -0.291 7.775 8.250 -0.036 0.163 0.425 241 S N 2.461 118.137 115.700 -0.039 0.000 2.600 241 S HA 1.008 5.688 4.470 -0.037 -0.232 0.300 241 S C -1.220 173.354 174.600 -0.044 0.000 1.087 241 S CA -1.388 56.790 58.200 -0.036 0.000 0.965 241 S CB 3.233 66.419 63.200 -0.024 0.000 1.089 241 S HN 0.410 8.698 8.310 -0.036 0.000 0.496 242 A N 1.244 124.043 122.820 -0.035 0.000 2.572 242 A HA 0.427 4.721 4.320 -0.044 0.000 0.295 242 A C -2.702 174.884 177.584 0.003 0.000 1.072 242 A CA -0.925 51.091 52.037 -0.035 0.000 0.691 242 A CB 3.083 22.046 19.000 -0.062 0.000 1.291 242 A HN 0.636 8.770 8.150 -0.026 0.000 0.404 243 S N 0.440 116.150 115.700 0.015 0.000 2.531 243 S HA 0.055 4.690 4.470 0.042 -0.140 0.279 243 S C 1.531 176.176 174.600 0.075 0.000 1.305 243 S CA -0.566 57.660 58.200 0.044 0.000 1.058 243 S CB 0.692 63.920 63.200 0.046 0.000 0.899 243 S HN 0.272 8.584 8.310 0.004 0.000 0.493 244 A N 8.566 131.453 122.820 0.112 0.000 2.209 244 A HA -0.103 4.372 4.320 0.258 0.000 0.212 244 A C 0.295 177.968 177.584 0.148 0.000 1.158 244 A CA 1.840 54.003 52.037 0.209 0.000 0.742 244 A CB -0.149 19.018 19.000 0.279 0.000 0.790 244 A HN 0.814 8.909 8.150 0.095 0.112 0.472 245 K N -3.940 116.514 120.400 0.090 0.000 2.410 245 K HA 0.152 4.505 4.320 0.055 0.000 0.200 245 K C -1.237 175.408 176.600 0.075 0.000 1.023 245 K CA -0.523 55.804 56.287 0.066 0.000 1.149 245 K CB 0.335 32.864 32.500 0.049 0.000 0.859 245 K HN -0.441 7.789 8.250 0.081 0.069 0.514 246 S N -0.683 115.071 115.700 0.089 0.000 2.789 246 S HA 0.269 4.801 4.470 0.104 0.000 0.286 246 S C -0.520 174.137 174.600 0.095 0.000 1.153 246 S CA -2.093 56.167 58.200 0.100 0.000 1.084 246 S CB 0.785 64.050 63.200 0.108 0.000 1.036 246 S HN -0.722 7.558 8.310 0.095 0.086 0.484 247 L N 10.043 131.332 121.223 0.111 0.000 2.079 247 L HA -0.210 4.179 4.340 0.082 0.000 0.210 247 L C 0.214 177.145 176.870 0.102 0.000 1.081 247 L CA 2.666 57.565 54.840 0.099 0.000 0.752 247 L CB -0.049 42.070 42.059 0.101 0.000 0.896 247 L HN 0.716 9.012 8.230 0.111 0.000 0.433 248 F N -0.295 119.671 119.950 0.028 0.000 2.075 248 F HA -0.404 4.134 4.527 0.018 0.000 0.297 248 F C 0.560 176.371 175.800 0.019 0.000 1.113 248 F CA 2.617 60.630 58.000 0.021 0.000 1.218 248 F CB -0.314 38.697 39.000 0.018 0.000 0.984 248 F HN -0.221 8.235 8.300 0.276 0.010 0.472 249 K N -2.287 117.773 120.400 -0.567 0.000 2.148 249 K HA -0.268 3.425 4.320 -1.044 0.000 0.204 249 K C 2.316 178.713 176.600 -0.338 0.000 1.050 249 K CA 2.703 58.617 56.287 -0.622 0.000 0.942 249 K CB -0.432 31.905 32.500 -0.272 0.000 0.724 249 K HN -0.423 7.736 8.250 -0.153 0.000 0.446 250 L N -0.808 120.307 121.223 -0.180 0.000 2.131 250 L HA -0.362 3.917 4.340 -0.103 0.000 0.210 250 L C 2.245 179.043 176.870 -0.120 0.000 1.092 250 L CA 3.159 57.935 54.840 -0.106 0.000 0.759 250 L CB -0.240 41.800 42.059 -0.032 0.000 0.903 250 L HN -0.171 7.961 8.230 -0.128 0.021 0.435 251 Q N -4.766 114.957 119.800 -0.130 0.000 2.437 251 Q HA -0.208 4.101 4.340 -0.052 0.000 0.210 251 Q C 1.234 177.171 176.000 -0.106 0.000 0.972 251 Q CA 1.845 57.598 55.803 -0.083 0.000 0.903 251 Q CB 0.067 28.789 28.738 -0.027 0.000 0.967 251 Q HN -0.538 7.526 8.270 -0.152 0.115 0.486 252 T N -5.541 108.906 114.554 -0.179 0.000 3.100 252 T HA -0.028 4.262 4.350 -0.100 0.000 0.253 252 T C 0.214 174.854 174.700 -0.101 0.000 1.118 252 T CA 0.594 62.605 62.100 -0.147 0.000 1.058 252 T CB 0.501 69.242 68.868 -0.212 0.000 0.953 252 T HN -0.431 7.463 8.240 -0.240 0.202 0.515 253 L N 1.209 122.373 121.223 -0.098 0.000 2.399 253 L HA 0.211 4.509 4.340 -0.070 0.000 0.265 253 L C -0.032 176.801 176.870 -0.063 0.000 1.089 253 L CA -0.491 54.302 54.840 -0.078 0.000 0.802 253 L CB 1.402 43.410 42.059 -0.085 0.000 1.180 253 L HN -0.780 7.218 8.230 -0.111 0.165 0.454 254 G N 0.303 109.071 108.800 -0.054 0.000 2.391 254 G HA2 0.031 3.968 3.960 -0.038 0.000 0.305 254 G HA3 0.031 3.968 3.960 -0.038 0.000 0.305 254 G C -0.683 174.185 174.900 -0.053 0.000 1.072 254 G CA -0.142 44.931 45.100 -0.044 0.000 1.016 254 G HN 0.112 8.370 8.290 -0.054 0.000 0.418 255 L N 4.843 126.033 121.223 -0.054 0.000 3.100 255 L HA 0.375 4.671 4.340 -0.073 0.000 0.259 255 L C -0.408 176.435 176.870 -0.046 0.000 1.316 255 L CA -1.737 53.063 54.840 -0.068 0.000 0.992 255 L CB -0.982 41.018 42.059 -0.097 0.000 1.390 255 L HN -0.058 8.145 8.230 -0.046 0.000 0.550 256 T N -2.990 111.545 114.554 -0.033 0.000 2.788 256 T HA 0.080 4.425 4.350 -0.010 0.000 0.280 256 T C -0.124 174.563 174.700 -0.021 0.000 0.984 256 T CA -1.744 60.344 62.100 -0.019 0.000 0.972 256 T CB 1.061 69.920 68.868 -0.015 0.000 1.039 256 T HN -0.536 7.619 8.240 -0.034 0.064 0.530 257 Q N 2.198 121.992 119.800 -0.011 0.000 2.315 257 Q HA -0.543 3.888 4.340 -0.013 -0.099 0.289 257 Q C 1.237 177.227 176.000 -0.016 0.000 1.044 257 Q CA 1.963 57.759 55.803 -0.012 0.000 0.920 257 Q CB 0.059 28.794 28.738 -0.006 0.000 1.214 257 Q HN 0.492 8.759 8.270 -0.006 0.000 0.392 258 G N 6.844 115.633 108.800 -0.018 0.000 2.175 258 G HA2 -0.391 3.559 3.960 -0.017 0.000 0.244 258 G HA3 -0.391 3.560 3.960 -0.016 0.000 0.244 258 G C -0.475 174.410 174.900 -0.024 0.000 0.982 258 G CA -0.101 44.988 45.100 -0.019 0.000 0.641 258 G HN 1.221 9.375 8.290 -0.018 0.125 0.527 259 T N 4.026 118.562 114.554 -0.031 0.000 2.869 259 T HA 0.021 4.351 4.350 -0.033 0.000 0.295 259 T C -0.766 173.908 174.700 -0.042 0.000 0.987 259 T CA 0.605 62.682 62.100 -0.037 0.000 1.109 259 T CB 0.880 69.721 68.868 -0.045 0.000 0.932 259 T HN -0.492 7.658 8.240 -0.031 0.072 0.518 260 V N 7.205 127.095 119.914 -0.041 0.000 2.383 260 V HA 0.312 4.572 4.120 -0.043 -0.166 0.275 260 V C -0.449 175.614 176.094 -0.052 0.000 1.036 260 V CA -0.243 62.031 62.300 -0.043 0.000 0.889 260 V CB 0.085 31.887 31.823 -0.036 0.000 0.985 260 V HN 0.473 8.641 8.190 -0.037 0.000 0.459 261 V N 3.867 123.744 119.914 -0.062 0.000 2.994 261 V HA 0.776 4.971 4.120 -0.063 -0.113 0.318 261 V C -1.185 174.872 176.094 -0.062 0.000 1.085 261 V CA -3.026 59.233 62.300 -0.068 0.000 0.998 261 V CB 2.929 34.696 31.823 -0.094 0.000 1.063 261 V HN 0.956 9.109 8.190 -0.062 0.000 0.447 262 T N 3.471 117.988 114.554 -0.060 0.000 2.797 262 T HA 0.343 4.770 4.350 -0.073 -0.121 0.279 262 T C -1.142 173.525 174.700 -0.055 0.000 0.991 262 T CA 0.255 62.315 62.100 -0.066 0.000 0.979 262 T CB 1.243 70.070 68.868 -0.067 0.000 0.943 262 T HN 0.663 8.751 8.240 -0.058 0.117 0.444 263 I N 8.442 128.978 120.570 -0.057 0.000 2.362 263 I HA 0.536 4.892 4.170 0.007 -0.182 0.289 263 I C -1.583 174.489 176.117 -0.074 0.000 0.994 263 I CA -1.087 60.201 61.300 -0.020 0.000 1.158 263 I CB 1.582 39.599 38.000 0.029 0.000 1.315 263 I HN 0.743 8.904 8.210 -0.081 0.000 0.451 264 S N 7.482 123.152 115.700 -0.050 0.000 2.542 264 S HA 1.038 5.636 4.470 -0.121 -0.201 0.293 264 S C -1.642 172.949 174.600 -0.015 0.000 1.089 264 S CA -2.017 56.144 58.200 -0.064 0.000 0.961 264 S CB 2.951 66.118 63.200 -0.056 0.000 1.062 264 S HN 0.626 8.926 8.310 -0.018 0.000 0.483 265 A N 0.537 123.361 122.820 0.007 0.000 2.556 265 A HA 0.846 5.532 4.320 0.016 -0.356 0.294 265 A C -2.506 175.105 177.584 0.044 0.000 1.091 265 A CA -1.392 50.660 52.037 0.025 0.000 0.704 265 A CB 4.587 23.596 19.000 0.016 0.000 1.300 265 A HN 1.192 9.348 8.150 0.010 0.000 0.406 266 E N 0.683 120.903 120.200 0.034 0.000 2.302 266 E HA 0.782 5.361 4.350 0.047 -0.200 0.263 266 E C -0.904 175.714 176.600 0.030 0.000 0.897 266 E CA -1.258 55.163 56.400 0.036 0.000 0.809 266 E CB 3.832 33.549 29.700 0.028 0.000 1.270 266 E HN 0.223 8.600 8.360 0.028 0.000 0.410 267 G N 4.614 113.432 108.800 0.030 0.000 2.317 267 G HA2 -0.011 3.963 3.960 0.023 0.000 0.293 267 G HA3 -0.011 3.967 3.960 0.029 0.000 0.293 267 G C -1.147 173.765 174.900 0.021 0.000 1.287 267 G CA 0.616 45.732 45.100 0.026 0.000 0.850 267 G HN 0.538 9.286 8.290 0.033 -0.438 0.515 268 E N 0.105 120.317 120.200 0.020 0.000 2.085 268 E HA -0.249 4.107 4.350 0.009 0.000 0.194 268 E C 0.081 176.689 176.600 0.014 0.000 0.994 268 E CA 3.009 59.418 56.400 0.015 0.000 0.801 268 E CB 0.175 29.886 29.700 0.017 0.000 0.743 268 E HN 0.459 8.833 8.360 0.023 0.000 0.453 269 D N -3.503 116.913 120.400 0.027 0.000 2.755 269 D HA 0.147 4.786 4.640 -0.001 0.000 0.257 269 D C 0.202 176.486 176.300 -0.026 0.000 1.291 269 D CA -1.503 52.507 54.000 0.016 0.000 0.836 269 D CB -1.396 39.455 40.800 0.085 0.000 1.059 269 D HN -0.623 7.771 8.370 0.040 0.000 0.486 270 E N 0.018 120.210 120.200 -0.012 0.000 2.160 270 E HA -0.550 3.784 4.350 -0.026 0.000 0.195 270 E C 1.293 177.900 176.600 0.012 0.000 0.991 270 E CA 3.547 59.947 56.400 -0.000 0.000 0.810 270 E CB -0.442 29.290 29.700 0.054 0.000 0.742 270 E HN -0.644 7.648 8.360 0.001 0.068 0.466 271 Q N -0.702 119.057 119.800 -0.068 0.000 2.083 271 Q HA -0.224 4.074 4.340 -0.070 0.000 0.198 271 Q C 2.405 178.352 176.000 -0.088 0.000 0.969 271 Q CA 2.926 58.615 55.803 -0.189 0.000 0.838 271 Q CB -0.721 27.757 28.738 -0.435 0.000 0.900 271 Q HN 0.208 8.406 8.270 -0.085 0.021 0.436 272 K N 0.913 121.245 120.400 -0.113 0.000 2.057 272 K HA -0.237 4.110 4.320 0.044 0.000 0.207 272 K C 2.184 178.563 176.600 -0.368 0.000 1.049 272 K CA 3.066 59.281 56.287 -0.120 0.000 0.931 272 K CB -0.220 32.200 32.500 -0.134 0.000 0.714 272 K HN -0.301 7.880 8.250 -0.114 0.000 0.440 273 A N -1.126 121.347 122.820 -0.577 0.000 1.877 273 A HA -0.295 2.546 4.320 -2.465 0.000 0.216 273 A C 1.845 179.117 177.584 -0.521 0.000 1.186 273 A CA 3.245 54.598 52.037 -1.140 0.000 0.620 273 A CB -0.620 17.912 19.000 -0.781 0.000 0.822 273 A HN -0.016 7.922 8.150 -0.355 0.000 0.443 274 V N -1.897 117.931 119.914 -0.142 0.000 2.343 274 V HA -0.616 3.496 4.120 -0.014 0.000 0.247 274 V C 2.049 178.200 176.094 0.096 0.000 1.051 274 V CA 4.681 67.004 62.300 0.038 0.000 1.036 274 V CB -0.450 31.488 31.823 0.191 0.000 0.654 274 V HN -0.637 7.509 8.190 -0.073 0.000 0.451 275 E N -0.436 119.856 120.200 0.153 0.000 2.058 275 E HA -0.446 4.005 4.350 0.169 0.000 0.194 275 E C 2.666 179.353 176.600 0.144 0.000 0.997 275 E CA 3.528 60.033 56.400 0.176 0.000 0.801 275 E CB -0.305 29.510 29.700 0.191 0.000 0.746 275 E HN 0.066 8.400 8.360 0.132 0.105 0.450 276 H N -1.046 117.989 119.070 -0.058 0.000 2.357 276 H HA -0.200 4.381 4.556 0.041 0.000 0.301 276 H C 2.701 178.040 175.328 0.019 0.000 1.082 276 H CA 2.948 58.992 56.048 -0.007 0.000 1.342 276 H CB 0.402 30.188 29.762 0.039 0.000 1.389 276 H HN -0.136 8.342 8.280 0.330 0.000 0.511 277 L N -0.627 120.660 121.223 0.107 0.000 2.217 277 L HA -0.152 4.301 4.340 0.188 0.000 0.211 277 L C 2.563 179.585 176.870 0.254 0.000 1.107 277 L CA 2.615 57.560 54.840 0.175 0.000 0.783 277 L CB -0.145 41.989 42.059 0.126 0.000 0.919 277 L HN -0.053 8.106 8.230 0.023 0.085 0.442 278 V N 0.235 120.237 119.914 0.145 0.000 2.358 278 V HA -0.594 3.589 4.120 0.104 0.000 0.246 278 V C 1.332 177.479 176.094 0.087 0.000 1.047 278 V CA 4.923 67.285 62.300 0.103 0.000 1.035 278 V CB -0.174 31.689 31.823 0.066 0.000 0.658 278 V HN 0.470 8.705 8.190 0.116 0.024 0.452 279 K N 0.237 120.682 120.400 0.075 0.000 2.025 279 K HA -0.299 4.042 4.320 0.035 0.000 0.207 279 K C 2.178 178.822 176.600 0.073 0.000 1.049 279 K CA 3.379 59.693 56.287 0.045 0.000 0.933 279 K CB -0.104 32.393 32.500 -0.006 0.000 0.714 279 K HN -0.841 7.450 8.250 0.078 0.006 0.438 280 L N 0.389 121.683 121.223 0.118 0.000 2.013 280 L HA -0.263 4.295 4.340 0.113 -0.151 0.212 280 L C 1.875 178.844 176.870 0.165 0.000 1.073 280 L CA 3.113 58.047 54.840 0.155 0.000 0.753 280 L CB -0.214 41.976 42.059 0.218 0.000 0.890 280 L HN 0.165 8.471 8.230 0.126 0.000 0.432 281 M N -1.872 117.842 119.600 0.189 0.000 2.149 281 M HA -0.479 4.033 4.480 0.053 0.000 0.261 281 M C 1.754 178.072 176.300 0.031 0.000 1.064 281 M CA 3.785 59.131 55.300 0.076 0.000 1.102 281 M CB -0.104 32.501 32.600 0.008 0.000 1.369 281 M HN -0.048 8.272 8.290 0.240 0.114 0.408 282 A N -3.253 119.591 122.820 0.039 0.000 1.970 282 A HA -0.081 4.244 4.320 0.008 0.000 0.216 282 A C 1.197 178.796 177.584 0.026 0.000 1.170 282 A CA 1.825 53.875 52.037 0.021 0.000 0.645 282 A CB -0.121 18.890 19.000 0.019 0.000 0.816 282 A HN -0.492 7.677 8.150 0.058 0.016 0.447 283 E N -2.427 117.796 120.200 0.039 0.000 2.158 283 E HA -0.123 4.245 4.350 0.029 0.000 0.191 283 E C 0.716 177.342 176.600 0.042 0.000 0.982 283 E CA 0.679 57.102 56.400 0.038 0.000 0.823 283 E CB 0.678 30.405 29.700 0.044 0.000 0.766 283 E HN -0.615 7.663 8.360 0.051 0.112 0.468 284 L N 1.140 122.393 121.223 0.050 0.000 2.559 284 L HA -0.216 4.157 4.340 0.055 0.000 0.274 284 L C -0.519 176.379 176.870 0.047 0.000 1.205 284 L CA 0.219 55.089 54.840 0.049 0.000 0.907 284 L CB -0.284 41.802 42.059 0.044 0.000 1.153 284 L HN -0.406 7.859 8.230 0.058 0.000 0.490 285 E N 0.000 120.238 120.200 0.064 0.000 2.725 285 E HA 0.000 4.386 4.350 0.060 0.000 0.291 285 E CA 0.000 56.447 56.400 0.079 0.000 0.976 285 E CB 0.000 29.742 29.700 0.070 0.000 0.812 285 E HN 0.000 8.399 8.360 0.065 0.000 0.440