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 2bb9_1_B DATA FIRST_RESID 201 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 201 P C 0.000 177.315 177.300 0.024 0.000 1.155 201 P CA 0.000 63.124 63.100 0.041 0.000 0.800 201 P CB 0.000 31.731 31.700 0.052 0.000 0.726 202 Q N 1.207 121.025 119.800 0.030 0.000 2.325 202 Q HA 0.625 4.942 4.340 -0.037 0.000 0.262 202 Q C -0.987 175.035 176.000 0.037 0.000 0.968 202 Q CA -0.681 55.140 55.803 0.030 0.000 0.877 202 Q CB 1.031 29.791 28.738 0.036 0.000 1.253 202 Q HN 0.406 8.676 8.270 -0.000 0.000 0.448 203 I N 4.136 124.724 120.570 0.030 0.000 2.355 203 I HA 0.249 4.397 4.170 -0.037 0.000 0.288 203 I C 0.517 176.655 176.117 0.034 0.000 0.999 203 I CA -0.676 60.645 61.300 0.034 0.000 1.163 203 I CB 1.698 39.709 38.000 0.018 0.000 1.316 203 I HN 0.677 8.887 8.210 -0.000 0.000 0.454 204 T N 3.669 118.265 114.554 0.069 0.000 2.816 204 T HA 0.458 4.786 4.350 -0.037 0.000 0.282 204 T C 0.469 175.155 174.700 -0.024 0.000 0.993 204 T CA -0.588 61.548 62.100 0.059 0.000 0.994 204 T CB 1.288 70.310 68.868 0.256 0.000 1.025 204 T HN 0.474 8.714 8.240 -0.000 0.000 0.529 205 L N -0.294 120.795 121.223 -0.222 0.000 2.965 205 L HA 0.332 4.649 4.340 -0.037 0.000 0.254 205 L C 0.860 177.555 176.870 -0.291 0.000 1.220 205 L CA -0.556 54.140 54.840 -0.240 0.000 1.023 205 L CB -0.250 41.651 42.059 -0.263 0.000 1.355 205 L HN 0.757 8.987 8.230 -0.000 0.000 0.545 206 W N 1.130 122.427 121.300 -0.004 0.000 2.525 206 W HA -0.038 4.597 4.660 -0.042 0.000 0.259 206 W C 1.316 177.831 176.519 -0.006 0.000 1.253 206 W CA 0.076 57.418 57.345 -0.005 0.000 1.262 206 W CB 0.102 29.560 29.460 -0.004 0.000 1.122 206 W HN 0.295 8.475 8.180 -0.000 0.000 0.607 207 Q N -0.699 119.193 119.800 0.154 0.000 2.528 207 Q HA 0.499 4.816 4.340 -0.037 0.000 0.289 207 Q C -0.371 175.651 176.000 0.037 0.000 1.091 207 Q CA -1.193 54.664 55.803 0.090 0.000 0.797 207 Q CB 1.091 29.885 28.738 0.093 0.000 1.466 207 Q HN -0.082 8.188 8.270 -0.000 0.000 0.436 208 R N 1.349 121.863 120.500 0.023 0.000 2.570 208 R HA 0.125 4.442 4.340 -0.037 0.000 0.277 208 R C -1.896 174.409 176.300 0.008 0.000 1.039 208 R CA -1.063 55.040 56.100 0.005 0.000 1.065 208 R CB 0.061 30.363 30.300 0.003 0.000 0.964 208 R HN 0.467 8.737 8.270 -0.000 0.000 0.428 209 P HA 0.073 4.493 4.420 -0.000 0.000 0.244 209 P C -0.724 176.578 177.300 0.003 0.000 1.769 209 P CA 0.192 63.293 63.100 0.001 0.000 1.102 209 P CB 0.098 31.792 31.700 -0.010 0.000 1.937 210 L N 3.120 124.348 121.223 0.008 0.000 2.312 210 L HA 0.497 4.815 4.340 -0.037 0.000 0.281 210 L C 0.913 177.789 176.870 0.011 0.000 1.070 210 L CA -0.777 54.067 54.840 0.007 0.000 0.805 210 L CB 1.554 43.618 42.059 0.008 0.000 1.174 210 L HN 0.120 8.350 8.230 -0.000 0.000 0.434 211 V N -0.735 119.185 119.914 0.010 0.000 3.160 211 V HA 0.734 4.832 4.120 -0.037 0.000 0.310 211 V C -0.136 175.965 176.094 0.013 0.000 1.181 211 V CA -0.738 61.570 62.300 0.015 0.000 1.047 211 V CB 1.955 33.789 31.823 0.017 0.000 1.068 211 V HN 0.755 8.945 8.190 -0.000 0.000 0.441 212 T N 1.050 115.614 114.554 0.017 0.000 2.837 212 T HA 0.786 5.113 4.350 -0.037 0.000 0.285 212 T C -0.175 174.535 174.700 0.016 0.000 0.984 212 T CA -0.352 61.756 62.100 0.013 0.000 1.049 212 T CB 0.995 69.870 68.868 0.012 0.000 0.947 212 T HN 1.325 9.565 8.240 -0.000 0.000 0.472 213 I N -0.861 119.715 120.570 0.010 0.000 2.957 213 I HA 0.778 4.925 4.170 -0.037 0.000 0.310 213 I C -0.688 175.432 176.117 0.004 0.000 1.063 213 I CA -1.451 59.855 61.300 0.011 0.000 1.033 213 I CB 2.332 40.336 38.000 0.007 0.000 1.230 213 I HN 0.631 8.841 8.210 -0.000 0.000 0.447 214 K N 4.409 124.812 120.400 0.005 0.000 2.426 214 K HA 0.699 4.997 4.320 -0.037 0.000 0.254 214 K C -1.933 174.663 176.600 -0.006 0.000 0.936 214 K CA -0.675 55.611 56.287 -0.002 0.000 0.801 214 K CB 2.339 34.840 32.500 0.000 0.000 1.139 214 K HN 0.842 9.092 8.250 -0.000 0.000 0.424 215 I N 2.552 123.113 120.570 -0.015 0.000 2.680 215 I HA 0.334 4.482 4.170 -0.037 0.000 0.291 215 I C 0.237 176.335 176.117 -0.031 0.000 1.244 215 I CA 0.105 61.391 61.300 -0.023 0.000 1.042 215 I CB 1.855 39.836 38.000 -0.031 0.000 1.277 215 I HN 0.887 9.097 8.210 -0.000 0.000 0.423 216 G N 4.543 113.324 108.800 -0.032 0.000 2.225 216 G HA2 -0.132 3.806 3.960 -0.037 0.000 0.267 216 G HA3 -0.132 3.806 3.960 -0.037 0.000 0.267 216 G C 1.057 175.943 174.900 -0.024 0.000 1.024 216 G CA 0.553 45.633 45.100 -0.034 0.000 0.784 216 G HN 2.120 10.410 8.290 -0.000 0.000 0.507 217 G N -1.640 107.150 108.800 -0.018 0.000 2.184 217 G HA2 -0.139 3.798 3.960 -0.037 0.000 0.264 217 G HA3 -0.139 3.798 3.960 -0.037 0.000 0.264 217 G C 0.370 175.262 174.900 -0.013 0.000 0.975 217 G CA 1.577 46.669 45.100 -0.013 0.000 0.642 217 G HN 2.019 10.309 8.290 -0.000 0.000 0.536 218 Q N -0.109 119.681 119.800 -0.017 0.000 2.345 218 Q HA 0.790 5.108 4.340 -0.037 0.000 0.268 218 Q C -0.299 175.693 176.000 -0.013 0.000 1.054 218 Q CA -1.208 54.586 55.803 -0.015 0.000 0.835 218 Q CB 1.897 30.623 28.738 -0.020 0.000 1.339 218 Q HN 0.301 8.571 8.270 -0.000 0.000 0.447 219 L N 1.839 123.056 121.223 -0.010 0.000 2.334 219 L HA 0.549 4.867 4.340 -0.037 0.000 0.277 219 L C -0.129 176.736 176.870 -0.008 0.000 1.075 219 L CA -0.459 54.377 54.840 -0.007 0.000 0.804 219 L CB 0.969 43.026 42.059 -0.004 0.000 1.174 219 L HN 0.661 8.892 8.230 -0.000 0.000 0.438 220 K N 1.739 122.135 120.400 -0.007 0.000 2.512 220 K HA 0.370 4.668 4.320 -0.037 0.000 0.263 220 K C -1.277 175.320 176.600 -0.004 0.000 0.966 220 K CA -0.883 55.399 56.287 -0.008 0.000 0.851 220 K CB 2.845 35.337 32.500 -0.013 0.000 1.395 220 K HN 0.481 8.731 8.250 -0.000 0.000 0.440 221 E N 1.082 121.279 120.200 -0.004 0.000 2.216 221 E HA 0.565 4.892 4.350 -0.037 0.000 0.279 221 E C -1.521 175.077 176.600 -0.003 0.000 0.997 221 E CA -0.562 55.838 56.400 -0.001 0.000 0.817 221 E CB 1.327 31.026 29.700 -0.001 0.000 1.096 221 E HN 0.622 8.982 8.360 -0.000 0.000 0.393 222 A N 3.936 126.755 122.820 -0.001 0.000 2.556 222 A HA 0.537 4.834 4.320 -0.037 0.000 0.294 222 A C -1.795 175.787 177.584 -0.002 0.000 1.091 222 A CA -0.797 51.239 52.037 -0.003 0.000 0.704 222 A CB 1.424 20.423 19.000 -0.002 0.000 1.300 222 A HN 0.566 8.716 8.150 -0.000 0.000 0.406 223 L N 1.505 122.725 121.223 -0.005 0.000 2.282 223 L HA 0.558 4.875 4.340 -0.037 0.000 0.288 223 L C -0.801 176.064 176.870 -0.009 0.000 1.033 223 L CA -0.311 54.525 54.840 -0.007 0.000 0.807 223 L CB 0.854 42.907 42.059 -0.010 0.000 1.209 223 L HN 0.591 8.821 8.230 -0.000 0.000 0.423 224 L N 5.206 126.423 121.223 -0.010 0.000 2.385 224 L HA 0.260 4.578 4.340 -0.037 0.000 0.281 224 L C -0.172 176.688 176.870 -0.016 0.000 1.106 224 L CA 0.107 54.939 54.840 -0.013 0.000 0.856 224 L CB 0.187 42.236 42.059 -0.015 0.000 1.186 224 L HN 0.597 8.827 8.230 -0.000 0.000 0.453 225 D N 2.556 122.946 120.400 -0.015 0.000 2.462 225 D HA 0.084 4.702 4.640 -0.037 0.000 0.249 225 D C 1.229 177.520 176.300 -0.015 0.000 1.117 225 D CA -0.207 53.782 54.000 -0.017 0.000 0.900 225 D CB 1.471 42.261 40.800 -0.017 0.000 1.039 225 D HN 0.608 8.978 8.370 -0.000 0.000 0.516 226 T N -0.401 114.144 114.554 -0.016 0.000 3.007 226 T HA -0.025 4.302 4.350 -0.037 0.000 0.270 226 T C 1.690 176.383 174.700 -0.011 0.000 1.107 226 T CA 0.691 62.785 62.100 -0.011 0.000 1.118 226 T CB 0.097 68.961 68.868 -0.008 0.000 0.889 226 T HN 0.287 8.527 8.240 -0.000 0.000 0.506 227 G N 0.630 109.420 108.800 -0.017 0.000 2.920 227 G HA2 0.490 4.427 3.960 -0.037 0.000 0.208 227 G HA3 0.490 4.427 3.960 -0.037 0.000 0.208 227 G C 0.403 175.293 174.900 -0.017 0.000 1.159 227 G CA 0.030 45.119 45.100 -0.018 0.000 0.784 227 G HN 0.826 9.116 8.290 -0.000 0.000 0.535 228 A N 0.297 123.108 122.820 -0.014 0.000 2.288 228 A HA 0.550 4.848 4.320 -0.037 0.000 0.320 228 A C 0.586 178.169 177.584 -0.002 0.000 1.217 228 A CA -0.512 51.519 52.037 -0.010 0.000 0.840 228 A CB 1.006 19.999 19.000 -0.011 0.000 1.179 228 A HN 0.026 8.176 8.150 -0.000 0.000 0.504 229 D N 0.893 121.296 120.400 0.004 0.000 2.144 229 D HA -0.038 4.580 4.640 -0.037 0.000 0.200 229 D C 0.003 176.312 176.300 0.015 0.000 0.978 229 D CA 1.546 55.553 54.000 0.012 0.000 0.833 229 D CB 0.251 41.062 40.800 0.020 0.000 0.961 229 D HN 0.609 8.979 8.370 -0.000 0.000 0.470 230 D N -0.759 119.651 120.400 0.017 0.000 2.467 230 D HA 0.302 4.920 4.640 -0.037 0.000 0.245 230 D C -0.335 175.976 176.300 0.017 0.000 1.038 230 D CA -0.339 53.674 54.000 0.022 0.000 1.038 230 D CB 1.322 42.141 40.800 0.032 0.000 1.278 230 D HN -0.285 8.085 8.370 -0.000 0.000 0.564 231 T N 0.435 115.002 114.554 0.022 0.000 2.771 231 T HA 0.508 4.835 4.350 -0.037 0.000 0.281 231 T C -0.351 174.362 174.700 0.022 0.000 0.982 231 T CA -0.505 61.606 62.100 0.018 0.000 0.978 231 T CB 0.923 69.803 68.868 0.019 0.000 0.930 231 T HN 0.027 8.267 8.240 -0.000 0.000 0.447 232 V N 5.275 125.196 119.914 0.012 0.000 2.577 232 V HA 0.537 4.635 4.120 -0.037 0.000 0.303 232 V C -0.440 175.653 176.094 -0.000 0.000 1.042 232 V CA -0.890 61.417 62.300 0.011 0.000 0.872 232 V CB 1.693 33.521 31.823 0.007 0.000 0.998 232 V HN 0.726 8.916 8.190 -0.000 0.000 0.423 233 L N 2.778 123.998 121.223 -0.005 0.000 2.330 233 L HA 0.613 4.930 4.340 -0.037 0.000 0.271 233 L C 0.342 177.197 176.870 -0.025 0.000 1.013 233 L CA -0.829 54.001 54.840 -0.018 0.000 0.816 233 L CB 2.157 44.200 42.059 -0.028 0.000 1.287 233 L HN 0.611 8.841 8.230 -0.000 0.000 0.435 234 E N 0.532 120.716 120.200 -0.027 0.000 2.422 234 E HA -0.005 4.323 4.350 -0.037 0.000 0.260 234 E C -0.401 176.174 176.600 -0.042 0.000 1.108 234 E CA -0.326 56.056 56.400 -0.030 0.000 0.943 234 E CB 0.482 30.167 29.700 -0.026 0.000 0.961 234 E HN 0.358 8.718 8.360 -0.000 0.000 0.443 235 E N 2.297 122.471 120.200 -0.044 0.000 2.900 235 E HA -0.097 4.231 4.350 -0.037 0.000 0.259 235 E C -0.702 175.861 176.600 -0.060 0.000 0.918 235 E CA 1.037 57.404 56.400 -0.055 0.000 0.960 235 E CB -0.000 29.671 29.700 -0.047 0.000 0.908 235 E HN 0.449 8.809 8.360 -0.000 0.000 0.511 236 M N 1.007 120.557 119.600 -0.082 0.000 2.949 236 M HA 0.466 4.924 4.480 -0.037 0.000 0.270 236 M C -1.193 175.032 176.300 -0.126 0.000 1.221 236 M CA -0.917 54.328 55.300 -0.092 0.000 0.818 236 M CB 1.518 34.061 32.600 -0.095 0.000 1.635 236 M HN 0.111 8.401 8.290 -0.000 0.000 0.492 237 S N 1.395 117.022 115.700 -0.122 0.000 2.462 237 S HA 0.830 5.278 4.470 -0.037 0.000 0.294 237 S C -0.825 173.648 174.600 -0.213 0.000 1.144 237 S CA -0.739 57.379 58.200 -0.137 0.000 1.088 237 S CB 0.892 64.049 63.200 -0.071 0.000 1.009 237 S HN 0.500 8.810 8.310 -0.000 0.000 0.484 238 L N 3.889 124.906 121.223 -0.343 0.000 2.371 238 L HA 0.612 4.930 4.340 -0.037 0.000 0.262 238 L C -2.101 174.648 176.870 -0.203 0.000 1.006 238 L CA -2.122 52.459 54.840 -0.433 0.000 0.818 238 L CB 2.187 43.648 42.059 -0.996 0.000 1.354 238 L HN 0.435 8.665 8.230 -0.000 0.000 0.415 239 P HA 0.438 4.858 4.420 -0.000 0.000 0.276 239 P C -0.025 177.394 177.300 0.199 0.000 1.252 239 P CA 0.202 63.340 63.100 0.064 0.000 0.802 239 P CB 1.450 33.172 31.700 0.037 0.000 1.035 240 G N 1.204 110.121 108.800 0.194 0.000 2.681 240 G HA2 -0.146 3.792 3.960 -0.037 0.000 0.220 240 G HA3 -0.146 3.792 3.960 -0.037 0.000 0.220 240 G C -0.710 174.345 174.900 0.258 0.000 1.353 240 G CA -0.731 44.492 45.100 0.206 0.000 0.872 240 G HN 0.787 9.077 8.290 -0.000 0.000 0.557 241 R N -0.140 120.452 120.500 0.152 0.000 2.500 241 R HA 0.612 4.929 4.340 -0.037 0.000 0.277 241 R C 0.262 176.564 176.300 0.003 0.000 1.026 241 R CA -0.070 56.060 56.100 0.051 0.000 1.058 241 R CB 1.232 31.503 30.300 -0.048 0.000 1.078 241 R HN 0.800 9.070 8.270 -0.000 0.000 0.509 242 W N 0.832 121.961 121.300 -0.285 0.000 2.902 242 W HA 0.549 5.186 4.660 -0.037 0.000 0.346 242 W C -1.183 175.177 176.519 -0.265 0.000 1.139 242 W CA -1.164 55.877 57.345 -0.507 0.000 1.139 242 W CB 0.810 29.680 29.460 -0.984 0.000 1.439 242 W HN 0.546 8.726 8.180 -0.000 0.000 0.558 243 K N 1.490 121.904 120.400 0.023 0.000 2.395 243 K HA 0.643 4.940 4.320 -0.037 0.000 0.247 243 K C -2.793 173.928 176.600 0.201 0.000 0.973 243 K CA -1.892 54.364 56.287 -0.051 0.000 0.828 243 K CB 2.470 34.942 32.500 -0.047 0.000 1.272 243 K HN 0.061 8.311 8.250 -0.000 0.000 0.439 244 P HA 0.175 4.595 4.420 -0.000 0.000 0.278 244 P C -1.352 176.024 177.300 0.127 0.000 1.238 244 P CA -0.357 62.871 63.100 0.213 0.000 0.794 244 P CB 1.183 32.959 31.700 0.127 0.000 0.955 245 K N 2.500 122.976 120.400 0.126 0.000 2.543 245 K HA 0.504 4.802 4.320 -0.037 0.000 0.255 245 K C -1.155 175.500 176.600 0.091 0.000 0.934 245 K CA -0.417 55.924 56.287 0.090 0.000 0.810 245 K CB 1.253 33.804 32.500 0.085 0.000 1.315 245 K HN 0.257 8.507 8.250 -0.000 0.000 0.433 246 M N 5.860 125.514 119.600 0.091 0.000 2.149 246 M HA 0.446 4.904 4.480 -0.037 0.000 0.342 246 M C -0.404 176.013 176.300 0.196 0.000 1.068 246 M CA -0.727 54.650 55.300 0.128 0.000 0.991 246 M CB 0.554 33.203 32.600 0.081 0.000 1.596 246 M HN 0.668 8.958 8.290 -0.000 0.000 0.439 247 I N -0.103 120.590 120.570 0.205 0.000 2.530 247 I HA 0.916 5.063 4.170 -0.037 0.000 0.297 247 I C 0.208 176.398 176.117 0.122 0.000 1.011 247 I CA -0.853 60.551 61.300 0.173 0.000 1.107 247 I CB 2.067 40.110 38.000 0.072 0.000 1.285 247 I HN 0.637 8.847 8.210 -0.000 0.000 0.436 248 G N 3.120 111.874 108.800 -0.077 0.000 2.356 248 G HA2 0.679 4.617 3.960 -0.037 0.000 0.322 248 G HA3 0.679 4.617 3.960 -0.037 0.000 0.322 248 G C -0.382 174.266 174.900 -0.421 0.000 1.125 248 G CA -0.544 44.095 45.100 -0.768 0.000 0.885 248 G HN 1.058 9.348 8.290 -0.000 0.000 0.467 249 G N 0.497 109.062 108.800 -0.392 0.000 3.105 249 G HA2 0.429 4.367 3.960 -0.037 0.000 0.277 249 G HA3 0.429 4.367 3.960 -0.037 0.000 0.277 249 G C 0.716 175.494 174.900 -0.203 0.000 1.375 249 G CA -0.559 44.410 45.100 -0.219 0.000 0.962 249 G HN 0.565 8.855 8.290 -0.000 0.000 0.541 250 I N 0.328 120.822 120.570 -0.127 0.000 2.264 250 I HA -0.006 4.142 4.170 -0.037 0.000 0.248 250 I C 2.269 178.331 176.117 -0.091 0.000 1.111 250 I CA 2.382 63.623 61.300 -0.098 0.000 1.382 250 I CB -0.129 37.831 38.000 -0.066 0.000 1.060 250 I HN 0.462 8.672 8.210 -0.000 0.000 0.418 251 G N -0.880 107.868 108.800 -0.087 0.000 3.126 251 G HA2 0.540 4.477 3.960 -0.037 0.000 0.224 251 G HA3 0.540 4.477 3.960 -0.037 0.000 0.224 251 G C 0.569 175.431 174.900 -0.063 0.000 1.142 251 G CA 0.377 45.440 45.100 -0.062 0.000 0.759 251 G HN 0.832 9.122 8.290 -0.000 0.000 0.550 252 G N -0.989 107.737 108.800 -0.123 0.000 2.369 252 G HA2 0.249 4.187 3.960 -0.037 0.000 0.295 252 G HA3 0.249 4.187 3.960 -0.037 0.000 0.295 252 G C -1.430 173.354 174.900 -0.193 0.000 1.298 252 G CA -1.213 43.825 45.100 -0.104 0.000 0.940 252 G HN 0.076 8.366 8.290 -0.000 0.000 0.536 253 F N 0.831 120.784 119.950 0.004 0.000 2.404 253 F HA 0.733 5.238 4.527 -0.037 0.000 0.345 253 F C 1.207 177.011 175.800 0.007 0.000 1.110 253 F CA -0.238 57.765 58.000 0.006 0.000 1.130 253 F CB 1.461 40.465 39.000 0.007 0.000 1.129 253 F HN 0.596 8.896 8.300 -0.000 0.000 0.500 254 I N -0.288 120.387 120.570 0.175 0.000 3.108 254 I HA 0.630 4.777 4.170 -0.037 0.000 0.312 254 I C -1.080 175.099 176.117 0.103 0.000 1.095 254 I CA -1.261 60.102 61.300 0.106 0.000 1.000 254 I CB 2.043 40.072 38.000 0.049 0.000 1.229 254 I HN 0.172 8.382 8.210 -0.000 0.000 0.454 255 K N 2.719 123.162 120.400 0.071 0.000 2.185 255 K HA 0.675 4.973 4.320 -0.037 0.000 0.269 255 K C -0.856 175.765 176.600 0.034 0.000 0.987 255 K CA -0.403 55.923 56.287 0.065 0.000 0.865 255 K CB 1.867 34.406 32.500 0.065 0.000 1.090 255 K HN 0.679 8.929 8.250 -0.000 0.000 0.450 256 V N 0.428 120.363 119.914 0.036 0.000 3.160 256 V HA 0.644 4.741 4.120 -0.037 0.000 0.310 256 V C -0.609 175.468 176.094 -0.029 0.000 1.181 256 V CA -1.277 61.017 62.300 -0.009 0.000 1.047 256 V CB 2.030 33.862 31.823 0.015 0.000 1.068 256 V HN 0.641 8.831 8.190 -0.000 0.000 0.441 257 R N 1.467 121.884 120.500 -0.139 0.000 2.294 257 R HA 0.493 4.811 4.340 -0.037 0.000 0.319 257 R C -0.698 175.585 176.300 -0.028 0.000 0.984 257 R CA -0.423 55.529 56.100 -0.246 0.000 0.861 257 R CB 1.737 31.551 30.300 -0.810 0.000 1.104 257 R HN 0.882 9.152 8.270 -0.000 0.000 0.451 258 Q N 3.348 123.175 119.800 0.045 0.000 2.314 258 Q HA 0.227 4.544 4.340 -0.037 0.000 0.259 258 Q C -1.476 174.493 176.000 -0.052 0.000 0.951 258 Q CA -0.473 55.363 55.803 0.056 0.000 0.909 258 Q CB 0.769 29.553 28.738 0.077 0.000 1.236 258 Q HN 0.497 8.767 8.270 -0.000 0.000 0.444 259 Y N 2.152 122.519 120.300 0.110 0.000 2.352 259 Y HA 0.349 4.877 4.550 -0.038 0.000 0.339 259 Y C -0.263 175.680 175.900 0.071 0.000 0.992 259 Y CA -0.812 57.352 58.100 0.106 0.000 1.100 259 Y CB 1.603 40.108 38.460 0.076 0.000 1.192 259 Y HN 0.578 8.858 8.280 -0.000 0.000 0.458 260 D N 1.599 122.113 120.400 0.189 0.000 2.272 260 D HA 0.205 4.823 4.640 -0.037 0.000 0.247 260 D C -0.359 176.006 176.300 0.108 0.000 0.990 260 D CA -0.529 53.543 54.000 0.121 0.000 0.931 260 D CB 1.561 42.407 40.800 0.077 0.000 1.195 260 D HN 0.596 8.966 8.370 -0.000 0.000 0.477 261 Q N -0.061 119.785 119.800 0.077 0.000 2.468 261 Q HA -0.163 4.155 4.340 -0.037 0.000 0.289 261 Q C -0.806 175.229 176.000 0.060 0.000 1.299 261 Q CA 0.309 56.148 55.803 0.060 0.000 0.838 261 Q CB -0.571 28.198 28.738 0.053 0.000 1.195 261 Q HN 0.349 8.619 8.270 -0.000 0.000 0.456 262 I N 1.236 121.844 120.570 0.062 0.000 2.353 262 I HA 0.163 4.310 4.170 -0.037 0.000 0.293 262 I C 0.560 176.693 176.117 0.026 0.000 0.992 262 I CA -0.521 60.805 61.300 0.043 0.000 1.268 262 I CB 1.124 39.148 38.000 0.040 0.000 1.387 262 I HN 0.253 8.463 8.210 -0.000 0.000 0.478 263 L N 8.271 129.503 121.223 0.016 0.000 2.360 263 L HA 0.422 4.739 4.340 -0.037 0.000 0.276 263 L C -0.608 176.266 176.870 0.007 0.000 1.121 263 L CA 0.310 55.157 54.840 0.013 0.000 0.845 263 L CB 0.790 42.854 42.059 0.009 0.000 1.143 263 L HN 0.602 8.832 8.230 -0.000 0.000 0.452 264 I N 4.486 125.063 120.570 0.012 0.000 2.680 264 I HA 0.299 4.447 4.170 -0.037 0.000 0.291 264 I C -1.118 175.011 176.117 0.021 0.000 1.244 264 I CA -0.490 60.817 61.300 0.011 0.000 1.042 264 I CB 2.245 40.250 38.000 0.010 0.000 1.277 264 I HN 0.723 8.933 8.210 -0.000 0.000 0.423 265 E N 7.426 127.638 120.200 0.020 0.000 2.175 265 E HA 0.565 4.892 4.350 -0.037 0.000 0.278 265 E C -1.385 175.239 176.600 0.041 0.000 0.969 265 E CA -0.697 55.723 56.400 0.033 0.000 0.796 265 E CB 1.558 31.270 29.700 0.021 0.000 1.104 265 E HN 0.519 8.879 8.360 -0.000 0.000 0.395 266 I N 4.304 124.915 120.570 0.069 0.000 2.411 266 I HA 0.165 4.313 4.170 -0.037 0.000 0.284 266 I C -0.134 176.050 176.117 0.111 0.000 1.012 266 I CA -0.760 60.578 61.300 0.064 0.000 1.119 266 I CB 1.508 39.532 38.000 0.041 0.000 1.261 266 I HN 0.754 8.964 8.210 -0.000 0.000 0.448 267 C N 5.631 124.983 119.300 0.087 0.000 4.268 267 C HA -0.194 4.243 4.460 -0.037 0.000 0.299 267 C C 1.642 176.726 174.990 0.156 0.000 1.429 267 C CA 0.865 59.950 59.018 0.112 0.000 2.018 267 C CB -2.196 25.615 27.740 0.117 0.000 1.277 267 C HN 1.333 9.563 8.230 -0.000 0.000 0.767 268 G N -1.010 107.838 108.800 0.081 0.000 2.253 268 G HA2 -0.226 3.712 3.960 -0.037 0.000 0.251 268 G HA3 -0.226 3.712 3.960 -0.037 0.000 0.251 268 G C -0.047 174.813 174.900 -0.067 0.000 0.998 268 G CA 0.523 45.619 45.100 -0.006 0.000 0.621 268 G HN 0.980 9.270 8.290 -0.000 0.000 0.524 269 H N 1.594 120.666 119.070 0.003 0.000 2.668 269 H HA 0.327 4.862 4.556 -0.036 0.000 0.303 269 H C 0.305 175.635 175.328 0.003 0.000 1.074 269 H CA -0.052 55.998 56.048 0.003 0.000 1.406 269 H CB 0.770 30.534 29.762 0.004 0.000 1.442 269 H HN 0.251 8.531 8.280 -0.000 0.000 0.482 270 K N 2.123 122.567 120.400 0.074 0.000 2.322 270 K HA 0.494 4.792 4.320 -0.037 0.000 0.283 270 K C -0.335 176.299 176.600 0.058 0.000 1.042 270 K CA -0.349 55.968 56.287 0.049 0.000 0.958 270 K CB 1.090 33.602 32.500 0.021 0.000 0.984 270 K HN 0.598 8.848 8.250 -0.000 0.000 0.473 271 A N 3.553 126.400 122.820 0.045 0.000 2.515 271 A HA 0.764 5.062 4.320 -0.037 0.000 0.296 271 A C -1.030 176.572 177.584 0.030 0.000 1.094 271 A CA -0.842 51.218 52.037 0.039 0.000 0.718 271 A CB 1.090 20.113 19.000 0.037 0.000 1.307 271 A HN 0.683 8.833 8.150 -0.000 0.000 0.408 272 I N 1.118 121.706 120.570 0.029 0.000 2.529 272 I HA 0.605 4.753 4.170 -0.037 0.000 0.284 272 I C 0.332 176.469 176.117 0.032 0.000 1.088 272 I CA -0.129 61.188 61.300 0.029 0.000 1.062 272 I CB 1.887 39.903 38.000 0.027 0.000 1.218 272 I HN 0.971 9.181 8.210 -0.000 0.000 0.442 273 G N 3.238 112.060 108.800 0.037 0.000 2.570 273 G HA2 0.380 4.318 3.960 -0.037 0.000 0.310 273 G HA3 0.380 4.318 3.960 -0.037 0.000 0.310 273 G C -1.210 173.723 174.900 0.055 0.000 1.266 273 G CA -0.398 44.726 45.100 0.041 0.000 0.825 273 G HN 0.250 8.540 8.290 -0.000 0.000 0.483 274 T N 0.546 115.134 114.554 0.057 0.000 2.814 274 T HA 0.497 4.825 4.350 -0.037 0.000 0.297 274 T C -0.280 174.467 174.700 0.077 0.000 0.956 274 T CA 0.103 62.249 62.100 0.076 0.000 1.123 274 T CB 1.144 70.052 68.868 0.067 0.000 0.902 274 T HN 0.478 8.718 8.240 -0.000 0.000 0.528 275 V N 5.478 125.457 119.914 0.109 0.000 2.531 275 V HA 0.442 4.539 4.120 -0.037 0.000 0.301 275 V C -0.164 176.020 176.094 0.150 0.000 1.034 275 V CA -0.887 61.471 62.300 0.096 0.000 0.865 275 V CB 1.610 33.468 31.823 0.058 0.000 0.995 275 V HN 0.720 8.910 8.190 -0.000 0.000 0.424 276 L N 4.914 126.199 121.223 0.103 0.000 2.334 276 L HA 0.745 5.063 4.340 -0.037 0.000 0.275 276 L C -0.665 176.251 176.870 0.076 0.000 1.036 276 L CA -0.857 54.047 54.840 0.107 0.000 0.807 276 L CB 1.872 43.970 42.059 0.066 0.000 1.231 276 L HN 0.323 8.553 8.230 -0.000 0.000 0.438 277 V N 1.281 121.239 119.914 0.074 0.000 2.531 277 V HA 0.932 5.030 4.120 -0.037 0.000 0.301 277 V C 0.238 176.312 176.094 -0.032 0.000 1.034 277 V CA -0.270 62.038 62.300 0.012 0.000 0.865 277 V CB 1.451 33.279 31.823 0.009 0.000 0.995 277 V HN 1.009 9.199 8.190 -0.000 0.000 0.424 278 G N 4.556 113.336 108.800 -0.035 0.000 2.428 278 G HA2 0.501 4.439 3.960 -0.037 0.000 0.304 278 G HA3 0.501 4.439 3.960 -0.037 0.000 0.304 278 G C -3.135 171.747 174.900 -0.030 0.000 1.303 278 G CA -0.585 44.490 45.100 -0.040 0.000 0.825 278 G HN 0.415 8.705 8.290 -0.000 0.000 0.484 279 P HA 0.181 4.601 4.420 -0.000 0.000 0.231 279 P C 0.103 177.394 177.300 -0.015 0.000 1.756 279 P CA 0.374 63.463 63.100 -0.018 0.000 0.990 279 P CB -0.085 31.607 31.700 -0.014 0.000 1.973 280 T N 1.604 116.149 114.554 -0.016 0.000 2.882 280 T HA 0.323 4.650 4.350 -0.037 0.000 0.287 280 T C -1.397 173.293 174.700 -0.016 0.000 0.992 280 T CA -1.937 60.153 62.100 -0.016 0.000 1.076 280 T CB 0.758 69.617 68.868 -0.014 0.000 0.961 280 T HN -0.029 8.211 8.240 -0.000 0.000 0.490 281 P HA 0.055 4.475 4.420 -0.000 0.000 0.220 281 P C -0.152 177.140 177.300 -0.014 0.000 1.148 281 P CA 0.635 63.726 63.100 -0.015 0.000 0.803 281 P CB 0.044 31.734 31.700 -0.017 0.000 0.782 282 V N -5.974 113.931 119.914 -0.014 0.000 3.216 282 V HA 0.472 4.570 4.120 -0.037 0.000 0.302 282 V C -1.176 174.910 176.094 -0.013 0.000 1.286 282 V CA -1.406 60.886 62.300 -0.013 0.000 1.048 282 V CB 1.771 33.587 31.823 -0.012 0.000 1.081 282 V HN -0.297 7.893 8.190 -0.000 0.000 0.442 283 N N 1.762 120.455 118.700 -0.012 0.000 2.475 283 N HA 0.529 5.247 4.740 -0.037 0.000 0.267 283 N C -0.759 174.745 175.510 -0.009 0.000 1.169 283 N CA 0.217 53.260 53.050 -0.011 0.000 0.947 283 N CB 0.995 39.475 38.487 -0.012 0.000 1.061 283 N HN 0.714 9.094 8.380 -0.000 0.000 0.466 284 I N 3.186 123.751 120.570 -0.008 0.000 2.406 284 I HA 0.302 4.450 4.170 -0.037 0.000 0.290 284 I C -0.204 175.910 176.117 -0.004 0.000 0.999 284 I CA -0.763 60.533 61.300 -0.008 0.000 1.124 284 I CB 1.643 39.637 38.000 -0.009 0.000 1.289 284 I HN 0.147 8.357 8.210 -0.000 0.000 0.441 285 I N 5.534 126.101 120.570 -0.005 0.000 2.307 285 I HA 0.367 4.515 4.170 -0.037 0.000 0.289 285 I C 0.830 176.944 176.117 -0.004 0.000 1.021 285 I CA 0.025 61.324 61.300 -0.002 0.000 1.224 285 I CB 0.611 38.609 38.000 -0.004 0.000 1.376 285 I HN 0.622 8.832 8.210 -0.000 0.000 0.470 286 G N 5.684 114.484 108.800 0.000 0.000 2.557 286 G HA2 0.380 4.318 3.960 -0.037 0.000 0.302 286 G HA3 0.380 4.318 3.960 -0.037 0.000 0.302 286 G C 0.898 175.798 174.900 0.000 0.000 1.311 286 G CA -0.530 44.570 45.100 0.000 0.000 1.030 286 G HN 0.568 8.858 8.290 -0.000 0.000 0.509 287 R N 0.166 120.666 120.500 0.001 0.000 2.127 287 R HA -0.147 4.170 4.340 -0.037 0.000 0.238 287 R C 2.389 178.691 176.300 0.004 0.000 1.134 287 R CA 1.497 57.598 56.100 0.001 0.000 0.975 287 R CB -0.211 30.090 30.300 0.002 0.000 0.865 287 R HN 0.708 8.978 8.270 -0.000 0.000 0.447 288 N N 1.307 120.013 118.700 0.009 0.000 2.205 288 N HA -0.197 4.521 4.740 -0.037 0.000 0.186 288 N C 1.556 177.073 175.510 0.012 0.000 1.015 288 N CA 1.493 54.551 53.050 0.013 0.000 0.862 288 N CB -0.268 38.231 38.487 0.021 0.000 0.986 288 N HN 0.307 8.687 8.380 -0.000 0.000 0.429 289 L N -0.173 121.055 121.223 0.009 0.000 2.408 289 L HA 0.210 4.528 4.340 -0.037 0.000 0.215 289 L C 2.434 179.301 176.870 -0.005 0.000 1.081 289 L CA 0.017 54.861 54.840 0.007 0.000 0.840 289 L CB -0.143 41.922 42.059 0.010 0.000 1.002 289 L HN -0.001 8.229 8.230 -0.000 0.000 0.468 290 L N 0.155 121.371 121.223 -0.011 0.000 2.131 290 L HA -0.178 4.140 4.340 -0.037 0.000 0.210 290 L C 2.797 179.651 176.870 -0.027 0.000 1.092 290 L CA 1.905 56.730 54.840 -0.025 0.000 0.759 290 L CB -0.931 41.115 42.059 -0.022 0.000 0.903 290 L HN 0.444 8.674 8.230 -0.000 0.000 0.435 291 T N -3.782 110.764 114.554 -0.014 0.000 2.904 291 T HA -0.196 4.132 4.350 -0.037 0.000 0.267 291 T C 1.778 176.473 174.700 -0.009 0.000 1.059 291 T CA 0.775 62.868 62.100 -0.012 0.000 1.137 291 T CB -0.216 68.650 68.868 -0.003 0.000 0.879 291 T HN 0.342 8.582 8.240 -0.000 0.000 0.467 292 Q N 0.874 120.672 119.800 -0.003 0.000 2.167 292 Q HA 0.053 4.371 4.340 -0.037 0.000 0.202 292 Q C 2.262 178.265 176.000 0.005 0.000 0.970 292 Q CA 1.374 57.181 55.803 0.007 0.000 0.855 292 Q CB -0.379 28.369 28.738 0.016 0.000 0.911 292 Q HN 0.853 9.123 8.270 -0.000 0.000 0.438 293 I N -4.082 116.473 120.570 -0.025 0.000 3.812 293 I HA 0.343 4.491 4.170 -0.037 0.000 0.320 293 I C 0.748 176.798 176.117 -0.113 0.000 1.276 293 I CA 0.473 61.728 61.300 -0.075 0.000 1.164 293 I CB -0.075 37.826 38.000 -0.166 0.000 1.009 293 I HN 0.120 8.330 8.210 -0.000 0.000 0.431 294 G N 1.524 110.290 108.800 -0.057 0.000 2.198 294 G HA2 -0.297 3.641 3.960 -0.037 0.000 0.257 294 G HA3 -0.297 3.641 3.960 -0.037 0.000 0.257 294 G C 0.146 175.008 174.900 -0.062 0.000 1.042 294 G CA 0.121 45.192 45.100 -0.048 0.000 0.791 294 G HN 0.590 8.880 8.290 -0.000 0.000 0.502 295 C N 1.414 120.674 119.300 -0.067 0.000 2.536 295 C HA 0.890 5.328 4.460 -0.037 0.000 0.396 295 C C 1.082 176.050 174.990 -0.036 0.000 1.279 295 C CA 0.826 59.808 59.018 -0.059 0.000 2.148 295 C CB 0.181 27.884 27.740 -0.062 0.000 2.584 295 C HN 1.180 9.410 8.230 -0.000 0.000 0.579 296 T N 3.956 118.492 114.554 -0.030 0.000 2.864 296 T HA 0.591 4.919 4.350 -0.037 0.000 0.299 296 T C -1.013 173.680 174.700 -0.012 0.000 1.166 296 T CA -0.789 61.297 62.100 -0.023 0.000 1.007 296 T CB 0.843 69.693 68.868 -0.030 0.000 1.219 296 T HN 0.596 8.836 8.240 -0.000 0.000 0.506 297 L N 1.805 123.027 121.223 -0.002 0.000 2.322 297 L HA 0.612 4.929 4.340 -0.037 0.000 0.279 297 L C -0.060 176.811 176.870 0.002 0.000 1.036 297 L CA -0.917 53.943 54.840 0.034 0.000 0.807 297 L CB 1.181 43.290 42.059 0.084 0.000 1.226 297 L HN 0.682 8.912 8.230 -0.000 0.000 0.433 298 N N 3.180 121.904 118.700 0.039 0.000 2.264 298 N HA 0.679 5.396 4.740 -0.037 0.000 0.288 298 N C -1.251 174.315 175.510 0.094 0.000 1.094 298 N CA -0.299 52.724 53.050 -0.044 0.000 0.817 298 N CB 3.000 41.468 38.487 -0.032 0.000 1.604 298 N HN 0.449 8.829 8.380 -0.000 0.000 0.473 299 F N 0.000 119.942 119.950 -0.014 0.000 2.286 299 F HA 0.000 4.529 4.527 0.004 0.000 0.279 299 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 299 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 299 F HN 0.000 8.300 8.300 -0.000 0.000 0.574