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 2rn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSLILLSASD LAGQWTLQQD EAPAIcHLEL RDSEVAEASG YDLGGDTAcL DATA SEQUENCE TRWLPSEPRA WRPTPAGIAL LERGGLTLML LGRQGEGDYR VQKGDGGQLV DATA SEQUENCE LRRATP 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 1 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 1 S C 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 S N 2.147 117.843 115.700 -0.006 0.000 2.605 2 S HA 0.112 4.580 4.470 -0.004 0.000 0.217 2 S C -0.758 173.839 174.600 -0.005 0.000 0.958 2 S CA 0.096 58.294 58.200 -0.004 0.000 0.919 2 S CB 0.338 63.536 63.200 -0.003 0.000 0.780 2 S HN -0.431 7.875 8.310 -0.006 0.000 0.507 3 L N 1.733 122.951 121.223 -0.009 0.000 2.559 3 L HA -0.212 4.123 4.340 -0.009 0.000 0.282 3 L C -0.467 176.397 176.870 -0.009 0.000 1.232 3 L CA 0.517 55.351 54.840 -0.011 0.000 0.885 3 L CB 0.396 42.445 42.059 -0.017 0.000 1.131 3 L HN -0.732 7.407 8.230 -0.010 0.085 0.498 4 I N 3.310 123.877 120.570 -0.007 0.000 2.421 4 I HA -0.192 3.979 4.170 0.001 0.000 0.291 4 I C 0.114 176.228 176.117 -0.006 0.000 1.089 4 I CA 0.251 61.550 61.300 -0.001 0.000 1.354 4 I CB -0.082 37.920 38.000 0.005 0.000 1.413 4 I HN 0.187 8.393 8.210 -0.007 0.000 0.513 5 L N 8.341 129.560 121.223 -0.006 0.000 2.046 5 L HA -0.089 4.230 4.340 -0.035 0.000 0.203 5 L C 0.374 177.248 176.870 0.006 0.000 1.111 5 L CA 1.075 55.906 54.840 -0.016 0.000 0.769 5 L CB -0.182 41.866 42.059 -0.018 0.000 0.914 5 L HN 0.235 8.463 8.230 -0.002 0.000 0.448 6 L N -1.464 119.774 121.223 0.025 0.000 2.838 6 L HA -0.264 4.131 4.340 0.092 0.000 0.287 6 L C 0.294 177.208 176.870 0.075 0.000 1.124 6 L CA 0.947 55.825 54.840 0.064 0.000 1.091 6 L CB -0.988 41.103 42.059 0.054 0.000 1.448 6 L HN -0.208 8.032 8.230 0.017 0.000 0.455 7 S N 5.598 121.367 115.700 0.115 0.000 2.477 7 S HA -0.018 4.488 4.470 0.060 0.000 0.162 7 S C 0.090 174.739 174.600 0.081 0.000 0.909 7 S CA -0.219 58.040 58.200 0.098 0.000 1.147 7 S CB 0.905 64.174 63.200 0.115 0.000 0.740 7 S HN 0.072 8.478 8.310 0.159 0.000 0.478 8 A N 2.673 125.532 122.820 0.065 0.000 2.546 8 A HA 0.037 4.326 4.320 -0.052 0.000 0.243 8 A C -0.792 176.742 177.584 -0.085 0.000 1.063 8 A CA 1.434 53.410 52.037 -0.103 0.000 0.757 8 A CB 0.536 19.297 19.000 -0.399 0.000 0.991 8 A HN -0.377 7.882 8.150 0.180 0.000 0.503 9 S N 0.346 116.029 115.700 -0.029 0.000 3.330 9 S HA -0.069 4.412 4.470 0.017 0.000 0.259 9 S C 0.918 175.545 174.600 0.045 0.000 1.095 9 S CA 1.274 59.485 58.200 0.018 0.000 0.841 9 S CB 0.993 64.217 63.200 0.040 0.000 0.890 9 S HN -0.128 8.172 8.310 -0.017 0.000 0.446 10 D N 3.369 123.798 120.400 0.049 0.000 2.354 10 D HA -0.130 4.556 4.640 0.077 0.000 0.216 10 D C 0.747 177.121 176.300 0.123 0.000 0.970 10 D CA 2.396 56.442 54.000 0.078 0.000 0.905 10 D CB -0.652 40.190 40.800 0.071 0.000 0.903 10 D HN 0.421 8.813 8.370 0.036 0.000 0.508 11 L N -4.101 117.185 121.223 0.106 0.000 2.313 11 L HA -0.054 4.417 4.340 0.218 0.000 0.214 11 L C -0.038 176.965 176.870 0.221 0.000 1.119 11 L CA 0.109 55.044 54.840 0.158 0.000 0.809 11 L CB -0.335 41.787 42.059 0.105 0.000 0.933 11 L HN -0.519 7.662 8.230 0.051 0.080 0.449 12 A N -2.523 120.401 122.820 0.173 0.000 2.536 12 A HA -0.188 4.411 4.320 0.194 -0.162 0.234 12 A C 0.275 178.002 177.584 0.240 0.000 1.076 12 A CA 1.071 53.220 52.037 0.186 0.000 0.769 12 A CB 0.579 19.658 19.000 0.132 0.000 1.020 12 A HN -0.360 7.705 8.150 0.120 0.156 0.508 13 G N 1.700 110.635 108.800 0.226 0.000 2.302 13 G HA2 -0.032 3.975 3.960 0.077 0.000 0.264 13 G HA3 -0.032 4.016 3.960 0.147 0.000 0.264 13 G C -2.739 172.253 174.900 0.152 0.000 1.335 13 G CA -0.459 44.734 45.100 0.156 0.000 0.982 13 G HN -0.196 8.210 8.290 0.193 0.000 0.473 14 Q N 0.360 120.121 119.800 -0.064 0.000 2.345 14 Q HA 0.357 4.745 4.340 0.080 0.000 0.268 14 Q C -0.858 174.933 176.000 -0.348 0.000 1.054 14 Q CA -0.821 54.936 55.803 -0.076 0.000 0.835 14 Q CB 3.895 32.560 28.738 -0.122 0.000 1.339 14 Q HN 0.142 8.275 8.270 -0.228 0.000 0.447 15 W N 0.728 121.884 121.300 -0.239 0.000 3.038 15 W HA 0.289 5.038 4.660 -0.194 -0.205 0.347 15 W C -1.373 174.968 176.519 -0.298 0.000 1.219 15 W CA -0.306 56.896 57.345 -0.238 0.000 1.142 15 W CB 4.395 33.712 29.460 -0.237 0.000 1.484 15 W HN 0.719 8.926 8.180 0.044 0.000 0.586 16 T N -2.709 111.867 114.554 0.038 0.000 2.864 16 T HA 0.634 5.089 4.350 -0.064 -0.143 0.299 16 T C -2.035 172.695 174.700 0.050 0.000 1.166 16 T CA -1.479 60.603 62.100 -0.029 0.000 1.007 16 T CB 2.718 71.541 68.868 -0.074 0.000 1.219 16 T HN 0.222 8.556 8.240 0.157 0.000 0.506 17 L N -0.051 121.213 121.223 0.068 0.000 2.342 17 L HA 0.613 5.139 4.340 0.015 -0.177 0.271 17 L C -1.426 175.442 176.870 -0.004 0.000 1.008 17 L CA -1.018 53.847 54.840 0.043 0.000 0.818 17 L CB 4.221 46.357 42.059 0.128 0.000 1.296 17 L HN -0.042 8.244 8.230 0.094 0.000 0.427 18 Q N 1.144 120.883 119.800 -0.101 0.000 2.290 18 Q HA 0.253 4.552 4.340 -0.068 0.000 0.269 18 Q C -1.987 173.855 176.000 -0.263 0.000 1.016 18 Q CA -0.869 54.863 55.803 -0.119 0.000 0.754 18 Q CB 3.061 31.764 28.738 -0.058 0.000 1.247 18 Q HN -0.139 8.137 8.270 -0.124 -0.080 0.451 19 Q N 7.361 126.960 119.800 -0.335 0.000 2.368 19 Q HA 0.342 4.573 4.340 -0.521 -0.204 0.256 19 Q C -0.643 175.237 176.000 -0.201 0.000 0.980 19 Q CA -1.606 53.929 55.803 -0.447 0.000 0.887 19 Q CB 1.414 29.753 28.738 -0.666 0.000 1.221 19 Q HN -0.089 8.050 8.270 -0.219 0.000 0.458 20 D N 6.822 127.123 120.400 -0.164 0.000 2.384 20 D HA -0.155 4.446 4.640 -0.064 0.000 0.244 20 D C 0.504 176.767 176.300 -0.062 0.000 1.251 20 D CA 1.495 55.443 54.000 -0.086 0.000 0.961 20 D CB 1.657 42.414 40.800 -0.072 0.000 1.116 20 D HN -0.055 8.198 8.370 -0.196 0.000 0.484 21 E N -2.701 117.480 120.200 -0.032 0.000 3.562 21 E HA -0.355 3.991 4.350 -0.006 0.000 0.298 21 E C -1.822 174.782 176.600 0.006 0.000 0.830 21 E CA 1.500 57.892 56.400 -0.012 0.000 1.013 21 E CB -0.243 29.448 29.700 -0.015 0.000 1.510 21 E HN 0.347 8.690 8.360 -0.028 0.000 0.463 22 A N -2.447 120.377 122.820 0.007 0.000 2.969 22 A HA 0.208 4.560 4.320 0.053 0.000 0.303 22 A C -2.935 174.684 177.584 0.059 0.000 1.198 22 A CA -1.402 50.665 52.037 0.049 0.000 0.819 22 A CB 0.734 19.789 19.000 0.092 0.000 1.385 22 A HN -0.692 7.325 8.150 -0.016 0.123 0.479 23 P HA -0.192 4.250 4.420 0.036 0.000 0.253 23 P C -1.376 175.976 177.300 0.087 0.000 1.170 23 P CA 0.894 64.025 63.100 0.051 0.000 0.806 23 P CB 0.042 31.765 31.700 0.040 0.000 0.775 24 A N 5.021 127.906 122.820 0.108 0.000 2.549 24 A HA 0.089 4.488 4.320 0.132 0.000 0.306 24 A C -2.532 175.172 177.584 0.201 0.000 1.053 24 A CA -0.393 51.747 52.037 0.172 0.000 0.892 24 A CB 1.523 20.685 19.000 0.271 0.000 1.329 24 A HN -0.180 8.017 8.150 0.077 0.000 0.388 25 I N 2.213 122.886 120.570 0.173 0.000 2.863 25 I HA 0.905 5.329 4.170 0.171 -0.152 0.311 25 I C -1.029 175.221 176.117 0.222 0.000 1.026 25 I CA -1.998 59.409 61.300 0.178 0.000 1.077 25 I CB 3.270 41.346 38.000 0.125 0.000 1.262 25 I HN 0.135 8.428 8.210 0.139 0.000 0.461 26 c N 6.162 124.903 118.600 0.234 0.000 2.642 26 c HA 0.359 5.039 4.570 0.183 0.000 0.344 26 c C -1.373 172.843 174.090 0.210 0.000 1.110 26 c CA -0.391 56.070 56.329 0.219 0.000 1.298 26 c CB 2.071 44.731 42.510 0.249 0.000 1.827 26 c HN 0.254 8.608 8.230 0.207 0.000 0.467 27 H N 5.338 124.446 119.070 0.063 0.000 2.803 27 H HA 0.068 4.657 4.556 0.055 0.000 0.330 27 H C -1.532 173.824 175.328 0.045 0.000 1.057 27 H CA 0.817 56.894 56.048 0.049 0.000 1.458 27 H CB 0.972 30.752 29.762 0.030 0.000 1.470 27 H HN 0.352 8.803 8.280 0.285 0.000 0.560 28 L N 3.437 124.653 121.223 -0.012 0.000 2.341 28 L HA 0.349 4.695 4.340 0.011 0.000 0.267 28 L C -1.927 174.931 176.870 -0.019 0.000 1.009 28 L CA -1.524 53.309 54.840 -0.012 0.000 0.819 28 L CB 4.514 46.546 42.059 -0.045 0.000 1.323 28 L HN 0.556 8.696 8.230 -0.149 0.000 0.425 29 E N 1.252 121.429 120.200 -0.037 0.000 2.220 29 E HA 0.266 4.641 4.350 0.042 0.000 0.256 29 E C -1.929 174.607 176.600 -0.106 0.000 0.881 29 E CA -1.368 55.027 56.400 -0.009 0.000 0.766 29 E CB 2.959 32.682 29.700 0.038 0.000 1.187 29 E HN -0.188 8.139 8.360 -0.056 0.000 0.419 30 L N 5.418 126.544 121.223 -0.162 0.000 2.312 30 L HA 0.130 4.093 4.340 -0.630 0.000 0.287 30 L C -0.643 176.285 176.870 0.096 0.000 1.091 30 L CA -0.435 54.187 54.840 -0.364 0.000 0.846 30 L CB -0.367 41.234 42.059 -0.763 0.000 1.219 30 L HN 0.171 8.390 8.230 -0.020 0.000 0.439 31 R N 4.726 125.390 120.500 0.273 0.000 2.679 31 R HA -0.105 4.360 4.340 0.207 0.000 0.269 31 R C -0.636 175.902 176.300 0.397 0.000 1.076 31 R CA 0.712 56.994 56.100 0.302 0.000 1.160 31 R CB 1.187 31.652 30.300 0.274 0.000 1.054 31 R HN -0.442 7.997 8.270 0.282 0.000 0.507 32 D N -1.550 119.018 120.400 0.279 0.000 2.402 32 D HA 0.036 4.806 4.640 0.217 0.000 0.216 32 D C -0.750 175.758 176.300 0.347 0.000 1.128 32 D CA -0.623 53.537 54.000 0.268 0.000 0.833 32 D CB 0.546 41.440 40.800 0.157 0.000 0.971 32 D HN 0.158 8.658 8.370 0.217 0.000 0.503 33 S N 0.364 116.234 115.700 0.284 0.000 2.592 33 S HA 0.037 4.576 4.470 0.115 0.000 0.271 33 S C -0.077 174.539 174.600 0.026 0.000 1.326 33 S CA 0.575 58.862 58.200 0.145 0.000 1.024 33 S CB 0.765 64.023 63.200 0.096 0.000 0.921 33 S HN -0.368 8.038 8.310 0.283 0.074 0.527 34 E N 0.681 120.811 120.200 -0.117 0.000 2.313 34 E HA 0.233 4.122 4.350 -0.770 0.000 0.272 34 E C -0.776 175.661 176.600 -0.272 0.000 1.038 34 E CA -0.694 55.487 56.400 -0.366 0.000 0.863 34 E CB 1.415 30.959 29.700 -0.260 0.000 1.060 34 E HN 0.068 8.396 8.360 -0.053 0.000 0.402 35 V N 3.260 122.964 119.914 -0.350 0.000 2.488 35 V HA 0.199 4.236 4.120 -0.139 0.000 0.293 35 V C -1.052 174.928 176.094 -0.190 0.000 1.027 35 V CA -0.770 61.408 62.300 -0.203 0.000 0.862 35 V CB 2.403 34.131 31.823 -0.160 0.000 1.008 35 V HN 0.598 8.466 8.190 -0.537 0.000 0.428 36 A N 8.578 131.318 122.820 -0.135 0.000 2.021 36 A HA -0.121 4.121 4.320 -0.131 0.000 0.216 36 A C 1.070 178.605 177.584 -0.082 0.000 1.163 36 A CA 2.811 54.782 52.037 -0.110 0.000 0.676 36 A CB -0.387 18.562 19.000 -0.085 0.000 0.818 36 A HN 0.518 8.600 8.150 -0.113 0.000 0.453 37 E N -1.444 118.716 120.200 -0.068 0.000 2.118 37 E HA -0.250 4.076 4.350 -0.040 0.000 0.195 37 E C -0.390 176.182 176.600 -0.046 0.000 0.992 37 E CA 2.134 58.507 56.400 -0.046 0.000 0.804 37 E CB -0.427 29.253 29.700 -0.033 0.000 0.741 37 E HN 0.139 8.457 8.360 -0.070 0.000 0.458 38 A N -5.855 116.929 122.820 -0.062 0.000 2.469 38 A HA 0.148 4.445 4.320 -0.038 0.000 0.245 38 A C -0.684 176.849 177.584 -0.085 0.000 1.221 38 A CA -0.362 51.642 52.037 -0.055 0.000 0.946 38 A CB -0.031 18.947 19.000 -0.036 0.000 1.049 38 A HN -0.297 7.791 8.150 -0.079 0.015 0.529 39 S N -1.929 113.699 115.700 -0.119 0.000 3.706 39 S HA -0.325 4.074 4.470 -0.170 -0.031 0.363 39 S C -0.767 173.706 174.600 -0.211 0.000 0.999 39 S CA 0.855 58.965 58.200 -0.150 0.000 1.143 39 S CB -1.808 61.333 63.200 -0.098 0.000 0.902 39 S HN -0.228 7.816 8.310 -0.116 0.196 0.476 40 G N -3.440 105.177 108.800 -0.305 0.000 2.793 40 G HA2 0.582 4.289 3.960 -0.422 0.000 0.248 40 G HA3 0.582 4.529 3.960 -0.270 -0.149 0.248 40 G C -3.037 171.439 174.900 -0.707 0.000 1.198 40 G CA 0.410 45.261 45.100 -0.413 0.000 0.865 40 G HN -0.301 7.725 8.290 -0.285 0.094 0.534 41 Y N -3.372 116.571 120.300 -0.595 0.000 2.509 41 Y HA 0.721 5.320 4.550 -0.222 -0.183 0.341 41 Y C -0.638 175.213 175.900 -0.081 0.000 1.038 41 Y CA -1.397 56.455 58.100 -0.415 0.000 1.089 41 Y CB 3.343 41.425 38.460 -0.629 0.000 1.241 41 Y HN 0.685 8.550 8.280 -0.517 0.105 0.468 42 D N 0.171 120.721 120.400 0.251 0.000 2.362 42 D HA -0.086 4.807 4.640 0.203 -0.131 0.238 42 D C -1.355 175.222 176.300 0.462 0.000 1.212 42 D CA 1.583 55.749 54.000 0.277 0.000 0.902 42 D CB 2.039 42.946 40.800 0.177 0.000 1.180 42 D HN 0.201 8.689 8.370 0.198 0.000 0.445 43 L N 2.433 123.825 121.223 0.281 0.000 2.462 43 L HA 0.477 4.865 4.340 0.079 0.000 0.255 43 L C -1.516 175.394 176.870 0.067 0.000 1.076 43 L CA -1.143 53.782 54.840 0.143 0.000 0.920 43 L CB 1.507 43.632 42.059 0.109 0.000 1.214 43 L HN -0.333 8.019 8.230 0.204 0.000 0.472 44 G N 2.683 111.520 108.800 0.061 0.000 2.563 44 G HA2 0.113 4.102 3.960 0.048 0.000 0.283 44 G HA3 0.113 4.107 3.960 0.056 0.000 0.283 44 G C -1.259 173.657 174.900 0.027 0.000 1.309 44 G CA -0.608 44.520 45.100 0.048 0.000 1.022 44 G HN -0.423 7.914 8.290 0.079 0.000 0.501 45 G N -2.357 106.465 108.800 0.036 0.000 2.610 45 G HA2 -0.316 3.679 3.960 0.058 0.000 0.304 45 G HA3 -0.316 3.671 3.960 0.043 0.000 0.304 45 G C -1.386 173.533 174.900 0.032 0.000 1.309 45 G CA -0.429 44.697 45.100 0.044 0.000 0.906 45 G HN -0.241 8.073 8.290 0.039 0.000 0.521 46 D N 2.101 122.526 120.400 0.041 0.000 2.402 46 D HA 0.114 4.759 4.640 0.007 0.000 0.235 46 D C 0.435 176.736 176.300 0.002 0.000 1.226 46 D CA 0.711 54.722 54.000 0.018 0.000 0.918 46 D CB -0.362 40.454 40.800 0.027 0.000 1.043 46 D HN -0.260 8.151 8.370 0.068 0.000 0.506 47 T N 1.383 115.930 114.554 -0.011 0.000 3.065 47 T HA -0.010 4.330 4.350 -0.016 0.000 0.252 47 T C 1.453 176.116 174.700 -0.061 0.000 1.099 47 T CA 1.147 63.233 62.100 -0.023 0.000 1.063 47 T CB 0.501 69.364 68.868 -0.008 0.000 0.948 47 T HN -0.100 8.135 8.240 -0.007 0.000 0.506 48 A N 3.269 126.050 122.820 -0.066 0.000 1.877 48 A HA -0.128 4.185 4.320 -0.087 -0.046 0.216 48 A C 1.498 178.975 177.584 -0.178 0.000 1.186 48 A CA 2.591 54.570 52.037 -0.097 0.000 0.620 48 A CB -1.289 17.668 19.000 -0.073 0.000 0.822 48 A HN 0.144 8.215 8.150 -0.044 0.053 0.443 49 c N -3.701 114.780 118.600 -0.199 0.000 2.421 49 c HA -0.225 4.138 4.570 -0.346 0.000 0.296 49 c C 1.056 174.719 174.090 -0.713 0.000 1.470 49 c CA 1.280 57.387 56.329 -0.370 0.000 1.779 49 c CB -2.495 39.862 42.510 -0.255 0.000 1.715 49 c HN 0.180 8.332 8.230 -0.130 0.000 0.564 50 L N -1.360 119.590 121.223 -0.454 0.000 2.529 50 L HA 0.000 3.895 4.340 -0.742 0.000 0.223 50 L C 1.211 177.871 176.870 -0.351 0.000 1.113 50 L CA 0.306 54.892 54.840 -0.422 0.000 0.861 50 L CB -0.606 41.409 42.059 -0.073 0.000 1.012 50 L HN -0.512 7.329 8.230 -0.266 0.230 0.461 51 T N -4.496 109.875 114.554 -0.304 0.000 3.139 51 T HA -0.203 4.073 4.350 -0.124 0.000 0.267 51 T C 0.461 175.024 174.700 -0.228 0.000 1.164 51 T CA 2.012 63.994 62.100 -0.196 0.000 1.075 51 T CB -0.381 68.397 68.868 -0.151 0.000 0.904 51 T HN 0.290 8.171 8.240 -0.302 0.178 0.540 52 R N -3.003 117.239 120.500 -0.430 0.000 2.373 52 R HA 0.223 4.469 4.340 -0.156 0.000 0.221 52 R C 0.229 176.452 176.300 -0.129 0.000 0.893 52 R CA 0.413 56.303 56.100 -0.350 0.000 1.049 52 R CB 0.406 30.407 30.300 -0.500 0.000 1.119 52 R HN -0.678 7.046 8.270 -0.667 0.146 0.535 53 W N -3.023 118.281 121.300 0.005 0.000 2.871 53 W HA 0.208 4.872 4.660 0.007 0.000 0.340 53 W C -0.761 175.761 176.519 0.005 0.000 1.058 53 W CA -1.465 55.884 57.345 0.006 0.000 1.633 53 W CB 1.400 30.863 29.460 0.004 0.000 1.067 53 W HN -0.088 7.739 8.180 -0.354 0.140 0.554 54 L N -1.397 119.906 121.223 0.133 0.000 2.376 54 L HA 0.535 4.936 4.340 0.101 0.000 0.258 54 L C -1.998 174.892 176.870 0.034 0.000 1.013 54 L CA -3.377 51.513 54.840 0.084 0.000 0.822 54 L CB 2.555 44.657 42.059 0.073 0.000 1.388 54 L HN -0.168 8.082 8.230 0.033 0.000 0.413 55 P HA 0.089 4.516 4.420 0.012 0.000 0.236 55 P C -1.312 175.990 177.300 0.004 0.000 1.177 55 P CA 0.737 63.846 63.100 0.016 0.000 0.773 55 P CB 0.429 32.142 31.700 0.021 0.000 0.878 56 S N -3.012 112.692 115.700 0.005 0.000 2.570 56 S HA 0.033 4.497 4.470 -0.009 0.000 0.270 56 S C -2.020 172.579 174.600 -0.003 0.000 1.149 56 S CA -1.145 57.054 58.200 -0.001 0.000 0.837 56 S CB 1.924 65.129 63.200 0.007 0.000 1.124 56 S HN -0.718 7.549 8.310 0.014 0.051 0.465 57 E N 2.597 122.791 120.200 -0.010 0.000 2.265 57 E HA 0.116 4.453 4.350 -0.022 0.000 0.272 57 E C -1.590 175.017 176.600 0.011 0.000 1.067 57 E CA -2.291 54.103 56.400 -0.011 0.000 0.900 57 E CB 0.362 30.052 29.700 -0.017 0.000 1.017 57 E HN 0.227 8.580 8.360 -0.011 0.000 0.431 58 P HA 0.090 4.693 4.420 0.050 -0.154 0.270 58 P C -0.942 176.392 177.300 0.056 0.000 1.242 58 P CA -0.027 63.101 63.100 0.047 0.000 0.768 58 P CB 0.654 32.389 31.700 0.058 0.000 0.820 59 R N 1.468 122.007 120.500 0.065 0.000 2.334 59 R HA 0.151 4.531 4.340 0.066 0.000 0.216 59 R C -0.982 175.392 176.300 0.124 0.000 0.905 59 R CA -0.887 55.257 56.100 0.073 0.000 1.064 59 R CB 1.556 31.885 30.300 0.049 0.000 1.046 59 R HN 0.189 8.495 8.270 0.059 0.000 0.508 60 A N -3.484 119.432 122.820 0.159 0.000 2.599 60 A HA 0.608 5.267 4.320 0.356 -0.126 0.290 60 A C -2.573 175.218 177.584 0.346 0.000 1.101 60 A CA -0.841 51.342 52.037 0.244 0.000 0.674 60 A CB 3.224 22.281 19.000 0.095 0.000 1.277 60 A HN -0.699 7.473 8.150 0.132 0.057 0.419 61 W N -4.376 116.946 121.300 0.036 0.000 3.118 61 W HA 0.646 5.455 4.660 0.004 -0.146 0.328 61 W C -3.080 173.484 176.519 0.076 0.000 1.239 61 W CA -2.450 54.907 57.345 0.020 0.000 1.176 61 W CB 3.004 32.444 29.460 -0.034 0.000 1.433 61 W HN 0.943 9.222 8.180 0.165 0.000 0.562 62 R N 1.454 121.971 120.500 0.028 0.000 2.468 62 R HA 0.493 4.711 4.340 -0.204 0.000 0.302 62 R C -2.241 174.036 176.300 -0.038 0.000 1.041 62 R CA -3.132 52.910 56.100 -0.097 0.000 0.899 62 R CB 2.963 33.235 30.300 -0.047 0.000 1.167 62 R HN 0.637 8.889 8.270 0.161 0.115 0.483 63 P HA -0.023 4.431 4.420 0.057 0.000 0.262 63 P C -0.825 176.476 177.300 0.001 0.000 1.199 63 P CA -0.024 63.059 63.100 -0.028 0.000 0.763 63 P CB 0.109 31.741 31.700 -0.113 0.000 0.790 64 T N 4.866 119.440 114.554 0.034 0.000 2.943 64 T HA 0.389 4.750 4.350 0.018 0.000 0.284 64 T C -0.372 174.352 174.700 0.040 0.000 1.015 64 T CA -2.988 59.131 62.100 0.031 0.000 1.042 64 T CB -0.098 68.793 68.868 0.037 0.000 1.055 64 T HN 0.538 8.811 8.240 0.055 0.000 0.500 65 P HA -0.026 4.414 4.420 0.033 0.000 0.279 65 P C -1.767 175.554 177.300 0.036 0.000 1.451 65 P CA 0.280 63.398 63.100 0.031 0.000 0.783 65 P CB -1.651 30.062 31.700 0.020 0.000 1.490 66 A N -3.453 119.397 122.820 0.050 0.000 2.446 66 A HA 0.130 4.474 4.320 0.040 0.000 0.218 66 A C -1.557 176.072 177.584 0.075 0.000 1.200 66 A CA 0.225 52.291 52.037 0.048 0.000 1.259 66 A CB 1.170 20.189 19.000 0.032 0.000 1.136 66 A HN 0.016 8.048 8.150 0.058 0.153 0.450 67 G N -2.716 106.154 108.800 0.117 0.000 2.361 67 G HA2 0.055 4.166 3.960 0.301 0.000 0.305 67 G HA3 0.055 4.180 3.960 0.144 -0.079 0.305 67 G C -2.897 172.086 174.900 0.139 0.000 1.367 67 G CA 0.381 45.590 45.100 0.181 0.000 0.951 67 G HN -0.548 7.807 8.290 0.109 0.000 0.615 68 I N -1.630 119.002 120.570 0.103 0.000 2.498 68 I HA 0.178 4.393 4.170 0.074 0.000 0.301 68 I C -2.283 173.871 176.117 0.061 0.000 0.984 68 I CA -1.385 59.937 61.300 0.036 0.000 1.204 68 I CB 2.069 39.981 38.000 -0.147 0.000 1.362 68 I HN 0.582 8.786 8.210 0.149 0.096 0.471 69 A N 3.679 126.559 122.820 0.100 0.000 2.365 69 A HA 0.985 5.558 4.320 0.069 -0.211 0.318 69 A C -1.442 176.224 177.584 0.137 0.000 1.091 69 A CA -2.317 49.774 52.037 0.090 0.000 0.763 69 A CB 3.602 22.642 19.000 0.066 0.000 1.248 69 A HN -0.017 8.214 8.150 0.136 0.000 0.442 70 L N 2.169 123.457 121.223 0.108 0.000 2.307 70 L HA 0.350 4.814 4.340 0.206 0.000 0.284 70 L C -1.249 175.682 176.870 0.101 0.000 1.023 70 L CA -0.520 54.398 54.840 0.130 0.000 0.810 70 L CB 1.832 43.943 42.059 0.086 0.000 1.231 70 L HN 0.230 8.507 8.230 0.079 0.000 0.423 71 L N 0.841 122.131 121.223 0.112 0.000 2.298 71 L HA 0.469 4.994 4.340 0.054 -0.153 0.268 71 L C 0.199 177.106 176.870 0.062 0.000 1.010 71 L CA -1.597 53.284 54.840 0.069 0.000 0.812 71 L CB 3.293 45.382 42.059 0.050 0.000 1.331 71 L HN 0.849 9.062 8.230 0.160 0.113 0.450 72 E N -2.204 118.021 120.200 0.041 0.000 2.651 72 E HA 0.084 4.457 4.350 0.040 0.000 0.208 72 E C -0.723 175.892 176.600 0.025 0.000 0.997 72 E CA -0.603 55.816 56.400 0.033 0.000 1.020 72 E CB 0.604 30.318 29.700 0.024 0.000 1.052 72 E HN 0.335 8.714 8.360 0.032 0.000 0.465 73 R N -2.485 118.029 120.500 0.024 0.000 3.644 73 R HA -0.116 4.227 4.340 0.006 0.000 0.308 73 R C -1.147 175.155 176.300 0.002 0.000 1.161 73 R CA 0.153 56.260 56.100 0.011 0.000 0.819 73 R CB -1.007 29.301 30.300 0.013 0.000 1.363 73 R HN -0.010 8.211 8.270 0.029 0.066 0.479 74 G N -5.474 103.327 108.800 0.002 0.000 3.584 74 G HA2 0.093 4.049 3.960 -0.006 0.000 0.201 74 G HA3 0.093 4.054 3.960 0.001 0.000 0.201 74 G C -0.119 174.778 174.900 -0.005 0.000 1.176 74 G CA 0.801 45.900 45.100 -0.002 0.000 0.902 74 G HN -0.008 8.286 8.290 0.006 0.000 0.678 75 G N -1.505 107.293 108.800 -0.003 0.000 2.176 75 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.232 75 G HA3 -0.295 3.659 3.960 -0.009 0.000 0.232 75 G C -1.048 173.854 174.900 0.003 0.000 0.986 75 G CA -0.163 44.934 45.100 -0.006 0.000 0.643 75 G HN -0.246 8.044 8.290 0.001 0.000 0.522 76 L N 2.796 124.024 121.223 0.008 0.000 2.363 76 L HA 0.038 4.385 4.340 0.011 0.000 0.286 76 L C -0.472 176.411 176.870 0.021 0.000 1.106 76 L CA -0.840 54.008 54.840 0.013 0.000 0.859 76 L CB -0.285 41.782 42.059 0.013 0.000 1.223 76 L HN -0.387 7.776 8.230 0.008 0.072 0.446 77 T N 5.284 119.852 114.554 0.022 0.000 2.871 77 T HA -0.192 4.325 4.350 0.039 -0.144 0.296 77 T C 0.096 174.817 174.700 0.036 0.000 0.998 77 T CA 2.098 64.217 62.100 0.032 0.000 1.162 77 T CB 0.241 69.126 68.868 0.030 0.000 0.947 77 T HN 0.007 8.257 8.240 0.017 0.000 0.536 78 L N 5.328 126.578 121.223 0.045 0.000 2.221 78 L HA 0.096 4.460 4.340 0.040 0.000 0.202 78 L C -0.153 176.748 176.870 0.051 0.000 1.074 78 L CA 0.866 55.734 54.840 0.046 0.000 0.795 78 L CB 0.718 42.808 42.059 0.052 0.000 0.960 78 L HN 0.957 9.097 8.230 0.052 0.120 0.458 79 M N -2.655 116.978 119.600 0.054 0.000 2.414 79 M HA 0.124 4.633 4.480 0.047 0.000 0.287 79 M C -2.238 174.091 176.300 0.048 0.000 1.181 79 M CA -0.144 55.187 55.300 0.052 0.000 0.933 79 M CB 3.674 36.310 32.600 0.060 0.000 1.732 79 M HN -0.969 7.355 8.290 0.057 0.000 0.486 80 L N 7.327 128.576 121.223 0.044 0.000 2.283 80 L HA 0.482 4.982 4.340 0.051 -0.129 0.281 80 L C -1.837 175.065 176.870 0.052 0.000 1.033 80 L CA -0.784 54.084 54.840 0.047 0.000 0.848 80 L CB 0.480 42.564 42.059 0.043 0.000 1.226 80 L HN 0.200 8.455 8.230 0.041 0.000 0.429 81 L N 7.315 128.571 121.223 0.055 0.000 2.361 81 L HA 0.084 4.465 4.340 0.068 0.000 0.278 81 L C -0.837 176.124 176.870 0.151 0.000 1.113 81 L CA -0.552 54.336 54.840 0.080 0.000 0.849 81 L CB 0.773 42.850 42.059 0.030 0.000 1.155 81 L HN 1.038 9.199 8.230 0.045 0.096 0.452 82 G N 2.801 111.681 108.800 0.134 0.000 2.338 82 G HA2 0.234 4.268 3.960 0.124 0.000 0.298 82 G HA3 0.234 4.230 3.960 0.061 0.000 0.298 82 G C -2.073 172.888 174.900 0.103 0.000 1.140 82 G CA -1.312 43.857 45.100 0.114 0.000 0.860 82 G HN -0.106 8.243 8.290 0.098 0.000 0.470 83 R N 4.665 125.180 120.500 0.025 0.000 2.404 83 R HA -0.230 3.518 4.340 -0.987 0.000 0.315 83 R C -0.469 175.665 176.300 -0.277 0.000 1.032 83 R CA 0.954 56.800 56.100 -0.424 0.000 0.992 83 R CB -0.093 29.964 30.300 -0.404 0.000 0.959 83 R HN 0.114 8.434 8.270 0.083 0.000 0.428 84 Q N 8.226 127.853 119.800 -0.288 0.000 2.373 84 Q HA 0.075 4.351 4.340 -0.108 0.000 0.210 84 Q C -0.855 175.051 176.000 -0.157 0.000 0.913 84 Q CA -0.337 55.375 55.803 -0.152 0.000 0.911 84 Q CB 1.541 30.223 28.738 -0.092 0.000 1.040 84 Q HN 0.670 8.599 8.270 -0.389 0.108 0.521 85 G N -0.018 108.645 108.800 -0.228 0.000 2.635 85 G HA2 0.013 3.898 3.960 -0.126 0.000 0.295 85 G HA3 0.013 3.912 3.960 -0.103 0.000 0.295 85 G C -2.554 172.239 174.900 -0.179 0.000 1.359 85 G CA -0.094 44.914 45.100 -0.154 0.000 1.232 85 G HN -0.491 7.584 8.290 -0.358 0.000 0.597 86 E N 2.070 122.195 120.200 -0.125 0.000 3.587 86 E HA -0.448 3.864 4.350 -0.063 0.000 0.235 86 E C 0.123 176.741 176.600 0.031 0.000 0.912 86 E CA 0.970 57.341 56.400 -0.048 0.000 0.933 86 E CB -0.795 28.907 29.700 0.003 0.000 0.865 86 E HN 0.308 8.606 8.360 -0.103 0.000 0.567 87 G N 1.548 110.421 108.800 0.121 0.000 2.134 87 G HA2 -0.352 4.049 3.960 0.735 0.000 0.209 87 G HA3 -0.352 3.746 3.960 0.230 0.000 0.209 87 G C -2.167 172.904 174.900 0.284 0.000 0.993 87 G CA -0.115 45.201 45.100 0.360 0.000 0.669 87 G HN 0.303 8.594 8.290 0.003 0.000 0.519 88 D N -0.363 120.064 120.400 0.045 0.000 2.323 88 D HA 0.389 5.157 4.640 0.214 0.000 0.242 88 D C -2.222 174.007 176.300 -0.119 0.000 1.347 88 D CA -0.916 53.117 54.000 0.055 0.000 0.988 88 D CB 1.307 42.099 40.800 -0.012 0.000 1.314 88 D HN -0.226 7.921 8.370 -0.269 0.062 0.564 89 Y N 3.068 123.389 120.300 0.035 0.000 2.409 89 Y HA 0.715 5.489 4.550 0.001 -0.223 0.339 89 Y C -0.588 175.304 175.900 -0.014 0.000 1.033 89 Y CA -1.437 56.663 58.100 -0.000 0.000 1.094 89 Y CB 3.100 41.544 38.460 -0.027 0.000 1.210 89 Y HN -0.516 8.093 8.280 0.547 0.000 0.456 90 R N -1.291 119.274 120.500 0.107 0.000 2.740 90 R HA 0.885 5.449 4.340 0.036 -0.203 0.273 90 R C -1.856 174.463 176.300 0.031 0.000 0.998 90 R CA -1.578 54.548 56.100 0.043 0.000 0.900 90 R CB 4.618 34.923 30.300 0.008 0.000 1.223 90 R HN 0.438 8.760 8.270 0.087 0.000 0.466 91 V N 0.941 120.858 119.914 0.005 0.000 2.888 91 V HA 0.301 4.429 4.120 0.013 0.000 0.309 91 V C -2.241 173.845 176.094 -0.014 0.000 1.114 91 V CA -2.045 60.258 62.300 0.005 0.000 0.940 91 V CB 3.607 35.438 31.823 0.013 0.000 1.021 91 V HN -0.010 8.170 8.190 -0.016 0.000 0.426 92 Q N 6.202 125.998 119.800 -0.006 0.000 2.278 92 Q HA 0.182 4.509 4.340 -0.023 0.000 0.257 92 Q C -1.096 174.902 176.000 -0.004 0.000 0.928 92 Q CA -0.576 55.221 55.803 -0.011 0.000 0.932 92 Q CB 0.500 29.235 28.738 -0.006 0.000 1.221 92 Q HN 0.185 8.456 8.270 0.002 0.000 0.434 93 K N 3.788 124.183 120.400 -0.009 0.000 2.435 93 K HA 0.430 4.760 4.320 0.017 0.000 0.251 93 K C 0.302 176.909 176.600 0.012 0.000 0.954 93 K CA -1.293 55.000 56.287 0.009 0.000 0.820 93 K CB 2.251 34.761 32.500 0.017 0.000 1.292 93 K HN -0.133 8.104 8.250 -0.022 0.000 0.436 94 G N 0.716 109.531 108.800 0.024 0.000 2.597 94 G HA2 -0.280 3.690 3.960 0.017 0.000 0.283 94 G HA3 -0.280 3.697 3.960 0.028 0.000 0.283 94 G C 0.562 175.479 174.900 0.029 0.000 1.319 94 G CA 0.066 45.181 45.100 0.024 0.000 1.054 94 G HN 0.373 8.680 8.290 0.029 0.000 0.583 95 D N -3.252 117.166 120.400 0.030 0.000 2.429 95 D HA -0.291 4.370 4.640 0.035 0.000 0.162 95 D C -0.533 175.780 176.300 0.022 0.000 1.615 95 D CA 1.627 55.648 54.000 0.035 0.000 1.630 95 D CB -0.103 40.733 40.800 0.060 0.000 1.347 95 D HN 0.273 8.659 8.370 0.026 0.000 0.454 96 G N -1.917 106.889 108.800 0.010 0.000 2.270 96 G HA2 -0.312 3.643 3.960 -0.008 0.000 0.224 96 G HA3 -0.312 3.648 3.960 0.000 0.000 0.224 96 G C -1.242 173.646 174.900 -0.021 0.000 1.079 96 G CA -0.173 44.925 45.100 -0.004 0.000 0.807 96 G HN -0.100 8.043 8.290 0.010 0.153 0.492 97 G N -1.684 107.092 108.800 -0.040 0.000 2.530 97 G HA2 0.249 4.167 3.960 -0.091 0.000 0.316 97 G HA3 0.249 4.122 3.960 -0.122 0.015 0.316 97 G C -2.576 172.239 174.900 -0.140 0.000 1.298 97 G CA -0.730 44.310 45.100 -0.100 0.000 0.948 97 G HN -0.724 7.549 8.290 -0.029 0.000 0.486 98 Q N 4.793 124.501 119.800 -0.154 0.000 2.314 98 Q HA 0.417 4.687 4.340 -0.116 0.000 0.259 98 Q C -0.536 175.335 176.000 -0.214 0.000 0.951 98 Q CA -1.645 54.073 55.803 -0.142 0.000 0.909 98 Q CB 2.553 31.236 28.738 -0.092 0.000 1.236 98 Q HN -0.030 8.212 8.270 -0.144 -0.058 0.444 99 L N 6.102 127.195 121.223 -0.216 0.000 2.357 99 L HA 0.426 4.722 4.340 -0.385 -0.188 0.273 99 L C -0.983 175.813 176.870 -0.124 0.000 1.080 99 L CA -0.892 53.793 54.840 -0.258 0.000 0.803 99 L CB 1.166 43.084 42.059 -0.234 0.000 1.174 99 L HN -0.184 7.949 8.230 -0.161 0.000 0.443 100 V N 0.130 119.983 119.914 -0.102 0.000 2.532 100 V HA 0.496 4.844 4.120 0.023 -0.215 0.294 100 V C -1.291 174.824 176.094 0.035 0.000 1.036 100 V CA -1.158 61.136 62.300 -0.010 0.000 0.876 100 V CB 2.393 34.207 31.823 -0.014 0.000 1.012 100 V HN -0.409 7.767 8.190 -0.152 -0.077 0.432 101 L N 8.579 129.859 121.223 0.095 0.000 2.257 101 L HA 0.732 5.382 4.340 0.104 -0.247 0.290 101 L C -2.213 174.858 176.870 0.336 0.000 1.044 101 L CA -1.363 53.555 54.840 0.130 0.000 0.810 101 L CB 1.904 43.931 42.059 -0.055 0.000 1.193 101 L HN -0.153 8.152 8.230 0.125 0.000 0.425 102 R N 5.787 126.496 120.500 0.349 0.000 2.574 102 R HA 0.483 5.255 4.340 0.516 -0.122 0.288 102 R C -1.520 174.790 176.300 0.017 0.000 1.004 102 R CA -2.029 54.256 56.100 0.308 0.000 0.895 102 R CB 4.063 34.430 30.300 0.111 0.000 1.191 102 R HN -0.381 8.035 8.270 0.243 0.000 0.444 103 R N 4.943 125.033 120.500 -0.683 0.000 2.481 103 R HA -0.224 2.913 4.340 -2.270 -0.159 0.291 103 R C 0.189 176.123 176.300 -0.611 0.000 0.934 103 R CA 0.431 55.679 56.100 -1.419 0.000 1.116 103 R CB -0.703 28.755 30.300 -1.403 0.000 0.895 103 R HN 0.494 8.410 8.270 -0.589 0.000 0.410 104 A N 5.863 128.369 122.820 -0.523 0.000 2.517 104 A HA -0.104 4.087 4.320 -0.215 0.000 0.284 104 A C 0.119 177.569 177.584 -0.225 0.000 1.195 104 A CA 0.574 52.437 52.037 -0.291 0.000 0.873 104 A CB -0.558 18.274 19.000 -0.280 0.000 1.055 104 A HN -0.098 7.532 8.150 -0.660 0.124 0.538 105 T N 4.451 118.905 114.554 -0.167 0.000 2.777 105 T HA -0.009 4.251 4.350 -0.150 0.000 0.266 105 T C -1.496 173.159 174.700 -0.076 0.000 1.040 105 T CA 2.055 64.081 62.100 -0.123 0.000 1.141 105 T CB -1.032 67.781 68.868 -0.092 0.000 0.868 105 T HN -0.204 7.948 8.240 -0.148 0.000 0.444 106 P HA 0.000 4.408 4.420 -0.020 0.000 0.216 106 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 106 P CB 0.000 31.701 31.700 0.003 0.000 0.726