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 1xe0_1_C DATA FIRST_RESID 16 DATA SEQUENCE QNFLFGCELK ADKKEYSFKV EXXXXXHQLS LRTVSLGASA KDELHVVEAE DATA SEQUENCE GINYEGKTIK IALASLKPSV QPTVSLGGFE ITPPVILRLK SGSGPVYVSG DATA SEQUENCE QHLVAL 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 16 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 16 Q C 0.000 175.822 176.000 -0.297 0.000 1.003 16 Q CA 0.000 55.675 55.803 -0.214 0.000 1.022 16 Q CB 0.000 28.566 28.738 -0.288 0.000 1.108 17 N N 0.507 118.883 118.700 -0.540 0.000 2.533 17 N HA 0.525 5.265 4.740 -0.000 0.000 0.289 17 N C -2.159 173.073 175.510 -0.464 0.000 1.103 17 N CA -0.222 52.633 53.050 -0.325 0.000 0.877 17 N CB 0.888 39.281 38.487 -0.156 0.000 1.419 17 N HN 0.475 8.855 8.380 -0.000 0.000 0.517 18 F N 1.985 121.971 119.950 0.060 0.000 2.492 18 F HA 0.509 5.036 4.527 -0.000 0.000 0.327 18 F C 0.743 176.616 175.800 0.122 0.000 1.079 18 F CA -1.063 56.976 58.000 0.065 0.000 0.967 18 F CB 1.433 40.453 39.000 0.033 0.000 1.169 18 F HN 0.103 8.403 8.300 -0.000 0.000 0.472 19 L N 2.891 124.283 121.223 0.282 0.000 2.514 19 L HA 0.032 4.372 4.340 -0.000 0.000 0.280 19 L C -0.559 176.486 176.870 0.292 0.000 1.223 19 L CA 0.507 55.478 54.840 0.218 0.000 0.864 19 L CB 0.219 42.355 42.059 0.129 0.000 1.118 19 L HN 0.557 8.787 8.230 -0.000 0.000 0.494 20 F N 2.116 122.127 119.950 0.101 0.000 2.576 20 F HA 0.799 5.326 4.527 -0.000 0.000 0.313 20 F C -0.072 175.726 175.800 -0.003 0.000 1.078 20 F CA -0.348 57.697 58.000 0.074 0.000 0.921 20 F CB 2.140 41.182 39.000 0.071 0.000 1.232 20 F HN 0.374 8.674 8.300 -0.000 0.000 0.459 21 G N 1.711 109.793 108.800 -1.196 0.000 2.673 21 G HA2 0.588 4.548 3.960 -0.000 0.000 0.292 21 G HA3 0.588 4.548 3.960 -0.000 0.000 0.292 21 G C -1.986 172.199 174.900 -1.191 0.000 1.450 21 G CA -0.410 44.105 45.100 -0.976 0.000 0.837 21 G HN 1.413 9.703 8.290 -0.000 0.000 0.505 22 C N -0.586 118.261 119.300 -0.755 0.000 3.239 22 C HA 0.896 5.356 4.460 -0.000 0.000 0.317 22 C C -0.858 173.968 174.990 -0.273 0.000 1.310 22 C CA -1.009 57.675 59.018 -0.557 0.000 1.371 22 C CB 1.460 28.700 27.740 -0.833 0.000 1.714 22 C HN 1.018 9.248 8.230 -0.000 0.000 0.473 23 E N 1.270 121.332 120.200 -0.229 0.000 2.176 23 E HA 0.709 5.059 4.350 -0.000 0.000 0.267 23 E C -1.540 174.914 176.600 -0.243 0.000 0.893 23 E CA -0.528 55.645 56.400 -0.379 0.000 0.761 23 E CB 1.261 30.773 29.700 -0.314 0.000 1.133 23 E HN 0.755 9.115 8.360 -0.000 0.000 0.409 24 L N 5.117 126.176 121.223 -0.274 0.000 2.322 24 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 24 L C -0.164 176.625 176.870 -0.135 0.000 1.014 24 L CA -0.610 54.156 54.840 -0.123 0.000 0.815 24 L CB 1.406 43.426 42.059 -0.064 0.000 1.247 24 L HN 0.614 8.844 8.230 -0.000 0.000 0.421 25 K N 1.195 121.555 120.400 -0.066 0.000 2.580 25 K HA 0.650 4.970 4.320 -0.000 0.000 0.288 25 K C 0.171 176.765 176.600 -0.010 0.000 1.041 25 K CA -0.425 55.836 56.287 -0.043 0.000 0.855 25 K CB 1.219 33.682 32.500 -0.062 0.000 1.543 25 K HN 0.278 8.528 8.250 -0.000 0.000 0.388 26 A N 0.299 123.119 122.820 0.001 0.000 1.933 26 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 26 A C 1.743 179.329 177.584 0.003 0.000 1.175 26 A CA 2.133 54.173 52.037 0.005 0.000 0.628 26 A CB -0.955 18.050 19.000 0.009 0.000 0.814 26 A HN 0.829 8.979 8.150 -0.000 0.000 0.444 27 D N -0.885 119.516 120.400 0.002 0.000 2.149 27 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 27 D C 0.705 177.008 176.300 0.004 0.000 0.990 27 D CA 1.134 55.136 54.000 0.003 0.000 0.839 27 D CB 0.087 40.888 40.800 0.002 0.000 0.948 27 D HN 0.418 8.788 8.370 -0.000 0.000 0.460 28 K N -0.008 120.394 120.400 0.003 0.000 2.987 28 K HA 0.109 4.429 4.320 -0.000 0.000 0.224 28 K C 0.219 176.826 176.600 0.012 0.000 1.209 28 K CA -0.194 56.099 56.287 0.011 0.000 0.971 28 K CB 0.563 33.072 32.500 0.015 0.000 1.252 28 K HN -0.208 8.042 8.250 -0.000 0.000 0.580 29 K N 0.524 120.932 120.400 0.014 0.000 2.432 29 K HA 0.009 4.329 4.320 -0.000 0.000 0.196 29 K C -0.115 176.506 176.600 0.035 0.000 1.038 29 K CA 0.791 57.088 56.287 0.017 0.000 0.986 29 K CB 0.352 32.860 32.500 0.013 0.000 0.782 29 K HN 0.405 8.655 8.250 -0.000 0.000 0.485 30 E N -0.346 119.883 120.200 0.049 0.000 2.288 30 E HA 0.253 4.603 4.350 -0.000 0.000 0.268 30 E C -1.743 174.937 176.600 0.134 0.000 0.885 30 E CA -0.888 55.556 56.400 0.074 0.000 0.767 30 E CB 1.921 31.644 29.700 0.037 0.000 1.220 30 E HN -0.053 8.307 8.360 -0.000 0.000 0.427 31 Y N 0.959 121.287 120.300 0.046 0.000 2.391 31 Y HA 0.318 4.868 4.550 -0.000 0.000 0.341 31 Y C -0.909 175.060 175.900 0.114 0.000 0.965 31 Y CA -0.613 57.538 58.100 0.085 0.000 1.067 31 Y CB 1.858 40.390 38.460 0.119 0.000 1.199 31 Y HN 0.422 8.702 8.280 -0.000 0.000 0.450 32 S N 7.309 122.696 115.700 -0.522 0.000 2.438 32 S HA 0.417 4.886 4.470 -0.000 0.000 0.316 32 S C -1.368 173.089 174.600 -0.239 0.000 1.084 32 S CA -0.469 57.588 58.200 -0.238 0.000 1.107 32 S CB -0.064 63.023 63.200 -0.189 0.000 0.981 32 S HN 0.559 8.869 8.310 -0.000 0.000 0.466 33 F N 5.925 125.839 119.950 -0.060 0.000 2.391 33 F HA 0.558 5.085 4.527 -0.000 0.000 0.359 33 F C 0.319 176.105 175.800 -0.024 0.000 1.122 33 F CA -0.110 57.914 58.000 0.040 0.000 1.120 33 F CB 0.619 39.668 39.000 0.083 0.000 1.142 33 F HN 0.707 9.007 8.300 -0.000 0.000 0.483 34 K N 3.287 123.411 120.400 -0.459 0.000 3.271 34 K HA 0.760 5.080 4.320 -0.000 0.000 0.309 34 K C -0.614 175.702 176.600 -0.474 0.000 0.985 34 K CA -0.161 55.909 56.287 -0.362 0.000 1.306 34 K CB 0.794 33.168 32.500 -0.209 0.000 3.443 34 K HN 0.391 8.641 8.250 -0.000 0.000 1.110 35 V N 0.230 119.970 119.914 -0.290 0.000 3.307 35 V HA -0.200 3.920 4.120 -0.000 0.000 0.473 35 V C -0.703 175.255 176.094 -0.225 0.000 0.703 35 V CA -0.001 62.163 62.300 -0.226 0.000 2.229 35 V CB -0.799 30.918 31.823 -0.177 0.000 2.296 35 V HN 0.731 8.921 8.190 -0.000 0.000 0.471 43 Q N 1.379 121.316 119.800 0.228 0.000 2.352 43 Q HA 0.388 4.728 4.340 -0.000 0.000 0.270 43 Q C -2.152 173.765 176.000 -0.139 0.000 1.006 43 Q CA -0.719 55.123 55.803 0.066 0.000 0.880 43 Q CB 2.604 31.374 28.738 0.054 0.000 1.392 43 Q HN 0.427 8.697 8.270 -0.000 0.000 0.401 44 L N 1.877 122.856 121.223 -0.407 0.000 2.289 44 L HA 0.690 5.030 4.340 -0.000 0.000 0.285 44 L C -0.859 175.793 176.870 -0.362 0.000 1.049 44 L CA 0.314 54.742 54.840 -0.687 0.000 0.804 44 L CB 1.836 43.121 42.059 -1.290 0.000 1.195 44 L HN 0.590 8.820 8.230 -0.000 0.000 0.428 45 S N 5.555 121.111 115.700 -0.241 0.000 2.594 45 S HA 0.557 5.027 4.470 -0.000 0.000 0.322 45 S C -0.616 173.934 174.600 -0.084 0.000 1.085 45 S CA -0.736 57.403 58.200 -0.102 0.000 1.116 45 S CB 0.049 63.236 63.200 -0.022 0.000 0.979 45 S HN 0.509 8.819 8.310 -0.000 0.000 0.465 46 L N 5.809 126.984 121.223 -0.080 0.000 2.367 46 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 46 L C 1.614 178.513 176.870 0.047 0.000 1.129 46 L CA -0.659 54.159 54.840 -0.037 0.000 0.839 46 L CB 0.494 42.491 42.059 -0.103 0.000 1.133 46 L HN 0.604 8.834 8.230 -0.000 0.000 0.453 47 R N 1.204 121.739 120.500 0.058 0.000 2.084 47 R HA 0.195 4.535 4.340 -0.000 0.000 0.209 47 R C 0.488 176.822 176.300 0.057 0.000 1.173 47 R CA 0.941 57.076 56.100 0.060 0.000 1.053 47 R CB 0.384 30.717 30.300 0.055 0.000 0.948 47 R HN 0.799 9.069 8.270 -0.000 0.000 0.460 48 T N -1.679 112.909 114.554 0.056 0.000 2.896 48 T HA 0.628 4.978 4.350 -0.000 0.000 0.297 48 T C -0.580 174.152 174.700 0.053 0.000 1.108 48 T CA -0.736 61.394 62.100 0.049 0.000 1.004 48 T CB 2.438 71.327 68.868 0.034 0.000 1.159 48 T HN -0.160 8.080 8.240 -0.000 0.000 0.499 49 V N 2.349 122.292 119.914 0.049 0.000 2.588 49 V HA 0.836 4.956 4.120 -0.000 0.000 0.304 49 V C -0.220 175.902 176.094 0.047 0.000 1.042 49 V CA -0.636 61.695 62.300 0.051 0.000 0.877 49 V CB 1.570 33.418 31.823 0.043 0.000 0.996 49 V HN 1.333 9.523 8.190 -0.000 0.000 0.425 50 S N 4.678 120.419 115.700 0.067 0.000 2.556 50 S HA 0.788 5.258 4.470 -0.000 0.000 0.271 50 S C -1.189 173.461 174.600 0.083 0.000 1.135 50 S CA -0.895 57.337 58.200 0.053 0.000 0.858 50 S CB 1.625 64.843 63.200 0.031 0.000 1.114 50 S HN 0.474 8.784 8.310 -0.000 0.000 0.468 51 L N 2.115 123.345 121.223 0.012 0.000 2.334 51 L HA 0.649 4.989 4.340 -0.000 0.000 0.277 51 L C 1.183 178.084 176.870 0.052 0.000 1.075 51 L CA -0.704 54.117 54.840 -0.032 0.000 0.804 51 L CB 1.015 42.977 42.059 -0.162 0.000 1.174 51 L HN 1.020 9.250 8.230 -0.000 0.000 0.438 52 G N 0.686 109.575 108.800 0.147 0.000 2.599 52 G HA2 0.368 4.327 3.960 -0.000 0.000 0.264 52 G HA3 0.368 4.327 3.960 -0.000 0.000 0.264 52 G C 0.864 175.793 174.900 0.048 0.000 1.200 52 G CA 0.141 45.334 45.100 0.156 0.000 0.896 52 G HN 0.834 9.124 8.290 -0.000 0.000 0.536 53 A N -0.033 122.800 122.820 0.022 0.000 1.972 53 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 53 A C 2.470 180.065 177.584 0.018 0.000 1.169 53 A CA 2.395 54.434 52.037 0.004 0.000 0.635 53 A CB -0.482 18.513 19.000 -0.009 0.000 0.810 53 A HN 1.229 9.379 8.150 -0.000 0.000 0.446 54 S N -0.717 115.004 115.700 0.035 0.000 2.575 54 S HA 0.541 5.011 4.470 -0.000 0.000 0.215 54 S C 0.852 175.481 174.600 0.049 0.000 0.966 54 S CA 0.273 58.496 58.200 0.039 0.000 0.911 54 S CB -0.580 62.645 63.200 0.042 0.000 0.780 54 S HN 0.838 9.148 8.310 -0.000 0.000 0.514 55 A N 2.175 125.022 122.820 0.045 0.000 2.498 55 A HA 0.286 4.606 4.320 -0.000 0.000 0.239 55 A C 0.443 178.091 177.584 0.107 0.000 1.068 55 A CA -0.318 51.761 52.037 0.071 0.000 0.766 55 A CB 0.017 18.982 19.000 -0.059 0.000 1.003 55 A HN 0.530 8.680 8.150 -0.000 0.000 0.497 56 K N 1.361 121.856 120.400 0.158 0.000 2.489 56 K HA -0.052 4.268 4.320 -0.000 0.000 0.278 56 K C -0.494 176.204 176.600 0.162 0.000 1.000 56 K CA -0.004 56.359 56.287 0.126 0.000 1.012 56 K CB 0.281 32.831 32.500 0.083 0.000 0.903 56 K HN 0.703 8.953 8.250 -0.000 0.000 0.485 57 D N 4.530 124.986 120.400 0.094 0.000 2.540 57 D HA -0.029 4.611 4.640 -0.000 0.000 0.237 57 D C -0.585 175.761 176.300 0.078 0.000 1.181 57 D CA 0.425 54.475 54.000 0.084 0.000 1.119 57 D CB -0.093 40.737 40.800 0.051 0.000 1.119 57 D HN 0.524 8.894 8.370 -0.000 0.000 0.498 58 E N 0.788 121.056 120.200 0.113 0.000 2.445 58 E HA 0.289 4.639 4.350 -0.000 0.000 0.279 58 E C -1.066 175.590 176.600 0.094 0.000 1.018 58 E CA -1.187 55.241 56.400 0.048 0.000 0.816 58 E CB 0.572 30.252 29.700 -0.033 0.000 1.356 58 E HN 0.076 8.436 8.360 -0.000 0.000 0.462 59 L N 1.976 123.215 121.223 0.026 0.000 2.455 59 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 59 L C -0.758 176.085 176.870 -0.046 0.000 1.174 59 L CA 0.477 55.347 54.840 0.051 0.000 0.869 59 L CB 0.095 42.162 42.059 0.013 0.000 1.130 59 L HN 0.468 8.698 8.230 -0.000 0.000 0.474 60 H N 4.505 123.584 119.070 0.013 0.000 2.469 60 H HA 0.486 5.042 4.556 -0.000 0.000 0.342 60 H C -1.019 174.317 175.328 0.013 0.000 1.115 60 H CA -0.897 55.158 56.048 0.011 0.000 1.204 60 H CB 1.866 31.636 29.762 0.012 0.000 1.492 60 H HN 0.386 8.666 8.280 -0.000 0.000 0.499 61 V N 4.244 124.214 119.914 0.092 0.000 2.409 61 V HA 0.163 4.283 4.120 -0.000 0.000 0.291 61 V C 0.032 176.162 176.094 0.060 0.000 1.020 61 V CA -0.759 61.580 62.300 0.065 0.000 0.848 61 V CB 1.828 33.672 31.823 0.034 0.000 0.990 61 V HN 0.443 8.633 8.190 -0.000 0.000 0.430 62 V N 5.551 125.498 119.914 0.056 0.000 2.398 62 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 62 V C 0.046 176.156 176.094 0.027 0.000 1.026 62 V CA -0.479 61.844 62.300 0.039 0.000 0.868 62 V CB 1.603 33.446 31.823 0.034 0.000 0.982 62 V HN 1.065 9.255 8.190 -0.000 0.000 0.443 63 E N 4.108 124.319 120.200 0.019 0.000 2.299 63 E HA 0.876 5.226 4.350 -0.000 0.000 0.265 63 E C -0.848 175.749 176.600 -0.005 0.000 0.911 63 E CA -1.072 55.335 56.400 0.011 0.000 0.789 63 E CB 2.411 32.122 29.700 0.018 0.000 1.246 63 E HN 0.662 9.022 8.360 -0.000 0.000 0.427 64 A N 1.739 124.546 122.820 -0.022 0.000 2.330 64 A HA 0.454 4.774 4.320 -0.000 0.000 0.327 64 A C -0.873 176.703 177.584 -0.013 0.000 1.155 64 A CA -0.680 51.331 52.037 -0.044 0.000 0.803 64 A CB 1.305 20.226 19.000 -0.131 0.000 1.208 64 A HN 0.735 8.885 8.150 -0.000 0.000 0.477 65 E N 1.898 122.097 120.200 -0.002 0.000 2.199 65 E HA 0.613 4.963 4.350 -0.000 0.000 0.265 65 E C -0.062 176.546 176.600 0.013 0.000 0.882 65 E CA -0.355 56.051 56.400 0.010 0.000 0.759 65 E CB 1.613 31.322 29.700 0.014 0.000 1.148 65 E HN 1.036 9.396 8.360 -0.000 0.000 0.412 66 G N 3.250 112.061 108.800 0.018 0.000 2.561 66 G HA2 0.279 4.239 3.960 -0.000 0.000 0.310 66 G HA3 0.279 4.239 3.960 -0.000 0.000 0.310 66 G C -0.937 173.980 174.900 0.028 0.000 1.292 66 G CA -0.704 44.409 45.100 0.023 0.000 0.811 66 G HN 0.538 8.828 8.290 -0.000 0.000 0.482 67 I N 0.517 121.106 120.570 0.031 0.000 2.365 67 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 67 I C -0.276 175.872 176.117 0.051 0.000 1.004 67 I CA -0.768 60.551 61.300 0.032 0.000 1.311 67 I CB 0.933 38.945 38.000 0.020 0.000 1.401 67 I HN 0.602 8.812 8.210 -0.000 0.000 0.491 68 N N 5.504 124.238 118.700 0.057 0.000 2.418 68 N HA 0.033 4.773 4.740 -0.000 0.000 0.283 68 N C 0.773 176.350 175.510 0.111 0.000 1.267 68 N CA -0.285 52.821 53.050 0.093 0.000 0.975 68 N CB 0.120 38.665 38.487 0.096 0.000 1.167 68 N HN 0.736 9.116 8.380 -0.000 0.000 0.581 69 Y N -0.341 119.972 120.300 0.021 0.000 2.207 69 Y HA -0.182 4.368 4.550 -0.000 0.000 0.287 69 Y C 1.327 177.234 175.900 0.013 0.000 1.156 69 Y CA 1.883 59.993 58.100 0.016 0.000 1.182 69 Y CB 0.066 38.535 38.460 0.015 0.000 0.979 69 Y HN 0.632 8.912 8.280 -0.000 0.000 0.521 70 E N 0.014 120.182 120.200 -0.054 0.000 2.478 70 E HA 0.072 4.422 4.350 -0.000 0.000 0.198 70 E C 1.623 178.158 176.600 -0.108 0.000 1.046 70 E CA 0.897 57.220 56.400 -0.128 0.000 0.870 70 E CB -0.360 29.336 29.700 -0.007 0.000 0.818 70 E HN 0.604 8.964 8.360 -0.000 0.000 0.527 71 G N 1.266 110.022 108.800 -0.073 0.000 2.148 71 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.254 71 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.254 71 G C 0.231 175.121 174.900 -0.017 0.000 0.981 71 G CA 0.536 45.609 45.100 -0.044 0.000 0.670 71 G HN 0.315 8.605 8.290 -0.000 0.000 0.528 72 K N 0.840 121.239 120.400 -0.001 0.000 2.174 72 K HA 0.521 4.840 4.320 -0.000 0.000 0.275 72 K C 0.318 176.928 176.600 0.016 0.000 1.015 72 K CA -0.207 56.085 56.287 0.008 0.000 0.933 72 K CB 0.485 32.994 32.500 0.015 0.000 1.025 72 K HN 0.010 8.260 8.250 -0.000 0.000 0.463 73 T N 5.421 119.982 114.554 0.012 0.000 2.799 73 T HA 0.248 4.598 4.350 -0.000 0.000 0.296 73 T C 0.135 174.847 174.700 0.020 0.000 0.947 73 T CA -0.242 61.867 62.100 0.015 0.000 1.141 73 T CB -0.326 68.548 68.868 0.010 0.000 0.891 73 T HN 0.553 8.793 8.240 -0.000 0.000 0.533 74 I N -0.221 120.365 120.570 0.026 0.000 2.892 74 I HA 0.693 4.863 4.170 -0.000 0.000 0.306 74 I C -0.806 175.327 176.117 0.027 0.000 1.078 74 I CA -1.413 59.904 61.300 0.029 0.000 1.032 74 I CB 2.280 40.303 38.000 0.039 0.000 1.229 74 I HN 0.239 8.449 8.210 -0.000 0.000 0.435 75 K N 5.310 125.726 120.400 0.026 0.000 2.274 75 K HA 0.652 4.971 4.320 -0.000 0.000 0.262 75 K C -0.939 175.680 176.600 0.032 0.000 0.961 75 K CA -0.603 55.698 56.287 0.024 0.000 0.833 75 K CB 2.550 35.062 32.500 0.020 0.000 1.102 75 K HN 0.722 8.972 8.250 -0.000 0.000 0.436 76 I N -1.178 119.413 120.570 0.034 0.000 2.569 76 I HA 0.620 4.790 4.170 -0.000 0.000 0.296 76 I C -0.570 175.574 176.117 0.046 0.000 1.028 76 I CA -1.058 60.272 61.300 0.051 0.000 1.082 76 I CB 2.106 40.155 38.000 0.082 0.000 1.264 76 I HN 0.515 8.725 8.210 -0.000 0.000 0.429 77 A N 6.291 129.144 122.820 0.054 0.000 2.302 77 A HA 0.517 4.837 4.320 -0.000 0.000 0.295 77 A C 0.660 178.287 177.584 0.072 0.000 1.235 77 A CA -0.559 51.509 52.037 0.051 0.000 0.876 77 A CB 0.424 19.451 19.000 0.046 0.000 1.133 77 A HN 0.947 9.097 8.150 -0.000 0.000 0.533 78 L N 1.754 123.013 121.223 0.059 0.000 2.102 78 L HA 0.283 4.623 4.340 -0.000 0.000 0.202 78 L C 1.190 178.113 176.870 0.088 0.000 1.076 78 L CA 1.250 56.141 54.840 0.084 0.000 0.761 78 L CB -0.162 41.907 42.059 0.016 0.000 0.921 78 L HN 0.784 9.014 8.230 -0.000 0.000 0.444 79 A N -1.313 121.545 122.820 0.064 0.000 2.589 79 A HA 0.639 4.959 4.320 -0.000 0.000 0.296 79 A C -1.018 176.601 177.584 0.059 0.000 1.062 79 A CA -0.321 51.753 52.037 0.062 0.000 0.686 79 A CB 1.565 20.601 19.000 0.059 0.000 1.282 79 A HN -0.104 8.046 8.150 -0.000 0.000 0.404 80 S N 0.956 116.690 115.700 0.057 0.000 2.530 80 S HA 0.711 5.181 4.470 -0.000 0.000 0.322 80 S C -0.693 173.946 174.600 0.065 0.000 1.085 80 S CA -0.335 57.903 58.200 0.062 0.000 1.096 80 S CB 0.293 63.522 63.200 0.050 0.000 0.988 80 S HN 0.511 8.821 8.310 -0.000 0.000 0.466 81 L N 2.953 124.229 121.223 0.088 0.000 2.354 81 L HA 0.676 5.016 4.340 -0.000 0.000 0.264 81 L C -0.402 176.532 176.870 0.107 0.000 1.008 81 L CA -0.822 54.061 54.840 0.070 0.000 0.819 81 L CB 2.243 44.322 42.059 0.034 0.000 1.339 81 L HN 0.421 8.651 8.230 -0.000 0.000 0.420 82 K N 1.944 122.389 120.400 0.074 0.000 2.513 82 K HA 0.386 4.706 4.320 -0.000 0.000 0.251 82 K C -2.255 174.373 176.600 0.046 0.000 0.939 82 K CA -1.487 54.856 56.287 0.092 0.000 0.793 82 K CB 2.825 35.370 32.500 0.075 0.000 1.241 82 K HN 0.050 8.300 8.250 -0.000 0.000 0.431 83 P HA -0.201 4.219 4.420 -0.000 0.000 0.216 83 P C 0.662 177.973 177.300 0.018 0.000 1.153 83 P CA 1.343 64.452 63.100 0.015 0.000 0.858 83 P CB 0.223 31.934 31.700 0.020 0.000 0.789 84 S N -2.800 112.916 115.700 0.026 0.000 2.593 84 S HA 0.112 4.582 4.470 -0.000 0.000 0.217 84 S C 1.342 175.953 174.600 0.018 0.000 0.966 84 S CA 0.126 58.337 58.200 0.020 0.000 0.914 84 S CB -0.661 62.552 63.200 0.021 0.000 0.776 84 S HN -0.046 8.264 8.310 -0.000 0.000 0.523 85 V N -0.025 119.902 119.914 0.021 0.000 3.102 85 V HA 0.394 4.514 4.120 -0.000 0.000 0.225 85 V C 0.408 176.512 176.094 0.017 0.000 1.301 85 V CA 0.200 62.512 62.300 0.020 0.000 1.308 85 V CB 0.277 32.115 31.823 0.025 0.000 1.129 85 V HN 0.529 8.719 8.190 -0.000 0.000 0.502 86 Q N 0.689 120.500 119.800 0.020 0.000 3.345 86 Q HA 0.232 4.572 4.340 -0.000 0.000 0.204 86 Q C -2.501 173.507 176.000 0.013 0.000 0.847 86 Q CA -1.057 54.756 55.803 0.017 0.000 0.780 86 Q CB 2.360 31.111 28.738 0.021 0.000 1.426 86 Q HN 0.264 8.534 8.270 -0.000 0.000 0.460 87 P HA 0.047 4.467 4.420 -0.000 0.000 0.236 87 P C -0.163 177.135 177.300 -0.004 0.000 1.177 87 P CA 0.455 63.550 63.100 -0.007 0.000 0.773 87 P CB 0.565 32.258 31.700 -0.012 0.000 0.878 88 T N -0.255 114.302 114.554 0.004 0.000 2.900 88 T HA 0.455 4.805 4.350 -0.000 0.000 0.295 88 T C -0.869 173.842 174.700 0.018 0.000 1.044 88 T CA -0.447 61.659 62.100 0.010 0.000 0.995 88 T CB 2.449 71.320 68.868 0.005 0.000 1.072 88 T HN -0.389 7.851 8.240 -0.000 0.000 0.473 89 V N 2.082 122.012 119.914 0.027 0.000 2.588 89 V HA 0.610 4.730 4.120 -0.000 0.000 0.304 89 V C -0.069 176.047 176.094 0.037 0.000 1.042 89 V CA -0.758 61.562 62.300 0.033 0.000 0.877 89 V CB 2.039 33.888 31.823 0.042 0.000 0.996 89 V HN 0.919 9.109 8.190 -0.000 0.000 0.425 90 S N 4.540 120.260 115.700 0.034 0.000 2.438 90 S HA 0.476 4.946 4.470 -0.000 0.000 0.293 90 S C 0.759 175.389 174.600 0.051 0.000 1.141 90 S CA -0.595 57.628 58.200 0.038 0.000 1.080 90 S CB 0.568 63.784 63.200 0.026 0.000 0.978 90 S HN 0.612 8.922 8.310 -0.000 0.000 0.479 91 L N 4.529 125.795 121.223 0.072 0.000 2.509 91 L HA 0.278 4.618 4.340 -0.000 0.000 0.222 91 L C 1.949 178.869 176.870 0.083 0.000 1.123 91 L CA 0.412 55.317 54.840 0.108 0.000 0.856 91 L CB -0.598 41.570 42.059 0.181 0.000 0.985 91 L HN 0.983 9.213 8.230 -0.000 0.000 0.456 92 G N 0.165 108.999 108.800 0.057 0.000 2.148 92 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.254 92 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.254 92 G C 0.742 175.667 174.900 0.041 0.000 0.981 92 G CA 0.152 45.272 45.100 0.034 0.000 0.670 92 G HN 0.790 9.080 8.290 -0.000 0.000 0.528 93 G N -0.984 107.858 108.800 0.069 0.000 2.638 93 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.269 93 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.269 93 G C -0.010 174.963 174.900 0.122 0.000 1.141 93 G CA 0.206 45.349 45.100 0.070 0.000 1.081 93 G HN 1.670 9.960 8.290 -0.000 0.000 0.527 94 F N 1.477 121.404 119.950 -0.037 0.000 2.439 94 F HA 0.397 4.924 4.527 -0.000 0.000 0.356 94 F C 0.800 176.559 175.800 -0.069 0.000 1.161 94 F CA -0.837 57.138 58.000 -0.043 0.000 1.151 94 F CB 0.347 39.325 39.000 -0.037 0.000 1.222 94 F HN 0.335 8.635 8.300 -0.000 0.000 0.558 95 E N 6.373 126.755 120.200 0.304 0.000 2.316 95 E HA 0.308 4.658 4.350 -0.000 0.000 0.275 95 E C -0.545 176.143 176.600 0.147 0.000 1.029 95 E CA -0.018 56.459 56.400 0.129 0.000 0.871 95 E CB 1.416 31.162 29.700 0.078 0.000 1.022 95 E HN 0.574 8.934 8.360 -0.000 0.000 0.418 96 I N 2.081 122.635 120.570 -0.028 0.000 2.608 96 I HA 0.203 4.373 4.170 -0.000 0.000 0.295 96 I C -0.190 175.910 176.117 -0.029 0.000 1.049 96 I CA -0.812 60.461 61.300 -0.044 0.000 1.063 96 I CB 2.361 40.239 38.000 -0.204 0.000 1.248 96 I HN 0.368 8.578 8.210 -0.000 0.000 0.424 97 T N 6.215 120.790 114.554 0.035 0.000 2.817 97 T HA 0.286 4.636 4.350 -0.000 0.000 0.293 97 T C -2.365 172.399 174.700 0.107 0.000 0.964 97 T CA -1.037 61.107 62.100 0.075 0.000 1.085 97 T CB 0.690 69.601 68.868 0.071 0.000 0.921 97 T HN 0.347 8.587 8.240 -0.000 0.000 0.502 98 P HA 0.272 4.692 4.420 -0.000 0.000 0.271 98 P C -2.608 174.732 177.300 0.066 0.000 1.216 98 P CA -1.250 61.965 63.100 0.190 0.000 0.776 98 P CB -0.251 31.520 31.700 0.117 0.000 0.881 99 P HA 0.420 4.840 4.420 -0.000 0.000 0.287 99 P C -1.225 176.127 177.300 0.087 0.000 1.270 99 P CA -0.686 62.454 63.100 0.066 0.000 0.844 99 P CB 1.560 33.264 31.700 0.007 0.000 1.068 100 V N 2.918 122.912 119.914 0.133 0.000 2.932 100 V HA 0.484 4.604 4.120 -0.000 0.000 0.307 100 V C -1.157 174.999 176.094 0.104 0.000 1.147 100 V CA -0.910 61.440 62.300 0.084 0.000 0.951 100 V CB 1.952 33.793 31.823 0.029 0.000 1.031 100 V HN 0.388 8.578 8.190 -0.000 0.000 0.426 101 I N 6.548 127.156 120.570 0.063 0.000 2.377 101 I HA 0.449 4.619 4.170 -0.000 0.000 0.293 101 I C -0.584 175.576 176.117 0.072 0.000 0.987 101 I CA -0.614 60.731 61.300 0.074 0.000 1.185 101 I CB 1.713 39.736 38.000 0.039 0.000 1.341 101 I HN 0.398 8.608 8.210 -0.000 0.000 0.455 102 L N 6.910 128.209 121.223 0.128 0.000 2.295 102 L HA 0.617 4.957 4.340 -0.000 0.000 0.285 102 L C -0.137 176.788 176.870 0.091 0.000 1.035 102 L CA -0.613 54.285 54.840 0.095 0.000 0.806 102 L CB 1.454 43.593 42.059 0.134 0.000 1.214 102 L HN 0.634 8.864 8.230 -0.000 0.000 0.426 103 R N 3.189 123.720 120.500 0.052 0.000 2.651 103 R HA 0.507 4.847 4.340 -0.000 0.000 0.278 103 R C -1.651 174.669 176.300 0.033 0.000 1.010 103 R CA -0.923 55.203 56.100 0.043 0.000 0.896 103 R CB 1.656 31.977 30.300 0.034 0.000 1.211 103 R HN 0.455 8.725 8.270 -0.000 0.000 0.456 104 L N 4.199 125.440 121.223 0.030 0.000 2.363 104 L HA 0.256 4.596 4.340 -0.000 0.000 0.286 104 L C 0.918 177.802 176.870 0.022 0.000 1.106 104 L CA 0.524 55.383 54.840 0.032 0.000 0.859 104 L CB 0.676 42.755 42.059 0.032 0.000 1.223 104 L HN 0.954 9.184 8.230 -0.000 0.000 0.446 105 K N 2.333 122.745 120.400 0.021 0.000 2.137 105 K HA 0.085 4.405 4.320 -0.000 0.000 0.202 105 K C 0.123 176.720 176.600 -0.005 0.000 1.052 105 K CA 0.970 57.263 56.287 0.010 0.000 0.961 105 K CB 0.263 32.771 32.500 0.013 0.000 0.741 105 K HN 0.783 9.033 8.250 -0.000 0.000 0.452 106 S N -1.609 114.082 115.700 -0.015 0.000 2.596 106 S HA 0.679 5.149 4.470 -0.000 0.000 0.270 106 S C -0.471 174.046 174.600 -0.139 0.000 1.155 106 S CA -0.436 57.728 58.200 -0.060 0.000 0.827 106 S CB 1.764 64.928 63.200 -0.061 0.000 1.130 106 S HN 0.517 8.827 8.310 -0.000 0.000 0.467 107 G N 0.733 109.380 108.800 -0.254 0.000 2.629 107 G HA2 0.138 4.098 3.960 -0.000 0.000 0.686 107 G HA3 0.138 4.098 3.960 -0.000 0.000 0.686 107 G C 0.520 175.244 174.900 -0.292 0.000 1.232 107 G CA 0.354 45.079 45.100 -0.624 0.000 0.803 107 G HN 2.045 10.335 8.290 -0.000 0.000 0.638 108 S N 0.510 116.104 115.700 -0.177 0.000 2.382 108 S HA 0.344 4.814 4.470 -0.000 0.000 0.228 108 S C 2.370 177.060 174.600 0.149 0.000 1.027 108 S CA 1.639 59.869 58.200 0.050 0.000 0.991 108 S CB -0.615 62.637 63.200 0.087 0.000 0.823 108 S HN 2.921 11.231 8.310 -0.000 0.000 0.469 109 G N 1.822 110.850 108.800 0.379 0.000 2.752 109 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.234 109 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.234 109 G C -2.923 172.030 174.900 0.088 0.000 1.367 109 G CA -0.383 44.821 45.100 0.173 0.000 0.879 109 G HN 0.589 8.879 8.290 -0.000 0.000 0.563 110 P HA 0.572 4.992 4.420 -0.000 0.000 0.276 110 P C -0.467 176.735 177.300 -0.163 0.000 1.244 110 P CA -0.328 62.709 63.100 -0.105 0.000 0.801 110 P CB 1.566 33.191 31.700 -0.124 0.000 1.006 111 V N 1.931 121.659 119.914 -0.311 0.000 2.789 111 V HA 0.385 4.505 4.120 -0.000 0.000 0.311 111 V C -0.737 175.090 176.094 -0.444 0.000 1.073 111 V CA -0.482 61.694 62.300 -0.206 0.000 0.921 111 V CB 1.658 33.425 31.823 -0.094 0.000 1.009 111 V HN 0.422 8.612 8.190 -0.000 0.000 0.426 112 Y N 1.831 122.099 120.300 -0.053 0.000 2.509 112 Y HA 0.780 5.330 4.550 -0.000 0.000 0.341 112 Y C -0.092 175.776 175.900 -0.054 0.000 1.038 112 Y CA -0.985 57.075 58.100 -0.065 0.000 1.089 112 Y CB 2.210 40.627 38.460 -0.071 0.000 1.241 112 Y HN 0.336 8.616 8.280 -0.000 0.000 0.468 113 V N 1.944 121.889 119.914 0.052 0.000 2.588 113 V HA 0.621 4.741 4.120 -0.000 0.000 0.304 113 V C -0.621 175.493 176.094 0.034 0.000 1.042 113 V CA -0.874 61.457 62.300 0.051 0.000 0.877 113 V CB 1.695 33.557 31.823 0.065 0.000 0.996 113 V HN 0.829 9.019 8.190 -0.000 0.000 0.425 114 S N 2.771 118.517 115.700 0.076 0.000 2.600 114 S HA 1.033 5.503 4.470 -0.000 0.000 0.300 114 S C -0.143 174.562 174.600 0.176 0.000 1.087 114 S CA 0.105 58.355 58.200 0.084 0.000 0.965 114 S CB 2.357 65.582 63.200 0.041 0.000 1.089 114 S HN 1.652 9.962 8.310 -0.000 0.000 0.496 115 G N 0.791 109.731 108.800 0.234 0.000 2.356 115 G HA2 0.465 4.425 3.960 -0.000 0.000 0.281 115 G HA3 0.465 4.425 3.960 -0.000 0.000 0.281 115 G C -2.280 172.748 174.900 0.213 0.000 1.246 115 G CA -0.802 44.413 45.100 0.193 0.000 0.889 115 G HN 0.792 9.082 8.290 -0.000 0.000 0.486 116 Q N -0.431 119.448 119.800 0.132 0.000 2.394 116 Q HA 0.511 4.851 4.340 -0.000 0.000 0.273 116 Q C -1.441 174.645 176.000 0.143 0.000 1.089 116 Q CA -1.003 54.897 55.803 0.162 0.000 0.812 116 Q CB 2.836 31.631 28.738 0.096 0.000 1.353 116 Q HN 0.560 8.830 8.270 -0.000 0.000 0.438 117 H N 2.573 121.753 119.070 0.184 0.000 2.551 117 H HA 0.423 4.979 4.556 -0.000 0.000 0.321 117 H C -1.559 173.907 175.328 0.230 0.000 1.028 117 H CA -0.568 55.601 56.048 0.202 0.000 1.215 117 H CB 0.400 30.375 29.762 0.355 0.000 1.414 117 H HN 0.534 8.814 8.280 -0.000 0.000 0.480 118 L N 5.784 127.256 121.223 0.415 0.000 2.307 118 L HA 0.442 4.782 4.340 -0.000 0.000 0.284 118 L C -0.468 176.556 176.870 0.257 0.000 1.023 118 L CA -1.061 53.927 54.840 0.246 0.000 0.810 118 L CB 1.781 43.908 42.059 0.114 0.000 1.231 118 L HN 0.301 8.531 8.230 -0.000 0.000 0.423 119 V N 1.791 121.792 119.914 0.144 0.000 2.656 119 V HA 0.772 4.892 4.120 -0.000 0.000 0.307 119 V C -0.206 175.915 176.094 0.045 0.000 1.051 119 V CA -0.638 61.680 62.300 0.029 0.000 0.893 119 V CB 1.745 33.549 31.823 -0.032 0.000 0.999 119 V HN 0.830 9.020 8.190 -0.000 0.000 0.426 120 A N 3.692 126.551 122.820 0.065 0.000 2.522 120 A HA 0.952 5.272 4.320 -0.000 0.000 0.285 120 A C -0.109 177.523 177.584 0.080 0.000 1.198 120 A CA 0.186 52.263 52.037 0.066 0.000 0.742 120 A CB 0.776 19.819 19.000 0.071 0.000 1.176 120 A HN 2.654 10.804 8.150 -0.000 0.000 0.444 121 L N 0.000 121.263 121.223 0.066 0.000 2.949 121 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 121 L CA 0.000 54.879 54.840 0.066 0.000 0.813 121 L CB 0.000 42.092 42.059 0.056 0.000 0.961 121 L HN 0.000 8.230 8.230 -0.000 0.000 0.502