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 1ltb_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 P HA 0.334 4.754 4.420 -0.000 0.000 0.269 2 P C 0.147 177.454 177.300 0.011 0.000 1.211 2 P CA 0.032 63.140 63.100 0.014 0.000 0.781 2 P CB 0.383 32.097 31.700 0.023 0.000 0.877 3 Q N -0.831 118.973 119.800 0.006 0.000 2.245 3 Q HA 0.118 4.458 4.340 -0.001 0.000 0.236 3 Q C 0.259 176.259 176.000 0.001 0.000 0.842 3 Q CA 0.313 56.118 55.803 0.003 0.000 0.945 3 Q CB 0.724 29.462 28.738 0.001 0.000 1.122 3 Q HN 0.719 8.989 8.270 -0.000 0.000 0.506 4 T N -3.518 111.036 114.554 -0.000 0.000 2.883 4 T HA 0.388 4.738 4.350 -0.001 0.000 0.296 4 T C 0.619 175.316 174.700 -0.005 0.000 1.117 4 T CA -0.807 61.290 62.100 -0.005 0.000 1.006 4 T CB 1.365 70.228 68.868 -0.009 0.000 1.191 4 T HN 0.073 8.313 8.240 -0.000 0.000 0.508 5 I N 0.954 121.516 120.570 -0.013 0.000 2.286 5 I HA -0.140 4.029 4.170 -0.001 0.000 0.248 5 I C 2.193 178.299 176.117 -0.018 0.000 1.115 5 I CA 1.777 63.065 61.300 -0.020 0.000 1.392 5 I CB -0.229 37.750 38.000 -0.036 0.000 1.065 5 I HN 0.906 9.116 8.210 -0.000 0.000 0.418 6 T N 0.029 114.572 114.554 -0.018 0.000 2.788 6 T HA -0.178 4.171 4.350 -0.001 0.000 0.268 6 T C 1.624 176.321 174.700 -0.005 0.000 1.044 6 T CA 1.534 63.623 62.100 -0.017 0.000 1.139 6 T CB -0.330 68.525 68.868 -0.021 0.000 0.867 6 T HN 0.490 8.730 8.240 -0.000 0.000 0.454 7 E N 0.648 120.847 120.200 -0.001 0.000 2.107 7 E HA 0.060 4.410 4.350 -0.001 0.000 0.191 7 E C 2.141 178.751 176.600 0.018 0.000 0.982 7 E CA 0.489 56.891 56.400 0.003 0.000 0.809 7 E CB -0.189 29.512 29.700 0.001 0.000 0.756 7 E HN 0.354 8.714 8.360 -0.000 0.000 0.459 8 L N 0.366 121.608 121.223 0.032 0.000 2.109 8 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 8 L C 2.429 179.384 176.870 0.143 0.000 1.086 8 L CA 0.829 55.718 54.840 0.080 0.000 0.760 8 L CB -0.137 41.964 42.059 0.069 0.000 0.910 8 L HN 0.265 8.495 8.230 -0.000 0.000 0.437 9 c N -0.071 118.575 118.600 0.078 0.000 2.419 9 c HA -0.104 4.466 4.570 -0.001 0.000 0.281 9 c C 2.862 177.032 174.090 0.134 0.000 1.336 9 c CA 1.251 57.632 56.329 0.086 0.000 1.770 9 c CB -0.962 41.541 42.510 -0.012 0.000 1.929 9 c HN 0.745 8.975 8.230 -0.000 0.000 0.509 10 S N -0.106 115.631 115.700 0.061 0.000 2.603 10 S HA 0.036 4.506 4.470 -0.001 0.000 0.220 10 S C 1.054 175.637 174.600 -0.029 0.000 0.967 10 S CA 0.341 58.556 58.200 0.025 0.000 0.920 10 S CB -0.502 62.700 63.200 0.003 0.000 0.773 10 S HN 0.748 9.058 8.310 -0.000 0.000 0.529 11 E N 0.093 120.225 120.200 -0.114 0.000 2.435 11 E HA 0.100 4.449 4.350 -0.001 0.000 0.195 11 E C -0.638 175.665 176.600 -0.494 0.000 1.029 11 E CA 0.318 56.524 56.400 -0.323 0.000 0.865 11 E CB 0.070 29.489 29.700 -0.469 0.000 0.833 11 E HN 0.617 8.977 8.360 -0.000 0.000 0.510 12 Y N 0.476 120.808 120.300 0.054 0.000 2.453 12 Y HA 0.375 4.925 4.550 -0.001 0.000 0.326 12 Y C 0.610 176.571 175.900 0.102 0.000 1.186 12 Y CA -1.064 57.100 58.100 0.108 0.000 1.200 12 Y CB 0.929 39.486 38.460 0.162 0.000 1.247 12 Y HN -0.297 7.983 8.280 -0.000 0.000 0.482 13 R N 0.532 121.196 120.500 0.273 0.000 2.500 13 R HA 0.238 4.577 4.340 -0.001 0.000 0.275 13 R C -0.218 176.244 176.300 0.270 0.000 1.051 13 R CA -0.560 55.659 56.100 0.198 0.000 1.088 13 R CB 0.214 30.601 30.300 0.146 0.000 1.063 13 R HN 0.853 9.123 8.270 -0.000 0.000 0.511 14 N N -0.730 118.091 118.700 0.202 0.000 2.747 14 N HA -0.198 4.541 4.740 -0.001 0.000 0.249 14 N C -0.724 174.939 175.510 0.254 0.000 1.107 14 N CA 1.111 54.296 53.050 0.225 0.000 0.707 14 N CB -0.790 37.846 38.487 0.248 0.000 1.054 14 N HN 0.771 9.151 8.380 -0.000 0.000 0.555 15 T N -2.888 111.755 114.554 0.149 0.000 2.937 15 T HA 0.652 5.002 4.350 -0.001 0.000 0.283 15 T C -0.276 174.447 174.700 0.037 0.000 1.012 15 T CA -0.674 61.430 62.100 0.008 0.000 0.997 15 T CB 2.848 71.669 68.868 -0.080 0.000 1.136 15 T HN 0.224 8.464 8.240 -0.000 0.000 0.551 16 Q N -0.303 119.508 119.800 0.018 0.000 2.545 16 Q HA 0.411 4.750 4.340 -0.001 0.000 0.273 16 Q C -2.039 173.987 176.000 0.044 0.000 0.975 16 Q CA -0.843 54.986 55.803 0.044 0.000 0.876 16 Q CB 1.940 30.747 28.738 0.116 0.000 1.472 16 Q HN 0.681 8.951 8.270 -0.000 0.000 0.389 17 I N 3.743 124.302 120.570 -0.018 0.000 2.304 17 I HA 0.244 4.413 4.170 -0.001 0.000 0.291 17 I C -0.830 175.247 176.117 -0.066 0.000 1.018 17 I CA -0.256 61.032 61.300 -0.020 0.000 1.260 17 I CB 0.232 38.200 38.000 -0.053 0.000 1.390 17 I HN 0.629 8.839 8.210 -0.000 0.000 0.475 18 Y N 4.447 124.695 120.300 -0.086 0.000 2.313 18 Y HA 0.205 4.754 4.550 -0.001 0.000 0.332 18 Y C 1.043 176.875 175.900 -0.114 0.000 1.071 18 Y CA -0.064 57.993 58.100 -0.070 0.000 1.169 18 Y CB 1.215 39.638 38.460 -0.062 0.000 1.192 18 Y HN 0.421 8.701 8.280 -0.000 0.000 0.487 19 T N 5.137 119.683 114.554 -0.014 0.000 2.845 19 T HA 0.279 4.628 4.350 -0.001 0.000 0.288 19 T C 0.837 175.498 174.700 -0.065 0.000 0.980 19 T CA -0.340 61.733 62.100 -0.046 0.000 1.071 19 T CB 0.901 69.738 68.868 -0.051 0.000 0.941 19 T HN 0.454 8.694 8.240 -0.000 0.000 0.487 20 I N 2.001 122.489 120.570 -0.137 0.000 3.345 20 I HA 0.174 4.343 4.170 -0.001 0.000 0.258 20 I C 1.210 177.239 176.117 -0.146 0.000 1.134 20 I CA 0.374 61.530 61.300 -0.241 0.000 1.457 20 I CB -1.238 36.440 38.000 -0.537 0.000 1.425 20 I HN 0.723 8.933 8.210 -0.000 0.000 0.461 21 N N 2.724 121.361 118.700 -0.105 0.000 2.705 21 N HA -0.229 4.510 4.740 -0.001 0.000 0.255 21 N C -0.702 174.797 175.510 -0.018 0.000 1.008 21 N CA 0.858 53.880 53.050 -0.046 0.000 0.742 21 N CB -0.783 37.684 38.487 -0.033 0.000 0.906 21 N HN 0.548 8.928 8.380 -0.000 0.000 0.541 22 D N -1.007 119.391 120.400 -0.003 0.000 2.639 22 D HA 0.381 5.021 4.640 -0.001 0.000 0.271 22 D C -1.015 175.398 176.300 0.188 0.000 1.254 22 D CA -0.553 53.494 54.000 0.078 0.000 0.810 22 D CB 0.835 41.683 40.800 0.080 0.000 1.351 22 D HN 0.386 8.756 8.370 -0.000 0.000 0.427 23 K N 0.688 121.216 120.400 0.214 0.000 2.106 23 K HA 0.627 4.946 4.320 -0.001 0.000 0.246 23 K C -0.038 176.738 176.600 0.292 0.000 0.987 23 K CA -0.809 55.611 56.287 0.222 0.000 0.904 23 K CB 1.204 33.756 32.500 0.088 0.000 1.071 23 K HN 0.338 8.588 8.250 -0.000 0.000 0.453 24 I N 2.942 123.617 120.570 0.175 0.000 2.598 24 I HA -0.109 4.061 4.170 -0.001 0.000 0.284 24 I C 1.194 177.393 176.117 0.138 0.000 1.140 24 I CA -0.234 61.061 61.300 -0.010 0.000 1.420 24 I CB 0.541 38.596 38.000 0.091 0.000 1.387 24 I HN 0.661 8.871 8.210 -0.000 0.000 0.553 25 L N 6.326 127.575 121.223 0.043 0.000 2.044 25 L HA 0.005 4.344 4.340 -0.001 0.000 0.205 25 L C 1.005 177.992 176.870 0.196 0.000 1.075 25 L CA 1.439 56.349 54.840 0.117 0.000 0.747 25 L CB -0.024 42.075 42.059 0.067 0.000 0.903 25 L HN 0.788 9.018 8.230 -0.000 0.000 0.435 26 S N -2.524 113.202 115.700 0.045 0.000 2.564 26 S HA 0.427 4.896 4.470 -0.001 0.000 0.274 26 S C -1.255 173.174 174.600 -0.285 0.000 1.124 26 S CA -0.646 57.502 58.200 -0.086 0.000 0.869 26 S CB 1.290 64.447 63.200 -0.072 0.000 1.105 26 S HN 0.146 8.456 8.310 -0.000 0.000 0.472 27 Y N 1.377 121.253 120.300 -0.706 0.000 2.328 27 Y HA 0.626 5.175 4.550 -0.001 0.000 0.336 27 Y C -0.814 174.885 175.900 -0.335 0.000 0.960 27 Y CA -0.165 57.590 58.100 -0.575 0.000 1.134 27 Y CB 1.753 39.668 38.460 -0.910 0.000 1.166 27 Y HN 0.841 9.121 8.280 -0.000 0.000 0.464 28 T N 6.554 120.749 114.554 -0.597 0.000 2.807 28 T HA 0.316 4.665 4.350 -0.001 0.000 0.279 28 T C -1.259 173.050 174.700 -0.652 0.000 0.993 28 T CA -0.757 61.054 62.100 -0.482 0.000 0.970 28 T CB 1.287 69.991 68.868 -0.274 0.000 0.950 28 T HN 0.704 8.944 8.240 -0.000 0.000 0.441 29 E N 1.651 121.531 120.200 -0.533 0.000 2.248 29 E HA 0.565 4.914 4.350 -0.001 0.000 0.267 29 E C -1.310 175.171 176.600 -0.199 0.000 0.877 29 E CA -0.614 55.541 56.400 -0.409 0.000 0.759 29 E CB 1.454 30.939 29.700 -0.358 0.000 1.182 29 E HN 0.523 8.883 8.360 -0.000 0.000 0.418 30 S N 4.047 119.665 115.700 -0.137 0.000 2.532 30 S HA 0.350 4.820 4.470 -0.001 0.000 0.299 30 S C 0.103 174.669 174.600 -0.057 0.000 1.105 30 S CA -0.687 57.461 58.200 -0.087 0.000 1.018 30 S CB 0.884 64.036 63.200 -0.080 0.000 1.021 30 S HN 0.671 8.981 8.310 -0.000 0.000 0.483 31 M N 3.752 123.327 119.600 -0.041 0.000 2.404 31 M HA 0.588 5.068 4.480 -0.001 0.000 0.271 31 M C 0.448 176.734 176.300 -0.023 0.000 1.128 31 M CA -0.545 54.739 55.300 -0.027 0.000 0.982 31 M CB 0.208 32.797 32.600 -0.018 0.000 1.445 31 M HN 0.496 8.786 8.290 -0.000 0.000 0.495 32 A N 2.030 124.834 122.820 -0.028 0.000 2.545 32 A HA 0.505 4.824 4.320 -0.001 0.000 0.253 32 A C 0.945 178.517 177.584 -0.019 0.000 1.074 32 A CA 0.233 52.256 52.037 -0.023 0.000 0.760 32 A CB -0.584 18.400 19.000 -0.026 0.000 1.005 32 A HN 0.660 8.810 8.150 -0.000 0.000 0.506 33 G N 1.571 110.362 108.800 -0.015 0.000 2.321 33 G HA2 0.307 4.266 3.960 -0.001 0.000 0.237 33 G HA3 0.307 4.266 3.960 -0.001 0.000 0.237 33 G C 0.654 175.547 174.900 -0.013 0.000 1.282 33 G CA 0.442 45.535 45.100 -0.012 0.000 0.886 33 G HN 1.056 9.346 8.290 -0.000 0.000 0.528 34 K N -0.372 120.021 120.400 -0.011 0.000 3.547 34 K HA -0.164 4.156 4.320 -0.001 0.000 0.309 34 K C 0.780 177.373 176.600 -0.012 0.000 1.324 34 K CA 1.417 57.698 56.287 -0.010 0.000 0.988 34 K CB -0.482 32.012 32.500 -0.010 0.000 1.261 34 K HN 0.422 8.672 8.250 -0.000 0.000 0.444 35 R N 1.177 121.667 120.500 -0.017 0.000 2.772 35 R HA 0.133 4.473 4.340 -0.001 0.000 0.358 35 R C -1.122 175.162 176.300 -0.027 0.000 1.143 35 R CA -0.198 55.889 56.100 -0.022 0.000 1.153 35 R CB 0.617 30.900 30.300 -0.028 0.000 1.329 35 R HN 0.154 8.424 8.270 -0.000 0.000 0.615 36 E N 2.423 122.611 120.200 -0.020 0.000 2.029 36 E HA 0.216 4.565 4.350 -0.001 0.000 0.276 36 E C 0.510 177.094 176.600 -0.027 0.000 1.163 36 E CA 0.260 56.646 56.400 -0.024 0.000 0.909 36 E CB 0.456 30.146 29.700 -0.016 0.000 1.046 36 E HN 0.280 8.640 8.360 -0.000 0.000 0.406 37 M N -0.736 118.839 119.600 -0.043 0.000 2.643 37 M HA 0.523 5.003 4.480 -0.001 0.000 0.276 37 M C -1.657 174.590 176.300 -0.089 0.000 1.200 37 M CA -1.089 54.184 55.300 -0.044 0.000 0.863 37 M CB 1.370 33.951 32.600 -0.031 0.000 1.711 37 M HN 0.005 8.295 8.290 -0.000 0.000 0.492 38 V N 2.465 122.327 119.914 -0.086 0.000 2.581 38 V HA 0.644 4.763 4.120 -0.001 0.000 0.303 38 V C -0.431 175.590 176.094 -0.122 0.000 1.041 38 V CA -0.528 61.668 62.300 -0.173 0.000 0.907 38 V CB 1.958 33.718 31.823 -0.104 0.000 0.994 38 V HN 0.731 8.921 8.190 -0.000 0.000 0.442 39 I N 5.566 126.027 120.570 -0.182 0.000 2.474 39 I HA 0.621 4.791 4.170 -0.001 0.000 0.294 39 I C -0.568 175.465 176.117 -0.139 0.000 1.005 39 I CA -0.625 60.605 61.300 -0.117 0.000 1.113 39 I CB 1.857 39.783 38.000 -0.123 0.000 1.289 39 I HN 0.589 8.799 8.210 -0.000 0.000 0.436 40 I N 2.111 122.638 120.570 -0.072 0.000 2.730 40 I HA 0.793 4.962 4.170 -0.001 0.000 0.298 40 I C -0.451 175.568 176.117 -0.164 0.000 1.089 40 I CA -0.401 60.820 61.300 -0.131 0.000 1.041 40 I CB 2.426 40.354 38.000 -0.119 0.000 1.235 40 I HN 0.570 8.780 8.210 -0.000 0.000 0.423 41 T N 0.544 114.940 114.554 -0.263 0.000 2.906 41 T HA 0.733 5.083 4.350 -0.001 0.000 0.295 41 T C -0.936 173.558 174.700 -0.344 0.000 1.075 41 T CA -0.591 61.395 62.100 -0.190 0.000 1.005 41 T CB 1.751 70.570 68.868 -0.082 0.000 1.136 41 T HN 0.436 8.676 8.240 -0.000 0.000 0.498 42 F N 0.860 120.868 119.950 0.097 0.000 2.538 42 F HA 0.489 5.016 4.527 -0.001 0.000 0.325 42 F C 1.805 177.648 175.800 0.072 0.000 1.066 42 F CA -1.437 56.627 58.000 0.106 0.000 0.946 42 F CB 2.140 41.221 39.000 0.136 0.000 1.199 42 F HN 0.825 9.125 8.300 -0.000 0.000 0.473 43 K N -0.928 119.620 120.400 0.246 0.000 2.228 43 K HA -0.192 4.128 4.320 -0.001 0.000 0.205 43 K C 1.304 177.983 176.600 0.132 0.000 1.045 43 K CA 2.077 58.454 56.287 0.150 0.000 0.931 43 K CB -0.507 32.068 32.500 0.126 0.000 0.727 43 K HN 0.604 8.854 8.250 -0.000 0.000 0.458 44 S N -0.562 115.235 115.700 0.163 0.000 2.547 44 S HA 0.127 4.596 4.470 -0.001 0.000 0.235 44 S C 1.573 176.232 174.600 0.098 0.000 0.980 44 S CA 0.384 58.655 58.200 0.118 0.000 0.941 44 S CB -0.089 63.184 63.200 0.122 0.000 0.763 44 S HN 0.734 9.044 8.310 -0.000 0.000 0.532 45 G N 0.368 109.230 108.800 0.103 0.000 2.259 45 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 45 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 45 G C -0.224 174.698 174.900 0.037 0.000 1.001 45 G CA -0.197 44.938 45.100 0.057 0.000 0.627 45 G HN 0.535 8.825 8.290 -0.000 0.000 0.501 46 E N 1.334 121.585 120.200 0.085 0.000 2.392 46 E HA 0.534 4.883 4.350 -0.001 0.000 0.264 46 E C -0.011 176.536 176.600 -0.088 0.000 1.024 46 E CA 0.913 57.295 56.400 -0.030 0.000 0.903 46 E CB 0.837 30.610 29.700 0.122 0.000 0.963 46 E HN 0.175 8.535 8.360 -0.000 0.000 0.432 47 T N 2.934 117.207 114.554 -0.468 0.000 2.886 47 T HA 0.596 4.945 4.350 -0.001 0.000 0.292 47 T C -1.106 173.147 174.700 -0.745 0.000 1.012 47 T CA -0.609 61.264 62.100 -0.378 0.000 0.982 47 T CB 0.420 69.149 68.868 -0.233 0.000 1.018 47 T HN 0.218 8.458 8.240 -0.000 0.000 0.451 48 F N 1.223 121.169 119.950 -0.007 0.000 2.650 48 F HA 0.658 5.185 4.527 -0.001 0.000 0.320 48 F C 0.003 175.797 175.800 -0.010 0.000 1.091 48 F CA -1.071 56.925 58.000 -0.007 0.000 0.962 48 F CB 2.004 41.017 39.000 0.022 0.000 1.363 48 F HN 0.515 8.815 8.300 -0.000 0.000 0.482 49 Q N -0.296 119.628 119.800 0.207 0.000 2.495 49 Q HA 0.823 5.163 4.340 -0.001 0.000 0.287 49 Q C -2.174 173.903 176.000 0.128 0.000 1.078 49 Q CA -1.135 54.734 55.803 0.110 0.000 0.793 49 Q CB 2.540 31.317 28.738 0.065 0.000 1.459 49 Q HN 0.396 8.666 8.270 -0.000 0.000 0.422 50 V N 2.437 122.400 119.914 0.082 0.000 2.347 50 V HA 0.209 4.328 4.120 -0.001 0.000 0.280 50 V C 0.177 176.308 176.094 0.061 0.000 1.021 50 V CA -0.569 61.781 62.300 0.084 0.000 0.847 50 V CB 0.864 32.720 31.823 0.055 0.000 0.990 50 V HN 0.871 9.061 8.190 -0.000 0.000 0.444 51 E N 4.700 124.953 120.200 0.089 0.000 2.397 51 E HA 0.353 4.702 4.350 -0.001 0.000 0.254 51 E C -0.703 175.926 176.600 0.049 0.000 1.231 51 E CA -0.622 55.824 56.400 0.078 0.000 0.954 51 E CB 1.157 30.928 29.700 0.118 0.000 1.024 51 E HN 0.305 8.665 8.360 -0.000 0.000 0.481 52 V N 2.098 122.046 119.914 0.057 0.000 2.530 52 V HA 0.150 4.269 4.120 -0.001 0.000 0.282 52 V C -2.064 174.080 176.094 0.084 0.000 1.048 52 V CA -1.534 60.789 62.300 0.039 0.000 0.997 52 V CB 0.644 32.481 31.823 0.024 0.000 0.987 52 V HN 0.674 8.864 8.190 -0.000 0.000 0.477 53 P HA 0.286 4.706 4.420 -0.000 0.000 0.263 53 P C 0.269 177.642 177.300 0.122 0.000 1.195 53 P CA 0.752 63.879 63.100 0.045 0.000 0.762 53 P CB 0.457 32.145 31.700 -0.020 0.000 0.799 54 G N 0.923 109.869 108.800 0.242 0.000 2.731 54 G HA2 0.260 4.219 3.960 -0.001 0.000 0.309 54 G HA3 0.260 4.219 3.960 -0.001 0.000 0.309 54 G C 0.527 175.448 174.900 0.035 0.000 1.273 54 G CA -0.325 44.827 45.100 0.086 0.000 0.798 54 G HN 0.177 8.467 8.290 -0.000 0.000 0.509 55 S N 0.408 116.075 115.700 -0.054 0.000 2.436 55 S HA -0.067 4.403 4.470 -0.001 0.000 0.228 55 S C 2.142 176.646 174.600 -0.160 0.000 1.014 55 S CA 1.327 59.482 58.200 -0.074 0.000 0.950 55 S CB -0.051 63.113 63.200 -0.060 0.000 0.784 55 S HN 0.658 8.968 8.310 -0.000 0.000 0.504 56 Q N 1.537 121.146 119.800 -0.317 0.000 2.594 56 Q HA -0.070 4.269 4.340 -0.001 0.000 0.219 56 Q C -0.818 174.823 176.000 -0.598 0.000 0.980 56 Q CA 0.961 56.486 55.803 -0.463 0.000 0.962 56 Q CB -0.934 27.462 28.738 -0.570 0.000 0.987 56 Q HN 0.626 8.896 8.270 -0.000 0.000 0.553 57 H N 0.477 119.492 119.070 -0.092 0.000 2.609 57 H HA 0.465 5.020 4.556 -0.001 0.000 0.344 57 H C 0.099 175.405 175.328 -0.037 0.000 1.040 57 H CA -1.029 54.973 56.048 -0.076 0.000 1.216 57 H CB 1.504 31.227 29.762 -0.065 0.000 1.529 57 H HN 0.234 8.514 8.280 -0.000 0.000 0.519 58 I N -0.798 119.831 120.570 0.098 0.000 3.004 58 I HA 0.081 4.250 4.170 -0.001 0.000 0.287 58 I C 0.661 176.819 176.117 0.069 0.000 1.144 58 I CA -0.324 61.016 61.300 0.067 0.000 1.353 58 I CB 0.844 38.882 38.000 0.063 0.000 1.417 58 I HN 0.541 8.751 8.210 -0.000 0.000 0.602 59 D N 1.791 122.219 120.400 0.047 0.000 2.182 59 D HA -0.157 4.483 4.640 -0.001 0.000 0.201 59 D C 2.290 178.608 176.300 0.030 0.000 0.986 59 D CA 1.932 55.953 54.000 0.035 0.000 0.847 59 D CB 0.061 40.877 40.800 0.026 0.000 0.942 59 D HN 0.808 9.178 8.370 -0.000 0.000 0.467 60 S N -0.175 115.546 115.700 0.036 0.000 2.447 60 S HA -0.123 4.347 4.470 -0.001 0.000 0.233 60 S C 1.768 176.385 174.600 0.028 0.000 1.006 60 S CA 0.532 58.751 58.200 0.032 0.000 0.957 60 S CB -0.249 62.976 63.200 0.042 0.000 0.773 60 S HN 0.298 8.608 8.310 -0.000 0.000 0.507 61 Q N 0.609 120.429 119.800 0.033 0.000 2.297 61 Q HA 0.037 4.376 4.340 -0.001 0.000 0.204 61 Q C 1.754 177.721 176.000 -0.055 0.000 0.962 61 Q CA 0.828 56.636 55.803 0.007 0.000 0.879 61 Q CB -0.093 28.666 28.738 0.035 0.000 0.947 61 Q HN 0.457 8.727 8.270 -0.000 0.000 0.462 62 K N 1.226 121.602 120.400 -0.041 0.000 2.057 62 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 62 K C 1.940 178.517 176.600 -0.039 0.000 1.050 62 K CA 1.301 57.554 56.287 -0.057 0.000 0.935 62 K CB -0.042 32.443 32.500 -0.024 0.000 0.715 62 K HN 0.147 8.397 8.250 -0.000 0.000 0.439 63 K N 0.076 120.465 120.400 -0.017 0.000 2.217 63 K HA 0.042 4.362 4.320 -0.001 0.000 0.202 63 K C 2.029 178.624 176.600 -0.008 0.000 1.051 63 K CA 1.360 57.641 56.287 -0.009 0.000 0.952 63 K CB -0.096 32.404 32.500 0.001 0.000 0.736 63 K HN 0.055 8.305 8.250 -0.000 0.000 0.453 64 A N 2.292 125.107 122.820 -0.008 0.000 1.897 64 A HA -0.005 4.315 4.320 -0.001 0.000 0.215 64 A C 2.201 179.780 177.584 -0.010 0.000 1.181 64 A CA 0.975 53.011 52.037 -0.001 0.000 0.620 64 A CB -0.518 18.488 19.000 0.010 0.000 0.821 64 A HN 0.285 8.435 8.150 -0.000 0.000 0.443 65 I N -0.090 120.456 120.570 -0.039 0.000 2.145 65 I HA -0.295 3.875 4.170 -0.001 0.000 0.244 65 I C 2.520 178.625 176.117 -0.021 0.000 1.075 65 I CA 1.592 62.861 61.300 -0.050 0.000 1.332 65 I CB -0.454 37.469 38.000 -0.128 0.000 1.033 65 I HN 0.351 8.561 8.210 -0.000 0.000 0.410 66 E N 0.449 120.637 120.200 -0.019 0.000 2.047 66 E HA -0.235 4.114 4.350 -0.001 0.000 0.191 66 E C 2.156 178.760 176.600 0.007 0.000 0.987 66 E CA 1.057 57.455 56.400 -0.004 0.000 0.799 66 E CB -0.444 29.253 29.700 -0.006 0.000 0.752 66 E HN 0.442 8.802 8.360 -0.000 0.000 0.449 67 R N 0.226 120.729 120.500 0.005 0.000 2.105 67 R HA -0.152 4.188 4.340 -0.001 0.000 0.239 67 R C 2.275 178.584 176.300 0.016 0.000 1.135 67 R CA 1.597 57.703 56.100 0.010 0.000 0.967 67 R CB -0.180 30.125 30.300 0.008 0.000 0.861 67 R HN 0.055 8.325 8.270 -0.000 0.000 0.442 68 M N 1.202 120.813 119.600 0.018 0.000 2.117 68 M HA -0.117 4.362 4.480 -0.001 0.000 0.262 68 M C 1.601 177.927 176.300 0.043 0.000 1.065 68 M CA 1.795 57.111 55.300 0.027 0.000 1.114 68 M CB -0.049 32.567 32.600 0.028 0.000 1.361 68 M HN 0.018 8.308 8.290 -0.000 0.000 0.408 69 K N -0.329 120.100 120.400 0.048 0.000 2.148 69 K HA -0.141 4.178 4.320 -0.001 0.000 0.204 69 K C 1.530 178.176 176.600 0.077 0.000 1.050 69 K CA 1.425 57.761 56.287 0.080 0.000 0.942 69 K CB -0.258 32.282 32.500 0.067 0.000 0.724 69 K HN 0.354 8.604 8.250 -0.000 0.000 0.446 70 D N 0.088 120.513 120.400 0.043 0.000 2.097 70 D HA -0.117 4.523 4.640 -0.001 0.000 0.195 70 D C 1.851 178.157 176.300 0.009 0.000 0.989 70 D CA 1.346 55.359 54.000 0.022 0.000 0.827 70 D CB -0.453 40.355 40.800 0.014 0.000 0.966 70 D HN 0.079 8.449 8.370 -0.000 0.000 0.456 71 T N 0.995 115.559 114.554 0.017 0.000 2.622 71 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 71 T C 2.136 176.849 174.700 0.021 0.000 1.047 71 T CA 0.718 62.827 62.100 0.015 0.000 1.159 71 T CB -0.482 68.397 68.868 0.019 0.000 0.863 71 T HN 0.113 8.353 8.240 -0.000 0.000 0.422 72 L N 0.542 121.795 121.223 0.048 0.000 2.265 72 L HA -0.069 4.271 4.340 -0.001 0.000 0.215 72 L C 2.762 179.629 176.870 -0.005 0.000 1.117 72 L CA 1.081 55.963 54.840 0.071 0.000 0.782 72 L CB -0.441 41.700 42.059 0.136 0.000 0.914 72 L HN 0.200 8.430 8.230 -0.000 0.000 0.441 73 R N 0.713 121.151 120.500 -0.103 0.000 2.066 73 R HA -0.099 4.240 4.340 -0.001 0.000 0.224 73 R C 2.356 178.542 176.300 -0.190 0.000 1.122 73 R CA 1.080 56.944 56.100 -0.392 0.000 0.974 73 R CB -0.134 29.972 30.300 -0.323 0.000 0.871 73 R HN 0.256 8.526 8.270 -0.000 0.000 0.435 74 I N 0.852 121.368 120.570 -0.091 0.000 2.315 74 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 74 I C 1.465 177.557 176.117 -0.041 0.000 1.117 74 I CA 1.448 62.713 61.300 -0.058 0.000 1.404 74 I CB -0.000 37.978 38.000 -0.035 0.000 1.071 74 I HN 0.257 8.467 8.210 -0.000 0.000 0.419 75 T N 0.056 114.600 114.554 -0.016 0.000 2.684 75 T HA -0.286 4.063 4.350 -0.001 0.000 0.267 75 T C 1.637 176.336 174.700 -0.002 0.000 1.036 75 T CA 2.045 64.148 62.100 0.005 0.000 1.148 75 T CB -0.536 68.355 68.868 0.039 0.000 0.863 75 T HN 0.516 8.756 8.240 -0.000 0.000 0.436 76 Y N 1.515 121.754 120.300 -0.103 0.000 2.181 76 Y HA -0.003 4.546 4.550 -0.001 0.000 0.288 76 Y C 1.924 177.763 175.900 -0.102 0.000 1.146 76 Y CA 1.095 59.132 58.100 -0.106 0.000 1.164 76 Y CB -0.424 37.935 38.460 -0.168 0.000 0.982 76 Y HN 0.130 8.410 8.280 -0.000 0.000 0.515 77 L N -0.422 120.703 121.223 -0.164 0.000 2.217 77 L HA -0.109 4.230 4.340 -0.001 0.000 0.211 77 L C 2.173 178.930 176.870 -0.188 0.000 1.107 77 L CA 1.588 56.304 54.840 -0.207 0.000 0.783 77 L CB -0.628 41.382 42.059 -0.081 0.000 0.919 77 L HN 0.352 8.582 8.230 -0.000 0.000 0.442 78 T N -4.729 109.743 114.554 -0.137 0.000 3.081 78 T HA 0.075 4.425 4.350 -0.001 0.000 0.250 78 T C 0.686 175.324 174.700 -0.103 0.000 1.100 78 T CA -0.158 61.882 62.100 -0.100 0.000 1.038 78 T CB 0.076 68.907 68.868 -0.061 0.000 0.962 78 T HN 0.319 8.559 8.240 -0.000 0.000 0.516 79 E N 0.897 121.011 120.200 -0.144 0.000 2.637 79 E HA -0.141 4.209 4.350 -0.001 0.000 0.265 79 E C -0.795 175.777 176.600 -0.045 0.000 1.073 79 E CA 0.416 56.745 56.400 -0.118 0.000 0.778 79 E CB -2.199 27.431 29.700 -0.116 0.000 1.362 79 E HN 0.562 8.922 8.360 -0.000 0.000 0.413 80 T N 1.113 115.652 114.554 -0.026 0.000 2.919 80 T HA 0.176 4.526 4.350 -0.001 0.000 0.302 80 T C 0.554 175.272 174.700 0.031 0.000 1.031 80 T CA -0.057 62.043 62.100 -0.000 0.000 1.127 80 T CB 0.927 69.794 68.868 -0.001 0.000 0.952 80 T HN 0.066 8.306 8.240 -0.000 0.000 0.540 81 K N 1.972 122.391 120.400 0.032 0.000 2.202 81 K HA 0.388 4.707 4.320 -0.001 0.000 0.264 81 K C -0.154 176.477 176.600 0.052 0.000 1.010 81 K CA -0.275 56.044 56.287 0.052 0.000 0.940 81 K CB 0.711 33.230 32.500 0.030 0.000 0.983 81 K HN 0.492 8.742 8.250 -0.000 0.000 0.475 82 I N 1.939 122.552 120.570 0.070 0.000 2.354 82 I HA -0.006 4.164 4.170 -0.001 0.000 0.292 82 I C 0.725 176.831 176.117 -0.018 0.000 0.989 82 I CA -0.162 61.165 61.300 0.044 0.000 1.188 82 I CB 1.680 39.746 38.000 0.110 0.000 1.342 82 I HN 0.761 8.971 8.210 -0.000 0.000 0.457 83 D N 5.568 125.952 120.400 -0.026 0.000 2.113 83 D HA 0.058 4.698 4.640 -0.001 0.000 0.206 83 D C 0.110 176.368 176.300 -0.069 0.000 0.979 83 D CA 1.642 55.617 54.000 -0.042 0.000 0.862 83 D CB 0.515 41.297 40.800 -0.030 0.000 1.013 83 D HN 0.371 8.741 8.370 -0.000 0.000 0.455 84 K N -0.659 119.699 120.400 -0.071 0.000 2.482 84 K HA 0.574 4.893 4.320 -0.001 0.000 0.257 84 K C -1.240 175.293 176.600 -0.111 0.000 0.969 84 K CA -0.755 55.481 56.287 -0.086 0.000 0.842 84 K CB 2.610 35.072 32.500 -0.063 0.000 1.359 84 K HN 0.003 8.253 8.250 -0.000 0.000 0.441 85 L N 1.165 122.302 121.223 -0.143 0.000 2.386 85 L HA 0.503 4.842 4.340 -0.001 0.000 0.271 85 L C -0.980 175.800 176.870 -0.150 0.000 0.993 85 L CA -1.018 53.693 54.840 -0.216 0.000 0.819 85 L CB 2.015 43.796 42.059 -0.463 0.000 1.294 85 L HN 0.704 8.934 8.230 -0.000 0.000 0.414 86 c N 5.028 123.522 118.600 -0.178 0.000 2.298 86 c HA 0.839 5.408 4.570 -0.001 0.000 0.323 86 c C -0.129 173.796 174.090 -0.275 0.000 1.284 86 c CA -0.444 55.780 56.329 -0.175 0.000 1.577 86 c CB 0.245 42.637 42.510 -0.197 0.000 2.249 86 c HN 0.626 8.856 8.230 -0.000 0.000 0.497 87 V N 3.947 123.743 119.914 -0.196 0.000 3.001 87 V HA 0.710 4.830 4.120 -0.001 0.000 0.314 87 V C -0.863 175.130 176.094 -0.168 0.000 1.099 87 V CA -0.830 61.366 62.300 -0.173 0.000 0.989 87 V CB 1.769 33.608 31.823 0.026 0.000 1.040 87 V HN 0.917 9.107 8.190 -0.000 0.000 0.434 88 W N 3.674 125.022 121.300 0.080 0.000 2.335 88 W HA 0.361 5.020 4.660 -0.001 0.000 0.306 88 W C 0.464 177.045 176.519 0.103 0.000 1.216 88 W CA -0.110 57.281 57.345 0.077 0.000 1.237 88 W CB 1.342 30.831 29.460 0.049 0.000 1.243 88 W HN 1.026 9.206 8.180 -0.000 0.000 0.493 89 N N 1.281 120.161 118.700 0.300 0.000 2.235 89 N HA -0.132 4.608 4.740 -0.001 0.000 0.209 89 N C 0.402 176.018 175.510 0.178 0.000 1.122 89 N CA -0.034 53.153 53.050 0.227 0.000 0.845 89 N CB -0.566 38.048 38.487 0.212 0.000 1.004 89 N HN 0.238 8.618 8.380 -0.000 0.000 0.499 90 N N 0.539 119.351 118.700 0.188 0.000 2.398 90 N HA -0.055 4.685 4.740 -0.001 0.000 0.188 90 N C -0.083 175.480 175.510 0.089 0.000 1.122 90 N CA 0.225 53.347 53.050 0.120 0.000 0.866 90 N CB 0.097 38.645 38.487 0.102 0.000 0.970 90 N HN 0.570 8.950 8.380 -0.000 0.000 0.462 91 K N -1.838 118.625 120.400 0.104 0.000 2.444 91 K HA 0.547 4.867 4.320 -0.001 0.000 0.252 91 K C -1.369 175.266 176.600 0.060 0.000 0.993 91 K CA -0.738 55.590 56.287 0.068 0.000 0.847 91 K CB 1.325 33.859 32.500 0.058 0.000 1.340 91 K HN -0.240 8.010 8.250 -0.000 0.000 0.446 92 T N 2.944 117.515 114.554 0.029 0.000 2.786 92 T HA 0.389 4.739 4.350 -0.001 0.000 0.283 92 T C -2.507 172.190 174.700 -0.006 0.000 0.992 92 T CA -1.267 60.835 62.100 0.003 0.000 0.954 92 T CB 1.270 70.134 68.868 -0.007 0.000 0.934 92 T HN 0.488 8.728 8.240 -0.000 0.000 0.440 93 P HA 0.237 4.657 4.420 -0.000 0.000 0.275 93 P C -0.149 177.172 177.300 0.035 0.000 1.227 93 P CA -0.592 62.481 63.100 -0.046 0.000 0.781 93 P CB 0.314 31.965 31.700 -0.083 0.000 0.906 94 N N 0.256 118.983 118.700 0.044 0.000 2.293 94 N HA 0.090 4.829 4.740 -0.001 0.000 0.253 94 N C 0.183 175.874 175.510 0.302 0.000 1.248 94 N CA 0.233 53.401 53.050 0.197 0.000 0.845 94 N CB 0.209 38.846 38.487 0.250 0.000 1.073 94 N HN 0.396 8.776 8.380 -0.000 0.000 0.464 95 S N 2.333 118.227 115.700 0.324 0.000 2.565 95 S HA 0.412 4.881 4.470 -0.001 0.000 0.290 95 S C -0.231 174.556 174.600 0.313 0.000 1.150 95 S CA -0.882 57.523 58.200 0.342 0.000 1.058 95 S CB 0.559 63.979 63.200 0.368 0.000 1.032 95 S HN 0.347 8.657 8.310 -0.000 0.000 0.510 96 I N 4.078 124.769 120.570 0.203 0.000 2.371 96 I HA 0.323 4.493 4.170 -0.001 0.000 0.290 96 I C 1.068 177.166 176.117 -0.032 0.000 1.028 96 I CA -0.253 61.056 61.300 0.015 0.000 1.345 96 I CB 1.367 39.367 38.000 0.000 0.000 1.407 96 I HN 0.895 9.105 8.210 -0.000 0.000 0.501 97 A N 5.295 127.882 122.820 -0.388 0.000 1.993 97 A HA 0.717 5.036 4.320 -0.001 0.000 0.207 97 A C 0.840 178.244 177.584 -0.300 0.000 1.224 97 A CA 0.701 52.370 52.037 -0.614 0.000 0.749 97 A CB 0.257 18.426 19.000 -1.385 0.000 0.884 97 A HN 0.723 8.873 8.150 -0.000 0.000 0.467 98 A N -1.095 121.579 122.820 -0.243 0.000 2.606 98 A HA 0.719 5.039 4.320 -0.001 0.000 0.293 98 A C -1.244 176.266 177.584 -0.123 0.000 1.082 98 A CA -0.299 51.651 52.037 -0.145 0.000 0.685 98 A CB 0.848 19.767 19.000 -0.135 0.000 1.284 98 A HN 0.596 8.746 8.150 -0.000 0.000 0.408 99 I N 0.717 121.240 120.570 -0.078 0.000 2.769 99 I HA 0.701 4.870 4.170 -0.001 0.000 0.298 99 I C -0.604 175.487 176.117 -0.043 0.000 1.128 99 I CA -0.352 60.911 61.300 -0.062 0.000 1.031 99 I CB 2.364 40.344 38.000 -0.033 0.000 1.235 99 I HN 0.934 9.144 8.210 -0.000 0.000 0.423 100 S N 6.446 122.123 115.700 -0.040 0.000 2.541 100 S HA 0.815 5.285 4.470 -0.001 0.000 0.280 100 S C -0.963 173.626 174.600 -0.019 0.000 1.112 100 S CA -0.873 57.311 58.200 -0.027 0.000 0.925 100 S CB 2.081 65.263 63.200 -0.030 0.000 1.067 100 S HN 0.587 8.897 8.310 -0.000 0.000 0.479 101 M N 2.034 121.627 119.600 -0.011 0.000 2.501 101 M HA 0.601 5.080 4.480 -0.001 0.000 0.293 101 M C -1.083 175.214 176.300 -0.006 0.000 1.192 101 M CA -0.457 54.841 55.300 -0.004 0.000 0.886 101 M CB 2.855 35.457 32.600 0.004 0.000 1.710 101 M HN 0.910 9.200 8.290 -0.000 0.000 0.457 102 K N 0.683 121.079 120.400 -0.006 0.000 2.502 102 K HA 0.689 5.008 4.320 -0.001 0.000 0.257 102 K C -1.716 174.882 176.600 -0.004 0.000 0.938 102 K CA -0.862 55.421 56.287 -0.006 0.000 0.819 102 K CB 2.243 34.737 32.500 -0.009 0.000 1.333 102 K HN 0.664 8.914 8.250 -0.000 0.000 0.434 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 103 N HN 0.000 8.380 8.380 -0.000 0.000 0.667