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 2jsn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHLD SYAPRAEAEK TFSYPLDLLL KLHDERVLVA FGQRDGIRVG DATA SEQUENCE HAVLAINGMD VNGRYTADGK EVLEYLGNPA NYPVSIRFGR PRLTSN 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 M HA 0.000 4.462 4.480 -0.029 0.000 0.227 1 M C 0.000 175.997 176.300 -0.505 0.000 1.140 1 M CA 0.000 55.161 55.300 -0.231 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.100 0.000 1.302 2 G N 1.707 110.311 108.800 -0.326 0.000 4.039 2 G HA2 -0.421 3.249 3.960 -0.483 0.000 0.220 2 G HA3 -0.421 3.046 3.960 -0.820 0.000 0.220 2 G C -0.324 174.178 174.900 -0.663 0.000 1.391 2 G CA 0.430 45.141 45.100 -0.648 0.000 0.920 2 G HN 0.569 8.788 8.290 -0.119 0.000 0.599 3 H N 0.911 119.748 119.070 -0.388 0.000 2.690 3 H HA -0.370 4.124 4.556 -0.103 0.000 0.309 3 H C -0.492 174.771 175.328 -0.108 0.000 1.138 3 H CA 0.586 56.527 56.048 -0.179 0.000 1.142 3 H CB -2.892 26.811 29.762 -0.098 0.000 1.410 3 H HN -0.064 7.626 8.280 -0.871 0.068 0.409 4 H N -0.585 118.552 119.070 0.113 0.000 2.836 4 H HA -0.128 4.510 4.556 0.137 0.000 0.368 4 H C 0.379 175.833 175.328 0.210 0.000 1.164 4 H CA 0.959 57.084 56.048 0.128 0.000 1.425 4 H CB 0.926 30.726 29.762 0.064 0.000 1.414 4 H HN -0.103 7.887 8.280 -0.460 0.014 0.614 5 H N 0.318 119.525 119.070 0.227 0.000 3.037 5 H HA 0.203 4.866 4.556 0.178 0.000 0.355 5 H C -1.813 173.642 175.328 0.211 0.000 1.263 5 H CA -0.755 55.407 56.048 0.190 0.000 1.129 5 H CB 2.598 32.461 29.762 0.168 0.000 1.861 5 H HN 0.579 9.075 8.280 0.360 0.000 0.546 6 H N 1.466 120.218 119.070 -0.529 0.000 3.037 6 H HA 0.307 4.666 4.556 -0.329 0.000 0.355 6 H C -1.952 173.116 175.328 -0.433 0.000 1.263 6 H CA -0.106 55.708 56.048 -0.390 0.000 1.129 6 H CB 2.223 31.847 29.762 -0.230 0.000 1.861 6 H HN 0.713 8.356 8.280 -1.062 0.000 0.546 7 H N 0.617 119.177 119.070 -0.850 0.000 3.017 7 H HA 0.077 4.420 4.556 -0.354 0.000 0.346 7 H C -1.765 173.259 175.328 -0.507 0.000 1.286 7 H CA -0.896 54.860 56.048 -0.488 0.000 1.120 7 H CB 1.365 31.029 29.762 -0.164 0.000 1.860 7 H HN 0.217 7.453 8.280 -1.741 0.000 0.542 8 H N 0.253 119.254 119.070 -0.116 0.000 2.703 8 H HA -0.085 4.388 4.556 -0.138 0.000 0.377 8 H C -0.103 175.265 175.328 0.067 0.000 1.392 8 H CA 0.342 56.353 56.048 -0.062 0.000 1.458 8 H CB 1.136 30.893 29.762 -0.009 0.000 1.529 8 H HN 0.095 8.487 8.280 0.186 0.000 0.619 9 L N 1.145 122.070 121.223 -0.498 0.000 2.667 9 L HA -0.092 4.179 4.340 -0.115 0.000 0.278 9 L C 0.583 177.530 176.870 0.128 0.000 1.217 9 L CA 0.537 55.269 54.840 -0.181 0.000 0.935 9 L CB 0.488 42.360 42.059 -0.312 0.000 1.193 9 L HN 0.142 7.417 8.230 -1.592 0.000 0.493 10 D N 6.373 126.856 120.400 0.139 0.000 2.182 10 D HA -0.285 4.398 4.640 0.072 0.000 0.201 10 D C -0.067 176.297 176.300 0.107 0.000 0.986 10 D CA 2.565 56.628 54.000 0.105 0.000 0.847 10 D CB 0.002 40.848 40.800 0.077 0.000 0.942 10 D HN 0.321 8.768 8.370 0.129 0.000 0.467 11 S N -2.617 113.161 115.700 0.130 0.000 2.442 11 S HA -0.168 4.348 4.470 0.077 0.000 0.236 11 S C -0.425 174.271 174.600 0.160 0.000 1.007 11 S CA 1.902 60.179 58.200 0.128 0.000 0.965 11 S CB 0.184 63.465 63.200 0.135 0.000 0.773 11 S HN -0.321 8.041 8.310 0.120 0.020 0.504 12 Y N 0.400 120.758 120.300 0.097 0.000 2.432 12 Y HA -0.153 4.446 4.550 0.082 0.000 0.322 12 Y C -1.770 174.172 175.900 0.070 0.000 1.246 12 Y CA 0.842 59.013 58.100 0.118 0.000 1.268 12 Y CB 2.416 41.042 38.460 0.277 0.000 1.276 12 Y HN -0.559 7.810 8.280 0.402 0.151 0.499 13 A N 0.592 123.368 122.820 -0.074 0.000 2.608 13 A HA 0.397 4.756 4.320 0.064 0.000 0.292 13 A C -3.055 174.479 177.584 -0.083 0.000 1.066 13 A CA -1.634 50.385 52.037 -0.029 0.000 0.676 13 A CB 0.554 19.510 19.000 -0.074 0.000 1.277 13 A HN 0.096 7.908 8.150 -0.562 0.000 0.413 14 P HA -0.026 4.411 4.420 0.028 0.000 0.267 14 P C -0.585 176.676 177.300 -0.065 0.000 1.195 14 P CA -0.462 62.626 63.100 -0.020 0.000 0.773 14 P CB 0.537 32.228 31.700 -0.016 0.000 0.837 15 R N 0.739 121.213 120.500 -0.043 0.000 2.811 15 R HA -0.221 4.066 4.340 -0.088 0.000 0.265 15 R C -0.089 176.177 176.300 -0.057 0.000 1.026 15 R CA 0.493 56.560 56.100 -0.055 0.000 1.142 15 R CB -0.033 30.254 30.300 -0.022 0.000 1.027 15 R HN 0.022 8.288 8.270 -0.007 0.000 0.465 16 A N 1.624 124.410 122.820 -0.056 0.000 2.406 16 A HA -0.128 4.154 4.320 -0.063 0.000 0.243 16 A C 0.026 177.565 177.584 -0.074 0.000 1.082 16 A CA -0.078 51.926 52.037 -0.056 0.000 0.786 16 A CB 0.259 19.244 19.000 -0.025 0.000 1.029 16 A HN 0.367 8.485 8.150 -0.053 0.000 0.495 17 E N 0.153 120.270 120.200 -0.139 0.000 2.312 17 E HA 0.050 4.333 4.350 -0.112 0.000 0.259 17 E C -0.075 176.488 176.600 -0.062 0.000 1.122 17 E CA -0.794 55.511 56.400 -0.157 0.000 0.922 17 E CB 1.427 30.915 29.700 -0.354 0.000 1.109 17 E HN 0.055 8.305 8.360 -0.182 0.000 0.442 18 A N 1.252 124.055 122.820 -0.028 0.000 2.429 18 A HA -0.060 4.276 4.320 0.027 0.000 0.242 18 A C -0.070 177.572 177.584 0.097 0.000 1.088 18 A CA 0.112 52.165 52.037 0.027 0.000 0.784 18 A CB 0.283 19.293 19.000 0.016 0.000 1.038 18 A HN 0.121 8.240 8.150 -0.050 0.000 0.501 19 E N 0.712 120.976 120.200 0.106 0.000 2.413 19 E HA -0.111 4.555 4.350 0.217 -0.185 0.263 19 E C -0.218 176.468 176.600 0.144 0.000 1.015 19 E CA 0.769 57.259 56.400 0.151 0.000 0.916 19 E CB 0.620 30.383 29.700 0.105 0.000 0.947 19 E HN 0.057 8.461 8.360 0.073 0.000 0.440 20 K N 5.965 126.483 120.400 0.197 0.000 2.498 20 K HA 0.322 4.640 4.320 -0.003 0.000 0.254 20 K C -1.441 175.164 176.600 0.010 0.000 0.933 20 K CA -1.696 54.628 56.287 0.061 0.000 0.806 20 K CB 3.300 35.843 32.500 0.073 0.000 1.301 20 K HN 0.575 8.998 8.250 0.288 0.000 0.432 21 T N 2.524 116.995 114.554 -0.137 0.000 2.918 21 T HA 0.432 4.955 4.350 0.017 -0.163 0.302 21 T C -0.392 174.081 174.700 -0.378 0.000 1.045 21 T CA 0.543 62.565 62.100 -0.130 0.000 1.114 21 T CB 0.429 69.223 68.868 -0.123 0.000 0.965 21 T HN 0.097 8.238 8.240 -0.165 0.000 0.540 22 F N 3.349 123.191 119.950 -0.179 0.000 2.613 22 F HA 0.263 4.601 4.527 -0.314 0.000 0.314 22 F C -1.376 174.170 175.800 -0.422 0.000 1.075 22 F CA -0.731 57.073 58.000 -0.326 0.000 0.945 22 F CB 4.702 43.482 39.000 -0.368 0.000 1.310 22 F HN 0.646 8.893 8.300 0.077 0.099 0.467 23 S N -0.907 114.505 115.700 -0.480 0.000 2.643 23 S HA 0.353 4.713 4.470 -0.542 -0.214 0.270 23 S C -1.557 172.420 174.600 -1.039 0.000 1.166 23 S CA -1.172 56.667 58.200 -0.602 0.000 0.815 23 S CB 2.680 65.736 63.200 -0.239 0.000 1.139 23 S HN -0.064 7.936 8.310 -0.518 0.000 0.472 24 Y N -2.235 117.804 120.300 -0.435 0.000 2.588 24 Y HA 0.266 4.605 4.550 -0.351 0.000 0.343 24 Y C -1.802 173.832 175.900 -0.442 0.000 1.065 24 Y CA -2.163 55.557 58.100 -0.632 0.000 1.038 24 Y CB 0.415 38.118 38.460 -1.262 0.000 1.297 24 Y HN -0.141 7.862 8.280 -0.461 0.000 0.467 25 P HA -0.010 4.425 4.420 0.024 0.000 0.269 25 P C -1.849 175.445 177.300 -0.010 0.000 1.215 25 P CA 0.282 63.382 63.100 -0.001 0.000 0.780 25 P CB 0.796 32.520 31.700 0.040 0.000 0.898 26 L N 0.455 121.702 121.223 0.039 0.000 2.622 26 L HA 0.199 4.537 4.340 -0.003 0.000 0.258 26 L C -0.584 176.330 176.870 0.074 0.000 0.996 26 L CA -0.376 54.478 54.840 0.023 0.000 0.858 26 L CB 2.707 44.747 42.059 -0.031 0.000 1.449 26 L HN -0.333 7.949 8.230 0.087 0.000 0.411 27 D N 5.774 126.218 120.400 0.074 0.000 2.885 27 D HA 0.172 4.897 4.640 0.142 0.000 0.234 27 D C -1.990 174.403 176.300 0.155 0.000 1.129 27 D CA 0.567 54.642 54.000 0.125 0.000 0.991 27 D CB -1.598 39.269 40.800 0.112 0.000 1.137 27 D HN 0.199 8.595 8.370 0.045 0.000 0.459 28 L N 0.493 121.813 121.223 0.162 0.000 2.526 28 L HA 0.428 5.024 4.340 0.155 -0.163 0.263 28 L C -2.867 174.089 176.870 0.144 0.000 0.943 28 L CA -0.381 54.553 54.840 0.156 0.000 0.859 28 L CB 2.700 44.853 42.059 0.156 0.000 1.313 28 L HN -0.298 7.949 8.230 0.151 0.074 0.406 29 L N 3.475 124.769 121.223 0.119 0.000 2.409 29 L HA 0.545 4.898 4.340 0.021 0.000 0.262 29 L C -2.417 174.461 176.870 0.013 0.000 0.992 29 L CA -0.809 54.066 54.840 0.058 0.000 0.817 29 L CB 4.631 46.737 42.059 0.079 0.000 1.350 29 L HN 0.686 8.996 8.230 0.133 0.000 0.411 30 L N 2.637 123.833 121.223 -0.044 0.000 2.333 30 L HA 0.774 5.229 4.340 -0.057 -0.149 0.263 30 L C -0.785 176.038 176.870 -0.078 0.000 1.014 30 L CA -1.603 53.195 54.840 -0.071 0.000 0.820 30 L CB 3.544 45.539 42.059 -0.107 0.000 1.352 30 L HN 0.131 8.323 8.230 -0.063 0.000 0.421 31 K N -0.356 119.988 120.400 -0.093 0.000 2.509 31 K HA 0.392 4.664 4.320 -0.079 0.000 0.266 31 K C -2.506 174.038 176.600 -0.093 0.000 0.987 31 K CA -1.622 54.602 56.287 -0.104 0.000 0.868 31 K CB 2.995 35.402 32.500 -0.154 0.000 1.421 31 K HN 0.751 8.944 8.250 -0.095 0.000 0.444 32 L N 1.755 122.954 121.223 -0.039 0.000 2.275 32 L HA 0.736 5.242 4.340 -0.013 -0.174 0.288 32 L C -0.891 176.088 176.870 0.182 0.000 1.046 32 L CA -0.817 54.033 54.840 0.017 0.000 0.805 32 L CB 1.214 43.270 42.059 -0.004 0.000 1.193 32 L HN 0.184 8.401 8.230 -0.021 0.000 0.426 33 H N 7.412 126.468 119.070 -0.023 0.000 2.865 33 H HA 0.136 4.685 4.556 -0.012 0.000 0.362 33 H C -1.535 173.785 175.328 -0.013 0.000 1.114 33 H CA -0.534 55.506 56.048 -0.014 0.000 1.208 33 H CB 2.437 32.195 29.762 -0.007 0.000 1.727 33 H HN 0.565 8.917 8.280 0.119 0.000 0.534 34 D N 3.190 123.622 120.400 0.053 0.000 2.692 34 D HA -0.404 4.234 4.640 -0.002 0.000 0.233 34 D C -0.666 175.653 176.300 0.031 0.000 1.172 34 D CA 1.241 55.254 54.000 0.021 0.000 0.636 34 D CB -0.263 40.545 40.800 0.013 0.000 1.028 34 D HN 0.302 8.663 8.370 -0.015 0.000 0.419 35 E N -7.984 112.235 120.200 0.033 0.000 2.586 35 E HA -0.438 3.926 4.350 0.023 0.000 0.259 35 E C -1.661 174.951 176.600 0.019 0.000 1.107 35 E CA 1.379 57.798 56.400 0.032 0.000 0.754 35 E CB -1.681 28.049 29.700 0.050 0.000 1.335 35 E HN 0.365 8.744 8.360 0.032 0.000 0.411 36 R N -4.862 115.649 120.500 0.018 0.000 2.744 36 R HA 0.499 5.065 4.340 -0.006 -0.229 0.279 36 R C -1.236 175.060 176.300 -0.008 0.000 0.977 36 R CA -2.860 53.244 56.100 0.006 0.000 0.906 36 R CB 3.619 33.932 30.300 0.022 0.000 1.197 36 R HN -0.227 7.911 8.270 0.037 0.154 0.463 37 V N 2.950 122.846 119.914 -0.030 0.000 2.432 37 V HA 0.552 4.837 4.120 -0.051 -0.195 0.275 37 V C -1.600 174.479 176.094 -0.024 0.000 1.043 37 V CA 0.086 62.359 62.300 -0.045 0.000 0.925 37 V CB 0.745 32.525 31.823 -0.072 0.000 0.985 37 V HN 0.028 8.203 8.190 -0.026 0.000 0.466 38 L N 7.230 128.431 121.223 -0.037 0.000 2.341 38 L HA 0.726 5.249 4.340 0.030 -0.165 0.267 38 L C -0.936 175.918 176.870 -0.026 0.000 1.009 38 L CA -1.914 52.917 54.840 -0.015 0.000 0.819 38 L CB 4.550 46.587 42.059 -0.038 0.000 1.323 38 L HN 0.952 9.143 8.230 -0.064 0.000 0.425 39 V N 2.030 121.962 119.914 0.030 0.000 2.485 39 V HA -0.230 4.002 4.120 -0.006 -0.116 0.287 39 V C 0.233 176.337 176.094 0.016 0.000 1.022 39 V CA 1.201 63.520 62.300 0.032 0.000 1.067 39 V CB -1.055 30.831 31.823 0.105 0.000 0.967 39 V HN 0.592 8.836 8.190 0.091 0.000 0.479 40 A N 10.226 133.056 122.820 0.017 0.000 1.943 40 A HA 0.156 4.471 4.320 -0.009 0.000 0.213 40 A C -0.891 176.799 177.584 0.177 0.000 1.181 40 A CA 1.506 53.568 52.037 0.041 0.000 0.653 40 A CB 1.417 20.426 19.000 0.016 0.000 0.833 40 A HN 0.801 8.847 8.150 0.017 0.115 0.451 41 F N -4.618 115.326 119.950 -0.009 0.000 2.719 41 F HA 0.291 4.970 4.527 0.015 -0.143 0.309 41 F C -1.453 174.359 175.800 0.021 0.000 1.138 41 F CA -0.039 57.965 58.000 0.008 0.000 0.943 41 F CB 3.074 42.075 39.000 0.001 0.000 1.304 41 F HN -0.532 7.868 8.300 0.166 0.000 0.445 42 G N 1.117 109.701 108.800 -0.361 0.000 2.559 42 G HA2 -0.143 3.919 3.960 -0.020 0.000 0.202 42 G HA3 -0.143 3.820 3.960 0.005 0.000 0.202 42 G C -1.678 173.091 174.900 -0.219 0.000 0.992 42 G CA 0.244 45.260 45.100 -0.140 0.000 0.764 42 G HN 0.185 7.741 8.290 -1.223 0.000 0.525 43 Q N -0.474 119.115 119.800 -0.352 0.000 2.349 43 Q HA -0.008 4.252 4.340 -0.133 0.000 0.287 43 Q C -0.014 175.862 176.000 -0.206 0.000 1.044 43 Q CA -0.048 55.614 55.803 -0.235 0.000 0.918 43 Q CB 0.011 28.609 28.738 -0.233 0.000 1.242 43 Q HN -0.516 7.434 8.270 -0.534 0.000 0.405 44 R N 2.447 122.880 120.500 -0.112 0.000 2.115 44 R HA -0.093 4.203 4.340 -0.072 0.000 0.226 44 R C 0.027 176.285 176.300 -0.071 0.000 1.100 44 R CA 2.082 58.136 56.100 -0.076 0.000 0.980 44 R CB 0.179 30.451 30.300 -0.048 0.000 0.875 44 R HN 0.437 8.654 8.270 -0.088 0.000 0.445 45 D N -7.185 113.170 120.400 -0.074 0.000 1.927 45 D HA 0.059 4.670 4.640 -0.047 0.000 0.390 45 D C -0.237 176.032 176.300 -0.053 0.000 1.045 45 D CA 1.396 55.365 54.000 -0.052 0.000 0.947 45 D CB 1.411 42.194 40.800 -0.027 0.000 1.818 45 D HN -0.094 8.206 8.370 -0.082 0.021 0.543 46 G N 0.335 109.106 108.800 -0.050 0.000 4.242 46 G HA2 -0.031 3.900 3.960 -0.049 0.000 0.159 46 G HA3 -0.031 3.923 3.960 -0.010 0.000 0.159 46 G C -0.297 174.607 174.900 0.005 0.000 0.921 46 G CA 0.503 45.586 45.100 -0.028 0.000 0.910 46 G HN -0.240 8.020 8.290 -0.049 0.000 0.419 47 I N -1.754 118.822 120.570 0.011 0.000 3.518 47 I HA -0.197 4.045 4.170 0.121 0.000 0.305 47 I C -1.561 174.569 176.117 0.022 0.000 1.204 47 I CA 0.421 61.754 61.300 0.055 0.000 1.211 47 I CB -2.384 35.629 38.000 0.021 0.000 1.018 47 I HN -0.007 8.199 8.210 -0.007 0.000 0.500 48 R N -2.135 118.391 120.500 0.044 0.000 2.716 48 R HA 0.179 4.359 4.340 -0.267 0.000 0.186 48 R C -0.023 176.405 176.300 0.214 0.000 0.830 48 R CA 0.240 56.346 56.100 0.011 0.000 1.059 48 R CB 2.680 32.960 30.300 -0.033 0.000 1.531 48 R HN -0.042 8.152 8.270 0.057 0.111 0.633 49 V N -2.404 117.576 119.914 0.111 0.000 2.788 49 V HA -0.320 3.986 4.120 0.088 -0.133 0.307 49 V C 1.021 177.198 176.094 0.138 0.000 1.069 49 V CA 0.850 63.207 62.300 0.095 0.000 1.173 49 V CB -0.371 31.469 31.823 0.028 0.000 0.925 49 V HN -0.705 7.507 8.190 0.036 0.000 0.492 50 G N 5.400 114.250 108.800 0.084 0.000 2.234 50 G HA2 -0.486 3.479 3.960 0.008 0.000 0.260 50 G HA3 -0.486 3.471 3.960 -0.005 0.000 0.260 50 G C -0.480 174.412 174.900 -0.013 0.000 0.987 50 G CA 0.515 45.629 45.100 0.023 0.000 0.625 50 G HN 0.493 8.820 8.290 0.063 0.000 0.532 51 H N 1.364 120.465 119.070 0.052 0.000 2.757 51 H HA -0.022 4.633 4.556 0.042 -0.074 0.370 51 H C -1.450 173.940 175.328 0.104 0.000 1.172 51 H CA 2.399 58.497 56.048 0.082 0.000 1.426 51 H CB 0.477 30.325 29.762 0.143 0.000 1.438 51 H HN -0.626 7.788 8.280 0.354 0.078 0.612 52 A N -0.376 122.561 122.820 0.196 0.000 2.386 52 A HA 0.735 5.274 4.320 0.096 -0.161 0.311 52 A C -1.711 175.980 177.584 0.178 0.000 1.068 52 A CA -1.941 50.172 52.037 0.127 0.000 0.743 52 A CB 3.013 22.045 19.000 0.054 0.000 1.258 52 A HN 1.054 9.313 8.150 0.182 0.000 0.429 53 V N 1.708 121.689 119.914 0.111 0.000 2.843 53 V HA -0.237 3.988 4.120 0.175 0.000 0.305 53 V C -0.374 175.773 176.094 0.088 0.000 1.065 53 V CA 2.065 64.423 62.300 0.097 0.000 1.116 53 V CB -0.199 31.625 31.823 0.001 0.000 0.968 53 V HN 0.338 8.562 8.190 0.058 0.000 0.487 54 L N 2.548 123.833 121.223 0.103 0.000 2.815 54 L HA 0.283 4.653 4.340 0.051 0.000 0.241 54 L C -0.791 176.117 176.870 0.063 0.000 1.047 54 L CA 0.106 54.989 54.840 0.073 0.000 0.939 54 L CB 2.089 44.193 42.059 0.076 0.000 1.490 54 L HN 0.740 9.054 8.230 0.140 0.000 0.510 55 A N -3.094 119.774 122.820 0.080 0.000 2.606 55 A HA 0.740 5.224 4.320 0.049 -0.135 0.293 55 A C -2.567 175.066 177.584 0.082 0.000 1.082 55 A CA -0.930 51.148 52.037 0.069 0.000 0.685 55 A CB 3.743 22.784 19.000 0.069 0.000 1.284 55 A HN -0.078 8.137 8.150 0.108 0.000 0.408 56 I N -1.115 119.508 120.570 0.087 0.000 2.533 56 I HA 0.571 4.966 4.170 0.122 -0.152 0.290 56 I C -0.098 176.106 176.117 0.144 0.000 1.056 56 I CA -1.268 60.110 61.300 0.130 0.000 1.057 56 I CB 3.773 41.885 38.000 0.187 0.000 1.240 56 I HN 0.341 8.593 8.210 0.069 0.000 0.423 57 N N 7.141 125.926 118.700 0.142 0.000 2.644 57 N HA -0.419 4.385 4.740 0.107 0.000 0.248 57 N C -0.271 175.296 175.510 0.094 0.000 1.150 57 N CA 1.377 54.500 53.050 0.121 0.000 0.727 57 N CB -1.595 36.976 38.487 0.140 0.000 1.091 57 N HN 1.217 9.573 8.380 0.140 0.108 0.556 58 G N -5.055 103.796 108.800 0.084 0.000 2.213 58 G HA2 -0.467 3.530 3.960 0.062 0.000 0.226 58 G HA3 -0.467 3.528 3.960 0.058 0.000 0.226 58 G C -0.394 174.537 174.900 0.051 0.000 0.992 58 G CA -0.302 44.836 45.100 0.063 0.000 0.632 58 G HN 0.180 8.462 8.290 0.092 0.063 0.511 59 M N 3.551 123.182 119.600 0.051 0.000 2.350 59 M HA -0.201 4.290 4.480 0.019 0.000 0.338 59 M C -1.024 175.289 176.300 0.023 0.000 1.559 59 M CA 0.411 55.726 55.300 0.024 0.000 1.217 59 M CB -0.364 32.233 32.600 -0.005 0.000 1.808 59 M HN -0.148 8.020 8.290 0.070 0.164 0.458 60 D N 5.286 125.700 120.400 0.022 0.000 2.472 60 D HA -0.174 4.645 4.640 0.031 -0.159 0.248 60 D C -0.127 176.181 176.300 0.014 0.000 1.174 60 D CA 0.656 54.670 54.000 0.023 0.000 0.883 60 D CB 0.566 41.379 40.800 0.020 0.000 1.149 60 D HN 0.084 8.467 8.370 0.021 0.000 0.488 61 V N -0.988 118.936 119.914 0.016 0.000 2.555 61 V HA 0.014 4.208 4.120 -0.003 -0.076 0.286 61 V C 0.400 176.511 176.094 0.028 0.000 1.044 61 V CA -0.669 61.637 62.300 0.010 0.000 1.026 61 V CB 0.544 32.367 31.823 0.000 0.000 0.981 61 V HN -0.022 8.072 8.190 0.025 0.112 0.480 62 N N 7.024 125.754 118.700 0.050 0.000 2.892 62 N HA -0.130 4.642 4.740 0.053 0.000 0.300 62 N C 0.440 176.021 175.510 0.118 0.000 1.211 62 N CA -0.903 52.194 53.050 0.079 0.000 1.158 62 N CB -1.421 37.118 38.487 0.087 0.000 1.455 62 N HN 0.273 8.592 8.380 0.053 0.092 0.524 63 G N 4.600 113.439 108.800 0.064 0.000 5.260 63 G HA2 -0.494 3.484 3.960 0.031 0.000 0.276 63 G HA3 -0.494 3.565 3.960 0.069 -0.058 0.276 63 G C 0.067 174.964 174.900 -0.005 0.000 1.357 63 G CA 1.980 47.107 45.100 0.045 0.000 1.008 63 G HN 0.479 8.749 8.290 0.045 0.047 0.777 64 R N 1.101 121.568 120.500 -0.055 0.000 2.566 64 R HA 0.382 4.620 4.340 -0.171 0.000 0.388 64 R C -1.376 174.627 176.300 -0.495 0.000 0.989 64 R CA -1.120 54.823 56.100 -0.261 0.000 1.164 64 R CB 1.307 31.410 30.300 -0.329 0.000 1.459 64 R HN -0.067 8.194 8.270 0.060 0.045 0.553 65 Y N -0.606 119.670 120.300 -0.040 0.000 2.524 65 Y HA 0.867 5.539 4.550 -0.075 -0.167 0.344 65 Y C 0.240 176.075 175.900 -0.107 0.000 1.012 65 Y CA -2.080 55.978 58.100 -0.070 0.000 1.068 65 Y CB 3.368 41.794 38.460 -0.057 0.000 1.249 65 Y HN -0.170 8.049 8.280 0.111 0.127 0.468 66 T N -1.117 113.410 114.554 -0.045 0.000 2.667 66 T HA 0.044 4.320 4.350 -0.124 0.000 0.305 66 T C 1.034 175.699 174.700 -0.058 0.000 1.022 66 T CA -1.968 60.043 62.100 -0.148 0.000 0.995 66 T CB 1.101 69.716 68.868 -0.423 0.000 1.026 66 T HN 0.449 8.545 8.240 -0.064 0.105 0.527 67 A N 0.191 122.973 122.820 -0.064 0.000 1.940 67 A HA -0.298 4.012 4.320 -0.017 0.000 0.219 67 A C 0.720 178.279 177.584 -0.042 0.000 1.176 67 A CA 2.717 54.734 52.037 -0.034 0.000 0.631 67 A CB -0.304 18.682 19.000 -0.023 0.000 0.814 67 A HN 0.500 8.600 8.150 -0.083 0.000 0.446 68 D N -2.569 117.790 120.400 -0.068 0.000 2.149 68 D HA -0.112 4.507 4.640 -0.035 0.000 0.201 68 D C 1.062 177.331 176.300 -0.051 0.000 0.972 68 D CA 0.552 54.519 54.000 -0.055 0.000 0.835 68 D CB 0.642 41.406 40.800 -0.060 0.000 0.966 68 D HN -0.238 8.061 8.370 -0.104 0.009 0.476 69 G N -3.021 105.747 108.800 -0.053 0.000 2.198 69 G HA2 -0.304 3.739 3.960 0.007 0.000 0.156 69 G HA3 -0.304 3.624 3.960 -0.053 0.000 0.156 69 G C -0.378 174.562 174.900 0.067 0.000 1.012 69 G CA -0.401 44.690 45.100 -0.015 0.000 0.692 69 G HN -0.473 7.675 8.290 -0.087 0.090 0.492 70 K N 0.834 121.231 120.400 -0.005 0.000 2.401 70 K HA -0.027 4.353 4.320 0.099 0.000 0.278 70 K C -0.383 176.277 176.600 0.100 0.000 1.018 70 K CA -0.904 55.403 56.287 0.033 0.000 0.981 70 K CB 0.293 32.743 32.500 -0.084 0.000 0.933 70 K HN -0.331 7.846 8.250 -0.121 0.000 0.477 71 E N 4.604 124.896 120.200 0.153 0.000 2.366 71 E HA -0.171 4.106 4.350 -0.346 -0.135 0.266 71 E C 1.406 177.966 176.600 -0.067 0.000 1.015 71 E CA 0.674 57.023 56.400 -0.086 0.000 0.906 71 E CB 0.401 30.038 29.700 -0.105 0.000 0.979 71 E HN 0.542 9.003 8.360 0.167 0.000 0.443 72 V N 8.122 127.951 119.914 -0.141 0.000 2.392 72 V HA -0.445 3.710 4.120 0.059 0.000 0.249 72 V C 1.166 177.267 176.094 0.013 0.000 1.059 72 V CA 4.542 66.826 62.300 -0.027 0.000 1.051 72 V CB -0.158 31.619 31.823 -0.078 0.000 0.658 72 V HN 0.891 8.797 8.190 -0.285 0.113 0.455 73 L N -2.366 118.820 121.223 -0.061 0.000 2.056 73 L HA -0.389 3.902 4.340 -0.082 0.000 0.207 73 L C 2.351 179.201 176.870 -0.033 0.000 1.078 73 L CA 3.322 58.123 54.840 -0.065 0.000 0.749 73 L CB -0.807 41.201 42.059 -0.084 0.000 0.901 73 L HN 0.074 8.232 8.230 -0.119 0.000 0.433 74 E N -0.725 119.478 120.200 0.005 0.000 2.107 74 E HA -0.339 4.012 4.350 0.002 0.000 0.191 74 E C 2.338 178.990 176.600 0.087 0.000 0.982 74 E CA 2.787 59.207 56.400 0.033 0.000 0.809 74 E CB -0.237 29.491 29.700 0.047 0.000 0.756 74 E HN -0.593 7.765 8.360 -0.004 0.000 0.459 75 Y N 1.136 121.424 120.300 -0.021 0.000 2.128 75 Y HA -0.400 4.158 4.550 0.014 0.000 0.284 75 Y C 0.817 176.728 175.900 0.019 0.000 1.154 75 Y CA 3.423 61.525 58.100 0.004 0.000 1.149 75 Y CB 0.117 38.582 38.460 0.010 0.000 0.976 75 Y HN -0.054 8.355 8.280 0.216 0.000 0.505 76 L N -6.450 114.804 121.223 0.053 0.000 2.179 76 L HA -0.187 4.149 4.340 -0.006 0.000 0.208 76 L C 2.380 179.193 176.870 -0.094 0.000 1.096 76 L CA 1.367 56.185 54.840 -0.036 0.000 0.779 76 L CB 0.374 42.391 42.059 -0.070 0.000 0.922 76 L HN -0.138 8.169 8.230 0.127 0.000 0.443 77 G N -2.414 106.332 108.800 -0.090 0.000 2.422 77 G HA2 -0.367 3.539 3.960 -0.090 0.000 0.218 77 G HA3 -0.367 3.607 3.960 -0.057 -0.048 0.218 77 G C -0.533 174.379 174.900 0.020 0.000 1.140 77 G CA 0.642 45.714 45.100 -0.046 0.000 0.775 77 G HN -0.222 7.854 8.290 -0.066 0.174 0.545 78 N N 1.564 120.243 118.700 -0.035 0.000 2.434 78 N HA 0.068 4.737 4.740 -0.118 0.000 0.268 78 N C -0.045 175.333 175.510 -0.220 0.000 1.256 78 N CA -2.754 50.231 53.050 -0.108 0.000 0.914 78 N CB 0.684 39.119 38.487 -0.086 0.000 1.088 78 N HN -0.481 7.865 8.380 -0.029 0.016 0.478 79 P HA -0.037 3.410 4.420 -1.622 0.000 0.229 79 P C 0.437 177.498 177.300 -0.399 0.000 1.160 79 P CA 1.368 63.890 63.100 -0.964 0.000 0.777 79 P CB 0.101 31.121 31.700 -1.134 0.000 0.814 80 A N -0.846 121.838 122.820 -0.226 0.000 2.178 80 A HA -0.180 4.075 4.320 -0.108 0.000 0.218 80 A C 1.004 178.534 177.584 -0.090 0.000 1.157 80 A CA 2.057 54.020 52.037 -0.124 0.000 0.689 80 A CB -0.525 18.419 19.000 -0.093 0.000 0.787 80 A HN -0.094 8.186 8.150 -0.219 -0.261 0.465 81 N N -4.023 114.619 118.700 -0.097 0.000 2.377 81 N HA 0.188 4.882 4.740 -0.078 0.000 0.259 81 N C -0.835 174.720 175.510 0.075 0.000 1.332 81 N CA -1.079 51.910 53.050 -0.102 0.000 0.877 81 N CB 0.495 38.786 38.487 -0.328 0.000 1.299 81 N HN -0.459 7.661 8.380 -0.126 0.184 0.501 82 Y N 1.594 121.906 120.300 0.019 0.000 2.114 82 Y HA -0.036 4.718 4.550 0.340 0.000 0.284 82 Y C -0.856 175.097 175.900 0.089 0.000 1.143 82 Y CA 1.352 59.554 58.100 0.169 0.000 1.135 82 Y CB -2.390 36.172 38.460 0.170 0.000 0.980 82 Y HN -0.696 7.589 8.280 0.157 0.090 0.499 83 P HA 0.152 4.744 4.420 0.009 -0.167 0.276 83 P C -1.037 176.295 177.300 0.053 0.000 1.253 83 P CA -0.089 63.048 63.100 0.061 0.000 0.766 83 P CB -0.496 31.231 31.700 0.046 0.000 0.845 84 V N -1.103 118.842 119.914 0.052 0.000 3.202 84 V HA 0.557 4.718 4.120 0.069 0.000 0.306 84 V C -2.363 173.794 176.094 0.105 0.000 1.283 84 V CA -1.961 60.386 62.300 0.080 0.000 1.065 84 V CB 3.536 35.420 31.823 0.101 0.000 1.079 84 V HN 0.664 8.871 8.190 0.028 0.000 0.448 85 S N 0.322 116.097 115.700 0.125 0.000 2.521 85 S HA 0.759 5.505 4.470 0.186 -0.164 0.295 85 S C -1.309 173.397 174.600 0.177 0.000 1.098 85 S CA -0.831 57.461 58.200 0.153 0.000 0.999 85 S CB 1.923 65.185 63.200 0.103 0.000 1.034 85 S HN 0.069 8.452 8.310 0.120 0.000 0.483 86 I N 2.337 123.050 120.570 0.239 0.000 2.730 86 I HA 0.601 4.990 4.170 0.126 -0.144 0.298 86 I C -1.718 174.563 176.117 0.275 0.000 1.089 86 I CA -1.404 59.998 61.300 0.169 0.000 1.041 86 I CB 4.449 42.406 38.000 -0.072 0.000 1.235 86 I HN 1.035 9.444 8.210 0.331 0.000 0.423 87 R N 1.861 122.510 120.500 0.248 0.000 2.494 87 R HA 0.397 4.967 4.340 0.383 0.000 0.305 87 R C -1.805 174.717 176.300 0.370 0.000 0.959 87 R CA -1.235 55.045 56.100 0.301 0.000 0.864 87 R CB 2.342 32.741 30.300 0.165 0.000 1.159 87 R HN 0.777 9.052 8.270 0.172 0.099 0.446 88 F N -0.565 119.424 119.950 0.065 0.000 2.686 88 F HA 0.965 5.611 4.527 0.042 -0.093 0.311 88 F C -2.168 173.686 175.800 0.088 0.000 1.128 88 F CA -2.407 55.629 58.000 0.061 0.000 0.946 88 F CB 3.432 42.461 39.000 0.047 0.000 1.336 88 F HN 0.170 8.691 8.300 0.369 0.000 0.457 89 G N -2.786 106.041 108.800 0.044 0.000 2.341 89 G HA2 0.133 4.053 3.960 -0.067 0.000 0.299 89 G HA3 0.133 4.073 3.960 -0.033 0.000 0.299 89 G C -2.494 172.442 174.900 0.061 0.000 1.274 89 G CA 0.523 45.622 45.100 -0.001 0.000 0.853 89 G HN 0.387 8.803 8.290 0.210 0.000 0.493 90 R N 0.334 120.808 120.500 -0.043 0.000 2.590 90 R HA 0.164 4.315 4.340 -0.316 0.000 0.274 90 R C -1.271 174.975 176.300 -0.090 0.000 1.061 90 R CA -1.617 54.391 56.100 -0.154 0.000 1.081 90 R CB -1.197 29.023 30.300 -0.134 0.000 0.984 90 R HN 0.223 8.470 8.270 -0.038 0.000 0.448 91 P HA 0.014 4.417 4.420 -0.028 0.000 0.273 91 P C -0.349 176.919 177.300 -0.054 0.000 1.250 91 P CA -0.031 63.040 63.100 -0.049 0.000 0.793 91 P CB 0.832 32.509 31.700 -0.038 0.000 1.011 92 R N -2.917 117.559 120.500 -0.039 0.000 3.416 92 R HA -0.350 3.971 4.340 -0.032 0.000 0.263 92 R C 0.446 176.698 176.300 -0.081 0.000 1.053 92 R CA 0.568 56.643 56.100 -0.041 0.000 0.705 92 R CB -1.531 28.755 30.300 -0.024 0.000 1.124 92 R HN 0.277 8.531 8.270 -0.027 0.000 0.444 93 L N -3.249 117.913 121.223 -0.102 0.000 2.081 93 L HA -0.226 3.975 4.340 -0.232 0.000 0.212 93 L C -0.359 176.376 176.870 -0.226 0.000 1.080 93 L CA 2.385 57.119 54.840 -0.177 0.000 0.754 93 L CB 0.198 42.182 42.059 -0.125 0.000 0.893 93 L HN 0.326 8.496 8.230 -0.072 0.017 0.433 94 T N -5.515 108.966 114.554 -0.121 0.000 2.853 94 T HA 0.340 4.825 4.350 -0.080 -0.183 0.311 94 T C 0.717 175.400 174.700 -0.028 0.000 1.307 94 T CA -1.107 60.948 62.100 -0.076 0.000 1.019 94 T CB 2.183 71.015 68.868 -0.061 0.000 1.264 94 T HN -0.782 7.398 8.240 -0.081 0.011 0.497 95 S N 1.328 117.027 115.700 -0.001 0.000 2.469 95 S HA -0.289 4.184 4.470 0.004 0.000 0.238 95 S C -0.990 173.613 174.600 0.006 0.000 0.998 95 S CA 2.849 61.053 58.200 0.007 0.000 0.957 95 S CB 0.236 63.447 63.200 0.020 0.000 0.764 95 S HN 0.468 8.785 8.310 0.012 0.000 0.514 96 N N 0.000 118.702 118.700 0.004 0.000 1.763 96 N HA 0.000 4.745 4.740 0.008 0.000 0.220 96 N CA 0.000 53.054 53.050 0.006 0.000 0.885 96 N CB 0.000 38.493 38.487 0.010 0.000 1.341 96 N HN 0.000 8.332 8.380 0.001 0.048 0.667