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 2ofg_1_X DATA FIRST_RESID 6 DATA SEQUENCE PLKTQQMQVG GMDCTSCKLK IEGSLERLKG VAEASVTVAT GRLTVTYDPK DATA SEQUENCE QVSEITIQER IAALGYTLAE PKSSVTLNGH KHPHSHREEG HSHSHGAGEF DATA SEQUENCE NLKQEL 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 6 P HA 0.000 4.419 4.420 -0.001 0.000 0.216 6 P C 0.000 177.301 177.300 0.002 0.000 1.155 6 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 6 P CB 0.000 31.702 31.700 0.003 0.000 0.726 7 L N 0.179 121.402 121.223 0.000 0.000 2.418 7 L HA 0.112 4.467 4.340 0.024 0.000 0.265 7 L C 0.020 176.860 176.870 -0.050 0.000 1.143 7 L CA -0.600 54.241 54.840 0.001 0.000 0.809 7 L CB 0.538 42.611 42.059 0.023 0.000 1.124 7 L HN -0.355 7.873 8.230 -0.004 0.000 0.456 8 K N 0.970 121.312 120.400 -0.095 0.000 2.144 8 K HA 0.102 4.351 4.320 -0.117 0.000 0.270 8 K C -1.095 175.315 176.600 -0.317 0.000 1.005 8 K CA -0.324 55.856 56.287 -0.179 0.000 0.932 8 K CB 1.625 34.023 32.500 -0.169 0.000 1.021 8 K HN 0.148 8.364 8.250 -0.057 0.000 0.462 9 T N 2.382 116.792 114.554 -0.240 0.000 2.829 9 T HA 0.713 5.053 4.350 -0.326 -0.185 0.280 9 T C -1.386 173.189 174.700 -0.209 0.000 0.999 9 T CA -1.915 60.042 62.100 -0.238 0.000 0.983 9 T CB 1.119 69.905 68.868 -0.137 0.000 0.968 9 T HN 0.016 8.153 8.240 -0.171 0.000 0.446 10 Q N 5.389 125.062 119.800 -0.210 0.000 2.578 10 Q HA 0.335 4.621 4.340 -0.090 0.000 0.284 10 Q C -2.827 173.129 176.000 -0.072 0.000 0.960 10 Q CA -0.949 54.775 55.803 -0.131 0.000 0.809 10 Q CB 2.764 31.423 28.738 -0.132 0.000 1.462 10 Q HN 0.845 8.978 8.270 -0.228 0.000 0.392 11 Q N 0.292 120.075 119.800 -0.029 0.000 2.375 11 Q HA 0.922 5.439 4.340 -0.009 -0.182 0.271 11 Q C -0.101 175.904 176.000 0.009 0.000 1.074 11 Q CA -0.953 54.844 55.803 -0.011 0.000 0.808 11 Q CB 3.106 31.834 28.738 -0.017 0.000 1.327 11 Q HN 0.329 8.583 8.270 -0.026 0.000 0.441 12 M N -0.240 119.369 119.600 0.015 0.000 2.706 12 M HA 0.540 5.139 4.480 0.024 -0.105 0.304 12 M C -1.392 174.913 176.300 0.008 0.000 1.217 12 M CA -1.194 54.118 55.300 0.020 0.000 0.922 12 M CB 3.402 36.020 32.600 0.030 0.000 1.637 12 M HN 0.865 9.161 8.290 0.010 0.000 0.492 13 Q N 0.190 119.996 119.800 0.010 0.000 2.299 13 Q HA 0.354 4.799 4.340 -0.000 -0.105 0.246 13 Q C -0.876 175.126 176.000 0.003 0.000 0.935 13 Q CA -0.428 55.378 55.803 0.005 0.000 0.887 13 Q CB 1.941 30.685 28.738 0.010 0.000 1.223 13 Q HN 0.388 8.556 8.270 0.016 0.112 0.439 14 V N 3.393 123.303 119.914 -0.007 0.000 2.656 14 V HA 0.345 4.588 4.120 -0.012 -0.131 0.307 14 V C -0.098 175.989 176.094 -0.011 0.000 1.051 14 V CA -1.779 60.507 62.300 -0.022 0.000 0.893 14 V CB 2.290 34.078 31.823 -0.060 0.000 0.999 14 V HN 0.296 8.481 8.190 -0.009 0.000 0.426 15 G N 2.293 111.102 108.800 0.016 0.000 2.985 15 G HA2 0.055 4.052 3.960 0.062 0.000 0.209 15 G HA3 0.055 4.093 3.960 0.130 0.000 0.209 15 G C -1.125 173.846 174.900 0.118 0.000 1.165 15 G CA 0.272 45.419 45.100 0.080 0.000 0.776 15 G HN 0.723 8.941 8.290 0.019 0.083 0.541 16 G N -0.696 108.056 108.800 -0.079 0.000 3.178 16 G HA2 -0.054 3.895 3.960 -0.017 0.000 0.134 16 G HA3 -0.054 3.819 3.960 -0.144 0.000 0.134 16 G C -1.908 172.720 174.900 -0.453 0.000 1.143 16 G CA -0.193 44.783 45.100 -0.206 0.000 1.487 16 G HN -0.368 7.768 8.290 -0.154 0.061 0.711 17 M N 0.508 119.511 119.600 -0.996 0.000 4.027 17 M HA -0.282 3.796 4.480 -0.670 0.000 0.157 17 M C -0.565 175.579 176.300 -0.261 0.000 1.529 17 M CA -0.635 54.315 55.300 -0.584 0.000 1.091 17 M CB -0.683 31.717 32.600 -0.334 0.000 1.345 17 M HN 0.070 7.034 8.290 -2.210 0.000 0.214 18 D N 3.125 123.441 120.400 -0.140 0.000 2.892 18 D HA -0.177 4.461 4.640 -0.004 0.000 0.229 18 D C 0.192 176.479 176.300 -0.023 0.000 1.124 18 D CA -0.345 53.648 54.000 -0.013 0.000 1.060 18 D CB -1.508 39.336 40.800 0.074 0.000 1.182 18 D HN 0.569 8.849 8.370 -0.149 0.000 0.439 19 C N 0.189 119.462 119.300 -0.046 0.000 0.168 19 C HA -0.551 3.884 4.460 -0.041 0.000 0.017 19 C C 0.713 175.689 174.990 -0.024 0.000 0.171 19 C CA 3.419 62.418 59.018 -0.032 0.000 0.499 19 C CB -0.611 27.118 27.740 -0.018 0.000 3.212 19 C HN 0.629 8.704 8.230 -0.073 0.111 1.118 20 T N 1.333 115.880 114.554 -0.012 0.000 2.760 20 T HA -0.380 3.965 4.350 -0.009 0.000 0.269 20 T C 0.638 175.335 174.700 -0.004 0.000 1.047 20 T CA 3.863 65.959 62.100 -0.007 0.000 1.139 20 T CB -0.194 68.672 68.868 -0.003 0.000 0.855 20 T HN 0.142 8.376 8.240 -0.010 0.000 0.471 21 S N -1.515 114.185 115.700 -0.000 0.000 2.614 21 S HA 0.177 4.652 4.470 0.008 0.000 0.230 21 S C -1.047 173.558 174.600 0.009 0.000 0.952 21 S CA 0.504 58.709 58.200 0.008 0.000 0.949 21 S CB 0.469 63.679 63.200 0.018 0.000 0.786 21 S HN -0.387 7.890 8.310 -0.001 0.033 0.478 22 C N -1.414 117.881 119.300 -0.008 0.000 5.148 22 C HA 0.053 4.514 4.460 0.002 0.000 0.459 22 C C -0.715 174.248 174.990 -0.045 0.000 0.983 22 C CA 1.418 60.423 59.018 -0.021 0.000 2.456 22 C CB 1.003 28.715 27.740 -0.046 0.000 2.993 22 C HN -0.207 7.950 8.230 -0.014 0.065 0.393 23 K N 2.733 123.103 120.400 -0.050 0.000 2.074 23 K HA -0.385 3.899 4.320 -0.060 0.000 0.209 23 K C 1.354 177.939 176.600 -0.025 0.000 1.048 23 K CA 3.725 59.985 56.287 -0.045 0.000 0.926 23 K CB -0.696 31.780 32.500 -0.039 0.000 0.713 23 K HN 0.349 8.571 8.250 -0.046 0.000 0.444 24 L N -3.699 117.515 121.223 -0.016 0.000 2.042 24 L HA -0.279 4.176 4.340 -0.006 -0.118 0.210 24 L C 2.024 178.894 176.870 -0.001 0.000 1.076 24 L CA 3.007 57.844 54.840 -0.006 0.000 0.749 24 L CB -1.316 40.742 42.059 -0.002 0.000 0.893 24 L HN -0.174 8.055 8.230 -0.016 -0.009 0.432 25 K N -2.052 118.349 120.400 0.002 0.000 2.365 25 K HA -0.288 4.040 4.320 0.014 0.000 0.199 25 K C 1.168 177.775 176.600 0.012 0.000 1.045 25 K CA 2.576 58.870 56.287 0.012 0.000 0.962 25 K CB -0.469 32.047 32.500 0.026 0.000 0.759 25 K HN -0.561 7.584 8.250 -0.002 0.103 0.469 26 I N 0.346 120.915 120.570 -0.002 0.000 2.130 26 I HA -0.410 3.766 4.170 0.010 0.000 0.232 26 I C 1.710 177.831 176.117 0.006 0.000 1.064 26 I CA 1.102 62.402 61.300 0.000 0.000 1.338 26 I CB -0.650 37.340 38.000 -0.016 0.000 1.084 26 I HN -0.172 8.002 8.210 -0.013 0.028 0.404 27 E N 0.572 120.773 120.200 0.001 0.000 2.026 27 E HA -0.438 3.917 4.350 0.009 0.000 0.206 27 E C 2.836 179.441 176.600 0.009 0.000 1.028 27 E CA 3.433 59.836 56.400 0.005 0.000 0.845 27 E CB -0.308 29.391 29.700 -0.001 0.000 0.772 27 E HN 0.089 8.445 8.360 -0.006 0.000 0.462 28 G N -3.931 104.873 108.800 0.007 0.000 3.094 28 G HA2 -0.085 4.014 3.960 0.009 0.000 0.208 28 G HA3 -0.085 3.879 3.960 0.007 0.000 0.208 28 G C -0.205 174.702 174.900 0.011 0.000 1.189 28 G CA 0.899 46.004 45.100 0.008 0.000 0.856 28 G HN -0.272 8.021 8.290 0.004 0.000 0.510 29 S N 0.796 116.503 115.700 0.013 0.000 2.599 29 S HA 0.188 4.666 4.470 0.014 0.000 0.236 29 S C 1.795 176.405 174.600 0.016 0.000 1.077 29 S CA 0.673 58.882 58.200 0.015 0.000 0.906 29 S CB 0.698 63.909 63.200 0.018 0.000 0.804 29 S HN -0.352 7.735 8.310 0.013 0.231 0.497 30 L N 3.014 124.249 121.223 0.019 0.000 2.129 30 L HA -0.400 3.954 4.340 0.022 0.000 0.212 30 L C 2.441 179.325 176.870 0.023 0.000 1.087 30 L CA 3.412 58.266 54.840 0.023 0.000 0.757 30 L CB -0.640 41.438 42.059 0.032 0.000 0.896 30 L HN 0.396 8.637 8.230 0.018 0.000 0.434 31 E N -2.502 117.709 120.200 0.019 0.000 2.171 31 E HA -0.314 4.047 4.350 0.019 0.000 0.197 31 E C 1.251 177.859 176.600 0.014 0.000 0.997 31 E CA 2.564 58.974 56.400 0.016 0.000 0.810 31 E CB -0.415 29.292 29.700 0.013 0.000 0.738 31 E HN -0.222 8.149 8.360 0.017 0.000 0.467 32 R N -2.884 117.624 120.500 0.013 0.000 2.275 32 R HA -0.058 4.288 4.340 0.010 0.000 0.199 32 R C -0.248 176.059 176.300 0.010 0.000 0.989 32 R CA -0.209 55.897 56.100 0.011 0.000 1.016 32 R CB 0.478 30.784 30.300 0.010 0.000 0.918 32 R HN -0.380 7.750 8.270 0.014 0.149 0.473 33 L N -2.926 118.304 121.223 0.012 0.000 2.946 33 L HA -0.021 4.322 4.340 0.006 0.000 0.189 33 L C -0.635 176.241 176.870 0.009 0.000 1.249 33 L CA -0.574 54.271 54.840 0.009 0.000 1.098 33 L CB 0.560 42.625 42.059 0.009 0.000 2.064 33 L HN -0.353 7.679 8.230 0.015 0.207 0.522 34 K N -1.471 118.932 120.400 0.004 0.000 2.378 34 K HA 0.271 4.594 4.320 0.006 0.000 0.252 34 K C 0.261 176.861 176.600 -0.000 0.000 0.931 34 K CA -1.038 55.249 56.287 0.000 0.000 0.794 34 K CB 1.592 34.087 32.500 -0.009 0.000 1.181 34 K HN 0.326 8.576 8.250 -0.000 0.000 0.425 35 G N 2.624 111.430 108.800 0.010 0.000 2.435 35 G HA2 -0.495 3.480 3.960 0.024 0.000 0.245 35 G HA3 -0.495 3.690 3.960 -0.006 -0.228 0.245 35 G C -0.430 174.512 174.900 0.071 0.000 1.073 35 G CA 1.068 46.181 45.100 0.021 0.000 0.638 35 G HN 0.488 8.786 8.290 0.013 0.000 0.521 36 V N 1.410 121.372 119.914 0.081 0.000 2.963 36 V HA -0.395 3.848 4.120 0.205 0.000 0.306 36 V C -1.674 174.465 176.094 0.076 0.000 1.077 36 V CA 1.204 63.578 62.300 0.123 0.000 1.124 36 V CB 0.853 32.743 31.823 0.113 0.000 0.987 36 V HN -0.530 7.545 8.190 0.044 0.142 0.487 37 A N 6.545 129.406 122.820 0.067 0.000 2.048 37 A HA 0.288 4.628 4.320 0.033 0.000 0.197 37 A C -0.347 177.253 177.584 0.026 0.000 1.486 37 A CA 0.316 52.375 52.037 0.038 0.000 1.029 37 A CB 2.317 21.334 19.000 0.030 0.000 1.101 37 A HN 0.685 8.884 8.150 0.081 0.000 0.470 38 E N -2.696 117.518 120.200 0.024 0.000 2.433 38 E HA 0.430 4.787 4.350 0.012 0.000 0.273 38 E C -2.663 173.944 176.600 0.013 0.000 0.950 38 E CA -1.200 55.206 56.400 0.011 0.000 0.796 38 E CB 4.437 34.135 29.700 -0.002 0.000 1.330 38 E HN -0.370 8.009 8.360 0.031 0.000 0.455 39 A N 0.148 122.972 122.820 0.005 0.000 2.601 39 A HA 0.121 4.499 4.320 -0.003 -0.060 0.291 39 A C -2.031 175.549 177.584 -0.005 0.000 1.075 39 A CA 0.086 52.125 52.037 0.003 0.000 0.671 39 A CB 3.120 22.131 19.000 0.018 0.000 1.277 39 A HN 0.303 8.454 8.150 0.002 0.000 0.417 40 S N 0.080 115.774 115.700 -0.010 0.000 2.570 40 S HA 0.285 4.929 4.470 -0.011 -0.181 0.286 40 S C -1.534 173.057 174.600 -0.016 0.000 1.143 40 S CA 0.390 58.582 58.200 -0.013 0.000 0.921 40 S CB 2.232 65.424 63.200 -0.015 0.000 1.108 40 S HN 0.685 8.875 8.310 -0.009 0.115 0.456 41 V N 6.051 125.954 119.914 -0.018 0.000 2.924 41 V HA -0.110 3.996 4.120 -0.024 0.000 0.305 41 V C -0.726 175.355 176.094 -0.022 0.000 1.073 41 V CA 0.391 62.677 62.300 -0.023 0.000 1.098 41 V CB 1.051 32.857 31.823 -0.029 0.000 1.000 41 V HN 0.998 9.637 8.190 -0.017 -0.458 0.484 42 T N 9.582 124.122 114.554 -0.023 0.000 3.241 42 T HA 0.265 4.604 4.350 -0.018 0.000 0.387 42 T C -1.182 173.504 174.700 -0.023 0.000 1.451 42 T CA -0.931 61.157 62.100 -0.021 0.000 1.363 42 T CB -0.908 67.949 68.868 -0.018 0.000 1.074 42 T HN 0.681 8.813 8.240 -0.026 0.092 0.598 43 V N 4.354 124.254 119.914 -0.024 0.000 3.432 43 V HA -0.271 3.830 4.120 -0.032 0.000 0.304 43 V C 1.315 177.398 176.094 -0.019 0.000 1.107 43 V CA 0.777 63.062 62.300 -0.025 0.000 1.153 43 V CB -0.096 31.713 31.823 -0.023 0.000 1.072 43 V HN 0.089 8.266 8.190 -0.022 0.000 0.485 44 A N 1.326 124.135 122.820 -0.018 0.000 3.413 44 A HA -0.359 3.954 4.320 -0.012 0.000 0.268 44 A C -0.314 177.263 177.584 -0.012 0.000 1.128 44 A CA 1.886 53.915 52.037 -0.013 0.000 1.062 44 A CB -1.019 17.975 19.000 -0.010 0.000 1.121 44 A HN 0.726 8.863 8.150 -0.022 0.000 0.895 45 T N -6.023 108.522 114.554 -0.014 0.000 3.407 45 T HA 0.002 4.347 4.350 -0.009 0.000 0.308 45 T C 0.367 175.058 174.700 -0.015 0.000 0.919 45 T CA -0.776 61.317 62.100 -0.012 0.000 0.960 45 T CB 0.575 69.437 68.868 -0.010 0.000 1.193 45 T HN -0.343 7.797 8.240 -0.019 0.088 0.568 46 G N 2.111 110.898 108.800 -0.023 0.000 2.323 46 G HA2 -0.430 3.503 3.960 -0.045 0.000 0.292 46 G HA3 -0.430 3.516 3.960 -0.023 0.000 0.292 46 G C -1.656 173.228 174.900 -0.027 0.000 1.040 46 G CA 0.529 45.611 45.100 -0.030 0.000 0.942 46 G HN 0.019 8.294 8.290 -0.025 0.000 0.506 47 R N -2.249 118.236 120.500 -0.026 0.000 2.807 47 R HA 0.792 5.282 4.340 -0.017 -0.160 0.276 47 R C -1.918 174.368 176.300 -0.023 0.000 0.979 47 R CA -1.725 54.363 56.100 -0.020 0.000 0.928 47 R CB 4.597 34.888 30.300 -0.014 0.000 1.191 47 R HN -0.221 8.032 8.270 -0.028 0.000 0.471 48 L N 1.197 122.409 121.223 -0.017 0.000 2.410 48 L HA 0.389 4.717 4.340 -0.020 0.000 0.270 48 L C -1.951 174.913 176.870 -0.009 0.000 0.983 48 L CA -0.844 53.987 54.840 -0.015 0.000 0.822 48 L CB 4.796 46.847 42.059 -0.015 0.000 1.285 48 L HN 0.144 8.368 8.230 -0.011 0.000 0.409 49 T N 6.137 120.683 114.554 -0.014 0.000 2.882 49 T HA 0.459 4.950 4.350 -0.025 -0.157 0.287 49 T C -1.308 173.385 174.700 -0.012 0.000 0.992 49 T CA 0.569 62.656 62.100 -0.021 0.000 1.076 49 T CB 0.824 69.674 68.868 -0.030 0.000 0.961 49 T HN 0.713 8.834 8.240 -0.016 0.109 0.490 50 V N 5.491 125.393 119.914 -0.019 0.000 2.823 50 V HA 0.380 4.507 4.120 0.011 0.000 0.312 50 V C -2.701 173.327 176.094 -0.111 0.000 1.072 50 V CA -2.342 59.957 62.300 -0.001 0.000 0.937 50 V CB 3.993 35.886 31.823 0.116 0.000 1.013 50 V HN 1.140 9.303 8.190 -0.044 0.000 0.430 51 T N 10.339 124.847 114.554 -0.077 0.000 2.892 51 T HA 0.750 5.135 4.350 -0.281 -0.204 0.311 51 T C -1.360 173.320 174.700 -0.034 0.000 1.033 51 T CA -1.027 60.990 62.100 -0.138 0.000 0.991 51 T CB 0.470 69.291 68.868 -0.078 0.000 0.981 51 T HN 0.820 8.965 8.240 -0.002 0.094 0.457 52 Y N 3.709 124.009 120.300 -0.001 0.000 2.576 52 Y HA 0.471 5.021 4.550 -0.000 0.000 0.346 52 Y C -3.249 172.651 175.900 0.000 0.000 1.018 52 Y CA -3.586 54.514 58.100 -0.000 0.000 1.050 52 Y CB 2.469 40.929 38.460 0.000 0.000 1.280 52 Y HN 1.072 9.059 8.280 -0.489 0.000 0.474 53 D N 0.182 120.762 120.400 0.300 0.000 2.303 53 D HA 0.462 5.222 4.640 0.200 0.000 0.236 53 D C -1.036 175.358 176.300 0.157 0.000 1.068 53 D CA -3.461 50.660 54.000 0.202 0.000 0.830 53 D CB 3.132 43.990 40.800 0.098 0.000 1.109 53 D HN 0.113 8.510 8.370 0.247 0.121 0.496 54 P HA 0.073 4.431 4.420 -0.103 0.000 0.245 54 P C -0.012 177.288 177.300 -0.001 0.000 1.212 54 P CA 0.247 63.358 63.100 0.019 0.000 0.774 54 P CB 0.172 31.913 31.700 0.068 0.000 0.999 55 K N -2.752 117.659 120.400 0.019 0.000 2.589 55 K HA -0.153 4.171 4.320 0.007 0.000 0.192 55 K C 0.611 177.209 176.600 -0.004 0.000 1.029 55 K CA 1.430 57.722 56.287 0.009 0.000 1.031 55 K CB -0.643 31.867 32.500 0.018 0.000 0.821 55 K HN -0.271 8.229 8.250 0.042 -0.225 0.502 56 Q N -2.405 117.385 119.800 -0.018 0.000 2.399 56 Q HA 0.056 4.384 4.340 -0.020 0.000 0.181 56 Q C -1.726 174.246 176.000 -0.045 0.000 0.699 56 Q CA 0.635 56.423 55.803 -0.024 0.000 0.910 56 Q CB 3.251 31.980 28.738 -0.014 0.000 1.256 56 Q HN -0.318 7.806 8.270 -0.026 0.131 0.414 57 V N -0.339 119.533 119.914 -0.071 0.000 2.971 57 V HA 0.166 4.217 4.120 -0.114 0.000 0.281 57 V C -1.943 174.043 176.094 -0.180 0.000 1.470 57 V CA -0.537 61.700 62.300 -0.104 0.000 0.966 57 V CB 1.122 32.904 31.823 -0.068 0.000 1.156 57 V HN -0.240 7.911 8.190 -0.065 0.000 0.441 58 S N 5.753 121.281 115.700 -0.287 0.000 4.736 58 S HA -0.063 3.985 4.470 -0.704 0.000 0.170 58 S C 0.990 175.284 174.600 -0.510 0.000 1.074 58 S CA 0.463 58.280 58.200 -0.637 0.000 1.250 58 S CB 1.021 63.724 63.200 -0.828 0.000 1.772 58 S HN 0.252 8.425 8.310 -0.229 0.000 0.633 59 E N 3.519 123.511 120.200 -0.346 0.000 2.072 59 E HA -0.166 4.110 4.350 -0.122 0.000 0.191 59 E C 1.883 178.427 176.600 -0.093 0.000 0.985 59 E CA 3.036 59.339 56.400 -0.162 0.000 0.801 59 E CB -1.045 28.593 29.700 -0.103 0.000 0.750 59 E HN 0.239 8.394 8.360 -0.342 0.000 0.452 60 I N -1.217 119.296 120.570 -0.095 0.000 2.226 60 I HA -0.338 3.809 4.170 -0.038 0.000 0.245 60 I C 1.877 177.968 176.117 -0.042 0.000 1.100 60 I CA 3.156 64.423 61.300 -0.055 0.000 1.374 60 I CB -1.798 36.171 38.000 -0.051 0.000 1.057 60 I HN 0.039 8.176 8.210 -0.122 0.000 0.413 61 T N 1.876 116.396 114.554 -0.057 0.000 2.649 61 T HA -0.372 4.168 4.350 -0.019 -0.201 0.268 61 T C 2.406 177.103 174.700 -0.005 0.000 1.036 61 T CA 4.524 66.606 62.100 -0.030 0.000 1.157 61 T CB -0.602 68.241 68.868 -0.042 0.000 0.861 61 T HN 0.263 8.448 8.240 -0.092 0.000 0.445 62 I N -0.553 120.016 120.570 -0.002 0.000 2.500 62 I HA -0.279 3.907 4.170 0.027 0.000 0.252 62 I C 1.431 177.559 176.117 0.018 0.000 1.142 62 I CA 2.783 64.095 61.300 0.021 0.000 1.451 62 I CB -0.705 37.319 38.000 0.040 0.000 1.093 62 I HN -0.772 7.317 8.210 -0.025 0.106 0.430 63 Q N 1.440 121.244 119.800 0.007 0.000 2.079 63 Q HA -0.452 3.900 4.340 0.021 0.000 0.200 63 Q C 2.270 178.278 176.000 0.014 0.000 0.974 63 Q CA 3.884 59.694 55.803 0.011 0.000 0.840 63 Q CB -0.038 28.699 28.738 -0.000 0.000 0.898 63 Q HN -0.066 8.112 8.270 -0.006 0.088 0.430 64 E N -0.246 119.958 120.200 0.007 0.000 2.048 64 E HA -0.456 3.898 4.350 0.008 0.000 0.202 64 E C 2.628 179.240 176.600 0.020 0.000 1.021 64 E CA 3.322 59.727 56.400 0.009 0.000 0.825 64 E CB -0.322 29.380 29.700 0.003 0.000 0.756 64 E HN 0.526 8.774 8.360 -0.001 0.112 0.454 65 R N -2.348 118.166 120.500 0.024 0.000 2.066 65 R HA -0.147 4.212 4.340 0.032 0.000 0.232 65 R C 2.312 178.643 176.300 0.053 0.000 1.131 65 R CA 1.852 57.972 56.100 0.034 0.000 0.955 65 R CB -0.101 30.217 30.300 0.030 0.000 0.851 65 R HN -0.849 7.432 8.270 0.019 0.000 0.432 66 I N -2.165 118.438 120.570 0.056 0.000 2.353 66 I HA -0.313 3.927 4.170 0.117 0.000 0.248 66 I C 1.160 177.337 176.117 0.099 0.000 1.119 66 I CA 3.212 64.565 61.300 0.088 0.000 1.417 66 I CB 0.301 38.342 38.000 0.068 0.000 1.078 66 I HN 0.052 8.287 8.210 0.041 0.000 0.421 67 A N -0.155 122.700 122.820 0.059 0.000 1.897 67 A HA -0.093 4.255 4.320 0.047 0.000 0.215 67 A C 1.641 179.245 177.584 0.032 0.000 1.181 67 A CA 2.340 54.402 52.037 0.042 0.000 0.620 67 A CB -0.238 18.777 19.000 0.025 0.000 0.821 67 A HN 0.325 8.392 8.150 0.045 0.109 0.443 68 A N -3.519 119.321 122.820 0.032 0.000 2.223 68 A HA -0.006 4.322 4.320 0.014 0.000 0.222 68 A C -0.388 177.220 177.584 0.041 0.000 1.317 68 A CA 1.370 53.423 52.037 0.026 0.000 0.985 68 A CB -1.586 17.426 19.000 0.021 0.000 0.858 68 A HN -0.274 7.896 8.150 0.034 0.000 0.496 69 L N -5.450 115.810 121.223 0.062 0.000 3.327 69 L HA 0.126 4.492 4.340 0.044 0.000 0.299 69 L C 0.226 177.065 176.870 -0.052 0.000 1.201 69 L CA -0.757 54.129 54.840 0.077 0.000 1.059 69 L CB 1.094 43.300 42.059 0.245 0.000 1.488 69 L HN -0.669 7.470 8.230 0.065 0.130 0.609 70 G N -1.888 106.877 108.800 -0.059 0.000 2.159 70 G HA2 -0.339 3.571 3.960 -0.083 0.000 0.256 70 G HA3 -0.339 3.478 3.960 -0.238 0.000 0.256 70 G C -0.120 174.669 174.900 -0.185 0.000 0.977 70 G CA 0.606 45.614 45.100 -0.152 0.000 0.652 70 G HN -0.303 7.868 8.290 0.001 0.119 0.531 71 Y N 0.230 120.532 120.300 0.003 0.000 2.480 71 Y HA 0.168 4.721 4.550 0.004 0.000 0.323 71 Y C -0.914 174.989 175.900 0.004 0.000 1.267 71 Y CA -1.237 56.865 58.100 0.004 0.000 1.336 71 Y CB 2.082 40.545 38.460 0.005 0.000 1.361 71 Y HN -0.610 7.734 8.280 0.176 0.042 0.518 72 T N 0.702 115.380 114.554 0.207 0.000 2.918 72 T HA 0.437 4.837 4.350 0.084 0.000 0.286 72 T C -1.581 173.162 174.700 0.073 0.000 1.026 72 T CA -1.213 60.950 62.100 0.104 0.000 1.031 72 T CB 0.839 69.755 68.868 0.080 0.000 1.046 72 T HN -0.022 8.380 8.240 0.270 0.000 0.479 73 L N -1.902 119.351 121.223 0.049 0.000 2.424 73 L HA 1.106 5.660 4.340 0.027 -0.197 0.258 73 L C -1.963 174.924 176.870 0.029 0.000 0.995 73 L CA -2.171 52.690 54.840 0.034 0.000 0.821 73 L CB 4.011 46.090 42.059 0.033 0.000 1.383 73 L HN 0.181 8.440 8.230 0.047 0.000 0.410 74 A N 0.370 123.205 122.820 0.026 0.000 2.442 74 A HA 0.210 4.545 4.320 0.025 0.000 0.284 74 A C -2.679 174.922 177.584 0.029 0.000 1.058 74 A CA -0.124 51.928 52.037 0.025 0.000 0.738 74 A CB 2.285 21.298 19.000 0.021 0.000 1.242 74 A HN 0.733 8.897 8.150 0.023 0.000 0.421 75 E N 4.629 124.850 120.200 0.036 0.000 2.200 75 E HA 0.311 4.688 4.350 0.045 0.000 0.283 75 E C -0.704 175.920 176.600 0.039 0.000 1.015 75 E CA -3.713 52.716 56.400 0.047 0.000 0.819 75 E CB 1.691 31.436 29.700 0.075 0.000 1.081 75 E HN 0.319 8.699 8.360 0.034 0.000 0.397 76 P HA 0.207 4.640 4.420 0.022 0.000 0.220 76 P C -1.034 176.283 177.300 0.028 0.000 1.806 76 P CA -0.494 62.621 63.100 0.025 0.000 0.976 76 P CB -0.854 30.856 31.700 0.017 0.000 1.952 77 K N 1.852 122.274 120.400 0.035 0.000 2.280 77 K HA -0.302 4.050 4.320 0.053 0.000 0.202 77 K C 0.447 177.066 176.600 0.032 0.000 1.047 77 K CA 1.659 57.972 56.287 0.043 0.000 0.942 77 K CB 0.108 32.638 32.500 0.050 0.000 0.739 77 K HN -0.285 7.920 8.250 0.037 0.066 0.457 78 S N -3.089 112.625 115.700 0.023 0.000 3.319 78 S HA -0.239 4.239 4.470 0.014 0.000 0.319 78 S C -0.116 174.494 174.600 0.016 0.000 1.236 78 S CA 0.397 58.607 58.200 0.017 0.000 0.964 78 S CB -0.719 62.490 63.200 0.015 0.000 1.040 78 S HN 0.210 8.480 8.310 0.022 0.053 0.620 79 S N 0.314 116.025 115.700 0.019 0.000 3.033 79 S HA -0.036 4.447 4.470 0.021 0.000 0.258 79 S C 0.114 174.721 174.600 0.013 0.000 1.207 79 S CA 0.516 58.727 58.200 0.019 0.000 1.248 79 S CB -1.449 61.766 63.200 0.025 0.000 0.932 79 S HN -0.059 8.206 8.310 0.022 0.058 0.472 80 V N 3.158 123.078 119.914 0.010 0.000 2.740 80 V HA -0.032 4.090 4.120 0.003 0.000 0.303 80 V C -0.682 175.414 176.094 0.005 0.000 1.054 80 V CA 1.711 64.014 62.300 0.005 0.000 1.106 80 V CB 0.581 32.406 31.823 0.004 0.000 0.957 80 V HN -0.067 8.029 8.190 0.011 0.100 0.486 81 T N 8.542 123.096 114.554 -0.001 0.000 2.942 81 T HA 0.171 4.521 4.350 -0.000 0.000 0.327 81 T C -1.070 173.620 174.700 -0.015 0.000 1.360 81 T CA 0.046 62.144 62.100 -0.003 0.000 1.055 81 T CB 2.613 71.482 68.868 0.002 0.000 1.261 81 T HN 0.077 8.315 8.240 -0.004 0.000 0.485 82 L N 3.494 124.701 121.223 -0.026 0.000 2.542 82 L HA 0.315 4.626 4.340 -0.048 0.000 0.143 82 L C -0.507 176.315 176.870 -0.081 0.000 1.489 82 L CA 0.879 55.685 54.840 -0.057 0.000 0.981 82 L CB 0.177 42.193 42.059 -0.071 0.000 1.895 82 L HN -0.008 8.212 8.230 -0.017 0.000 0.488 83 N N -1.020 117.602 118.700 -0.131 0.000 2.732 83 N HA -0.154 4.438 4.740 -0.247 0.000 0.250 83 N C 0.417 175.750 175.510 -0.294 0.000 1.097 83 N CA 0.297 53.246 53.050 -0.169 0.000 0.812 83 N CB -0.278 38.222 38.487 0.023 0.000 1.148 83 N HN -0.051 8.256 8.380 -0.123 0.000 0.572 84 G N -2.862 105.764 108.800 -0.291 0.000 3.325 84 G HA2 -0.105 3.808 3.960 -0.079 0.000 0.242 84 G HA3 -0.105 3.783 3.960 -0.120 0.000 0.242 84 G C -0.624 174.177 174.900 -0.165 0.000 1.120 84 G CA -0.438 44.563 45.100 -0.166 0.000 1.778 84 G HN 0.317 8.376 8.290 -0.240 0.088 0.610 85 H N 0.266 119.358 119.070 0.037 0.000 2.895 85 H HA -0.216 4.368 4.556 0.047 0.000 0.371 85 H C 0.321 175.689 175.328 0.067 0.000 1.219 85 H CA 1.219 57.298 56.048 0.052 0.000 1.431 85 H CB 0.829 30.628 29.762 0.061 0.000 1.414 85 H HN -0.222 7.826 8.280 -0.223 0.098 0.617 86 K N -0.683 119.853 120.400 0.226 0.000 2.380 86 K HA 0.042 4.451 4.320 0.148 0.000 0.200 86 K C -0.747 176.014 176.600 0.269 0.000 1.201 86 K CA 0.185 56.585 56.287 0.189 0.000 0.916 86 K CB 1.196 33.793 32.500 0.163 0.000 1.187 86 K HN 0.473 8.876 8.250 0.254 0.000 0.498 87 H N -0.508 118.648 119.070 0.145 0.000 4.681 87 H HA -0.056 4.553 4.556 0.089 0.000 0.273 87 H C -2.344 173.115 175.328 0.217 0.000 0.577 87 H CA -1.306 54.823 56.048 0.135 0.000 0.730 87 H CB -0.127 29.698 29.762 0.104 0.000 0.982 87 H HN -0.314 8.086 8.280 0.200 0.000 0.312 88 P HA 0.158 4.487 4.420 -0.152 0.000 0.274 88 P C -1.565 175.845 177.300 0.183 0.000 1.237 88 P CA 0.390 63.435 63.100 -0.093 0.000 0.793 88 P CB 0.781 32.364 31.700 -0.196 0.000 0.977 89 H N -2.651 116.461 119.070 0.071 0.000 2.868 89 H HA 0.320 4.953 4.556 0.129 0.000 0.278 89 H C -1.353 174.026 175.328 0.086 0.000 1.454 89 H CA -0.736 55.375 56.048 0.106 0.000 1.145 89 H CB 1.440 31.271 29.762 0.115 0.000 1.808 89 H HN 0.705 8.776 8.280 -0.348 0.000 0.500 90 S N -0.424 115.418 115.700 0.238 0.000 2.538 90 S HA 0.091 4.708 4.470 0.245 0.000 0.280 90 S C -1.741 173.032 174.600 0.289 0.000 0.931 90 S CA -0.375 57.942 58.200 0.194 0.000 1.135 90 S CB 1.485 64.718 63.200 0.055 0.000 1.419 90 S HN 0.737 9.246 8.310 0.332 0.000 0.451 91 H N -0.095 119.008 119.070 0.054 0.000 2.876 91 H HA 0.676 5.254 4.556 0.037 0.000 0.284 91 H C -1.134 174.214 175.328 0.034 0.000 1.445 91 H CA 0.345 56.418 56.048 0.042 0.000 1.141 91 H CB 1.680 31.469 29.762 0.045 0.000 1.816 91 H HN 0.869 9.248 8.280 0.165 0.000 0.511 92 R N -0.828 119.712 120.500 0.066 0.000 3.340 92 R HA 0.480 4.875 4.340 0.093 0.000 0.264 92 R C -2.239 174.095 176.300 0.056 0.000 0.954 92 R CA -0.886 55.250 56.100 0.060 0.000 0.808 92 R CB 2.973 33.288 30.300 0.026 0.000 1.619 92 R HN 0.388 8.667 8.270 0.015 0.000 0.428 93 E N -0.909 119.318 120.200 0.046 0.000 3.841 93 E HA -0.021 4.346 4.350 0.028 0.000 0.328 93 E C -2.220 174.420 176.600 0.068 0.000 1.145 93 E CA 0.546 56.972 56.400 0.044 0.000 0.921 93 E CB 0.534 30.261 29.700 0.044 0.000 1.088 93 E HN 0.574 8.961 8.360 0.045 0.000 0.539 94 E N 3.122 123.368 120.200 0.077 0.000 2.513 94 E HA 0.045 4.554 4.350 0.266 0.000 0.159 94 E C -0.279 176.458 176.600 0.228 0.000 0.884 94 E CA 0.046 56.553 56.400 0.179 0.000 1.351 94 E CB 0.957 30.737 29.700 0.134 0.000 1.203 94 E HN 0.369 8.757 8.360 0.046 0.000 0.584 95 G N 3.067 111.906 108.800 0.065 0.000 3.084 95 G HA2 -0.139 3.862 3.960 0.068 0.000 0.254 95 G HA3 -0.139 3.823 3.960 0.002 0.000 0.254 95 G C -0.236 174.667 174.900 0.005 0.000 0.834 95 G CA 0.453 45.575 45.100 0.037 0.000 1.999 95 G HN -0.167 8.524 8.290 0.022 -0.388 0.611 96 H N 0.700 119.782 119.070 0.020 0.000 2.732 96 H HA 0.045 4.631 4.556 0.051 0.000 0.351 96 H C -0.369 174.966 175.328 0.012 0.000 1.090 96 H CA 1.357 57.428 56.048 0.038 0.000 1.431 96 H CB 0.632 30.427 29.762 0.055 0.000 1.447 96 H HN 0.006 8.436 8.280 0.378 0.076 0.582 97 S N 1.359 117.135 115.700 0.128 0.000 2.655 97 S HA 0.203 4.570 4.470 -0.172 0.000 0.266 97 S C -1.858 172.769 174.600 0.045 0.000 1.149 97 S CA -0.235 57.948 58.200 -0.027 0.000 0.818 97 S CB 0.811 63.994 63.200 -0.029 0.000 1.130 97 S HN 0.269 8.684 8.310 0.175 0.000 0.476 98 H N -0.506 118.591 119.070 0.046 0.000 2.832 98 H HA 0.352 4.931 4.556 0.040 0.000 0.259 98 H C -2.389 172.969 175.328 0.050 0.000 1.448 98 H CA -0.927 55.148 56.048 0.046 0.000 1.122 98 H CB 0.447 30.239 29.762 0.049 0.000 1.772 98 H HN 0.629 8.767 8.280 -0.238 0.000 0.491 99 S N 0.201 116.047 115.700 0.244 0.000 2.636 99 S HA 0.347 4.918 4.470 0.169 0.000 0.268 99 S C -1.569 173.182 174.600 0.252 0.000 1.159 99 S CA -0.350 57.959 58.200 0.182 0.000 0.815 99 S CB 3.529 66.778 63.200 0.082 0.000 1.130 99 S HN 0.828 9.326 8.310 0.314 0.000 0.471 100 H N -0.905 118.215 119.070 0.082 0.000 3.060 100 H HA 0.504 5.090 4.556 0.051 0.000 0.330 100 H C -2.158 173.195 175.328 0.041 0.000 1.305 100 H CA 0.037 56.121 56.048 0.060 0.000 1.209 100 H CB 1.920 31.722 29.762 0.066 0.000 1.913 100 H HN 0.943 9.313 8.280 0.150 0.000 0.534 101 G N 0.637 108.940 108.800 -0.829 0.000 2.429 101 G HA2 0.553 4.245 3.960 -0.446 0.000 0.300 101 G HA3 0.553 4.362 3.960 -0.251 0.000 0.300 101 G C -2.416 172.236 174.900 -0.413 0.000 1.598 101 G CA 0.200 44.997 45.100 -0.505 0.000 0.863 101 G HN 0.631 8.210 8.290 -1.184 0.000 0.614 102 A N -0.611 122.070 122.820 -0.232 0.000 2.586 102 A HA 1.112 5.380 4.320 -0.086 0.000 0.291 102 A C -0.473 177.091 177.584 -0.033 0.000 1.062 102 A CA -0.029 51.945 52.037 -0.105 0.000 0.666 102 A CB 1.973 20.932 19.000 -0.069 0.000 1.281 102 A HN 2.386 10.429 8.150 -0.180 0.000 0.421 103 G N -0.520 108.282 108.800 0.003 0.000 2.270 103 G HA2 0.455 4.449 3.960 0.058 0.000 0.295 103 G HA3 0.455 4.434 3.960 0.032 0.000 0.295 103 G C -1.620 173.315 174.900 0.059 0.000 1.732 103 G CA 0.212 45.336 45.100 0.040 0.000 0.909 103 G HN 0.620 8.911 8.290 0.001 0.000 0.730 104 E N 2.655 122.913 120.200 0.096 0.000 3.990 104 E HA 0.066 4.460 4.350 0.073 0.000 0.246 104 E C -1.428 175.238 176.600 0.110 0.000 1.179 104 E CA -0.786 55.663 56.400 0.082 0.000 1.287 104 E CB 0.660 30.385 29.700 0.043 0.000 1.241 104 E HN -0.069 8.362 8.360 0.118 0.000 0.406 105 F N 2.995 122.945 119.950 -0.001 0.000 2.678 105 F HA 0.049 4.577 4.527 0.001 0.000 0.358 105 F C -1.279 174.521 175.800 0.000 0.000 1.256 105 F CA -0.315 57.685 58.000 0.000 0.000 1.278 105 F CB -0.804 38.196 39.000 -0.000 0.000 1.681 105 F HN -0.044 8.421 8.300 0.275 0.000 0.661 106 N N 4.159 122.739 118.700 -0.200 0.000 2.518 106 N HA 0.161 4.835 4.740 -0.110 0.000 0.283 106 N C -1.403 173.913 175.510 -0.324 0.000 1.119 106 N CA 0.442 53.379 53.050 -0.188 0.000 0.983 106 N CB 1.008 39.434 38.487 -0.102 0.000 1.139 106 N HN -0.195 8.045 8.380 -0.150 0.050 0.465 107 L N -0.795 120.295 121.223 -0.223 0.000 2.549 107 L HA 0.572 4.801 4.340 -0.186 0.000 0.259 107 L C -1.572 175.241 176.870 -0.095 0.000 0.934 107 L CA -0.245 54.479 54.840 -0.192 0.000 0.865 107 L CB 2.128 44.033 42.059 -0.256 0.000 1.352 107 L HN 0.006 8.151 8.230 -0.141 0.000 0.410 108 K N 3.445 123.801 120.400 -0.073 0.000 2.555 108 K HA 0.252 4.552 4.320 -0.033 0.000 0.279 108 K C -1.890 174.688 176.600 -0.036 0.000 0.986 108 K CA -0.456 55.805 56.287 -0.043 0.000 0.880 108 K CB 3.164 35.643 32.500 -0.035 0.000 1.474 108 K HN 0.139 8.339 8.250 -0.084 0.000 0.433 109 Q N -0.237 119.548 119.800 -0.024 0.000 2.219 109 Q HA -0.059 4.269 4.340 -0.021 0.000 0.169 109 Q C 0.261 176.253 176.000 -0.013 0.000 0.701 109 Q CA 1.107 56.898 55.803 -0.019 0.000 0.871 109 Q CB 0.952 29.680 28.738 -0.018 0.000 1.215 109 Q HN 0.252 8.510 8.270 -0.020 0.000 0.373 110 E N -0.524 119.671 120.200 -0.010 0.000 5.086 110 E HA -0.297 4.050 4.350 -0.005 0.000 0.187 110 E C -0.228 176.369 176.600 -0.005 0.000 1.056 110 E CA 1.740 58.136 56.400 -0.007 0.000 2.105 110 E CB -0.923 28.773 29.700 -0.007 0.000 1.787 110 E HN 0.400 8.754 8.360 -0.010 0.000 0.445 111 L N 0.000 121.220 121.223 -0.005 0.000 2.949 111 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 111 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 111 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 111 L HN 0.000 8.142 8.230 -0.007 0.083 0.502