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 2keb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSASAQQLAE ELQIFGLDCE EALIEKLVEL CVQYGQNEEG MVGELIAFCT DATA SEQUENCE STHKVGLTSE ILNSFEHEFL SKRLSKAR 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 4.489 4.480 0.015 0.000 0.000 1 M C 0.000 176.313 176.300 0.022 0.000 0.000 1 M CA 0.000 55.310 55.300 0.017 0.000 0.000 1 M CB 0.000 32.609 32.600 0.016 0.000 0.000 2 S N 3.893 119.606 115.700 0.022 0.000 2.608 2 S HA 0.198 4.685 4.470 0.030 0.000 0.291 2 S C 0.038 174.655 174.600 0.028 0.000 1.146 2 S CA -0.459 57.757 58.200 0.026 0.000 1.043 2 S CB 1.239 64.452 63.200 0.023 0.000 1.037 2 S HN -0.054 8.268 8.310 0.019 0.000 0.520 3 A N 2.831 125.671 122.820 0.034 0.000 2.251 3 A HA 0.136 4.476 4.320 0.033 0.000 0.209 3 A C -0.961 176.640 177.584 0.030 0.000 1.187 3 A CA -0.081 51.977 52.037 0.035 0.000 0.823 3 A CB 0.087 19.114 19.000 0.044 0.000 0.846 3 A HN 0.464 8.635 8.150 0.036 0.000 0.486 4 S N -1.620 114.096 115.700 0.026 0.000 3.600 4 S HA -0.328 4.154 4.470 0.020 0.000 0.695 4 S C 0.128 174.741 174.600 0.021 0.000 0.535 4 S CA -0.172 58.041 58.200 0.021 0.000 1.453 4 S CB -0.562 62.650 63.200 0.019 0.000 0.928 4 S HN -0.526 7.735 8.310 0.027 0.065 1.029 5 A N 5.353 128.185 122.820 0.020 0.000 1.978 5 A HA -0.416 3.917 4.320 0.021 0.000 0.220 5 A C 1.368 178.961 177.584 0.014 0.000 1.170 5 A CA 3.124 55.172 52.037 0.018 0.000 0.636 5 A CB -0.212 18.798 19.000 0.017 0.000 0.810 5 A HN 0.929 9.091 8.150 0.020 0.000 0.448 6 Q N -4.114 115.693 119.800 0.012 0.000 2.224 6 Q HA -0.351 3.993 4.340 0.007 0.000 0.203 6 Q C 2.593 178.599 176.000 0.009 0.000 0.970 6 Q CA 2.924 58.732 55.803 0.009 0.000 0.865 6 Q CB -0.419 28.323 28.738 0.007 0.000 0.922 6 Q HN 0.444 8.703 8.270 0.013 0.019 0.445 7 Q N -1.108 118.700 119.800 0.013 0.000 2.212 7 Q HA -0.228 4.119 4.340 0.011 0.000 0.199 7 Q C 2.162 178.174 176.000 0.019 0.000 0.950 7 Q CA 2.312 58.123 55.803 0.015 0.000 0.863 7 Q CB 0.291 29.039 28.738 0.017 0.000 0.944 7 Q HN -0.539 7.608 8.270 0.015 0.132 0.465 8 L N -0.406 120.829 121.223 0.021 0.000 2.056 8 L HA -0.264 4.094 4.340 0.031 0.000 0.207 8 L C 1.798 178.681 176.870 0.023 0.000 1.078 8 L CA 2.450 57.305 54.840 0.025 0.000 0.749 8 L CB 0.111 42.185 42.059 0.024 0.000 0.901 8 L HN -0.609 7.633 8.230 0.020 0.000 0.433 9 A N -1.928 120.900 122.820 0.014 0.000 2.019 9 A HA -0.393 3.932 4.320 0.010 0.000 0.219 9 A C 1.399 178.986 177.584 0.004 0.000 1.164 9 A CA 3.234 55.276 52.037 0.008 0.000 0.644 9 A CB -0.807 18.195 19.000 0.004 0.000 0.805 9 A HN 0.123 8.281 8.150 0.013 0.000 0.449 10 E N -3.136 117.065 120.200 0.002 0.000 2.150 10 E HA -0.279 4.059 4.350 -0.021 0.000 0.193 10 E C 1.787 178.376 176.600 -0.018 0.000 0.985 10 E CA 2.660 59.054 56.400 -0.011 0.000 0.814 10 E CB -0.717 28.977 29.700 -0.009 0.000 0.752 10 E HN -0.150 8.187 8.360 0.007 0.027 0.466 11 E N -2.274 117.938 120.200 0.019 0.000 2.112 11 E HA -0.094 4.254 4.350 -0.004 0.000 0.190 11 E C 2.705 179.364 176.600 0.099 0.000 0.979 11 E CA 1.326 57.764 56.400 0.064 0.000 0.814 11 E CB 0.092 29.883 29.700 0.151 0.000 0.762 11 E HN -0.593 7.764 8.360 0.031 0.021 0.460 12 L N -0.922 120.352 121.223 0.085 0.000 2.127 12 L HA -0.448 3.985 4.340 0.156 0.000 0.211 12 L C 2.033 178.922 176.870 0.031 0.000 1.089 12 L CA 3.302 58.192 54.840 0.083 0.000 0.757 12 L CB -0.834 41.244 42.059 0.032 0.000 0.899 12 L HN -0.738 7.527 8.230 0.058 0.000 0.434 13 Q N -2.759 117.026 119.800 -0.025 0.000 2.369 13 Q HA -0.237 4.078 4.340 -0.040 0.000 0.206 13 Q C 1.981 177.902 176.000 -0.131 0.000 0.963 13 Q CA 2.284 58.051 55.803 -0.060 0.000 0.894 13 Q CB -0.139 28.566 28.738 -0.056 0.000 0.965 13 Q HN -0.611 7.626 8.270 -0.020 0.021 0.475 14 I N -1.701 118.714 120.570 -0.258 0.000 2.277 14 I HA -0.299 3.664 4.170 -0.346 0.000 0.243 14 I C 1.354 177.165 176.117 -0.511 0.000 1.094 14 I CA 2.642 63.639 61.300 -0.505 0.000 1.393 14 I CB 0.448 37.917 38.000 -0.886 0.000 1.078 14 I HN -0.316 7.595 8.210 -0.223 0.165 0.417 15 F N -3.455 116.475 119.950 -0.034 0.000 2.776 15 F HA 0.092 4.599 4.527 -0.033 0.000 0.300 15 F C 0.717 176.493 175.800 -0.040 0.000 1.116 15 F CA -0.956 57.021 58.000 -0.038 0.000 1.375 15 F CB 0.135 39.107 39.000 -0.046 0.000 1.109 15 F HN -0.719 7.426 8.300 -0.259 0.000 0.585 16 G N -0.889 107.952 108.800 0.068 0.000 2.160 16 G HA2 -0.346 3.615 3.960 0.003 0.000 0.244 16 G HA3 -0.346 3.629 3.960 0.026 0.000 0.244 16 G C -0.339 174.578 174.900 0.028 0.000 1.022 16 G CA -0.094 45.024 45.100 0.030 0.000 0.741 16 G HN -0.549 7.699 8.290 0.017 0.052 0.508 17 L N 0.134 121.382 121.223 0.042 0.000 2.404 17 L HA -0.081 4.251 4.340 -0.013 0.000 0.277 17 L C -1.021 175.842 176.870 -0.011 0.000 1.184 17 L CA -0.880 53.964 54.840 0.007 0.000 1.013 17 L CB -1.092 40.974 42.059 0.011 0.000 1.318 17 L HN -0.348 7.926 8.230 0.073 0.000 0.435 18 D N 5.006 125.395 120.400 -0.019 0.000 2.346 18 D HA -0.042 4.589 4.640 -0.015 0.000 0.260 18 D C -1.370 174.915 176.300 -0.026 0.000 1.252 18 D CA 0.421 54.409 54.000 -0.020 0.000 0.895 18 D CB 0.238 41.026 40.800 -0.020 0.000 1.097 18 D HN -0.159 8.199 8.370 -0.021 0.000 0.489 19 C N 4.397 123.685 119.300 -0.020 0.000 2.626 19 C HA 0.391 4.839 4.460 -0.021 0.000 0.310 19 C C -0.831 174.153 174.990 -0.010 0.000 1.191 19 C CA -1.922 57.085 59.018 -0.018 0.000 1.517 19 C CB 3.710 31.438 27.740 -0.020 0.000 2.102 19 C HN 0.073 8.293 8.230 -0.015 0.000 0.479 20 E N 4.033 124.228 120.200 -0.007 0.000 2.371 20 E HA 0.097 4.446 4.350 -0.003 0.000 0.257 20 E C 0.082 176.683 176.600 0.001 0.000 1.134 20 E CA -0.805 55.594 56.400 -0.002 0.000 0.919 20 E CB 0.621 30.321 29.700 -0.000 0.000 1.025 20 E HN -0.002 8.354 8.360 -0.008 0.000 0.438 21 E N 1.228 121.430 120.200 0.003 0.000 2.130 21 E HA -0.391 3.963 4.350 0.006 0.000 0.196 21 E C 1.312 177.918 176.600 0.011 0.000 0.998 21 E CA 3.239 59.643 56.400 0.007 0.000 0.806 21 E CB -0.256 29.448 29.700 0.007 0.000 0.738 21 E HN 0.672 9.033 8.360 0.002 0.000 0.459 22 A N -2.684 120.143 122.820 0.012 0.000 2.015 22 A HA -0.158 4.174 4.320 0.019 0.000 0.219 22 A C 1.898 179.494 177.584 0.020 0.000 1.163 22 A CA 2.513 54.560 52.037 0.017 0.000 0.646 22 A CB -0.354 18.656 19.000 0.016 0.000 0.806 22 A HN 0.285 8.424 8.150 0.009 0.017 0.448 23 L N -3.327 117.904 121.223 0.014 0.000 2.307 23 L HA -0.222 4.132 4.340 0.023 0.000 0.211 23 L C 1.823 178.698 176.870 0.010 0.000 1.099 23 L CA 1.679 56.527 54.840 0.013 0.000 0.816 23 L CB 0.088 42.148 42.059 0.001 0.000 0.952 23 L HN -0.408 7.684 8.230 0.009 0.143 0.455 24 I N 0.285 120.859 120.570 0.007 0.000 2.202 24 I HA -0.591 3.581 4.170 0.002 0.000 0.242 24 I C 1.979 178.108 176.117 0.020 0.000 1.091 24 I CA 4.522 65.827 61.300 0.008 0.000 1.368 24 I CB -0.242 37.762 38.000 0.007 0.000 1.058 24 I HN 0.029 8.165 8.210 0.006 0.078 0.410 25 E N -1.676 118.538 120.200 0.024 0.000 2.204 25 E HA -0.485 3.884 4.350 0.031 0.000 0.195 25 E C 1.854 178.480 176.600 0.043 0.000 0.990 25 E CA 3.010 59.429 56.400 0.031 0.000 0.821 25 E CB -0.468 29.249 29.700 0.028 0.000 0.750 25 E HN 0.225 8.597 8.360 0.020 0.000 0.477 26 K N -0.321 120.106 120.400 0.046 0.000 2.103 26 K HA -0.228 4.296 4.320 0.069 -0.163 0.207 26 K C 2.040 178.690 176.600 0.082 0.000 1.048 26 K CA 2.474 58.800 56.287 0.065 0.000 0.930 26 K CB -0.591 31.949 32.500 0.067 0.000 0.716 26 K HN -0.628 7.525 8.250 0.037 0.119 0.444 27 L N -2.391 118.872 121.223 0.067 0.000 2.156 27 L HA -0.164 4.247 4.340 0.118 0.000 0.208 27 L C 1.730 178.645 176.870 0.076 0.000 1.095 27 L CA 2.099 56.986 54.840 0.078 0.000 0.770 27 L CB -1.210 40.872 42.059 0.038 0.000 0.914 27 L HN -0.618 7.639 8.230 0.045 0.000 0.439 28 V N 0.798 120.747 119.914 0.060 0.000 2.332 28 V HA -0.604 3.551 4.120 0.058 0.000 0.248 28 V C 2.001 178.138 176.094 0.072 0.000 1.055 28 V CA 5.224 67.559 62.300 0.058 0.000 1.038 28 V CB -0.522 31.328 31.823 0.044 0.000 0.651 28 V HN -0.461 7.688 8.190 0.050 0.071 0.450 29 E N -0.406 119.839 120.200 0.076 0.000 2.085 29 E HA -0.455 3.940 4.350 0.075 0.000 0.194 29 E C 2.537 179.214 176.600 0.128 0.000 0.994 29 E CA 3.423 59.876 56.400 0.087 0.000 0.801 29 E CB -0.171 29.577 29.700 0.082 0.000 0.743 29 E HN -0.100 8.302 8.360 0.069 0.000 0.453 30 L N -0.853 120.457 121.223 0.145 0.000 2.017 30 L HA -0.376 4.158 4.340 0.325 0.000 0.208 30 L C 2.087 179.082 176.870 0.208 0.000 1.073 30 L CA 3.484 58.441 54.840 0.196 0.000 0.745 30 L CB -0.462 41.649 42.059 0.087 0.000 0.894 30 L HN -0.551 7.674 8.230 0.123 0.078 0.432 31 C N -1.534 117.845 119.300 0.132 0.000 2.413 31 C HA -0.333 4.286 4.460 0.119 -0.088 0.277 31 C C 2.838 177.900 174.990 0.120 0.000 1.265 31 C CA 4.599 63.686 59.018 0.116 0.000 1.752 31 C CB -1.744 26.044 27.740 0.080 0.000 1.998 31 C HN 0.371 8.667 8.230 0.109 0.000 0.489 32 V N 0.328 120.305 119.914 0.105 0.000 2.407 32 V HA -0.451 3.707 4.120 0.064 0.000 0.245 32 V C 1.541 177.680 176.094 0.074 0.000 1.041 32 V CA 3.773 66.119 62.300 0.076 0.000 1.040 32 V CB -0.002 31.855 31.823 0.058 0.000 0.671 32 V HN -0.044 8.196 8.190 0.103 0.011 0.455 33 Q N -0.682 119.180 119.800 0.103 0.000 2.079 33 Q HA -0.208 4.121 4.340 -0.017 0.000 0.200 33 Q C 1.840 177.810 176.000 -0.050 0.000 0.974 33 Q CA 2.342 58.162 55.803 0.029 0.000 0.840 33 Q CB 0.134 28.905 28.738 0.055 0.000 0.898 33 Q HN -0.192 8.163 8.270 0.142 0.000 0.430 34 Y N -4.130 116.171 120.300 0.001 0.000 2.517 34 Y HA -0.022 4.520 4.550 -0.014 0.000 0.281 34 Y C -0.016 175.886 175.900 0.003 0.000 1.125 34 Y CA 0.972 59.069 58.100 -0.004 0.000 1.283 34 Y CB 0.654 39.110 38.460 -0.005 0.000 1.042 34 Y HN -0.116 8.415 8.280 0.419 0.000 0.547 35 G N -0.780 108.099 108.800 0.132 0.000 2.256 35 G HA2 -0.428 3.603 3.960 0.067 0.000 0.272 35 G HA3 -0.428 3.566 3.960 0.057 0.000 0.272 35 G C -0.979 173.976 174.900 0.091 0.000 1.076 35 G CA 0.276 45.425 45.100 0.082 0.000 0.882 35 G HN -0.495 7.845 8.290 0.143 0.035 0.497 36 Q N -0.532 119.333 119.800 0.108 0.000 2.375 36 Q HA 0.209 4.596 4.340 0.079 0.000 0.271 36 Q C -1.231 174.812 176.000 0.071 0.000 1.074 36 Q CA -2.356 53.502 55.803 0.092 0.000 0.808 36 Q CB 3.186 31.990 28.738 0.109 0.000 1.327 36 Q HN -0.495 7.850 8.270 0.124 0.000 0.441 37 N N 5.067 123.802 118.700 0.057 0.000 2.492 37 N HA -0.109 4.659 4.740 0.047 0.000 0.260 37 N C 0.610 176.148 175.510 0.048 0.000 1.215 37 N CA 0.291 53.370 53.050 0.048 0.000 0.923 37 N CB 0.961 39.473 38.487 0.042 0.000 1.092 37 N HN 0.361 8.774 8.380 0.056 0.000 0.448 38 E N 6.653 126.879 120.200 0.044 0.000 2.265 38 E HA -0.279 4.099 4.350 0.047 0.000 0.196 38 E C 1.320 177.939 176.600 0.032 0.000 0.996 38 E CA 2.464 58.888 56.400 0.041 0.000 0.832 38 E CB -0.905 28.819 29.700 0.039 0.000 0.756 38 E HN 0.555 8.941 8.360 0.043 0.000 0.491 39 E N 0.309 120.529 120.200 0.032 0.000 2.265 39 E HA -0.258 4.108 4.350 0.028 0.000 0.196 39 E C 2.840 179.437 176.600 -0.004 0.000 0.996 39 E CA 1.953 58.367 56.400 0.023 0.000 0.832 39 E CB -0.528 29.192 29.700 0.033 0.000 0.756 39 E HN 0.188 8.894 8.360 0.036 -0.325 0.491 40 G N -0.631 108.178 108.800 0.014 0.000 2.404 40 G HA2 -0.194 3.755 3.960 -0.017 0.000 0.213 40 G HA3 -0.194 3.789 3.960 0.040 0.000 0.213 40 G C 0.935 175.853 174.900 0.030 0.000 1.189 40 G CA 1.723 46.831 45.100 0.013 0.000 0.796 40 G HN -0.102 8.171 8.290 0.030 0.035 0.532 41 M N 1.644 121.288 119.600 0.072 0.000 2.159 41 M HA -0.259 4.455 4.480 0.390 0.000 0.263 41 M C 2.098 178.360 176.300 -0.063 0.000 1.063 41 M CA 2.564 57.948 55.300 0.140 0.000 1.110 41 M CB -0.200 32.475 32.600 0.126 0.000 1.374 41 M HN -0.680 7.645 8.290 0.059 0.000 0.411 42 V N -3.250 116.616 119.914 -0.080 0.000 2.407 42 V HA -0.498 3.509 4.120 -0.188 0.000 0.245 42 V C 1.832 177.780 176.094 -0.242 0.000 1.041 42 V CA 3.214 65.429 62.300 -0.142 0.000 1.040 42 V CB 0.093 31.896 31.823 -0.034 0.000 0.671 42 V HN 0.467 8.535 8.190 -0.027 0.107 0.455 43 G N -1.793 106.878 108.800 -0.216 0.000 2.394 43 G HA2 -0.244 3.434 3.960 -0.469 0.000 0.215 43 G HA3 -0.244 3.669 3.960 -0.227 -0.089 0.215 43 G C 1.305 176.022 174.900 -0.304 0.000 1.165 43 G CA 1.838 46.756 45.100 -0.303 0.000 0.784 43 G HN -0.420 7.681 8.290 -0.130 0.111 0.535 44 E N 0.092 120.124 120.200 -0.279 0.000 2.285 44 E HA -0.136 3.968 4.350 -0.410 0.000 0.194 44 E C 2.157 178.604 176.600 -0.256 0.000 0.997 44 E CA 1.449 57.604 56.400 -0.409 0.000 0.845 44 E CB -0.418 28.778 29.700 -0.840 0.000 0.782 44 E HN -0.101 8.136 8.360 -0.205 0.000 0.491 45 L N -0.575 120.443 121.223 -0.341 0.000 2.201 45 L HA -0.224 3.877 4.340 -0.398 0.000 0.212 45 L C 0.956 177.687 176.870 -0.232 0.000 1.105 45 L CA 2.171 56.712 54.840 -0.499 0.000 0.775 45 L CB -0.260 41.247 42.059 -0.920 0.000 0.913 45 L HN -0.370 7.611 8.230 -0.367 0.029 0.440 46 I N -0.967 119.454 120.570 -0.249 0.000 2.208 46 I HA -0.668 3.398 4.170 -0.173 0.000 0.245 46 I C 1.333 177.396 176.117 -0.090 0.000 1.097 46 I CA 4.181 65.362 61.300 -0.197 0.000 1.363 46 I CB -0.672 37.140 38.000 -0.313 0.000 1.051 46 I HN -0.752 7.246 8.210 -0.312 0.024 0.413 47 A N -0.343 122.438 122.820 -0.064 0.000 1.908 47 A HA -0.314 4.014 4.320 0.013 0.000 0.218 47 A C 1.721 179.387 177.584 0.137 0.000 1.181 47 A CA 3.111 55.161 52.037 0.021 0.000 0.627 47 A CB -1.046 17.956 19.000 0.004 0.000 0.818 47 A HN -0.361 7.714 8.150 -0.124 0.000 0.445 48 F N -0.752 119.179 119.950 -0.031 0.000 2.113 48 F HA -0.263 4.285 4.527 0.035 0.000 0.297 48 F C 0.868 176.660 175.800 -0.014 0.000 1.103 48 F CA 1.226 59.231 58.000 0.008 0.000 1.248 48 F CB -0.253 38.780 39.000 0.056 0.000 0.999 48 F HN -0.750 7.676 8.300 0.210 0.000 0.475 49 C N -0.355 118.893 119.300 -0.087 0.000 2.425 49 C HA -0.246 4.030 4.460 -0.306 0.000 0.277 49 C C 2.655 177.618 174.990 -0.045 0.000 1.280 49 C CA 3.749 62.664 59.018 -0.171 0.000 1.744 49 C CB -1.180 26.467 27.740 -0.155 0.000 1.989 49 C HN 0.064 8.275 8.230 -0.032 0.000 0.491 50 T N 3.773 118.338 114.554 0.019 0.000 2.737 50 T HA -0.407 3.996 4.350 0.089 0.000 0.265 50 T C 1.772 176.580 174.700 0.181 0.000 1.038 50 T CA 5.227 67.379 62.100 0.086 0.000 1.144 50 T CB -0.224 68.678 68.868 0.057 0.000 0.866 50 T HN 0.463 8.708 8.240 0.008 0.000 0.434 51 S N 1.268 117.046 115.700 0.130 0.000 2.399 51 S HA -0.232 4.315 4.470 0.128 0.000 0.231 51 S C 1.759 176.306 174.600 -0.090 0.000 1.022 51 S CA 3.119 61.377 58.200 0.097 0.000 0.983 51 S CB 0.129 63.417 63.200 0.146 0.000 0.803 51 S HN 0.023 8.408 8.310 0.125 0.000 0.480 52 T N -2.825 111.671 114.554 -0.098 0.000 3.067 52 T HA -0.042 4.151 4.350 -0.261 0.000 0.261 52 T C 0.068 174.656 174.700 -0.186 0.000 1.110 52 T CA 1.541 63.515 62.100 -0.211 0.000 1.113 52 T CB 0.768 69.496 68.868 -0.233 0.000 0.917 52 T HN -0.303 7.908 8.240 -0.048 0.000 0.499 53 H N -5.789 113.252 119.070 -0.048 0.000 3.415 53 H HA -0.391 4.210 4.556 -0.033 -0.065 0.213 53 H C -1.107 174.188 175.328 -0.055 0.000 1.091 53 H CA 0.515 56.539 56.048 -0.039 0.000 1.182 53 H CB -3.056 26.692 29.762 -0.022 0.000 1.160 53 H HN -0.364 7.820 8.280 0.095 0.152 0.319 54 K N 1.088 121.493 120.400 0.008 0.000 2.339 54 K HA 0.042 4.354 4.320 -0.012 0.000 0.286 54 K C 0.859 177.436 176.600 -0.038 0.000 1.050 54 K CA -0.567 55.697 56.287 -0.037 0.000 0.956 54 K CB -0.021 32.416 32.500 -0.104 0.000 0.990 54 K HN -0.815 7.347 8.250 -0.042 0.062 0.475 55 V N 1.799 121.698 119.914 -0.024 0.000 3.306 55 V HA 0.076 4.184 4.120 -0.020 0.000 0.264 55 V C -0.420 175.655 176.094 -0.032 0.000 1.149 55 V CA 0.456 62.742 62.300 -0.023 0.000 1.143 55 V CB 0.321 32.136 31.823 -0.013 0.000 0.767 55 V HN 0.076 8.257 8.190 -0.016 0.000 0.476 56 G N -2.505 106.269 108.800 -0.043 0.000 2.612 56 G HA2 0.549 4.484 3.960 -0.043 0.000 0.298 56 G HA3 0.549 4.488 3.960 -0.037 0.000 0.298 56 G C -1.702 173.157 174.900 -0.067 0.000 1.336 56 G CA -0.413 44.659 45.100 -0.046 0.000 0.953 56 G HN -0.783 7.424 8.290 -0.047 0.055 0.482 57 L N 1.188 122.371 121.223 -0.067 0.000 2.358 57 L HA 0.453 4.726 4.340 -0.112 0.000 0.268 57 L C -0.336 176.503 176.870 -0.052 0.000 1.032 57 L CA -0.855 53.936 54.840 -0.082 0.000 0.805 57 L CB 2.423 44.428 42.059 -0.090 0.000 1.253 57 L HN 0.081 8.278 8.230 -0.054 0.000 0.452 58 T N -4.774 109.752 114.554 -0.046 0.000 2.887 58 T HA 0.276 4.618 4.350 -0.014 0.000 0.292 58 T C 0.461 175.164 174.700 0.006 0.000 1.087 58 T CA -2.385 59.705 62.100 -0.018 0.000 1.009 58 T CB 2.917 71.774 68.868 -0.018 0.000 1.203 58 T HN -0.172 8.031 8.240 -0.063 0.000 0.518 59 S N 1.259 116.971 115.700 0.020 0.000 2.419 59 S HA -0.401 4.096 4.470 0.046 0.000 0.235 59 S C 1.999 176.636 174.600 0.062 0.000 1.019 59 S CA 3.056 61.280 58.200 0.040 0.000 0.982 59 S CB -0.142 63.080 63.200 0.036 0.000 0.789 59 S HN 0.568 8.886 8.310 0.013 0.000 0.490 60 E N 1.577 121.810 120.200 0.055 0.000 2.076 60 E HA -0.209 4.195 4.350 0.091 0.000 0.190 60 E C 1.923 178.596 176.600 0.122 0.000 0.979 60 E CA 2.340 58.787 56.400 0.079 0.000 0.807 60 E CB -0.090 29.642 29.700 0.054 0.000 0.761 60 E HN -0.095 8.251 8.360 0.033 0.034 0.454 61 I N 0.870 121.485 120.570 0.074 0.000 2.179 61 I HA -0.444 3.824 4.170 0.164 0.000 0.242 61 I C 2.078 178.335 176.117 0.233 0.000 1.088 61 I CA 4.168 65.518 61.300 0.084 0.000 1.357 61 I CB 0.083 38.001 38.000 -0.137 0.000 1.051 61 I HN -0.298 7.926 8.210 0.024 0.000 0.409 62 L N -4.405 116.906 121.223 0.147 0.000 2.291 62 L HA -0.214 4.274 4.340 0.247 0.000 0.214 62 L C 1.788 178.806 176.870 0.245 0.000 1.120 62 L CA 1.162 56.116 54.840 0.190 0.000 0.799 62 L CB -1.880 40.237 42.059 0.096 0.000 0.925 62 L HN -0.124 8.152 8.230 0.077 0.000 0.446 63 N N 0.078 118.904 118.700 0.210 0.000 2.109 63 N HA -0.216 4.639 4.740 0.192 0.000 0.188 63 N C 2.385 178.067 175.510 0.286 0.000 1.034 63 N CA 2.688 55.866 53.050 0.213 0.000 0.846 63 N CB 0.559 39.145 38.487 0.166 0.000 1.010 63 N HN -0.687 7.679 8.380 0.178 0.121 0.425 64 S N 1.966 117.859 115.700 0.320 0.000 2.419 64 S HA -0.335 4.330 4.470 0.325 0.000 0.233 64 S C 1.191 175.959 174.600 0.280 0.000 1.016 64 S CA 3.261 61.661 58.200 0.333 0.000 0.974 64 S CB -0.005 63.424 63.200 0.381 0.000 0.786 64 S HN 0.240 8.727 8.310 0.296 0.000 0.492 65 F N 2.175 122.245 119.950 0.200 0.000 2.202 65 F HA -0.387 4.088 4.527 -0.087 0.000 0.301 65 F C 0.684 176.474 175.800 -0.016 0.000 1.082 65 F CA 2.708 60.751 58.000 0.072 0.000 1.313 65 F CB -0.024 39.074 39.000 0.162 0.000 1.024 65 F HN 0.056 8.699 8.300 0.594 0.013 0.495 66 E N -2.044 118.067 120.200 -0.149 0.000 2.110 66 E HA -0.430 3.626 4.350 -0.490 0.000 0.193 66 E C 2.249 178.603 176.600 -0.410 0.000 0.988 66 E CA 3.333 59.522 56.400 -0.350 0.000 0.804 66 E CB -0.290 29.248 29.700 -0.270 0.000 0.745 66 E HN -0.516 7.876 8.360 0.090 0.022 0.458 67 H N -2.715 116.289 119.070 -0.110 0.000 2.520 67 H HA 0.380 4.884 4.556 -0.087 0.000 0.279 67 H C 2.300 177.534 175.328 -0.156 0.000 0.990 67 H CA 1.438 57.425 56.048 -0.101 0.000 1.288 67 H CB 0.648 30.380 29.762 -0.052 0.000 1.446 67 H HN -0.442 7.754 8.280 0.028 0.101 0.538 68 E N -0.866 119.262 120.200 -0.120 0.000 2.274 68 E HA -0.165 4.071 4.350 -0.190 0.000 0.194 68 E C -0.682 175.847 176.600 -0.118 0.000 0.996 68 E CA 1.958 58.222 56.400 -0.226 0.000 0.840 68 E CB 0.340 29.691 29.700 -0.582 0.000 0.772 68 E HN 0.042 8.338 8.360 -0.106 0.000 0.491 69 F N -3.183 116.543 119.950 -0.374 0.000 2.300 69 F HA 0.161 4.552 4.527 -0.226 0.000 0.307 69 F C 0.139 175.720 175.800 -0.365 0.000 0.847 69 F CA 2.059 59.851 58.000 -0.347 0.000 1.076 69 F CB 2.138 40.921 39.000 -0.362 0.000 1.075 69 F HN -0.650 7.461 8.300 -0.264 0.030 0.702 70 L N 0.102 121.110 121.223 -0.357 0.000 2.044 70 L HA -0.374 3.793 4.340 -0.288 0.000 0.205 70 L C 1.548 178.308 176.870 -0.185 0.000 1.075 70 L CA 2.366 56.977 54.840 -0.382 0.000 0.747 70 L CB -0.267 41.325 42.059 -0.778 0.000 0.903 70 L HN -0.710 7.219 8.230 -0.501 0.000 0.435 71 S N -1.312 114.298 115.700 -0.151 0.000 2.447 71 S HA -0.253 4.240 4.470 0.037 0.000 0.233 71 S C 2.113 176.658 174.600 -0.092 0.000 1.006 71 S CA 2.561 60.725 58.200 -0.060 0.000 0.957 71 S CB -0.093 63.054 63.200 -0.087 0.000 0.773 71 S HN 0.172 8.343 8.310 -0.231 0.000 0.507 72 K N 0.177 120.478 120.400 -0.164 0.000 2.211 72 K HA -0.158 4.088 4.320 -0.124 0.000 0.203 72 K C 1.041 177.530 176.600 -0.185 0.000 1.050 72 K CA 2.298 58.477 56.287 -0.180 0.000 0.945 72 K CB 0.175 32.522 32.500 -0.256 0.000 0.732 72 K HN 0.335 8.429 8.250 -0.209 0.031 0.451 73 R N -4.063 116.311 120.500 -0.209 0.000 2.476 73 R HA 0.141 4.388 4.340 -0.155 0.000 0.276 73 R C -0.063 176.188 176.300 -0.082 0.000 0.941 73 R CA -0.510 55.483 56.100 -0.178 0.000 1.088 73 R CB 0.817 30.946 30.300 -0.285 0.000 1.216 73 R HN -0.718 7.379 8.270 -0.236 0.031 0.533 74 L N 2.270 123.472 121.223 -0.034 0.000 2.584 74 L HA -0.119 4.262 4.340 0.068 0.000 0.272 74 L C 0.120 176.986 176.870 -0.007 0.000 1.195 74 L CA 0.442 55.297 54.840 0.025 0.000 0.920 74 L CB 0.749 42.843 42.059 0.059 0.000 1.173 74 L HN -0.749 7.453 8.230 -0.047 0.000 0.489 75 S N 6.381 122.082 115.700 0.001 0.000 2.470 75 S HA -0.161 4.298 4.470 -0.017 0.000 0.225 75 S C 1.699 176.288 174.600 -0.020 0.000 1.006 75 S CA 2.265 60.458 58.200 -0.010 0.000 0.934 75 S CB 0.129 63.328 63.200 -0.002 0.000 0.778 75 S HN 0.391 8.715 8.310 0.023 0.000 0.517 76 K N 2.095 122.478 120.400 -0.029 0.000 2.288 76 K HA -0.150 4.148 4.320 -0.038 0.000 0.201 76 K C 0.570 177.139 176.600 -0.050 0.000 1.048 76 K CA 1.730 57.989 56.287 -0.047 0.000 0.956 76 K CB -0.209 32.244 32.500 -0.079 0.000 0.746 76 K HN 0.196 8.434 8.250 -0.021 0.000 0.461 77 A N -2.506 120.286 122.820 -0.047 0.000 2.178 77 A HA -0.000 4.292 4.320 -0.047 0.000 0.211 77 A C -0.122 177.442 177.584 -0.032 0.000 1.157 77 A CA 0.114 52.126 52.037 -0.043 0.000 0.780 77 A CB 0.277 19.252 19.000 -0.042 0.000 0.828 77 A HN -0.013 8.068 8.150 -0.042 0.044 0.476 78 R N 0.000 120.483 120.500 -0.029 0.000 2.786 78 R HA 0.000 4.325 4.340 -0.024 0.000 0.208 78 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 78 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 78 R HN 0.000 8.199 8.270 -0.029 0.053 0.535