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 1rgh_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 4.642 4.640 0.004 0.000 0.175 1 D C 0.000 176.330 176.300 0.050 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.823 40.800 0.038 0.000 0.688 2 V N -0.064 119.887 119.914 0.061 0.000 2.481 2 V HA 0.047 4.256 4.120 0.149 0.000 0.286 2 V C 0.434 176.607 176.094 0.132 0.000 1.042 2 V CA -0.223 62.152 62.300 0.125 0.000 0.928 2 V CB 1.272 33.199 31.823 0.173 0.000 0.986 2 V HN 0.194 8.417 8.190 0.055 0.000 0.462 3 S N 6.315 122.104 115.700 0.148 0.000 2.399 3 S HA -0.159 4.367 4.470 0.093 0.000 0.231 3 S C -0.240 174.420 174.600 0.100 0.000 1.022 3 S CA 2.285 60.553 58.200 0.113 0.000 0.983 3 S CB 0.564 63.826 63.200 0.103 0.000 0.803 3 S HN 0.676 9.096 8.310 0.184 0.000 0.480 4 G N -1.411 107.459 108.800 0.117 0.000 2.345 4 G HA2 -0.132 3.881 3.960 0.088 0.000 0.285 4 G HA3 -0.132 3.874 3.960 0.077 0.000 0.285 4 G C -2.757 172.205 174.900 0.104 0.000 1.297 4 G CA -0.325 44.832 45.100 0.094 0.000 0.875 4 G HN -0.768 7.609 8.290 0.146 0.000 0.506 5 T N 1.404 116.002 114.554 0.073 0.000 2.859 5 T HA 0.635 5.211 4.350 0.070 -0.184 0.281 5 T C -0.123 174.603 174.700 0.043 0.000 1.005 5 T CA -0.440 61.694 62.100 0.058 0.000 1.025 5 T CB 1.590 70.480 68.868 0.038 0.000 0.977 5 T HN -0.014 8.263 8.240 0.062 0.000 0.458 6 V N 0.003 119.936 119.914 0.032 0.000 2.656 6 V HA 0.529 4.653 4.120 0.007 0.000 0.307 6 V C -0.786 175.299 176.094 -0.015 0.000 1.051 6 V CA -2.445 59.859 62.300 0.007 0.000 0.893 6 V CB 3.323 35.148 31.823 0.002 0.000 0.999 6 V HN 0.621 8.833 8.190 0.036 0.000 0.426 7 c N 4.174 122.760 118.600 -0.023 0.000 2.657 7 c HA 0.131 4.829 4.570 -0.027 -0.144 0.420 7 c C 1.711 175.769 174.090 -0.054 0.000 1.323 7 c CA 1.175 57.484 56.329 -0.032 0.000 1.894 7 c CB -1.184 41.310 42.510 -0.027 0.000 2.681 7 c HN 0.642 8.861 8.230 -0.019 0.000 0.613 8 L N 5.938 127.130 121.223 -0.052 0.000 2.042 8 L HA -0.226 4.061 4.340 -0.088 0.000 0.210 8 L C 1.471 178.297 176.870 -0.072 0.000 1.076 8 L CA 3.237 58.036 54.840 -0.068 0.000 0.749 8 L CB 0.076 42.105 42.059 -0.049 0.000 0.893 8 L HN 0.381 8.586 8.230 -0.042 0.000 0.432 9 S N -1.399 114.270 115.700 -0.053 0.000 2.469 9 S HA -0.241 4.201 4.470 -0.047 0.000 0.238 9 S C 1.154 175.721 174.600 -0.056 0.000 0.998 9 S CA 2.416 60.588 58.200 -0.048 0.000 0.957 9 S CB -0.075 63.105 63.200 -0.034 0.000 0.764 9 S HN -0.449 7.821 8.310 -0.045 0.013 0.514 10 A N 0.232 123.013 122.820 -0.066 0.000 2.308 10 A HA 0.114 4.401 4.320 -0.055 0.000 0.217 10 A C -0.366 177.154 177.584 -0.108 0.000 1.216 10 A CA 0.117 52.113 52.037 -0.069 0.000 0.864 10 A CB 0.585 19.554 19.000 -0.052 0.000 0.902 10 A HN -0.414 7.530 8.150 -0.068 0.166 0.499 11 L N -0.538 120.591 121.223 -0.156 0.000 2.400 11 L HA 0.350 4.517 4.340 -0.289 0.000 0.264 11 L C -2.249 174.513 176.870 -0.179 0.000 1.061 11 L CA -2.858 51.825 54.840 -0.262 0.000 0.799 11 L CB -0.122 41.692 42.059 -0.408 0.000 1.240 11 L HN -0.708 7.271 8.230 -0.139 0.168 0.461 12 P HA 0.154 4.541 4.420 -0.055 0.000 0.266 12 P C -1.155 176.109 177.300 -0.060 0.000 1.193 12 P CA -0.954 62.101 63.100 -0.075 0.000 0.770 12 P CB -0.488 31.196 31.700 -0.026 0.000 0.836 13 P HA -0.234 4.169 4.420 -0.028 0.000 0.219 13 P C 1.247 178.547 177.300 -0.000 0.000 1.146 13 P CA 2.131 65.221 63.100 -0.018 0.000 0.808 13 P CB 0.162 31.857 31.700 -0.008 0.000 0.779 14 E N -2.153 118.058 120.200 0.019 0.000 2.265 14 E HA -0.247 4.312 4.350 0.046 -0.181 0.196 14 E C 1.679 178.315 176.600 0.060 0.000 0.996 14 E CA 3.027 59.456 56.400 0.049 0.000 0.832 14 E CB -1.524 28.218 29.700 0.071 0.000 0.756 14 E HN 0.199 8.533 8.360 0.017 0.036 0.491 15 A N -1.253 121.588 122.820 0.035 0.000 1.930 15 A HA -0.176 4.208 4.320 0.106 0.000 0.217 15 A C 1.930 179.528 177.584 0.023 0.000 1.175 15 A CA 3.344 55.407 52.037 0.043 0.000 0.627 15 A CB -0.815 18.149 19.000 -0.060 0.000 0.815 15 A HN -0.215 7.907 8.150 0.006 0.032 0.443 16 T N 0.907 115.459 114.554 -0.004 0.000 2.746 16 T HA -0.378 3.966 4.350 -0.011 0.000 0.267 16 T C 1.683 176.388 174.700 0.007 0.000 1.039 16 T CA 5.543 67.639 62.100 -0.006 0.000 1.142 16 T CB -0.585 68.273 68.868 -0.017 0.000 0.866 16 T HN -0.642 7.588 8.240 -0.016 0.000 0.444 17 D N 0.798 121.211 120.400 0.021 0.000 2.104 17 D HA -0.227 4.421 4.640 0.014 0.000 0.194 17 D C 2.262 178.590 176.300 0.047 0.000 0.994 17 D CA 3.653 57.670 54.000 0.029 0.000 0.830 17 D CB -0.519 40.307 40.800 0.043 0.000 0.959 17 D HN -0.685 7.698 8.370 0.023 0.000 0.452 18 T N 2.781 117.382 114.554 0.078 0.000 2.746 18 T HA -0.295 4.149 4.350 0.155 0.000 0.267 18 T C 1.747 176.478 174.700 0.051 0.000 1.039 18 T CA 4.847 67.014 62.100 0.112 0.000 1.142 18 T CB -0.108 68.845 68.868 0.142 0.000 0.866 18 T HN -0.479 7.808 8.240 0.078 0.000 0.444 19 L N 0.455 121.690 121.223 0.019 0.000 2.083 19 L HA -0.459 3.853 4.340 -0.048 0.000 0.209 19 L C 1.936 178.788 176.870 -0.030 0.000 1.083 19 L CA 3.651 58.479 54.840 -0.021 0.000 0.752 19 L CB -0.594 41.454 42.059 -0.018 0.000 0.899 19 L HN -0.199 8.049 8.230 0.030 0.000 0.433 20 N N -0.296 118.392 118.700 -0.019 0.000 2.166 20 N HA -0.278 4.440 4.740 -0.037 0.000 0.186 20 N C 2.603 178.081 175.510 -0.053 0.000 1.019 20 N CA 3.028 56.059 53.050 -0.033 0.000 0.856 20 N CB -0.350 38.120 38.487 -0.028 0.000 0.993 20 N HN -0.443 7.932 8.380 -0.008 0.000 0.426 21 L N -0.073 121.123 121.223 -0.045 0.000 2.093 21 L HA -0.227 4.000 4.340 -0.190 0.000 0.208 21 L C 2.370 179.180 176.870 -0.100 0.000 1.085 21 L CA 2.891 57.654 54.840 -0.128 0.000 0.755 21 L CB -0.127 41.864 42.059 -0.113 0.000 0.904 21 L HN -0.452 7.772 8.230 -0.010 0.000 0.435 22 I N -0.768 119.810 120.570 0.013 0.000 2.226 22 I HA -0.530 3.715 4.170 0.124 0.000 0.245 22 I C 2.271 178.363 176.117 -0.041 0.000 1.100 22 I CA 4.042 65.322 61.300 -0.033 0.000 1.374 22 I CB -0.405 37.428 38.000 -0.278 0.000 1.057 22 I HN -0.129 8.084 8.210 0.005 0.000 0.413 23 A N -0.526 122.260 122.820 -0.056 0.000 2.015 23 A HA -0.210 4.083 4.320 -0.045 0.000 0.219 23 A C 0.932 178.486 177.584 -0.050 0.000 1.163 23 A CA 2.522 54.530 52.037 -0.049 0.000 0.646 23 A CB -0.181 18.791 19.000 -0.046 0.000 0.806 23 A HN -0.243 7.872 8.150 -0.059 0.000 0.448 24 S N -3.044 112.612 115.700 -0.073 0.000 2.556 24 S HA -0.003 4.429 4.470 -0.063 0.000 0.216 24 S C -0.115 174.428 174.600 -0.094 0.000 0.970 24 S CA -0.538 57.611 58.200 -0.085 0.000 0.912 24 S CB 0.975 64.111 63.200 -0.107 0.000 0.790 24 S HN -0.522 7.614 8.310 -0.087 0.122 0.504 25 D N 1.414 121.775 120.400 -0.065 0.000 2.699 25 D HA -0.395 4.329 4.640 0.141 0.000 0.239 25 D C -0.715 175.475 176.300 -0.183 0.000 1.136 25 D CA 1.531 55.532 54.000 0.003 0.000 0.668 25 D CB -1.029 39.791 40.800 0.032 0.000 1.060 25 D HN -0.467 7.694 8.370 -0.042 0.184 0.429 26 G N -1.657 106.745 108.800 -0.663 0.000 2.587 26 G HA2 -0.275 2.575 3.960 -1.850 0.000 0.212 26 G HA3 -0.275 3.158 3.960 -0.879 0.000 0.212 26 G C -2.881 171.732 174.900 -0.479 0.000 1.327 26 G CA -0.556 43.913 45.100 -1.052 0.000 0.898 26 G HN -0.122 7.793 8.290 -0.624 0.000 0.551 27 P HA 0.145 4.399 4.420 -0.277 0.000 0.274 27 P C -1.318 175.744 177.300 -0.395 0.000 1.231 27 P CA -0.269 62.650 63.100 -0.302 0.000 0.790 27 P CB 0.444 32.076 31.700 -0.114 0.000 0.951 28 F N 0.038 120.029 119.950 0.069 0.000 2.425 28 F HA 0.258 4.845 4.527 0.101 0.000 0.331 28 F C -0.019 175.823 175.800 0.070 0.000 1.085 28 F CA -3.230 54.831 58.000 0.102 0.000 1.028 28 F CB 0.256 39.357 39.000 0.168 0.000 1.177 28 F HN -0.166 8.168 8.300 0.056 0.000 0.487 29 P HA -0.151 4.268 4.420 -0.001 0.000 0.222 29 P C -1.400 175.857 177.300 -0.071 0.000 1.153 29 P CA 1.117 64.244 63.100 0.046 0.000 0.798 29 P CB 0.515 32.229 31.700 0.022 0.000 0.796 30 Y N -0.962 119.430 120.300 0.154 0.000 2.409 30 Y HA 0.107 4.709 4.550 0.087 0.000 0.339 30 Y C 1.646 177.601 175.900 0.092 0.000 1.033 30 Y CA -1.093 57.069 58.100 0.103 0.000 1.094 30 Y CB 2.106 40.613 38.460 0.078 0.000 1.210 30 Y HN -0.792 7.918 8.280 0.391 -0.195 0.456 31 S N 3.312 119.151 115.700 0.232 0.000 2.423 31 S HA -0.226 4.324 4.470 0.134 0.000 0.231 31 S C 0.692 175.358 174.600 0.109 0.000 1.014 31 S CA 2.634 60.922 58.200 0.145 0.000 0.965 31 S CB -0.246 63.020 63.200 0.111 0.000 0.785 31 S HN 0.546 9.005 8.310 0.248 0.000 0.495 32 Q N 0.240 120.110 119.800 0.116 0.000 2.435 32 Q HA 0.001 4.354 4.340 0.022 0.000 0.207 32 Q C -0.876 175.082 176.000 -0.070 0.000 0.956 32 Q CA 0.955 56.775 55.803 0.028 0.000 0.917 32 Q CB -0.062 28.687 28.738 0.018 0.000 0.997 32 Q HN -0.081 8.266 8.270 0.184 0.034 0.497 33 D N -0.645 119.716 120.400 -0.065 0.000 2.450 33 D HA -0.310 4.220 4.640 -0.385 -0.121 0.247 33 D C 1.039 177.024 176.300 -0.524 0.000 1.162 33 D CA 1.493 55.303 54.000 -0.317 0.000 0.879 33 D CB -0.555 40.123 40.800 -0.203 0.000 1.163 33 D HN -0.867 7.367 8.370 0.052 0.167 0.472 34 G N 4.954 113.193 108.800 -0.934 0.000 2.176 34 G HA2 -0.318 2.991 3.960 -1.084 0.000 0.232 34 G HA3 -0.318 3.365 3.960 -0.461 0.000 0.232 34 G C -0.166 174.585 174.900 -0.247 0.000 0.986 34 G CA -0.145 44.529 45.100 -0.709 0.000 0.643 34 G HN 0.608 8.163 8.290 -1.225 0.000 0.522 35 V N -2.807 116.997 119.914 -0.184 0.000 3.051 35 V HA 0.081 4.212 4.120 0.019 0.000 0.306 35 V C -0.169 175.918 176.094 -0.011 0.000 1.083 35 V CA -0.873 61.406 62.300 -0.035 0.000 1.104 35 V CB 0.756 32.558 31.823 -0.035 0.000 1.027 35 V HN -0.838 7.144 8.190 -0.254 0.057 0.483 36 V N 1.979 121.852 119.914 -0.068 0.000 2.655 36 V HA -0.125 3.824 4.120 -0.540 -0.153 0.300 36 V C 0.103 176.125 176.094 -0.119 0.000 1.044 36 V CA 1.716 63.841 62.300 -0.291 0.000 1.095 36 V CB -0.034 31.521 31.823 -0.447 0.000 0.952 36 V HN 0.025 8.194 8.190 -0.037 0.000 0.485 37 F N 8.647 128.452 119.950 -0.242 0.000 2.391 37 F HA 0.161 4.570 4.527 -0.198 0.000 0.359 37 F C -0.458 175.266 175.800 -0.127 0.000 1.122 37 F CA -0.960 56.933 58.000 -0.178 0.000 1.120 37 F CB 1.878 40.789 39.000 -0.148 0.000 1.142 37 F HN 0.003 8.164 8.300 -0.042 0.114 0.483 38 Q N 6.907 126.319 119.800 -0.646 0.000 2.378 38 Q HA -0.215 4.032 4.340 -0.155 0.000 0.205 38 Q C -0.432 175.255 176.000 -0.522 0.000 0.954 38 Q CA 1.507 57.071 55.803 -0.398 0.000 0.901 38 Q CB 0.307 28.874 28.738 -0.285 0.000 0.981 38 Q HN 0.372 8.211 8.270 -0.719 0.000 0.483 39 N N -4.288 113.722 118.700 -1.149 0.000 2.727 39 N HA -0.340 3.943 4.740 -0.763 0.000 0.249 39 N C 0.569 175.866 175.510 -0.355 0.000 1.048 39 N CA 0.556 53.209 53.050 -0.661 0.000 0.714 39 N CB -0.441 37.876 38.487 -0.283 0.000 0.959 39 N HN 0.103 7.137 8.380 -2.179 0.039 0.544 40 R N -1.139 119.134 120.500 -0.377 0.000 2.120 40 R HA -0.263 3.976 4.340 -0.167 0.000 0.234 40 R C 0.318 176.540 176.300 -0.131 0.000 1.123 40 R CA 2.585 58.562 56.100 -0.205 0.000 0.975 40 R CB -0.117 30.069 30.300 -0.191 0.000 0.866 40 R HN 0.082 8.030 8.270 -0.535 0.000 0.446 41 E N -3.340 116.793 120.200 -0.112 0.000 2.489 41 E HA 0.015 4.340 4.350 -0.042 0.000 0.193 41 E C -1.251 175.328 176.600 -0.036 0.000 1.057 41 E CA -0.568 55.805 56.400 -0.044 0.000 0.866 41 E CB -0.863 28.841 29.700 0.007 0.000 0.916 41 E HN -0.184 8.066 8.360 -0.145 0.023 0.500 42 S N -2.307 113.353 115.700 -0.067 0.000 3.641 42 S HA -0.284 4.137 4.470 -0.082 0.000 0.346 42 S C -0.013 174.555 174.600 -0.053 0.000 1.074 42 S CA 1.047 59.209 58.200 -0.063 0.000 1.026 42 S CB -1.869 61.305 63.200 -0.043 0.000 0.908 42 S HN -0.408 7.667 8.310 -0.098 0.176 0.479 43 V N -2.002 117.883 119.914 -0.049 0.000 2.488 43 V HA -0.270 3.850 4.120 0.001 0.000 0.246 43 V C 0.036 176.027 176.094 -0.173 0.000 1.046 43 V CA 1.967 64.249 62.300 -0.030 0.000 1.053 43 V CB 0.739 32.641 31.823 0.133 0.000 0.679 43 V HN -0.291 7.927 8.190 -0.041 -0.053 0.458 44 L N -2.763 118.250 121.223 -0.350 0.000 2.431 44 L HA 0.271 4.315 4.340 -0.493 0.000 0.260 44 L C -2.305 174.446 176.870 -0.199 0.000 1.098 44 L CA -2.440 52.114 54.840 -0.478 0.000 0.800 44 L CB -0.543 40.956 42.059 -0.933 0.000 1.210 44 L HN -0.852 7.443 8.230 -0.334 -0.265 0.465 45 P HA -0.049 4.356 4.420 -0.026 0.000 0.266 45 P C -0.770 176.544 177.300 0.023 0.000 1.195 45 P CA 0.217 63.314 63.100 -0.006 0.000 0.768 45 P CB 0.306 32.024 31.700 0.030 0.000 0.838 46 T N 5.205 119.745 114.554 -0.025 0.000 2.867 46 T HA -0.138 4.209 4.350 -0.006 0.000 0.297 46 T C -0.836 173.794 174.700 -0.116 0.000 0.989 46 T CA 2.203 64.282 62.100 -0.035 0.000 1.159 46 T CB -0.333 68.509 68.868 -0.043 0.000 0.928 46 T HN 0.188 8.409 8.240 -0.032 0.000 0.538 47 Q N 3.649 123.370 119.800 -0.132 0.000 2.565 47 Q HA 0.259 4.410 4.340 -0.314 0.000 0.294 47 Q C -1.044 174.875 176.000 -0.136 0.000 1.005 47 Q CA -1.593 54.019 55.803 -0.318 0.000 0.771 47 Q CB 2.836 31.014 28.738 -0.932 0.000 1.486 47 Q HN -0.006 8.243 8.270 -0.034 0.000 0.422 48 S N 0.742 116.383 115.700 -0.098 0.000 2.569 48 S HA -0.136 4.352 4.470 0.031 0.000 0.274 48 S C -0.224 174.419 174.600 0.073 0.000 1.353 48 S CA 0.466 58.677 58.200 0.019 0.000 1.023 48 S CB 0.517 63.746 63.200 0.048 0.000 0.876 48 S HN 0.053 8.277 8.310 -0.144 0.000 0.540 49 Y N 3.231 123.526 120.300 -0.008 0.000 2.650 49 Y HA -0.234 4.308 4.550 -0.014 0.000 0.331 49 Y C 0.947 176.846 175.900 -0.002 0.000 1.165 49 Y CA 2.117 60.210 58.100 -0.011 0.000 1.473 49 Y CB 0.156 38.601 38.460 -0.025 0.000 1.224 49 Y HN 0.082 8.497 8.280 0.226 0.000 0.533 50 G N 6.614 115.024 108.800 -0.649 0.000 2.195 50 G HA2 -0.502 3.010 3.960 -0.746 0.000 0.224 50 G HA3 -0.502 3.225 3.960 -0.388 0.000 0.224 50 G C -0.720 174.025 174.900 -0.257 0.000 0.990 50 G CA -0.087 44.694 45.100 -0.531 0.000 0.639 50 G HN 0.150 8.037 8.290 -0.671 0.000 0.514 51 Y N 1.826 121.949 120.300 -0.296 0.000 2.242 51 Y HA -0.373 4.061 4.550 -0.194 0.000 0.291 51 Y C -0.811 174.902 175.900 -0.312 0.000 1.137 51 Y CA 3.895 61.805 58.100 -0.317 0.000 1.181 51 Y CB 0.932 39.104 38.460 -0.480 0.000 0.989 51 Y HN -0.778 7.409 8.280 -0.044 0.067 0.527 52 Y N -6.132 114.191 120.300 0.038 0.000 2.361 52 Y HA 0.885 5.772 4.550 0.134 -0.256 0.332 52 Y C -0.090 175.646 175.900 -0.273 0.000 1.101 52 Y CA -1.784 56.346 58.100 0.050 0.000 1.137 52 Y CB 1.624 40.220 38.460 0.226 0.000 1.207 52 Y HN -0.459 7.826 8.280 0.008 0.000 0.463 53 H N 1.154 120.370 119.070 0.243 0.000 2.821 53 H HA 0.672 5.391 4.556 0.033 -0.144 0.373 53 H C -1.288 174.042 175.328 0.004 0.000 1.165 53 H CA -1.265 54.822 56.048 0.065 0.000 1.154 53 H CB 4.755 34.520 29.762 0.006 0.000 1.765 53 H HN 0.180 8.705 8.280 0.408 0.000 0.549 54 E N -1.091 119.032 120.200 -0.129 0.000 2.212 54 E HA 0.788 5.290 4.350 -0.005 -0.155 0.268 54 E C -1.807 174.442 176.600 -0.585 0.000 0.902 54 E CA -2.008 54.295 56.400 -0.162 0.000 0.779 54 E CB 2.829 32.514 29.700 -0.024 0.000 1.172 54 E HN 0.328 8.584 8.360 -0.173 0.000 0.409 55 Y N -0.198 120.088 120.300 -0.024 0.000 2.492 55 Y HA 0.246 4.850 4.550 -0.116 -0.123 0.346 55 Y C -0.281 175.601 175.900 -0.029 0.000 0.997 55 Y CA -1.521 56.539 58.100 -0.066 0.000 1.025 55 Y CB 4.029 42.452 38.460 -0.061 0.000 1.263 55 Y HN 0.602 8.952 8.280 0.117 0.000 0.454 56 T N 4.884 119.506 114.554 0.114 0.000 2.919 56 T HA -0.007 4.315 4.350 -0.046 0.000 0.302 56 T C -0.537 174.233 174.700 0.116 0.000 1.031 56 T CA 1.590 63.712 62.100 0.036 0.000 1.127 56 T CB 0.452 69.303 68.868 -0.029 0.000 0.952 56 T HN 0.381 8.998 8.240 0.127 -0.301 0.540 57 V N 8.199 128.157 119.914 0.073 0.000 2.328 57 V HA 0.262 4.471 4.120 0.148 0.000 0.278 57 V C -0.559 175.591 176.094 0.093 0.000 1.021 57 V CA -1.210 61.162 62.300 0.120 0.000 0.838 57 V CB 1.089 33.017 31.823 0.175 0.000 0.999 57 V HN -0.280 7.916 8.190 0.009 0.000 0.447 58 I N 7.658 128.304 120.570 0.127 0.000 2.752 58 I HA -0.167 4.082 4.170 0.131 0.000 0.287 58 I C -0.548 175.622 176.117 0.089 0.000 1.188 58 I CA 1.051 62.428 61.300 0.128 0.000 1.427 58 I CB 0.776 38.872 38.000 0.160 0.000 1.365 58 I HN 0.264 8.561 8.210 0.144 0.000 0.585 59 T N 9.308 123.904 114.554 0.071 0.000 2.743 59 T HA 0.374 4.756 4.350 0.053 0.000 0.292 59 T C -1.999 172.735 174.700 0.056 0.000 0.972 59 T CA -1.523 60.609 62.100 0.053 0.000 0.967 59 T CB 0.487 69.373 68.868 0.030 0.000 0.926 59 T HN 0.148 8.432 8.240 0.073 0.000 0.459 60 P HA -0.177 4.273 4.420 0.049 0.000 0.265 60 P C 0.648 177.971 177.300 0.038 0.000 1.193 60 P CA 0.652 63.778 63.100 0.043 0.000 0.765 60 P CB 0.237 31.957 31.700 0.033 0.000 0.823 61 G N 2.404 111.228 108.800 0.039 0.000 2.234 61 G HA2 -0.352 3.627 3.960 0.032 0.000 0.260 61 G HA3 -0.352 3.624 3.960 0.028 0.000 0.260 61 G C -0.627 174.295 174.900 0.038 0.000 0.987 61 G CA -0.357 44.763 45.100 0.034 0.000 0.625 61 G HN 0.306 8.621 8.290 0.043 0.000 0.532 62 A N 0.671 123.519 122.820 0.047 0.000 2.425 62 A HA 0.057 4.399 4.320 0.037 0.000 0.249 62 A C 0.071 177.694 177.584 0.066 0.000 1.084 62 A CA 0.112 52.178 52.037 0.048 0.000 0.781 62 A CB 0.463 19.490 19.000 0.045 0.000 1.019 62 A HN -0.544 7.559 8.150 0.051 0.077 0.490 63 R N 0.593 121.128 120.500 0.058 0.000 2.200 63 R HA 0.018 4.400 4.340 0.071 0.000 0.208 63 R C 0.290 176.649 176.300 0.098 0.000 1.033 63 R CA 0.943 57.084 56.100 0.069 0.000 1.000 63 R CB 0.038 30.366 30.300 0.047 0.000 0.906 63 R HN 0.379 8.676 8.270 0.045 0.000 0.462 64 T N -3.556 111.047 114.554 0.082 0.000 2.870 64 T HA 0.268 4.686 4.350 0.113 0.000 0.277 64 T C 0.059 174.787 174.700 0.046 0.000 1.000 64 T CA -1.895 60.251 62.100 0.077 0.000 0.982 64 T CB 1.620 70.507 68.868 0.032 0.000 1.249 64 T HN -0.679 7.553 8.240 0.062 0.045 0.589 65 R N -1.406 119.046 120.500 -0.081 0.000 2.189 65 R HA -0.228 3.827 4.340 -0.474 0.000 0.223 65 R C 0.823 177.027 176.300 -0.160 0.000 1.092 65 R CA 1.676 57.592 56.100 -0.307 0.000 0.989 65 R CB 0.172 30.201 30.300 -0.451 0.000 0.876 65 R HN 0.309 8.548 8.270 -0.052 0.000 0.457 66 G N -2.650 106.111 108.800 -0.064 0.000 2.598 66 G HA2 -0.393 3.550 3.960 -0.028 0.000 0.244 66 G HA3 -0.393 3.541 3.960 -0.043 0.000 0.244 66 G C -0.186 174.689 174.900 -0.041 0.000 1.302 66 G CA 0.165 45.239 45.100 -0.043 0.000 0.903 66 G HN -0.505 7.720 8.290 -0.044 0.039 0.575 67 T N -0.823 113.690 114.554 -0.068 0.000 3.044 67 T HA 0.128 4.459 4.350 -0.031 0.000 0.260 67 T C -0.334 174.210 174.700 -0.261 0.000 1.019 67 T CA -0.675 61.361 62.100 -0.107 0.000 0.921 67 T CB 0.825 69.642 68.868 -0.084 0.000 1.053 67 T HN 0.173 8.374 8.240 -0.066 0.000 0.533 68 R N 1.521 121.887 120.500 -0.224 0.000 2.368 68 R HA 0.852 5.145 4.340 -0.437 -0.215 0.302 68 R C -0.974 175.154 176.300 -0.287 0.000 1.002 68 R CA -0.578 55.350 56.100 -0.287 0.000 0.929 68 R CB 1.804 32.056 30.300 -0.079 0.000 1.073 68 R HN -0.210 7.967 8.270 -0.155 0.000 0.464 69 R N 1.022 121.281 120.500 -0.402 0.000 2.739 69 R HA 0.790 5.199 4.340 -0.113 -0.137 0.271 69 R C -2.119 174.113 176.300 -0.112 0.000 1.010 69 R CA -1.897 54.069 56.100 -0.223 0.000 0.897 69 R CB 4.841 34.968 30.300 -0.289 0.000 1.236 69 R HN 0.595 8.507 8.270 -0.596 0.000 0.466 70 I N 0.980 121.598 120.570 0.080 0.000 2.433 70 I HA 0.787 5.289 4.170 0.181 -0.223 0.292 70 I C -1.465 174.784 176.117 0.221 0.000 1.001 70 I CA -1.404 60.006 61.300 0.182 0.000 1.119 70 I CB 3.439 41.564 38.000 0.209 0.000 1.289 70 I HN 0.378 8.655 8.210 0.112 0.000 0.438 71 I N 7.486 128.187 120.570 0.218 0.000 2.339 71 I HA 0.787 5.273 4.170 0.186 -0.204 0.290 71 I C 0.151 176.470 176.117 0.337 0.000 0.994 71 I CA -3.742 57.674 61.300 0.194 0.000 1.191 71 I CB -0.433 37.511 38.000 -0.093 0.000 1.343 71 I HN 0.654 9.016 8.210 0.252 0.000 0.458 72 T N 5.253 120.032 114.554 0.375 0.000 2.909 72 T HA 0.448 5.058 4.350 0.238 -0.117 0.286 72 T C -0.127 174.810 174.700 0.395 0.000 1.002 72 T CA -2.112 60.175 62.100 0.311 0.000 1.074 72 T CB 1.626 70.641 68.868 0.244 0.000 0.984 72 T HN 0.232 8.726 8.240 0.423 0.000 0.495 73 G N 1.382 110.353 108.800 0.284 0.000 2.509 73 G HA2 0.203 4.263 3.960 -0.074 0.000 0.328 73 G HA3 0.203 4.467 3.960 0.245 -0.156 0.328 73 G C -0.980 173.710 174.900 -0.350 0.000 1.194 73 G CA -1.984 43.132 45.100 0.026 0.000 0.967 73 G HN 0.004 8.428 8.290 0.223 0.000 0.488 74 E N -2.167 117.424 120.200 -1.016 0.000 2.358 74 E HA -0.091 4.032 4.350 -0.378 0.000 0.195 74 E C 0.194 176.626 176.600 -0.280 0.000 1.010 74 E CA 1.144 57.176 56.400 -0.613 0.000 0.856 74 E CB 0.181 29.442 29.700 -0.732 0.000 0.795 74 E HN 0.188 7.264 8.360 -2.140 0.000 0.504 75 A N 0.463 123.189 122.820 -0.157 0.000 2.332 75 A HA 0.115 4.426 4.320 -0.015 0.000 0.258 75 A C -0.095 177.472 177.584 -0.028 0.000 1.087 75 A CA -0.277 51.749 52.037 -0.017 0.000 0.802 75 A CB 0.694 19.745 19.000 0.085 0.000 1.042 75 A HN -0.747 7.450 8.150 -0.173 -0.150 0.489 76 T N 3.089 117.633 114.554 -0.016 0.000 2.871 76 T HA -0.225 4.107 4.350 -0.029 0.000 0.296 76 T C 0.068 174.754 174.700 -0.024 0.000 0.998 76 T CA 2.311 64.398 62.100 -0.021 0.000 1.162 76 T CB 0.013 68.874 68.868 -0.012 0.000 0.947 76 T HN 0.095 8.331 8.240 -0.007 0.000 0.536 77 Q N -1.629 118.149 119.800 -0.036 0.000 2.460 77 Q HA -0.420 3.890 4.340 -0.049 0.000 0.248 77 Q C -0.885 175.069 176.000 -0.076 0.000 0.847 77 Q CA 1.290 57.064 55.803 -0.048 0.000 1.214 77 Q CB -2.216 26.500 28.738 -0.038 0.000 1.523 77 Q HN 0.200 8.447 8.270 -0.037 0.000 0.602 78 E N 0.958 121.113 120.200 -0.074 0.000 1.963 78 E HA -0.050 4.176 4.350 -0.208 0.000 0.274 78 E C -2.126 174.365 176.600 -0.182 0.000 1.061 78 E CA -0.464 55.855 56.400 -0.134 0.000 0.847 78 E CB 0.310 30.014 29.700 0.008 0.000 1.083 78 E HN -0.615 7.668 8.360 -0.052 0.046 0.402 79 D N 5.998 126.203 120.400 -0.326 0.000 2.896 79 D HA 0.622 5.377 4.640 -0.068 -0.155 0.241 79 D C -1.624 174.485 176.300 -0.319 0.000 1.188 79 D CA -0.646 53.239 54.000 -0.193 0.000 0.879 79 D CB 4.131 44.900 40.800 -0.053 0.000 1.553 79 D HN -0.330 7.814 8.370 -0.377 0.000 0.515 80 Y N 0.194 120.578 120.300 0.140 0.000 2.393 80 Y HA 0.597 5.431 4.550 0.185 -0.172 0.341 80 Y C -1.113 174.938 175.900 0.252 0.000 0.988 80 Y CA -1.714 56.495 58.100 0.183 0.000 1.078 80 Y CB 3.073 41.601 38.460 0.113 0.000 1.203 80 Y HN 0.730 9.140 8.280 0.216 0.000 0.453 81 Y N 4.621 125.083 120.300 0.270 0.000 2.342 81 Y HA 0.719 5.505 4.550 0.120 -0.165 0.334 81 Y C -1.648 174.304 175.900 0.088 0.000 1.067 81 Y CA -1.772 56.414 58.100 0.143 0.000 1.128 81 Y CB 3.383 41.884 38.460 0.068 0.000 1.200 81 Y HN 0.795 9.360 8.280 0.475 0.000 0.464 82 T N 6.673 120.763 114.554 -0.774 0.000 2.861 82 T HA 0.447 4.485 4.350 -0.660 -0.084 0.287 82 T C -1.120 172.922 174.700 -1.096 0.000 1.003 82 T CA -2.187 59.388 62.100 -0.875 0.000 0.977 82 T CB 2.035 70.288 68.868 -1.026 0.000 0.996 82 T HN 0.104 7.850 8.240 -0.824 0.000 0.448 83 G N 4.080 112.480 108.800 -0.668 0.000 3.324 83 G HA2 0.190 3.861 3.960 -0.482 0.000 0.251 83 G HA3 0.190 4.055 3.960 -0.159 0.000 0.251 83 G C -1.428 173.316 174.900 -0.261 0.000 1.072 83 G CA 0.144 45.009 45.100 -0.391 0.000 0.787 83 G HN 0.768 8.774 8.290 -0.473 0.000 0.537 84 D N -0.948 119.262 120.400 -0.316 0.000 2.720 84 D HA 0.042 4.592 4.640 -0.150 0.000 0.285 84 D C -0.574 175.605 176.300 -0.201 0.000 1.359 84 D CA -2.032 51.845 54.000 -0.205 0.000 0.818 84 D CB -0.584 40.127 40.800 -0.149 0.000 1.108 84 D HN -0.747 7.303 8.370 -0.424 0.066 0.474 85 H N 0.683 119.468 119.070 -0.475 0.000 2.748 85 H HA -0.444 3.557 4.556 -0.925 0.000 0.322 85 H C -1.332 173.720 175.328 -0.461 0.000 1.208 85 H CA 1.815 57.508 56.048 -0.592 0.000 1.151 85 H CB -2.331 27.242 29.762 -0.315 0.000 1.505 85 H HN 0.009 8.041 8.280 -0.414 0.000 0.429 86 Y N -8.989 111.089 120.300 -0.371 0.000 4.943 86 Y HA -0.542 3.491 4.550 -0.861 0.000 0.258 86 Y C -0.515 175.226 175.900 -0.266 0.000 0.930 86 Y CA 0.934 58.806 58.100 -0.381 0.000 1.902 86 Y CB -3.157 35.328 38.460 0.041 0.000 1.386 86 Y HN -0.237 7.571 8.280 -0.787 0.000 0.558 87 A N -0.547 122.174 122.820 -0.165 0.000 1.874 87 A HA -0.026 4.320 4.320 0.042 0.000 0.214 87 A C -0.065 177.467 177.584 -0.086 0.000 1.189 87 A CA 1.966 53.969 52.037 -0.058 0.000 0.615 87 A CB 0.668 19.639 19.000 -0.048 0.000 0.830 87 A HN -0.107 7.977 8.150 -0.232 -0.074 0.443 88 T N -4.430 109.964 114.554 -0.267 0.000 2.906 88 T HA 0.239 4.600 4.350 0.019 0.000 0.295 88 T C -1.895 172.569 174.700 -0.394 0.000 1.075 88 T CA -1.353 60.654 62.100 -0.154 0.000 1.005 88 T CB 2.614 71.448 68.868 -0.057 0.000 1.136 88 T HN -0.414 7.985 8.240 -0.373 -0.383 0.498 89 F N -0.923 119.030 119.950 0.005 0.000 2.588 89 F HA 0.663 5.405 4.527 0.023 -0.201 0.310 89 F C -1.126 174.746 175.800 0.119 0.000 1.082 89 F CA -1.259 56.763 58.000 0.036 0.000 0.929 89 F CB 4.821 43.806 39.000 -0.024 0.000 1.254 89 F HN 0.311 8.751 8.300 0.234 0.000 0.455 90 S N -0.219 115.717 115.700 0.393 0.000 2.542 90 S HA 0.650 5.401 4.470 0.282 -0.112 0.293 90 S C -1.513 173.294 174.600 0.345 0.000 1.089 90 S CA -0.917 57.472 58.200 0.316 0.000 0.961 90 S CB 2.945 66.282 63.200 0.229 0.000 1.062 90 S HN 0.399 8.957 8.310 0.414 0.000 0.483 91 L N 3.341 124.711 121.223 0.244 0.000 2.380 91 L HA 0.187 4.634 4.340 -0.050 -0.137 0.273 91 L C -0.886 176.001 176.870 0.029 0.000 1.138 91 L CA -0.037 54.839 54.840 0.060 0.000 0.832 91 L CB 1.391 43.461 42.059 0.019 0.000 1.124 91 L HN 0.249 8.615 8.230 0.227 0.000 0.454 92 I N 2.943 123.498 120.570 -0.024 0.000 2.365 92 I HA 0.165 4.489 4.170 0.001 -0.152 0.291 92 I C -0.755 175.340 176.117 -0.036 0.000 1.004 92 I CA -0.087 61.205 61.300 -0.014 0.000 1.311 92 I CB 0.778 38.775 38.000 -0.006 0.000 1.401 92 I HN 0.223 8.382 8.210 -0.085 0.000 0.491 93 D N 6.948 127.332 120.400 -0.026 0.000 2.412 93 D HA 0.282 4.904 4.640 -0.030 0.000 0.224 93 D C -0.067 176.216 176.300 -0.028 0.000 1.093 93 D CA -1.819 52.165 54.000 -0.026 0.000 0.850 93 D CB 1.447 42.237 40.800 -0.016 0.000 1.046 93 D HN 0.197 8.554 8.370 -0.022 0.000 0.507 94 Q N 5.233 125.015 119.800 -0.030 0.000 2.488 94 Q HA -0.125 4.197 4.340 -0.031 0.000 0.211 94 Q C 1.047 177.033 176.000 -0.024 0.000 0.967 94 Q CA 2.008 57.794 55.803 -0.029 0.000 0.926 94 Q CB 0.081 28.801 28.738 -0.030 0.000 0.992 94 Q HN 0.601 8.852 8.270 -0.032 0.000 0.506 95 T N -4.174 110.367 114.554 -0.021 0.000 3.129 95 T HA -0.047 4.293 4.350 -0.017 0.000 0.251 95 T C -0.438 174.252 174.700 -0.017 0.000 1.117 95 T CA 0.086 62.175 62.100 -0.017 0.000 1.034 95 T CB 0.376 69.235 68.868 -0.014 0.000 0.968 95 T HN -0.105 8.354 8.240 -0.021 -0.232 0.526 96 c N 0.000 118.589 118.600 -0.019 0.000 2.653 96 c HA 0.000 4.560 4.570 -0.017 0.000 0.325 96 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 96 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 96 c HN 0.000 8.151 8.230 -0.021 0.066 0.568