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 2hid_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIHARPATV LVQTASKYDA DVNLEYNGKT VNLKSIMGVV DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KSEGLGE 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 2 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 2 A C 0.000 177.587 177.584 0.006 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 Q N -4.562 115.242 119.800 0.008 0.000 2.894 3 Q HA 0.168 4.587 4.340 0.040 -0.054 0.328 3 Q C -1.733 174.279 176.000 0.019 0.000 0.807 3 Q CA -0.728 55.090 55.803 0.025 0.000 0.831 3 Q CB 1.869 30.620 28.738 0.023 0.000 1.389 3 Q HN -0.416 7.854 8.270 -0.000 0.000 0.489 4 K N -2.846 117.575 120.400 0.034 0.000 2.735 4 K HA 0.306 4.559 4.320 -0.112 0.000 0.295 4 K C -2.425 174.121 176.600 -0.090 0.000 1.052 4 K CA -0.296 55.949 56.287 -0.070 0.000 0.853 4 K CB 4.123 36.567 32.500 -0.092 0.000 1.535 4 K HN 0.169 8.461 8.250 0.070 0.000 0.383 5 T N 0.649 115.004 114.554 -0.330 0.000 2.886 5 T HA 0.612 5.133 4.350 0.029 -0.154 0.292 5 T C -1.192 173.216 174.700 -0.487 0.000 1.012 5 T CA -0.678 61.302 62.100 -0.199 0.000 0.982 5 T CB 1.364 70.165 68.868 -0.111 0.000 1.018 5 T HN 0.029 7.982 8.240 -0.478 0.000 0.451 6 F N 3.920 123.880 119.950 0.016 0.000 2.561 6 F HA 0.272 4.935 4.527 0.006 -0.133 0.321 6 F C -1.382 174.429 175.800 0.019 0.000 1.065 6 F CA -1.307 56.699 58.000 0.010 0.000 0.934 6 F CB 5.002 44.001 39.000 -0.001 0.000 1.215 6 F HN -0.020 8.463 8.300 0.305 0.000 0.471 7 K N 3.566 124.075 120.400 0.183 0.000 2.347 7 K HA 0.327 4.839 4.320 0.114 -0.123 0.262 7 K C -0.425 176.238 176.600 0.105 0.000 1.052 7 K CA -1.054 55.302 56.287 0.115 0.000 0.946 7 K CB 0.606 33.147 32.500 0.068 0.000 1.220 7 K HN -0.296 7.924 8.250 0.188 0.142 0.450 8 V N 8.589 128.555 119.914 0.085 0.000 2.458 8 V HA -0.231 3.910 4.120 0.035 0.000 0.287 8 V C -0.017 176.099 176.094 0.037 0.000 1.009 8 V CA 1.290 63.614 62.300 0.040 0.000 1.091 8 V CB -0.803 31.017 31.823 -0.005 0.000 0.960 8 V HN 0.050 8.298 8.190 0.097 0.000 0.476 9 T N 8.136 122.709 114.554 0.032 0.000 2.975 9 T HA 0.072 4.441 4.350 0.031 0.000 0.257 9 T C -0.858 173.854 174.700 0.022 0.000 1.003 9 T CA -0.473 61.645 62.100 0.029 0.000 0.932 9 T CB 0.563 69.450 68.868 0.032 0.000 1.087 9 T HN 0.103 8.361 8.240 0.030 0.000 0.512 10 A N 3.880 126.710 122.820 0.016 0.000 2.545 10 A HA -0.173 4.158 4.320 0.018 0.000 0.253 10 A C -0.787 176.811 177.584 0.023 0.000 1.074 10 A CA 0.530 52.577 52.037 0.017 0.000 0.760 10 A CB 0.438 19.445 19.000 0.012 0.000 1.005 10 A HN -0.892 7.265 8.150 0.012 0.000 0.506 11 D N 0.516 120.929 120.400 0.023 0.000 2.441 11 D HA -0.150 4.501 4.640 0.019 0.000 0.243 11 D C -0.794 175.521 176.300 0.024 0.000 1.257 11 D CA 0.273 54.285 54.000 0.020 0.000 1.027 11 D CB -1.918 38.891 40.800 0.015 0.000 1.084 11 D HN 0.043 8.426 8.370 0.021 0.000 0.514 12 S N 1.938 117.655 115.700 0.029 0.000 1.409 12 S HA -0.044 4.422 4.470 -0.006 0.000 0.128 12 S C -0.075 174.554 174.600 0.049 0.000 0.536 12 S CA 0.285 58.502 58.200 0.028 0.000 1.628 12 S CB 1.079 64.323 63.200 0.072 0.000 0.870 12 S HN 0.084 8.395 8.310 0.027 0.015 0.292 13 G N 2.264 111.103 108.800 0.064 0.000 2.428 13 G HA2 -0.191 3.734 3.960 0.005 0.000 0.202 13 G HA3 -0.191 3.796 3.960 0.045 0.000 0.202 13 G C -1.698 173.252 174.900 0.083 0.000 1.247 13 G CA -0.481 44.648 45.100 0.049 0.000 1.020 13 G HN -0.584 7.738 8.290 0.053 0.000 0.529 14 I N 3.426 124.019 120.570 0.038 0.000 2.420 14 I HA 0.362 4.487 4.170 -0.076 0.000 0.282 14 I C -1.711 174.426 176.117 0.033 0.000 1.019 14 I CA -1.718 59.565 61.300 -0.028 0.000 1.130 14 I CB -1.317 36.614 38.000 -0.115 0.000 1.262 14 I HN -0.218 7.994 8.210 0.003 0.000 0.454 15 H N 5.725 124.765 119.070 -0.050 0.000 4.756 15 H HA 0.286 4.819 4.556 -0.037 0.000 0.239 15 H C 0.348 175.656 175.328 -0.032 0.000 1.372 15 H CA -0.533 55.493 56.048 -0.037 0.000 0.781 15 H CB 0.115 29.860 29.762 -0.028 0.000 1.367 15 H HN -0.134 7.865 8.280 -0.469 0.000 0.487 16 A N -2.679 120.098 122.820 -0.071 0.000 2.030 16 A HA -0.007 4.271 4.320 -0.070 0.000 0.215 16 A C 1.726 179.187 177.584 -0.205 0.000 1.164 16 A CA 2.384 54.372 52.037 -0.082 0.000 0.697 16 A CB -0.142 18.881 19.000 0.038 0.000 0.827 16 A HN 0.331 8.638 8.150 0.261 0.000 0.457 17 R N -1.565 118.685 120.500 -0.417 0.000 2.070 17 R HA -0.159 4.097 4.340 -0.141 0.000 0.233 17 R C -1.039 175.103 176.300 -0.263 0.000 1.137 17 R CA 5.437 61.362 56.100 -0.292 0.000 0.945 17 R CB -1.880 28.253 30.300 -0.278 0.000 0.845 17 R HN -0.629 7.196 8.270 -0.742 0.000 0.430 18 P HA 0.055 4.374 4.420 -0.168 0.000 0.227 18 P C 0.053 177.250 177.300 -0.171 0.000 1.161 18 P CA 1.927 64.894 63.100 -0.221 0.000 0.788 18 P CB -0.546 31.019 31.700 -0.224 0.000 0.822 19 A N -2.731 119.983 122.820 -0.177 0.000 2.119 19 A HA -0.099 4.159 4.320 -0.103 0.000 0.216 19 A C 1.734 179.267 177.584 -0.084 0.000 1.152 19 A CA 2.369 54.339 52.037 -0.112 0.000 0.708 19 A CB -0.579 18.366 19.000 -0.091 0.000 0.805 19 A HN -0.449 7.447 8.150 -0.241 0.109 0.460 20 T N 1.338 115.838 114.554 -0.090 0.000 2.976 20 T HA -0.116 4.206 4.350 -0.047 0.000 0.257 20 T C 1.496 176.163 174.700 -0.055 0.000 1.051 20 T CA 3.840 65.904 62.100 -0.060 0.000 1.141 20 T CB 0.083 68.918 68.868 -0.054 0.000 0.881 20 T HN -0.387 7.639 8.240 -0.119 0.143 0.461 21 V N 2.023 121.896 119.914 -0.068 0.000 2.719 21 V HA -0.211 3.884 4.120 -0.042 0.000 0.252 21 V C 0.293 176.354 176.094 -0.055 0.000 1.065 21 V CA 2.235 64.501 62.300 -0.056 0.000 1.086 21 V CB -0.023 31.763 31.823 -0.063 0.000 0.700 21 V HN -0.787 7.351 8.190 -0.088 0.000 0.467 22 L N -2.286 118.894 121.223 -0.072 0.000 2.209 22 L HA -0.172 4.122 4.340 -0.076 0.000 0.207 22 L C 1.867 178.710 176.870 -0.044 0.000 1.094 22 L CA 2.790 57.586 54.840 -0.074 0.000 0.790 22 L CB -0.299 41.698 42.059 -0.103 0.000 0.932 22 L HN -0.534 7.624 8.230 -0.084 0.022 0.447 23 V N -0.835 119.055 119.914 -0.039 0.000 2.548 23 V HA -0.395 3.716 4.120 -0.016 0.000 0.249 23 V C 1.386 177.477 176.094 -0.005 0.000 1.055 23 V CA 3.006 65.294 62.300 -0.020 0.000 1.065 23 V CB 0.152 31.961 31.823 -0.023 0.000 0.681 23 V HN -0.730 7.430 8.190 -0.050 0.000 0.462 24 Q N -1.474 118.320 119.800 -0.010 0.000 2.049 24 Q HA -0.246 4.090 4.340 -0.006 0.000 0.198 24 Q C 2.466 178.478 176.000 0.019 0.000 0.971 24 Q CA 3.183 58.984 55.803 -0.004 0.000 0.833 24 Q CB -0.453 28.277 28.738 -0.013 0.000 0.896 24 Q HN -0.560 7.676 8.270 -0.021 0.021 0.434 25 T N 1.504 116.079 114.554 0.034 0.000 2.708 25 T HA -0.348 4.065 4.350 0.105 0.000 0.266 25 T C 2.070 176.893 174.700 0.204 0.000 1.037 25 T CA 3.639 65.802 62.100 0.105 0.000 1.146 25 T CB -0.572 68.341 68.868 0.076 0.000 0.865 25 T HN -0.715 7.531 8.240 0.010 0.000 0.435 26 A N 0.874 123.768 122.820 0.125 0.000 1.972 26 A HA -0.170 4.275 4.320 0.209 0.000 0.219 26 A C 2.441 180.121 177.584 0.161 0.000 1.169 26 A CA 2.792 54.919 52.037 0.150 0.000 0.635 26 A CB -1.016 18.013 19.000 0.048 0.000 0.810 26 A HN -0.299 7.884 8.150 0.056 0.000 0.446 27 S N -3.506 112.242 115.700 0.081 0.000 2.423 27 S HA -0.253 4.240 4.470 0.038 0.000 0.231 27 S C 0.932 175.531 174.600 -0.002 0.000 1.014 27 S CA 2.686 60.907 58.200 0.035 0.000 0.965 27 S CB -0.062 63.142 63.200 0.006 0.000 0.785 27 S HN -0.518 7.715 8.310 0.060 0.113 0.495 28 K N -2.055 118.321 120.400 -0.040 0.000 2.283 28 K HA -0.166 4.029 4.320 -0.208 0.000 0.202 28 K C 0.582 176.912 176.600 -0.449 0.000 1.048 28 K CA 0.714 56.835 56.287 -0.278 0.000 0.948 28 K CB 0.335 32.578 32.500 -0.429 0.000 0.742 28 K HN -0.573 7.553 8.250 0.032 0.143 0.458 29 Y N -2.134 118.161 120.300 -0.008 0.000 2.341 29 Y HA -0.032 4.621 4.550 -0.003 -0.104 0.337 29 Y C -0.396 175.502 175.900 -0.003 0.000 1.014 29 Y CA -0.533 57.565 58.100 -0.004 0.000 1.111 29 Y CB 0.919 39.378 38.460 -0.002 0.000 1.194 29 Y HN -0.738 7.533 8.280 0.231 0.148 0.462 30 D N 2.742 123.211 120.400 0.115 0.000 2.312 30 D HA -0.127 4.544 4.640 0.050 0.000 0.211 30 D C 0.335 176.681 176.300 0.077 0.000 0.964 30 D CA 1.430 55.471 54.000 0.069 0.000 0.877 30 D CB 0.323 41.148 40.800 0.041 0.000 0.924 30 D HN -0.095 8.500 8.370 0.099 -0.166 0.515 31 A N -1.497 121.387 122.820 0.106 0.000 2.475 31 A HA -0.235 4.116 4.320 0.051 0.000 0.239 31 A C -0.759 176.856 177.584 0.052 0.000 1.087 31 A CA 0.465 52.542 52.037 0.067 0.000 0.779 31 A CB 0.747 19.781 19.000 0.057 0.000 1.036 31 A HN -0.776 7.633 8.150 0.160 -0.162 0.506 32 D N 1.005 121.424 120.400 0.032 0.000 2.365 32 D HA 0.102 4.759 4.640 0.029 0.000 0.237 32 D C -1.413 174.897 176.300 0.018 0.000 1.190 32 D CA 0.204 54.219 54.000 0.025 0.000 0.867 32 D CB -0.027 40.785 40.800 0.020 0.000 1.050 32 D HN -0.237 8.037 8.370 0.028 0.113 0.491 33 V N 5.704 125.629 119.914 0.017 0.000 2.350 33 V HA 0.560 4.927 4.120 0.000 -0.247 0.276 33 V C -0.745 175.353 176.094 0.007 0.000 1.028 33 V CA -1.358 60.945 62.300 0.004 0.000 0.860 33 V CB 0.111 31.931 31.823 -0.005 0.000 0.990 33 V HN -0.069 8.137 8.190 0.025 0.000 0.453 34 N N 7.403 126.109 118.700 0.011 0.000 2.381 34 N HA 0.321 5.141 4.740 0.012 -0.073 0.294 34 N C -2.393 173.130 175.510 0.022 0.000 1.216 34 N CA -1.553 51.506 53.050 0.016 0.000 0.803 34 N CB 3.841 42.340 38.487 0.021 0.000 1.372 34 N HN 0.017 8.404 8.380 0.013 0.000 0.500 35 L N 0.126 121.365 121.223 0.027 0.000 2.341 35 L HA 0.322 4.691 4.340 0.048 0.000 0.278 35 L C -2.057 174.857 176.870 0.074 0.000 1.005 35 L CA -0.836 54.029 54.840 0.042 0.000 0.818 35 L CB 3.790 45.859 42.059 0.018 0.000 1.259 35 L HN -0.181 8.064 8.230 0.025 0.000 0.418 36 E N 6.784 127.045 120.200 0.102 0.000 2.158 36 E HA 0.605 5.190 4.350 0.096 -0.177 0.271 36 E C -1.921 174.802 176.600 0.204 0.000 0.911 36 E CA -1.826 54.642 56.400 0.114 0.000 0.767 36 E CB 2.899 32.645 29.700 0.078 0.000 1.120 36 E HN -0.024 8.399 8.360 0.105 0.000 0.405 37 Y N 6.833 127.144 120.300 0.019 0.000 2.480 37 Y HA 0.217 4.781 4.550 0.023 0.000 0.329 37 Y C -1.365 174.544 175.900 0.016 0.000 1.127 37 Y CA 0.264 58.376 58.100 0.020 0.000 1.037 37 Y CB 3.818 42.290 38.460 0.020 0.000 1.320 37 Y HN 0.215 8.593 8.280 0.163 0.000 0.446 38 N N 7.796 126.107 118.700 -0.648 0.000 2.747 38 N HA -0.338 4.141 4.740 -0.436 0.000 0.249 38 N C -0.322 175.096 175.510 -0.153 0.000 1.107 38 N CA 1.125 53.950 53.050 -0.375 0.000 0.707 38 N CB -0.509 37.865 38.487 -0.188 0.000 1.054 38 N HN 1.090 8.817 8.380 -1.088 0.000 0.555 39 G N -4.734 103.991 108.800 -0.125 0.000 2.283 39 G HA2 -0.479 3.454 3.960 -0.045 0.000 0.280 39 G HA3 -0.479 3.446 3.960 -0.057 0.000 0.280 39 G C -1.181 173.706 174.900 -0.022 0.000 1.029 39 G CA 0.419 45.485 45.100 -0.057 0.000 0.840 39 G HN 0.256 8.433 8.290 -0.162 0.016 0.505 40 K N -0.296 120.103 120.400 -0.002 0.000 2.371 40 K HA 0.338 4.666 4.320 0.014 0.000 0.251 40 K C -1.294 175.331 176.600 0.041 0.000 0.934 40 K CA -1.648 54.653 56.287 0.023 0.000 0.798 40 K CB 3.036 35.558 32.500 0.037 0.000 1.204 40 K HN -0.529 7.582 8.250 -0.004 0.137 0.427 41 T N 4.455 119.029 114.554 0.034 0.000 2.795 41 T HA 0.294 4.671 4.350 0.045 0.000 0.282 41 T C -0.343 174.379 174.700 0.036 0.000 0.980 41 T CA -0.632 61.489 62.100 0.036 0.000 1.012 41 T CB 0.243 69.126 68.868 0.026 0.000 0.936 41 T HN 0.144 8.399 8.240 0.026 0.000 0.457 42 V N 2.527 122.465 119.914 0.039 0.000 3.084 42 V HA 0.523 4.660 4.120 0.027 0.000 0.311 42 V C -1.892 174.216 176.094 0.023 0.000 1.311 42 V CA -3.229 59.090 62.300 0.031 0.000 1.062 42 V CB 2.517 34.362 31.823 0.037 0.000 1.113 42 V HN 0.188 8.404 8.190 0.045 0.000 0.468 43 N N -0.887 117.823 118.700 0.016 0.000 2.399 43 N HA 0.144 4.891 4.740 0.012 0.000 0.295 43 N C 0.096 175.607 175.510 0.002 0.000 1.048 43 N CA -1.158 51.898 53.050 0.010 0.000 0.886 43 N CB 1.848 40.340 38.487 0.009 0.000 1.185 43 N HN -0.091 8.298 8.380 0.015 0.000 0.487 44 L N 4.376 125.597 121.223 -0.003 0.000 2.362 44 L HA -0.036 4.289 4.340 -0.025 0.000 0.219 44 L C 0.095 176.954 176.870 -0.018 0.000 1.134 44 L CA 1.364 56.193 54.840 -0.018 0.000 0.807 44 L CB 0.513 42.558 42.059 -0.024 0.000 0.927 44 L HN -0.032 8.200 8.230 0.002 0.000 0.447 45 K N -3.626 116.769 120.400 -0.008 0.000 2.684 45 K HA 0.096 4.408 4.320 -0.012 0.000 0.215 45 K C -0.996 175.599 176.600 -0.008 0.000 1.073 45 K CA -0.336 55.946 56.287 -0.007 0.000 1.197 45 K CB -0.542 31.959 32.500 0.001 0.000 0.955 45 K HN -0.022 8.338 8.250 -0.002 -0.111 0.473 46 S N -0.637 115.057 115.700 -0.010 0.000 2.519 46 S HA 0.155 4.622 4.470 -0.005 0.000 0.309 46 S C -0.148 174.445 174.600 -0.012 0.000 1.100 46 S CA -1.612 56.584 58.200 -0.007 0.000 1.059 46 S CB 1.203 64.403 63.200 -0.000 0.000 1.008 46 S HN -0.760 7.443 8.310 -0.013 0.100 0.478 47 I N 7.595 128.159 120.570 -0.010 0.000 2.585 47 I HA -0.109 4.048 4.170 -0.022 0.000 0.254 47 I C 1.229 177.346 176.117 -0.001 0.000 1.129 47 I CA 2.063 63.357 61.300 -0.011 0.000 1.455 47 I CB 0.499 38.493 38.000 -0.009 0.000 1.111 47 I HN 0.802 9.009 8.210 -0.006 0.000 0.433 48 M N -0.578 119.024 119.600 0.003 0.000 2.435 48 M HA -0.084 4.403 4.480 0.012 0.000 0.265 48 M C 1.545 177.851 176.300 0.011 0.000 1.104 48 M CA 2.515 57.820 55.300 0.009 0.000 1.140 48 M CB 0.025 32.631 32.600 0.009 0.000 1.372 48 M HN -0.041 8.250 8.290 0.002 0.000 0.456 49 G N -1.663 107.142 108.800 0.008 0.000 2.421 49 G HA2 -0.303 3.667 3.960 0.017 0.000 0.216 49 G HA3 -0.303 3.664 3.960 0.012 0.000 0.216 49 G C 0.757 175.667 174.900 0.016 0.000 1.171 49 G CA 2.071 47.179 45.100 0.013 0.000 0.775 49 G HN -0.524 7.769 8.290 0.005 0.000 0.543 50 V N 1.142 121.059 119.914 0.004 0.000 2.515 50 V HA -0.292 3.830 4.120 0.003 0.000 0.250 50 V C 1.255 177.351 176.094 0.004 0.000 1.058 50 V CA 1.931 64.228 62.300 -0.005 0.000 1.064 50 V CB 0.325 32.128 31.823 -0.033 0.000 0.675 50 V HN -0.903 7.286 8.190 -0.002 0.000 0.461 51 V N -1.347 118.573 119.914 0.012 0.000 2.490 51 V HA -0.417 3.717 4.120 0.023 0.000 0.250 51 V C 1.787 177.898 176.094 0.028 0.000 1.061 51 V CA 3.327 65.640 62.300 0.022 0.000 1.064 51 V CB -0.854 30.983 31.823 0.024 0.000 0.670 51 V HN -0.700 7.394 8.190 0.009 0.101 0.461 52 S N -0.782 114.936 115.700 0.030 0.000 2.402 52 S HA -0.251 4.238 4.470 0.032 0.000 0.229 52 S C 1.980 176.614 174.600 0.056 0.000 1.021 52 S CA 2.615 60.837 58.200 0.037 0.000 0.974 52 S CB 0.118 63.337 63.200 0.032 0.000 0.800 52 S HN -0.545 7.672 8.310 0.025 0.109 0.484 53 L N 0.084 121.349 121.223 0.070 0.000 2.056 53 L HA -0.200 4.224 4.340 0.139 0.000 0.207 53 L C 0.998 177.956 176.870 0.145 0.000 1.078 53 L CA 1.332 56.252 54.840 0.134 0.000 0.749 53 L CB 0.399 42.557 42.059 0.165 0.000 0.901 53 L HN -0.937 7.196 8.230 0.053 0.129 0.433 54 G N -1.570 107.279 108.800 0.081 0.000 2.303 54 G HA2 -0.366 3.619 3.960 0.043 0.000 0.260 54 G HA3 -0.366 3.647 3.960 0.089 0.000 0.260 54 G C -0.203 174.739 174.900 0.070 0.000 1.106 54 G CA -0.096 45.047 45.100 0.072 0.000 0.900 54 G HN -0.702 7.617 8.290 0.048 0.000 0.495 55 I N -0.677 119.857 120.570 -0.061 0.000 2.575 55 I HA -0.161 3.846 4.170 -0.271 0.000 0.285 55 I C -1.243 174.817 176.117 -0.094 0.000 1.085 55 I CA 0.451 61.599 61.300 -0.254 0.000 1.403 55 I CB 0.074 37.762 38.000 -0.520 0.000 1.409 55 I HN -0.334 7.833 8.210 -0.071 0.000 0.557 56 A N 7.136 129.927 122.820 -0.048 0.000 2.483 56 A HA 0.320 4.639 4.320 -0.002 0.000 0.286 56 A C -2.251 175.336 177.584 0.004 0.000 1.207 56 A CA -1.327 50.710 52.037 0.001 0.000 0.764 56 A CB 2.690 21.712 19.000 0.035 0.000 1.341 56 A HN 0.137 8.263 8.150 -0.041 0.000 0.428 57 K N -1.093 119.316 120.400 0.016 0.000 2.440 57 K HA -0.346 3.983 4.320 0.014 0.000 0.270 57 K C 0.838 177.459 176.600 0.036 0.000 0.980 57 K CA 0.568 56.867 56.287 0.021 0.000 0.953 57 K CB -0.253 32.260 32.500 0.021 0.000 0.925 57 K HN -0.142 8.118 8.250 0.017 0.000 0.497 58 G N 0.867 109.690 108.800 0.039 0.000 2.324 58 G HA2 -0.467 3.568 3.960 0.048 0.000 0.292 58 G HA3 -0.467 3.520 3.960 0.046 0.000 0.292 58 G C -1.635 173.312 174.900 0.079 0.000 1.079 58 G CA 0.084 45.215 45.100 0.051 0.000 1.026 58 G HN 0.206 8.515 8.290 0.033 0.000 0.506 59 A N -2.129 120.747 122.820 0.093 0.000 2.387 59 A HA 0.366 4.809 4.320 0.205 0.000 0.298 59 A C -2.355 175.348 177.584 0.198 0.000 1.165 59 A CA -1.305 50.842 52.037 0.184 0.000 0.814 59 A CB 2.640 21.745 19.000 0.175 0.000 1.357 59 A HN -0.691 7.499 8.150 0.066 0.000 0.443 60 E N -1.533 118.861 120.200 0.323 0.000 2.234 60 E HA 0.778 5.384 4.350 0.182 -0.147 0.266 60 E C -1.028 175.785 176.600 0.355 0.000 0.877 60 E CA -1.164 55.380 56.400 0.240 0.000 0.758 60 E CB 2.908 32.691 29.700 0.138 0.000 1.170 60 E HN 0.077 8.729 8.360 0.487 0.000 0.415 61 I N -1.764 118.969 120.570 0.272 0.000 3.108 61 I HA 0.791 5.314 4.170 0.404 -0.110 0.312 61 I C -1.640 174.611 176.117 0.222 0.000 1.095 61 I CA -2.381 59.095 61.300 0.293 0.000 1.000 61 I CB 3.790 41.907 38.000 0.194 0.000 1.229 61 I HN 0.163 8.508 8.210 0.224 0.000 0.454 62 T N 2.899 117.567 114.554 0.190 0.000 2.949 62 T HA 0.560 5.175 4.350 0.174 -0.161 0.300 62 T C -0.757 174.032 174.700 0.148 0.000 0.988 62 T CA -0.474 61.719 62.100 0.154 0.000 0.993 62 T CB 1.390 70.313 68.868 0.091 0.000 0.984 62 T HN -0.113 8.241 8.240 0.190 0.000 0.442 63 I N 7.661 128.347 120.570 0.194 0.000 2.677 63 I HA 0.549 4.941 4.170 0.087 -0.171 0.305 63 I C -0.895 175.276 176.117 0.091 0.000 0.988 63 I CA -0.903 60.476 61.300 0.131 0.000 1.260 63 I CB 2.059 40.150 38.000 0.153 0.000 1.410 63 I HN 0.151 8.532 8.210 0.285 0.000 0.523 64 S N 1.722 117.453 115.700 0.052 0.000 2.536 64 S HA 0.490 5.108 4.470 0.035 -0.128 0.271 64 S C -1.965 172.644 174.600 0.015 0.000 1.134 64 S CA -1.240 56.980 58.200 0.033 0.000 0.897 64 S CB 3.043 66.260 63.200 0.029 0.000 1.094 64 S HN -0.156 8.178 8.310 0.041 0.000 0.473 65 A N 2.030 124.853 122.820 0.006 0.000 2.393 65 A HA 0.780 5.355 4.320 -0.001 -0.255 0.306 65 A C -1.051 176.534 177.584 0.003 0.000 1.050 65 A CA -1.174 50.861 52.037 -0.004 0.000 0.724 65 A CB 2.922 21.904 19.000 -0.030 0.000 1.248 65 A HN -0.141 8.014 8.150 0.008 0.000 0.424 66 S N 2.672 118.377 115.700 0.009 0.000 2.620 66 S HA 0.615 5.345 4.470 0.009 -0.254 0.244 66 S C -0.574 174.036 174.600 0.017 0.000 1.192 66 S CA -0.420 57.787 58.200 0.012 0.000 1.148 66 S CB 2.030 65.237 63.200 0.012 0.000 1.106 66 S HN -0.195 8.122 8.310 0.011 0.000 0.474 67 G N 4.761 113.572 108.800 0.019 0.000 2.512 67 G HA2 -0.030 3.944 3.960 0.023 0.000 0.186 67 G HA3 -0.030 3.951 3.960 0.034 0.000 0.186 67 G C -1.622 173.296 174.900 0.029 0.000 1.189 67 G CA 0.812 45.928 45.100 0.027 0.000 0.994 67 G HN -0.567 7.917 8.290 0.016 -0.184 0.506 68 A N -0.899 121.944 122.820 0.038 0.000 1.871 68 A HA 0.176 4.514 4.320 0.030 0.000 0.211 68 A C 0.155 177.769 177.584 0.051 0.000 1.207 68 A CA 1.870 53.930 52.037 0.039 0.000 0.620 68 A CB 0.422 19.445 19.000 0.038 0.000 0.860 68 A HN 0.206 8.382 8.150 0.044 0.000 0.450 69 D N -3.188 117.260 120.400 0.080 0.000 2.894 69 D HA -0.032 4.657 4.640 0.082 0.000 0.248 69 D C 0.146 176.480 176.300 0.057 0.000 1.291 69 D CA -0.979 53.087 54.000 0.109 0.000 0.840 69 D CB -1.887 39.051 40.800 0.231 0.000 1.044 69 D HN 0.145 8.568 8.370 0.089 0.000 0.484 70 E N -0.844 119.368 120.200 0.021 0.000 2.204 70 E HA -0.409 3.920 4.350 -0.034 0.000 0.195 70 E C 1.469 178.033 176.600 -0.059 0.000 0.990 70 E CA 2.686 59.072 56.400 -0.022 0.000 0.821 70 E CB -0.534 29.164 29.700 -0.005 0.000 0.750 70 E HN 0.213 8.503 8.360 0.029 0.088 0.477 71 N N 0.100 118.778 118.700 -0.036 0.000 2.173 71 N HA -0.231 4.486 4.740 -0.040 0.000 0.184 71 N C 1.456 176.917 175.510 -0.083 0.000 1.025 71 N CA 3.640 56.666 53.050 -0.041 0.000 0.852 71 N CB 0.113 38.593 38.487 -0.011 0.000 0.998 71 N HN 0.071 8.419 8.380 -0.009 0.028 0.427 72 D N -2.043 118.313 120.400 -0.074 0.000 2.310 72 D HA -0.222 4.537 4.640 -0.046 -0.147 0.212 72 D C 0.873 176.842 176.300 -0.552 0.000 0.965 72 D CA 3.127 57.068 54.000 -0.099 0.000 0.879 72 D CB -0.548 40.345 40.800 0.156 0.000 0.921 72 D HN 0.020 8.379 8.370 -0.018 0.000 0.510 73 A N -0.504 121.878 122.820 -0.731 0.000 1.861 73 A HA -0.162 2.794 4.320 -2.273 0.000 0.212 73 A C 1.308 178.603 177.584 -0.482 0.000 1.199 73 A CA 3.022 54.397 52.037 -1.103 0.000 0.613 73 A CB -0.157 18.473 19.000 -0.617 0.000 0.846 73 A HN -0.545 7.214 8.150 -0.399 0.151 0.446 74 L N -3.634 117.446 121.223 -0.238 0.000 2.046 74 L HA -0.362 3.945 4.340 -0.055 0.000 0.208 74 L C 1.812 178.675 176.870 -0.012 0.000 1.077 74 L CA 3.203 58.001 54.840 -0.069 0.000 0.747 74 L CB -0.849 41.212 42.059 0.002 0.000 0.896 74 L HN -0.673 7.428 8.230 -0.215 0.000 0.432 75 N N -1.917 116.756 118.700 -0.045 0.000 2.331 75 N HA -0.271 4.512 4.740 0.072 0.000 0.180 75 N C 1.568 177.072 175.510 -0.009 0.000 1.019 75 N CA 1.848 54.903 53.050 0.008 0.000 0.881 75 N CB -1.116 37.371 38.487 -0.001 0.000 0.972 75 N HN -0.419 7.907 8.380 -0.090 0.000 0.435 76 A N -0.620 122.145 122.820 -0.091 0.000 2.014 76 A HA -0.107 4.229 4.320 0.026 0.000 0.218 76 A C 1.777 179.342 177.584 -0.033 0.000 1.163 76 A CA 2.345 54.361 52.037 -0.035 0.000 0.652 76 A CB -0.435 18.542 19.000 -0.038 0.000 0.808 76 A HN -0.615 7.303 8.150 -0.193 0.117 0.449 77 L N -2.870 118.299 121.223 -0.090 0.000 2.270 77 L HA -0.333 3.943 4.340 -0.107 0.000 0.210 77 L C 1.574 178.355 176.870 -0.147 0.000 1.104 77 L CA 2.552 57.309 54.840 -0.138 0.000 0.804 77 L CB -0.215 41.710 42.059 -0.224 0.000 0.937 77 L HN -0.402 7.626 8.230 -0.120 0.129 0.450 78 E N 0.546 120.749 120.200 0.005 0.000 2.031 78 E HA -0.433 4.080 4.350 0.272 0.000 0.193 78 E C 1.915 178.572 176.600 0.094 0.000 0.994 78 E CA 3.827 60.345 56.400 0.196 0.000 0.800 78 E CB -0.024 29.872 29.700 0.327 0.000 0.752 78 E HN -0.584 7.678 8.360 0.045 0.126 0.447 79 E N -3.415 116.820 120.200 0.058 0.000 2.150 79 E HA -0.239 4.141 4.350 0.049 0.000 0.193 79 E C 2.495 179.105 176.600 0.016 0.000 0.985 79 E CA 2.677 59.101 56.400 0.040 0.000 0.814 79 E CB -0.801 28.921 29.700 0.036 0.000 0.752 79 E HN -0.497 7.896 8.360 0.054 0.000 0.466 80 T N 2.327 116.878 114.554 -0.005 0.000 2.951 80 T HA -0.196 4.149 4.350 -0.008 0.000 0.268 80 T C 1.395 176.071 174.700 -0.041 0.000 1.073 80 T CA 3.967 66.054 62.100 -0.022 0.000 1.134 80 T CB -0.140 68.709 68.868 -0.032 0.000 0.884 80 T HN -0.684 7.448 8.240 -0.009 0.103 0.479 81 M N 1.143 120.707 119.600 -0.060 0.000 2.074 81 M HA -0.306 4.123 4.480 -0.085 0.000 0.258 81 M C 1.928 178.221 176.300 -0.012 0.000 1.083 81 M CA 3.641 58.901 55.300 -0.066 0.000 1.128 81 M CB -0.441 32.094 32.600 -0.108 0.000 1.301 81 M HN -0.403 7.722 8.290 -0.064 0.127 0.417 82 K N -2.993 117.421 120.400 0.023 0.000 2.211 82 K HA -0.204 4.134 4.320 0.031 0.000 0.204 82 K C 1.919 178.529 176.600 0.016 0.000 1.047 82 K CA 2.390 58.695 56.287 0.031 0.000 0.935 82 K CB -0.350 32.179 32.500 0.048 0.000 0.728 82 K HN -0.570 7.705 8.250 0.041 0.000 0.452 83 S N -1.962 113.744 115.700 0.010 0.000 2.383 83 S HA -0.152 4.324 4.470 0.010 0.000 0.227 83 S C 1.194 175.794 174.600 -0.000 0.000 1.026 83 S CA 2.367 60.570 58.200 0.006 0.000 0.981 83 S CB 0.207 63.410 63.200 0.005 0.000 0.818 83 S HN -0.402 7.880 8.310 0.009 0.034 0.472 84 E N -1.311 118.884 120.200 -0.007 0.000 2.481 84 E HA 0.074 4.420 4.350 -0.007 0.000 0.198 84 E C -0.658 175.937 176.600 -0.008 0.000 1.027 84 E CA -0.772 55.621 56.400 -0.011 0.000 0.900 84 E CB 0.619 30.305 29.700 -0.023 0.000 0.993 84 E HN -0.719 7.525 8.360 -0.012 0.109 0.482 85 G N -0.160 108.639 108.800 -0.002 0.000 2.353 85 G HA2 -0.307 3.659 3.960 0.010 0.000 0.294 85 G HA3 -0.307 3.656 3.960 0.005 0.000 0.294 85 G C -0.834 174.064 174.900 -0.003 0.000 1.077 85 G CA 0.955 46.057 45.100 0.003 0.000 1.098 85 G HN -0.251 7.851 8.290 0.000 0.188 0.511 86 L N -3.290 117.926 121.223 -0.012 0.000 2.653 86 L HA 0.294 4.622 4.340 -0.021 0.000 0.230 86 L C -0.385 176.475 176.870 -0.016 0.000 1.055 86 L CA -0.266 54.558 54.840 -0.027 0.000 0.880 86 L CB 1.622 43.646 42.059 -0.060 0.000 1.195 86 L HN -0.498 7.725 8.230 -0.012 0.000 0.492 87 G N -6.234 102.566 108.800 0.001 0.000 2.749 87 G HA2 0.362 4.350 3.960 0.046 0.000 0.300 87 G HA3 0.362 4.347 3.960 0.041 0.000 0.300 87 G C -2.895 172.067 174.900 0.103 0.000 1.352 87 G CA -0.557 44.571 45.100 0.047 0.000 0.789 87 G HN -0.835 7.455 8.290 0.000 0.000 0.509 88 E N 0.000 120.302 120.200 0.170 0.000 2.725 88 E HA 0.000 4.468 4.350 0.197 0.000 0.291 88 E CA 0.000 56.493 56.400 0.156 0.000 0.976 88 E CB 0.000 29.748 29.700 0.080 0.000 0.812 88 E HN 0.000 8.477 8.360 0.195 0.000 0.440