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 2fcd_1_A DATA FIRST_RESID 2 DATA SEQUENCE SATRANKDIF TLFDKKGQGA IAKDSLGDYL RAIGYNPTNQ LVQDIINADS DATA SEQUENCE SLRDASSLTL DQITGLIEVN EKELDATT 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 S HA 0.000 4.422 4.470 -0.081 0.000 0.000 2 S C 0.000 174.590 174.600 -0.017 0.000 0.000 2 S CA 0.000 58.179 58.200 -0.035 0.000 0.000 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.000 3 A N 1.386 124.187 122.820 -0.031 0.000 2.371 3 A HA 0.486 4.805 4.320 -0.002 0.000 0.311 3 A C 0.292 177.877 177.584 0.002 0.000 1.068 3 A CA -0.145 51.884 52.037 -0.013 0.000 0.744 3 A CB 1.713 20.699 19.000 -0.024 0.000 1.239 3 A HN 0.399 8.510 8.150 -0.064 0.000 0.435 4 T N 4.574 119.137 114.554 0.015 0.000 2.915 4 T HA -0.399 3.977 4.350 0.043 0.000 0.269 4 T C 1.376 176.092 174.700 0.027 0.000 1.071 4 T CA 3.051 65.167 62.100 0.027 0.000 1.132 4 T CB 0.121 69.001 68.868 0.020 0.000 0.878 4 T HN 0.482 8.730 8.240 0.012 0.000 0.479 5 R N 1.072 121.581 120.500 0.016 0.000 2.091 5 R HA -0.292 4.064 4.340 0.026 0.000 0.238 5 R C 1.472 177.786 176.300 0.024 0.000 1.136 5 R CA 3.096 59.208 56.100 0.020 0.000 0.959 5 R CB -0.207 30.100 30.300 0.010 0.000 0.856 5 R HN 0.096 8.349 8.270 0.010 0.022 0.437 6 A N -2.244 120.577 122.820 0.002 0.000 1.902 6 A HA -0.255 4.056 4.320 -0.014 0.000 0.217 6 A C 2.290 179.872 177.584 -0.004 0.000 1.181 6 A CA 2.968 54.992 52.037 -0.021 0.000 0.623 6 A CB -0.876 18.083 19.000 -0.069 0.000 0.818 6 A HN -0.197 7.941 8.150 -0.007 0.008 0.443 7 N N -2.610 116.112 118.700 0.036 0.000 2.166 7 N HA -0.314 4.473 4.740 0.078 0.000 0.186 7 N C 2.115 177.782 175.510 0.262 0.000 1.019 7 N CA 2.854 56.004 53.050 0.166 0.000 0.856 7 N CB -0.553 38.063 38.487 0.214 0.000 0.993 7 N HN -0.542 7.857 8.380 0.030 0.000 0.426 8 K N 0.501 120.994 120.400 0.156 0.000 2.057 8 K HA -0.294 4.125 4.320 0.164 0.000 0.207 8 K C 1.806 178.530 176.600 0.208 0.000 1.049 8 K CA 2.592 58.975 56.287 0.160 0.000 0.931 8 K CB -0.354 32.195 32.500 0.082 0.000 0.714 8 K HN -0.558 7.673 8.250 0.101 0.079 0.440 9 D N -0.437 120.050 120.400 0.146 0.000 2.097 9 D HA -0.223 4.494 4.640 0.128 0.000 0.195 9 D C 2.443 178.857 176.300 0.191 0.000 0.989 9 D CA 3.409 57.490 54.000 0.134 0.000 0.827 9 D CB 0.152 40.997 40.800 0.075 0.000 0.966 9 D HN -0.548 7.885 8.370 0.105 0.000 0.456 10 I N -0.922 119.757 120.570 0.183 0.000 2.252 10 I HA -0.394 3.939 4.170 0.271 0.000 0.245 10 I C 1.991 178.385 176.117 0.462 0.000 1.102 10 I CA 2.537 63.976 61.300 0.232 0.000 1.385 10 I CB -0.994 36.934 38.000 -0.119 0.000 1.064 10 I HN -0.322 7.958 8.210 0.118 0.000 0.414 11 F N 1.212 121.421 119.950 0.431 0.000 2.075 11 F HA -0.495 4.224 4.527 0.319 0.000 0.297 11 F C 1.789 177.735 175.800 0.244 0.000 1.113 11 F CA 4.576 62.777 58.000 0.334 0.000 1.218 11 F CB 0.265 39.387 39.000 0.205 0.000 0.984 11 F HN 0.269 8.981 8.300 0.687 0.000 0.472 12 T N 0.063 114.870 114.554 0.422 0.000 2.759 12 T HA -0.428 4.066 4.350 0.239 0.000 0.269 12 T C 1.329 176.115 174.700 0.143 0.000 1.042 12 T CA 4.527 66.775 62.100 0.247 0.000 1.140 12 T CB -0.086 68.917 68.868 0.226 0.000 0.864 12 T HN -0.553 7.984 8.240 0.496 0.000 0.455 13 L N -1.694 119.640 121.223 0.184 0.000 2.046 13 L HA -0.351 4.021 4.340 0.054 0.000 0.208 13 L C 1.256 178.155 176.870 0.049 0.000 1.077 13 L CA 2.585 57.493 54.840 0.113 0.000 0.747 13 L CB 0.134 42.291 42.059 0.163 0.000 0.896 13 L HN -0.581 7.784 8.230 0.241 0.009 0.432 14 F N -5.644 114.281 119.950 -0.042 0.000 2.502 14 F HA -0.226 4.269 4.527 -0.053 0.000 0.298 14 F C 0.642 176.344 175.800 -0.163 0.000 1.111 14 F CA 1.997 59.941 58.000 -0.092 0.000 1.445 14 F CB 0.509 39.451 39.000 -0.096 0.000 1.081 14 F HN -0.677 7.924 8.300 0.501 0.000 0.558 15 D N -1.156 119.221 120.400 -0.038 0.000 2.517 15 D HA -0.008 4.563 4.640 -0.116 0.000 0.220 15 D C -0.462 175.819 176.300 -0.031 0.000 1.158 15 D CA -0.736 53.209 54.000 -0.092 0.000 0.992 15 D CB -1.435 39.291 40.800 -0.123 0.000 1.058 15 D HN -0.496 7.694 8.370 0.004 0.182 0.516 16 K N 3.107 123.482 120.400 -0.042 0.000 2.476 16 K HA -0.043 4.261 4.320 -0.028 0.000 0.196 16 K C 0.760 177.348 176.600 -0.020 0.000 1.025 16 K CA 0.334 56.600 56.287 -0.035 0.000 1.138 16 K CB -0.377 32.088 32.500 -0.058 0.000 0.860 16 K HN -0.286 7.901 8.250 -0.053 0.031 0.515 17 K N -2.762 117.631 120.400 -0.013 0.000 2.365 17 K HA 0.055 4.372 4.320 -0.005 0.000 0.195 17 K C 0.345 176.951 176.600 0.010 0.000 1.079 17 K CA 0.416 56.702 56.287 -0.003 0.000 0.979 17 K CB 0.581 33.078 32.500 -0.004 0.000 0.929 17 K HN -0.434 7.715 8.250 -0.017 0.091 0.523 18 G N 0.809 109.620 108.800 0.019 0.000 2.204 18 G HA2 -0.278 3.709 3.960 0.045 0.000 0.244 18 G HA3 -0.278 3.698 3.960 0.027 0.000 0.244 18 G C -0.484 174.441 174.900 0.041 0.000 1.062 18 G CA 0.263 45.383 45.100 0.034 0.000 0.798 18 G HN -0.126 8.308 8.290 0.016 -0.134 0.496 19 Q N -0.158 119.670 119.800 0.047 0.000 2.246 19 Q HA 0.159 4.526 4.340 0.044 0.000 0.222 19 Q C 0.522 176.574 176.000 0.087 0.000 0.851 19 Q CA -0.976 54.858 55.803 0.053 0.000 0.945 19 Q CB 0.930 29.691 28.738 0.038 0.000 1.122 19 Q HN -0.376 8.098 8.270 0.043 -0.179 0.508 20 G N -0.505 108.375 108.800 0.134 0.000 2.212 20 G HA2 -0.420 3.745 3.960 0.343 0.000 0.255 20 G HA3 -0.420 3.639 3.960 0.165 0.000 0.255 20 G C -1.913 173.179 174.900 0.320 0.000 1.062 20 G CA -0.019 45.224 45.100 0.239 0.000 0.815 20 G HN -0.484 8.183 8.290 0.117 -0.307 0.497 21 A N -2.090 120.871 122.820 0.235 0.000 2.511 21 A HA 0.510 5.300 4.320 0.466 -0.190 0.292 21 A C -2.252 175.312 177.584 -0.033 0.000 1.045 21 A CA -0.127 52.030 52.037 0.201 0.000 0.870 21 A CB 2.409 21.484 19.000 0.125 0.000 1.361 21 A HN -0.852 7.566 8.150 0.128 -0.192 0.396 22 I N -2.012 118.433 120.570 -0.209 0.000 2.577 22 I HA 0.379 4.447 4.170 -0.169 0.000 0.300 22 I C -1.287 174.779 176.117 -0.084 0.000 0.990 22 I CA -1.700 59.462 61.300 -0.229 0.000 1.283 22 I CB 3.021 40.748 38.000 -0.454 0.000 1.411 22 I HN -0.338 7.753 8.210 -0.197 0.000 0.515 23 A N 2.505 125.301 122.820 -0.040 0.000 2.429 23 A HA -0.137 4.309 4.320 -0.007 -0.130 0.242 23 A C 1.025 178.602 177.584 -0.012 0.000 1.088 23 A CA 0.377 52.407 52.037 -0.011 0.000 0.784 23 A CB 0.706 19.709 19.000 0.005 0.000 1.038 23 A HN 0.130 8.261 8.150 -0.032 0.000 0.501 24 K N -0.899 119.500 120.400 -0.003 0.000 2.525 24 K HA -0.184 4.127 4.320 -0.015 0.000 0.192 24 K C 1.251 177.855 176.600 0.006 0.000 1.029 24 K CA 2.340 58.625 56.287 -0.004 0.000 1.029 24 K CB -0.132 32.368 32.500 -0.001 0.000 0.814 24 K HN -0.062 8.189 8.250 0.001 0.000 0.503 25 D N -2.182 118.230 120.400 0.019 0.000 2.349 25 D HA 0.037 4.694 4.640 0.029 0.000 0.224 25 D C 0.626 176.963 176.300 0.062 0.000 1.029 25 D CA 1.488 55.509 54.000 0.035 0.000 0.879 25 D CB -0.753 40.069 40.800 0.036 0.000 0.906 25 D HN 0.252 8.562 8.370 0.018 0.071 0.528 26 S N -1.415 114.319 115.700 0.056 0.000 2.559 26 S HA 0.218 4.789 4.470 0.169 0.000 0.226 26 S C 0.169 174.752 174.600 -0.029 0.000 1.000 26 S CA 0.008 58.260 58.200 0.086 0.000 0.948 26 S CB 0.657 63.961 63.200 0.174 0.000 0.870 26 S HN -0.660 7.594 8.310 0.026 0.072 0.497 27 L N 1.466 122.678 121.223 -0.019 0.000 1.956 27 L HA -0.420 3.883 4.340 -0.062 0.000 0.216 27 L C 1.532 178.432 176.870 0.049 0.000 1.073 27 L CA 4.345 59.178 54.840 -0.012 0.000 0.762 27 L CB -0.264 41.792 42.059 -0.005 0.000 0.889 27 L HN -0.933 7.243 8.230 -0.006 0.050 0.433 28 G N -4.200 104.627 108.800 0.045 0.000 2.418 28 G HA2 -0.494 3.507 3.960 0.068 0.000 0.217 28 G HA3 -0.494 3.497 3.960 0.051 0.000 0.217 28 G C 0.916 175.847 174.900 0.052 0.000 1.158 28 G CA 2.110 47.244 45.100 0.057 0.000 0.771 28 G HN 0.279 8.590 8.290 0.035 0.000 0.545 29 D N 0.361 120.791 120.400 0.051 0.000 2.311 29 D HA -0.242 4.464 4.640 0.110 0.000 0.212 29 D C 1.201 177.422 176.300 -0.132 0.000 0.972 29 D CA 2.489 56.534 54.000 0.074 0.000 0.887 29 D CB -0.082 40.871 40.800 0.255 0.000 0.915 29 D HN 0.227 8.634 8.370 0.061 0.000 0.497 30 Y N -0.233 119.833 120.300 -0.391 0.000 2.436 30 Y HA -0.105 3.985 4.550 -0.767 0.000 0.288 30 Y C 1.042 176.849 175.900 -0.156 0.000 1.112 30 Y CA 2.607 60.410 58.100 -0.494 0.000 1.220 30 Y CB 1.077 39.245 38.460 -0.487 0.000 1.073 30 Y HN -0.620 7.459 8.280 -0.026 0.186 0.552 31 L N -0.482 120.777 121.223 0.060 0.000 2.141 31 L HA -0.491 3.943 4.340 0.157 0.000 0.209 31 L C 2.109 178.977 176.870 -0.004 0.000 1.094 31 L CA 3.240 58.145 54.840 0.108 0.000 0.763 31 L CB -0.555 41.627 42.059 0.204 0.000 0.908 31 L HN -0.178 8.050 8.230 0.145 0.089 0.437 32 R N -2.263 118.223 120.500 -0.023 0.000 2.090 32 R HA -0.233 4.280 4.340 -0.007 -0.178 0.228 32 R C 1.784 178.032 176.300 -0.087 0.000 1.110 32 R CA 2.817 58.900 56.100 -0.027 0.000 0.973 32 R CB -0.119 30.187 30.300 0.011 0.000 0.869 32 R HN -0.583 7.665 8.270 -0.008 0.017 0.440 33 A N -2.250 120.492 122.820 -0.129 0.000 2.121 33 A HA -0.125 4.158 4.320 -0.061 0.000 0.218 33 A C 1.128 178.582 177.584 -0.217 0.000 1.154 33 A CA 2.132 54.091 52.037 -0.130 0.000 0.679 33 A CB -0.169 18.774 19.000 -0.095 0.000 0.795 33 A HN -0.278 7.785 8.150 -0.146 0.000 0.458 34 I N -10.273 110.106 120.570 -0.317 0.000 3.854 34 I HA 0.295 4.299 4.170 -0.277 0.000 0.312 34 I C 0.544 176.435 176.117 -0.377 0.000 1.273 34 I CA -0.533 60.562 61.300 -0.341 0.000 1.298 34 I CB 1.046 38.789 38.000 -0.428 0.000 1.071 34 I HN -1.010 6.843 8.210 -0.324 0.162 0.428 35 G N -1.483 107.106 108.800 -0.351 0.000 2.485 35 G HA2 -0.237 3.583 3.960 -0.233 0.000 0.181 35 G HA3 -0.237 3.421 3.960 -0.504 0.000 0.181 35 G C -1.063 173.618 174.900 -0.366 0.000 0.999 35 G CA -0.389 44.479 45.100 -0.387 0.000 0.721 35 G HN -0.576 7.456 8.290 -0.253 0.106 0.486 36 Y N 0.336 120.610 120.300 -0.043 0.000 2.308 36 Y HA 0.024 4.566 4.550 -0.013 0.000 0.329 36 Y C -1.500 174.391 175.900 -0.015 0.000 1.111 36 Y CA -1.671 56.417 58.100 -0.020 0.000 1.179 36 Y CB 0.948 39.404 38.460 -0.006 0.000 1.201 36 Y HN 0.080 8.202 8.280 -0.264 0.000 0.483 37 N N 2.403 121.206 118.700 0.172 0.000 2.644 37 N HA 0.319 5.105 4.740 0.077 0.000 0.313 37 N C -1.720 173.834 175.510 0.074 0.000 1.863 37 N CA -2.016 51.088 53.050 0.090 0.000 0.918 37 N CB 0.968 39.490 38.487 0.058 0.000 1.320 37 N HN -0.131 8.375 8.380 0.211 0.000 0.490 38 P HA 0.156 4.595 4.420 0.031 0.000 0.302 38 P C -1.217 176.101 177.300 0.030 0.000 1.301 38 P CA -0.552 62.570 63.100 0.037 0.000 0.745 38 P CB 0.638 32.347 31.700 0.015 0.000 1.331 39 T N -6.671 107.894 114.554 0.018 0.000 2.858 39 T HA 0.099 4.462 4.350 0.022 0.000 0.285 39 T C 0.473 175.181 174.700 0.013 0.000 1.052 39 T CA -2.432 59.678 62.100 0.017 0.000 1.009 39 T CB 3.255 72.131 68.868 0.013 0.000 1.241 39 T HN -0.346 7.900 8.240 0.010 0.000 0.542 40 N N 1.371 120.079 118.700 0.013 0.000 2.149 40 N HA -0.335 4.412 4.740 0.012 0.000 0.188 40 N C 1.692 177.206 175.510 0.005 0.000 1.019 40 N CA 3.835 56.891 53.050 0.011 0.000 0.857 40 N CB 0.136 38.629 38.487 0.011 0.000 0.997 40 N HN 0.325 8.714 8.380 0.014 0.000 0.426 41 Q N -1.208 118.594 119.800 0.004 0.000 2.124 41 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 41 Q C 2.166 178.164 176.000 -0.004 0.000 0.977 41 Q CA 3.204 59.007 55.803 0.000 0.000 0.850 41 Q CB -0.413 28.325 28.738 0.001 0.000 0.901 41 Q HN 0.367 8.633 8.270 0.006 0.008 0.429 42 L N -1.189 120.031 121.223 -0.005 0.000 2.095 42 L HA -0.216 4.114 4.340 -0.017 0.000 0.204 42 L C 1.904 178.765 176.870 -0.015 0.000 1.080 42 L CA 2.613 57.445 54.840 -0.013 0.000 0.759 42 L CB 0.070 42.120 42.059 -0.015 0.000 0.914 42 L HN -0.783 7.346 8.230 -0.001 0.100 0.439 43 V N 0.123 120.033 119.914 -0.007 0.000 2.307 43 V HA -0.534 3.580 4.120 -0.010 0.000 0.245 43 V C 2.349 178.440 176.094 -0.006 0.000 1.045 43 V CA 4.482 66.779 62.300 -0.005 0.000 1.024 43 V CB -0.417 31.410 31.823 0.007 0.000 0.651 43 V HN 0.353 8.373 8.190 -0.001 0.170 0.449 44 Q N -1.567 118.231 119.800 -0.003 0.000 2.119 44 Q HA -0.309 4.029 4.340 -0.003 0.000 0.201 44 Q C 2.797 178.792 176.000 -0.007 0.000 0.972 44 Q CA 3.016 58.817 55.803 -0.004 0.000 0.847 44 Q CB -0.712 28.026 28.738 -0.001 0.000 0.903 44 Q HN 0.650 8.796 8.270 -0.001 0.123 0.433 45 D N -0.230 120.165 120.400 -0.009 0.000 2.144 45 D HA -0.207 4.428 4.640 -0.010 0.000 0.199 45 D C 2.565 178.855 176.300 -0.015 0.000 0.984 45 D CA 3.240 57.233 54.000 -0.012 0.000 0.834 45 D CB -0.126 40.666 40.800 -0.013 0.000 0.955 45 D HN -0.436 7.929 8.370 -0.008 0.000 0.465 46 I N -5.787 114.771 120.570 -0.020 0.000 2.876 46 I HA -0.191 3.965 4.170 -0.024 0.000 0.264 46 I C 0.650 176.755 176.117 -0.020 0.000 1.204 46 I CA 1.755 63.040 61.300 -0.024 0.000 1.485 46 I CB 0.068 38.047 38.000 -0.034 0.000 1.103 46 I HN -0.772 7.426 8.210 -0.020 0.000 0.446 47 I N -1.098 119.463 120.570 -0.016 0.000 2.272 47 I HA -0.263 3.898 4.170 -0.015 0.000 0.235 47 I C 2.059 178.170 176.117 -0.010 0.000 1.071 47 I CA 2.699 63.991 61.300 -0.013 0.000 1.374 47 I CB 0.820 38.814 38.000 -0.010 0.000 1.121 47 I HN -0.637 7.436 8.210 -0.014 0.129 0.420 48 N N -0.570 118.125 118.700 -0.008 0.000 2.258 48 N HA -0.315 4.422 4.740 -0.006 0.000 0.187 48 N C 0.621 176.127 175.510 -0.008 0.000 1.012 48 N CA 2.921 55.967 53.050 -0.007 0.000 0.870 48 N CB -0.180 38.304 38.487 -0.005 0.000 0.977 48 N HN -0.237 8.138 8.380 -0.008 0.000 0.434 49 A N -2.838 119.976 122.820 -0.010 0.000 2.168 49 A HA -0.053 4.261 4.320 -0.009 0.000 0.215 49 A C -0.395 177.182 177.584 -0.011 0.000 1.152 49 A CA 0.654 52.685 52.037 -0.011 0.000 0.716 49 A CB 0.253 19.245 19.000 -0.013 0.000 0.794 49 A HN -0.666 7.445 8.150 -0.011 0.033 0.465 50 D N -1.856 118.537 120.400 -0.012 0.000 2.392 50 D HA 0.205 4.838 4.640 -0.012 0.000 0.228 50 D C -0.162 176.132 176.300 -0.010 0.000 1.074 50 D CA -1.175 52.818 54.000 -0.012 0.000 0.838 50 D CB 1.282 42.074 40.800 -0.015 0.000 1.067 50 D HN -0.156 8.010 8.370 -0.012 0.196 0.511 51 S N 6.755 122.450 115.700 -0.008 0.000 2.440 51 S HA -0.321 4.145 4.470 -0.006 0.000 0.238 51 S C 1.139 175.735 174.600 -0.007 0.000 1.010 51 S CA 2.486 60.681 58.200 -0.007 0.000 0.972 51 S CB 0.101 63.298 63.200 -0.006 0.000 0.774 51 S HN 0.745 9.050 8.310 -0.009 0.000 0.501 52 S N 0.100 115.795 115.700 -0.008 0.000 2.441 52 S HA 0.027 4.494 4.470 -0.006 0.000 0.224 52 S C 0.747 175.343 174.600 -0.007 0.000 1.043 52 S CA 2.044 60.239 58.200 -0.008 0.000 0.948 52 S CB 0.398 63.592 63.200 -0.010 0.000 0.810 52 S HN -0.018 8.599 8.310 -0.009 -0.313 0.504 53 L N -0.945 120.273 121.223 -0.009 0.000 2.529 53 L HA 0.078 4.413 4.340 -0.008 0.000 0.223 53 L C 1.941 178.806 176.870 -0.007 0.000 1.113 53 L CA 0.835 55.669 54.840 -0.009 0.000 0.861 53 L CB 0.037 42.088 42.059 -0.014 0.000 1.012 53 L HN -0.935 7.491 8.230 -0.011 -0.202 0.461 54 R N 1.202 121.698 120.500 -0.007 0.000 2.103 54 R HA -0.372 4.049 4.340 -0.006 -0.085 0.242 54 R C -0.082 176.217 176.300 -0.003 0.000 1.142 54 R CA 3.658 59.755 56.100 -0.005 0.000 0.960 54 R CB 0.180 30.477 30.300 -0.005 0.000 0.858 54 R HN 0.197 8.328 8.270 -0.008 0.135 0.439 55 D N -4.457 115.942 120.400 -0.003 0.000 2.599 55 D HA 0.055 4.695 4.640 -0.000 0.000 0.249 55 D C -1.589 174.711 176.300 0.000 0.000 1.313 55 D CA -0.352 53.648 54.000 -0.001 0.000 0.815 55 D CB 0.659 41.459 40.800 -0.001 0.000 1.077 55 D HN -0.061 8.301 8.370 -0.003 0.006 0.492 56 A N 0.206 123.026 122.820 -0.000 0.000 2.477 56 A HA -0.104 4.217 4.320 0.003 0.000 0.246 56 A C 0.117 177.703 177.584 0.004 0.000 1.078 56 A CA 0.470 52.508 52.037 0.002 0.000 0.770 56 A CB 1.030 20.030 19.000 0.001 0.000 1.011 56 A HN -0.834 7.185 8.150 -0.002 0.129 0.494 57 S N 1.054 116.757 115.700 0.006 0.000 2.357 57 S HA -0.164 4.309 4.470 0.005 0.000 0.221 57 S C -0.297 174.307 174.600 0.007 0.000 1.031 57 S CA 1.842 60.046 58.200 0.006 0.000 0.982 57 S CB 0.436 63.641 63.200 0.008 0.000 0.853 57 S HN 0.112 8.426 8.310 0.007 0.000 0.458 58 S N 0.133 115.841 115.700 0.013 0.000 2.668 58 S HA 0.323 4.877 4.470 0.005 -0.081 0.277 58 S C -1.115 173.511 174.600 0.045 0.000 1.170 58 S CA -1.114 57.097 58.200 0.017 0.000 0.994 58 S CB 2.762 65.972 63.200 0.015 0.000 1.051 58 S HN -0.714 7.606 8.310 0.017 0.000 0.484 59 L N 4.115 125.369 121.223 0.052 0.000 2.416 59 L HA 0.114 4.483 4.340 0.049 0.000 0.272 59 L C 0.554 177.565 176.870 0.235 0.000 1.161 59 L CA 0.250 55.143 54.840 0.088 0.000 0.845 59 L CB 0.613 42.704 42.059 0.052 0.000 1.119 59 L HN 0.006 8.249 8.230 0.023 0.000 0.464 60 T N -0.926 113.712 114.554 0.140 0.000 2.816 60 T HA 0.093 4.867 4.350 0.394 -0.187 0.282 60 T C 1.356 175.867 174.700 -0.316 0.000 0.993 60 T CA -1.369 60.817 62.100 0.142 0.000 0.994 60 T CB 1.879 70.756 68.868 0.016 0.000 1.025 60 T HN -0.301 7.971 8.240 0.053 0.000 0.529 61 L N 0.476 121.167 121.223 -0.886 0.000 2.079 61 L HA -0.274 2.246 4.340 -3.033 0.000 0.210 61 L C 1.001 177.480 176.870 -0.652 0.000 1.081 61 L CA 3.390 57.274 54.840 -1.594 0.000 0.752 61 L CB -0.115 41.333 42.059 -1.019 0.000 0.896 61 L HN 0.051 8.040 8.230 -0.401 0.000 0.433 62 D N -3.996 116.191 120.400 -0.354 0.000 2.224 62 D HA -0.250 4.281 4.640 -0.181 0.000 0.205 62 D C 2.175 178.379 176.300 -0.159 0.000 0.965 62 D CA 2.905 56.787 54.000 -0.198 0.000 0.852 62 D CB -0.811 39.915 40.800 -0.124 0.000 0.947 62 D HN 0.203 8.381 8.370 -0.304 0.009 0.494 63 Q N -0.977 118.726 119.800 -0.161 0.000 2.079 63 Q HA -0.203 4.093 4.340 -0.074 0.000 0.200 63 Q C 2.838 178.775 176.000 -0.105 0.000 0.974 63 Q CA 2.466 58.209 55.803 -0.100 0.000 0.840 63 Q CB 0.023 28.723 28.738 -0.064 0.000 0.898 63 Q HN -0.750 7.274 8.270 -0.191 0.132 0.430 64 I N -0.070 120.404 120.570 -0.161 0.000 2.226 64 I HA -0.326 3.786 4.170 -0.096 0.000 0.245 64 I C 2.440 178.525 176.117 -0.054 0.000 1.100 64 I CA 2.570 63.795 61.300 -0.125 0.000 1.374 64 I CB -1.335 36.528 38.000 -0.228 0.000 1.057 64 I HN -0.471 7.592 8.210 -0.245 0.000 0.413 65 T N 0.935 115.444 114.554 -0.074 0.000 2.737 65 T HA -0.353 4.005 4.350 0.014 0.000 0.269 65 T C 1.600 176.289 174.700 -0.018 0.000 1.040 65 T CA 5.013 67.098 62.100 -0.026 0.000 1.142 65 T CB -0.550 68.287 68.868 -0.052 0.000 0.861 65 T HN -0.498 7.652 8.240 -0.136 0.008 0.456 66 G N -0.908 107.871 108.800 -0.035 0.000 2.744 66 G HA2 -0.080 3.867 3.960 -0.021 0.000 0.211 66 G HA3 -0.080 3.861 3.960 -0.032 0.000 0.211 66 G C -0.329 174.556 174.900 -0.025 0.000 1.143 66 G CA 0.800 45.884 45.100 -0.028 0.000 0.788 66 G HN -0.531 7.617 8.290 -0.053 0.111 0.534 67 L N -2.000 119.209 121.223 -0.023 0.000 2.701 67 L HA 0.154 4.472 4.340 -0.037 0.000 0.238 67 L C -0.209 176.643 176.870 -0.030 0.000 1.106 67 L CA 1.040 55.862 54.840 -0.029 0.000 0.898 67 L CB 1.190 43.231 42.059 -0.029 0.000 1.188 67 L HN -0.281 7.724 8.230 -0.021 0.213 0.508 68 I N -0.713 119.865 120.570 0.013 0.000 2.900 68 I HA -0.210 3.937 4.170 -0.039 0.000 0.251 68 I C 1.124 177.262 176.117 0.035 0.000 1.102 68 I CA 1.149 62.477 61.300 0.048 0.000 1.457 68 I CB 0.047 38.157 38.000 0.184 0.000 1.285 68 I HN -0.278 7.834 8.210 0.022 0.111 0.459 69 E N 1.073 121.299 120.200 0.043 0.000 2.051 69 E HA -0.310 4.071 4.350 0.051 0.000 0.192 69 E C 3.331 179.934 176.600 0.006 0.000 0.991 69 E CA 3.109 59.528 56.400 0.032 0.000 0.799 69 E CB -0.033 29.681 29.700 0.022 0.000 0.748 69 E HN -0.653 7.733 8.360 0.043 0.000 0.449 70 V N -0.944 118.965 119.914 -0.009 0.000 2.332 70 V HA -0.356 3.756 4.120 -0.014 0.000 0.248 70 V C 0.377 176.451 176.094 -0.034 0.000 1.055 70 V CA 3.679 65.967 62.300 -0.019 0.000 1.038 70 V CB -0.030 31.779 31.823 -0.023 0.000 0.651 70 V HN -0.648 7.537 8.190 -0.008 0.000 0.450 71 N N -4.943 113.722 118.700 -0.057 0.000 2.320 71 N HA 0.064 4.851 4.740 -0.072 -0.089 0.237 71 N C 0.196 175.633 175.510 -0.122 0.000 1.129 71 N CA -0.860 52.133 53.050 -0.095 0.000 0.854 71 N CB -1.254 37.154 38.487 -0.132 0.000 1.083 71 N HN -0.290 7.976 8.380 -0.056 0.080 0.504 72 E N 1.786 121.955 120.200 -0.051 0.000 2.058 72 E HA -0.429 3.977 4.350 0.045 -0.029 0.194 72 E C 1.543 178.153 176.600 0.017 0.000 0.997 72 E CA 4.097 60.505 56.400 0.013 0.000 0.801 72 E CB 0.013 29.744 29.700 0.052 0.000 0.746 72 E HN -0.438 7.703 8.360 -0.027 0.203 0.450 73 K N -2.623 117.777 120.400 0.001 0.000 2.001 73 K HA -0.316 4.021 4.320 0.029 0.000 0.208 73 K C 2.432 179.028 176.600 -0.005 0.000 1.048 73 K CA 3.224 59.516 56.287 0.009 0.000 0.932 73 K CB -0.390 32.110 32.500 0.000 0.000 0.715 73 K HN 0.370 8.616 8.250 -0.007 0.000 0.437 74 E N -0.628 119.549 120.200 -0.038 0.000 2.072 74 E HA -0.224 4.112 4.350 -0.024 0.000 0.190 74 E C 2.331 178.886 176.600 -0.075 0.000 0.982 74 E CA 2.124 58.495 56.400 -0.047 0.000 0.803 74 E CB -0.695 28.970 29.700 -0.059 0.000 0.755 74 E HN -0.222 8.110 8.360 -0.046 0.000 0.453 75 L N -0.643 120.470 121.223 -0.184 0.000 2.056 75 L HA -0.369 3.829 4.340 -0.237 0.000 0.207 75 L C 2.009 178.882 176.870 0.005 0.000 1.078 75 L CA 2.908 57.540 54.840 -0.347 0.000 0.749 75 L CB -0.263 41.146 42.059 -1.084 0.000 0.901 75 L HN -0.023 8.084 8.230 -0.206 0.000 0.433 76 D N -1.045 119.458 120.400 0.172 0.000 2.178 76 D HA -0.296 4.643 4.640 0.498 0.000 0.201 76 D C 1.894 178.282 176.300 0.146 0.000 0.980 76 D CA 2.952 57.142 54.000 0.317 0.000 0.842 76 D CB -0.130 40.805 40.800 0.226 0.000 0.948 76 D HN -0.380 8.015 8.370 0.042 0.000 0.472 77 A N -1.453 121.415 122.820 0.078 0.000 2.121 77 A HA -0.104 4.244 4.320 0.046 0.000 0.218 77 A C 1.301 178.913 177.584 0.048 0.000 1.154 77 A CA 2.165 54.231 52.037 0.047 0.000 0.679 77 A CB -0.691 18.323 19.000 0.022 0.000 0.795 77 A HN -0.362 7.702 8.150 0.054 0.119 0.458 78 T N -4.743 109.849 114.554 0.064 0.000 2.778 78 T HA -0.258 4.113 4.350 0.036 0.000 0.269 78 T C 0.583 175.316 174.700 0.055 0.000 1.050 78 T CA 1.924 64.059 62.100 0.058 0.000 1.137 78 T CB 0.383 69.303 68.868 0.086 0.000 0.860 78 T HN -0.350 7.758 8.240 0.079 0.179 0.468 79 T N 0.000 114.593 114.554 0.065 0.000 3.816 79 T HA 0.000 4.370 4.350 0.034 0.000 0.228 79 T CA 0.000 62.125 62.100 0.042 0.000 1.349 79 T CB 0.000 68.891 68.868 0.039 0.000 0.612 79 T HN 0.000 8.270 8.240 0.087 0.022 0.658