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 2dvh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADGAALYKSC IGCHGADGSK AAMGSAKPVK GQGAEELYKK MKGYADGSYG DATA SEQUENCE GERKAMMTNA VKKASDEELK ALADYMSKL 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 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 D N -1.659 118.732 120.400 -0.015 0.000 2.736 2 D HA 0.069 4.836 4.640 -0.003 -0.129 0.223 2 D C 1.222 177.489 176.300 -0.056 0.000 1.231 2 D CA -0.864 53.125 54.000 -0.019 0.000 0.818 2 D CB 2.256 43.050 40.800 -0.010 0.000 1.587 2 D HN -0.318 8.037 8.370 -0.024 0.000 0.463 3 G N 0.905 109.673 108.800 -0.053 0.000 2.869 3 G HA2 -0.536 3.397 3.960 -0.046 0.000 0.240 3 G HA3 -0.536 3.331 3.960 -0.081 0.045 0.240 3 G C 0.587 175.304 174.900 -0.305 0.000 1.143 3 G CA 2.688 47.724 45.100 -0.106 0.000 0.749 3 G HN 0.678 8.961 8.290 -0.012 0.000 0.646 4 A N 2.418 124.941 122.820 -0.495 0.000 1.903 4 A HA -0.461 2.759 4.320 -1.833 0.000 0.219 4 A C 2.056 179.447 177.584 -0.322 0.000 1.191 4 A CA 2.823 54.398 52.037 -0.769 0.000 0.638 4 A CB -0.705 18.099 19.000 -0.326 0.000 0.823 4 A HN -0.570 7.542 8.150 -0.300 -0.143 0.451 5 A N -2.371 120.353 122.820 -0.159 0.000 1.902 5 A HA -0.311 3.976 4.320 -0.054 0.000 0.217 5 A C 1.695 179.236 177.584 -0.073 0.000 1.181 5 A CA 2.596 54.586 52.037 -0.079 0.000 0.623 5 A CB -0.432 18.538 19.000 -0.049 0.000 0.818 5 A HN -0.054 7.995 8.150 -0.145 0.014 0.443 6 L N -2.124 119.050 121.223 -0.082 0.000 2.056 6 L HA -0.348 3.956 4.340 -0.059 0.000 0.207 6 L C 2.272 179.086 176.870 -0.092 0.000 1.078 6 L CA 3.071 57.871 54.840 -0.067 0.000 0.749 6 L CB -0.324 41.709 42.059 -0.042 0.000 0.901 6 L HN -0.606 7.444 8.230 -0.102 0.118 0.433 7 Y N -0.008 120.193 120.300 -0.164 0.000 2.151 7 Y HA -0.591 3.933 4.550 -0.044 0.000 0.284 7 Y C 1.241 177.128 175.900 -0.023 0.000 1.166 7 Y CA 3.709 61.748 58.100 -0.102 0.000 1.163 7 Y CB -0.228 38.119 38.460 -0.189 0.000 0.974 7 Y HN 0.238 8.473 8.280 -0.075 0.000 0.511 8 K N -4.131 116.248 120.400 -0.034 0.000 2.107 8 K HA -0.424 3.933 4.320 0.062 0.000 0.211 8 K C 2.057 178.599 176.600 -0.098 0.000 1.049 8 K CA 2.417 58.695 56.287 -0.016 0.000 0.927 8 K CB -1.106 31.399 32.500 0.009 0.000 0.714 8 K HN -0.687 7.554 8.250 0.001 0.009 0.452 9 S N -1.245 114.377 115.700 -0.130 0.000 2.371 9 S HA -0.003 4.415 4.470 -0.087 0.000 0.224 9 S C 1.831 176.324 174.600 -0.178 0.000 1.029 9 S CA 2.355 60.481 58.200 -0.122 0.000 0.978 9 S CB 0.189 63.330 63.200 -0.097 0.000 0.833 9 S HN -0.275 7.949 8.310 -0.125 0.012 0.466 10 C N 4.046 123.167 119.300 -0.299 0.000 2.403 10 C HA -0.337 4.017 4.460 -0.176 0.000 0.279 10 C C 1.909 176.701 174.990 -0.330 0.000 1.269 10 C CA 3.097 61.902 59.018 -0.355 0.000 1.774 10 C CB -2.167 25.177 27.740 -0.661 0.000 1.993 10 C HN -0.283 7.619 8.230 -0.354 0.115 0.496 11 I N -0.472 119.858 120.570 -0.400 0.000 2.236 11 I HA -0.548 3.815 4.170 -0.062 -0.231 0.249 11 I C 2.667 178.749 176.117 -0.058 0.000 1.102 11 I CA 3.632 64.851 61.300 -0.135 0.000 1.365 11 I CB -0.599 37.385 38.000 -0.026 0.000 1.051 11 I HN 0.206 8.089 8.210 -0.515 0.018 0.420 12 G N -1.023 107.727 108.800 -0.083 0.000 2.503 12 G HA2 -0.404 3.529 3.960 -0.046 0.000 0.221 12 G HA3 -0.404 3.512 3.960 -0.074 0.000 0.221 12 G C 0.301 175.153 174.900 -0.080 0.000 1.131 12 G CA 2.318 47.378 45.100 -0.067 0.000 0.756 12 G HN 0.098 8.188 8.290 -0.113 0.132 0.572 13 C N -0.488 118.743 119.300 -0.115 0.000 3.097 13 C HA 0.166 4.523 4.460 -0.171 0.000 0.335 13 C C 0.539 175.350 174.990 -0.300 0.000 1.283 13 C CA 0.186 59.076 59.018 -0.212 0.000 1.778 13 C CB -0.797 26.774 27.740 -0.282 0.000 2.365 13 C HN 0.083 8.115 8.230 -0.102 0.137 0.627 14 H N -2.032 117.023 119.070 -0.025 0.000 2.729 14 H HA 0.275 4.865 4.556 0.057 0.000 0.263 14 H C 1.091 176.479 175.328 0.100 0.000 0.961 14 H CA 1.229 57.311 56.048 0.055 0.000 1.217 14 H CB 2.351 32.181 29.762 0.112 0.000 1.447 14 H HN 0.212 8.508 8.280 0.027 0.000 0.496 15 G N -1.525 107.377 108.800 0.170 0.000 2.741 15 G HA2 -0.345 3.734 3.960 0.105 0.000 0.222 15 G HA3 -0.345 3.694 3.960 0.132 0.000 0.222 15 G C -0.747 174.312 174.900 0.264 0.000 1.364 15 G CA -0.293 44.901 45.100 0.157 0.000 0.866 15 G HN -0.150 8.072 8.290 0.098 0.126 0.555 16 A N -0.686 122.256 122.820 0.205 0.000 1.824 16 A HA -0.154 4.362 4.320 0.327 0.000 0.215 16 A C 1.571 179.260 177.584 0.174 0.000 1.209 16 A CA 3.067 55.236 52.037 0.220 0.000 0.614 16 A CB 0.032 19.105 19.000 0.121 0.000 0.852 16 A HN 0.420 8.654 8.150 0.140 0.000 0.447 17 D N -0.374 120.083 120.400 0.094 0.000 3.032 17 D HA -0.010 4.615 4.640 -0.025 0.000 0.241 17 D C -0.441 175.907 176.300 0.080 0.000 1.196 17 D CA -0.239 53.783 54.000 0.037 0.000 0.927 17 D CB -2.052 38.758 40.800 0.016 0.000 1.129 17 D HN 0.060 8.483 8.370 0.089 0.000 0.458 18 G N -1.168 107.730 108.800 0.164 0.000 2.242 18 G HA2 -0.507 3.815 3.960 0.390 0.000 0.265 18 G HA3 -0.507 3.559 3.960 0.177 0.000 0.265 18 G C -0.186 174.836 174.900 0.203 0.000 0.832 18 G CA 1.457 46.702 45.100 0.240 0.000 1.181 18 G HN 0.233 8.527 8.290 0.199 0.115 0.428 19 S N -0.910 114.897 115.700 0.178 0.000 2.820 19 S HA 0.125 4.678 4.470 0.137 0.000 0.265 19 S C -0.446 174.213 174.600 0.098 0.000 1.043 19 S CA -0.119 58.157 58.200 0.127 0.000 1.245 19 S CB 2.070 65.320 63.200 0.083 0.000 1.187 19 S HN -0.099 8.319 8.310 0.179 0.000 0.673 20 K N 1.241 121.696 120.400 0.092 0.000 2.276 20 K HA -0.051 4.292 4.320 0.038 0.000 0.259 20 K C -0.506 176.100 176.600 0.010 0.000 1.001 20 K CA -0.323 55.989 56.287 0.041 0.000 0.927 20 K CB 0.613 33.130 32.500 0.028 0.000 0.969 20 K HN -0.430 7.785 8.250 0.129 0.113 0.490 21 A N 0.569 123.385 122.820 -0.005 0.000 2.522 21 A HA -0.109 4.204 4.320 -0.012 0.000 0.256 21 A C -0.958 176.586 177.584 -0.067 0.000 1.086 21 A CA 0.604 52.627 52.037 -0.023 0.000 0.763 21 A CB -0.068 18.923 19.000 -0.015 0.000 1.024 21 A HN 0.203 8.354 8.150 0.001 0.000 0.502 22 A N 3.569 126.327 122.820 -0.103 0.000 3.293 22 A HA 0.339 4.658 4.320 -0.207 -0.124 0.163 22 A C 0.952 178.468 177.584 -0.115 0.000 2.052 22 A CA -1.107 50.825 52.037 -0.175 0.000 1.062 22 A CB 1.057 19.894 19.000 -0.272 0.000 1.908 22 A HN -0.158 7.948 8.150 -0.073 0.000 0.790 23 M N 1.333 120.863 119.600 -0.116 0.000 3.445 23 M HA -0.163 4.274 4.480 -0.072 0.000 0.224 23 M C -0.210 176.059 176.300 -0.052 0.000 1.551 23 M CA 0.151 55.403 55.300 -0.080 0.000 1.671 23 M CB -2.340 30.208 32.600 -0.086 0.000 1.159 23 M HN 0.467 8.667 8.290 -0.149 0.000 0.547 24 G N 1.209 109.984 108.800 -0.041 0.000 2.627 24 G HA2 -0.396 3.552 3.960 -0.019 0.000 0.214 24 G HA3 -0.396 3.554 3.960 -0.017 0.000 0.214 24 G C -2.339 172.552 174.900 -0.014 0.000 1.331 24 G CA -0.932 44.155 45.100 -0.022 0.000 0.891 24 G HN 0.165 8.365 8.290 -0.048 0.061 0.539 25 S N -0.454 115.246 115.700 0.001 0.000 2.481 25 S HA 0.007 4.485 4.470 0.013 0.000 0.282 25 S C -0.832 173.784 174.600 0.025 0.000 1.243 25 S CA 0.641 58.849 58.200 0.014 0.000 1.078 25 S CB -0.374 62.837 63.200 0.018 0.000 0.916 25 S HN -0.029 8.282 8.310 0.002 0.000 0.495 26 A N 4.760 127.601 122.820 0.035 0.000 2.475 26 A HA 0.250 4.616 4.320 0.076 0.000 0.301 26 A C -1.097 176.541 177.584 0.091 0.000 1.059 26 A CA -0.465 51.611 52.037 0.065 0.000 0.710 26 A CB 1.989 21.017 19.000 0.048 0.000 1.288 26 A HN 0.049 8.217 8.150 0.030 0.000 0.408 27 K N 2.838 123.310 120.400 0.120 0.000 2.451 27 K HA 0.064 4.439 4.320 0.092 0.000 0.280 27 K C -1.039 175.650 176.600 0.148 0.000 1.020 27 K CA -1.995 54.364 56.287 0.120 0.000 1.008 27 K CB -0.908 31.670 32.500 0.131 0.000 0.917 27 K HN 0.293 8.626 8.250 0.138 0.000 0.478 28 P HA 0.009 4.547 4.420 0.197 0.000 0.275 28 P C -1.168 176.213 177.300 0.134 0.000 1.227 28 P CA -0.821 62.366 63.100 0.144 0.000 0.781 28 P CB 0.593 32.354 31.700 0.101 0.000 0.906 29 V N -0.681 119.321 119.914 0.146 0.000 2.453 29 V HA -0.271 3.894 4.120 0.075 0.000 0.247 29 V C 0.678 176.800 176.094 0.045 0.000 1.048 29 V CA 1.647 63.987 62.300 0.068 0.000 1.049 29 V CB 0.167 31.970 31.823 -0.033 0.000 0.672 29 V HN 0.264 8.578 8.190 0.207 0.000 0.457 30 K N 1.208 121.638 120.400 0.050 0.000 2.255 30 K HA -0.478 4.003 4.320 -0.003 -0.163 0.245 30 K C 0.467 177.071 176.600 0.006 0.000 1.352 30 K CA 0.667 56.966 56.287 0.020 0.000 1.315 30 K CB -1.953 30.568 32.500 0.036 0.000 0.732 30 K HN -0.184 7.997 8.250 0.085 0.120 0.526 31 G N 5.864 114.654 108.800 -0.016 0.000 2.441 31 G HA2 -0.381 3.563 3.960 -0.025 0.000 0.298 31 G HA3 -0.381 3.564 3.960 -0.024 0.000 0.298 31 G C 0.134 175.036 174.900 0.003 0.000 0.949 31 G CA 1.038 46.128 45.100 -0.017 0.000 1.072 31 G HN 0.769 9.036 8.290 -0.039 0.000 0.512 32 Q N -1.518 118.293 119.800 0.019 0.000 2.045 32 Q HA -0.317 4.037 4.340 0.024 0.000 0.206 32 Q C 0.624 176.635 176.000 0.019 0.000 0.991 32 Q CA 1.729 57.547 55.803 0.026 0.000 0.851 32 Q CB 0.659 29.421 28.738 0.040 0.000 0.911 32 Q HN 0.166 8.427 8.270 0.022 0.022 0.418 33 G N -6.578 102.235 108.800 0.022 0.000 2.322 33 G HA2 -0.108 3.859 3.960 0.011 0.000 0.289 33 G HA3 -0.108 3.941 3.960 0.018 -0.078 0.289 33 G C -1.741 173.183 174.900 0.040 0.000 1.687 33 G CA -0.352 44.760 45.100 0.021 0.000 0.944 33 G HN -0.747 7.560 8.290 0.030 0.000 0.718 34 A N 3.521 126.365 122.820 0.039 0.000 1.927 34 A HA -0.305 4.065 4.320 0.082 0.000 0.220 34 A C 0.937 178.583 177.584 0.104 0.000 1.185 34 A CA 2.994 55.069 52.037 0.064 0.000 0.639 34 A CB 0.041 19.059 19.000 0.030 0.000 0.820 34 A HN 0.321 8.483 8.150 0.021 0.000 0.451 35 E N -2.188 118.057 120.200 0.075 0.000 2.017 35 E HA -0.383 4.046 4.350 0.131 0.000 0.193 35 E C 2.142 178.801 176.600 0.098 0.000 0.997 35 E CA 2.862 59.317 56.400 0.093 0.000 0.804 35 E CB -1.725 28.004 29.700 0.048 0.000 0.757 35 E HN 0.282 8.652 8.360 0.046 0.017 0.448 36 E N 0.531 120.764 120.200 0.055 0.000 2.023 36 E HA -0.264 4.085 4.350 -0.002 0.000 0.196 36 E C 2.677 179.303 176.600 0.043 0.000 1.003 36 E CA 2.504 58.920 56.400 0.027 0.000 0.809 36 E CB -0.538 29.175 29.700 0.021 0.000 0.755 36 E HN -0.793 7.595 8.360 0.047 0.000 0.449 37 L N -1.156 120.114 121.223 0.078 0.000 2.013 37 L HA -0.417 3.984 4.340 0.101 0.000 0.212 37 L C 2.475 179.417 176.870 0.120 0.000 1.073 37 L CA 3.429 58.331 54.840 0.103 0.000 0.753 37 L CB -0.329 41.794 42.059 0.108 0.000 0.890 37 L HN 0.576 8.744 8.230 0.075 0.107 0.432 38 Y N 0.096 120.419 120.300 0.039 0.000 2.097 38 Y HA -0.487 4.094 4.550 0.052 0.000 0.282 38 Y C 1.805 177.722 175.900 0.028 0.000 1.152 38 Y CA 3.228 61.350 58.100 0.037 0.000 1.136 38 Y CB -0.292 38.183 38.460 0.024 0.000 0.975 38 Y HN 0.401 8.708 8.280 0.243 0.119 0.498 39 K N -1.520 118.811 120.400 -0.116 0.000 2.032 39 K HA -0.485 3.643 4.320 -0.321 0.000 0.209 39 K C 2.534 179.012 176.600 -0.205 0.000 1.048 39 K CA 3.875 60.043 56.287 -0.199 0.000 0.927 39 K CB -0.200 32.245 32.500 -0.091 0.000 0.712 39 K HN 0.002 8.294 8.250 0.070 0.000 0.441 40 K N -0.379 119.943 120.400 -0.130 0.000 2.025 40 K HA -0.258 3.944 4.320 -0.195 0.000 0.207 40 K C 2.522 179.112 176.600 -0.017 0.000 1.049 40 K CA 3.022 59.252 56.287 -0.095 0.000 0.933 40 K CB -0.207 32.304 32.500 0.019 0.000 0.714 40 K HN 0.168 8.372 8.250 -0.076 0.000 0.438 41 M N -0.575 119.068 119.600 0.071 0.000 2.117 41 M HA -0.311 4.408 4.480 0.398 0.000 0.262 41 M C 1.694 178.013 176.300 0.031 0.000 1.065 41 M CA 3.164 58.559 55.300 0.159 0.000 1.114 41 M CB -0.698 31.986 32.600 0.141 0.000 1.361 41 M HN 0.356 8.557 8.290 0.043 0.115 0.408 42 K N 0.021 120.306 120.400 -0.193 0.000 2.026 42 K HA -0.445 3.768 4.320 -0.178 0.000 0.208 42 K C 2.071 178.610 176.600 -0.102 0.000 1.048 42 K CA 3.720 59.857 56.287 -0.250 0.000 0.929 42 K CB -0.175 31.990 32.500 -0.559 0.000 0.713 42 K HN 0.439 8.391 8.250 -0.313 0.110 0.439 43 G N -1.903 106.834 108.800 -0.105 0.000 2.491 43 G HA2 -0.286 3.648 3.960 -0.043 0.000 0.218 43 G HA3 -0.286 3.639 3.960 -0.058 0.000 0.218 43 G C 2.361 177.279 174.900 0.030 0.000 1.180 43 G CA 2.341 47.413 45.100 -0.046 0.000 0.774 43 G HN 0.259 8.274 8.290 -0.160 0.179 0.562 44 Y N 3.626 123.967 120.300 0.068 0.000 2.089 44 Y HA -0.129 4.601 4.550 -0.050 -0.210 0.282 44 Y C 2.716 178.606 175.900 -0.018 0.000 1.139 44 Y CA 1.372 59.463 58.100 -0.014 0.000 1.123 44 Y CB -0.657 37.780 38.460 -0.039 0.000 0.980 44 Y HN -0.017 8.178 8.280 0.032 0.104 0.493 45 A N -1.774 121.138 122.820 0.153 0.000 1.892 45 A HA -0.305 4.054 4.320 0.066 0.000 0.218 45 A C 1.689 179.302 177.584 0.048 0.000 1.188 45 A CA 2.487 54.568 52.037 0.073 0.000 0.631 45 A CB -0.527 18.501 19.000 0.048 0.000 0.822 45 A HN 0.042 8.294 8.150 0.171 0.000 0.447 46 D N -2.732 117.689 120.400 0.035 0.000 2.149 46 D HA -0.133 4.519 4.640 0.020 0.000 0.201 46 D C 1.308 177.627 176.300 0.032 0.000 0.972 46 D CA 1.149 55.163 54.000 0.022 0.000 0.835 46 D CB 1.023 41.825 40.800 0.003 0.000 0.966 46 D HN -0.062 8.216 8.370 0.028 0.108 0.476 47 G N -1.937 106.894 108.800 0.051 0.000 2.144 47 G HA2 -0.318 3.752 3.960 0.077 0.000 0.218 47 G HA3 -0.318 3.667 3.960 0.042 0.000 0.218 47 G C 0.801 175.732 174.900 0.051 0.000 0.988 47 G CA 0.167 45.300 45.100 0.055 0.000 0.659 47 G HN -0.125 8.012 8.290 0.066 0.193 0.522 48 S N 0.784 116.511 115.700 0.045 0.000 2.377 48 S HA -0.163 4.327 4.470 0.034 0.000 0.223 48 S C -0.219 174.434 174.600 0.087 0.000 1.030 48 S CA 2.123 60.347 58.200 0.041 0.000 0.970 48 S CB 0.891 64.097 63.200 0.009 0.000 0.830 48 S HN 0.019 8.352 8.310 0.040 0.000 0.473 49 Y N 3.490 123.724 120.300 -0.110 0.000 2.360 49 Y HA 0.001 4.475 4.550 -0.127 0.000 0.337 49 Y C -1.812 174.068 175.900 -0.033 0.000 1.039 49 Y CA -0.228 57.759 58.100 -0.187 0.000 1.109 49 Y CB 1.765 39.946 38.460 -0.465 0.000 1.201 49 Y HN -0.424 7.782 8.280 0.094 0.131 0.458 50 G N 3.718 112.458 108.800 -0.101 0.000 2.323 50 G HA2 0.069 4.067 3.960 0.064 0.000 0.291 50 G HA3 0.069 4.066 3.960 0.061 0.000 0.291 50 G C -2.417 172.482 174.900 -0.002 0.000 1.278 50 G CA 0.273 45.365 45.100 -0.013 0.000 0.860 50 G HN -0.119 8.213 8.290 0.069 0.000 0.504 51 G N -3.141 105.660 108.800 0.002 0.000 2.316 51 G HA2 0.036 4.006 3.960 0.017 0.000 0.296 51 G HA3 0.036 4.004 3.960 0.013 0.000 0.296 51 G C -1.212 173.680 174.900 -0.015 0.000 1.399 51 G CA 0.340 45.444 45.100 0.006 0.000 0.833 51 G HN -0.092 8.195 8.290 -0.006 0.000 0.565 52 E N -0.106 120.087 120.200 -0.011 0.000 2.045 52 E HA -0.440 3.899 4.350 -0.019 0.000 0.212 52 E C 2.445 179.022 176.600 -0.039 0.000 1.039 52 E CA 3.596 59.984 56.400 -0.020 0.000 0.860 52 E CB -0.208 29.484 29.700 -0.013 0.000 0.776 52 E HN 0.184 8.544 8.360 -0.000 0.000 0.467 53 R N -3.251 117.223 120.500 -0.043 0.000 2.152 53 R HA -0.288 4.015 4.340 -0.061 0.000 0.232 53 R C 1.400 177.638 176.300 -0.103 0.000 1.117 53 R CA 2.286 58.348 56.100 -0.063 0.000 0.981 53 R CB -0.543 29.725 30.300 -0.054 0.000 0.870 53 R HN 0.157 8.409 8.270 -0.030 0.000 0.451 54 K N -1.627 118.704 120.400 -0.115 0.000 2.288 54 K HA -0.117 4.030 4.320 -0.288 0.000 0.201 54 K C 1.524 178.016 176.600 -0.180 0.000 1.048 54 K CA 0.953 57.116 56.287 -0.206 0.000 0.956 54 K CB -0.671 31.724 32.500 -0.175 0.000 0.746 54 K HN -0.308 7.719 8.250 -0.077 0.176 0.461 55 A N 0.354 123.112 122.820 -0.103 0.000 1.896 55 A HA -0.370 3.914 4.320 -0.061 0.000 0.220 55 A C 1.510 179.039 177.584 -0.092 0.000 1.206 55 A CA 3.316 55.307 52.037 -0.077 0.000 0.647 55 A CB -1.104 17.865 19.000 -0.052 0.000 0.828 55 A HN -0.085 7.874 8.150 -0.081 0.143 0.455 56 M N -1.516 118.023 119.600 -0.101 0.000 2.065 56 M HA -0.406 4.028 4.480 -0.077 0.000 0.259 56 M C 1.682 177.908 176.300 -0.123 0.000 1.069 56 M CA 3.527 58.768 55.300 -0.098 0.000 1.110 56 M CB -0.141 32.402 32.600 -0.096 0.000 1.328 56 M HN -0.470 7.760 8.290 -0.101 0.000 0.405 57 M N -0.983 118.508 119.600 -0.182 0.000 2.082 57 M HA -0.487 3.890 4.480 -0.172 0.000 0.258 57 M C 1.649 177.823 176.300 -0.210 0.000 1.069 57 M CA 4.053 59.213 55.300 -0.234 0.000 1.102 57 M CB -0.233 32.127 32.600 -0.399 0.000 1.336 57 M HN -0.013 8.159 8.290 -0.198 0.000 0.404 58 T N 1.660 116.094 114.554 -0.199 0.000 2.597 58 T HA -0.503 3.814 4.350 -0.056 0.000 0.267 58 T C 2.094 176.766 174.700 -0.047 0.000 1.053 58 T CA 5.332 67.380 62.100 -0.087 0.000 1.165 58 T CB -0.894 67.950 68.868 -0.041 0.000 0.863 58 T HN 0.485 8.400 8.240 -0.218 0.194 0.427 59 N N 0.795 119.464 118.700 -0.051 0.000 2.188 59 N HA -0.448 4.280 4.740 -0.021 0.000 0.184 59 N C 1.776 177.263 175.510 -0.038 0.000 1.018 59 N CA 2.894 55.923 53.050 -0.035 0.000 0.858 59 N CB 0.111 38.577 38.487 -0.035 0.000 0.989 59 N HN -0.455 7.886 8.380 -0.065 0.000 0.426 60 A N -0.383 122.403 122.820 -0.057 0.000 1.865 60 A HA -0.228 4.064 4.320 -0.047 0.000 0.217 60 A C 2.585 180.147 177.584 -0.037 0.000 1.191 60 A CA 3.131 55.136 52.037 -0.054 0.000 0.623 60 A CB -0.542 18.414 19.000 -0.073 0.000 0.826 60 A HN 0.046 8.067 8.150 -0.076 0.084 0.444 61 V N -3.195 116.699 119.914 -0.033 0.000 2.667 61 V HA -0.279 3.842 4.120 0.001 0.000 0.252 61 V C 1.823 177.925 176.094 0.013 0.000 1.065 61 V CA 2.691 64.991 62.300 0.000 0.000 1.083 61 V CB -1.232 30.607 31.823 0.026 0.000 0.692 61 V HN 0.360 8.516 8.190 -0.056 0.000 0.468 62 K N 0.151 120.555 120.400 0.007 0.000 2.173 62 K HA -0.364 3.970 4.320 0.023 0.000 0.207 62 K C 1.252 177.858 176.600 0.010 0.000 1.046 62 K CA 2.676 58.970 56.287 0.012 0.000 0.929 62 K CB -0.544 31.959 32.500 0.005 0.000 0.720 62 K HN 0.113 8.286 8.250 -0.004 0.074 0.453 63 K N -2.961 117.440 120.400 0.002 0.000 2.152 63 K HA -0.287 4.033 4.320 0.001 0.000 0.206 63 K C 0.496 177.101 176.600 0.009 0.000 1.048 63 K CA 1.410 57.697 56.287 0.001 0.000 0.933 63 K CB -0.155 32.340 32.500 -0.008 0.000 0.721 63 K HN -0.730 7.489 8.250 -0.004 0.028 0.447 64 A N -1.098 121.731 122.820 0.016 0.000 2.522 64 A HA -0.040 4.293 4.320 0.022 0.000 0.256 64 A C -0.274 177.331 177.584 0.035 0.000 1.086 64 A CA 0.752 52.806 52.037 0.028 0.000 0.763 64 A CB 0.081 19.106 19.000 0.041 0.000 1.024 64 A HN -0.214 7.794 8.150 0.016 0.152 0.502 65 S N 2.566 118.286 115.700 0.034 0.000 2.317 65 S HA -0.177 4.312 4.470 0.032 0.000 0.212 65 S C 0.212 174.844 174.600 0.054 0.000 1.030 65 S CA 2.758 60.979 58.200 0.036 0.000 0.970 65 S CB 0.700 63.917 63.200 0.027 0.000 0.928 65 S HN 0.190 8.631 8.310 0.029 -0.114 0.451 66 D N -4.897 115.540 120.400 0.061 0.000 2.278 66 D HA 0.071 4.783 4.640 0.119 0.000 0.228 66 D C 0.892 177.241 176.300 0.082 0.000 1.364 66 D CA 1.572 55.623 54.000 0.085 0.000 1.345 66 D CB -0.168 40.672 40.800 0.067 0.000 1.961 66 D HN 0.056 8.793 8.370 0.049 -0.337 0.396 67 E N 0.750 120.980 120.200 0.049 0.000 2.070 67 E HA -0.350 4.015 4.350 0.025 0.000 0.197 67 E C 1.801 178.429 176.600 0.046 0.000 1.004 67 E CA 3.553 59.973 56.400 0.034 0.000 0.805 67 E CB -0.229 29.484 29.700 0.021 0.000 0.744 67 E HN 0.428 8.812 8.360 0.041 0.000 0.451 68 E N -1.493 118.735 120.200 0.047 0.000 2.049 68 E HA -0.355 4.094 4.350 0.028 -0.082 0.198 68 E C 2.378 179.029 176.600 0.085 0.000 1.007 68 E CA 3.170 59.597 56.400 0.046 0.000 0.809 68 E CB -1.211 28.509 29.700 0.034 0.000 0.749 68 E HN 0.590 8.974 8.360 0.041 0.001 0.450 69 L N -0.838 120.460 121.223 0.124 0.000 1.971 69 L HA -0.349 4.083 4.340 0.154 0.000 0.215 69 L C 2.422 179.475 176.870 0.304 0.000 1.072 69 L CA 3.199 58.160 54.840 0.202 0.000 0.758 69 L CB -0.361 41.841 42.059 0.238 0.000 0.889 69 L HN -0.443 7.768 8.230 0.110 0.084 0.433 70 K N -1.892 118.658 120.400 0.250 0.000 2.009 70 K HA -0.477 3.849 4.320 0.010 0.000 0.210 70 K C 2.498 179.143 176.600 0.076 0.000 1.049 70 K CA 3.756 60.084 56.287 0.068 0.000 0.929 70 K CB -0.416 32.028 32.500 -0.093 0.000 0.714 70 K HN -0.039 8.328 8.250 0.194 0.000 0.440 71 A N -0.681 122.180 122.820 0.068 0.000 1.972 71 A HA -0.246 4.110 4.320 0.061 0.000 0.219 71 A C 1.876 179.521 177.584 0.102 0.000 1.169 71 A CA 3.020 55.097 52.037 0.067 0.000 0.635 71 A CB -0.560 18.464 19.000 0.040 0.000 0.810 71 A HN 0.388 8.469 8.150 0.062 0.107 0.446 72 L N -0.550 120.739 121.223 0.109 0.000 2.027 72 L HA -0.350 4.037 4.340 0.080 0.000 0.206 72 L C 1.269 178.245 176.870 0.177 0.000 1.074 72 L CA 2.400 57.315 54.840 0.124 0.000 0.745 72 L CB -0.974 41.154 42.059 0.115 0.000 0.898 72 L HN 0.247 8.341 8.230 0.116 0.206 0.433 73 A N -0.924 122.010 122.820 0.191 0.000 1.865 73 A HA -0.476 3.945 4.320 0.169 0.000 0.217 73 A C 1.522 179.185 177.584 0.131 0.000 1.191 73 A CA 3.642 55.791 52.037 0.186 0.000 0.623 73 A CB -0.918 18.252 19.000 0.284 0.000 0.826 73 A HN -0.134 8.148 8.150 0.219 0.000 0.444 74 D N -1.119 119.346 120.400 0.109 0.000 2.106 74 D HA -0.346 4.319 4.640 0.042 0.000 0.191 74 D C 2.115 178.469 176.300 0.089 0.000 0.997 74 D CA 3.320 57.363 54.000 0.072 0.000 0.834 74 D CB 0.059 40.891 40.800 0.053 0.000 0.956 74 D HN -0.195 8.240 8.370 0.108 0.000 0.448 75 Y N 0.185 120.469 120.300 -0.026 0.000 2.070 75 Y HA -0.487 4.022 4.550 -0.069 0.000 0.280 75 Y C 2.007 177.828 175.900 -0.131 0.000 1.148 75 Y CA 4.019 62.076 58.100 -0.071 0.000 1.125 75 Y CB 0.254 38.680 38.460 -0.056 0.000 0.975 75 Y HN 0.011 8.325 8.280 0.244 0.112 0.492 76 M N -2.085 117.587 119.600 0.119 0.000 2.267 76 M HA -0.544 3.827 4.480 -0.181 0.000 0.263 76 M C 1.968 178.230 176.300 -0.063 0.000 1.063 76 M CA 4.159 59.440 55.300 -0.031 0.000 1.090 76 M CB -0.145 32.489 32.600 0.058 0.000 1.392 76 M HN 0.402 8.831 8.290 0.232 0.000 0.422 77 S N -2.694 112.993 115.700 -0.022 0.000 2.603 77 S HA -0.152 4.308 4.470 -0.017 0.000 0.229 77 S C -0.122 174.436 174.600 -0.070 0.000 0.972 77 S CA 1.834 60.017 58.200 -0.028 0.000 0.935 77 S CB -0.243 62.958 63.200 0.001 0.000 0.769 77 S HN -0.072 8.139 8.310 0.022 0.111 0.536 78 K N -0.772 119.547 120.400 -0.135 0.000 3.239 78 K HA 0.139 4.390 4.320 -0.115 0.000 0.204 78 K C -1.586 174.869 176.600 -0.241 0.000 1.126 78 K CA -1.016 55.175 56.287 -0.161 0.000 0.948 78 K CB 0.733 33.137 32.500 -0.159 0.000 0.818 78 K HN -0.091 7.871 8.250 -0.180 0.180 0.480 79 L N 0.000 121.093 121.223 -0.216 0.000 2.949 79 L HA 0.000 4.195 4.340 -0.241 0.000 0.249 79 L CA 0.000 54.691 54.840 -0.248 0.000 0.813 79 L CB 0.000 41.805 42.059 -0.424 0.000 0.961 79 L HN 0.000 8.135 8.230 -0.158 0.000 0.502