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 1de1_24_A DATA FIRST_RESID 1 DATA SEQUENCE MFKVYGYDSN IHKCVYCDNA KRLLTVKKQP FEFINIMPEK GVFDDEKIAE DATA SEQUENCE LLTKLGRDTQ IGLTMPQVFA PDGSHIGGFD QLREYFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.603 4.480 0.205 0.000 0.227 1 M C 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.360 55.300 0.099 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 F N 4.309 124.388 119.950 0.215 0.000 2.496 2 F HA 0.174 4.910 4.527 0.070 -0.167 0.344 2 F C 0.212 176.154 175.800 0.237 0.000 1.155 2 F CA 0.730 58.831 58.000 0.168 0.000 1.302 2 F CB 0.939 40.020 39.000 0.134 0.000 1.159 2 F HN 0.220 8.930 8.300 0.683 0.000 0.595 3 K N 1.071 121.700 120.400 0.382 0.000 2.463 3 K HA 0.683 5.417 4.320 0.356 -0.200 0.255 3 K C -0.942 175.882 176.600 0.373 0.000 0.942 3 K CA -1.109 55.400 56.287 0.369 0.000 0.814 3 K CB 2.540 35.247 32.500 0.345 0.000 1.122 3 K HN 0.188 8.643 8.250 0.342 0.000 0.425 4 V N 4.767 124.859 119.914 0.298 0.000 2.435 4 V HA 0.064 4.417 4.120 0.181 -0.125 0.290 4 V C -1.898 174.217 176.094 0.034 0.000 1.030 4 V CA -0.899 61.490 62.300 0.149 0.000 0.881 4 V CB 2.469 34.377 31.823 0.142 0.000 0.983 4 V HN 0.116 8.474 8.190 0.281 0.000 0.445 5 Y N 6.007 126.197 120.300 -0.184 0.000 2.593 5 Y HA 0.376 4.859 4.550 -0.333 -0.133 0.331 5 Y C -0.240 175.472 175.900 -0.313 0.000 0.986 5 Y CA -2.738 55.221 58.100 -0.235 0.000 1.262 5 Y CB -0.328 38.117 38.460 -0.024 0.000 1.098 5 Y HN 0.871 9.193 8.280 0.228 0.095 0.506 6 G N 2.815 111.379 108.800 -0.392 0.000 2.791 6 G HA2 0.474 4.175 3.960 -0.432 0.000 0.158 6 G HA3 0.474 4.427 3.960 -0.012 0.000 0.158 6 G C -3.094 171.600 174.900 -0.343 0.000 1.193 6 G CA 0.840 45.757 45.100 -0.306 0.000 1.032 6 G HN 0.224 8.127 8.290 -0.645 0.000 0.557 7 Y N -1.714 118.829 120.300 0.405 0.000 2.468 7 Y HA 0.178 4.915 4.550 0.311 0.000 0.342 7 Y C -1.357 174.821 175.900 0.463 0.000 1.021 7 Y CA -0.424 57.906 58.100 0.383 0.000 1.079 7 Y CB 2.568 41.189 38.460 0.269 0.000 1.226 7 Y HN -0.097 8.482 8.280 0.500 0.000 0.460 8 D N 1.676 122.355 120.400 0.466 0.000 2.325 8 D HA -0.021 4.473 4.640 -0.243 0.000 0.225 8 D C 0.197 176.520 176.300 0.038 0.000 1.096 8 D CA -0.603 53.464 54.000 0.113 0.000 0.844 8 D CB 0.520 41.411 40.800 0.152 0.000 0.925 8 D HN 0.163 8.815 8.370 0.470 0.000 0.513 9 S N -3.417 112.350 115.700 0.112 0.000 2.929 9 S HA -0.427 4.294 4.470 0.024 -0.236 0.271 9 S C -0.116 174.504 174.600 0.034 0.000 1.295 9 S CA 1.340 59.561 58.200 0.034 0.000 1.277 9 S CB -0.687 62.496 63.200 -0.028 0.000 1.557 9 S HN 0.175 8.535 8.310 0.241 0.095 0.666 10 N N -0.328 118.419 118.700 0.078 0.000 2.245 10 N HA -0.095 4.668 4.740 0.039 0.000 0.185 10 N C 0.896 176.451 175.510 0.076 0.000 1.036 10 N CA 2.094 55.184 53.050 0.067 0.000 0.857 10 N CB 0.058 38.593 38.487 0.081 0.000 1.015 10 N HN 0.084 8.456 8.380 0.124 0.082 0.436 11 I N -3.933 116.710 120.570 0.122 0.000 3.035 11 I HA -0.050 4.173 4.170 0.088 0.000 0.271 11 I C -0.660 175.522 176.117 0.109 0.000 1.190 11 I CA 0.550 61.921 61.300 0.118 0.000 1.472 11 I CB 0.902 38.997 38.000 0.159 0.000 1.116 11 I HN -0.179 8.131 8.210 0.167 0.000 0.443 12 H N 0.052 119.070 119.070 -0.087 0.000 2.851 12 H HA 0.274 4.704 4.556 -0.209 0.000 0.372 12 H C -1.649 173.582 175.328 -0.162 0.000 1.158 12 H CA -1.539 54.341 56.048 -0.280 0.000 1.159 12 H CB 2.510 31.721 29.762 -0.919 0.000 1.757 12 H HN -0.618 7.750 8.280 0.147 0.000 0.546 13 K N 3.004 123.037 120.400 -0.611 0.000 2.276 13 K HA -0.095 4.108 4.320 -0.196 0.000 0.259 13 K C -0.567 175.861 176.600 -0.286 0.000 1.001 13 K CA 0.549 56.611 56.287 -0.374 0.000 0.927 13 K CB 0.253 32.552 32.500 -0.336 0.000 0.969 13 K HN 0.139 7.856 8.250 -0.888 0.000 0.490 14 C N 3.407 122.645 119.300 -0.102 0.000 3.102 14 C HA 0.114 4.593 4.460 0.031 0.000 0.386 14 C C 0.386 175.373 174.990 -0.006 0.000 1.065 14 C CA -0.399 58.629 59.018 0.016 0.000 1.299 14 C CB 0.513 28.344 27.740 0.151 0.000 1.660 14 C HN 0.566 8.735 8.230 -0.101 0.000 0.517 15 V N 4.654 124.552 119.914 -0.026 0.000 2.649 15 V HA -0.060 3.990 4.120 -0.117 0.000 0.248 15 V C 0.135 176.120 176.094 -0.182 0.000 1.054 15 V CA 1.761 63.991 62.300 -0.117 0.000 1.073 15 V CB 0.287 32.010 31.823 -0.167 0.000 0.699 15 V HN 0.134 8.325 8.190 0.002 0.000 0.463 16 Y N -0.950 119.269 120.300 -0.134 0.000 2.439 16 Y HA -0.197 4.126 4.550 -0.379 0.000 0.292 16 Y C 1.485 177.268 175.900 -0.196 0.000 1.130 16 Y CA 3.271 61.231 58.100 -0.234 0.000 1.254 16 Y CB -0.718 37.653 38.460 -0.149 0.000 1.000 16 Y HN -0.317 8.059 8.280 0.160 0.000 0.554 17 C N -0.751 118.592 119.300 0.072 0.000 2.436 17 C HA -0.421 4.148 4.460 0.181 0.000 0.277 17 C C 1.690 176.663 174.990 -0.028 0.000 1.241 17 C CA 4.017 63.084 59.018 0.080 0.000 1.721 17 C CB -1.607 26.176 27.740 0.072 0.000 2.043 17 C HN -0.234 8.014 8.230 0.090 0.036 0.472 18 D N -1.033 119.315 120.400 -0.088 0.000 2.221 18 D HA -0.312 4.280 4.640 -0.079 0.000 0.204 18 D C 2.160 178.394 176.300 -0.110 0.000 0.982 18 D CA 3.815 57.756 54.000 -0.098 0.000 0.857 18 D CB -0.411 40.324 40.800 -0.109 0.000 0.934 18 D HN -0.270 8.048 8.370 -0.087 0.000 0.475 19 N N -0.418 118.158 118.700 -0.206 0.000 2.135 19 N HA -0.222 4.403 4.740 -0.192 0.000 0.186 19 N C 1.802 177.271 175.510 -0.068 0.000 1.027 19 N CA 3.068 55.946 53.050 -0.287 0.000 0.849 19 N CB 0.169 38.176 38.487 -0.801 0.000 1.002 19 N HN -0.779 7.313 8.380 -0.237 0.145 0.425 20 A N 0.590 123.409 122.820 -0.002 0.000 1.892 20 A HA -0.420 4.163 4.320 0.437 0.000 0.218 20 A C 1.551 179.093 177.584 -0.069 0.000 1.188 20 A CA 3.500 55.638 52.037 0.167 0.000 0.631 20 A CB -0.764 18.343 19.000 0.179 0.000 0.822 20 A HN -0.277 7.816 8.150 -0.096 0.000 0.447 21 K N -1.253 119.120 120.400 -0.045 0.000 2.009 21 K HA -0.352 3.795 4.320 -0.288 0.000 0.210 21 K C 1.900 178.515 176.600 0.025 0.000 1.049 21 K CA 3.289 59.581 56.287 0.008 0.000 0.929 21 K CB -0.187 32.442 32.500 0.214 0.000 0.714 21 K HN -0.599 7.659 8.250 0.015 0.000 0.440 22 R N -0.794 119.720 120.500 0.024 0.000 2.091 22 R HA -0.293 4.073 4.340 0.043 0.000 0.238 22 R C 2.373 178.669 176.300 -0.006 0.000 1.136 22 R CA 2.844 58.956 56.100 0.019 0.000 0.959 22 R CB -0.371 29.928 30.300 -0.002 0.000 0.856 22 R HN -0.648 7.627 8.270 0.009 0.000 0.437 23 L N -0.359 120.862 121.223 -0.003 0.000 1.989 23 L HA -0.320 4.006 4.340 -0.023 0.000 0.211 23 L C 1.874 178.631 176.870 -0.189 0.000 1.071 23 L CA 3.363 58.181 54.840 -0.037 0.000 0.749 23 L CB -0.186 41.925 42.059 0.087 0.000 0.890 23 L HN 0.143 8.384 8.230 0.033 0.008 0.431 24 L N -2.433 118.624 121.223 -0.277 0.000 2.012 24 L HA -0.525 3.499 4.340 -0.527 0.000 0.210 24 L C 2.213 179.022 176.870 -0.102 0.000 1.073 24 L CA 3.584 58.209 54.840 -0.360 0.000 0.748 24 L CB -0.271 41.350 42.059 -0.730 0.000 0.891 24 L HN 0.011 8.073 8.230 -0.281 0.000 0.431 25 T N 0.080 114.661 114.554 0.045 0.000 2.759 25 T HA -0.441 4.011 4.350 0.169 0.000 0.269 25 T C 1.986 176.692 174.700 0.010 0.000 1.042 25 T CA 4.324 66.487 62.100 0.104 0.000 1.140 25 T CB -0.089 68.853 68.868 0.124 0.000 0.864 25 T HN -0.051 8.207 8.240 0.030 0.000 0.455 26 V N 0.803 120.692 119.914 -0.042 0.000 2.719 26 V HA -0.262 3.838 4.120 -0.033 0.000 0.252 26 V C 0.924 176.952 176.094 -0.111 0.000 1.065 26 V CA 3.295 65.559 62.300 -0.060 0.000 1.086 26 V CB -0.586 31.203 31.823 -0.057 0.000 0.700 26 V HN -0.157 7.891 8.190 -0.053 0.111 0.467 27 K N -1.784 118.491 120.400 -0.208 0.000 2.366 27 K HA -0.122 4.047 4.320 -0.252 0.000 0.198 27 K C -0.108 176.380 176.600 -0.187 0.000 1.044 27 K CA -0.284 55.815 56.287 -0.314 0.000 0.973 27 K CB 0.507 32.554 32.500 -0.756 0.000 0.767 27 K HN -0.128 7.755 8.250 -0.226 0.231 0.475 28 K N -2.135 118.212 120.400 -0.089 0.000 3.335 28 K HA -0.384 3.956 4.320 0.033 0.000 0.271 28 K C -1.851 174.784 176.600 0.058 0.000 1.105 28 K CA 0.842 57.130 56.287 0.002 0.000 0.799 28 K CB -1.958 30.543 32.500 0.002 0.000 1.309 28 K HN -0.119 7.926 8.250 -0.082 0.156 0.469 29 Q N -1.599 118.270 119.800 0.115 0.000 2.359 29 Q HA 0.422 4.918 4.340 0.260 0.000 0.274 29 Q C -2.502 173.747 176.000 0.416 0.000 1.074 29 Q CA -2.779 53.191 55.803 0.277 0.000 0.810 29 Q CB 3.167 32.129 28.738 0.373 0.000 1.342 29 Q HN -0.625 7.703 8.270 0.096 0.000 0.427 30 P HA 0.286 4.852 4.420 0.244 0.000 0.285 30 P C -1.993 175.627 177.300 0.534 0.000 1.259 30 P CA -0.274 63.029 63.100 0.339 0.000 0.794 30 P CB 0.442 32.260 31.700 0.196 0.000 0.940 31 F N -1.046 119.047 119.950 0.240 0.000 2.779 31 F HA 0.395 5.261 4.527 0.297 -0.162 0.316 31 F C -2.333 173.594 175.800 0.212 0.000 1.164 31 F CA -2.006 56.163 58.000 0.282 0.000 0.924 31 F CB 3.230 42.441 39.000 0.352 0.000 1.348 31 F HN -0.217 8.038 8.300 -0.076 0.000 0.467 32 E N -0.980 119.389 120.200 0.281 0.000 2.366 32 E HA 0.347 4.673 4.350 -0.040 0.000 0.278 32 E C -2.140 174.680 176.600 0.366 0.000 0.923 32 E CA -1.164 55.331 56.400 0.159 0.000 0.761 32 E CB 4.728 34.486 29.700 0.096 0.000 1.231 32 E HN 0.550 9.221 8.360 0.519 0.000 0.443 33 F N 2.184 122.235 119.950 0.168 0.000 2.370 33 F HA 0.087 4.768 4.527 0.257 0.000 0.319 33 F C -0.392 175.472 175.800 0.106 0.000 1.129 33 F CA -0.033 58.078 58.000 0.185 0.000 1.109 33 F CB 1.634 40.729 39.000 0.158 0.000 1.262 33 F HN 0.179 8.688 8.300 0.348 0.000 0.534 34 I N 1.470 121.750 120.570 -0.483 0.000 2.586 34 I HA 0.205 4.302 4.170 -0.122 0.000 0.288 34 I C -2.252 173.608 176.117 -0.428 0.000 1.147 34 I CA -1.290 59.808 61.300 -0.336 0.000 1.047 34 I CB 3.017 40.780 38.000 -0.395 0.000 1.244 34 I HN -0.019 7.302 8.210 -1.482 0.000 0.429 35 N N 5.746 124.364 118.700 -0.138 0.000 2.458 35 N HA 0.190 5.068 4.740 -0.034 -0.158 0.270 35 N C 0.786 176.197 175.510 -0.165 0.000 1.102 35 N CA -0.740 52.275 53.050 -0.058 0.000 0.967 35 N CB 0.521 39.064 38.487 0.093 0.000 1.078 35 N HN 0.156 8.506 8.380 -0.050 0.000 0.471 36 I N -5.516 114.913 120.570 -0.235 0.000 3.645 36 I HA 0.221 4.265 4.170 -0.211 0.000 0.300 36 I C -0.871 175.222 176.117 -0.041 0.000 1.260 36 I CA 0.625 61.789 61.300 -0.226 0.000 1.365 36 I CB 1.015 38.796 38.000 -0.365 0.000 1.077 36 I HN -0.002 8.031 8.210 -0.295 0.000 0.439 37 M N -0.052 119.583 119.600 0.058 0.000 2.023 37 M HA 0.453 5.121 4.480 0.312 0.000 0.325 37 M C -2.474 173.945 176.300 0.199 0.000 0.963 37 M CA -3.300 52.156 55.300 0.260 0.000 0.928 37 M CB 1.988 34.878 32.600 0.482 0.000 1.429 37 M HN -0.226 8.039 8.290 0.022 0.038 0.404 38 P HA -0.014 4.461 4.420 0.093 0.000 0.224 38 P C -0.621 176.739 177.300 0.101 0.000 1.157 38 P CA 0.566 63.726 63.100 0.100 0.000 0.799 38 P CB 0.503 32.243 31.700 0.066 0.000 0.809 39 E N -3.366 116.903 120.200 0.115 0.000 2.367 39 E HA 0.242 4.642 4.350 0.083 0.000 0.273 39 E C -1.263 175.402 176.600 0.109 0.000 0.903 39 E CA -1.729 54.725 56.400 0.090 0.000 0.764 39 E CB 3.430 33.161 29.700 0.052 0.000 1.252 39 E HN -0.676 7.740 8.360 0.141 0.029 0.446 40 K N 0.573 121.023 120.400 0.084 0.000 2.515 40 K HA -0.186 4.199 4.320 0.109 0.000 0.196 40 K C 0.369 176.998 176.600 0.047 0.000 1.038 40 K CA 1.754 58.088 56.287 0.079 0.000 0.967 40 K CB -0.010 32.525 32.500 0.058 0.000 0.780 40 K HN 0.258 8.549 8.250 0.069 0.000 0.483 41 G N -0.293 108.522 108.800 0.024 0.000 2.439 41 G HA2 -0.098 3.848 3.960 -0.024 0.000 0.212 41 G HA3 -0.098 3.849 3.960 -0.022 0.000 0.212 41 G C -0.607 174.240 174.900 -0.088 0.000 1.199 41 G CA 0.561 45.647 45.100 -0.023 0.000 0.807 41 G HN -0.186 8.035 8.290 0.036 0.090 0.537 42 V N 0.226 120.086 119.914 -0.090 0.000 2.851 42 V HA 0.171 3.991 4.120 -0.500 0.000 0.307 42 V C -1.274 174.766 176.094 -0.089 0.000 1.129 42 V CA -0.851 61.299 62.300 -0.250 0.000 0.932 42 V CB 2.781 34.473 31.823 -0.219 0.000 1.024 42 V HN -0.651 7.525 8.190 -0.024 0.000 0.426 43 F N 2.939 122.909 119.950 0.033 0.000 2.527 43 F HA -0.175 4.384 4.527 0.053 0.000 0.316 43 F C 0.140 175.945 175.800 0.008 0.000 1.258 43 F CA -1.409 56.611 58.000 0.034 0.000 1.314 43 F CB 0.238 39.257 39.000 0.032 0.000 1.200 43 F HN 0.156 7.698 8.300 -1.264 0.000 0.577 44 D N 0.735 121.253 120.400 0.196 0.000 2.393 44 D HA 0.013 4.689 4.640 0.060 0.000 0.232 44 D C 0.510 176.850 176.300 0.067 0.000 1.192 44 D CA -1.243 52.806 54.000 0.081 0.000 0.882 44 D CB 0.538 41.357 40.800 0.032 0.000 1.038 44 D HN 0.406 8.787 8.370 0.214 0.118 0.499 45 D N 7.528 127.958 120.400 0.050 0.000 2.265 45 D HA -0.392 4.287 4.640 0.065 0.000 0.208 45 D C 1.727 178.038 176.300 0.019 0.000 0.977 45 D CA 3.544 57.567 54.000 0.040 0.000 0.871 45 D CB 0.034 40.846 40.800 0.019 0.000 0.925 45 D HN 0.242 8.634 8.370 0.037 0.000 0.485 46 E N 0.448 120.650 120.200 0.003 0.000 2.038 46 E HA -0.373 3.971 4.350 -0.010 0.000 0.195 46 E C 2.144 178.728 176.600 -0.028 0.000 1.000 46 E CA 3.282 59.674 56.400 -0.014 0.000 0.803 46 E CB -0.062 29.625 29.700 -0.022 0.000 0.750 46 E HN 0.140 8.780 8.360 0.007 -0.275 0.448 47 K N -1.962 118.408 120.400 -0.049 0.000 2.062 47 K HA -0.214 4.046 4.320 -0.099 0.000 0.205 47 K C 2.491 179.079 176.600 -0.021 0.000 1.051 47 K CA 2.824 59.055 56.287 -0.094 0.000 0.941 47 K CB -0.061 32.311 32.500 -0.215 0.000 0.719 47 K HN -0.755 7.597 8.250 -0.043 -0.127 0.440 48 I N -0.410 120.167 120.570 0.012 0.000 2.163 48 I HA -0.454 3.758 4.170 0.070 0.000 0.243 48 I C 2.039 178.186 176.117 0.050 0.000 1.085 48 I CA 2.651 63.985 61.300 0.057 0.000 1.347 48 I CB -1.492 36.565 38.000 0.094 0.000 1.044 48 I HN -0.235 7.981 8.210 0.010 0.000 0.408 49 A N -1.523 121.316 122.820 0.031 0.000 1.873 49 A HA -0.321 4.013 4.320 0.024 0.000 0.215 49 A C 1.891 179.483 177.584 0.013 0.000 1.186 49 A CA 3.355 55.404 52.037 0.020 0.000 0.616 49 A CB -0.929 18.077 19.000 0.010 0.000 0.823 49 A HN 0.411 8.460 8.150 0.025 0.117 0.442 50 E N -0.678 119.525 120.200 0.005 0.000 2.110 50 E HA -0.296 4.044 4.350 -0.016 0.000 0.193 50 E C 2.069 178.673 176.600 0.008 0.000 0.988 50 E CA 2.692 59.088 56.400 -0.006 0.000 0.804 50 E CB 0.051 29.737 29.700 -0.022 0.000 0.745 50 E HN -0.736 7.624 8.360 0.001 0.000 0.458 51 L N 0.500 121.765 121.223 0.070 0.000 1.989 51 L HA -0.338 4.070 4.340 0.112 0.000 0.211 51 L C 1.313 178.202 176.870 0.031 0.000 1.071 51 L CA 3.276 58.186 54.840 0.117 0.000 0.749 51 L CB -0.387 41.806 42.059 0.225 0.000 0.890 51 L HN 0.382 8.451 8.230 0.073 0.204 0.431 52 L N -3.012 118.227 121.223 0.026 0.000 2.013 52 L HA -0.530 3.811 4.340 0.001 0.000 0.212 52 L C 2.428 179.295 176.870 -0.006 0.000 1.073 52 L CA 3.630 58.474 54.840 0.008 0.000 0.753 52 L CB -0.730 41.338 42.059 0.015 0.000 0.890 52 L HN -0.370 7.884 8.230 0.039 0.000 0.432 53 T N -0.754 113.794 114.554 -0.010 0.000 2.821 53 T HA -0.335 4.008 4.350 -0.012 0.000 0.267 53 T C 1.063 175.743 174.700 -0.033 0.000 1.046 53 T CA 4.001 66.090 62.100 -0.019 0.000 1.139 53 T CB -0.169 68.686 68.868 -0.021 0.000 0.871 53 T HN -0.597 7.640 8.240 -0.005 0.000 0.454 54 K N -0.122 120.242 120.400 -0.060 0.000 2.097 54 K HA -0.269 3.987 4.320 -0.106 0.000 0.206 54 K C 2.449 179.038 176.600 -0.018 0.000 1.049 54 K CA 2.588 58.810 56.287 -0.108 0.000 0.933 54 K CB -0.021 32.294 32.500 -0.308 0.000 0.717 54 K HN -0.195 7.819 8.250 -0.054 0.204 0.442 55 L N -4.632 116.586 121.223 -0.008 0.000 2.012 55 L HA -0.329 4.009 4.340 -0.003 0.000 0.210 55 L C 0.961 177.839 176.870 0.013 0.000 1.073 55 L CA 2.139 56.969 54.840 -0.017 0.000 0.748 55 L CB 0.443 42.454 42.059 -0.079 0.000 0.891 55 L HN 0.009 8.139 8.230 -0.025 0.085 0.431 56 G N -4.535 104.267 108.800 0.003 0.000 2.307 56 G HA2 0.040 4.005 3.960 0.009 0.000 0.077 56 G HA3 0.040 4.008 3.960 0.013 0.000 0.077 56 G C -2.562 172.339 174.900 0.002 0.000 0.867 56 G CA 0.368 45.473 45.100 0.008 0.000 1.246 56 G HN -0.574 7.713 8.290 -0.006 0.000 0.489 57 R N 0.236 120.739 120.500 0.004 0.000 2.521 57 R HA 0.427 4.768 4.340 0.001 0.000 0.436 57 R C -1.397 174.906 176.300 0.005 0.000 0.917 57 R CA 0.000 56.102 56.100 0.003 0.000 1.080 57 R CB 0.083 30.385 30.300 0.003 0.000 1.530 57 R HN -0.013 8.262 8.270 0.007 0.000 0.596 58 D N 0.504 120.908 120.400 0.007 0.000 2.707 58 D HA 0.235 4.880 4.640 0.008 0.000 0.223 58 D C -1.008 175.298 176.300 0.010 0.000 1.208 58 D CA -0.970 53.035 54.000 0.009 0.000 1.081 58 D CB 1.701 42.507 40.800 0.011 0.000 1.216 58 D HN -0.068 8.305 8.370 0.006 0.000 0.633 59 T N -1.483 113.079 114.554 0.013 0.000 2.910 59 T HA 0.233 4.592 4.350 0.015 0.000 0.287 59 T C -0.686 174.025 174.700 0.018 0.000 1.050 59 T CA -1.741 60.368 62.100 0.016 0.000 1.011 59 T CB 1.152 70.030 68.868 0.017 0.000 1.195 59 T HN -0.239 8.009 8.240 0.013 0.000 0.540 60 Q N 3.418 123.231 119.800 0.023 0.000 2.402 60 Q HA 0.040 4.394 4.340 0.024 0.000 0.238 60 Q C -0.895 175.123 176.000 0.029 0.000 1.126 60 Q CA -0.219 55.600 55.803 0.027 0.000 0.904 60 Q CB -0.721 28.037 28.738 0.034 0.000 1.357 60 Q HN 0.286 8.571 8.270 0.025 0.000 0.491 61 I N 6.366 126.953 120.570 0.028 0.000 2.352 61 I HA -0.132 4.051 4.170 0.022 0.000 0.303 61 I C 0.317 176.448 176.117 0.024 0.000 1.194 61 I CA -1.225 60.090 61.300 0.024 0.000 1.518 61 I CB -3.069 34.943 38.000 0.020 0.000 1.489 61 I HN 0.175 8.403 8.210 0.029 0.000 0.702 62 G N 5.583 114.398 108.800 0.026 0.000 2.233 62 G HA2 -0.302 3.675 3.960 0.029 0.000 0.270 62 G HA3 -0.302 3.670 3.960 0.019 0.000 0.270 62 G C 0.065 174.980 174.900 0.025 0.000 1.011 62 G CA 0.391 45.506 45.100 0.025 0.000 0.762 62 G HN -0.309 7.974 8.290 0.028 0.024 0.511 63 L N -1.525 119.718 121.223 0.033 0.000 2.485 63 L HA -0.043 4.319 4.340 0.037 0.000 0.275 63 L C 0.258 177.147 176.870 0.032 0.000 1.207 63 L CA 1.443 56.307 54.840 0.040 0.000 0.855 63 L CB 0.136 42.229 42.059 0.056 0.000 1.114 63 L HN -0.339 7.873 8.230 0.035 0.039 0.485 64 T N 1.579 116.147 114.554 0.023 0.000 2.907 64 T HA 0.257 4.624 4.350 0.028 0.000 0.290 64 T C -1.461 173.250 174.700 0.019 0.000 1.066 64 T CA -1.768 60.344 62.100 0.020 0.000 1.012 64 T CB 2.578 71.450 68.868 0.007 0.000 1.184 64 T HN -0.397 7.854 8.240 0.018 0.000 0.522 65 M N -0.283 119.336 119.600 0.031 0.000 2.598 65 M HA 0.293 4.861 4.480 0.021 -0.076 0.317 65 M C -1.486 174.856 176.300 0.069 0.000 1.201 65 M CA -2.166 53.153 55.300 0.031 0.000 0.971 65 M CB 0.826 33.410 32.600 -0.026 0.000 1.657 65 M HN -0.008 8.313 8.290 0.052 0.000 0.470 66 P HA 0.239 4.849 4.420 0.028 -0.173 0.284 66 P C -1.732 175.589 177.300 0.035 0.000 1.253 66 P CA -0.980 62.163 63.100 0.073 0.000 0.800 66 P CB 1.140 32.939 31.700 0.165 0.000 0.961 67 Q N 1.314 121.137 119.800 0.040 0.000 2.360 67 Q HA 0.226 4.524 4.340 -0.070 0.000 0.254 67 Q C -0.118 175.794 176.000 -0.147 0.000 0.975 67 Q CA -0.774 55.007 55.803 -0.035 0.000 0.912 67 Q CB 1.284 30.034 28.738 0.021 0.000 1.212 67 Q HN 0.676 8.871 8.270 0.084 0.125 0.452 68 V N 4.668 124.444 119.914 -0.230 0.000 2.997 68 V HA 0.737 5.051 4.120 0.020 -0.182 0.311 68 V C -0.551 175.279 176.094 -0.441 0.000 1.066 68 V CA -1.119 61.082 62.300 -0.165 0.000 1.039 68 V CB 1.669 33.438 31.823 -0.089 0.000 1.081 68 V HN 0.254 8.296 8.190 -0.247 0.000 0.467 69 F N 0.132 120.054 119.950 -0.048 0.000 2.574 69 F HA 0.528 5.227 4.527 -0.065 -0.211 0.313 69 F C -0.569 175.148 175.800 -0.137 0.000 1.130 69 F CA -1.666 56.279 58.000 -0.091 0.000 0.936 69 F CB 4.606 43.514 39.000 -0.152 0.000 1.219 69 F HN 0.259 8.588 8.300 0.184 0.081 0.445 70 A N 3.847 126.644 122.820 -0.039 0.000 2.583 70 A HA -0.081 3.841 4.320 -0.664 0.000 0.231 70 A C -1.782 175.631 177.584 -0.285 0.000 1.065 70 A CA -0.064 51.802 52.037 -0.285 0.000 0.760 70 A CB -0.970 18.001 19.000 -0.049 0.000 1.001 70 A HN 0.973 9.023 8.150 0.033 0.120 0.509 71 P HA -0.153 4.311 4.420 -0.266 -0.204 0.221 71 P C -0.282 176.938 177.300 -0.132 0.000 1.145 71 P CA 1.673 64.574 63.100 -0.331 0.000 0.795 71 P CB 0.275 31.742 31.700 -0.389 0.000 0.775 72 D N -3.612 116.732 120.400 -0.093 0.000 2.388 72 D HA 0.073 4.694 4.640 -0.033 0.000 0.208 72 D C -0.679 175.612 176.300 -0.015 0.000 1.035 72 D CA 0.666 54.646 54.000 -0.034 0.000 0.875 72 D CB 1.145 41.938 40.800 -0.012 0.000 0.984 72 D HN 0.056 8.312 8.370 -0.112 0.047 0.508 73 G N -2.073 106.729 108.800 0.002 0.000 2.594 73 G HA2 -0.199 3.782 3.960 0.036 0.000 0.422 73 G HA3 -0.199 3.764 3.960 0.006 0.000 0.422 73 G C -1.716 173.243 174.900 0.097 0.000 1.190 73 G CA -0.218 44.903 45.100 0.034 0.000 1.234 73 G HN -0.547 7.624 8.290 -0.012 0.112 0.584 74 S N 0.777 116.603 115.700 0.210 0.000 2.606 74 S HA 0.083 4.686 4.470 0.222 0.000 0.290 74 S C -1.815 172.927 174.600 0.237 0.000 1.103 74 S CA -0.058 58.274 58.200 0.220 0.000 0.870 74 S CB 1.189 64.469 63.200 0.133 0.000 1.077 74 S HN -0.351 8.130 8.310 0.286 0.000 0.448 75 H N 9.038 128.100 119.070 -0.014 0.000 3.086 75 H HA 0.042 4.124 4.556 -1.025 -0.141 0.265 75 H C -0.218 174.947 175.328 -0.272 0.000 1.092 75 H CA 0.267 56.068 56.048 -0.413 0.000 1.487 75 H CB -0.411 29.164 29.762 -0.312 0.000 1.514 75 H HN 0.576 9.005 8.280 0.248 0.000 0.497 76 I N 6.021 126.368 120.570 -0.372 0.000 2.235 76 I HA -0.222 3.900 4.170 -0.079 0.000 0.241 76 I C 0.102 175.977 176.117 -0.403 0.000 1.085 76 I CA 1.725 62.865 61.300 -0.266 0.000 1.378 76 I CB 0.782 38.614 38.000 -0.280 0.000 1.076 76 I HN -0.329 7.612 8.210 -0.448 0.000 0.415 77 G N -4.449 104.002 108.800 -0.582 0.000 2.250 77 G HA2 -0.115 3.392 3.960 -0.754 0.000 0.252 77 G HA3 -0.115 3.618 3.960 -0.378 0.000 0.252 77 G C -1.483 173.237 174.900 -0.300 0.000 1.325 77 G CA -0.977 43.813 45.100 -0.516 0.000 1.091 77 G HN -0.964 6.961 8.290 -0.609 0.000 0.476 78 G N -1.160 107.525 108.800 -0.190 0.000 2.666 78 G HA2 0.268 4.384 3.960 -0.060 0.000 0.207 78 G HA3 0.268 4.184 3.960 -0.073 0.000 0.207 78 G C 0.348 175.247 174.900 -0.003 0.000 1.481 78 G CA -0.584 44.468 45.100 -0.080 0.000 1.071 78 G HN -0.571 7.786 8.290 -0.196 -0.185 0.572 79 F N 0.363 120.260 119.950 -0.087 0.000 2.060 79 F HA -0.297 4.223 4.527 -0.013 0.000 0.295 79 F C 1.358 177.148 175.800 -0.016 0.000 1.120 79 F CA 2.715 60.706 58.000 -0.014 0.000 1.205 79 F CB 0.272 39.337 39.000 0.108 0.000 0.986 79 F HN 0.226 8.608 8.300 0.137 0.000 0.470 80 D N -2.121 118.229 120.400 -0.083 0.000 2.123 80 D HA -0.314 4.151 4.640 -0.291 0.000 0.196 80 D C 2.164 178.358 176.300 -0.178 0.000 0.992 80 D CA 4.282 58.180 54.000 -0.169 0.000 0.833 80 D CB -0.584 40.190 40.800 -0.043 0.000 0.954 80 D HN 0.054 8.484 8.370 0.100 0.000 0.455 81 Q N -1.804 117.911 119.800 -0.141 0.000 2.096 81 Q HA -0.254 4.017 4.340 -0.114 0.000 0.204 81 Q C 2.329 178.244 176.000 -0.142 0.000 0.982 81 Q CA 2.745 58.465 55.803 -0.137 0.000 0.850 81 Q CB -0.532 28.107 28.738 -0.164 0.000 0.901 81 Q HN 0.249 8.448 8.270 -0.118 0.000 0.422 82 L N -0.039 121.068 121.223 -0.192 0.000 2.017 82 L HA -0.383 3.815 4.340 -0.237 0.000 0.208 82 L C 1.446 178.204 176.870 -0.187 0.000 1.073 82 L CA 3.199 57.895 54.840 -0.240 0.000 0.745 82 L CB -0.100 41.795 42.059 -0.274 0.000 0.894 82 L HN -0.386 7.649 8.230 -0.192 0.080 0.432 83 R N -1.665 118.697 120.500 -0.229 0.000 2.139 83 R HA -0.492 3.852 4.340 0.006 0.000 0.243 83 R C 1.905 178.183 176.300 -0.036 0.000 1.145 83 R CA 3.979 59.998 56.100 -0.135 0.000 0.976 83 R CB -0.258 29.866 30.300 -0.293 0.000 0.866 83 R HN -0.135 7.913 8.270 -0.370 0.000 0.449 84 E N -2.995 117.165 120.200 -0.068 0.000 2.152 84 E HA -0.262 4.068 4.350 -0.034 0.000 0.192 84 E C 1.763 178.349 176.600 -0.022 0.000 0.983 84 E CA 2.608 58.983 56.400 -0.042 0.000 0.818 84 E CB -0.433 29.230 29.700 -0.061 0.000 0.758 84 E HN -0.542 7.609 8.360 -0.110 0.142 0.467 85 Y N -0.885 119.307 120.300 -0.180 0.000 2.293 85 Y HA -0.311 4.150 4.550 -0.147 0.000 0.291 85 Y C 0.793 176.574 175.900 -0.197 0.000 1.137 85 Y CA 2.899 60.864 58.100 -0.225 0.000 1.202 85 Y CB 0.297 38.552 38.460 -0.341 0.000 0.990 85 Y HN -0.369 7.790 8.280 0.012 0.128 0.537 86 F N -2.953 117.101 119.950 0.174 0.000 2.204 86 F HA -0.034 4.601 4.527 0.181 0.000 0.276 86 F C -0.040 175.770 175.800 0.016 0.000 1.085 86 F CA 1.707 59.766 58.000 0.098 0.000 1.160 86 F CB 0.556 39.557 39.000 0.002 0.000 1.091 86 F HN -0.242 7.986 8.300 0.082 0.121 0.522 87 K N 0.000 120.519 120.400 0.198 0.000 2.780 87 K HA 0.000 4.367 4.320 0.047 -0.018 0.191 87 K CA 0.000 56.335 56.287 0.081 0.000 0.838 87 K CB 0.000 32.523 32.500 0.038 0.000 1.064 87 K HN 0.000 8.289 8.250 0.216 0.091 0.543