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 1i17_16_A DATA FIRST_RESID 1 DATA SEQUENCE RVAENRPGAF IKQGRKLDID FGAEGNRYYA ANYWQFPDGI YYEGcSEANV DATA SEQUENCE TKEMLVTScV NATQAANQAE FSREKQDSKL HQRVLWRLIK EIcSAKHcDF DATA SEQUENCE WLERGAA 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 R HA 0.000 4.343 4.340 0.004 0.000 0.208 1 R C 0.000 176.303 176.300 0.006 0.000 0.893 1 R CA 0.000 56.103 56.100 0.005 0.000 0.921 1 R CB 0.000 30.302 30.300 0.003 0.000 0.687 2 V N 4.506 124.423 119.914 0.005 0.000 2.485 2 V HA 0.023 4.149 4.120 0.010 0.000 0.287 2 V C 0.325 176.419 176.094 -0.000 0.000 1.022 2 V CA 0.212 62.515 62.300 0.005 0.000 1.067 2 V CB 0.138 31.962 31.823 0.002 0.000 0.967 2 V HN 0.193 8.385 8.190 0.003 0.000 0.479 3 A N 7.749 130.570 122.820 0.000 0.000 2.366 3 A HA 0.098 4.414 4.320 -0.006 0.000 0.249 3 A C -0.663 176.914 177.584 -0.012 0.000 1.084 3 A CA -0.572 51.461 52.037 -0.006 0.000 0.794 3 A CB 0.806 19.800 19.000 -0.010 0.000 1.034 3 A HN -0.163 7.991 8.150 0.007 0.000 0.491 4 E N 0.349 120.541 120.200 -0.013 0.000 2.376 4 E HA -0.196 4.138 4.350 -0.026 0.000 0.266 4 E C -0.255 176.332 176.600 -0.021 0.000 1.009 4 E CA -0.276 56.114 56.400 -0.017 0.000 0.902 4 E CB 0.380 30.077 29.700 -0.006 0.000 0.972 4 E HN 0.126 8.481 8.360 -0.009 0.000 0.439 5 N N 5.877 124.541 118.700 -0.060 0.000 3.193 5 N HA -0.112 4.599 4.740 -0.049 0.000 0.312 5 N C -0.404 175.086 175.510 -0.034 0.000 1.261 5 N CA -0.198 52.783 53.050 -0.114 0.000 1.208 5 N CB -0.706 37.607 38.487 -0.289 0.000 1.471 5 N HN 0.304 8.640 8.380 -0.074 0.000 0.548 6 R N 1.772 122.328 120.500 0.093 0.000 2.582 6 R HA 0.252 4.709 4.340 0.195 0.000 0.271 6 R C -1.824 174.690 176.300 0.355 0.000 1.078 6 R CA -2.153 54.061 56.100 0.189 0.000 1.127 6 R CB -0.937 29.428 30.300 0.109 0.000 1.038 6 R HN -0.289 7.940 8.270 0.057 0.074 0.500 7 P HA -0.453 4.162 4.420 0.105 -0.131 0.258 7 P C -0.586 176.875 177.300 0.267 0.000 1.172 7 P CA 1.009 64.260 63.100 0.253 0.000 0.762 7 P CB -0.678 31.128 31.700 0.176 0.000 0.764 8 G N 3.027 111.980 108.800 0.255 0.000 2.253 8 G HA2 -0.336 3.683 3.960 0.099 0.000 0.209 8 G HA3 -0.336 3.790 3.960 0.084 -0.116 0.209 8 G C -0.486 174.459 174.900 0.075 0.000 0.997 8 G CA -0.197 44.981 45.100 0.131 0.000 0.640 8 G HN 0.807 9.143 8.290 0.255 0.107 0.496 9 A N 2.398 125.305 122.820 0.144 0.000 2.520 9 A HA 0.009 4.241 4.320 -0.147 0.000 0.245 9 A C -0.820 176.861 177.584 0.160 0.000 1.072 9 A CA -0.345 51.727 52.037 0.058 0.000 0.761 9 A CB 0.458 19.537 19.000 0.131 0.000 1.004 9 A HN -0.257 8.054 8.150 0.269 0.000 0.499 10 F N 1.666 121.670 119.950 0.090 0.000 2.545 10 F HA -0.104 4.475 4.527 0.086 0.000 0.348 10 F C 0.774 176.626 175.800 0.086 0.000 1.163 10 F CA 0.931 58.973 58.000 0.070 0.000 1.331 10 F CB 0.178 39.180 39.000 0.003 0.000 1.138 10 F HN -0.568 7.763 8.300 -0.234 -0.171 0.602 11 I N 3.365 124.111 120.570 0.292 0.000 2.410 11 I HA 0.168 4.439 4.170 0.169 0.000 0.286 11 I C -1.727 174.475 176.117 0.141 0.000 1.009 11 I CA -0.592 60.821 61.300 0.188 0.000 1.111 11 I CB 1.874 39.978 38.000 0.172 0.000 1.262 11 I HN 0.629 8.943 8.210 0.294 0.073 0.443 12 K N 7.652 128.122 120.400 0.117 0.000 2.507 12 K HA 0.475 5.002 4.320 0.095 -0.150 0.253 12 K C -0.765 175.892 176.600 0.095 0.000 0.969 12 K CA -0.554 55.789 56.287 0.095 0.000 0.908 12 K CB 0.767 33.310 32.500 0.072 0.000 1.127 12 K HN 0.522 8.844 8.250 0.120 0.000 0.437 13 Q N 3.077 122.939 119.800 0.104 0.000 2.164 13 Q HA 0.218 4.607 4.340 0.082 0.000 0.226 13 Q C 0.778 176.846 176.000 0.112 0.000 0.813 13 Q CA -0.955 54.905 55.803 0.096 0.000 0.978 13 Q CB 0.840 29.630 28.738 0.088 0.000 1.149 13 Q HN 0.871 9.650 8.270 0.113 -0.440 0.489 14 G N 0.754 109.642 108.800 0.146 0.000 2.246 14 G HA2 -0.330 3.773 3.960 0.238 0.000 0.273 14 G HA3 -0.330 3.733 3.960 0.171 0.000 0.273 14 G C -0.842 174.199 174.900 0.235 0.000 1.055 14 G CA 0.275 45.496 45.100 0.201 0.000 0.851 14 G HN 0.102 8.478 8.290 0.144 0.000 0.500 15 R N 0.355 120.975 120.500 0.200 0.000 2.369 15 R HA 0.099 4.500 4.340 0.102 0.000 0.310 15 R C -1.036 175.345 176.300 0.135 0.000 1.141 15 R CA -1.211 54.971 56.100 0.136 0.000 1.116 15 R CB 0.423 30.785 30.300 0.103 0.000 1.135 15 R HN -0.472 8.061 8.270 0.192 -0.147 0.529 16 K N 6.841 127.242 120.400 0.001 0.000 2.436 16 K HA -0.231 4.048 4.320 -0.067 0.000 0.282 16 K C -0.143 176.452 176.600 -0.008 0.000 1.044 16 K CA 0.832 57.007 56.287 -0.186 0.000 1.028 16 K CB 0.088 32.128 32.500 -0.768 0.000 0.919 16 K HN 0.121 8.359 8.250 -0.019 0.000 0.474 17 L N 3.803 125.106 121.223 0.134 0.000 2.303 17 L HA 0.457 4.796 4.340 -0.002 0.000 0.256 17 L C -1.159 175.692 176.870 -0.030 0.000 1.034 17 L CA -1.779 53.079 54.840 0.030 0.000 0.832 17 L CB 1.771 43.835 42.059 0.007 0.000 1.403 17 L HN -0.220 8.237 8.230 0.378 0.000 0.419 18 D N 0.436 120.782 120.400 -0.090 0.000 2.412 18 D HA 0.327 4.909 4.640 -0.097 0.000 0.224 18 D C -1.136 175.018 176.300 -0.244 0.000 1.093 18 D CA 0.165 54.089 54.000 -0.127 0.000 0.850 18 D CB 0.088 40.840 40.800 -0.081 0.000 1.046 18 D HN 0.150 8.475 8.370 -0.075 0.000 0.507 19 I N 3.481 123.806 120.570 -0.407 0.000 2.569 19 I HA 0.107 4.000 4.170 -0.462 0.000 0.290 19 I C -1.594 174.126 176.117 -0.661 0.000 1.088 19 I CA -0.728 60.173 61.300 -0.665 0.000 1.047 19 I CB 3.004 40.319 38.000 -1.141 0.000 1.237 19 I HN -0.109 7.888 8.210 -0.355 0.000 0.421 20 D N 7.059 127.202 120.400 -0.429 0.000 2.483 20 D HA 0.124 4.840 4.640 -0.120 -0.148 0.220 20 D C 0.782 176.945 176.300 -0.227 0.000 1.173 20 D CA -0.808 53.055 54.000 -0.229 0.000 0.964 20 D CB -0.796 39.936 40.800 -0.114 0.000 1.046 20 D HN 0.165 8.315 8.370 -0.366 0.000 0.517 21 F N 4.587 124.512 119.950 -0.042 0.000 2.134 21 F HA -0.347 4.174 4.527 -0.010 0.000 0.299 21 F C 0.385 176.195 175.800 0.017 0.000 1.097 21 F CA 2.247 60.241 58.000 -0.009 0.000 1.264 21 F CB 0.422 39.426 39.000 0.007 0.000 1.001 21 F HN -0.063 8.397 8.300 -0.054 -0.192 0.479 22 G N -5.583 103.346 108.800 0.215 0.000 2.335 22 G HA2 -0.198 3.820 3.960 0.095 0.000 0.592 22 G HA3 -0.198 3.839 3.960 0.128 0.000 0.592 22 G C -1.452 173.533 174.900 0.142 0.000 1.442 22 G CA -1.014 44.170 45.100 0.139 0.000 0.976 22 G HN -0.815 7.916 8.290 0.243 -0.295 0.652 23 A N 0.989 123.869 122.820 0.099 0.000 1.881 23 A HA -0.395 3.979 4.320 0.091 0.000 0.219 23 A C 1.782 179.428 177.584 0.103 0.000 1.215 23 A CA 3.519 55.611 52.037 0.090 0.000 0.648 23 A CB -0.263 18.776 19.000 0.065 0.000 0.832 23 A HN 0.484 8.682 8.150 0.080 0.000 0.455 24 E N -2.290 117.966 120.200 0.095 0.000 2.051 24 E HA -0.286 4.121 4.350 0.096 0.000 0.192 24 E C 2.647 179.325 176.600 0.129 0.000 0.991 24 E CA 2.876 59.334 56.400 0.096 0.000 0.799 24 E CB -0.468 29.270 29.700 0.064 0.000 0.748 24 E HN 0.485 8.895 8.360 0.084 0.000 0.449 25 G N -0.586 108.289 108.800 0.126 0.000 2.408 25 G HA2 -0.289 3.724 3.960 0.088 0.000 0.217 25 G HA3 -0.289 3.726 3.960 0.091 0.000 0.217 25 G C 1.509 176.477 174.900 0.114 0.000 1.150 25 G CA 1.789 46.947 45.100 0.098 0.000 0.776 25 G HN -0.316 8.049 8.290 0.125 0.000 0.542 26 N N 2.646 121.493 118.700 0.245 0.000 2.043 26 N HA -0.285 4.733 4.740 0.463 0.000 0.193 26 N C 2.433 178.068 175.510 0.208 0.000 1.037 26 N CA 2.995 56.222 53.050 0.295 0.000 0.851 26 N CB -0.527 38.095 38.487 0.224 0.000 1.027 26 N HN 0.366 8.886 8.380 0.233 0.000 0.422 27 R N 0.211 120.806 120.500 0.159 0.000 2.083 27 R HA -0.357 4.044 4.340 0.101 0.000 0.237 27 R C 2.399 178.768 176.300 0.114 0.000 1.137 27 R CA 3.453 59.627 56.100 0.123 0.000 0.951 27 R CB -0.064 30.303 30.300 0.111 0.000 0.851 27 R HN -0.594 7.770 8.270 0.156 0.000 0.434 28 Y N 0.717 121.036 120.300 0.032 0.000 2.097 28 Y HA -0.479 4.076 4.550 0.007 0.000 0.282 28 Y C 1.744 177.645 175.900 0.001 0.000 1.152 28 Y CA 3.570 61.675 58.100 0.009 0.000 1.136 28 Y CB -0.022 38.437 38.460 -0.002 0.000 0.975 28 Y HN -0.186 8.250 8.280 0.260 0.000 0.498 29 Y N 0.036 120.223 120.300 -0.188 0.000 2.097 29 Y HA -0.613 3.633 4.550 -0.506 0.000 0.282 29 Y C 1.371 177.198 175.900 -0.121 0.000 1.152 29 Y CA 3.615 61.497 58.100 -0.363 0.000 1.136 29 Y CB -0.088 38.046 38.460 -0.545 0.000 0.975 29 Y HN 0.273 8.638 8.280 0.142 0.000 0.498 30 A N -2.731 120.079 122.820 -0.017 0.000 1.986 30 A HA -0.500 3.786 4.320 -0.057 0.000 0.220 30 A C 1.500 179.107 177.584 0.038 0.000 1.171 30 A CA 2.922 54.958 52.037 -0.002 0.000 0.640 30 A CB -0.779 18.263 19.000 0.069 0.000 0.811 30 A HN 0.242 8.479 8.150 0.145 0.000 0.451 31 A N -4.808 117.987 122.820 -0.042 0.000 2.030 31 A HA -0.071 4.274 4.320 0.042 0.000 0.215 31 A C 0.696 178.220 177.584 -0.099 0.000 1.164 31 A CA 2.075 54.088 52.037 -0.040 0.000 0.697 31 A CB 0.427 19.383 19.000 -0.074 0.000 0.827 31 A HN -0.491 7.581 8.150 -0.096 0.020 0.457 32 N N -3.314 115.191 118.700 -0.324 0.000 2.197 32 N HA 0.279 4.850 4.740 -0.282 0.000 0.228 32 N C 1.615 176.737 175.510 -0.646 0.000 1.212 32 N CA -0.199 52.533 53.050 -0.530 0.000 0.883 32 N CB 1.461 39.425 38.487 -0.872 0.000 1.107 32 N HN -0.263 7.775 8.380 -0.405 0.099 0.519 33 Y N 0.009 119.953 120.300 -0.593 0.000 2.228 33 Y HA -0.500 3.444 4.550 -1.010 0.000 0.285 33 Y C 1.701 177.498 175.900 -0.172 0.000 1.178 33 Y CA 3.050 60.720 58.100 -0.716 0.000 1.202 33 Y CB -1.194 36.633 38.460 -1.055 0.000 0.974 33 Y HN 0.046 8.123 8.280 -0.337 0.000 0.527 34 W N -3.140 117.792 121.300 -0.613 0.000 2.313 34 W HA -0.385 4.142 4.660 -0.222 0.000 0.293 34 W C 0.243 176.688 176.519 -0.122 0.000 1.216 34 W CA 1.046 58.177 57.345 -0.355 0.000 1.223 34 W CB -1.509 27.659 29.460 -0.487 0.000 1.138 34 W HN -0.358 7.218 8.180 -0.961 0.027 0.535 35 Q N -2.366 116.888 119.800 -0.911 0.000 2.119 35 Q HA -0.175 3.765 4.340 -0.667 0.000 0.201 35 Q C 0.665 176.439 176.000 -0.377 0.000 0.972 35 Q CA 1.835 57.154 55.803 -0.806 0.000 0.847 35 Q CB 0.515 28.558 28.738 -1.159 0.000 0.903 35 Q HN -0.665 6.703 8.270 -1.460 0.026 0.433 36 F N -0.836 118.944 119.950 -0.284 0.000 2.450 36 F HA -0.034 4.347 4.527 -0.243 0.000 0.339 36 F C -1.906 173.776 175.800 -0.198 0.000 1.146 36 F CA -1.478 56.419 58.000 -0.172 0.000 1.267 36 F CB -0.474 38.569 39.000 0.072 0.000 1.178 36 F HN -0.779 7.571 8.300 0.255 0.103 0.585 37 P HA -0.010 4.457 4.420 -0.083 -0.097 0.276 37 P C -1.121 176.230 177.300 0.084 0.000 1.264 37 P CA -0.450 62.577 63.100 -0.121 0.000 0.769 37 P CB 0.252 31.746 31.700 -0.344 0.000 0.840 38 D N 3.069 123.542 120.400 0.120 0.000 2.213 38 D HA -0.133 4.593 4.640 0.142 0.000 0.205 38 D C 0.228 176.592 176.300 0.107 0.000 0.961 38 D CA 1.139 55.218 54.000 0.132 0.000 0.853 38 D CB 0.667 41.552 40.800 0.143 0.000 0.967 38 D HN -0.229 8.205 8.370 0.107 0.000 0.496 39 G N -2.098 106.774 108.800 0.120 0.000 2.600 39 G HA2 0.361 4.387 3.960 0.110 0.000 0.303 39 G HA3 0.361 4.397 3.960 0.127 0.000 0.303 39 G C -2.687 172.323 174.900 0.184 0.000 1.253 39 G CA -1.363 43.816 45.100 0.131 0.000 0.974 39 G HN -0.291 8.074 8.290 0.125 0.000 0.483 40 I N -0.770 119.917 120.570 0.194 0.000 2.534 40 I HA 0.223 4.709 4.170 0.305 -0.133 0.288 40 I C -1.713 174.542 176.117 0.229 0.000 1.077 40 I CA -0.532 60.916 61.300 0.247 0.000 1.051 40 I CB 3.906 42.050 38.000 0.240 0.000 1.234 40 I HN 0.031 8.335 8.210 0.157 0.000 0.425 41 Y N 10.156 130.553 120.300 0.162 0.000 2.674 41 Y HA -0.062 4.554 4.550 0.110 0.000 0.354 41 Y C -2.790 173.237 175.900 0.211 0.000 1.089 41 Y CA -0.096 58.087 58.100 0.138 0.000 1.444 41 Y CB -0.111 38.408 38.460 0.098 0.000 1.187 41 Y HN 0.585 9.087 8.280 0.369 0.000 0.523 42 Y N 8.389 128.376 120.300 -0.522 0.000 2.480 42 Y HA 0.106 4.316 4.550 -0.565 0.000 0.329 42 Y C -2.384 173.306 175.900 -0.350 0.000 1.127 42 Y CA -0.584 57.258 58.100 -0.430 0.000 1.037 42 Y CB 3.303 41.676 38.460 -0.144 0.000 1.320 42 Y HN -0.302 7.810 8.280 -0.280 0.000 0.446 43 E N 6.783 126.329 120.200 -1.090 0.000 3.108 43 E HA 0.302 4.366 4.350 -0.476 0.000 0.228 43 E C -0.972 175.175 176.600 -0.756 0.000 1.176 43 E CA -0.595 55.388 56.400 -0.695 0.000 0.881 43 E CB 0.200 29.647 29.700 -0.421 0.000 1.354 43 E HN 0.492 8.044 8.360 -1.347 0.000 0.400 44 G N 0.372 108.714 108.800 -0.764 0.000 2.421 44 G HA2 -0.192 3.580 3.960 -0.314 0.000 0.217 44 G HA3 -0.192 3.820 3.960 0.087 0.000 0.217 44 G C -0.231 174.656 174.900 -0.021 0.000 1.143 44 G CA 0.469 45.408 45.100 -0.269 0.000 0.784 44 G HN 0.338 8.195 8.290 -0.722 0.000 0.541 45 c N -1.273 117.304 118.600 -0.040 0.000 2.592 45 c HA 0.034 4.789 4.570 0.307 0.000 0.408 45 c C 0.225 174.444 174.090 0.216 0.000 1.436 45 c CA 0.644 57.041 56.329 0.114 0.000 1.595 45 c CB -2.056 40.354 42.510 -0.166 0.000 2.487 45 c HN 0.050 8.191 8.230 -0.147 0.000 0.610 46 S N 3.379 119.259 115.700 0.300 0.000 3.624 46 S HA 0.038 4.542 4.470 0.057 0.000 0.244 46 S C -1.420 173.016 174.600 -0.273 0.000 1.115 46 S CA 0.337 58.564 58.200 0.045 0.000 0.820 46 S CB 1.036 64.240 63.200 0.007 0.000 0.964 46 S HN 0.466 9.063 8.310 0.478 0.000 0.508 47 E N -0.025 119.864 120.200 -0.519 0.000 2.408 47 E HA 0.297 3.974 4.350 -1.122 0.000 0.275 47 E C -0.907 175.178 176.600 -0.858 0.000 0.935 47 E CA -1.093 54.818 56.400 -0.816 0.000 0.775 47 E CB 2.618 32.119 29.700 -0.333 0.000 1.277 47 E HN -0.623 7.612 8.360 -0.207 0.000 0.455 48 A N 1.057 123.456 122.820 -0.702 0.000 2.076 48 A HA -0.303 4.196 4.320 0.298 0.000 0.220 48 A C 1.121 178.780 177.584 0.125 0.000 1.160 48 A CA 2.858 54.856 52.037 -0.066 0.000 0.653 48 A CB -0.241 18.776 19.000 0.028 0.000 0.801 48 A HN 0.535 8.265 8.150 -0.700 0.000 0.455 49 N N -2.819 115.894 118.700 0.022 0.000 2.205 49 N HA -0.256 4.520 4.740 0.059 0.000 0.186 49 N C 0.490 176.076 175.510 0.127 0.000 1.015 49 N CA 1.975 55.060 53.050 0.058 0.000 0.862 49 N CB -0.220 38.276 38.487 0.014 0.000 0.986 49 N HN -0.008 8.278 8.380 -0.078 0.047 0.429 50 V N 1.144 121.181 119.914 0.205 0.000 2.409 50 V HA -0.137 4.114 4.120 0.220 0.000 0.270 50 V C -0.389 175.979 176.094 0.455 0.000 1.019 50 V CA 1.080 63.573 62.300 0.321 0.000 1.066 50 V CB -1.422 30.639 31.823 0.396 0.000 1.021 50 V HN -0.196 7.956 8.190 0.160 0.134 0.476 51 T N 6.347 121.024 114.554 0.205 0.000 2.788 51 T HA 0.158 4.388 4.350 -0.200 0.000 0.280 51 T C 1.017 175.648 174.700 -0.115 0.000 0.984 51 T CA -0.995 61.075 62.100 -0.050 0.000 0.972 51 T CB 1.792 70.593 68.868 -0.112 0.000 1.039 51 T HN -0.341 7.986 8.240 0.146 0.000 0.530 52 K N 1.464 121.465 120.400 -0.665 0.000 2.026 52 K HA -0.442 3.744 4.320 -0.223 0.000 0.208 52 K C 1.778 178.322 176.600 -0.094 0.000 1.048 52 K CA 4.383 60.370 56.287 -0.500 0.000 0.929 52 K CB -0.490 31.570 32.500 -0.734 0.000 0.713 52 K HN 0.452 8.167 8.250 -0.891 0.000 0.439 53 E N -1.720 118.412 120.200 -0.113 0.000 2.070 53 E HA -0.401 3.933 4.350 -0.028 0.000 0.197 53 E C 2.506 179.116 176.600 0.016 0.000 1.004 53 E CA 3.251 59.628 56.400 -0.039 0.000 0.805 53 E CB -0.400 29.268 29.700 -0.053 0.000 0.744 53 E HN 0.145 8.390 8.360 -0.192 0.000 0.451 54 M N -0.749 118.875 119.600 0.040 0.000 2.065 54 M HA -0.436 4.081 4.480 0.063 0.000 0.259 54 M C 2.482 178.869 176.300 0.144 0.000 1.071 54 M CA 4.349 59.703 55.300 0.090 0.000 1.109 54 M CB 0.054 32.723 32.600 0.115 0.000 1.313 54 M HN -0.302 7.996 8.290 0.014 0.000 0.408 55 L N -0.182 121.180 121.223 0.231 0.000 1.989 55 L HA -0.346 4.194 4.340 0.333 0.000 0.211 55 L C 1.894 178.891 176.870 0.212 0.000 1.071 55 L CA 3.367 58.394 54.840 0.312 0.000 0.749 55 L CB -0.018 42.329 42.059 0.480 0.000 0.890 55 L HN 0.041 8.419 8.230 0.248 0.000 0.431 56 V N -1.630 118.380 119.914 0.160 0.000 2.287 56 V HA -0.568 3.611 4.120 0.099 0.000 0.248 56 V C 2.054 178.166 176.094 0.029 0.000 1.053 56 V CA 5.168 67.523 62.300 0.092 0.000 1.027 56 V CB -0.504 31.366 31.823 0.079 0.000 0.646 56 V HN 0.484 8.776 8.190 0.169 0.000 0.447 57 T N 2.272 116.839 114.554 0.023 0.000 2.652 57 T HA -0.429 3.907 4.350 -0.024 0.000 0.267 57 T C 2.253 176.930 174.700 -0.037 0.000 1.039 57 T CA 5.269 67.363 62.100 -0.010 0.000 1.153 57 T CB -0.608 68.257 68.868 -0.004 0.000 0.863 57 T HN -0.392 7.873 8.240 0.042 0.000 0.428 58 S N 2.614 118.308 115.700 -0.010 0.000 2.368 58 S HA -0.274 4.183 4.470 -0.022 0.000 0.225 58 S C 1.979 176.391 174.600 -0.313 0.000 1.030 58 S CA 4.332 62.512 58.200 -0.034 0.000 0.999 58 S CB -0.348 62.933 63.200 0.135 0.000 0.844 58 S HN 0.004 8.341 8.310 0.045 0.000 0.459 59 c N 2.520 120.810 118.600 -0.516 0.000 2.413 59 c HA -0.273 3.025 4.570 -2.120 0.000 0.277 59 c C 2.086 175.946 174.090 -0.384 0.000 1.228 59 c CA 3.911 59.685 56.329 -0.925 0.000 1.731 59 c CB -1.789 40.457 42.510 -0.440 0.000 2.042 59 c HN 0.449 8.448 8.230 -0.209 0.106 0.468 60 V N 0.854 120.689 119.914 -0.132 0.000 2.332 60 V HA -0.545 3.670 4.120 0.158 0.000 0.248 60 V C 2.315 178.402 176.094 -0.012 0.000 1.055 60 V CA 4.607 66.923 62.300 0.026 0.000 1.038 60 V CB -0.970 30.874 31.823 0.035 0.000 0.651 60 V HN 0.143 8.266 8.190 -0.112 0.000 0.450 61 N N -0.140 118.509 118.700 -0.085 0.000 2.084 61 N HA -0.349 4.351 4.740 -0.067 0.000 0.190 61 N C 2.034 177.519 175.510 -0.042 0.000 1.030 61 N CA 3.826 56.836 53.050 -0.067 0.000 0.849 61 N CB -0.021 38.430 38.487 -0.059 0.000 1.012 61 N HN -0.096 8.219 8.380 -0.109 0.000 0.423 62 A N 0.464 123.219 122.820 -0.108 0.000 1.877 62 A HA -0.314 4.019 4.320 0.022 0.000 0.216 62 A C 1.887 179.476 177.584 0.010 0.000 1.186 62 A CA 3.292 55.297 52.037 -0.054 0.000 0.620 62 A CB -0.594 18.313 19.000 -0.156 0.000 0.822 62 A HN 0.401 8.307 8.150 -0.228 0.107 0.443 63 T N 2.016 116.579 114.554 0.016 0.000 2.652 63 T HA -0.501 4.104 4.350 0.071 -0.212 0.267 63 T C 2.453 177.326 174.700 0.288 0.000 1.039 63 T CA 4.572 66.760 62.100 0.146 0.000 1.153 63 T CB -0.146 68.875 68.868 0.255 0.000 0.863 63 T HN 0.128 8.320 8.240 -0.079 0.000 0.428 64 Q N 0.976 120.948 119.800 0.286 0.000 2.014 64 Q HA -0.475 4.124 4.340 0.431 0.000 0.207 64 Q C 2.160 178.289 176.000 0.216 0.000 0.993 64 Q CA 3.144 59.108 55.803 0.268 0.000 0.850 64 Q CB -0.172 28.591 28.738 0.042 0.000 0.916 64 Q HN -0.429 7.961 8.270 0.200 0.000 0.417 65 A N -2.286 120.598 122.820 0.107 0.000 1.908 65 A HA -0.254 4.108 4.320 0.070 0.000 0.218 65 A C 2.413 180.031 177.584 0.056 0.000 1.181 65 A CA 2.554 54.634 52.037 0.072 0.000 0.627 65 A CB -0.666 18.364 19.000 0.050 0.000 0.818 65 A HN -0.331 7.865 8.150 0.077 0.000 0.445 66 A N -2.898 119.943 122.820 0.035 0.000 1.969 66 A HA -0.137 4.181 4.320 -0.004 0.000 0.218 66 A C 0.938 178.455 177.584 -0.111 0.000 1.169 66 A CA 2.116 54.136 52.037 -0.028 0.000 0.635 66 A CB 0.157 19.134 19.000 -0.039 0.000 0.810 66 A HN 0.064 8.244 8.150 0.051 0.000 0.445 67 N N -2.491 116.130 118.700 -0.131 0.000 2.541 67 N HA 0.318 4.987 4.740 -0.288 -0.101 0.297 67 N C -0.330 175.151 175.510 -0.047 0.000 1.503 67 N CA -0.713 52.156 53.050 -0.302 0.000 0.919 67 N CB 0.295 38.193 38.487 -0.982 0.000 1.305 67 N HN -0.563 7.816 8.380 -0.000 0.000 0.501 68 Q N 0.751 120.603 119.800 0.087 0.000 2.030 68 Q HA -0.445 4.088 4.340 0.322 0.000 0.204 68 Q C 1.551 177.627 176.000 0.127 0.000 0.986 68 Q CA 4.283 60.190 55.803 0.173 0.000 0.843 68 Q CB -0.122 28.678 28.738 0.103 0.000 0.904 68 Q HN -0.319 7.910 8.270 0.042 0.066 0.420 69 A N -1.284 121.561 122.820 0.041 0.000 1.883 69 A HA -0.299 4.047 4.320 0.043 0.000 0.217 69 A C 2.130 179.716 177.584 0.003 0.000 1.186 69 A CA 3.293 55.344 52.037 0.024 0.000 0.624 69 A CB -1.359 17.642 19.000 0.002 0.000 0.822 69 A HN 0.328 8.488 8.150 0.017 0.000 0.444 70 E N -0.876 119.281 120.200 -0.072 0.000 2.038 70 E HA -0.340 3.957 4.350 -0.088 0.000 0.195 70 E C 2.291 178.808 176.600 -0.137 0.000 1.000 70 E CA 3.338 59.651 56.400 -0.146 0.000 0.803 70 E CB -0.673 28.894 29.700 -0.222 0.000 0.750 70 E HN 0.175 8.475 8.360 -0.100 0.000 0.448 71 F N -1.310 118.681 119.950 0.067 0.000 2.069 71 F HA -0.302 4.235 4.527 0.017 0.000 0.298 71 F C 2.163 177.998 175.800 0.059 0.000 1.113 71 F CA 3.038 61.083 58.000 0.075 0.000 1.214 71 F CB -0.541 38.574 39.000 0.191 0.000 0.978 71 F HN -0.583 7.567 8.300 -0.250 0.000 0.474 72 S N -0.686 115.160 115.700 0.244 0.000 2.359 72 S HA -0.492 4.067 4.470 0.148 0.000 0.222 72 S C 2.383 177.038 174.600 0.092 0.000 1.038 72 S CA 3.397 61.683 58.200 0.144 0.000 1.051 72 S CB -0.081 63.184 63.200 0.108 0.000 0.944 72 S HN 0.130 8.598 8.310 0.264 0.000 0.433 73 R N -0.965 119.572 120.500 0.062 0.000 2.083 73 R HA -0.355 4.007 4.340 0.037 0.000 0.237 73 R C 2.980 179.302 176.300 0.036 0.000 1.137 73 R CA 2.989 59.112 56.100 0.038 0.000 0.951 73 R CB -0.075 30.237 30.300 0.021 0.000 0.851 73 R HN -0.199 8.107 8.270 0.060 0.000 0.434 74 E N -0.327 119.891 120.200 0.030 0.000 2.023 74 E HA -0.241 4.122 4.350 0.021 0.000 0.196 74 E C 1.561 178.187 176.600 0.044 0.000 1.003 74 E CA 2.549 58.962 56.400 0.021 0.000 0.809 74 E CB -0.324 29.355 29.700 -0.036 0.000 0.755 74 E HN -0.599 7.777 8.360 0.026 0.000 0.449 75 K N -2.164 118.280 120.400 0.073 0.000 2.360 75 K HA -0.264 4.098 4.320 0.069 0.000 0.201 75 K C 1.663 178.296 176.600 0.054 0.000 1.046 75 K CA 2.041 58.375 56.287 0.078 0.000 0.940 75 K CB -0.283 32.288 32.500 0.119 0.000 0.748 75 K HN -0.240 8.070 8.250 0.100 0.000 0.465 76 Q N -3.179 116.649 119.800 0.047 0.000 2.135 76 Q HA -0.176 4.183 4.340 0.033 0.000 0.204 76 Q C 0.747 176.764 176.000 0.029 0.000 0.981 76 Q CA 2.277 58.101 55.803 0.035 0.000 0.856 76 Q CB -0.057 28.700 28.738 0.032 0.000 0.902 76 Q HN -0.443 7.809 8.270 0.052 0.048 0.425 77 D N -2.950 117.468 120.400 0.031 0.000 2.526 77 D HA 0.103 4.756 4.640 0.022 0.000 0.293 77 D C 0.183 176.498 176.300 0.025 0.000 1.081 77 D CA 0.282 54.297 54.000 0.026 0.000 0.924 77 D CB 1.930 42.746 40.800 0.027 0.000 1.498 77 D HN -0.565 7.803 8.370 0.035 0.023 0.497 78 S N 0.499 116.218 115.700 0.032 0.000 2.572 78 S HA -0.063 4.421 4.470 0.023 0.000 0.279 78 S C -0.065 174.544 174.600 0.014 0.000 1.341 78 S CA 0.826 59.043 58.200 0.029 0.000 1.043 78 S CB 0.449 63.682 63.200 0.054 0.000 0.887 78 S HN -0.153 8.179 8.310 0.037 0.000 0.516 79 K N 7.199 127.590 120.400 -0.016 0.000 2.506 79 K HA -0.011 4.308 4.320 -0.001 0.000 0.237 79 K C 1.149 177.711 176.600 -0.062 0.000 1.276 79 K CA 1.358 57.630 56.287 -0.026 0.000 0.753 79 K CB 0.247 32.731 32.500 -0.026 0.000 1.627 79 K HN 0.408 8.637 8.250 -0.035 0.000 0.397 80 L N 0.462 121.592 121.223 -0.154 0.000 2.042 80 L HA -0.296 3.962 4.340 -0.136 0.000 0.210 80 L C 1.361 178.051 176.870 -0.300 0.000 1.076 80 L CA 2.388 57.075 54.840 -0.254 0.000 0.749 80 L CB -0.123 41.703 42.059 -0.390 0.000 0.893 80 L HN -0.067 8.072 8.230 -0.153 0.000 0.432 81 H N -1.105 117.649 119.070 -0.526 0.000 2.289 81 H HA -0.522 3.794 4.556 -0.400 0.000 0.294 81 H C 1.862 177.110 175.328 -0.134 0.000 1.095 81 H CA 3.027 58.860 56.048 -0.360 0.000 1.256 81 H CB 0.057 29.674 29.762 -0.241 0.000 1.359 81 H HN 0.193 8.268 8.280 -0.341 0.000 0.487 82 Q N -2.337 117.463 119.800 0.000 0.000 2.045 82 Q HA -0.422 3.880 4.340 -0.064 0.000 0.206 82 Q C 2.561 178.682 176.000 0.202 0.000 0.991 82 Q CA 3.184 59.033 55.803 0.076 0.000 0.851 82 Q CB -0.720 28.131 28.738 0.187 0.000 0.911 82 Q HN -0.312 7.966 8.270 0.014 0.000 0.418 83 R N -0.595 120.002 120.500 0.161 0.000 2.096 83 R HA -0.275 4.205 4.340 0.232 0.000 0.240 83 R C 2.742 179.166 176.300 0.206 0.000 1.139 83 R CA 2.569 58.776 56.100 0.177 0.000 0.952 83 R CB -0.717 29.640 30.300 0.096 0.000 0.854 83 R HN -0.684 7.641 8.270 0.091 0.000 0.436 84 V N -0.322 119.681 119.914 0.148 0.000 2.270 84 V HA -0.481 3.696 4.120 0.094 0.000 0.245 84 V C 1.845 178.107 176.094 0.280 0.000 1.043 84 V CA 4.111 66.466 62.300 0.090 0.000 1.014 84 V CB -0.084 31.727 31.823 -0.020 0.000 0.645 84 V HN -0.600 7.648 8.190 0.097 0.000 0.447 85 L N 0.909 122.331 121.223 0.332 0.000 1.990 85 L HA -0.367 4.276 4.340 0.505 0.000 0.213 85 L C 1.445 178.292 176.870 -0.037 0.000 1.072 85 L CA 3.691 58.627 54.840 0.160 0.000 0.755 85 L CB -0.356 41.520 42.059 -0.305 0.000 0.889 85 L HN 0.317 8.718 8.230 0.285 0.000 0.432 86 W N -3.127 118.277 121.300 0.174 0.000 2.358 86 W HA -0.478 4.239 4.660 0.096 0.000 0.303 86 W C 1.821 178.420 176.519 0.134 0.000 1.208 86 W CA 3.348 60.757 57.345 0.107 0.000 1.274 86 W CB -0.542 28.931 29.460 0.020 0.000 1.138 86 W HN 0.248 8.419 8.180 -0.014 0.000 0.515 87 R N -1.051 119.665 120.500 0.360 0.000 2.096 87 R HA -0.395 4.078 4.340 0.223 0.000 0.240 87 R C 2.075 178.515 176.300 0.233 0.000 1.139 87 R CA 2.636 58.909 56.100 0.289 0.000 0.952 87 R CB -1.147 29.370 30.300 0.362 0.000 0.854 87 R HN -0.720 7.773 8.270 0.372 0.000 0.436 88 L N -0.801 120.618 121.223 0.327 0.000 1.989 88 L HA -0.402 4.003 4.340 0.108 0.000 0.211 88 L C 1.960 178.913 176.870 0.138 0.000 1.071 88 L CA 3.369 58.340 54.840 0.218 0.000 0.749 88 L CB -0.169 42.066 42.059 0.293 0.000 0.890 88 L HN -0.144 8.352 8.230 0.443 0.000 0.431 89 I N -1.089 119.568 120.570 0.145 0.000 2.118 89 I HA -0.681 3.575 4.170 0.143 0.000 0.241 89 I C 1.867 178.079 176.117 0.159 0.000 1.070 89 I CA 4.637 66.027 61.300 0.150 0.000 1.327 89 I CB -0.338 37.741 38.000 0.133 0.000 1.034 89 I HN 0.274 8.565 8.210 0.136 0.000 0.405 90 K N -0.367 120.141 120.400 0.179 0.000 2.032 90 K HA -0.406 3.987 4.320 0.122 0.000 0.209 90 K C 2.528 179.173 176.600 0.075 0.000 1.048 90 K CA 3.712 60.075 56.287 0.128 0.000 0.927 90 K CB -0.583 31.993 32.500 0.125 0.000 0.712 90 K HN 0.067 8.454 8.250 0.228 0.000 0.441 91 E N -0.725 119.503 120.200 0.046 0.000 2.070 91 E HA -0.340 4.004 4.350 -0.011 0.000 0.197 91 E C 2.658 179.264 176.600 0.010 0.000 1.004 91 E CA 2.972 59.370 56.400 -0.004 0.000 0.805 91 E CB -0.306 29.352 29.700 -0.071 0.000 0.744 91 E HN -0.150 8.248 8.360 0.062 0.000 0.451 92 I N 0.315 120.906 120.570 0.034 0.000 2.127 92 I HA -0.593 3.588 4.170 0.019 0.000 0.241 92 I C 1.992 178.142 176.117 0.056 0.000 1.075 92 I CA 4.613 65.940 61.300 0.045 0.000 1.334 92 I CB -0.207 37.841 38.000 0.080 0.000 1.040 92 I HN 0.078 8.318 8.210 0.050 0.000 0.405 93 c N -2.436 116.211 118.600 0.079 0.000 2.413 93 c HA -0.341 4.293 4.570 0.107 0.000 0.276 93 c C 1.467 175.618 174.090 0.103 0.000 1.248 93 c CA 2.719 59.102 56.329 0.091 0.000 1.742 93 c CB -1.867 40.688 42.510 0.073 0.000 2.017 93 c HN 0.072 8.354 8.230 0.088 0.000 0.481 94 S N -1.285 114.464 115.700 0.082 0.000 2.356 94 S HA -0.387 4.159 4.470 0.127 0.000 0.223 94 S C 1.791 176.433 174.600 0.071 0.000 1.032 94 S CA 2.593 60.846 58.200 0.088 0.000 1.005 94 S CB 0.347 63.578 63.200 0.052 0.000 0.867 94 S HN -0.043 8.307 8.310 0.066 0.000 0.449 95 A N 0.173 122.991 122.820 -0.003 0.000 1.902 95 A HA -0.223 4.024 4.320 -0.120 0.000 0.217 95 A C 1.510 178.928 177.584 -0.277 0.000 1.181 95 A CA 2.185 54.153 52.037 -0.116 0.000 0.623 95 A CB 0.022 18.966 19.000 -0.094 0.000 0.818 95 A HN -0.297 7.785 8.150 0.008 0.072 0.443 96 K N -0.597 119.721 120.400 -0.136 0.000 2.989 96 K HA -0.150 4.023 4.320 -0.245 0.000 0.264 96 K C -0.783 175.741 176.600 -0.126 0.000 1.228 96 K CA -0.843 55.356 56.287 -0.147 0.000 1.186 96 K CB -2.236 30.245 32.500 -0.031 0.000 1.409 96 K HN -0.686 7.542 8.250 -0.036 0.000 0.271 97 H N -1.405 117.619 119.070 -0.076 0.000 2.897 97 H HA -0.068 4.351 4.556 -0.229 0.000 0.347 97 H C -0.355 174.539 175.328 -0.724 0.000 1.068 97 H CA -1.720 54.178 56.048 -0.251 0.000 1.426 97 H CB -0.037 29.769 29.762 0.074 0.000 1.410 97 H HN -0.324 7.499 8.280 -0.606 0.094 0.597 98 c N 3.266 120.961 118.600 -1.509 0.000 2.536 98 c HA -0.022 3.930 4.570 -1.030 0.000 0.396 98 c C 1.471 174.879 174.090 -1.137 0.000 1.279 98 c CA 0.284 55.656 56.329 -1.595 0.000 2.148 98 c CB -0.033 40.828 42.510 -2.748 0.000 2.584 98 c HN 0.096 6.534 8.230 -2.987 0.000 0.579 99 D N 4.024 123.974 120.400 -0.750 0.000 2.144 99 D HA -0.262 4.189 4.640 -0.315 0.000 0.199 99 D C 0.399 176.538 176.300 -0.269 0.000 0.984 99 D CA 2.464 56.231 54.000 -0.388 0.000 0.834 99 D CB 0.109 40.785 40.800 -0.207 0.000 0.955 99 D HN 0.454 8.412 8.370 -0.686 0.000 0.465 100 F N -5.962 113.885 119.950 -0.170 0.000 2.451 100 F HA 0.010 4.521 4.527 -0.027 0.000 0.299 100 F C 0.101 175.945 175.800 0.073 0.000 1.101 100 F CA -1.167 56.798 58.000 -0.059 0.000 1.436 100 F CB -0.844 38.121 39.000 -0.059 0.000 1.074 100 F HN -0.538 7.263 8.300 -0.831 0.000 0.553 101 W N 0.022 121.350 121.300 0.047 0.000 2.257 101 W HA -0.124 4.658 4.660 0.203 0.000 0.337 101 W C -0.462 176.082 176.519 0.042 0.000 1.321 101 W CA 0.843 58.233 57.345 0.075 0.000 1.267 101 W CB -0.011 29.425 29.460 -0.039 0.000 1.187 101 W HN -0.823 7.068 8.180 -0.398 0.051 0.565 102 L N -2.308 119.077 121.223 0.270 0.000 2.359 102 L HA 0.457 4.870 4.340 0.121 0.000 0.256 102 L C -0.326 176.595 176.870 0.085 0.000 1.026 102 L CA -2.006 52.921 54.840 0.145 0.000 0.828 102 L CB 2.008 44.147 42.059 0.133 0.000 1.406 102 L HN -0.508 7.897 8.230 0.292 0.000 0.413 103 E N 1.945 122.178 120.200 0.054 0.000 2.265 103 E HA 0.052 4.413 4.350 0.018 0.000 0.272 103 E C -0.710 175.905 176.600 0.026 0.000 1.067 103 E CA 0.824 57.241 56.400 0.029 0.000 0.900 103 E CB 0.081 29.793 29.700 0.021 0.000 1.017 103 E HN 0.210 8.603 8.360 0.055 0.000 0.431 104 R N 1.837 122.346 120.500 0.014 0.000 2.766 104 R HA 0.470 4.817 4.340 0.013 0.000 0.270 104 R C -0.569 175.729 176.300 -0.002 0.000 1.035 104 R CA -0.654 55.453 56.100 0.011 0.000 0.911 104 R CB 1.489 31.801 30.300 0.021 0.000 1.243 104 R HN 0.338 8.611 8.270 0.005 0.000 0.460 105 G N -0.750 108.049 108.800 -0.002 0.000 2.570 105 G HA2 0.677 4.629 3.960 -0.013 0.000 0.310 105 G HA3 0.677 4.633 3.960 -0.007 0.000 0.310 105 G C -2.107 172.789 174.900 -0.005 0.000 1.266 105 G CA -0.197 44.899 45.100 -0.008 0.000 0.825 105 G HN 0.640 8.931 8.290 0.003 0.000 0.483 106 A N -1.605 121.211 122.820 -0.007 0.000 2.556 106 A HA 1.057 5.375 4.320 -0.004 0.000 0.294 106 A C -0.532 177.049 177.584 -0.005 0.000 1.091 106 A CA 0.238 52.272 52.037 -0.006 0.000 0.704 106 A CB 1.812 20.807 19.000 -0.007 0.000 1.300 106 A HN 2.013 10.158 8.150 -0.008 0.000 0.406 107 A N 0.000 122.818 122.820 -0.004 0.000 2.254 107 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 107 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 107 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 107 A HN 0.000 8.148 8.150 -0.003 0.000 0.486