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 2kqf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGSMRPPIII HRAGKKYGFT LRAIRVYMGD SDVYTVHHMV WHVEDGGPAS DATA SEQUENCE EAGLRQGDLI THVNGEPVHG LVHTEVVELI LKSGNKVAIS TTPLEN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.105 45.100 0.007 0.000 0.502 2 G N -1.466 107.338 108.800 0.007 0.000 2.672 2 G HA2 0.270 4.233 3.960 0.004 0.000 0.292 2 G HA3 0.270 4.233 3.960 0.005 0.000 0.292 2 G C -2.308 172.597 174.900 0.008 0.000 1.375 2 G CA -0.120 44.983 45.100 0.006 0.000 0.890 2 G HN -0.154 8.141 8.290 0.008 0.000 0.476 3 S N -0.638 115.066 115.700 0.006 0.000 2.542 3 S HA 0.284 4.762 4.470 0.013 0.000 0.293 3 S C -0.179 174.423 174.600 0.003 0.000 1.089 3 S CA -0.294 57.910 58.200 0.006 0.000 0.961 3 S CB 2.271 65.473 63.200 0.002 0.000 1.062 3 S HN -0.056 8.256 8.310 0.003 0.000 0.483 4 M N 1.925 121.527 119.600 0.002 0.000 3.958 4 M HA -0.228 4.238 4.480 -0.024 0.000 0.158 4 M C -1.413 174.887 176.300 -0.000 0.000 1.517 4 M CA 0.844 56.137 55.300 -0.011 0.000 1.070 4 M CB -0.492 32.096 32.600 -0.020 0.000 1.339 4 M HN 0.201 8.496 8.290 0.009 0.000 0.286 5 R N 2.104 122.618 120.500 0.023 0.000 2.491 5 R HA 0.158 4.510 4.340 0.021 0.000 0.283 5 R C -2.056 174.252 176.300 0.012 0.000 1.072 5 R CA -1.891 54.229 56.100 0.035 0.000 1.048 5 R CB 0.422 30.776 30.300 0.091 0.000 0.983 5 R HN -0.098 8.196 8.270 0.040 0.000 0.450 6 P HA 0.294 4.704 4.420 -0.016 0.000 0.291 6 P C -2.198 175.095 177.300 -0.012 0.000 1.340 6 P CA -2.144 60.950 63.100 -0.010 0.000 0.799 6 P CB -0.139 31.553 31.700 -0.013 0.000 0.917 7 P HA 0.054 4.668 4.420 -0.015 -0.203 0.276 7 P C -0.796 176.487 177.300 -0.028 0.000 1.243 7 P CA -0.469 62.620 63.100 -0.018 0.000 0.768 7 P CB 0.414 32.105 31.700 -0.016 0.000 0.856 8 I N 4.991 125.534 120.570 -0.046 0.000 2.301 8 I HA 0.029 4.178 4.170 -0.035 0.000 0.292 8 I C -0.641 175.452 176.117 -0.040 0.000 1.046 8 I CA -0.641 60.629 61.300 -0.051 0.000 1.282 8 I CB 0.403 38.353 38.000 -0.084 0.000 1.409 8 I HN 0.899 8.958 8.210 -0.058 0.116 0.484 9 I N 8.329 128.893 120.570 -0.009 0.000 2.389 9 I HA 0.027 4.461 4.170 0.023 -0.250 0.295 9 I C 0.017 176.172 176.117 0.064 0.000 1.117 9 I CA -1.472 59.843 61.300 0.025 0.000 1.317 9 I CB -2.409 35.609 38.000 0.031 0.000 1.431 9 I HN 0.316 8.520 8.210 -0.009 0.000 0.521 10 I N 5.120 125.746 120.570 0.094 0.000 3.079 10 I HA -0.082 4.172 4.170 0.140 0.000 0.295 10 I C -1.404 174.896 176.117 0.306 0.000 1.094 10 I CA -0.368 61.044 61.300 0.188 0.000 1.295 10 I CB 1.415 39.577 38.000 0.269 0.000 1.443 10 I HN 0.171 8.416 8.210 0.059 0.000 0.607 11 H N 3.388 122.561 119.070 0.171 0.000 3.181 11 H HA 0.265 5.057 4.556 0.158 -0.141 0.331 11 H C -1.612 173.729 175.328 0.021 0.000 0.988 11 H CA -1.071 55.045 56.048 0.113 0.000 1.449 11 H CB 2.285 32.083 29.762 0.060 0.000 1.749 11 H HN 0.119 8.564 8.280 0.274 0.000 0.501 12 R N 8.042 128.265 120.500 -0.461 0.000 2.435 12 R HA -0.126 4.081 4.340 -0.537 -0.189 0.325 12 R C 0.063 176.038 176.300 -0.542 0.000 1.149 12 R CA 0.197 55.940 56.100 -0.595 0.000 0.995 12 R CB -0.199 29.667 30.300 -0.723 0.000 1.008 12 R HN 0.651 8.614 8.270 -0.308 0.122 0.470 13 A N 7.969 130.605 122.820 -0.307 0.000 3.029 13 A HA -0.007 4.210 4.320 -0.172 0.000 0.251 13 A C 0.002 177.509 177.584 -0.128 0.000 1.749 13 A CA -0.296 51.646 52.037 -0.158 0.000 1.386 13 A CB -2.173 16.814 19.000 -0.021 0.000 1.043 13 A HN 0.431 8.448 8.150 -0.221 0.000 0.638 14 G N -0.881 107.817 108.800 -0.171 0.000 2.155 14 G HA2 -0.358 3.532 3.960 -0.116 0.000 0.257 14 G HA3 -0.358 3.557 3.960 -0.075 0.000 0.257 14 G C -0.613 174.221 174.900 -0.110 0.000 0.983 14 G CA 0.777 45.808 45.100 -0.115 0.000 0.676 14 G HN 0.090 8.139 8.290 -0.250 0.091 0.528 15 K N -3.565 116.746 120.400 -0.149 0.000 2.774 15 K HA 0.136 4.399 4.320 -0.094 0.000 0.242 15 K C -0.884 175.611 176.600 -0.176 0.000 1.832 15 K CA 0.120 56.334 56.287 -0.121 0.000 1.017 15 K CB 1.267 33.722 32.500 -0.076 0.000 2.161 15 K HN 0.020 8.099 8.250 -0.199 0.052 0.378 16 K N -1.617 118.657 120.400 -0.211 0.000 2.556 16 K HA 0.222 4.282 4.320 -0.433 0.000 0.289 16 K C 0.282 176.705 176.600 -0.294 0.000 1.040 16 K CA -0.767 55.356 56.287 -0.272 0.000 0.894 16 K CB 2.451 34.909 32.500 -0.071 0.000 1.547 16 K HN -0.614 7.535 8.250 -0.168 0.000 0.417 17 Y N -0.878 119.486 120.300 0.106 0.000 2.490 17 Y HA 0.088 4.738 4.550 0.167 0.000 0.281 17 Y C 1.131 177.234 175.900 0.339 0.000 1.174 17 Y CA 0.269 58.513 58.100 0.241 0.000 1.295 17 Y CB 0.097 38.809 38.460 0.421 0.000 1.062 17 Y HN 0.431 8.771 8.280 0.099 0.000 0.522 18 G N -1.229 107.753 108.800 0.303 0.000 2.366 18 G HA2 -0.470 3.773 3.960 0.177 0.000 0.299 18 G HA3 -0.470 3.619 3.960 0.217 0.000 0.299 18 G C -1.922 173.223 174.900 0.407 0.000 1.020 18 G CA 0.786 46.045 45.100 0.265 0.000 1.026 18 G HN 0.373 8.682 8.290 0.178 0.088 0.512 19 F N -3.951 116.092 119.950 0.155 0.000 2.688 19 F HA 0.887 5.768 4.527 0.164 -0.256 0.308 19 F C -2.232 173.662 175.800 0.156 0.000 1.117 19 F CA -3.616 54.474 58.000 0.151 0.000 0.976 19 F CB 2.999 42.072 39.000 0.121 0.000 1.291 19 F HN -0.942 7.476 8.300 0.198 0.000 0.439 20 T N 4.523 119.153 114.554 0.126 0.000 2.728 20 T HA 0.150 4.450 4.350 -0.083 0.000 0.296 20 T C -1.382 173.363 174.700 0.075 0.000 0.940 20 T CA 0.205 62.340 62.100 0.059 0.000 1.013 20 T CB 0.721 69.751 68.868 0.269 0.000 0.912 20 T HN 0.848 9.176 8.240 0.344 0.119 0.484 21 L N 7.501 128.656 121.223 -0.113 0.000 2.389 21 L HA 0.129 4.537 4.340 0.114 0.000 0.265 21 L C -1.324 175.480 176.870 -0.109 0.000 1.167 21 L CA -1.692 53.113 54.840 -0.058 0.000 1.045 21 L CB -0.415 41.530 42.059 -0.190 0.000 1.351 21 L HN 0.525 8.626 8.230 -0.215 0.000 0.419 22 R N 5.139 125.638 120.500 -0.003 0.000 2.421 22 R HA -0.075 4.130 4.340 -0.226 0.000 0.305 22 R C -1.343 174.901 176.300 -0.095 0.000 1.039 22 R CA -0.707 55.311 56.100 -0.136 0.000 1.003 22 R CB 0.856 31.047 30.300 -0.183 0.000 0.959 22 R HN 0.026 8.374 8.270 0.131 0.000 0.427 23 A N 5.354 128.006 122.820 -0.281 0.000 2.328 23 A HA 0.595 5.117 4.320 0.336 0.000 0.284 23 A C -0.525 176.986 177.584 -0.122 0.000 1.160 23 A CA -0.929 51.072 52.037 -0.060 0.000 0.818 23 A CB 0.977 19.884 19.000 -0.156 0.000 1.087 23 A HN 0.342 8.126 8.150 -0.610 0.000 0.504 24 I N -1.465 118.994 120.570 -0.185 0.000 2.586 24 I HA 0.269 4.378 4.170 -0.102 0.000 0.281 24 I C -1.224 174.797 176.117 -0.161 0.000 1.145 24 I CA -0.619 60.600 61.300 -0.135 0.000 1.073 24 I CB 2.088 40.029 38.000 -0.097 0.000 1.238 24 I HN 0.545 8.552 8.210 -0.338 0.000 0.461 25 R N 7.071 127.488 120.500 -0.139 0.000 2.309 25 R HA 0.053 4.450 4.340 -0.195 -0.173 0.331 25 R C 0.574 176.811 176.300 -0.106 0.000 1.116 25 R CA -0.199 55.801 56.100 -0.167 0.000 0.970 25 R CB -0.738 29.389 30.300 -0.289 0.000 1.024 25 R HN 0.354 8.560 8.270 -0.108 0.000 0.472 26 V N 2.573 122.410 119.914 -0.128 0.000 2.397 26 V HA 0.005 4.149 4.120 0.040 0.000 0.262 26 V C -0.978 175.115 176.094 -0.001 0.000 1.047 26 V CA -0.323 61.958 62.300 -0.033 0.000 1.003 26 V CB -0.311 31.493 31.823 -0.032 0.000 1.037 26 V HN 0.354 8.401 8.190 -0.238 0.000 0.480 27 Y N 8.670 128.967 120.300 -0.005 0.000 2.326 27 Y HA -0.051 4.713 4.550 0.142 -0.130 0.333 27 Y C 0.873 176.788 175.900 0.024 0.000 1.240 27 Y CA 0.532 58.658 58.100 0.043 0.000 1.365 27 Y CB 1.354 39.812 38.460 -0.004 0.000 1.289 27 Y HN -0.169 8.307 8.280 0.327 0.000 0.548 28 M N -0.377 119.330 119.600 0.177 0.000 2.561 28 M HA 0.104 4.630 4.480 0.077 0.000 0.238 28 M C 0.109 176.470 176.300 0.101 0.000 1.131 28 M CA -0.839 54.521 55.300 0.100 0.000 1.046 28 M CB -0.606 32.027 32.600 0.056 0.000 1.532 28 M HN 0.378 8.783 8.290 0.192 0.000 0.497 29 G N -1.080 107.804 108.800 0.140 0.000 2.480 29 G HA2 -0.066 3.927 3.960 0.055 0.000 0.109 29 G HA3 -0.066 3.931 3.960 0.062 0.000 0.109 29 G C -1.538 173.402 174.900 0.066 0.000 1.172 29 G CA -0.344 44.804 45.100 0.080 0.000 1.091 29 G HN -0.312 8.047 8.290 0.231 0.069 0.464 30 D N 1.607 122.032 120.400 0.040 0.000 2.323 30 D HA 0.053 4.678 4.640 -0.025 0.000 0.209 30 D C 0.260 176.596 176.300 0.059 0.000 0.973 30 D CA 0.488 54.498 54.000 0.016 0.000 0.874 30 D CB 0.332 41.134 40.800 0.004 0.000 0.930 30 D HN 0.120 8.513 8.370 0.038 0.000 0.521 31 S N -0.849 114.909 115.700 0.097 0.000 2.600 31 S HA -0.047 4.475 4.470 0.086 0.000 0.265 31 S C -0.214 174.517 174.600 0.219 0.000 1.325 31 S CA -0.620 57.650 58.200 0.116 0.000 1.002 31 S CB 0.830 64.080 63.200 0.083 0.000 0.921 31 S HN -0.738 7.583 8.310 0.090 0.044 0.554 32 D N -1.550 118.963 120.400 0.188 0.000 2.363 32 D HA -0.066 4.839 4.640 0.442 0.000 0.226 32 D C -0.217 176.204 176.300 0.202 0.000 1.020 32 D CA 0.569 54.731 54.000 0.271 0.000 0.892 32 D CB 0.252 41.152 40.800 0.167 0.000 0.900 32 D HN 0.115 8.558 8.370 0.120 0.000 0.531 33 V N 1.008 120.977 119.914 0.093 0.000 2.508 33 V HA -0.036 3.962 4.120 -0.202 0.000 0.281 33 V C -2.257 173.785 176.094 -0.088 0.000 1.041 33 V CA 0.504 62.763 62.300 -0.068 0.000 1.016 33 V CB 0.004 31.796 31.823 -0.052 0.000 0.984 33 V HN -0.712 7.470 8.190 0.115 0.077 0.478 34 Y N 3.215 123.301 120.300 -0.357 0.000 2.592 34 Y HA 0.727 5.187 4.550 -0.372 -0.133 0.334 34 Y C -1.834 173.809 175.900 -0.428 0.000 1.136 34 Y CA -2.617 55.177 58.100 -0.510 0.000 1.042 34 Y CB 3.267 41.047 38.460 -1.133 0.000 1.325 34 Y HN -0.373 7.509 8.280 -0.663 0.000 0.457 35 T N 1.413 115.772 114.554 -0.324 0.000 2.779 35 T HA 0.347 4.402 4.350 -0.492 0.000 0.280 35 T C -0.679 173.662 174.700 -0.598 0.000 0.987 35 T CA -1.029 60.744 62.100 -0.545 0.000 0.966 35 T CB 1.845 70.261 68.868 -0.753 0.000 0.933 35 T HN 0.538 8.530 8.240 -0.254 0.096 0.442 36 V N 6.121 125.771 119.914 -0.440 0.000 2.352 36 V HA -0.049 3.903 4.120 -0.280 0.000 0.253 36 V C -0.748 175.072 176.094 -0.457 0.000 1.083 36 V CA -0.041 62.058 62.300 -0.335 0.000 0.993 36 V CB -0.922 30.825 31.823 -0.127 0.000 1.111 36 V HN 0.547 8.509 8.190 -0.381 0.000 0.490 37 H N 8.027 126.840 119.070 -0.429 0.000 2.713 37 H HA 0.478 4.802 4.556 -0.386 0.000 0.340 37 H C -1.198 173.733 175.328 -0.662 0.000 1.271 37 H CA -2.131 53.653 56.048 -0.440 0.000 1.306 37 H CB 3.784 33.381 29.762 -0.276 0.000 1.839 37 H HN -0.220 7.801 8.280 -0.432 0.000 0.627 38 H N -4.089 115.050 119.070 0.114 0.000 3.046 38 H HA 0.808 5.553 4.556 -0.003 -0.191 0.361 38 H C -1.386 173.983 175.328 0.068 0.000 1.235 38 H CA -0.523 55.551 56.048 0.043 0.000 1.146 38 H CB 4.192 33.969 29.762 0.026 0.000 1.859 38 H HN 0.353 8.694 8.280 0.101 0.000 0.548 39 M N -1.098 118.630 119.600 0.213 0.000 2.421 39 M HA 0.323 5.027 4.480 0.187 -0.112 0.287 39 M C -2.182 174.288 176.300 0.284 0.000 1.183 39 M CA -0.334 55.095 55.300 0.215 0.000 0.916 39 M CB 4.734 37.461 32.600 0.212 0.000 1.701 39 M HN 0.629 9.039 8.290 0.200 0.000 0.470 40 V N 2.769 122.855 119.914 0.287 0.000 2.390 40 V HA 0.167 4.846 4.120 0.421 -0.306 0.260 40 V C -0.307 176.015 176.094 0.380 0.000 1.043 40 V CA 0.313 62.828 62.300 0.359 0.000 1.047 40 V CB 0.317 32.326 31.823 0.311 0.000 1.066 40 V HN 0.351 8.674 8.190 0.221 0.000 0.481 41 W N 9.358 130.751 121.300 0.155 0.000 2.388 41 W HA -0.355 4.375 4.660 0.117 0.000 0.294 41 W C -0.916 175.725 176.519 0.203 0.000 1.212 41 W CA 1.475 58.909 57.345 0.148 0.000 1.271 41 W CB 0.820 30.360 29.460 0.134 0.000 1.126 41 W HN 0.369 8.867 8.180 0.530 0.000 0.535 42 H N -5.134 114.063 119.070 0.211 0.000 3.099 42 H HA 0.081 4.811 4.556 0.001 -0.174 0.342 42 H C -2.500 172.929 175.328 0.169 0.000 1.054 42 H CA 0.289 56.392 56.048 0.092 0.000 1.328 42 H CB 2.908 32.708 29.762 0.064 0.000 1.876 42 H HN -0.621 7.929 8.280 0.451 0.000 0.495 43 V N 6.487 126.454 119.914 0.089 0.000 2.444 43 V HA 0.456 4.915 4.120 0.328 -0.142 0.294 43 V C -1.540 174.624 176.094 0.118 0.000 1.022 43 V CA -2.597 59.815 62.300 0.187 0.000 0.850 43 V CB 2.974 34.882 31.823 0.141 0.000 0.992 43 V HN 0.365 8.787 8.190 -0.179 -0.340 0.426 44 E N 8.510 128.824 120.200 0.191 0.000 2.341 44 E HA -0.177 4.269 4.350 0.161 0.000 0.256 44 E C 0.038 176.690 176.600 0.087 0.000 1.125 44 E CA 0.306 56.794 56.400 0.146 0.000 0.939 44 E CB 0.266 30.052 29.700 0.143 0.000 0.991 44 E HN 0.535 8.902 8.360 0.242 0.138 0.458 45 D N 6.248 126.679 120.400 0.051 0.000 3.008 45 D HA -0.036 4.620 4.640 0.027 0.000 0.242 45 D C -0.317 176.004 176.300 0.034 0.000 1.222 45 D CA -0.379 53.638 54.000 0.028 0.000 0.883 45 D CB -1.977 38.824 40.800 0.002 0.000 1.110 45 D HN 0.336 8.735 8.370 0.050 0.000 0.455 46 G N -1.665 107.162 108.800 0.046 0.000 3.829 46 G HA2 0.210 4.189 3.960 0.031 0.000 0.279 46 G HA3 0.210 4.195 3.960 0.041 0.000 0.279 46 G C -0.788 174.136 174.900 0.039 0.000 1.008 46 G CA -0.674 44.449 45.100 0.039 0.000 0.840 46 G HN -0.211 8.005 8.290 0.059 0.109 0.474 47 G N 0.031 108.859 108.800 0.046 0.000 4.399 47 G HA2 0.022 4.008 3.960 0.043 0.000 0.158 47 G HA3 0.022 4.009 3.960 0.046 0.000 0.158 47 G C -2.531 172.408 174.900 0.065 0.000 1.911 47 G CA 0.965 46.095 45.100 0.049 0.000 0.926 47 G HN -0.690 7.629 8.290 0.049 0.000 0.292 48 P HA -0.038 4.449 4.420 0.113 0.000 0.273 48 P C 0.766 178.131 177.300 0.108 0.000 1.372 48 P CA -0.311 62.856 63.100 0.111 0.000 0.736 48 P CB 0.825 32.609 31.700 0.141 0.000 1.539 49 A N -2.901 120.000 122.820 0.136 0.000 1.971 49 A HA -0.487 3.830 4.320 -0.005 0.000 0.222 49 A C 2.066 179.645 177.584 -0.007 0.000 1.182 49 A CA 3.343 55.393 52.037 0.021 0.000 0.649 49 A CB -0.975 17.966 19.000 -0.099 0.000 0.818 49 A HN 0.129 8.300 8.150 0.225 0.114 0.458 50 S N -1.750 113.968 115.700 0.030 0.000 2.343 50 S HA -0.209 4.481 4.470 -0.013 -0.227 0.219 50 S C 2.800 177.402 174.600 0.004 0.000 1.033 50 S CA 3.362 61.567 58.200 0.009 0.000 1.014 50 S CB -0.540 62.673 63.200 0.021 0.000 0.915 50 S HN -0.133 8.196 8.310 0.070 0.023 0.435 51 E N 0.912 121.124 120.200 0.020 0.000 2.204 51 E HA -0.231 4.124 4.350 0.008 0.000 0.195 51 E C 1.299 177.905 176.600 0.011 0.000 0.990 51 E CA 2.142 58.552 56.400 0.016 0.000 0.821 51 E CB -0.347 29.369 29.700 0.027 0.000 0.750 51 E HN -0.412 7.968 8.360 0.034 0.000 0.477 52 A N -3.771 119.059 122.820 0.015 0.000 2.019 52 A HA -0.186 4.142 4.320 0.015 0.000 0.219 52 A C -0.078 177.498 177.584 -0.013 0.000 1.164 52 A CA 1.454 53.496 52.037 0.008 0.000 0.644 52 A CB 0.361 19.371 19.000 0.017 0.000 0.805 52 A HN -0.242 7.812 8.150 0.024 0.110 0.449 53 G N -4.630 104.156 108.800 -0.023 0.000 2.425 53 G HA2 -0.159 3.787 3.960 -0.024 0.000 0.177 53 G HA3 -0.159 3.783 3.960 -0.030 0.000 0.177 53 G C -0.828 174.043 174.900 -0.048 0.000 0.999 53 G CA -0.578 44.503 45.100 -0.031 0.000 0.723 53 G HN -0.582 7.542 8.290 -0.021 0.153 0.491 54 L N 3.445 124.626 121.223 -0.070 0.000 2.456 54 L HA -0.002 4.280 4.340 -0.097 0.000 0.277 54 L C -1.471 175.360 176.870 -0.066 0.000 1.124 54 L CA -0.036 54.745 54.840 -0.099 0.000 0.880 54 L CB 0.365 42.308 42.059 -0.193 0.000 1.192 54 L HN 0.014 8.204 8.230 -0.066 0.000 0.463 55 R N 4.343 124.811 120.500 -0.053 0.000 2.221 55 R HA 0.235 4.548 4.340 -0.045 0.000 0.327 55 R C -0.856 175.421 176.300 -0.039 0.000 1.033 55 R CA -1.615 54.459 56.100 -0.043 0.000 0.887 55 R CB 0.315 30.594 30.300 -0.035 0.000 1.057 55 R HN 0.141 8.379 8.270 -0.054 0.000 0.455 56 Q N 6.031 125.800 119.800 -0.052 0.000 2.326 56 Q HA -0.540 3.792 4.340 -0.013 0.000 0.314 56 Q C 0.996 176.971 176.000 -0.041 0.000 1.091 56 Q CA 1.926 57.696 55.803 -0.056 0.000 0.974 56 Q CB 0.216 28.868 28.738 -0.144 0.000 1.220 56 Q HN 0.435 8.666 8.270 -0.064 0.000 0.398 57 G N 5.380 114.181 108.800 0.001 0.000 2.141 57 G HA2 -0.498 3.496 3.960 0.056 0.000 0.231 57 G HA3 -0.498 3.453 3.960 -0.015 0.000 0.231 57 G C -1.240 173.689 174.900 0.049 0.000 0.984 57 G CA -0.360 44.753 45.100 0.022 0.000 0.660 57 G HN 0.391 8.704 8.290 0.039 0.000 0.525 58 D N -0.672 119.758 120.400 0.050 0.000 2.253 58 D HA 0.180 4.837 4.640 0.029 0.000 0.249 58 D C -1.758 174.581 176.300 0.066 0.000 1.049 58 D CA -0.563 53.460 54.000 0.039 0.000 0.929 58 D CB 2.490 43.295 40.800 0.009 0.000 1.176 58 D HN -0.740 7.619 8.370 0.051 0.042 0.437 59 L N 2.348 123.596 121.223 0.042 0.000 2.275 59 L HA 0.338 4.833 4.340 0.076 -0.110 0.288 59 L C -1.390 175.499 176.870 0.031 0.000 1.046 59 L CA -0.430 54.433 54.840 0.039 0.000 0.805 59 L CB 1.938 43.991 42.059 -0.011 0.000 1.193 59 L HN 0.351 8.595 8.230 0.023 0.000 0.426 60 I N 5.989 126.601 120.570 0.070 0.000 2.352 60 I HA 0.118 4.474 4.170 0.035 -0.165 0.290 60 I C 0.248 176.389 176.117 0.039 0.000 1.036 60 I CA -0.159 61.181 61.300 0.066 0.000 1.336 60 I CB -0.049 38.025 38.000 0.123 0.000 1.407 60 I HN 0.083 8.358 8.210 0.108 0.000 0.497 61 T N 4.576 119.093 114.554 -0.060 0.000 3.042 61 T HA 0.228 4.455 4.350 -0.205 0.000 0.245 61 T C 0.006 174.330 174.700 -0.627 0.000 1.029 61 T CA -0.169 61.735 62.100 -0.327 0.000 1.120 61 T CB 2.104 70.755 68.868 -0.360 0.000 0.917 61 T HN 0.948 9.064 8.240 -0.028 0.107 0.467 62 H N -1.071 117.980 119.070 -0.032 0.000 2.985 62 H HA 0.425 5.076 4.556 -0.020 -0.107 0.360 62 H C -2.460 172.865 175.328 -0.004 0.000 1.221 62 H CA -0.354 55.677 56.048 -0.028 0.000 1.121 62 H CB 4.700 34.430 29.762 -0.054 0.000 1.854 62 H HN -0.580 7.697 8.280 -0.003 0.000 0.551 63 V N 0.703 120.699 119.914 0.136 0.000 2.567 63 V HA 0.171 4.490 4.120 0.050 -0.169 0.298 63 V C -1.100 175.020 176.094 0.043 0.000 1.047 63 V CA -1.639 60.699 62.300 0.065 0.000 0.880 63 V CB 1.872 33.721 31.823 0.043 0.000 1.009 63 V HN 0.232 8.399 8.190 0.158 0.118 0.429 64 N N 8.303 127.016 118.700 0.021 0.000 2.708 64 N HA -0.291 4.451 4.740 0.003 0.000 0.251 64 N C -0.356 175.157 175.510 0.004 0.000 1.123 64 N CA 1.139 54.194 53.050 0.009 0.000 0.739 64 N CB -0.591 37.901 38.487 0.008 0.000 1.113 64 N HN 1.254 9.527 8.380 0.016 0.116 0.561 65 G N -6.666 102.135 108.800 0.002 0.000 2.248 65 G HA2 -0.435 3.472 3.960 -0.089 0.000 0.252 65 G HA3 -0.435 3.502 3.960 -0.038 0.000 0.252 65 G C -1.747 173.156 174.900 0.005 0.000 1.085 65 G CA 0.416 45.498 45.100 -0.031 0.000 0.845 65 G HN 0.158 8.421 8.290 0.019 0.038 0.494 66 E N -1.059 119.180 120.200 0.065 0.000 2.378 66 E HA 0.406 4.800 4.350 0.075 0.000 0.282 66 E C -2.223 174.466 176.600 0.149 0.000 0.910 66 E CA -3.484 52.968 56.400 0.088 0.000 0.816 66 E CB 1.447 31.181 29.700 0.056 0.000 1.359 66 E HN -0.279 8.052 8.360 0.090 0.083 0.397 67 P HA -0.071 4.505 4.420 -0.020 -0.169 0.260 67 P C -0.306 177.045 177.300 0.086 0.000 1.172 67 P CA 0.212 63.372 63.100 0.100 0.000 0.760 67 P CB 0.271 32.011 31.700 0.066 0.000 0.773 68 V N -2.642 117.324 119.914 0.087 0.000 3.406 68 V HA -0.043 4.176 4.120 0.165 0.000 0.263 68 V C 0.183 176.461 176.094 0.308 0.000 1.172 68 V CA 0.702 63.127 62.300 0.208 0.000 1.140 68 V CB 0.296 32.271 31.823 0.254 0.000 0.784 68 V HN -0.141 8.028 8.190 -0.035 0.000 0.467 69 H N 3.288 122.399 119.070 0.068 0.000 3.342 69 H HA -0.320 4.500 4.556 0.128 -0.188 0.237 69 H C 0.868 176.214 175.328 0.030 0.000 1.044 69 H CA 1.401 57.491 56.048 0.070 0.000 1.436 69 H CB -1.631 28.157 29.762 0.043 0.000 1.569 69 H HN -0.309 8.073 8.280 0.277 0.065 0.507 70 G N 3.988 112.837 108.800 0.083 0.000 2.255 70 G HA2 -0.372 3.575 3.960 -0.021 0.000 0.196 70 G HA3 -0.372 3.612 3.960 0.041 0.000 0.196 70 G C -1.041 173.913 174.900 0.091 0.000 0.998 70 G CA -0.366 44.758 45.100 0.040 0.000 0.656 70 G HN 0.171 8.490 8.290 0.050 0.000 0.490 71 L N 0.479 121.801 121.223 0.165 0.000 2.397 71 L HA -0.080 4.496 4.340 0.127 -0.160 0.271 71 L C 0.316 177.352 176.870 0.275 0.000 1.148 71 L CA 0.115 55.069 54.840 0.191 0.000 0.825 71 L CB 0.424 42.590 42.059 0.178 0.000 1.117 71 L HN 0.005 8.169 8.230 0.196 0.184 0.456 72 V N 3.772 123.795 119.914 0.181 0.000 3.264 72 V HA -0.139 4.106 4.120 0.207 0.000 0.304 72 V C 0.361 176.587 176.094 0.220 0.000 1.086 72 V CA -0.373 62.043 62.300 0.194 0.000 1.090 72 V CB 1.740 33.639 31.823 0.126 0.000 1.112 72 V HN 0.338 9.010 8.190 0.127 -0.406 0.472 73 H N 1.555 120.710 119.070 0.143 0.000 2.325 73 H HA -0.338 4.299 4.556 0.135 0.000 0.293 73 H C 1.672 176.974 175.328 -0.044 0.000 1.106 73 H CA 5.172 61.262 56.048 0.070 0.000 1.247 73 H CB 0.300 30.086 29.762 0.041 0.000 1.359 73 H HN 0.375 8.838 8.280 0.306 0.000 0.488 74 T N -6.125 108.532 114.554 0.171 0.000 3.067 74 T HA -0.099 4.302 4.350 0.084 0.000 0.257 74 T C 1.745 176.458 174.700 0.022 0.000 1.105 74 T CA 2.933 65.079 62.100 0.076 0.000 1.104 74 T CB -0.559 68.336 68.868 0.045 0.000 0.925 74 T HN 0.041 8.378 8.240 0.175 0.009 0.498 75 E N 3.074 123.288 120.200 0.024 0.000 2.072 75 E HA -0.240 4.120 4.350 0.017 0.000 0.191 75 E C 2.061 178.643 176.600 -0.029 0.000 0.985 75 E CA 3.225 59.633 56.400 0.013 0.000 0.801 75 E CB -0.059 29.669 29.700 0.046 0.000 0.750 75 E HN -0.327 7.898 8.360 0.054 0.168 0.452 76 V N -2.754 117.095 119.914 -0.109 0.000 2.295 76 V HA -0.402 3.669 4.120 -0.080 0.000 0.246 76 V C 1.468 177.495 176.094 -0.113 0.000 1.049 76 V CA 3.847 66.055 62.300 -0.154 0.000 1.024 76 V CB -1.270 30.319 31.823 -0.390 0.000 0.648 76 V HN -0.623 7.478 8.190 -0.149 0.000 0.447 77 V N 1.261 121.104 119.914 -0.117 0.000 2.287 77 V HA -0.541 3.502 4.120 -0.128 0.000 0.248 77 V C 2.107 178.171 176.094 -0.050 0.000 1.053 77 V CA 4.330 66.576 62.300 -0.090 0.000 1.027 77 V CB -0.972 30.820 31.823 -0.052 0.000 0.646 77 V HN -0.650 7.458 8.190 -0.136 0.000 0.447 78 E N -0.309 119.875 120.200 -0.025 0.000 2.077 78 E HA -0.373 3.980 4.350 0.005 0.000 0.193 78 E C 2.789 179.383 176.600 -0.009 0.000 0.989 78 E CA 3.235 59.632 56.400 -0.005 0.000 0.800 78 E CB -0.145 29.557 29.700 0.005 0.000 0.746 78 E HN -0.284 8.062 8.360 -0.025 0.000 0.452 79 L N -0.573 120.639 121.223 -0.017 0.000 2.081 79 L HA -0.305 4.035 4.340 0.000 0.000 0.212 79 L C 2.511 179.362 176.870 -0.032 0.000 1.080 79 L CA 3.077 57.909 54.840 -0.013 0.000 0.754 79 L CB -0.794 41.261 42.059 -0.007 0.000 0.893 79 L HN 0.188 8.298 8.230 -0.022 0.107 0.433 80 I N -1.528 118.997 120.570 -0.073 0.000 2.193 80 I HA -0.567 3.512 4.170 -0.151 0.000 0.240 80 I C 2.088 178.136 176.117 -0.116 0.000 1.084 80 I CA 4.407 65.607 61.300 -0.168 0.000 1.365 80 I CB 0.131 37.952 38.000 -0.298 0.000 1.064 80 I HN -0.470 7.592 8.210 -0.072 0.104 0.410 81 L N -1.499 119.712 121.223 -0.020 0.000 2.079 81 L HA -0.355 4.119 4.340 0.224 0.000 0.210 81 L C 3.115 180.031 176.870 0.077 0.000 1.081 81 L CA 2.542 57.441 54.840 0.099 0.000 0.752 81 L CB -0.655 41.456 42.059 0.086 0.000 0.896 81 L HN 0.033 8.242 8.230 -0.035 0.000 0.433 82 K N -1.060 119.362 120.400 0.037 0.000 2.097 82 K HA -0.300 4.043 4.320 0.037 0.000 0.206 82 K C 1.536 178.161 176.600 0.041 0.000 1.049 82 K CA 2.765 59.072 56.287 0.034 0.000 0.933 82 K CB -0.255 32.258 32.500 0.021 0.000 0.717 82 K HN 0.355 8.491 8.250 0.018 0.125 0.442 83 S N -3.486 112.235 115.700 0.036 0.000 2.387 83 S HA -0.220 4.272 4.470 0.036 0.000 0.230 83 S C 0.619 175.265 174.600 0.076 0.000 1.035 83 S CA 2.030 60.257 58.200 0.045 0.000 1.014 83 S CB 0.561 63.778 63.200 0.028 0.000 0.836 83 S HN -0.554 7.659 8.310 0.017 0.107 0.466 84 G N -0.760 108.105 108.800 0.108 0.000 2.253 84 G HA2 -0.221 3.793 3.960 0.090 0.000 0.190 84 G HA3 -0.221 3.796 3.960 0.096 0.000 0.190 84 G C -1.606 173.391 174.900 0.161 0.000 1.274 84 G CA -0.084 45.084 45.100 0.113 0.000 1.275 84 G HN -0.554 7.698 8.290 0.120 0.110 0.518 85 N N 2.851 121.624 118.700 0.122 0.000 2.314 85 N HA -0.071 4.670 4.740 0.002 0.000 0.200 85 N C -1.008 174.581 175.510 0.132 0.000 1.135 85 N CA -0.277 52.803 53.050 0.049 0.000 0.835 85 N CB 0.034 38.503 38.487 -0.031 0.000 0.989 85 N HN 0.219 8.665 8.380 0.110 0.000 0.478 86 K N -5.865 114.717 120.400 0.304 0.000 2.614 86 K HA 0.205 4.882 4.320 0.511 -0.051 0.293 86 K C -2.872 173.867 176.600 0.231 0.000 1.045 86 K CA -0.586 55.917 56.287 0.361 0.000 0.880 86 K CB 2.003 34.685 32.500 0.303 0.000 1.552 86 K HN -0.793 7.512 8.250 0.258 0.100 0.404 87 V N -1.685 118.312 119.914 0.139 0.000 3.106 87 V HA 0.115 4.373 4.120 0.029 -0.121 0.280 87 V C -2.928 173.169 176.094 0.005 0.000 1.525 87 V CA -0.276 62.034 62.300 0.017 0.000 0.999 87 V CB 4.309 36.056 31.823 -0.125 0.000 1.186 87 V HN -0.088 8.211 8.190 0.182 0.000 0.448 88 A N 7.975 130.793 122.820 -0.004 0.000 2.506 88 A HA 0.366 4.802 4.320 -0.012 -0.123 0.320 88 A C -1.931 175.640 177.584 -0.022 0.000 1.424 88 A CA -1.489 50.541 52.037 -0.011 0.000 1.044 88 A CB -0.329 18.668 19.000 -0.005 0.000 1.140 88 A HN 0.570 9.068 8.150 -0.000 -0.348 0.538 89 I N 5.081 125.618 120.570 -0.055 0.000 2.322 89 I HA 0.109 4.265 4.170 -0.023 0.000 0.292 89 I C -1.433 174.662 176.117 -0.037 0.000 1.060 89 I CA -0.740 60.521 61.300 -0.065 0.000 1.309 89 I CB 1.401 39.290 38.000 -0.185 0.000 1.415 89 I HN 0.410 8.482 8.210 -0.071 0.095 0.492 90 S N 10.562 126.273 115.700 0.019 0.000 2.416 90 S HA 0.230 4.860 4.470 0.020 -0.148 0.287 90 S C -0.869 173.750 174.600 0.030 0.000 1.139 90 S CA -0.481 57.747 58.200 0.047 0.000 1.058 90 S CB 0.486 63.776 63.200 0.150 0.000 0.967 90 S HN 0.737 8.970 8.310 0.044 0.103 0.495 91 T N 3.843 118.399 114.554 0.004 0.000 2.952 91 T HA 0.719 5.256 4.350 0.003 -0.186 0.286 91 T C -1.042 173.660 174.700 0.003 0.000 1.024 91 T CA -2.180 59.918 62.100 -0.003 0.000 1.029 91 T CB 2.552 71.406 68.868 -0.024 0.000 1.094 91 T HN -0.245 7.992 8.240 -0.006 0.000 0.515 92 T N 2.740 117.293 114.554 -0.002 0.000 2.762 92 T HA 0.354 4.706 4.350 0.004 0.000 0.303 92 T C -0.997 173.702 174.700 -0.003 0.000 0.977 92 T CA -3.276 58.822 62.100 -0.002 0.000 0.961 92 T CB 0.328 69.190 68.868 -0.010 0.000 0.944 92 T HN -0.135 8.268 8.240 -0.002 -0.163 0.481 93 P HA -0.075 4.340 4.420 -0.007 0.000 0.273 93 P C -0.316 176.983 177.300 -0.003 0.000 1.252 93 P CA -0.090 63.007 63.100 -0.005 0.000 0.809 93 P CB 0.588 32.285 31.700 -0.005 0.000 1.017 94 L N -1.802 119.419 121.223 -0.004 0.000 2.476 94 L HA -0.066 4.274 4.340 -0.001 0.000 0.264 94 L C 0.199 177.069 176.870 -0.001 0.000 1.224 94 L CA 0.621 55.459 54.840 -0.002 0.000 0.821 94 L CB 0.332 42.389 42.059 -0.003 0.000 1.101 94 L HN -0.001 8.226 8.230 -0.006 0.000 0.488 95 E N -0.605 119.596 120.200 0.001 0.000 2.401 95 E HA 0.125 4.476 4.350 0.001 0.000 0.280 95 E C -1.485 175.117 176.600 0.003 0.000 1.039 95 E CA -1.194 55.207 56.400 0.002 0.000 0.814 95 E CB 0.566 30.268 29.700 0.003 0.000 1.275 95 E HN -0.202 8.159 8.360 0.001 0.000 0.448 96 N N 0.000 118.702 118.700 0.003 0.000 1.763 96 N HA 0.000 4.742 4.740 0.003 0.000 0.220 96 N CA 0.000 53.052 53.050 0.004 0.000 0.885 96 N CB 0.000 38.489 38.487 0.003 0.000 1.341 96 N HN 0.000 8.382 8.380 0.003 0.000 0.667