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 2iz3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ScYFIPNEGV PGDSTRKcMD LKGNKHPINS EWQTDNcETc TcYETEIScc DATA SEQUENCE TLVSTPVGYD KDNcQRIFKK EDcKYIVVEK KDPKKTcSVS EWII 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 S HA 0.000 4.526 4.470 0.094 0.000 0.327 1 S C 0.000 174.625 174.600 0.042 0.000 1.055 1 S CA 0.000 58.244 58.200 0.074 0.000 1.107 1 S CB 0.000 63.234 63.200 0.057 0.000 0.593 2 c N 0.263 118.891 118.600 0.046 0.000 2.931 2 c HA 0.514 5.105 4.570 -0.247 -0.170 0.370 2 c C -1.720 172.330 174.090 -0.066 0.000 1.071 2 c CA -0.277 55.980 56.329 -0.121 0.000 1.266 2 c CB 2.297 44.703 42.510 -0.173 0.000 1.691 2 c HN -0.402 7.885 8.230 0.094 0.000 0.511 3 Y N 0.359 120.486 120.300 -0.289 0.000 2.571 3 Y HA 0.416 4.902 4.550 -0.107 0.000 0.341 3 Y C -2.934 172.730 175.900 -0.393 0.000 1.076 3 Y CA -2.416 55.555 58.100 -0.215 0.000 1.029 3 Y CB 1.160 39.585 38.460 -0.058 0.000 1.308 3 Y HN 0.560 8.265 8.280 -0.958 0.000 0.461 4 F N 1.075 121.110 119.950 0.142 0.000 2.436 4 F HA 0.467 5.110 4.527 -0.002 -0.118 0.340 4 F C -0.482 175.419 175.800 0.168 0.000 1.113 4 F CA -1.387 56.662 58.000 0.081 0.000 1.022 4 F CB 2.223 41.255 39.000 0.053 0.000 1.128 4 F HN 0.122 8.673 8.300 0.418 0.000 0.466 5 I N 4.233 124.990 120.570 0.311 0.000 2.359 5 I HA 0.469 4.793 4.170 0.257 0.000 0.284 5 I C -2.489 173.761 176.117 0.222 0.000 1.018 5 I CA -4.336 57.122 61.300 0.265 0.000 1.173 5 I CB 1.443 39.599 38.000 0.260 0.000 1.326 5 I HN 0.328 8.689 8.210 0.253 0.000 0.462 6 P HA 0.223 5.013 4.420 0.148 -0.281 0.276 6 P C -0.667 176.703 177.300 0.117 0.000 1.244 6 P CA -1.445 61.737 63.100 0.137 0.000 0.801 6 P CB 1.122 32.882 31.700 0.100 0.000 1.006 7 N N 0.231 118.993 118.700 0.102 0.000 2.482 7 N HA -0.130 4.664 4.740 0.090 0.000 0.220 7 N C -0.534 175.014 175.510 0.064 0.000 1.255 7 N CA -0.532 52.569 53.050 0.085 0.000 0.850 7 N CB -1.044 37.491 38.487 0.080 0.000 1.127 7 N HN 0.115 8.556 8.380 0.102 0.000 0.475 8 E N -2.098 118.141 120.200 0.065 0.000 2.538 8 E HA 0.099 4.474 4.350 0.042 0.000 0.207 8 E C -0.304 176.325 176.600 0.048 0.000 1.002 8 E CA -0.278 56.152 56.400 0.050 0.000 0.952 8 E CB 0.739 30.467 29.700 0.046 0.000 1.031 8 E HN -0.302 7.947 8.360 0.077 0.158 0.476 9 G N 0.270 109.104 108.800 0.057 0.000 3.175 9 G HA2 -0.102 3.886 3.960 0.047 0.000 0.235 9 G HA3 -0.102 3.884 3.960 0.044 0.000 0.235 9 G C -1.254 173.684 174.900 0.064 0.000 3.842 9 G CA -0.207 44.924 45.100 0.052 0.000 0.513 9 G HN -0.637 7.625 8.290 0.066 0.068 0.341 10 V N -1.552 118.405 119.914 0.070 0.000 2.732 10 V HA 0.429 4.611 4.120 0.103 0.000 0.297 10 V C -1.291 174.844 176.094 0.068 0.000 1.060 10 V CA -3.984 58.368 62.300 0.086 0.000 1.038 10 V CB -0.697 31.184 31.823 0.096 0.000 1.003 10 V HN -0.373 7.855 8.190 0.063 0.000 0.481 11 P HA -0.034 4.412 4.420 0.043 0.000 0.275 11 P C -0.073 177.256 177.300 0.049 0.000 1.228 11 P CA -0.224 62.909 63.100 0.055 0.000 0.786 11 P CB 0.287 32.022 31.700 0.057 0.000 0.927 12 G N 3.240 112.060 108.800 0.033 0.000 2.321 12 G HA2 -0.381 3.594 3.960 0.026 0.000 0.287 12 G HA3 -0.381 3.589 3.960 0.017 0.000 0.287 12 G C -0.217 174.693 174.900 0.017 0.000 1.018 12 G CA 0.307 45.421 45.100 0.023 0.000 0.855 12 G HN 0.206 8.514 8.290 0.029 0.000 0.507 13 D N -2.285 118.127 120.400 0.020 0.000 2.488 13 D HA -0.130 4.518 4.640 0.014 0.000 0.238 13 D C -0.293 176.006 176.300 -0.001 0.000 1.138 13 D CA 1.138 55.146 54.000 0.014 0.000 0.873 13 D CB 0.992 41.804 40.800 0.020 0.000 1.183 13 D HN -0.726 7.634 8.370 0.026 0.025 0.458 14 S N 2.828 118.520 115.700 -0.013 0.000 3.265 14 S HA 0.081 4.541 4.470 -0.016 0.000 0.259 14 S C 0.440 175.024 174.600 -0.027 0.000 1.089 14 S CA 1.023 59.209 58.200 -0.023 0.000 0.811 14 S CB 1.034 64.212 63.200 -0.036 0.000 0.858 14 S HN 0.199 8.500 8.310 -0.015 0.000 0.452 15 T N -0.591 113.942 114.554 -0.036 0.000 3.069 15 T HA 0.173 4.503 4.350 -0.033 0.000 0.252 15 T C 0.398 175.087 174.700 -0.019 0.000 1.053 15 T CA -0.844 61.234 62.100 -0.036 0.000 0.964 15 T CB 0.163 68.994 68.868 -0.061 0.000 1.005 15 T HN -0.426 7.790 8.240 -0.042 0.000 0.532 16 R N -2.117 118.379 120.500 -0.007 0.000 3.953 16 R HA -0.495 4.155 4.340 0.016 -0.300 0.448 16 R C -1.101 175.210 176.300 0.017 0.000 1.016 16 R CA 2.810 58.915 56.100 0.009 0.000 1.398 16 R CB -1.503 28.802 30.300 0.009 0.000 2.021 16 R HN 0.266 8.748 8.270 -0.009 -0.218 0.538 17 K N -3.156 117.246 120.400 0.004 0.000 2.189 17 K HA 0.029 4.369 4.320 0.033 0.000 0.218 17 K C -1.085 175.527 176.600 0.019 0.000 1.031 17 K CA 1.767 58.061 56.287 0.013 0.000 0.962 17 K CB 1.911 34.406 32.500 -0.009 0.000 1.005 17 K HN -0.628 7.453 8.250 -0.013 0.160 0.459 18 c N -3.681 114.899 118.600 -0.033 0.000 3.226 18 c HA 0.346 4.915 4.570 -0.000 0.000 0.365 18 c C -2.220 171.742 174.090 -0.213 0.000 1.027 18 c CA -1.493 54.799 56.329 -0.063 0.000 1.319 18 c CB 0.241 42.742 42.510 -0.015 0.000 1.718 18 c HN -0.291 7.901 8.230 -0.063 0.000 0.554 19 M N 3.546 123.043 119.600 -0.171 0.000 2.268 19 M HA 0.338 4.621 4.480 -0.329 0.000 0.344 19 M C -1.428 174.747 176.300 -0.208 0.000 1.106 19 M CA 0.007 55.170 55.300 -0.228 0.000 1.010 19 M CB 2.432 34.945 32.600 -0.146 0.000 1.649 19 M HN -0.213 8.026 8.290 -0.086 0.000 0.443 20 D N 5.029 125.257 120.400 -0.287 0.000 2.360 20 D HA -0.047 4.544 4.640 -0.083 0.000 0.242 20 D C 1.553 177.853 176.300 -0.001 0.000 1.184 20 D CA -0.603 53.302 54.000 -0.159 0.000 0.930 20 D CB 1.953 42.648 40.800 -0.175 0.000 1.161 20 D HN -0.016 8.155 8.370 -0.331 0.000 0.447 21 L N 2.278 123.554 121.223 0.089 0.000 2.275 21 L HA -0.161 4.213 4.340 0.056 0.000 0.215 21 L C 0.986 177.888 176.870 0.053 0.000 1.119 21 L CA 2.356 57.242 54.840 0.076 0.000 0.790 21 L CB -0.243 41.880 42.059 0.106 0.000 0.919 21 L HN 0.381 8.709 8.230 0.163 0.000 0.443 22 K N -1.600 118.837 120.400 0.062 0.000 2.097 22 K HA -0.198 4.150 4.320 0.048 0.000 0.205 22 K C 0.813 177.421 176.600 0.012 0.000 1.050 22 K CA 1.266 57.582 56.287 0.048 0.000 0.938 22 K CB 0.233 32.776 32.500 0.072 0.000 0.718 22 K HN -0.125 8.289 8.250 0.085 -0.113 0.442 23 G N -3.687 105.104 108.800 -0.016 0.000 2.164 23 G HA2 -0.240 3.699 3.960 -0.035 0.000 0.154 23 G HA3 -0.240 3.686 3.960 -0.056 0.000 0.154 23 G C -1.507 173.333 174.900 -0.100 0.000 1.014 23 G CA -0.511 44.559 45.100 -0.050 0.000 0.683 23 G HN -0.450 7.831 8.290 -0.016 0.000 0.500 24 N N 0.010 118.632 118.700 -0.130 0.000 2.405 24 N HA 0.135 4.741 4.740 -0.222 0.000 0.299 24 N C -1.143 173.961 175.510 -0.677 0.000 1.075 24 N CA -1.150 51.740 53.050 -0.267 0.000 0.884 24 N CB 1.977 40.395 38.487 -0.115 0.000 1.194 24 N HN -0.237 8.102 8.380 -0.069 0.000 0.491 25 K N 1.757 121.739 120.400 -0.696 0.000 2.090 25 K HA 0.104 3.986 4.320 -0.730 0.000 0.249 25 K C -0.761 175.125 176.600 -1.191 0.000 0.995 25 K CA -0.104 55.713 56.287 -0.782 0.000 0.914 25 K CB 1.551 33.831 32.500 -0.367 0.000 1.057 25 K HN 0.234 8.212 8.250 -0.453 0.000 0.462 26 H N 0.187 119.127 119.070 -0.215 0.000 2.974 26 H HA 0.328 4.830 4.556 -0.090 0.000 0.366 26 H C -2.295 172.976 175.328 -0.096 0.000 1.155 26 H CA -2.214 53.745 56.048 -0.147 0.000 1.186 26 H CB 0.989 30.641 29.762 -0.183 0.000 1.799 26 H HN 0.366 8.398 8.280 -0.413 0.000 0.541 27 P HA 0.205 4.631 4.420 0.010 0.000 0.274 27 P C -1.158 176.173 177.300 0.051 0.000 1.237 27 P CA -0.693 62.429 63.100 0.036 0.000 0.793 27 P CB 0.856 32.575 31.700 0.032 0.000 0.977 28 I N -0.916 119.673 120.570 0.032 0.000 3.205 28 I HA -0.596 3.581 4.170 0.011 0.000 0.287 28 I C 1.699 177.819 176.117 0.005 0.000 1.266 28 I CA 1.403 62.714 61.300 0.019 0.000 1.378 28 I CB -0.466 37.554 38.000 0.033 0.000 1.347 28 I HN -0.075 8.150 8.210 0.025 0.000 0.603 29 N N -0.215 118.449 118.700 -0.059 0.000 2.815 29 N HA -0.432 4.237 4.740 -0.117 0.000 0.247 29 N C -1.764 173.730 175.510 -0.028 0.000 1.030 29 N CA 1.629 54.645 53.050 -0.056 0.000 0.881 29 N CB -0.216 38.275 38.487 0.006 0.000 1.134 29 N HN 0.285 8.583 8.380 -0.137 0.000 0.582 30 S N -0.029 115.683 115.700 0.020 0.000 2.549 30 S HA 0.213 4.706 4.470 0.038 0.000 0.297 30 S C -1.255 173.418 174.600 0.121 0.000 1.115 30 S CA -0.264 57.983 58.200 0.077 0.000 1.059 30 S CB 2.444 65.724 63.200 0.133 0.000 1.046 30 S HN -0.589 7.658 8.310 0.032 0.082 0.506 31 E N 2.741 122.971 120.200 0.050 0.000 2.227 31 E HA 0.656 4.985 4.350 -0.260 -0.134 0.268 31 E C -0.671 175.927 176.600 -0.002 0.000 0.907 31 E CA -0.946 55.393 56.400 -0.101 0.000 0.786 31 E CB 3.214 32.789 29.700 -0.209 0.000 1.191 31 E HN 0.143 8.521 8.360 0.030 0.000 0.411 32 W N 1.513 122.663 121.300 -0.250 0.000 3.032 32 W HA 0.495 5.003 4.660 -0.254 0.000 0.335 32 W C -1.972 174.448 176.519 -0.165 0.000 1.154 32 W CA -1.394 55.776 57.345 -0.293 0.000 1.204 32 W CB 1.815 30.918 29.460 -0.596 0.000 1.416 32 W HN 0.293 7.879 8.180 -0.991 0.000 0.521 33 Q N 2.767 122.571 119.800 0.006 0.000 2.307 33 Q HA 0.513 4.920 4.340 -0.132 -0.147 0.262 33 Q C -0.428 175.634 176.000 0.103 0.000 0.961 33 Q CA -0.874 54.914 55.803 -0.025 0.000 0.882 33 Q CB 1.776 30.500 28.738 -0.025 0.000 1.264 33 Q HN 0.090 8.405 8.270 0.074 0.000 0.446 34 T N 2.400 117.016 114.554 0.103 0.000 2.907 34 T HA 0.256 4.696 4.350 0.150 0.000 0.290 34 T C -1.561 173.198 174.700 0.098 0.000 1.066 34 T CA -1.359 60.831 62.100 0.151 0.000 1.012 34 T CB 2.916 71.933 68.868 0.247 0.000 1.184 34 T HN 0.459 8.615 8.240 0.027 0.100 0.522 35 D N 1.914 122.371 120.400 0.096 0.000 3.006 35 D HA -0.351 4.333 4.640 0.075 0.000 0.208 35 D C -0.967 175.371 176.300 0.064 0.000 1.116 35 D CA 1.818 55.865 54.000 0.079 0.000 0.998 35 D CB -0.369 40.484 40.800 0.087 0.000 1.124 35 D HN 0.413 8.846 8.370 0.104 0.000 0.413 36 N N -5.694 113.038 118.700 0.054 0.000 2.735 36 N HA -0.389 4.368 4.740 0.028 0.000 0.248 36 N C -1.194 174.334 175.510 0.030 0.000 1.083 36 N CA 1.409 54.480 53.050 0.035 0.000 0.703 36 N CB -1.393 37.112 38.487 0.029 0.000 1.005 36 N HN 0.235 8.541 8.380 0.062 0.111 0.550 37 c N -5.220 113.402 118.600 0.037 0.000 4.124 37 c HA -0.078 4.503 4.570 0.019 0.000 0.388 37 c C -2.452 171.666 174.090 0.047 0.000 3.007 37 c CA 0.573 56.927 56.329 0.042 0.000 1.607 37 c CB 0.726 43.282 42.510 0.076 0.000 2.217 37 c HN -0.339 7.897 8.230 0.040 0.017 0.325 38 E N -0.968 119.247 120.200 0.026 0.000 2.383 38 E HA 0.424 4.778 4.350 0.007 0.000 0.275 38 E C -1.828 174.729 176.600 -0.072 0.000 0.918 38 E CA -1.443 54.961 56.400 0.007 0.000 0.764 38 E CB 4.748 34.484 29.700 0.059 0.000 1.252 38 E HN -0.296 8.077 8.360 0.021 0.000 0.449 39 T N 1.682 116.142 114.554 -0.156 0.000 2.887 39 T HA 0.657 4.943 4.350 -0.358 -0.151 0.292 39 T C -1.778 172.631 174.700 -0.484 0.000 1.087 39 T CA -1.014 60.894 62.100 -0.319 0.000 1.009 39 T CB 3.246 71.954 68.868 -0.268 0.000 1.203 39 T HN 0.307 8.467 8.240 -0.133 0.000 0.518 40 c N 0.559 118.648 118.600 -0.853 0.000 3.289 40 c HA 0.469 4.816 4.570 -0.632 -0.156 0.354 40 c C -2.274 170.911 174.090 -1.508 0.000 1.201 40 c CA -0.158 55.584 56.329 -0.978 0.000 1.199 40 c CB 3.280 45.355 42.510 -0.725 0.000 1.511 40 c HN 0.301 7.938 8.230 -0.989 0.000 0.506 41 T N 4.445 118.478 114.554 -0.868 0.000 2.908 41 T HA 0.557 4.599 4.350 -0.732 -0.131 0.290 41 T C -1.611 173.005 174.700 -0.140 0.000 1.034 41 T CA -1.023 60.712 62.100 -0.609 0.000 1.010 41 T CB 3.108 71.743 68.868 -0.388 0.000 1.068 41 T HN 0.074 8.004 8.240 -0.516 0.000 0.481 42 c N 4.330 122.975 118.600 0.076 0.000 2.351 42 c HA 0.468 5.211 4.570 0.288 0.000 0.326 42 c C -2.188 171.723 174.090 -0.298 0.000 1.272 42 c CA -1.759 54.654 56.329 0.140 0.000 1.650 42 c CB 0.492 43.155 42.510 0.255 0.000 2.257 42 c HN -0.018 8.248 8.230 0.061 0.000 0.505 43 Y N 5.150 125.548 120.300 0.162 0.000 2.630 43 Y HA 0.146 4.756 4.550 0.100 0.000 0.337 43 Y C 1.084 177.037 175.900 0.088 0.000 1.051 43 Y CA -1.175 56.990 58.100 0.109 0.000 1.121 43 Y CB 3.062 41.578 38.460 0.094 0.000 1.299 43 Y HN 0.398 8.831 8.280 0.255 0.000 0.498 44 E N -0.318 120.033 120.200 0.251 0.000 2.095 44 E HA -0.373 4.045 4.350 0.113 0.000 0.212 44 E C 0.242 176.920 176.600 0.129 0.000 1.044 44 E CA 3.178 59.666 56.400 0.146 0.000 0.857 44 E CB -0.190 29.580 29.700 0.117 0.000 0.764 44 E HN 0.267 8.807 8.360 0.300 0.000 0.462 45 T N -10.020 104.619 114.554 0.141 0.000 3.571 45 T HA 0.140 4.555 4.350 0.108 0.000 0.292 45 T C -1.490 173.292 174.700 0.137 0.000 0.994 45 T CA -1.415 60.753 62.100 0.114 0.000 0.996 45 T CB -0.523 68.390 68.868 0.075 0.000 1.185 45 T HN -0.465 7.870 8.240 0.158 0.000 0.482 46 E N 0.526 120.853 120.200 0.211 0.000 2.390 46 E HA 0.352 4.818 4.350 0.194 0.000 0.280 46 E C -3.071 173.753 176.600 0.373 0.000 0.992 46 E CA 0.043 56.586 56.400 0.238 0.000 0.790 46 E CB 3.416 33.209 29.700 0.156 0.000 1.248 46 E HN -0.796 7.615 8.360 0.261 0.105 0.447 47 I N 2.091 122.865 120.570 0.341 0.000 2.582 47 I HA 0.505 5.068 4.170 0.407 -0.149 0.292 47 I C -1.985 174.294 176.117 0.269 0.000 1.066 47 I CA -1.356 60.148 61.300 0.340 0.000 1.053 47 I CB 4.369 42.544 38.000 0.291 0.000 1.241 47 I HN -0.163 8.224 8.210 0.295 0.000 0.421 48 S N 5.101 120.894 115.700 0.156 0.000 2.659 48 S HA 0.531 4.793 4.470 -0.346 0.000 0.312 48 S C -1.254 173.119 174.600 -0.378 0.000 1.114 48 S CA -1.316 56.795 58.200 -0.148 0.000 1.063 48 S CB 1.312 64.542 63.200 0.049 0.000 0.996 48 S HN -0.099 8.318 8.310 0.178 0.000 0.478 49 c N 4.767 122.956 118.600 -0.685 0.000 2.435 49 c HA 0.598 4.969 4.570 -0.528 -0.118 0.333 49 c C -0.721 172.932 174.090 -0.728 0.000 1.202 49 c CA -0.602 55.289 56.329 -0.729 0.000 1.830 49 c CB 2.123 44.091 42.510 -0.903 0.000 2.326 49 c HN 0.229 7.925 8.230 -0.890 0.000 0.507 50 c N 2.979 121.320 118.600 -0.432 0.000 2.782 50 c HA 0.626 5.201 4.570 -0.250 -0.156 0.328 50 c C -0.619 173.392 174.090 -0.132 0.000 1.145 50 c CA -0.272 55.901 56.329 -0.260 0.000 1.358 50 c CB 4.348 46.728 42.510 -0.217 0.000 1.841 50 c HN 0.860 8.860 8.230 -0.382 0.000 0.477 51 T N 2.046 116.581 114.554 -0.032 0.000 2.828 51 T HA 0.143 4.626 4.350 0.017 -0.123 0.290 51 T C -0.096 174.613 174.700 0.016 0.000 1.019 51 T CA 0.158 62.273 62.100 0.025 0.000 1.031 51 T CB 1.156 70.081 68.868 0.096 0.000 1.001 51 T HN 0.225 8.458 8.240 -0.013 0.000 0.531 52 L N 1.562 122.804 121.223 0.031 0.000 2.477 52 L HA 0.120 4.457 4.340 -0.005 0.000 0.220 52 L C 0.212 177.113 176.870 0.053 0.000 1.106 52 L CA 0.545 55.395 54.840 0.017 0.000 0.851 52 L CB 0.932 42.989 42.059 -0.004 0.000 0.994 52 L HN -0.196 8.062 8.230 0.047 0.000 0.462 53 V N -4.633 115.352 119.914 0.119 0.000 2.614 53 V HA -0.002 4.342 4.120 0.120 -0.152 0.291 53 V C -0.082 176.154 176.094 0.237 0.000 1.049 53 V CA -0.631 61.785 62.300 0.194 0.000 1.038 53 V CB 0.952 32.979 31.823 0.340 0.000 0.980 53 V HN -0.795 7.437 8.190 0.131 0.037 0.481 54 S N 4.637 120.487 115.700 0.250 0.000 2.610 54 S HA 0.207 4.982 4.470 0.239 -0.162 0.273 54 S C 0.014 174.897 174.600 0.473 0.000 1.274 54 S CA -0.825 57.557 58.200 0.303 0.000 1.023 54 S CB 2.116 65.445 63.200 0.215 0.000 0.962 54 S HN 0.084 8.509 8.310 0.191 0.000 0.523 55 T N 3.125 117.903 114.554 0.373 0.000 2.794 55 T HA 0.496 4.903 4.350 0.094 0.000 0.280 55 T C -1.802 172.946 174.700 0.080 0.000 0.987 55 T CA -1.930 60.278 62.100 0.180 0.000 0.993 55 T CB 0.407 69.293 68.868 0.031 0.000 0.939 55 T HN -0.066 8.366 8.240 0.321 0.000 0.449 56 P HA 0.049 3.335 4.420 -1.891 0.000 0.280 56 P C -2.115 174.965 177.300 -0.366 0.000 1.244 56 P CA -0.405 62.137 63.100 -0.929 0.000 0.784 56 P CB 0.969 32.055 31.700 -1.023 0.000 0.913 57 V N 2.360 122.050 119.914 -0.373 0.000 3.048 57 V HA 0.164 4.375 4.120 0.152 0.000 0.303 57 V C -1.171 174.912 176.094 -0.019 0.000 1.214 57 V CA -1.645 60.636 62.300 -0.033 0.000 0.984 57 V CB 3.554 35.325 31.823 -0.085 0.000 1.054 57 V HN -0.548 7.183 8.190 -0.765 0.000 0.430 58 G N 1.933 110.742 108.800 0.015 0.000 2.171 58 G HA2 -0.305 3.635 3.960 -0.033 0.000 0.238 58 G HA3 -0.305 3.622 3.960 -0.054 0.000 0.238 58 G C -2.352 172.575 174.900 0.045 0.000 1.039 58 G CA 0.871 45.960 45.100 -0.018 0.000 0.759 58 G HN 0.224 8.498 8.290 -0.027 0.000 0.501 59 Y N -5.561 114.655 120.300 -0.140 0.000 2.634 59 Y HA 0.411 4.912 4.550 -0.083 0.000 0.340 59 Y C -1.862 173.993 175.900 -0.075 0.000 1.058 59 Y CA -3.686 54.350 58.100 -0.107 0.000 1.081 59 Y CB 2.013 40.393 38.460 -0.133 0.000 1.295 59 Y HN -0.860 7.374 8.280 -0.077 0.000 0.487 60 D N 1.103 121.450 120.400 -0.089 0.000 2.367 60 D HA 0.020 4.529 4.640 -0.219 0.000 0.255 60 D C 0.430 176.586 176.300 -0.240 0.000 1.300 60 D CA -0.122 53.780 54.000 -0.163 0.000 0.959 60 D CB -0.557 40.227 40.800 -0.027 0.000 1.064 60 D HN 0.465 8.900 8.370 0.108 0.000 0.509 61 K N 4.856 124.966 120.400 -0.483 0.000 2.439 61 K HA -0.153 4.113 4.320 -0.282 -0.115 0.197 61 K C 0.225 176.760 176.600 -0.108 0.000 1.041 61 K CA 1.655 57.728 56.287 -0.357 0.000 0.970 61 K CB -0.058 32.203 32.500 -0.398 0.000 0.773 61 K HN -0.086 7.852 8.250 -0.520 0.000 0.479 62 D N -2.699 117.646 120.400 -0.092 0.000 2.216 62 D HA -0.016 4.604 4.640 -0.034 0.000 0.208 62 D C 0.824 177.122 176.300 -0.004 0.000 0.960 62 D CA 2.229 56.205 54.000 -0.040 0.000 0.861 62 D CB 0.241 41.014 40.800 -0.046 0.000 0.985 62 D HN -0.040 8.484 8.370 -0.125 -0.229 0.493 63 N N -1.359 117.346 118.700 0.008 0.000 2.356 63 N HA 0.112 4.867 4.740 0.026 0.000 0.178 63 N C -1.407 174.142 175.510 0.066 0.000 1.075 63 N CA 0.445 53.514 53.050 0.032 0.000 0.889 63 N CB 2.032 40.536 38.487 0.028 0.000 0.999 63 N HN -0.675 7.904 8.380 -0.007 -0.203 0.464 64 c N -2.971 115.693 118.600 0.106 0.000 2.634 64 c HA 0.729 5.501 4.570 0.120 -0.130 0.313 64 c C -1.938 172.279 174.090 0.211 0.000 1.198 64 c CA -1.077 55.351 56.329 0.164 0.000 1.605 64 c CB 3.445 46.096 42.510 0.234 0.000 2.196 64 c HN -0.084 8.200 8.230 0.089 0.000 0.486 65 Q N 0.088 119.993 119.800 0.174 0.000 2.375 65 Q HA 0.475 4.947 4.340 0.220 0.000 0.271 65 Q C -1.243 174.854 176.000 0.161 0.000 1.074 65 Q CA -1.854 54.054 55.803 0.175 0.000 0.808 65 Q CB 3.480 32.290 28.738 0.120 0.000 1.327 65 Q HN 0.180 8.533 8.270 0.137 0.000 0.441 66 R N 1.904 122.510 120.500 0.177 0.000 2.438 66 R HA 0.249 4.833 4.340 0.143 -0.158 0.287 66 R C -0.822 175.638 176.300 0.266 0.000 1.077 66 R CA -0.164 56.051 56.100 0.191 0.000 1.034 66 R CB 0.826 31.227 30.300 0.169 0.000 0.993 66 R HN 0.302 8.693 8.270 0.201 0.000 0.459 67 I N 3.219 123.955 120.570 0.277 0.000 2.433 67 I HA 0.175 4.488 4.170 0.237 0.000 0.292 67 I C -1.636 174.611 176.117 0.217 0.000 1.001 67 I CA -2.706 58.730 61.300 0.226 0.000 1.119 67 I CB 1.911 39.981 38.000 0.117 0.000 1.289 67 I HN 0.863 9.112 8.210 0.256 0.114 0.438 68 F N 8.494 128.437 119.950 -0.012 0.000 2.404 68 F HA 0.150 4.271 4.527 -0.676 0.000 0.358 68 F C -0.756 174.923 175.800 -0.202 0.000 1.120 68 F CA -0.644 57.180 58.000 -0.294 0.000 1.144 68 F CB 1.154 40.030 39.000 -0.206 0.000 1.133 68 F HN 0.472 8.963 8.300 0.319 0.000 0.495 69 K N 8.694 128.572 120.400 -0.869 0.000 2.449 69 K HA 0.361 4.389 4.320 -0.487 0.000 0.257 69 K C -0.233 175.846 176.600 -0.869 0.000 0.989 69 K CA -1.546 54.346 56.287 -0.658 0.000 0.916 69 K CB 0.738 33.024 32.500 -0.358 0.000 1.136 69 K HN -0.017 7.682 8.250 -0.918 0.000 0.439 70 K N 3.694 123.625 120.400 -0.783 0.000 2.057 70 K HA -0.372 3.543 4.320 -0.675 0.000 0.207 70 K C 1.857 178.274 176.600 -0.305 0.000 1.049 70 K CA 3.969 59.935 56.287 -0.535 0.000 0.931 70 K CB 0.044 32.390 32.500 -0.256 0.000 0.714 70 K HN 0.524 8.399 8.250 -0.626 0.000 0.440 71 E N -1.408 118.648 120.200 -0.240 0.000 2.219 71 E HA -0.246 4.029 4.350 -0.125 0.000 0.198 71 E C 0.164 176.667 176.600 -0.161 0.000 0.998 71 E CA 2.319 58.623 56.400 -0.161 0.000 0.818 71 E CB -0.383 29.238 29.700 -0.131 0.000 0.741 71 E HN 0.228 8.438 8.360 -0.250 0.000 0.477 72 D N -4.057 116.215 120.400 -0.214 0.000 2.503 72 D HA 0.158 4.711 4.640 -0.145 0.000 0.218 72 D C -1.130 175.046 176.300 -0.206 0.000 1.183 72 D CA -0.647 53.241 54.000 -0.186 0.000 0.827 72 D CB 0.845 41.536 40.800 -0.182 0.000 1.034 72 D HN -0.731 7.324 8.370 -0.283 0.146 0.510 73 c N 1.460 119.905 118.600 -0.258 0.000 3.200 73 c HA -0.366 4.023 4.570 -0.302 0.000 0.263 73 c C -1.759 172.225 174.090 -0.177 0.000 1.345 73 c CA 1.286 57.485 56.329 -0.217 0.000 2.274 73 c CB -2.634 39.818 42.510 -0.097 0.000 1.459 73 c HN -0.047 7.789 8.230 -0.293 0.217 0.501 74 K N -1.540 118.689 120.400 -0.285 0.000 2.615 74 K HA 0.352 4.660 4.320 -0.020 0.000 0.291 74 K C -2.429 174.038 176.600 -0.222 0.000 1.017 74 K CA -1.134 55.055 56.287 -0.164 0.000 0.882 74 K CB 2.550 34.942 32.500 -0.181 0.000 1.522 74 K HN -0.779 7.184 8.250 -0.478 0.000 0.412 75 Y N -0.701 119.655 120.300 0.093 0.000 2.331 75 Y HA 0.624 5.469 4.550 0.194 -0.179 0.338 75 Y C 0.317 176.334 175.900 0.196 0.000 0.992 75 Y CA -0.522 57.704 58.100 0.211 0.000 1.121 75 Y CB 2.253 40.914 38.460 0.334 0.000 1.184 75 Y HN 0.085 8.518 8.280 0.253 0.000 0.469 76 I N -0.971 119.769 120.570 0.283 0.000 2.545 76 I HA 0.510 4.882 4.170 0.336 0.000 0.292 76 I C -2.036 174.200 176.117 0.199 0.000 1.040 76 I CA -1.797 59.638 61.300 0.224 0.000 1.068 76 I CB 3.157 41.193 38.000 0.060 0.000 1.251 76 I HN 0.381 8.736 8.210 0.243 0.000 0.424 77 V N 1.685 121.691 119.914 0.154 0.000 2.459 77 V HA 0.795 5.145 4.120 0.053 -0.199 0.295 77 V C -0.855 175.273 176.094 0.057 0.000 1.029 77 V CA -2.215 60.099 62.300 0.024 0.000 0.874 77 V CB 0.963 32.624 31.823 -0.269 0.000 0.985 77 V HN 0.184 8.518 8.190 0.241 0.000 0.438 78 V N -0.682 119.274 119.914 0.070 0.000 3.102 78 V HA 0.696 5.012 4.120 0.062 -0.159 0.312 78 V C -0.671 175.466 176.094 0.073 0.000 1.135 78 V CA -3.588 58.752 62.300 0.066 0.000 1.022 78 V CB 3.786 35.642 31.823 0.055 0.000 1.056 78 V HN -0.087 8.151 8.190 0.080 0.000 0.436 79 E N 0.144 120.381 120.200 0.062 0.000 2.415 79 E HA -0.164 4.358 4.350 0.069 -0.130 0.262 79 E C 0.908 177.540 176.600 0.053 0.000 1.038 79 E CA 0.082 56.517 56.400 0.059 0.000 0.921 79 E CB 0.249 29.976 29.700 0.046 0.000 0.950 79 E HN -0.247 8.145 8.360 0.054 0.000 0.438 80 K N 4.680 125.111 120.400 0.052 0.000 2.062 80 K HA -0.238 4.111 4.320 0.049 0.000 0.205 80 K C 1.972 178.593 176.600 0.035 0.000 1.051 80 K CA 2.979 59.293 56.287 0.045 0.000 0.941 80 K CB -0.014 32.511 32.500 0.042 0.000 0.719 80 K HN 0.225 8.507 8.250 0.053 0.000 0.440 81 K N -1.814 118.604 120.400 0.031 0.000 2.057 81 K HA -0.212 4.121 4.320 0.022 0.000 0.207 81 K C -0.599 176.015 176.600 0.024 0.000 1.049 81 K CA 2.142 58.443 56.287 0.025 0.000 0.931 81 K CB 0.281 32.794 32.500 0.022 0.000 0.714 81 K HN 0.252 8.521 8.250 0.033 0.000 0.440 82 D N -2.985 117.431 120.400 0.027 0.000 2.378 82 D HA 0.390 5.043 4.640 0.022 0.000 0.265 82 D C -1.874 174.443 176.300 0.029 0.000 1.229 82 D CA -2.436 51.578 54.000 0.025 0.000 0.914 82 D CB 0.446 41.259 40.800 0.022 0.000 1.140 82 D HN -0.601 7.788 8.370 0.030 0.000 0.516 83 P HA -0.120 4.458 4.420 0.040 -0.134 0.226 83 P C -0.319 176.997 177.300 0.027 0.000 1.146 83 P CA 0.963 64.082 63.100 0.032 0.000 0.773 83 P CB 0.588 32.306 31.700 0.031 0.000 0.772 84 K N -4.833 115.579 120.400 0.021 0.000 2.057 84 K HA -0.184 4.143 4.320 0.012 0.000 0.206 84 K C 0.450 177.062 176.600 0.019 0.000 1.050 84 K CA 1.065 57.361 56.287 0.016 0.000 0.935 84 K CB -0.105 32.402 32.500 0.012 0.000 0.715 84 K HN -0.221 7.968 8.250 0.021 0.073 0.439 85 K N 0.423 120.837 120.400 0.024 0.000 2.249 85 K HA 0.040 4.374 4.320 0.023 0.000 0.280 85 K C -0.739 175.883 176.600 0.036 0.000 1.033 85 K CA -0.412 55.891 56.287 0.027 0.000 0.946 85 K CB 1.053 33.569 32.500 0.028 0.000 1.005 85 K HN -0.576 7.688 8.250 0.024 0.000 0.469 86 T N 0.352 114.930 114.554 0.039 0.000 2.828 86 T HA 0.061 4.548 4.350 0.054 -0.104 0.290 86 T C -0.297 174.439 174.700 0.061 0.000 1.019 86 T CA -0.233 61.898 62.100 0.052 0.000 1.031 86 T CB 0.804 69.704 68.868 0.054 0.000 1.001 86 T HN -0.077 8.182 8.240 0.033 0.000 0.531 87 c N 2.623 121.266 118.600 0.071 0.000 2.376 87 c HA 0.162 4.777 4.570 0.075 0.000 0.335 87 c C 0.145 174.282 174.090 0.079 0.000 1.229 87 c CA -0.733 55.642 56.329 0.076 0.000 1.867 87 c CB 0.624 43.187 42.510 0.089 0.000 2.319 87 c HN 0.454 8.643 8.230 0.074 0.085 0.515 88 S N 3.878 119.627 115.700 0.082 0.000 2.564 88 S HA -0.043 4.482 4.470 0.092 0.000 0.278 88 S C -1.530 173.111 174.600 0.069 0.000 1.333 88 S CA 0.579 58.827 58.200 0.080 0.000 1.048 88 S CB 0.554 63.793 63.200 0.066 0.000 0.900 88 S HN 0.139 8.497 8.310 0.080 0.000 0.505 89 V N 3.603 123.547 119.914 0.050 0.000 2.638 89 V HA 0.106 4.209 4.120 -0.028 0.000 0.306 89 V C 0.162 176.238 176.094 -0.030 0.000 1.052 89 V CA -1.445 60.818 62.300 -0.063 0.000 0.885 89 V CB 3.015 34.638 31.823 -0.334 0.000 0.999 89 V HN -0.087 8.161 8.190 0.097 0.000 0.424 90 S N 5.558 121.228 115.700 -0.049 0.000 2.383 90 S HA -0.097 4.381 4.470 0.013 0.000 0.227 90 S C 0.108 174.699 174.600 -0.014 0.000 1.026 90 S CA 2.337 60.527 58.200 -0.018 0.000 0.981 90 S CB 0.854 64.041 63.200 -0.021 0.000 0.818 90 S HN 0.228 8.402 8.310 -0.051 0.105 0.472 91 E N -3.919 116.216 120.200 -0.108 0.000 2.417 91 E HA 0.116 4.547 4.350 0.135 0.000 0.280 91 E C -3.033 173.421 176.600 -0.244 0.000 1.112 91 E CA -0.652 55.730 56.400 -0.031 0.000 0.863 91 E CB 1.109 30.824 29.700 0.025 0.000 1.346 91 E HN -0.640 7.587 8.360 -0.221 0.000 0.443 92 W N -2.611 118.701 121.300 0.019 0.000 2.761 92 W HA 0.689 5.531 4.660 0.018 -0.171 0.340 92 W C -0.011 176.520 176.519 0.019 0.000 1.072 92 W CA -1.504 55.851 57.345 0.017 0.000 1.215 92 W CB 2.709 32.177 29.460 0.013 0.000 1.420 92 W HN 0.079 8.467 8.180 0.347 0.000 0.519 93 I N 1.723 122.433 120.570 0.235 0.000 2.336 93 I HA 0.146 4.387 4.170 0.119 0.000 0.292 93 I C -1.606 174.601 176.117 0.149 0.000 0.991 93 I CA -0.236 61.149 61.300 0.143 0.000 1.227 93 I CB 0.775 38.824 38.000 0.082 0.000 1.366 93 I HN 0.115 8.474 8.210 0.248 0.000 0.466 94 I N 0.000 120.633 120.570 0.106 0.000 2.984 94 I HA 0.000 4.214 4.170 0.073 0.000 0.288 94 I CA 0.000 61.346 61.300 0.076 0.000 1.566 94 I CB 0.000 38.049 38.000 0.081 0.000 1.214 94 I HN 0.000 8.265 8.210 0.092 0.000 0.494