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 2l33_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MLTKHGKNPV MELNEKRRGL KYELISETGG SHDKRFVMEV DATA SEQUENCE EVDGQKFQGA GSNKKVAKAY AALAALEKLF PDTPLALDAN K 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 4.353 4.480 -0.211 0.000 0.227 1 M C 0.000 176.105 176.300 -0.324 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.247 0.000 0.988 1 M CB 0.000 32.402 32.600 -0.329 0.000 1.302 2 G N -0.650 107.905 108.800 -0.408 0.000 2.695 2 G HA2 0.054 3.823 3.960 -0.319 0.000 0.219 2 G HA3 0.054 3.894 3.960 -0.201 0.000 0.219 2 G C -0.103 174.486 174.900 -0.517 0.000 1.295 2 G CA -0.282 44.599 45.100 -0.366 0.000 0.882 2 G HN 0.437 8.471 8.290 -0.427 0.000 0.570 3 H N -2.950 116.017 119.070 -0.172 0.000 3.047 3 H HA -0.407 4.139 4.556 -0.016 0.000 0.263 3 H C -2.023 173.265 175.328 -0.067 0.000 1.168 3 H CA 0.398 56.376 56.048 -0.116 0.000 1.152 3 H CB -0.993 28.678 29.762 -0.152 0.000 1.278 3 H HN 0.147 8.257 8.280 -0.283 0.000 0.339 4 H N -4.042 114.995 119.070 -0.056 0.000 3.029 4 H HA 0.335 4.875 4.556 -0.026 0.000 0.358 4 H C -1.588 173.523 175.328 -0.361 0.000 1.129 4 H CA -1.029 54.942 56.048 -0.128 0.000 1.230 4 H CB 1.541 31.224 29.762 -0.130 0.000 1.827 4 H HN -0.537 7.710 8.280 0.033 0.053 0.530 5 H N 0.666 119.718 119.070 -0.030 0.000 3.016 5 H HA 0.137 4.597 4.556 -0.161 0.000 0.362 5 H C -0.246 174.949 175.328 -0.222 0.000 1.233 5 H CA -0.355 55.625 56.048 -0.113 0.000 1.124 5 H CB 2.658 32.434 29.762 0.024 0.000 1.850 5 H HN 0.244 8.571 8.280 0.078 0.000 0.549 6 H N 1.676 120.853 119.070 0.178 0.000 2.690 6 H HA 0.176 4.808 4.556 0.128 0.000 0.289 6 H C -0.080 175.350 175.328 0.171 0.000 1.089 6 H CA -0.546 55.583 56.048 0.136 0.000 1.299 6 H CB -0.233 29.574 29.762 0.076 0.000 1.405 6 H HN 0.208 8.587 8.280 0.164 0.000 0.463 7 H N 5.629 124.787 119.070 0.147 0.000 3.342 7 H HA -0.218 4.378 4.556 0.067 0.000 0.233 7 H C -0.599 174.754 175.328 0.042 0.000 0.967 7 H CA 0.713 56.803 56.048 0.071 0.000 1.404 7 H CB -0.222 29.553 29.762 0.022 0.000 1.560 7 H HN 0.553 9.018 8.280 0.309 0.000 0.510 8 H N 4.858 123.759 119.070 -0.282 0.000 2.639 8 H HA 0.001 4.344 4.556 -0.354 0.000 0.267 8 H C -1.040 173.985 175.328 -0.504 0.000 0.958 8 H CA -0.480 55.373 56.048 -0.325 0.000 1.221 8 H CB 1.100 30.816 29.762 -0.078 0.000 1.446 8 H HN 0.084 8.389 8.280 0.042 0.000 0.512 9 S N -1.851 113.613 115.700 -0.393 0.000 2.552 9 S HA -0.266 4.188 4.470 -0.027 0.000 0.289 9 S C -0.361 173.962 174.600 -0.462 0.000 1.304 9 S CA 0.662 58.718 58.200 -0.239 0.000 1.063 9 S CB 0.469 63.650 63.200 -0.032 0.000 0.848 9 S HN -0.161 7.984 8.310 -0.274 0.000 0.499 10 H N 6.635 125.615 119.070 -0.149 0.000 2.587 10 H HA 0.253 4.718 4.556 -0.151 0.000 0.325 10 H C -0.663 174.632 175.328 -0.055 0.000 1.012 10 H CA -0.762 55.208 56.048 -0.131 0.000 1.213 10 H CB 1.421 31.089 29.762 -0.157 0.000 1.431 10 H HN 0.260 8.588 8.280 0.080 0.000 0.492 11 M N 4.348 123.977 119.600 0.049 0.000 2.240 11 M HA 0.099 4.600 4.480 0.036 0.000 0.333 11 M C -0.889 175.409 176.300 -0.003 0.000 1.110 11 M CA 0.785 56.100 55.300 0.026 0.000 1.173 11 M CB 0.233 32.843 32.600 0.015 0.000 1.458 11 M HN 0.243 8.548 8.290 0.025 0.000 0.458 12 L N -0.614 120.602 121.223 -0.012 0.000 2.879 12 L HA 0.392 4.706 4.340 -0.042 0.000 0.209 12 L C 0.084 176.932 176.870 -0.038 0.000 1.461 12 L CA -0.657 54.166 54.840 -0.028 0.000 2.632 12 L CB 1.612 43.663 42.059 -0.014 0.000 2.474 12 L HN 0.066 8.295 8.230 -0.001 0.000 0.919 13 T N -2.975 111.560 114.554 -0.031 0.000 2.661 13 T HA 0.073 4.399 4.350 -0.040 0.000 0.305 13 T C -1.065 173.580 174.700 -0.091 0.000 1.535 13 T CA -1.093 60.978 62.100 -0.047 0.000 1.000 13 T CB 2.140 70.986 68.868 -0.036 0.000 1.811 13 T HN -0.476 7.750 8.240 -0.023 0.000 0.471 14 K N 0.595 120.890 120.400 -0.174 0.000 2.089 14 K HA -0.264 3.918 4.320 -0.230 0.000 0.210 14 K C 0.339 176.670 176.600 -0.450 0.000 1.048 14 K CA 1.605 57.679 56.287 -0.356 0.000 0.926 14 K CB 0.331 32.502 32.500 -0.548 0.000 0.714 14 K HN 0.325 8.491 8.250 -0.140 0.000 0.448 15 H N -4.914 114.147 119.070 -0.016 0.000 2.710 15 H HA 0.155 4.702 4.556 -0.016 0.000 0.361 15 H C -0.040 175.274 175.328 -0.024 0.000 1.175 15 H CA -1.721 54.314 56.048 -0.021 0.000 1.206 15 H CB 2.717 32.460 29.762 -0.032 0.000 1.750 15 H HN -0.735 7.554 8.280 -0.230 -0.147 0.553 16 G N 0.712 109.574 108.800 0.104 0.000 3.353 16 G HA2 -0.110 3.864 3.960 0.024 0.000 0.247 16 G HA3 -0.110 3.866 3.960 0.028 0.000 0.247 16 G C -0.494 174.419 174.900 0.022 0.000 1.025 16 G CA 0.610 45.734 45.100 0.040 0.000 1.863 16 G HN 0.469 8.833 8.290 0.123 0.000 0.635 17 K N -0.353 120.064 120.400 0.029 0.000 2.402 17 K HA 0.110 4.420 4.320 -0.016 0.000 0.204 17 K C -0.616 175.971 176.600 -0.021 0.000 1.056 17 K CA -1.931 54.356 56.287 0.000 0.000 1.069 17 K CB 1.154 33.660 32.500 0.011 0.000 0.888 17 K HN -0.158 8.035 8.250 0.050 0.087 0.546 18 N N 0.512 119.198 118.700 -0.022 0.000 3.886 18 N HA -0.274 4.440 4.740 -0.044 0.000 0.294 18 N C -1.663 173.827 175.510 -0.032 0.000 2.109 18 N CA 0.217 53.242 53.050 -0.043 0.000 2.630 18 N CB -0.509 37.936 38.487 -0.071 0.000 0.502 18 N HN -0.572 7.801 8.380 -0.011 0.000 0.624 19 P HA -0.255 4.171 4.420 0.009 0.000 0.217 19 P C 1.286 178.601 177.300 0.025 0.000 1.151 19 P CA 2.731 65.829 63.100 -0.004 0.000 0.849 19 P CB 0.318 32.006 31.700 -0.020 0.000 0.787 20 V N -1.936 117.974 119.914 -0.006 0.000 2.237 20 V HA -0.426 3.754 4.120 0.100 0.000 0.245 20 V C 2.400 178.481 176.094 -0.022 0.000 1.046 20 V CA 3.761 66.049 62.300 -0.021 0.000 1.007 20 V CB -0.232 31.488 31.823 -0.172 0.000 0.638 20 V HN -0.972 7.327 8.190 -0.041 -0.134 0.445 21 M N -2.081 117.486 119.600 -0.056 0.000 2.229 21 M HA -0.408 4.042 4.480 -0.051 0.000 0.264 21 M C 2.258 178.545 176.300 -0.021 0.000 1.063 21 M CA 3.467 58.739 55.300 -0.047 0.000 1.114 21 M CB -0.476 32.087 32.600 -0.061 0.000 1.387 21 M HN -0.629 7.619 8.290 -0.071 0.000 0.420 22 E N 0.963 121.156 120.200 -0.012 0.000 2.031 22 E HA -0.337 3.997 4.350 -0.028 0.000 0.193 22 E C 2.439 179.027 176.600 -0.020 0.000 0.994 22 E CA 2.942 59.336 56.400 -0.010 0.000 0.800 22 E CB 0.247 29.962 29.700 0.026 0.000 0.752 22 E HN 0.170 8.523 8.360 -0.012 0.000 0.447 23 L N -0.849 120.390 121.223 0.027 0.000 2.079 23 L HA -0.347 3.994 4.340 0.001 0.000 0.210 23 L C 1.526 178.433 176.870 0.062 0.000 1.081 23 L CA 2.988 57.862 54.840 0.057 0.000 0.752 23 L CB -0.161 41.986 42.059 0.147 0.000 0.896 23 L HN 0.009 8.159 8.230 0.046 0.108 0.433 24 N N -2.818 115.929 118.700 0.078 0.000 2.512 24 N HA -0.202 4.722 4.740 0.105 -0.121 0.183 24 N C 1.585 177.103 175.510 0.012 0.000 1.073 24 N CA 3.094 56.187 53.050 0.070 0.000 0.911 24 N CB 0.179 38.705 38.487 0.065 0.000 0.964 24 N HN -0.278 8.055 8.380 0.075 0.092 0.447 25 E N -0.518 119.666 120.200 -0.027 0.000 2.201 25 E HA -0.087 4.238 4.350 -0.041 0.000 0.193 25 E C 1.607 178.146 176.600 -0.102 0.000 0.957 25 E CA 1.749 58.113 56.400 -0.060 0.000 0.858 25 E CB 0.420 30.073 29.700 -0.077 0.000 0.816 25 E HN -0.255 7.907 8.360 -0.029 0.181 0.475 26 K N -2.476 117.823 120.400 -0.168 0.000 2.097 26 K HA -0.123 3.992 4.320 -0.342 0.000 0.205 26 K C 0.364 176.875 176.600 -0.148 0.000 1.050 26 K CA 1.467 57.552 56.287 -0.336 0.000 0.938 26 K CB 0.687 32.742 32.500 -0.742 0.000 0.718 26 K HN -0.215 7.878 8.250 -0.142 0.072 0.442 27 R N -2.409 118.082 120.500 -0.016 0.000 2.771 27 R HA 0.272 4.659 4.340 0.078 0.000 0.274 27 R C -2.651 173.686 176.300 0.061 0.000 0.987 27 R CA -2.378 53.767 56.100 0.076 0.000 0.908 27 R CB 3.753 34.152 30.300 0.164 0.000 1.213 27 R HN 0.067 8.324 8.270 -0.022 0.000 0.468 28 R N 0.830 121.367 120.500 0.061 0.000 2.873 28 R HA 0.255 4.631 4.340 0.060 0.000 0.264 28 R C 0.461 176.795 176.300 0.058 0.000 1.026 28 R CA -1.349 54.784 56.100 0.055 0.000 1.002 28 R CB 1.684 32.007 30.300 0.038 0.000 1.174 28 R HN 0.245 8.554 8.270 0.065 0.000 0.488 29 G N 1.136 109.970 108.800 0.056 0.000 2.324 29 G HA2 -0.276 3.713 3.960 0.049 0.000 0.292 29 G HA3 -0.276 3.709 3.960 0.041 0.000 0.292 29 G C -1.142 173.787 174.900 0.048 0.000 1.079 29 G CA 0.240 45.370 45.100 0.049 0.000 1.026 29 G HN 0.297 8.621 8.290 0.057 0.000 0.506 30 L N -2.936 118.326 121.223 0.065 0.000 2.365 30 L HA 0.668 5.173 4.340 -0.005 -0.169 0.267 30 L C -0.526 176.350 176.870 0.011 0.000 1.033 30 L CA -2.026 52.827 54.840 0.023 0.000 0.802 30 L CB 1.623 43.710 42.059 0.046 0.000 1.267 30 L HN -0.476 7.809 8.230 0.092 0.000 0.457 31 K N 0.958 121.288 120.400 -0.118 0.000 2.471 31 K HA 0.310 4.664 4.320 0.056 0.000 0.252 31 K C -2.045 174.421 176.600 -0.222 0.000 0.938 31 K CA -0.626 55.622 56.287 -0.065 0.000 0.796 31 K CB 3.241 35.719 32.500 -0.037 0.000 1.161 31 K HN -0.061 8.062 8.250 -0.212 0.000 0.425 32 Y N 4.603 124.931 120.300 0.047 0.000 2.447 32 Y HA 0.673 5.465 4.550 0.063 -0.205 0.325 32 Y C -0.269 175.660 175.900 0.049 0.000 0.976 32 Y CA -1.384 56.747 58.100 0.052 0.000 1.280 32 Y CB 1.188 39.675 38.460 0.045 0.000 1.104 32 Y HN 0.491 8.932 8.280 0.269 0.000 0.486 33 E N 2.553 122.842 120.200 0.150 0.000 2.339 33 E HA 0.335 4.757 4.350 0.121 0.000 0.262 33 E C -2.072 174.597 176.600 0.115 0.000 0.934 33 E CA -2.336 54.132 56.400 0.114 0.000 0.802 33 E CB 3.475 33.217 29.700 0.070 0.000 1.275 33 E HN 0.412 8.836 8.360 0.107 0.000 0.427 34 L N 1.517 122.800 121.223 0.100 0.000 2.292 34 L HA 0.236 4.654 4.340 0.129 0.000 0.284 34 L C -0.823 176.089 176.870 0.070 0.000 1.065 34 L CA 0.101 55.003 54.840 0.104 0.000 0.806 34 L CB 1.258 43.382 42.059 0.109 0.000 1.175 34 L HN 0.389 8.672 8.230 0.088 0.000 0.431 35 I N 4.895 125.505 120.570 0.068 0.000 3.136 35 I HA 0.121 4.309 4.170 0.030 0.000 0.262 35 I C -0.044 176.083 176.117 0.016 0.000 1.132 35 I CA 0.045 61.368 61.300 0.039 0.000 1.450 35 I CB 0.754 38.779 38.000 0.041 0.000 1.315 35 I HN 0.848 9.113 8.210 0.091 0.000 0.460 36 S N -0.250 115.459 115.700 0.014 0.000 2.542 36 S HA 0.173 4.612 4.470 -0.051 0.000 0.293 36 S C -2.200 172.329 174.600 -0.118 0.000 1.089 36 S CA -1.256 56.919 58.200 -0.042 0.000 0.961 36 S CB 2.093 65.272 63.200 -0.035 0.000 1.062 36 S HN -0.458 7.880 8.310 0.046 0.000 0.483 37 E N 5.502 125.557 120.200 -0.241 0.000 2.307 37 E HA 0.251 4.028 4.350 -0.956 0.000 0.280 37 E C -1.850 174.437 176.600 -0.522 0.000 0.900 37 E CA -0.186 55.875 56.400 -0.564 0.000 0.790 37 E CB 2.496 31.976 29.700 -0.367 0.000 1.261 37 E HN 0.386 8.637 8.360 -0.181 0.000 0.405 38 T N 5.291 119.421 114.554 -0.705 0.000 2.840 38 T HA 0.209 4.392 4.350 -0.278 0.000 0.317 38 T C -2.461 172.076 174.700 -0.271 0.000 1.401 38 T CA -0.844 61.038 62.100 -0.363 0.000 1.028 38 T CB 1.682 70.427 68.868 -0.205 0.000 1.317 38 T HN -0.036 7.523 8.240 -1.134 0.000 0.495 39 G N 1.955 110.691 108.800 -0.107 0.000 2.744 39 G HA2 0.576 4.554 3.960 0.031 0.000 0.286 39 G HA3 0.576 4.563 3.960 0.045 0.000 0.286 39 G C -1.590 173.298 174.900 -0.020 0.000 1.497 39 G CA -0.353 44.744 45.100 -0.005 0.000 1.070 39 G HN -0.030 8.199 8.290 -0.101 0.000 0.539 40 G N 1.905 110.681 108.800 -0.041 0.000 2.543 40 G HA2 0.402 4.338 3.960 -0.041 0.000 0.267 40 G HA3 0.402 4.299 3.960 -0.105 0.000 0.267 40 G C 0.600 175.476 174.900 -0.040 0.000 1.406 40 G CA -1.399 43.664 45.100 -0.061 0.000 1.048 40 G HN 0.400 8.663 8.290 -0.045 0.000 0.548 41 S N -1.704 113.978 115.700 -0.031 0.000 2.368 41 S HA -0.171 4.328 4.470 0.048 0.000 0.225 41 S C 0.500 175.158 174.600 0.097 0.000 1.030 41 S CA 2.653 60.882 58.200 0.048 0.000 0.999 41 S CB -0.044 63.221 63.200 0.108 0.000 0.844 41 S HN 0.205 8.486 8.310 -0.047 0.000 0.459 42 H N -4.426 114.666 119.070 0.037 0.000 3.771 42 H HA 0.149 4.733 4.556 0.047 0.000 0.260 42 H C -1.259 174.099 175.328 0.050 0.000 1.158 42 H CA -0.694 55.379 56.048 0.042 0.000 1.170 42 H CB 0.306 30.088 29.762 0.033 0.000 1.539 42 H HN -0.536 7.569 8.280 -0.292 0.000 0.634 43 D N -0.515 119.651 120.400 -0.389 0.000 2.527 43 D HA 0.077 4.687 4.640 -0.050 0.000 0.233 43 D C -1.415 174.848 176.300 -0.061 0.000 1.063 43 D CA -0.603 53.270 54.000 -0.212 0.000 0.880 43 D CB 2.104 42.692 40.800 -0.353 0.000 1.457 43 D HN -0.276 7.806 8.370 -0.480 0.000 0.475 44 K N 0.518 120.949 120.400 0.053 0.000 2.221 44 K HA 0.373 4.779 4.320 0.143 0.000 0.243 44 K C -0.245 176.471 176.600 0.193 0.000 0.968 44 K CA -1.305 55.092 56.287 0.183 0.000 0.846 44 K CB 2.129 34.827 32.500 0.329 0.000 1.141 44 K HN 0.348 8.632 8.250 0.057 0.000 0.434 45 R N 2.403 123.027 120.500 0.207 0.000 2.713 45 R HA 0.309 4.769 4.340 0.201 0.000 0.282 45 R C -2.075 174.261 176.300 0.061 0.000 1.472 45 R CA -0.572 55.611 56.100 0.137 0.000 1.060 45 R CB 1.368 31.672 30.300 0.007 0.000 1.237 45 R HN 0.263 8.610 8.270 0.129 0.000 0.484 46 F N 5.198 125.169 119.950 0.034 0.000 2.522 46 F HA 0.495 5.207 4.527 0.035 -0.164 0.324 46 F C -1.400 174.435 175.800 0.058 0.000 1.077 46 F CA -2.345 55.682 58.000 0.045 0.000 0.944 46 F CB 3.924 42.958 39.000 0.056 0.000 1.175 46 F HN 0.956 9.577 8.300 0.535 0.000 0.468 47 V N 2.114 122.149 119.914 0.201 0.000 2.525 47 V HA 0.676 5.117 4.120 0.171 -0.219 0.299 47 V C -1.276 174.910 176.094 0.153 0.000 1.034 47 V CA -0.755 61.636 62.300 0.152 0.000 0.863 47 V CB 2.808 34.681 31.823 0.084 0.000 0.999 47 V HN 0.952 9.131 8.190 0.154 0.104 0.423 48 M N 6.355 126.056 119.600 0.169 0.000 2.578 48 M HA 0.744 5.432 4.480 0.147 -0.119 0.321 48 M C -1.716 174.667 176.300 0.138 0.000 1.182 48 M CA -2.380 53.018 55.300 0.163 0.000 0.965 48 M CB 3.127 35.848 32.600 0.201 0.000 1.694 48 M HN 0.789 9.188 8.290 0.182 0.000 0.461 49 E N 1.619 121.884 120.200 0.108 0.000 2.171 49 E HA 0.671 5.242 4.350 0.083 -0.171 0.271 49 E C -2.018 174.586 176.600 0.007 0.000 0.916 49 E CA -2.103 54.336 56.400 0.065 0.000 0.774 49 E CB 3.605 33.326 29.700 0.034 0.000 1.128 49 E HN 0.601 9.028 8.360 0.111 0.000 0.403 50 V N 5.830 125.731 119.914 -0.022 0.000 2.495 50 V HA 0.973 5.189 4.120 -0.399 -0.336 0.298 50 V C -2.478 173.566 176.094 -0.083 0.000 1.031 50 V CA -3.521 58.653 62.300 -0.210 0.000 0.871 50 V CB 3.643 35.297 31.823 -0.281 0.000 0.988 50 V HN 0.913 9.140 8.190 0.062 0.000 0.432 51 E N 9.601 129.714 120.200 -0.146 0.000 2.081 51 E HA 0.538 5.091 4.350 -0.011 -0.210 0.276 51 E C -1.838 174.758 176.600 -0.007 0.000 0.950 51 E CA -1.550 54.821 56.400 -0.048 0.000 0.776 51 E CB 1.444 31.113 29.700 -0.052 0.000 1.094 51 E HN 0.177 8.380 8.360 -0.262 0.000 0.402 52 V N 7.567 127.540 119.914 0.099 0.000 2.444 52 V HA 0.308 4.479 4.120 0.085 0.000 0.294 52 V C -0.516 175.654 176.094 0.126 0.000 1.022 52 V CA -1.874 60.502 62.300 0.127 0.000 0.850 52 V CB 2.259 34.188 31.823 0.177 0.000 0.992 52 V HN 0.862 9.056 8.190 0.163 0.095 0.426 53 D N 6.200 126.654 120.400 0.089 0.000 2.983 53 D HA -0.378 4.297 4.640 0.059 0.000 0.225 53 D C 0.187 176.510 176.300 0.039 0.000 1.174 53 D CA 1.605 55.644 54.000 0.065 0.000 0.831 53 D CB -0.796 40.042 40.800 0.063 0.000 1.104 53 D HN 0.902 9.325 8.370 0.087 0.000 0.421 54 G N -6.085 102.732 108.800 0.027 0.000 2.217 54 G HA2 -0.518 3.438 3.960 -0.006 0.000 0.246 54 G HA3 -0.518 3.439 3.960 -0.004 0.000 0.246 54 G C -0.800 174.081 174.900 -0.032 0.000 0.990 54 G CA -0.022 45.077 45.100 -0.002 0.000 0.627 54 G HN 0.452 8.728 8.290 0.034 0.035 0.522 55 Q N 1.851 121.639 119.800 -0.021 0.000 2.243 55 Q HA 0.064 4.294 4.340 -0.183 0.000 0.252 55 Q C -1.061 174.810 176.000 -0.215 0.000 0.909 55 Q CA -0.801 54.918 55.803 -0.141 0.000 0.922 55 Q CB 1.390 30.071 28.738 -0.096 0.000 1.215 55 Q HN -0.112 7.982 8.270 0.039 0.199 0.427 56 K N 3.359 123.536 120.400 -0.372 0.000 2.240 56 K HA 0.753 5.254 4.320 -0.114 -0.248 0.271 56 K C -0.399 175.910 176.600 -0.486 0.000 1.018 56 K CA -0.716 55.406 56.287 -0.276 0.000 0.874 56 K CB 1.066 33.469 32.500 -0.161 0.000 1.098 56 K HN 0.237 8.256 8.250 -0.386 0.000 0.458 57 F N 4.286 124.222 119.950 -0.023 0.000 2.520 57 F HA 0.306 4.834 4.527 0.001 0.000 0.322 57 F C -0.985 174.823 175.800 0.013 0.000 1.103 57 F CA -1.139 56.860 58.000 -0.002 0.000 0.926 57 F CB 3.620 42.625 39.000 0.007 0.000 1.154 57 F HN 0.864 9.267 8.300 0.173 0.000 0.453 58 Q N 2.194 122.103 119.800 0.181 0.000 2.312 58 Q HA 0.871 5.496 4.340 0.134 -0.205 0.263 58 Q C -0.523 175.567 176.000 0.150 0.000 0.995 58 Q CA -1.290 54.594 55.803 0.134 0.000 0.853 58 Q CB 3.944 32.730 28.738 0.078 0.000 1.300 58 Q HN 0.409 8.782 8.270 0.172 0.000 0.448 59 G N 1.022 109.919 108.800 0.161 0.000 2.563 59 G HA2 0.415 4.459 3.960 0.141 0.000 0.302 59 G HA3 0.415 4.623 3.960 0.240 -0.104 0.302 59 G C -2.970 172.036 174.900 0.176 0.000 1.301 59 G CA -1.194 44.014 45.100 0.180 0.000 0.965 59 G HN 0.618 9.005 8.290 0.162 0.000 0.480 60 A N 0.820 123.714 122.820 0.123 0.000 2.331 60 A HA 1.032 5.662 4.320 0.163 -0.211 0.320 60 A C -0.967 176.698 177.584 0.135 0.000 1.138 60 A CA -2.043 50.061 52.037 0.112 0.000 0.790 60 A CB 2.373 21.394 19.000 0.035 0.000 1.206 60 A HN 0.202 8.387 8.150 0.057 0.000 0.470 61 G N 0.114 109.056 108.800 0.236 0.000 2.727 61 G HA2 0.243 4.340 3.960 0.229 0.000 0.289 61 G HA3 0.243 4.434 3.960 0.386 0.000 0.289 61 G C -1.400 173.630 174.900 0.217 0.000 1.418 61 G CA -0.470 44.797 45.100 0.280 0.000 0.818 61 G HN 0.599 9.040 8.290 0.252 0.000 0.486 62 S N -1.148 114.646 115.700 0.157 0.000 2.607 62 S HA -0.078 4.663 4.470 0.191 -0.156 0.224 62 S C -0.730 173.811 174.600 -0.100 0.000 0.969 62 S CA 1.959 60.225 58.200 0.110 0.000 0.927 62 S CB -0.108 63.141 63.200 0.082 0.000 0.772 62 S HN 0.328 8.747 8.310 0.182 0.000 0.533 63 N N -5.234 113.288 118.700 -0.296 0.000 3.185 63 N HA 0.021 3.333 4.740 -2.380 0.000 0.238 63 N C -0.593 174.589 175.510 -0.546 0.000 1.451 63 N CA -0.736 51.743 53.050 -0.951 0.000 0.888 63 N CB 1.708 39.853 38.487 -0.570 0.000 1.413 63 N HN -0.965 7.290 8.380 -0.076 0.080 0.511 64 K N 0.682 120.752 120.400 -0.551 0.000 2.034 64 K HA -0.462 3.925 4.320 0.111 0.000 0.214 64 K C 1.905 178.485 176.600 -0.034 0.000 1.051 64 K CA 4.888 61.131 56.287 -0.074 0.000 0.931 64 K CB -0.146 32.350 32.500 -0.006 0.000 0.715 64 K HN 0.548 8.279 8.250 -0.865 0.000 0.446 65 K N -1.586 118.760 120.400 -0.089 0.000 2.097 65 K HA -0.240 4.046 4.320 -0.057 0.000 0.205 65 K C 2.677 179.243 176.600 -0.057 0.000 1.050 65 K CA 2.905 59.150 56.287 -0.069 0.000 0.938 65 K CB -0.281 32.169 32.500 -0.083 0.000 0.718 65 K HN -0.357 7.864 8.250 -0.146 -0.058 0.442 66 V N 0.128 120.008 119.914 -0.058 0.000 2.427 66 V HA -0.434 3.614 4.120 -0.120 0.000 0.248 66 V C 1.667 177.784 176.094 0.038 0.000 1.051 66 V CA 3.600 65.871 62.300 -0.049 0.000 1.048 66 V CB -0.774 31.054 31.823 0.009 0.000 0.666 66 V HN -0.079 8.401 8.190 -0.087 -0.343 0.456 67 A N 0.426 123.325 122.820 0.133 0.000 1.930 67 A HA -0.364 4.234 4.320 0.390 -0.044 0.217 67 A C 1.825 179.529 177.584 0.201 0.000 1.175 67 A CA 3.419 55.601 52.037 0.242 0.000 0.627 67 A CB -0.601 18.540 19.000 0.236 0.000 0.815 67 A HN 0.491 8.683 8.150 0.069 0.000 0.443 68 K N -1.661 118.823 120.400 0.139 0.000 2.063 68 K HA -0.425 4.057 4.320 0.270 0.000 0.208 68 K C 2.190 178.868 176.600 0.131 0.000 1.048 68 K CA 3.568 59.960 56.287 0.176 0.000 0.928 68 K CB -0.231 32.323 32.500 0.090 0.000 0.713 68 K HN 0.167 8.475 8.250 0.097 0.000 0.442 69 A N 0.167 122.982 122.820 -0.007 0.000 1.865 69 A HA -0.282 4.006 4.320 -0.053 0.000 0.217 69 A C 2.117 179.644 177.584 -0.095 0.000 1.191 69 A CA 3.216 55.184 52.037 -0.115 0.000 0.623 69 A CB -0.653 18.172 19.000 -0.292 0.000 0.826 69 A HN -0.365 7.670 8.150 -0.035 0.095 0.444 70 Y N -2.178 118.165 120.300 0.072 0.000 2.242 70 Y HA -0.428 4.151 4.550 0.048 0.000 0.291 70 Y C 2.666 178.611 175.900 0.074 0.000 1.137 70 Y CA 3.210 61.348 58.100 0.063 0.000 1.181 70 Y CB -0.698 37.799 38.460 0.061 0.000 0.989 70 Y HN -0.458 7.759 8.280 -0.105 0.000 0.527 71 A N -0.633 122.335 122.820 0.245 0.000 1.908 71 A HA -0.432 4.009 4.320 0.202 0.000 0.218 71 A C 1.570 179.242 177.584 0.147 0.000 1.181 71 A CA 2.947 55.104 52.037 0.200 0.000 0.627 71 A CB -0.882 18.241 19.000 0.206 0.000 0.818 71 A HN 0.307 8.611 8.150 0.255 0.000 0.445 72 A N -1.551 121.362 122.820 0.155 0.000 1.877 72 A HA -0.363 4.021 4.320 0.107 0.000 0.216 72 A C 1.933 179.540 177.584 0.039 0.000 1.186 72 A CA 2.943 55.051 52.037 0.119 0.000 0.620 72 A CB -0.427 18.676 19.000 0.172 0.000 0.822 72 A HN 0.009 8.269 8.150 0.183 0.000 0.443 73 L N -1.878 119.373 121.223 0.047 0.000 2.127 73 L HA -0.419 3.928 4.340 0.013 0.000 0.211 73 L C 2.260 179.119 176.870 -0.018 0.000 1.089 73 L CA 2.935 57.791 54.840 0.027 0.000 0.757 73 L CB -0.509 41.590 42.059 0.066 0.000 0.899 73 L HN 0.100 8.369 8.230 0.065 0.000 0.434 74 A N -1.587 121.226 122.820 -0.010 0.000 1.940 74 A HA -0.324 3.976 4.320 -0.033 0.000 0.219 74 A C 1.037 178.357 177.584 -0.441 0.000 1.176 74 A CA 3.111 55.099 52.037 -0.083 0.000 0.631 74 A CB -1.056 17.984 19.000 0.066 0.000 0.814 74 A HN 0.130 8.219 8.150 0.059 0.096 0.446 75 A N -2.726 119.737 122.820 -0.596 0.000 1.898 75 A HA -0.291 2.802 4.320 -2.045 0.000 0.214 75 A C 1.755 179.092 177.584 -0.411 0.000 1.183 75 A CA 2.391 53.843 52.037 -0.976 0.000 0.622 75 A CB 0.021 18.676 19.000 -0.574 0.000 0.824 75 A HN -0.735 7.131 8.150 -0.306 0.100 0.444 76 L N -1.487 119.658 121.223 -0.130 0.000 1.989 76 L HA -0.485 4.017 4.340 0.270 0.000 0.211 76 L C 2.778 179.647 176.870 -0.001 0.000 1.071 76 L CA 3.339 58.217 54.840 0.063 0.000 0.749 76 L CB -0.430 41.675 42.059 0.077 0.000 0.890 76 L HN 0.387 8.548 8.230 -0.115 0.000 0.431 77 E N -3.116 117.049 120.200 -0.058 0.000 2.333 77 E HA -0.224 4.116 4.350 -0.017 0.000 0.198 77 E C 1.041 177.594 176.600 -0.078 0.000 1.007 77 E CA 2.529 58.900 56.400 -0.048 0.000 0.845 77 E CB -0.537 29.142 29.700 -0.034 0.000 0.766 77 E HN -0.186 8.130 8.360 -0.072 0.000 0.507 78 K N -1.533 118.772 120.400 -0.159 0.000 2.214 78 K HA -0.042 4.228 4.320 -0.082 0.000 0.201 78 K C 1.403 177.891 176.600 -0.187 0.000 1.049 78 K CA 1.131 57.328 56.287 -0.151 0.000 0.978 78 K CB 1.185 33.570 32.500 -0.191 0.000 0.842 78 K HN -0.664 7.276 8.250 -0.228 0.173 0.474 79 L N -3.372 117.662 121.223 -0.315 0.000 2.253 79 L HA -0.070 4.017 4.340 -0.421 0.000 0.205 79 L C 0.647 177.089 176.870 -0.713 0.000 1.078 79 L CA 1.984 56.474 54.840 -0.583 0.000 0.805 79 L CB 1.473 43.011 42.059 -0.869 0.000 0.963 79 L HN -0.058 7.984 8.230 -0.313 0.000 0.459 80 F N -3.066 116.865 119.950 -0.032 0.000 2.679 80 F HA 0.426 4.956 4.527 0.004 0.000 0.354 80 F C -1.253 174.540 175.800 -0.012 0.000 1.423 80 F CA -2.249 55.748 58.000 -0.006 0.000 1.141 80 F CB -0.289 38.719 39.000 0.013 0.000 1.168 80 F HN -0.240 7.888 8.300 -0.104 0.110 0.530 81 P HA 0.034 4.475 4.420 0.035 0.000 0.225 81 P C -0.405 176.925 177.300 0.049 0.000 1.156 81 P CA 0.679 63.804 63.100 0.042 0.000 0.787 81 P CB 0.798 32.501 31.700 0.006 0.000 0.802 82 D N -5.299 115.144 120.400 0.072 0.000 3.059 82 D HA -0.228 4.458 4.640 0.077 0.000 0.220 82 D C -1.163 175.161 176.300 0.039 0.000 1.169 82 D CA 0.803 54.844 54.000 0.068 0.000 0.902 82 D CB 0.148 40.996 40.800 0.079 0.000 1.116 82 D HN 0.168 8.550 8.370 0.084 0.039 0.417 83 T N -2.932 111.638 114.554 0.026 0.000 2.882 83 T HA 0.154 4.514 4.350 0.016 0.000 0.287 83 T C -1.283 173.427 174.700 0.015 0.000 1.014 83 T CA -1.351 60.758 62.100 0.016 0.000 1.049 83 T CB 0.139 69.012 68.868 0.009 0.000 1.001 83 T HN -0.544 7.653 8.240 0.025 0.058 0.525 84 P HA 0.030 4.458 4.420 0.013 0.000 0.300 84 P C -0.698 176.607 177.300 0.008 0.000 1.294 84 P CA -0.518 62.588 63.100 0.011 0.000 0.757 84 P CB 0.229 31.934 31.700 0.010 0.000 1.377 85 L N -4.631 116.596 121.223 0.007 0.000 2.516 85 L HA -0.125 4.218 4.340 0.005 0.000 0.288 85 L C -0.082 176.790 176.870 0.004 0.000 1.246 85 L CA 0.729 55.572 54.840 0.005 0.000 0.844 85 L CB -0.214 41.848 42.059 0.005 0.000 1.106 85 L HN -0.334 7.901 8.230 0.008 0.000 0.509 86 A N 2.152 124.974 122.820 0.003 0.000 2.253 86 A HA 0.202 4.523 4.320 0.002 0.000 0.316 86 A C -0.239 177.346 177.584 0.002 0.000 1.327 86 A CA -0.449 51.589 52.037 0.002 0.000 0.917 86 A CB 0.109 19.109 19.000 0.000 0.000 1.162 86 A HN 0.223 8.374 8.150 0.002 0.000 0.535 87 L N 1.542 122.766 121.223 0.003 0.000 2.354 87 L HA 0.003 4.345 4.340 0.002 0.000 0.212 87 L C -0.162 176.710 176.870 0.003 0.000 1.091 87 L CA 0.073 54.914 54.840 0.003 0.000 0.828 87 L CB 0.627 42.687 42.059 0.003 0.000 0.973 87 L HN 0.450 8.682 8.230 0.003 0.000 0.461 88 D N -0.773 119.629 120.400 0.003 0.000 2.788 88 D HA 0.103 4.745 4.640 0.003 0.000 0.247 88 D C -1.653 174.650 176.300 0.004 0.000 1.236 88 D CA 0.145 54.147 54.000 0.003 0.000 0.898 88 D CB 1.563 42.366 40.800 0.004 0.000 1.401 88 D HN -0.541 7.831 8.370 0.003 0.000 0.549 89 A N 3.395 126.218 122.820 0.005 0.000 2.513 89 A HA 0.272 4.596 4.320 0.008 0.000 0.296 89 A C -0.827 176.762 177.584 0.008 0.000 1.052 89 A CA 0.369 52.409 52.037 0.006 0.000 0.714 89 A CB 1.644 20.646 19.000 0.004 0.000 1.279 89 A HN 0.211 8.364 8.150 0.004 0.000 0.397 90 N N 0.675 119.382 118.700 0.012 0.000 2.322 90 N HA -0.037 4.708 4.740 0.008 0.000 0.186 90 N C 0.301 175.819 175.510 0.014 0.000 1.037 90 N CA 0.567 53.624 53.050 0.012 0.000 0.869 90 N CB 0.213 38.709 38.487 0.015 0.000 1.036 90 N HN 0.106 8.495 8.380 0.015 0.000 0.439 91 K N 0.000 120.414 120.400 0.024 0.000 2.780 91 K HA 0.000 4.330 4.320 0.017 0.000 0.191 91 K CA 0.000 56.304 56.287 0.028 0.000 0.838 91 K CB 0.000 32.518 32.500 0.030 0.000 1.064 91 K HN 0.000 8.268 8.250 0.029 0.000 0.543