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 1x60_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKKTSSSGLY KVQIGAFKVK ANADSLASNA EAKGFDSIVL LKDGLYKVQI DATA SEQUENCE GAFSSKDNAD TLAARAKNAG FDAIVILES 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 L HA 0.000 4.340 4.340 0.001 0.000 0.249 1 L C 0.000 176.871 176.870 0.001 0.000 1.165 1 L CA 0.000 54.841 54.840 0.001 0.000 0.813 1 L CB 0.000 42.060 42.059 0.001 0.000 0.961 2 K N 3.164 123.564 120.400 0.001 0.000 6.357 2 K HA -0.192 4.128 4.320 -0.000 0.000 0.664 2 K C -1.346 175.256 176.600 0.002 0.000 1.803 2 K CA 0.474 56.761 56.287 0.001 0.000 1.595 2 K CB -0.441 32.059 32.500 0.000 0.000 1.816 2 K HN 0.079 8.329 8.250 0.000 0.000 0.323 3 K N 1.670 122.072 120.400 0.003 0.000 2.575 3 K HA 0.128 4.452 4.320 0.005 0.000 0.279 3 K C -0.935 175.669 176.600 0.006 0.000 0.969 3 K CA -0.752 55.538 56.287 0.005 0.000 0.868 3 K CB 2.114 34.617 32.500 0.006 0.000 1.457 3 K HN -0.090 8.161 8.250 0.002 0.000 0.426 4 T N 2.062 116.622 114.554 0.009 0.000 0.593 4 T HA -0.229 4.130 4.350 0.015 0.000 0.768 4 T C -0.644 174.061 174.700 0.008 0.000 0.991 4 T CA 0.314 62.421 62.100 0.012 0.000 4.047 4 T CB 0.186 69.062 68.868 0.014 0.000 2.286 4 T HN 0.113 8.359 8.240 0.010 0.000 0.395 5 S N 2.996 118.702 115.700 0.010 0.000 2.531 5 S HA 0.065 4.536 4.470 0.002 0.000 0.279 5 S C 0.038 174.638 174.600 0.001 0.000 1.305 5 S CA 0.161 58.364 58.200 0.006 0.000 1.058 5 S CB 0.498 63.703 63.200 0.009 0.000 0.899 5 S HN -0.095 8.223 8.310 0.014 0.000 0.493 6 S N 4.453 120.148 115.700 -0.007 0.000 2.438 6 S HA 0.162 4.621 4.470 -0.019 0.000 0.316 6 S C -0.435 174.149 174.600 -0.027 0.000 1.084 6 S CA 0.294 58.483 58.200 -0.018 0.000 1.107 6 S CB 0.714 63.903 63.200 -0.020 0.000 0.981 6 S HN 0.190 8.496 8.310 -0.007 0.000 0.466 7 S N 5.480 121.155 115.700 -0.042 0.000 2.333 7 S HA 0.052 4.492 4.470 -0.050 0.000 0.208 7 S C -1.211 173.329 174.600 -0.099 0.000 0.911 7 S CA 0.561 58.729 58.200 -0.052 0.000 1.075 7 S CB 0.233 63.416 63.200 -0.028 0.000 1.293 7 S HN 0.237 8.518 8.310 -0.048 0.000 0.396 8 G N 4.517 113.240 108.800 -0.129 0.000 2.712 8 G HA2 -0.174 3.834 3.960 -0.178 0.000 0.686 8 G HA3 -0.174 3.632 3.960 -0.256 0.000 0.686 8 G C -2.358 172.348 174.900 -0.325 0.000 1.321 8 G CA -0.420 44.547 45.100 -0.220 0.000 0.813 8 G HN -0.095 8.136 8.290 -0.099 0.000 0.599 9 L N -1.046 119.941 121.223 -0.393 0.000 2.455 9 L HA 0.288 4.391 4.340 -0.394 0.000 0.264 9 L C -1.559 175.074 176.870 -0.395 0.000 0.968 9 L CA -0.395 54.227 54.840 -0.363 0.000 0.827 9 L CB 4.204 46.170 42.059 -0.154 0.000 1.317 9 L HN -0.152 7.876 8.230 -0.338 -0.001 0.407 10 Y N 1.812 122.145 120.300 0.055 0.000 2.434 10 Y HA 0.340 5.080 4.550 0.048 -0.161 0.341 10 Y C -0.638 175.323 175.900 0.102 0.000 0.965 10 Y CA -1.444 56.701 58.100 0.074 0.000 1.205 10 Y CB -0.371 38.142 38.460 0.089 0.000 1.121 10 Y HN 0.278 8.517 8.280 -0.069 0.000 0.507 11 K N 2.189 122.689 120.400 0.167 0.000 2.385 11 K HA 0.809 5.377 4.320 0.128 -0.172 0.248 11 K C -1.242 175.417 176.600 0.099 0.000 0.955 11 K CA -1.942 54.408 56.287 0.105 0.000 0.816 11 K CB 4.512 37.026 32.500 0.022 0.000 1.250 11 K HN 0.063 8.393 8.250 0.133 0.000 0.434 12 V N -0.048 119.915 119.914 0.082 0.000 2.532 12 V HA 0.812 5.192 4.120 0.061 -0.223 0.295 12 V C -0.936 175.184 176.094 0.044 0.000 1.041 12 V CA -1.589 60.746 62.300 0.059 0.000 0.926 12 V CB 1.538 33.384 31.823 0.038 0.000 0.992 12 V HN 0.332 8.567 8.190 0.074 0.000 0.457 13 Q N 5.062 124.887 119.800 0.042 0.000 2.305 13 Q HA 0.612 5.105 4.340 0.039 -0.129 0.271 13 Q C -0.301 175.728 176.000 0.049 0.000 1.046 13 Q CA -1.361 54.463 55.803 0.036 0.000 0.798 13 Q CB 4.008 32.754 28.738 0.012 0.000 1.286 13 Q HN 1.017 9.194 8.270 0.043 0.119 0.435 14 I N -1.094 119.515 120.570 0.064 0.000 4.057 14 I HA 0.726 5.135 4.170 0.104 -0.177 0.334 14 I C -0.613 175.544 176.117 0.068 0.000 1.308 14 I CA -1.557 59.801 61.300 0.097 0.000 1.125 14 I CB 0.980 39.067 38.000 0.144 0.000 1.034 14 I HN 0.149 8.395 8.210 0.060 0.000 0.401 15 G N -2.185 106.608 108.800 -0.011 0.000 2.336 15 G HA2 -0.109 3.722 3.960 -0.216 0.000 0.300 15 G HA3 -0.109 3.751 3.960 -0.167 0.000 0.300 15 G C -3.695 170.993 174.900 -0.353 0.000 1.375 15 G CA 0.284 45.267 45.100 -0.196 0.000 0.885 15 G HN -0.892 7.394 8.290 -0.006 0.000 0.599 16 A N -0.724 121.600 122.820 -0.827 0.000 2.547 16 A HA 1.057 5.309 4.320 -0.298 -0.111 0.297 16 A C -2.013 174.968 177.584 -1.006 0.000 1.056 16 A CA -0.749 50.922 52.037 -0.611 0.000 0.688 16 A CB 2.849 21.695 19.000 -0.257 0.000 1.282 16 A HN 0.056 7.527 8.150 -1.131 0.000 0.400 17 F N -0.507 119.496 119.950 0.089 0.000 2.631 17 F HA 0.360 4.924 4.527 0.061 0.000 0.308 17 F C 0.162 176.038 175.800 0.126 0.000 1.097 17 F CA -1.153 56.892 58.000 0.076 0.000 0.952 17 F CB 3.950 42.972 39.000 0.037 0.000 1.307 17 F HN 0.838 9.129 8.300 0.160 0.104 0.450 18 K N 0.588 121.154 120.400 0.276 0.000 2.360 18 K HA -0.218 4.266 4.320 0.274 0.000 0.201 18 K C -1.120 175.595 176.600 0.192 0.000 1.046 18 K CA 1.922 58.349 56.287 0.234 0.000 0.945 18 K CB 0.031 32.619 32.500 0.147 0.000 0.750 18 K HN 0.173 8.576 8.250 0.256 0.000 0.464 19 V N -2.275 117.700 119.914 0.102 0.000 2.398 19 V HA 0.041 4.061 4.120 -0.167 0.000 0.286 19 V C -0.005 175.900 176.094 -0.314 0.000 1.026 19 V CA -1.352 60.879 62.300 -0.115 0.000 0.868 19 V CB 1.863 33.633 31.823 -0.087 0.000 0.982 19 V HN -0.679 7.566 8.190 0.199 0.064 0.443 20 K N 8.313 128.265 120.400 -0.746 0.000 2.103 20 K HA -0.318 3.505 4.320 -0.828 0.000 0.204 20 K C 1.356 177.767 176.600 -0.315 0.000 1.052 20 K CA 3.443 59.232 56.287 -0.829 0.000 0.945 20 K CB -0.021 31.858 32.500 -1.036 0.000 0.722 20 K HN 0.548 8.357 8.250 -0.735 0.000 0.443 21 A N -1.452 121.219 122.820 -0.248 0.000 1.978 21 A HA -0.186 4.054 4.320 -0.132 0.000 0.220 21 A C 1.724 179.215 177.584 -0.154 0.000 1.170 21 A CA 2.974 54.916 52.037 -0.158 0.000 0.636 21 A CB -1.128 17.793 19.000 -0.132 0.000 0.810 21 A HN 0.358 8.344 8.150 -0.274 0.000 0.448 22 N N -2.396 116.192 118.700 -0.187 0.000 2.300 22 N HA -0.198 4.381 4.740 -0.269 0.000 0.179 22 N C 1.693 177.087 175.510 -0.194 0.000 1.016 22 N CA 3.123 56.009 53.050 -0.274 0.000 0.876 22 N CB -0.330 37.901 38.487 -0.428 0.000 0.979 22 N HN 0.105 8.248 8.380 -0.191 0.123 0.432 23 A N -1.229 121.579 122.820 -0.020 0.000 2.119 23 A HA -0.201 4.291 4.320 0.286 0.000 0.217 23 A C 1.454 179.068 177.584 0.049 0.000 1.153 23 A CA 2.291 54.414 52.037 0.142 0.000 0.692 23 A CB -0.516 18.619 19.000 0.225 0.000 0.799 23 A HN -0.416 7.583 8.150 -0.068 0.111 0.458 24 D N -1.194 119.191 120.400 -0.025 0.000 2.183 24 D HA -0.074 4.563 4.640 -0.005 0.000 0.205 24 D C 2.112 178.383 176.300 -0.049 0.000 0.962 24 D CA 3.156 57.138 54.000 -0.030 0.000 0.849 24 D CB 0.285 41.057 40.800 -0.047 0.000 0.978 24 D HN 0.087 8.260 8.370 -0.066 0.158 0.488 25 S N 0.566 116.220 115.700 -0.077 0.000 2.383 25 S HA -0.262 4.164 4.470 -0.075 0.000 0.227 25 S C 1.868 176.412 174.600 -0.093 0.000 1.026 25 S CA 3.026 61.174 58.200 -0.087 0.000 0.981 25 S CB 0.027 63.160 63.200 -0.110 0.000 0.818 25 S HN -0.691 7.563 8.310 -0.094 0.000 0.472 26 L N 0.855 122.032 121.223 -0.077 0.000 2.005 26 L HA -0.256 4.020 4.340 -0.106 0.000 0.207 26 L C 0.756 177.561 176.870 -0.108 0.000 1.072 26 L CA 2.925 57.726 54.840 -0.064 0.000 0.744 26 L CB -0.292 41.819 42.059 0.086 0.000 0.895 26 L HN -0.651 7.526 8.230 -0.070 0.011 0.433 27 A N -3.299 119.494 122.820 -0.045 0.000 2.076 27 A HA -0.376 3.921 4.320 -0.038 0.000 0.220 27 A C 2.022 179.555 177.584 -0.084 0.000 1.160 27 A CA 2.747 54.758 52.037 -0.044 0.000 0.653 27 A CB -1.074 17.926 19.000 -0.000 0.000 0.801 27 A HN -0.405 7.740 8.150 -0.009 0.000 0.455 28 S N -2.248 113.394 115.700 -0.097 0.000 2.371 28 S HA -0.304 4.121 4.470 -0.075 0.000 0.224 28 S C 1.341 175.849 174.600 -0.153 0.000 1.029 28 S CA 4.389 62.531 58.200 -0.098 0.000 0.978 28 S CB 0.010 63.166 63.200 -0.074 0.000 0.833 28 S HN -0.320 7.780 8.310 -0.088 0.158 0.466 29 N N 1.182 119.732 118.700 -0.250 0.000 2.069 29 N HA -0.294 4.344 4.740 -0.169 0.000 0.191 29 N C 1.679 176.842 175.510 -0.578 0.000 1.031 29 N CA 2.872 55.673 53.050 -0.416 0.000 0.852 29 N CB -0.842 37.231 38.487 -0.691 0.000 1.018 29 N HN -0.648 7.503 8.380 -0.231 0.091 0.423 30 A N -0.385 122.077 122.820 -0.595 0.000 1.902 30 A HA -0.377 3.796 4.320 -0.246 0.000 0.217 30 A C 1.838 179.281 177.584 -0.234 0.000 1.181 30 A CA 2.910 54.779 52.037 -0.279 0.000 0.623 30 A CB -0.693 18.319 19.000 0.020 0.000 0.818 30 A HN -0.541 7.298 8.150 -0.519 0.000 0.443 31 E N 0.023 120.131 120.200 -0.154 0.000 2.130 31 E HA -0.372 4.110 4.350 -0.082 -0.182 0.196 31 E C 1.764 178.267 176.600 -0.162 0.000 0.998 31 E CA 2.869 59.199 56.400 -0.118 0.000 0.806 31 E CB -0.075 29.584 29.700 -0.069 0.000 0.738 31 E HN -0.552 7.633 8.360 -0.147 0.086 0.459 32 A N -0.908 121.826 122.820 -0.143 0.000 1.873 32 A HA -0.223 4.054 4.320 -0.073 0.000 0.218 32 A C 1.949 179.430 177.584 -0.171 0.000 1.193 32 A CA 2.931 54.910 52.037 -0.096 0.000 0.629 32 A CB -0.751 18.247 19.000 -0.004 0.000 0.826 32 A HN -0.436 7.516 8.150 -0.140 0.115 0.447 33 K N -2.893 117.312 120.400 -0.324 0.000 2.209 33 K HA -0.139 4.023 4.320 -0.263 0.000 0.204 33 K C 0.839 177.077 176.600 -0.604 0.000 1.048 33 K CA -0.008 55.946 56.287 -0.556 0.000 0.940 33 K CB 0.147 31.996 32.500 -1.085 0.000 0.729 33 K HN -0.339 7.743 8.250 -0.280 0.000 0.451 34 G N -2.100 106.361 108.800 -0.566 0.000 2.181 34 G HA2 -0.295 3.690 3.960 -0.116 0.000 0.152 34 G HA3 -0.295 3.605 3.960 -0.100 0.000 0.152 34 G C -0.847 174.068 174.900 0.025 0.000 1.026 34 G CA -0.350 44.628 45.100 -0.203 0.000 0.699 34 G HN -0.433 7.364 8.290 -0.576 0.147 0.497 35 F N -0.660 119.336 119.950 0.077 0.000 2.440 35 F HA 0.155 4.747 4.527 0.108 0.000 0.328 35 F C -0.247 175.575 175.800 0.035 0.000 1.070 35 F CA -2.814 55.234 58.000 0.081 0.000 1.011 35 F CB 1.273 40.332 39.000 0.099 0.000 1.226 35 F HN -0.574 7.490 8.300 -0.393 0.000 0.491 36 D N 2.481 123.014 120.400 0.222 0.000 2.453 36 D HA 0.052 4.734 4.640 0.071 0.000 0.223 36 D C -0.555 175.784 176.300 0.065 0.000 1.183 36 D CA -0.061 53.989 54.000 0.083 0.000 0.933 36 D CB -0.188 40.611 40.800 -0.002 0.000 1.038 36 D HN 0.218 8.735 8.370 0.244 0.000 0.513 37 S N 3.168 118.906 115.700 0.063 0.000 2.617 37 S HA 0.789 5.505 4.470 0.059 -0.211 0.269 37 S C -0.320 174.294 174.600 0.023 0.000 1.292 37 S CA -0.586 57.641 58.200 0.045 0.000 1.010 37 S CB 1.738 64.954 63.200 0.027 0.000 0.944 37 S HN -0.159 8.186 8.310 0.058 0.000 0.536 38 I N 0.469 121.054 120.570 0.026 0.000 2.722 38 I HA 0.340 4.523 4.170 0.022 0.000 0.292 38 I C -2.754 173.388 176.117 0.042 0.000 1.267 38 I CA -0.175 61.139 61.300 0.023 0.000 1.036 38 I CB 3.558 41.559 38.000 0.003 0.000 1.281 38 I HN 0.488 8.718 8.210 0.033 0.000 0.423 39 V N 7.499 127.448 119.914 0.059 0.000 2.334 39 V HA 0.917 5.410 4.120 0.110 -0.307 0.281 39 V C -1.136 175.009 176.094 0.085 0.000 1.016 39 V CA -1.260 61.104 62.300 0.107 0.000 0.832 39 V CB 1.271 33.190 31.823 0.159 0.000 0.999 39 V HN -0.005 8.215 8.190 0.050 0.000 0.439 40 L N 9.190 130.437 121.223 0.039 0.000 2.313 40 L HA 0.499 4.815 4.340 -0.040 0.000 0.283 40 L C -2.325 174.442 176.870 -0.172 0.000 1.013 40 L CA -1.433 53.380 54.840 -0.045 0.000 0.816 40 L CB 2.576 44.607 42.059 -0.048 0.000 1.236 40 L HN -0.010 8.250 8.230 0.049 0.000 0.419 41 L N 7.324 128.346 121.223 -0.334 0.000 2.283 41 L HA 0.305 4.172 4.340 -1.014 -0.136 0.287 41 L C -0.680 175.966 176.870 -0.374 0.000 1.073 41 L CA -1.008 53.408 54.840 -0.706 0.000 0.822 41 L CB 0.363 41.868 42.059 -0.923 0.000 1.186 41 L HN 0.348 8.444 8.230 -0.224 0.000 0.436 42 K N 5.669 125.888 120.400 -0.301 0.000 2.132 42 K HA 0.201 4.435 4.320 -0.143 0.000 0.241 42 K C -0.244 176.272 176.600 -0.140 0.000 1.000 42 K CA -1.941 54.246 56.287 -0.166 0.000 0.911 42 K CB 1.605 34.039 32.500 -0.110 0.000 1.093 42 K HN 0.704 8.644 8.250 -0.342 0.105 0.460 43 D N 0.238 120.586 120.400 -0.087 0.000 2.685 43 D HA -0.305 4.299 4.640 -0.060 0.000 0.230 43 D C -0.151 176.127 176.300 -0.037 0.000 1.098 43 D CA 1.832 55.798 54.000 -0.057 0.000 1.246 43 D CB -1.521 39.255 40.800 -0.039 0.000 1.136 43 D HN 0.239 8.562 8.370 -0.077 0.000 0.472 44 G N 0.286 109.064 108.800 -0.036 0.000 2.624 44 G HA2 -0.254 3.722 3.960 0.026 0.000 0.190 44 G HA3 -0.254 3.709 3.960 0.006 0.000 0.190 44 G C -1.938 172.988 174.900 0.042 0.000 1.008 44 G CA 0.068 45.173 45.100 0.008 0.000 0.731 44 G HN 0.601 8.804 8.290 -0.068 0.046 0.478 45 L N -2.296 118.930 121.223 0.005 0.000 2.403 45 L HA 0.571 5.035 4.340 0.206 0.000 0.253 45 L C -2.466 174.411 176.870 0.011 0.000 1.045 45 L CA -1.543 53.347 54.840 0.084 0.000 0.845 45 L CB 3.900 45.984 42.059 0.042 0.000 1.447 45 L HN -0.720 7.375 8.230 -0.057 0.101 0.411 46 Y N -1.747 118.573 120.300 0.033 0.000 2.352 46 Y HA 0.454 5.190 4.550 0.022 -0.173 0.339 46 Y C -0.448 175.462 175.900 0.017 0.000 0.992 46 Y CA -1.171 56.953 58.100 0.040 0.000 1.100 46 Y CB 2.487 40.995 38.460 0.080 0.000 1.192 46 Y HN 0.865 9.231 8.280 0.381 0.143 0.458 47 K N 1.679 122.138 120.400 0.099 0.000 2.156 47 K HA 0.364 4.780 4.320 -0.009 -0.102 0.254 47 K C -1.566 175.080 176.600 0.078 0.000 0.950 47 K CA -1.418 54.891 56.287 0.036 0.000 0.849 47 K CB 2.826 35.316 32.500 -0.017 0.000 1.100 47 K HN 0.807 8.976 8.250 0.051 0.112 0.434 48 V N 2.553 122.502 119.914 0.059 0.000 2.325 48 V HA 0.553 4.926 4.120 0.082 -0.204 0.280 48 V C -1.911 174.211 176.094 0.047 0.000 1.016 48 V CA -1.538 60.809 62.300 0.078 0.000 0.818 48 V CB 0.481 32.382 31.823 0.131 0.000 1.019 48 V HN 0.867 9.064 8.190 0.012 0.000 0.434 49 Q N 8.460 128.282 119.800 0.036 0.000 2.274 49 Q HA 0.663 5.126 4.340 0.033 -0.104 0.260 49 Q C -2.112 173.911 176.000 0.038 0.000 0.974 49 Q CA -1.874 53.946 55.803 0.029 0.000 0.876 49 Q CB 3.764 32.507 28.738 0.009 0.000 1.297 49 Q HN 0.512 8.804 8.270 0.036 0.000 0.446 50 I N -1.528 119.073 120.570 0.051 0.000 2.512 50 I HA 0.673 5.138 4.170 0.075 -0.250 0.287 50 I C -0.705 175.439 176.117 0.044 0.000 1.069 50 I CA -1.949 59.400 61.300 0.082 0.000 1.056 50 I CB 2.564 40.672 38.000 0.180 0.000 1.229 50 I HN 0.744 8.852 8.210 0.048 0.131 0.429 51 G N 3.655 112.460 108.800 0.009 0.000 3.429 51 G HA2 -0.351 3.482 3.960 -0.211 0.000 0.605 51 G HA3 -0.351 3.712 3.960 0.172 0.000 0.605 51 G C -2.189 172.581 174.900 -0.215 0.000 0.973 51 G CA -0.314 44.753 45.100 -0.055 0.000 0.774 51 G HN 0.005 8.200 8.290 0.010 0.101 0.422 52 A N 4.870 127.245 122.820 -0.741 0.000 2.335 52 A HA 0.838 5.234 4.320 -0.135 -0.157 0.304 52 A C -1.426 175.650 177.584 -0.846 0.000 1.118 52 A CA -0.740 51.000 52.037 -0.496 0.000 0.757 52 A CB 2.735 21.585 19.000 -0.250 0.000 1.188 52 A HN -0.128 7.462 8.150 -0.934 0.000 0.460 53 F N 2.071 122.062 119.950 0.069 0.000 2.692 53 F HA 0.376 4.937 4.527 0.057 0.000 0.320 53 F C -0.637 175.246 175.800 0.138 0.000 1.123 53 F CA -1.722 56.328 58.000 0.082 0.000 0.961 53 F CB 1.743 40.784 39.000 0.069 0.000 1.383 53 F HN 0.672 9.159 8.300 0.312 0.000 0.483 54 S N -0.913 114.989 115.700 0.338 0.000 2.496 54 S HA -0.082 4.504 4.470 0.193 0.000 0.224 54 S C -0.498 174.382 174.600 0.468 0.000 0.996 54 S CA 1.697 60.063 58.200 0.277 0.000 0.927 54 S CB 0.480 63.779 63.200 0.165 0.000 0.774 54 S HN 0.176 8.685 8.310 0.332 0.000 0.524 55 S N -1.289 114.633 115.700 0.369 0.000 2.449 55 S HA 0.027 4.560 4.470 0.104 0.000 0.310 55 S C 0.268 174.729 174.600 -0.232 0.000 1.096 55 S CA -0.989 57.262 58.200 0.085 0.000 1.095 55 S CB 1.186 64.371 63.200 -0.024 0.000 1.007 55 S HN -0.596 7.875 8.310 0.339 0.043 0.474 56 K N 8.442 128.136 120.400 -1.177 0.000 2.152 56 K HA -0.398 3.480 4.320 -0.736 0.000 0.206 56 K C 0.392 176.744 176.600 -0.414 0.000 1.048 56 K CA 3.712 59.360 56.287 -1.064 0.000 0.933 56 K CB 0.097 31.839 32.500 -1.263 0.000 0.721 56 K HN 0.610 7.922 8.250 -1.563 0.000 0.447 57 D N -4.970 115.219 120.400 -0.352 0.000 2.190 57 D HA -0.312 4.200 4.640 -0.215 0.000 0.200 57 D C 1.480 177.613 176.300 -0.279 0.000 0.992 57 D CA 3.017 56.867 54.000 -0.249 0.000 0.854 57 D CB -0.829 39.851 40.800 -0.201 0.000 0.936 57 D HN 0.264 8.384 8.370 -0.386 0.018 0.462 58 N N 0.430 118.909 118.700 -0.368 0.000 2.109 58 N HA -0.306 4.033 4.740 -0.667 0.000 0.188 58 N C 2.102 177.320 175.510 -0.486 0.000 1.034 58 N CA 3.074 55.701 53.050 -0.705 0.000 0.846 58 N CB -0.105 37.550 38.487 -1.387 0.000 1.010 58 N HN -0.303 7.744 8.380 -0.312 0.145 0.425 59 A N 1.049 123.792 122.820 -0.129 0.000 1.908 59 A HA -0.315 4.116 4.320 0.185 0.000 0.218 59 A C 1.816 179.370 177.584 -0.050 0.000 1.181 59 A CA 2.959 55.031 52.037 0.060 0.000 0.627 59 A CB -0.621 18.478 19.000 0.166 0.000 0.818 59 A HN -0.645 7.461 8.150 -0.073 0.000 0.445 60 D N -1.871 118.469 120.400 -0.100 0.000 2.084 60 D HA -0.273 4.331 4.640 -0.060 0.000 0.194 60 D C 2.539 178.775 176.300 -0.107 0.000 0.990 60 D CA 3.572 57.516 54.000 -0.092 0.000 0.826 60 D CB -0.558 40.178 40.800 -0.106 0.000 0.971 60 D HN 0.224 8.507 8.370 -0.132 0.008 0.453 61 T N 0.914 115.379 114.554 -0.148 0.000 2.759 61 T HA -0.326 3.965 4.350 -0.099 0.000 0.269 61 T C 2.294 176.898 174.700 -0.161 0.000 1.042 61 T CA 3.379 65.395 62.100 -0.139 0.000 1.140 61 T CB -0.433 68.337 68.868 -0.164 0.000 0.864 61 T HN -0.470 7.662 8.240 -0.181 0.000 0.455 62 L N 1.415 122.503 121.223 -0.224 0.000 2.005 62 L HA -0.216 3.760 4.340 -0.607 0.000 0.207 62 L C 1.531 178.208 176.870 -0.322 0.000 1.072 62 L CA 2.147 56.743 54.840 -0.406 0.000 0.744 62 L CB -1.409 40.468 42.059 -0.303 0.000 0.895 62 L HN -0.306 7.699 8.230 -0.207 0.101 0.433 63 A N -0.485 122.248 122.820 -0.145 0.000 1.859 63 A HA -0.479 3.824 4.320 -0.029 0.000 0.217 63 A C 1.614 179.189 177.584 -0.015 0.000 1.198 63 A CA 3.339 55.347 52.037 -0.050 0.000 0.629 63 A CB -0.871 18.120 19.000 -0.015 0.000 0.830 63 A HN 0.572 8.539 8.150 -0.118 0.112 0.446 64 A N -2.111 120.692 122.820 -0.029 0.000 1.948 64 A HA -0.435 3.886 4.320 0.002 0.000 0.220 64 A C 1.750 179.344 177.584 0.016 0.000 1.177 64 A CA 3.120 55.152 52.037 -0.008 0.000 0.636 64 A CB -0.830 18.157 19.000 -0.022 0.000 0.815 64 A HN 0.122 8.242 8.150 -0.049 0.000 0.449 65 R N -1.211 119.300 120.500 0.019 0.000 2.096 65 R HA -0.322 4.083 4.340 0.108 0.000 0.235 65 R C 2.197 178.635 176.300 0.230 0.000 1.127 65 R CA 3.001 59.179 56.100 0.131 0.000 0.968 65 R CB -0.066 30.352 30.300 0.196 0.000 0.861 65 R HN -0.434 7.704 8.270 -0.042 0.106 0.440 66 A N -0.488 122.480 122.820 0.247 0.000 1.902 66 A HA -0.312 4.447 4.320 0.732 0.000 0.217 66 A C 1.781 179.424 177.584 0.098 0.000 1.181 66 A CA 3.358 55.649 52.037 0.424 0.000 0.623 66 A CB -0.638 18.640 19.000 0.463 0.000 0.818 66 A HN 0.273 8.363 8.150 0.096 0.118 0.443 67 K N -1.298 119.140 120.400 0.063 0.000 2.026 67 K HA -0.274 4.311 4.320 0.013 -0.257 0.208 67 K C 2.500 179.055 176.600 -0.074 0.000 1.048 67 K CA 3.229 59.516 56.287 0.000 0.000 0.929 67 K CB -0.000 32.509 32.500 0.015 0.000 0.713 67 K HN 0.004 8.218 8.250 0.078 0.083 0.439 68 N N -2.731 115.937 118.700 -0.053 0.000 2.309 68 N HA -0.229 4.471 4.740 -0.067 0.000 0.182 68 N C 0.829 176.246 175.510 -0.154 0.000 1.018 68 N CA 2.131 55.139 53.050 -0.070 0.000 0.876 68 N CB 0.178 38.652 38.487 -0.021 0.000 0.972 68 N HN -0.206 8.169 8.380 -0.009 0.000 0.434 69 A N -3.256 119.412 122.820 -0.254 0.000 2.067 69 A HA -0.019 4.121 4.320 -0.301 0.000 0.217 69 A C 0.066 177.059 177.584 -0.985 0.000 1.156 69 A CA 0.656 52.375 52.037 -0.530 0.000 0.683 69 A CB 0.526 19.238 19.000 -0.480 0.000 0.808 69 A HN -0.133 7.676 8.150 -0.161 0.244 0.455 70 G N -4.280 104.019 108.800 -0.835 0.000 2.145 70 G HA2 -0.175 3.624 3.960 -0.269 0.000 0.145 70 G HA3 -0.175 3.480 3.960 -0.509 0.000 0.145 70 G C -0.807 173.864 174.900 -0.380 0.000 1.017 70 G CA -0.217 44.544 45.100 -0.566 0.000 0.682 70 G HN -0.498 7.298 8.290 -0.563 0.156 0.504 71 F N -2.456 117.546 119.950 0.087 0.000 2.576 71 F HA 0.327 4.908 4.527 0.090 0.000 0.313 71 F C -2.162 173.690 175.800 0.086 0.000 1.078 71 F CA -2.896 55.163 58.000 0.098 0.000 0.921 71 F CB 2.719 41.797 39.000 0.131 0.000 1.232 71 F HN 0.014 7.935 8.300 -0.451 0.108 0.459 72 D N 1.779 122.336 120.400 0.262 0.000 2.631 72 D HA 0.082 4.795 4.640 0.123 0.000 0.227 72 D C -1.106 175.281 176.300 0.145 0.000 1.146 72 D CA -1.359 52.735 54.000 0.157 0.000 1.009 72 D CB -0.342 40.529 40.800 0.119 0.000 1.057 72 D HN 0.550 9.094 8.370 0.289 0.000 0.509 73 A N 3.564 126.478 122.820 0.155 0.000 2.354 73 A HA 0.191 4.663 4.320 0.114 -0.084 0.269 73 A C -0.840 176.783 177.584 0.066 0.000 1.109 73 A CA -0.646 51.461 52.037 0.117 0.000 0.800 73 A CB 1.196 20.272 19.000 0.127 0.000 1.045 73 A HN -0.586 7.628 8.150 0.172 0.039 0.489 74 I N -2.392 118.208 120.570 0.050 0.000 2.828 74 I HA 0.488 4.676 4.170 0.031 0.000 0.302 74 I C -2.604 173.536 176.117 0.038 0.000 1.101 74 I CA -1.820 59.501 61.300 0.036 0.000 1.031 74 I CB 3.778 41.795 38.000 0.029 0.000 1.231 74 I HN 0.584 8.775 8.210 0.053 0.051 0.427 75 V N 3.374 123.312 119.914 0.039 0.000 2.427 75 V HA 0.642 4.997 4.120 0.072 -0.191 0.286 75 V C -0.725 175.412 176.094 0.073 0.000 1.034 75 V CA -0.616 61.722 62.300 0.063 0.000 0.893 75 V CB 1.334 33.193 31.823 0.060 0.000 0.982 75 V HN 0.152 8.361 8.190 0.031 0.000 0.452 76 I N 7.639 128.261 120.570 0.087 0.000 2.619 76 I HA 0.386 4.598 4.170 0.069 0.000 0.292 76 I C -2.658 173.504 176.117 0.076 0.000 1.100 76 I CA -1.774 59.568 61.300 0.069 0.000 1.043 76 I CB 4.399 42.416 38.000 0.030 0.000 1.239 76 I HN 0.519 8.787 8.210 0.096 0.000 0.420 77 L N 8.530 129.788 121.223 0.058 0.000 2.270 77 L HA 0.670 5.209 4.340 -0.114 -0.268 0.286 77 L C -1.290 175.534 176.870 -0.076 0.000 1.059 77 L CA -0.901 53.917 54.840 -0.036 0.000 0.839 77 L CB 0.270 42.338 42.059 0.014 0.000 1.221 77 L HN 0.358 8.626 8.230 0.063 0.000 0.431 78 E N 7.766 127.902 120.200 -0.107 0.000 2.156 78 E HA 0.276 4.589 4.350 -0.062 0.000 0.279 78 E C -1.317 175.219 176.600 -0.106 0.000 0.965 78 E CA -0.955 55.395 56.400 -0.084 0.000 0.789 78 E CB 2.233 31.895 29.700 -0.063 0.000 1.098 78 E HN 0.467 8.747 8.360 -0.133 0.000 0.397 79 S N 0.000 115.652 115.700 -0.080 0.000 2.498 79 S HA 0.000 4.475 4.470 -0.094 -0.061 0.327 79 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 79 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 79 S HN 0.000 8.272 8.310 -0.063 0.000 0.517