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 2kax_1_A DATA FIRST_RESID 1 DATA SEQUENCE METPLEKALT TMVTTFHKYS GREGSKLTLS RKELKELIKK ELCLGEMKES DATA SEQUENCE SIDDLMKSLD KNSDQEIDFK EYSVFLTMLC MAYNDFFLED NK 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 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 E N -2.228 117.969 120.200 -0.004 0.000 3.855 2 E HA -0.187 4.162 4.350 -0.002 0.000 0.341 2 E C -1.001 175.597 176.600 -0.003 0.000 0.773 2 E CA 0.827 57.225 56.400 -0.003 0.000 1.318 2 E CB -2.784 26.914 29.700 -0.003 0.000 1.664 2 E HN 0.296 9.092 8.360 -0.004 -0.439 0.388 3 T N -2.951 111.600 114.554 -0.005 0.000 2.904 3 T HA 0.395 4.742 4.350 -0.006 0.000 0.290 3 T C 0.053 174.750 174.700 -0.004 0.000 1.018 3 T CA -3.565 58.532 62.100 -0.006 0.000 1.075 3 T CB 1.452 70.315 68.868 -0.008 0.000 0.986 3 T HN -0.626 7.559 8.240 -0.005 0.052 0.523 4 P HA -0.042 4.378 4.420 0.000 0.000 0.217 4 P C 1.590 178.889 177.300 -0.002 0.000 1.154 4 P CA 2.104 65.202 63.100 -0.003 0.000 0.841 4 P CB 0.042 31.739 31.700 -0.005 0.000 0.788 5 L N -0.704 120.515 121.223 -0.006 0.000 2.131 5 L HA -0.186 4.153 4.340 -0.003 0.000 0.210 5 L C 1.626 178.495 176.870 -0.002 0.000 1.092 5 L CA 2.488 57.325 54.840 -0.005 0.000 0.759 5 L CB -0.399 41.653 42.059 -0.012 0.000 0.903 5 L HN -0.403 7.822 8.230 -0.009 0.000 0.435 6 E N -1.039 119.159 120.200 -0.004 0.000 2.130 6 E HA -0.464 3.882 4.350 -0.007 0.000 0.196 6 E C 1.826 178.431 176.600 0.009 0.000 0.998 6 E CA 3.541 59.940 56.400 -0.002 0.000 0.806 6 E CB -0.313 29.384 29.700 -0.005 0.000 0.738 6 E HN -0.217 8.139 8.360 -0.006 0.000 0.459 7 K N -2.266 118.141 120.400 0.011 0.000 2.228 7 K HA -0.146 4.188 4.320 0.022 0.000 0.202 7 K C 2.252 178.870 176.600 0.031 0.000 1.051 7 K CA 1.247 57.545 56.287 0.020 0.000 0.960 7 K CB -0.991 31.519 32.500 0.015 0.000 0.743 7 K HN -0.532 7.606 8.250 0.007 0.116 0.458 8 A N 1.392 124.227 122.820 0.026 0.000 1.855 8 A HA -0.192 4.152 4.320 0.039 0.000 0.215 8 A C 2.168 179.785 177.584 0.054 0.000 1.191 8 A CA 3.171 55.228 52.037 0.034 0.000 0.613 8 A CB -0.776 18.235 19.000 0.019 0.000 0.829 8 A HN -0.399 7.673 8.150 0.016 0.088 0.442 9 L N -2.236 119.013 121.223 0.044 0.000 2.046 9 L HA -0.276 4.123 4.340 0.098 0.000 0.208 9 L C 2.521 179.445 176.870 0.090 0.000 1.077 9 L CA 3.151 58.027 54.840 0.060 0.000 0.747 9 L CB -1.317 40.743 42.059 0.001 0.000 0.896 9 L HN 0.223 8.468 8.230 0.024 0.000 0.432 10 T N 1.809 116.400 114.554 0.062 0.000 2.653 10 T HA -0.462 3.928 4.350 0.067 0.000 0.268 10 T C 2.077 176.844 174.700 0.111 0.000 1.035 10 T CA 5.439 67.582 62.100 0.071 0.000 1.154 10 T CB -0.242 68.651 68.868 0.042 0.000 0.862 10 T HN 0.537 8.690 8.240 0.039 0.110 0.441 11 T N 4.493 119.110 114.554 0.106 0.000 2.708 11 T HA -0.456 3.962 4.350 0.114 0.000 0.266 11 T C 1.857 176.676 174.700 0.199 0.000 1.037 11 T CA 4.833 67.008 62.100 0.125 0.000 1.146 11 T CB -0.168 68.756 68.868 0.093 0.000 0.865 11 T HN -0.294 7.995 8.240 0.082 0.000 0.435 12 M N 1.215 120.953 119.600 0.229 0.000 2.117 12 M HA -0.307 4.373 4.480 0.332 0.000 0.262 12 M C 2.766 179.431 176.300 0.609 0.000 1.065 12 M CA 4.564 60.080 55.300 0.360 0.000 1.114 12 M CB 0.347 33.120 32.600 0.288 0.000 1.361 12 M HN -0.086 8.309 8.290 0.174 0.000 0.408 13 V N -3.600 116.638 119.914 0.540 0.000 2.548 13 V HA -0.406 4.244 4.120 0.883 0.000 0.249 13 V C 1.564 177.923 176.094 0.441 0.000 1.055 13 V CA 4.028 66.657 62.300 0.548 0.000 1.065 13 V CB -0.535 31.439 31.823 0.251 0.000 0.681 13 V HN 0.609 8.913 8.190 0.368 0.106 0.462 14 T N 3.882 118.613 114.554 0.296 0.000 2.812 14 T HA -0.284 4.174 4.350 0.179 0.000 0.264 14 T C 1.805 176.658 174.700 0.255 0.000 1.042 14 T CA 5.388 67.616 62.100 0.213 0.000 1.140 14 T CB 0.151 69.091 68.868 0.120 0.000 0.870 14 T HN 0.126 8.520 8.240 0.257 0.000 0.445 15 T N 0.691 115.415 114.554 0.283 0.000 2.915 15 T HA -0.296 4.186 4.350 0.220 0.000 0.269 15 T C 1.127 176.023 174.700 0.328 0.000 1.071 15 T CA 3.310 65.581 62.100 0.285 0.000 1.132 15 T CB -0.031 69.007 68.868 0.283 0.000 0.878 15 T HN -0.071 8.340 8.240 0.286 0.000 0.479 16 F N 2.379 122.443 119.950 0.191 0.000 2.113 16 F HA -0.368 4.065 4.527 -0.158 0.000 0.297 16 F C 1.206 177.101 175.800 0.159 0.000 1.103 16 F CA 3.228 61.258 58.000 0.050 0.000 1.248 16 F CB 0.715 39.769 39.000 0.090 0.000 0.999 16 F HN -0.284 8.362 8.300 0.577 0.000 0.475 17 H N 1.006 120.256 119.070 0.301 0.000 2.518 17 H HA -0.123 4.520 4.556 0.145 0.000 0.289 17 H C 2.728 178.063 175.328 0.012 0.000 1.051 17 H CA 2.975 59.115 56.048 0.153 0.000 1.280 17 H CB -0.085 29.780 29.762 0.173 0.000 1.380 17 H HN 0.076 8.605 8.280 0.596 0.109 0.566 18 K N -1.066 119.409 120.400 0.125 0.000 2.360 18 K HA -0.299 3.973 4.320 -0.081 0.000 0.201 18 K C 0.604 176.925 176.600 -0.466 0.000 1.046 18 K CA 2.046 58.252 56.287 -0.134 0.000 0.945 18 K CB -0.064 32.354 32.500 -0.136 0.000 0.750 18 K HN -0.350 7.898 8.250 0.205 0.125 0.464 19 Y N -6.053 114.133 120.300 -0.189 0.000 2.512 19 Y HA 0.035 4.473 4.550 -0.186 0.000 0.268 19 Y C 0.252 175.951 175.900 -0.336 0.000 1.102 19 Y CA 1.079 59.018 58.100 -0.268 0.000 1.261 19 Y CB 2.885 41.142 38.460 -0.338 0.000 1.250 19 Y HN -0.414 7.679 8.280 -0.037 0.165 0.506 20 S N -1.012 114.507 115.700 -0.303 0.000 2.421 20 S HA -0.039 4.285 4.470 -0.242 0.000 0.224 20 S C 2.094 176.535 174.600 -0.265 0.000 1.035 20 S CA 2.126 60.151 58.200 -0.292 0.000 0.953 20 S CB 0.462 63.471 63.200 -0.318 0.000 0.810 20 S HN 0.231 8.340 8.310 -0.334 0.000 0.497 21 G N 0.268 108.800 108.800 -0.447 0.000 2.990 21 G HA2 -0.087 3.644 3.960 -0.381 0.000 0.206 21 G HA3 -0.087 nan 3.960 nan 0.000 0.206 21 G C 0.199 174.943 174.900 -0.260 0.000 1.169 21 G CA 0.598 45.305 45.100 -0.654 0.000 0.819 21 G HN -0.317 7.604 8.290 -0.434 0.108 0.517 22 R N -1.812 118.583 120.500 -0.175 0.000 2.161 22 R HA -0.097 4.196 4.340 -0.078 0.000 0.213 22 R C 0.339 176.594 176.300 -0.075 0.000 1.055 22 R CA 1.455 57.494 56.100 -0.101 0.000 0.996 22 R CB 0.397 30.640 30.300 -0.095 0.000 0.901 22 R HN 0.077 8.132 8.270 -0.195 0.097 0.456 23 E N -2.755 117.395 120.200 -0.084 0.000 2.437 23 E HA 0.257 4.584 4.350 -0.040 0.000 0.253 23 E C 0.270 176.846 176.600 -0.039 0.000 0.905 23 E CA -1.008 55.360 56.400 -0.053 0.000 0.871 23 E CB 1.642 31.310 29.700 -0.053 0.000 1.649 23 E HN -0.487 7.747 8.360 -0.118 0.055 0.422 24 G N -1.093 107.694 108.800 -0.020 0.000 3.026 24 G HA2 -0.032 3.923 3.960 -0.010 0.000 0.208 24 G HA3 -0.032 nan 3.960 nan 0.000 0.208 24 G C -0.793 174.111 174.900 0.007 0.000 1.169 24 G CA 0.332 45.430 45.100 -0.005 0.000 0.788 24 G HN 0.304 8.582 8.290 -0.020 0.000 0.533 25 S N -1.592 114.112 115.700 0.007 0.000 2.548 25 S HA 0.187 4.685 4.470 0.046 0.000 0.276 25 S C -0.592 174.036 174.600 0.047 0.000 1.129 25 S CA -1.189 57.035 58.200 0.039 0.000 0.931 25 S CB 0.890 64.125 63.200 0.059 0.000 1.068 25 S HN -0.644 7.580 8.310 -0.013 0.078 0.480 26 K N 3.192 123.647 120.400 0.092 0.000 2.358 26 K HA 0.150 4.506 4.320 0.060 0.000 0.200 26 K C 0.452 177.267 176.600 0.358 0.000 1.030 26 K CA 0.412 56.782 56.287 0.138 0.000 1.097 26 K CB 0.657 33.209 32.500 0.087 0.000 0.862 26 K HN 0.483 8.789 8.250 0.094 0.000 0.534 27 L N -2.720 118.694 121.223 0.319 0.000 2.556 27 L HA 0.151 4.678 4.340 0.313 0.000 0.226 27 L C -0.637 176.509 176.870 0.460 0.000 1.089 27 L CA 0.310 55.348 54.840 0.330 0.000 0.864 27 L CB 0.827 42.972 42.059 0.145 0.000 1.067 27 L HN -0.616 7.741 8.230 0.212 0.000 0.477 28 T N -5.117 109.679 114.554 0.402 0.000 2.905 28 T HA 0.902 5.674 4.350 0.446 -0.154 0.283 28 T C -1.212 173.600 174.700 0.185 0.000 1.031 28 T CA -2.029 60.269 62.100 0.329 0.000 1.002 28 T CB 3.226 72.196 68.868 0.171 0.000 1.200 28 T HN -0.472 7.942 8.240 0.291 0.000 0.560 29 L N -6.271 115.000 121.223 0.079 0.000 3.140 29 L HA 0.569 4.893 4.340 -0.026 0.000 0.297 29 L C -2.454 174.407 176.870 -0.015 0.000 0.958 29 L CA -0.932 53.883 54.840 -0.041 0.000 1.030 29 L CB 1.525 43.468 42.059 -0.194 0.000 1.612 29 L HN 0.023 8.332 8.230 0.133 0.000 0.363 30 S N -2.560 113.117 115.700 -0.039 0.000 2.601 30 S HA 0.458 5.134 4.470 0.001 -0.206 0.271 30 S C 1.735 176.322 174.600 -0.021 0.000 1.305 30 S CA -1.034 57.154 58.200 -0.020 0.000 1.022 30 S CB 2.009 65.196 63.200 -0.022 0.000 0.940 30 S HN 0.056 8.329 8.310 -0.062 0.000 0.525 31 R N 3.520 124.023 120.500 0.004 0.000 2.103 31 R HA -0.427 3.934 4.340 0.036 0.000 0.242 31 R C 2.219 178.519 176.300 0.001 0.000 1.142 31 R CA 2.574 58.685 56.100 0.018 0.000 0.960 31 R CB -1.093 29.223 30.300 0.026 0.000 0.858 31 R HN 0.390 8.666 8.270 0.011 0.000 0.439 32 K N -0.811 119.581 120.400 -0.013 0.000 2.059 32 K HA -0.337 4.123 4.320 -0.009 -0.146 0.212 32 K C 2.406 178.970 176.600 -0.060 0.000 1.050 32 K CA 3.712 59.986 56.287 -0.023 0.000 0.927 32 K CB -0.214 32.274 32.500 -0.019 0.000 0.714 32 K HN 0.253 8.401 8.250 -0.010 0.096 0.447 33 E N -1.456 118.687 120.200 -0.096 0.000 2.122 33 E HA -0.149 4.109 4.350 -0.153 0.000 0.190 33 E C 2.102 178.505 176.600 -0.329 0.000 0.977 33 E CA 2.312 58.608 56.400 -0.173 0.000 0.820 33 E CB -0.221 29.403 29.700 -0.126 0.000 0.770 33 E HN -0.787 7.508 8.360 -0.079 0.018 0.462 34 L N 1.075 122.136 121.223 -0.271 0.000 2.043 34 L HA -0.399 3.649 4.340 -0.487 0.000 0.212 34 L C 1.231 177.957 176.870 -0.241 0.000 1.075 34 L CA 3.618 58.278 54.840 -0.299 0.000 0.752 34 L CB -0.276 41.712 42.059 -0.120 0.000 0.891 34 L HN -0.457 7.663 8.230 -0.184 0.000 0.432 35 K N -1.848 118.494 120.400 -0.097 0.000 2.063 35 K HA -0.486 3.845 4.320 0.019 0.000 0.208 35 K C 2.061 178.576 176.600 -0.142 0.000 1.048 35 K CA 3.767 60.033 56.287 -0.035 0.000 0.928 35 K CB -0.380 32.152 32.500 0.053 0.000 0.713 35 K HN -0.550 7.669 8.250 -0.052 0.000 0.442 36 E N -0.481 119.597 120.200 -0.203 0.000 2.046 36 E HA -0.267 4.007 4.350 -0.126 0.000 0.190 36 E C 2.116 178.494 176.600 -0.371 0.000 0.982 36 E CA 2.555 58.822 56.400 -0.221 0.000 0.800 36 E CB -0.430 29.162 29.700 -0.179 0.000 0.756 36 E HN -0.795 7.335 8.360 -0.205 0.107 0.449 37 L N 0.795 121.568 121.223 -0.749 0.000 1.997 37 L HA -0.335 3.296 4.340 -1.181 0.000 0.216 37 L C 1.555 178.219 176.870 -0.344 0.000 1.074 37 L CA 3.349 57.644 54.840 -0.909 0.000 0.763 37 L CB -0.528 40.865 42.059 -1.111 0.000 0.890 37 L HN 0.166 7.916 8.230 -0.800 0.000 0.434 38 I N -1.275 119.120 120.570 -0.291 0.000 2.127 38 I HA -0.638 3.453 4.170 -0.132 0.000 0.241 38 I C 2.189 178.225 176.117 -0.135 0.000 1.075 38 I CA 4.333 65.506 61.300 -0.211 0.000 1.334 38 I CB -0.425 37.337 38.000 -0.398 0.000 1.040 38 I HN -0.066 7.936 8.210 -0.346 0.000 0.405 39 K N -2.340 117.988 120.400 -0.120 0.000 2.365 39 K HA -0.140 4.152 4.320 -0.048 0.000 0.199 39 K C 2.077 178.659 176.600 -0.030 0.000 1.045 39 K CA 1.285 57.537 56.287 -0.058 0.000 0.962 39 K CB -0.633 31.845 32.500 -0.037 0.000 0.759 39 K HN -0.593 7.569 8.250 -0.147 0.000 0.469 40 K N -1.519 118.865 120.400 -0.026 0.000 2.029 40 K HA -0.143 4.194 4.320 0.029 0.000 0.205 40 K C 1.776 178.403 176.600 0.045 0.000 1.042 40 K CA 1.983 58.290 56.287 0.033 0.000 0.949 40 K CB 0.276 32.841 32.500 0.108 0.000 0.740 40 K HN -0.257 7.928 8.250 -0.073 0.022 0.442 41 E N -3.778 116.453 120.200 0.053 0.000 2.435 41 E HA -0.060 4.338 4.350 0.079 0.000 0.195 41 E C 0.955 177.582 176.600 0.044 0.000 1.029 41 E CA -0.029 56.415 56.400 0.074 0.000 0.865 41 E CB 0.781 30.555 29.700 0.123 0.000 0.833 41 E HN 0.011 8.384 8.360 0.022 0.000 0.510 42 L N -0.084 121.148 121.223 0.015 0.000 2.427 42 L HA 0.225 4.574 4.340 0.015 0.000 0.264 42 L C -1.440 175.422 176.870 -0.012 0.000 0.989 42 L CA -1.035 53.808 54.840 0.006 0.000 0.865 42 L CB 1.500 43.563 42.059 0.007 0.000 1.209 42 L HN -0.373 7.818 8.230 -0.003 0.038 0.430 43 C N 5.500 124.790 119.300 -0.016 0.000 2.663 43 C HA -0.232 4.322 4.460 -0.025 -0.110 0.398 43 C C -0.179 174.773 174.990 -0.064 0.000 1.356 43 C CA 2.185 61.184 59.018 -0.032 0.000 1.629 43 C CB -0.984 26.739 27.740 -0.029 0.000 2.402 43 C HN 0.502 8.727 8.230 -0.008 0.000 0.598 44 L N 3.380 124.567 121.223 -0.060 0.000 2.824 44 L HA 0.212 4.440 4.340 -0.186 0.000 0.284 44 L C -0.329 176.518 176.870 -0.039 0.000 1.031 44 L CA 0.087 54.871 54.840 -0.093 0.000 1.226 44 L CB 1.914 43.952 42.059 -0.034 0.000 2.283 44 L HN -0.168 8.145 8.230 -0.036 -0.105 0.569 45 G N -2.315 106.482 108.800 -0.004 0.000 3.581 45 G HA2 -0.012 4.075 3.960 0.010 0.000 0.255 45 G HA3 -0.012 nan 3.960 nan 0.000 0.255 45 G C -0.853 174.050 174.900 0.004 0.000 1.121 45 G CA 0.622 45.732 45.100 0.016 0.000 1.739 45 G HN 0.399 8.684 8.290 -0.008 0.000 0.646 46 E N 0.335 120.530 120.200 -0.008 0.000 2.090 46 E HA -0.064 4.285 4.350 -0.002 0.000 0.208 46 E C -0.374 176.215 176.600 -0.018 0.000 1.032 46 E CA 1.199 57.593 56.400 -0.010 0.000 1.430 46 E CB -0.740 28.953 29.700 -0.011 0.000 3.680 46 E HN -0.229 8.025 8.360 -0.019 0.095 1.007 47 M N -0.892 118.686 119.600 -0.037 0.000 2.200 47 M HA -0.136 4.326 4.480 -0.030 0.000 0.265 47 M C 0.475 176.758 176.300 -0.028 0.000 1.066 47 M CA 2.134 57.407 55.300 -0.045 0.000 1.127 47 M CB 0.480 33.024 32.600 -0.094 0.000 1.379 47 M HN -0.243 8.018 8.290 -0.049 0.000 0.420 48 K N -2.503 117.887 120.400 -0.017 0.000 2.466 48 K HA 0.185 4.518 4.320 0.022 0.000 0.260 48 K C -2.104 174.518 176.600 0.036 0.000 1.011 48 K CA -1.076 55.223 56.287 0.020 0.000 0.871 48 K CB 2.097 34.623 32.500 0.044 0.000 1.404 48 K HN -0.402 7.907 8.250 -0.023 -0.072 0.450 49 E N -0.650 119.579 120.200 0.049 0.000 3.769 49 E HA 0.025 4.401 4.350 0.043 0.000 0.265 49 E C -0.416 176.212 176.600 0.048 0.000 1.260 49 E CA 0.640 57.065 56.400 0.042 0.000 1.835 49 E CB 0.084 29.800 29.700 0.026 0.000 1.819 49 E HN 0.278 8.673 8.360 0.059 0.000 0.824 50 S N 2.596 118.321 115.700 0.041 0.000 2.515 50 S HA -0.139 4.347 4.470 0.027 0.000 0.285 50 S C 1.259 175.885 174.600 0.043 0.000 1.265 50 S CA 1.177 59.397 58.200 0.033 0.000 1.079 50 S CB 0.022 63.236 63.200 0.023 0.000 0.877 50 S HN 0.009 8.341 8.310 0.036 0.000 0.493 51 S N 4.100 119.820 115.700 0.034 0.000 1.620 51 S HA -0.445 4.032 4.470 0.013 0.000 0.239 51 S C 0.801 175.433 174.600 0.054 0.000 0.823 51 S CA 2.110 60.329 58.200 0.031 0.000 1.359 51 S CB -1.759 61.458 63.200 0.029 0.000 1.678 51 S HN 0.575 8.900 8.310 0.025 0.000 0.521 52 I N 0.326 120.953 120.570 0.095 0.000 2.264 52 I HA -0.363 3.928 4.170 0.202 0.000 0.248 52 I C 0.583 176.775 176.117 0.126 0.000 1.111 52 I CA 2.549 63.939 61.300 0.150 0.000 1.382 52 I CB -0.080 38.018 38.000 0.163 0.000 1.060 52 I HN -0.599 7.573 8.210 0.092 0.094 0.418 53 D N -1.540 118.907 120.400 0.078 0.000 2.178 53 D HA -0.343 4.336 4.640 0.066 0.000 0.202 53 D C 1.506 177.829 176.300 0.037 0.000 0.974 53 D CA 3.798 57.832 54.000 0.056 0.000 0.841 53 D CB 0.053 40.876 40.800 0.038 0.000 0.953 53 D HN -0.184 8.210 8.370 0.067 0.016 0.478 54 D N -0.229 120.182 120.400 0.017 0.000 2.162 54 D HA -0.102 4.533 4.640 -0.008 0.000 0.205 54 D C 2.039 178.309 176.300 -0.050 0.000 0.964 54 D CA 2.643 56.635 54.000 -0.014 0.000 0.847 54 D CB 0.384 41.168 40.800 -0.027 0.000 0.988 54 D HN -0.703 7.581 8.370 0.021 0.098 0.480 55 L N -0.924 120.252 121.223 -0.079 0.000 2.079 55 L HA -0.544 3.568 4.340 -0.380 0.000 0.210 55 L C 2.077 178.833 176.870 -0.189 0.000 1.081 55 L CA 3.346 58.007 54.840 -0.298 0.000 0.752 55 L CB -0.339 41.487 42.059 -0.388 0.000 0.896 55 L HN -0.122 8.092 8.230 -0.026 0.000 0.433 56 M N -2.578 117.117 119.600 0.160 0.000 2.115 56 M HA -0.533 4.191 4.480 0.406 0.000 0.258 56 M C 2.178 178.532 176.300 0.091 0.000 1.071 56 M CA 3.385 58.820 55.300 0.225 0.000 1.100 56 M CB -0.776 31.919 32.600 0.159 0.000 1.292 56 M HN -0.133 8.264 8.290 0.178 0.000 0.415 57 K N -2.225 118.196 120.400 0.036 0.000 2.362 57 K HA -0.222 4.110 4.320 0.020 0.000 0.200 57 K C 1.798 178.389 176.600 -0.015 0.000 1.046 57 K CA 1.795 58.088 56.287 0.011 0.000 0.952 57 K CB -0.864 31.638 32.500 0.004 0.000 0.753 57 K HN -0.565 7.707 8.250 0.037 0.000 0.466 58 S N -2.222 113.446 115.700 -0.054 0.000 2.470 58 S HA -0.176 4.259 4.470 -0.058 0.000 0.225 58 S C 1.022 175.579 174.600 -0.072 0.000 1.006 58 S CA 2.182 60.331 58.200 -0.085 0.000 0.934 58 S CB 0.169 63.282 63.200 -0.145 0.000 0.778 58 S HN -0.265 7.826 8.310 -0.070 0.177 0.517 59 L N 0.269 121.468 121.223 -0.039 0.000 2.049 59 L HA -0.254 4.088 4.340 0.003 0.000 0.203 59 L C 0.702 177.580 176.870 0.014 0.000 1.074 59 L CA 2.757 57.606 54.840 0.014 0.000 0.749 59 L CB 0.297 42.413 42.059 0.096 0.000 0.907 59 L HN -0.866 7.342 8.230 -0.035 0.000 0.439 60 D N -2.255 118.156 120.400 0.018 0.000 2.392 60 D HA -0.213 4.433 4.640 0.009 0.000 0.228 60 D C 1.663 177.964 176.300 0.002 0.000 1.003 60 D CA 2.050 56.056 54.000 0.011 0.000 0.917 60 D CB -0.390 40.419 40.800 0.015 0.000 0.890 60 D HN -0.701 7.687 8.370 0.030 0.000 0.532 61 K N -2.330 118.068 120.400 -0.005 0.000 2.211 61 K HA -0.173 4.143 4.320 -0.007 0.000 0.203 61 K C 0.406 177.003 176.600 -0.006 0.000 1.050 61 K CA 1.500 57.781 56.287 -0.009 0.000 0.945 61 K CB 0.078 32.567 32.500 -0.019 0.000 0.732 61 K HN -0.393 7.766 8.250 -0.008 0.086 0.451 62 N N -4.963 113.736 118.700 -0.003 0.000 2.324 62 N HA 0.150 4.889 4.740 -0.001 0.000 0.235 62 N C 0.466 175.977 175.510 0.002 0.000 1.162 62 N CA 0.542 53.592 53.050 -0.000 0.000 0.834 62 N CB 2.337 40.824 38.487 0.000 0.000 1.354 62 N HN -0.700 7.651 8.380 -0.003 0.028 0.471 63 S N -1.532 114.170 115.700 0.004 0.000 1.619 63 S HA -0.487 4.086 4.470 0.006 -0.099 0.235 63 S C -1.395 173.207 174.600 0.002 0.000 0.805 63 S CA 3.209 61.412 58.200 0.004 0.000 1.403 63 S CB -0.773 62.428 63.200 0.002 0.000 1.782 63 S HN 0.415 8.728 8.310 0.005 0.000 0.524 64 D N -0.333 120.068 120.400 0.002 0.000 2.462 64 D HA 0.161 4.799 4.640 -0.002 0.000 0.221 64 D C -0.732 175.570 176.300 0.005 0.000 1.173 64 D CA 0.336 54.337 54.000 0.001 0.000 0.831 64 D CB 0.989 41.789 40.800 -0.000 0.000 1.001 64 D HN -0.142 8.153 8.370 0.003 0.078 0.499 65 Q N -0.409 119.396 119.800 0.009 0.000 2.212 65 Q HA 0.290 4.638 4.340 0.013 0.000 0.238 65 Q C -0.813 175.199 176.000 0.020 0.000 0.955 65 Q CA -1.632 54.180 55.803 0.014 0.000 0.906 65 Q CB 1.368 30.115 28.738 0.015 0.000 1.215 65 Q HN -0.441 7.760 8.270 0.008 0.073 0.478 66 E N -0.799 119.418 120.200 0.028 0.000 2.345 66 E HA 0.663 5.257 4.350 0.037 -0.222 0.259 66 E C 0.362 176.997 176.600 0.059 0.000 1.117 66 E CA -0.262 56.163 56.400 0.043 0.000 0.913 66 E CB 1.192 30.922 29.700 0.049 0.000 1.057 66 E HN 0.173 8.549 8.360 0.027 0.000 0.432 67 I N -6.262 114.360 120.570 0.086 0.000 2.769 67 I HA 0.441 4.671 4.170 0.100 0.000 0.298 67 I C -2.322 173.900 176.117 0.174 0.000 1.128 67 I CA -1.845 59.526 61.300 0.118 0.000 1.031 67 I CB 3.315 41.392 38.000 0.128 0.000 1.235 67 I HN 0.320 8.582 8.210 0.088 0.000 0.423 68 D N 1.233 121.736 120.400 0.172 0.000 2.478 68 D HA 0.281 5.240 4.640 0.260 -0.164 0.263 68 D C 0.348 176.778 176.300 0.217 0.000 1.153 68 D CA -1.614 52.508 54.000 0.203 0.000 1.038 68 D CB 2.534 43.421 40.800 0.144 0.000 1.120 68 D HN -0.301 8.151 8.370 0.137 0.000 0.564 69 F N -0.160 119.760 119.950 -0.050 0.000 2.346 69 F HA -0.371 4.100 4.527 -0.094 0.000 0.301 69 F C 1.176 177.007 175.800 0.052 0.000 1.070 69 F CA 3.231 61.170 58.000 -0.101 0.000 1.407 69 F CB 0.360 39.196 39.000 -0.274 0.000 1.072 69 F HN 0.445 8.877 8.300 0.220 0.000 0.543 70 K N 0.661 121.204 120.400 0.238 0.000 2.002 70 K HA -0.378 4.036 4.320 0.157 0.000 0.209 70 K C 2.028 178.718 176.600 0.149 0.000 1.048 70 K CA 3.561 59.946 56.287 0.162 0.000 0.930 70 K CB -0.140 32.430 32.500 0.116 0.000 0.714 70 K HN -0.301 8.308 8.250 0.211 -0.233 0.438 71 E N -2.539 117.760 120.200 0.164 0.000 2.268 71 E HA -0.288 4.150 4.350 0.146 0.000 0.195 71 E C 2.627 179.390 176.600 0.273 0.000 0.995 71 E CA 2.593 59.100 56.400 0.179 0.000 0.836 71 E CB -0.234 29.556 29.700 0.150 0.000 0.763 71 E HN -0.514 7.944 8.360 0.164 0.000 0.491 72 Y N 1.169 121.505 120.300 0.060 0.000 2.133 72 Y HA -0.345 4.225 4.550 0.033 0.000 0.287 72 Y C 1.034 176.917 175.900 -0.028 0.000 1.134 72 Y CA 1.751 59.832 58.100 -0.032 0.000 1.133 72 Y CB 0.038 38.348 38.460 -0.249 0.000 0.987 72 Y HN -0.806 7.558 8.280 0.284 0.087 0.502 73 S N -1.083 114.564 115.700 -0.088 0.000 2.414 73 S HA -0.280 3.961 4.470 -0.381 0.000 0.227 73 S C 2.476 177.069 174.600 -0.012 0.000 1.022 73 S CA 3.142 61.243 58.200 -0.165 0.000 0.958 73 S CB 0.405 63.574 63.200 -0.052 0.000 0.797 73 S HN -0.057 8.200 8.310 0.033 0.073 0.493 74 V N -1.013 118.942 119.914 0.069 0.000 2.407 74 V HA -0.401 3.751 4.120 0.054 0.000 0.248 74 V C 1.162 177.349 176.094 0.155 0.000 1.055 74 V CA 3.659 66.010 62.300 0.086 0.000 1.049 74 V CB -0.443 31.426 31.823 0.075 0.000 0.662 74 V HN 0.257 8.500 8.190 0.088 0.000 0.455 75 F N 1.952 121.909 119.950 0.011 0.000 2.128 75 F HA -0.153 4.386 4.527 0.020 0.000 0.295 75 F C 1.267 177.077 175.800 0.016 0.000 1.100 75 F CA 0.770 58.785 58.000 0.025 0.000 1.260 75 F CB -0.068 38.965 39.000 0.055 0.000 1.009 75 F HN -0.903 7.581 8.300 0.307 0.000 0.476 76 L N -1.100 120.176 121.223 0.088 0.000 2.043 76 L HA -0.573 3.732 4.340 -0.058 0.000 0.212 76 L C 2.475 179.358 176.870 0.023 0.000 1.075 76 L CA 3.709 58.531 54.840 -0.031 0.000 0.752 76 L CB -0.768 41.188 42.059 -0.171 0.000 0.891 76 L HN 0.171 8.438 8.230 0.062 0.000 0.432 77 T N 0.917 115.485 114.554 0.023 0.000 2.701 77 T HA -0.456 3.891 4.350 -0.004 0.000 0.263 77 T C 1.832 176.542 174.700 0.017 0.000 1.040 77 T CA 4.691 66.798 62.100 0.012 0.000 1.147 77 T CB -0.080 68.792 68.868 0.008 0.000 0.865 77 T HN -0.066 8.187 8.240 0.022 0.000 0.426 78 M N 2.823 122.458 119.600 0.059 0.000 2.108 78 M HA -0.403 4.085 4.480 0.014 0.000 0.261 78 M C 1.750 178.078 176.300 0.048 0.000 1.066 78 M CA 3.694 59.025 55.300 0.050 0.000 1.107 78 M CB 0.093 32.736 32.600 0.072 0.000 1.356 78 M HN 0.169 8.398 8.290 0.091 0.116 0.406 79 L N -0.580 120.721 121.223 0.130 0.000 2.056 79 L HA -0.334 4.097 4.340 0.151 0.000 0.207 79 L C 2.163 178.963 176.870 -0.116 0.000 1.078 79 L CA 2.957 57.880 54.840 0.137 0.000 0.749 79 L CB -0.596 41.623 42.059 0.268 0.000 0.901 79 L HN 0.227 8.582 8.230 0.209 0.000 0.433 80 C N -0.663 118.520 119.300 -0.194 0.000 2.413 80 C HA -0.512 3.245 4.460 -1.172 0.000 0.276 80 C C 2.018 176.630 174.990 -0.630 0.000 1.248 80 C CA 4.418 63.106 59.018 -0.549 0.000 1.742 80 C CB -0.677 26.985 27.740 -0.131 0.000 2.017 80 C HN 0.013 8.222 8.230 -0.036 0.000 0.481 81 M N -1.890 117.547 119.600 -0.271 0.000 2.446 81 M HA -0.294 4.110 4.480 -0.126 0.000 0.263 81 M C 0.954 177.141 176.300 -0.188 0.000 1.066 81 M CA 3.072 58.272 55.300 -0.166 0.000 1.087 81 M CB -0.134 32.425 32.600 -0.068 0.000 1.406 81 M HN -0.272 7.921 8.290 -0.163 0.000 0.459 82 A N -2.038 120.646 122.820 -0.226 0.000 2.235 82 A HA -0.051 4.236 4.320 -0.054 0.000 0.208 82 A C -0.827 176.740 177.584 -0.029 0.000 1.172 82 A CA 0.913 52.897 52.037 -0.089 0.000 0.786 82 A CB 0.071 19.087 19.000 0.027 0.000 0.804 82 A HN -0.285 7.532 8.150 -0.276 0.167 0.479 83 Y N -11.551 108.746 120.300 -0.006 0.000 2.888 83 Y HA 0.638 5.243 4.550 -0.158 -0.150 0.260 83 Y C -0.601 175.229 175.900 -0.117 0.000 1.113 83 Y CA -2.513 55.543 58.100 -0.074 0.000 1.237 83 Y CB -0.152 38.319 38.460 0.018 0.000 1.307 83 Y HN -0.313 7.480 8.280 -0.720 0.055 0.580 84 N N 2.169 120.748 118.700 -0.203 0.000 2.434 84 N HA -0.176 4.495 4.740 -0.115 0.000 0.196 84 N C 0.343 175.732 175.510 -0.203 0.000 1.183 84 N CA -0.030 52.953 53.050 -0.113 0.000 0.849 84 N CB -0.669 37.879 38.487 0.101 0.000 0.992 84 N HN -0.517 7.598 8.380 -0.264 0.106 0.460 85 D N -0.430 119.792 120.400 -0.297 0.000 2.351 85 D HA -0.245 4.298 4.640 -0.162 0.000 0.216 85 D C 1.283 177.344 176.300 -0.397 0.000 0.968 85 D CA 2.264 56.078 54.000 -0.309 0.000 0.899 85 D CB -1.336 39.289 40.800 -0.292 0.000 0.907 85 D HN 0.295 8.399 8.370 -0.293 0.090 0.514 86 F N -0.321 119.409 119.950 -0.367 0.000 2.449 86 F HA -0.268 4.099 4.527 -0.267 0.000 0.299 86 F C 0.777 176.255 175.800 -0.537 0.000 1.092 86 F CA 2.080 59.773 58.000 -0.511 0.000 1.446 86 F CB -0.420 38.155 39.000 -0.709 0.000 1.084 86 F HN -0.656 7.091 8.300 -0.885 0.022 0.567 87 F N -5.057 114.980 119.950 0.145 0.000 2.683 87 F HA 0.135 4.719 4.527 0.095 0.000 0.306 87 F C -0.120 175.705 175.800 0.041 0.000 1.102 87 F CA -0.985 57.067 58.000 0.087 0.000 1.244 87 F CB 0.124 39.168 39.000 0.074 0.000 1.029 87 F HN -0.244 7.712 8.300 -0.267 0.184 0.545 88 L N -0.520 120.767 121.223 0.106 0.000 2.744 88 L HA 0.049 4.436 4.340 0.078 0.000 0.218 88 L C 0.658 177.560 176.870 0.054 0.000 1.190 88 L CA -0.574 54.302 54.840 0.060 0.000 0.869 88 L CB 0.446 42.506 42.059 0.001 0.000 1.652 88 L HN -0.537 7.604 8.230 0.025 0.104 0.519 89 E N -2.048 118.171 120.200 0.031 0.000 2.508 89 E HA 0.101 4.470 4.350 0.033 0.000 0.217 89 E C -1.147 175.459 176.600 0.010 0.000 0.896 89 E CA 0.265 56.680 56.400 0.025 0.000 1.118 89 E CB 1.508 31.223 29.700 0.026 0.000 1.133 89 E HN 0.567 8.942 8.360 0.024 0.000 0.526 90 D N -2.508 117.892 120.400 -0.000 0.000 2.871 90 D HA -0.015 4.619 4.640 -0.009 0.000 0.330 90 D C -0.358 175.934 176.300 -0.013 0.000 1.364 90 D CA -0.222 53.774 54.000 -0.006 0.000 0.759 90 D CB 0.449 41.249 40.800 0.000 0.000 1.325 90 D HN -0.746 7.622 8.370 -0.002 0.000 0.452 91 N N -1.380 117.312 118.700 -0.014 0.000 2.627 91 N HA -0.129 4.596 4.740 -0.026 0.000 0.196 91 N C -1.069 174.432 175.510 -0.014 0.000 1.268 91 N CA 1.084 54.123 53.050 -0.018 0.000 0.904 91 N CB 0.118 38.595 38.487 -0.016 0.000 1.016 91 N HN -0.022 8.351 8.380 -0.011 0.000 0.448 92 K N 0.000 120.395 120.400 -0.008 0.000 2.780 92 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 92 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 92 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 92 K HN 0.000 8.126 8.250 -0.006 0.120 0.543