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 1rod_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAKELRcQcI KTYSKPFHPK FIKELRVIES GPHcANTEII VKLSDGRELc DATA SEQUENCE LDPASPIVKK IIEKMLNSDK SN 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 4.470 4.470 -0.001 0.000 0.000 1 S C 0.000 174.599 174.600 -0.001 0.000 0.000 1 S CA 0.000 58.200 58.200 -0.001 0.000 0.000 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.000 2 A N 1.869 124.688 122.820 -0.001 0.000 2.299 2 A HA 0.270 4.589 4.320 -0.001 0.000 0.332 2 A C -0.621 176.962 177.584 -0.001 0.000 1.131 2 A CA -0.427 51.609 52.037 -0.001 0.000 0.844 2 A CB 1.437 20.436 19.000 -0.002 0.000 1.251 2 A HN -0.104 8.045 8.150 -0.001 0.000 0.486 3 K N 1.378 121.778 120.400 -0.001 0.000 2.569 3 K HA -0.195 4.125 4.320 0.000 0.000 0.280 3 K C -0.197 176.403 176.600 0.000 0.000 0.984 3 K CA -0.126 56.161 56.287 0.000 0.000 1.064 3 K CB 0.555 33.055 32.500 0.000 0.000 0.866 3 K HN 0.136 8.385 8.250 -0.001 0.000 0.492 4 E N 1.856 122.057 120.200 0.001 0.000 2.765 4 E HA -0.282 4.069 4.350 0.001 0.000 0.256 4 E C 0.678 177.279 176.600 0.002 0.000 0.935 4 E CA 0.569 56.970 56.400 0.001 0.000 0.954 4 E CB 0.302 30.004 29.700 0.002 0.000 0.908 4 E HN -0.071 8.290 8.360 0.001 0.000 0.500 5 L N 2.170 123.394 121.223 0.001 0.000 2.558 5 L HA -0.247 4.093 4.340 0.000 0.000 0.301 5 L C 0.810 177.682 176.870 0.003 0.000 1.267 5 L CA 0.930 55.771 54.840 0.001 0.000 0.854 5 L CB -0.104 41.956 42.059 0.001 0.000 1.103 5 L HN 0.133 8.363 8.230 0.001 0.000 0.522 6 R N 0.337 120.840 120.500 0.004 0.000 2.611 6 R HA -0.011 4.333 4.340 0.008 0.000 0.243 6 R C 0.034 176.339 176.300 0.008 0.000 1.260 6 R CA -0.261 55.843 56.100 0.007 0.000 1.095 6 R CB 0.622 30.927 30.300 0.008 0.000 1.259 6 R HN -0.121 8.151 8.270 0.003 0.000 0.575 7 c N -0.566 118.042 118.600 0.012 0.000 4.604 7 c HA -0.181 4.394 4.570 0.009 0.000 0.295 7 c C 1.580 175.676 174.090 0.009 0.000 1.214 7 c CA 2.140 58.476 56.329 0.012 0.000 1.858 7 c CB -0.809 41.713 42.510 0.019 0.000 2.000 7 c HN 0.457 8.696 8.230 0.015 0.000 0.404 8 Q N -1.776 118.031 119.800 0.012 0.000 2.205 8 Q HA -0.076 4.270 4.340 0.010 0.000 0.193 8 Q C -0.680 175.328 176.000 0.013 0.000 0.995 8 Q CA 1.538 57.349 55.803 0.013 0.000 0.842 8 Q CB 1.437 30.185 28.738 0.017 0.000 0.941 8 Q HN 0.446 8.726 8.270 0.017 0.000 0.515 9 c N -3.342 115.268 118.600 0.016 0.000 3.321 9 c HA 0.410 4.982 4.570 0.004 0.000 0.329 9 c C -0.732 173.366 174.090 0.013 0.000 1.394 9 c CA -1.916 54.419 56.329 0.011 0.000 1.291 9 c CB 2.321 44.837 42.510 0.011 0.000 1.606 9 c HN -0.091 8.151 8.230 0.021 0.000 0.463 10 I N 0.059 120.633 120.570 0.006 0.000 4.327 10 I HA 0.256 4.516 4.170 0.014 -0.082 0.331 10 I C -1.072 175.048 176.117 0.005 0.000 1.348 10 I CA -0.287 61.018 61.300 0.008 0.000 1.152 10 I CB 0.841 38.843 38.000 0.003 0.000 1.151 10 I HN 0.165 8.373 8.210 -0.002 0.000 0.410 11 K N -3.061 117.338 120.400 -0.002 0.000 2.400 11 K HA 0.353 4.848 4.320 0.000 -0.174 0.249 11 K C -0.750 175.856 176.600 0.011 0.000 1.069 11 K CA -2.000 54.283 56.287 -0.006 0.000 0.965 11 K CB 2.082 34.563 32.500 -0.033 0.000 1.365 11 K HN -0.650 7.596 8.250 -0.007 0.000 0.539 12 T N -2.874 111.691 114.554 0.017 0.000 2.652 12 T HA -0.169 4.354 4.350 0.172 -0.070 0.345 12 T C 1.055 175.783 174.700 0.047 0.000 1.051 12 T CA 0.063 62.232 62.100 0.115 0.000 1.021 12 T CB 0.904 69.920 68.868 0.247 0.000 1.141 12 T HN -0.162 8.077 8.240 -0.002 0.000 0.518 13 Y N -2.757 117.646 120.300 0.171 0.000 2.181 13 Y HA -0.317 4.316 4.550 0.066 -0.043 0.284 13 Y C 0.194 176.120 175.900 0.042 0.000 1.179 13 Y CA 2.197 60.344 58.100 0.078 0.000 1.179 13 Y CB -0.269 38.209 38.460 0.030 0.000 0.973 13 Y HN -0.084 8.572 8.280 0.627 0.000 0.519 14 S N -4.898 110.036 115.700 -1.275 0.000 2.138 14 S HA -0.046 4.184 4.470 -0.399 0.000 0.214 14 S C -2.218 171.896 174.600 -0.809 0.000 0.829 14 S CA 0.935 58.621 58.200 -0.856 0.000 1.385 14 S CB 1.044 63.884 63.200 -0.600 0.000 0.905 14 S HN -0.507 6.697 8.310 -1.822 0.012 0.374 15 K N -0.703 118.891 120.400 -1.343 0.000 2.480 15 K HA 0.541 4.748 4.320 -0.189 0.000 0.258 15 K C -3.201 173.505 176.600 0.177 0.000 0.990 15 K CA -3.147 52.933 56.287 -0.344 0.000 0.857 15 K CB 2.516 34.989 32.500 -0.045 0.000 1.384 15 K HN -0.241 6.014 8.250 -3.324 0.000 0.446 16 P HA 0.271 4.979 4.420 0.480 0.000 0.284 16 P C -1.800 175.849 177.300 0.581 0.000 1.258 16 P CA -0.406 62.937 63.100 0.404 0.000 0.824 16 P CB 0.495 32.260 31.700 0.108 0.000 1.038 17 F N -3.524 116.473 119.950 0.080 0.000 2.978 17 F HA 0.200 4.738 4.527 0.019 0.000 0.324 17 F C -1.894 173.894 175.800 -0.020 0.000 1.157 17 F CA -1.729 56.297 58.000 0.045 0.000 0.879 17 F CB 0.701 39.767 39.000 0.109 0.000 1.364 17 F HN -0.313 7.830 8.300 -0.262 0.000 0.465 18 H N 2.609 121.639 119.070 -0.067 0.000 2.944 18 H HA 0.211 4.661 4.556 -0.177 0.000 0.278 18 H C -1.041 174.263 175.328 -0.041 0.000 1.083 18 H CA -1.146 54.833 56.048 -0.116 0.000 1.479 18 H CB 0.226 29.963 29.762 -0.041 0.000 1.486 18 H HN 0.130 8.592 8.280 0.304 0.000 0.493 19 P HA -0.082 4.346 4.420 0.013 0.000 0.234 19 P C 0.552 177.973 177.300 0.202 0.000 1.167 19 P CA 0.948 64.005 63.100 -0.071 0.000 0.763 19 P CB 0.232 31.801 31.700 -0.219 0.000 0.835 20 K N -1.706 118.829 120.400 0.226 0.000 2.057 20 K HA -0.242 4.159 4.320 0.136 0.000 0.207 20 K C 0.563 177.332 176.600 0.282 0.000 1.049 20 K CA 2.780 59.193 56.287 0.209 0.000 0.931 20 K CB -0.640 31.975 32.500 0.191 0.000 0.714 20 K HN 0.112 8.408 8.250 0.209 0.080 0.440 21 F N -3.987 116.039 119.950 0.127 0.000 2.695 21 F HA -0.031 4.535 4.527 0.066 0.000 0.301 21 F C -0.819 175.047 175.800 0.111 0.000 1.182 21 F CA -2.605 55.458 58.000 0.103 0.000 1.412 21 F CB -0.569 38.495 39.000 0.107 0.000 1.056 21 F HN -0.806 7.905 8.300 0.685 0.000 0.522 22 I N -3.986 116.557 120.570 -0.045 0.000 2.471 22 I HA -0.062 3.879 4.170 -0.523 -0.084 0.286 22 I C -0.916 175.072 176.117 -0.216 0.000 1.079 22 I CA -0.208 60.964 61.300 -0.213 0.000 1.398 22 I CB 0.389 38.432 38.000 0.071 0.000 1.403 22 I HN -0.674 7.446 8.210 0.179 0.197 0.530 23 K N 6.389 126.611 120.400 -0.296 0.000 2.116 23 K HA -0.136 4.096 4.320 -0.147 0.000 0.203 23 K C 0.186 176.722 176.600 -0.107 0.000 1.052 23 K CA 1.635 57.813 56.287 -0.182 0.000 0.952 23 K CB 0.960 33.342 32.500 -0.196 0.000 0.729 23 K HN 0.159 8.248 8.250 -0.419 -0.090 0.446 24 E N -1.488 118.652 120.200 -0.100 0.000 2.244 24 E HA 0.102 4.428 4.350 -0.040 0.000 0.260 24 E C -2.385 174.202 176.600 -0.021 0.000 0.884 24 E CA -1.158 55.211 56.400 -0.052 0.000 0.777 24 E CB 1.716 31.385 29.700 -0.051 0.000 1.197 24 E HN -0.597 7.682 8.360 -0.135 0.000 0.416 25 L N 4.784 126.007 121.223 -0.000 0.000 2.270 25 L HA 0.104 4.472 4.340 0.046 0.000 0.286 25 L C -1.241 175.644 176.870 0.025 0.000 1.059 25 L CA -1.028 53.828 54.840 0.027 0.000 0.839 25 L CB 0.228 42.305 42.059 0.030 0.000 1.221 25 L HN 0.327 8.554 8.230 -0.005 0.000 0.431 26 R N 6.304 126.824 120.500 0.033 0.000 2.540 26 R HA 0.185 4.538 4.340 0.021 0.000 0.287 26 R C -2.277 174.047 176.300 0.039 0.000 0.980 26 R CA -0.888 55.229 56.100 0.029 0.000 0.966 26 R CB 2.103 32.416 30.300 0.023 0.000 1.106 26 R HN -0.247 8.056 8.270 0.044 -0.008 0.480 27 V N 2.056 121.990 119.914 0.032 0.000 2.447 27 V HA 0.198 4.432 4.120 0.043 -0.088 0.292 27 V C -0.482 175.632 176.094 0.033 0.000 1.021 27 V CA -2.313 60.009 62.300 0.036 0.000 0.850 27 V CB 2.117 33.959 31.823 0.032 0.000 1.005 27 V HN 0.243 8.448 8.190 0.025 0.000 0.426 28 I N 4.105 124.697 120.570 0.037 0.000 2.352 28 I HA -0.011 4.175 4.170 0.027 0.000 0.303 28 I C -1.017 175.129 176.117 0.048 0.000 1.194 28 I CA -0.026 61.295 61.300 0.035 0.000 1.518 28 I CB -1.703 36.316 38.000 0.032 0.000 1.489 28 I HN -0.010 8.225 8.210 0.042 0.000 0.702 29 E N 5.165 125.393 120.200 0.047 0.000 2.464 29 E HA 0.066 4.453 4.350 0.063 0.000 0.260 29 E C -0.931 175.717 176.600 0.081 0.000 1.318 29 E CA -1.505 54.930 56.400 0.058 0.000 1.571 29 E CB 0.002 29.726 29.700 0.040 0.000 1.525 29 E HN -0.169 8.189 8.360 0.037 0.025 0.449 30 S N 1.116 116.892 115.700 0.126 0.000 2.632 30 S HA 0.103 4.647 4.470 0.123 0.000 0.267 30 S C 1.012 175.788 174.600 0.294 0.000 1.193 30 S CA -0.057 58.257 58.200 0.191 0.000 1.003 30 S CB 1.583 64.839 63.200 0.094 0.000 1.073 30 S HN -0.835 7.376 8.310 0.123 0.173 0.553 31 G N -0.435 108.617 108.800 0.422 0.000 2.393 31 G HA2 0.010 3.964 3.960 -0.010 0.000 0.268 31 G HA3 0.010 3.988 3.960 0.030 0.000 0.268 31 G C -2.306 172.196 174.900 -0.664 0.000 1.472 31 G CA -0.517 44.586 45.100 0.005 0.000 1.059 31 G HN -0.434 8.198 8.290 0.571 0.000 0.555 32 P HA 0.293 4.382 4.420 -0.552 0.000 0.300 32 P C -1.618 175.102 177.300 -0.967 0.000 1.375 32 P CA -0.268 62.379 63.100 -0.756 0.000 0.864 32 P CB -0.276 31.236 31.700 -0.312 0.000 0.958 33 H N 2.839 121.911 119.070 0.004 0.000 5.007 33 H HA 0.034 4.592 4.556 0.003 0.000 0.097 33 H C -0.798 174.532 175.328 0.004 0.000 1.290 33 H CA 0.541 56.591 56.048 0.004 0.000 0.819 33 H CB 0.471 30.235 29.762 0.004 0.000 1.359 33 H HN 0.517 8.575 8.280 -0.369 0.000 0.119 34 c N -0.649 118.154 118.600 0.337 0.000 5.837 34 c HA -0.013 4.635 4.570 0.130 0.000 0.318 34 c C -0.860 173.277 174.090 0.078 0.000 1.001 34 c CA 1.268 57.684 56.329 0.145 0.000 2.281 34 c CB -0.505 42.054 42.510 0.082 0.000 2.000 34 c HN 0.221 8.739 8.230 0.481 0.000 0.412 35 A N 1.554 124.369 122.820 -0.008 0.000 1.848 35 A HA -0.146 4.151 4.320 -0.039 0.000 0.211 35 A C -1.207 176.353 177.584 -0.039 0.000 1.225 35 A CA 2.225 54.217 52.037 -0.075 0.000 0.637 35 A CB 0.008 18.893 19.000 -0.191 0.000 0.867 35 A HN 0.239 8.363 8.150 -0.044 0.000 0.463 36 N N -1.477 117.174 118.700 -0.082 0.000 2.408 36 N HA 0.021 4.770 4.740 0.016 0.000 0.280 36 N C -1.148 174.421 175.510 0.098 0.000 1.002 36 N CA 0.146 53.196 53.050 0.000 0.000 0.907 36 N CB 0.685 39.156 38.487 -0.026 0.000 1.161 36 N HN -0.067 8.172 8.380 -0.234 0.000 0.488 37 T N -0.159 114.450 114.554 0.093 0.000 4.053 37 T HA 0.014 4.425 4.350 0.117 0.010 0.310 37 T C -1.924 172.814 174.700 0.063 0.000 0.887 37 T CA 0.486 62.650 62.100 0.107 0.000 0.831 37 T CB 0.428 69.379 68.868 0.137 0.000 1.144 37 T HN 0.471 8.750 8.240 0.064 0.000 0.735 38 E N -1.170 119.062 120.200 0.053 0.000 2.538 38 E HA 0.306 4.679 4.350 0.038 0.000 0.232 38 E C -1.260 175.367 176.600 0.044 0.000 0.830 38 E CA -1.918 54.508 56.400 0.043 0.000 0.916 38 E CB 3.271 32.996 29.700 0.042 0.000 1.567 38 E HN -0.897 7.495 8.360 0.054 0.000 0.389 39 I N -1.690 118.908 120.570 0.046 0.000 2.934 39 I HA 0.488 4.686 4.170 0.046 0.000 0.315 39 I C -0.523 175.637 176.117 0.070 0.000 0.997 39 I CA -0.159 61.172 61.300 0.052 0.000 1.184 39 I CB 1.670 39.700 38.000 0.050 0.000 1.400 39 I HN -0.277 7.960 8.210 0.044 0.000 0.549 40 I N -2.815 117.803 120.570 0.079 0.000 3.229 40 I HA 0.181 4.544 4.170 0.127 -0.116 0.313 40 I C -2.581 173.603 176.117 0.111 0.000 1.317 40 I CA -0.977 60.382 61.300 0.100 0.000 0.940 40 I CB 4.753 42.795 38.000 0.070 0.000 1.315 40 I HN 0.139 8.391 8.210 0.070 0.000 0.484 41 V N -0.572 119.415 119.914 0.121 0.000 3.285 41 V HA 0.436 4.807 4.120 0.072 -0.208 0.293 41 V C -2.479 173.630 176.094 0.025 0.000 1.563 41 V CA -2.415 59.947 62.300 0.104 0.000 1.058 41 V CB 4.601 36.560 31.823 0.227 0.000 1.142 41 V HN 0.416 8.681 8.190 0.125 0.000 0.470 42 K N 2.703 123.080 120.400 -0.039 0.000 3.098 42 K HA 0.214 4.441 4.320 -0.154 0.000 0.170 42 K C -1.757 174.688 176.600 -0.258 0.000 1.106 42 K CA -1.328 54.876 56.287 -0.139 0.000 0.864 42 K CB 0.859 33.295 32.500 -0.108 0.000 1.047 42 K HN 0.215 8.457 8.250 -0.013 0.000 0.609 43 L N 1.455 122.470 121.223 -0.348 0.000 2.795 43 L HA -0.314 3.751 4.340 -0.457 0.000 0.290 43 L C 1.044 177.445 176.870 -0.781 0.000 1.206 43 L CA 1.571 56.083 54.840 -0.547 0.000 0.919 43 L CB -1.079 40.634 42.059 -0.577 0.000 1.227 43 L HN 0.056 8.076 8.230 -0.349 0.000 0.483 44 S N 4.522 119.397 115.700 -1.374 0.000 4.255 44 S HA -0.452 3.679 4.470 -0.565 0.000 0.537 44 S C -0.055 174.324 174.600 -0.368 0.000 0.923 44 S CA 2.527 60.225 58.200 -0.837 0.000 3.384 44 S CB 0.253 62.909 63.200 -0.906 0.000 2.351 44 S HN 0.127 7.163 8.310 -1.947 0.105 0.350 45 D N -0.482 119.818 120.400 -0.167 0.000 2.894 45 D HA 0.087 4.662 4.640 -0.109 0.000 0.248 45 D C -0.416 175.866 176.300 -0.029 0.000 1.291 45 D CA -0.009 53.943 54.000 -0.080 0.000 0.840 45 D CB -0.549 40.230 40.800 -0.035 0.000 1.044 45 D HN 0.115 8.428 8.370 -0.095 0.000 0.484 46 G N -0.828 107.949 108.800 -0.039 0.000 2.645 46 G HA2 0.299 4.255 3.960 -0.006 0.000 0.210 46 G HA3 0.299 4.311 3.960 0.086 0.000 0.210 46 G C -1.181 173.644 174.900 -0.125 0.000 1.304 46 G CA 0.630 45.727 45.100 -0.005 0.000 0.556 46 G HN -0.445 7.684 8.290 -0.120 0.089 1.003 47 R N 0.853 121.182 120.500 -0.285 0.000 2.686 47 R HA 0.213 4.303 4.340 -0.417 0.000 0.286 47 R C -1.970 173.941 176.300 -0.647 0.000 0.969 47 R CA -0.908 54.814 56.100 -0.630 0.000 0.898 47 R CB 2.933 32.504 30.300 -1.214 0.000 1.183 47 R HN -0.682 7.451 8.270 -0.230 0.000 0.456 48 E N 0.756 120.682 120.200 -0.457 0.000 2.378 48 E HA 0.123 4.305 4.350 -0.281 0.000 0.282 48 E C -2.100 174.475 176.600 -0.042 0.000 0.910 48 E CA -0.367 55.890 56.400 -0.238 0.000 0.816 48 E CB 1.274 30.886 29.700 -0.148 0.000 1.359 48 E HN 0.152 8.314 8.360 -0.329 0.000 0.397 49 L N 0.531 121.794 121.223 0.067 0.000 2.713 49 L HA 0.554 4.954 4.340 0.100 0.000 0.259 49 L C -1.422 175.551 176.870 0.171 0.000 0.968 49 L CA -0.649 54.292 54.840 0.169 0.000 1.094 49 L CB 3.858 46.101 42.059 0.306 0.000 1.607 49 L HN -0.119 8.131 8.230 0.033 0.000 0.356 50 c N -2.629 116.068 118.600 0.162 0.000 2.749 50 c HA 0.701 5.335 4.570 0.107 0.000 0.296 50 c C -0.985 173.216 174.090 0.184 0.000 2.037 50 c CA -1.824 54.583 56.329 0.130 0.000 1.942 50 c CB 0.437 42.996 42.510 0.083 0.000 1.929 50 c HN 0.062 8.380 8.230 0.148 0.000 0.552 51 L N -0.587 120.719 121.223 0.139 0.000 2.710 51 L HA 0.330 4.763 4.340 0.205 0.030 0.262 51 L C -2.508 174.416 176.870 0.090 0.000 0.940 51 L CA 0.928 55.862 54.840 0.157 0.000 0.944 51 L CB 4.308 46.470 42.059 0.172 0.000 1.348 51 L HN 0.029 8.320 8.230 0.101 0.000 0.425 52 D N 3.106 123.548 120.400 0.071 0.000 3.407 52 D HA 0.317 4.978 4.640 0.035 0.000 0.291 52 D C -2.246 174.067 176.300 0.023 0.000 1.309 52 D CA -2.426 51.597 54.000 0.039 0.000 0.747 52 D CB 0.878 41.697 40.800 0.031 0.000 1.343 52 D HN 0.095 8.515 8.370 0.083 0.000 0.631 53 P HA 0.035 4.454 4.420 -0.000 0.000 0.252 53 P C -0.763 176.530 177.300 -0.012 0.000 1.727 53 P CA -0.787 62.311 63.100 -0.003 0.000 1.134 53 P CB -1.499 30.187 31.700 -0.023 0.000 1.876 54 A N 3.353 126.169 122.820 -0.007 0.000 2.744 54 A HA -0.307 4.010 4.320 -0.006 0.000 0.300 54 A C -0.800 176.778 177.584 -0.010 0.000 1.512 54 A CA 1.195 53.226 52.037 -0.009 0.000 0.851 54 A CB -1.233 17.758 19.000 -0.014 0.000 0.987 54 A HN -0.292 7.831 8.150 -0.004 0.025 0.507 55 S N -3.167 112.530 115.700 -0.006 0.000 2.434 55 S HA 0.186 4.649 4.470 -0.011 0.000 0.318 55 S C -0.802 173.798 174.600 0.000 0.000 1.062 55 S CA -3.158 55.038 58.200 -0.006 0.000 1.116 55 S CB 0.574 63.770 63.200 -0.007 0.000 0.977 55 S HN -0.537 7.737 8.310 -0.002 0.035 0.480 56 P HA -0.036 4.386 4.420 0.003 0.000 0.241 56 P C 0.360 177.662 177.300 0.002 0.000 1.191 56 P CA 0.293 63.394 63.100 0.001 0.000 0.771 56 P CB 0.563 32.262 31.700 -0.002 0.000 0.929 57 I N -0.694 119.877 120.570 0.001 0.000 2.087 57 I HA -0.393 3.778 4.170 0.001 0.000 0.240 57 I C 1.989 178.110 176.117 0.006 0.000 1.054 57 I CA 2.135 63.437 61.300 0.003 0.000 1.311 57 I CB -1.434 36.567 38.000 0.002 0.000 1.024 57 I HN -0.434 7.704 8.210 -0.001 0.072 0.402 58 V N -1.128 118.792 119.914 0.010 0.000 2.594 58 V HA -0.383 3.746 4.120 0.015 0.000 0.253 58 V C 1.760 177.862 176.094 0.014 0.000 1.069 58 V CA 3.602 65.911 62.300 0.015 0.000 1.082 58 V CB -0.500 31.336 31.823 0.022 0.000 0.680 58 V HN -0.138 8.059 8.190 0.010 0.000 0.469 59 K N -2.329 118.077 120.400 0.011 0.000 2.288 59 K HA -0.215 4.111 4.320 0.010 0.000 0.201 59 K C 1.739 178.341 176.600 0.002 0.000 1.048 59 K CA 2.851 59.142 56.287 0.007 0.000 0.956 59 K CB -0.399 32.104 32.500 0.005 0.000 0.746 59 K HN -0.638 7.470 8.250 0.009 0.148 0.461 60 K N -1.336 119.065 120.400 0.002 0.000 2.228 60 K HA -0.171 4.148 4.320 -0.002 0.000 0.202 60 K C 2.135 178.735 176.600 0.001 0.000 1.051 60 K CA 2.732 59.019 56.287 -0.000 0.000 0.960 60 K CB -0.062 32.438 32.500 0.000 0.000 0.743 60 K HN -0.350 7.726 8.250 0.004 0.177 0.458 61 I N 0.111 120.683 120.570 0.004 0.000 2.500 61 I HA -0.305 3.867 4.170 0.004 0.000 0.252 61 I C 1.131 177.250 176.117 0.004 0.000 1.142 61 I CA 2.591 63.894 61.300 0.005 0.000 1.451 61 I CB -0.068 37.938 38.000 0.010 0.000 1.093 61 I HN -0.491 7.580 8.210 0.006 0.142 0.430 62 I N -3.076 117.496 120.570 0.003 0.000 2.584 62 I HA -0.258 3.910 4.170 -0.003 0.000 0.255 62 I C 2.316 178.423 176.117 -0.017 0.000 1.145 62 I CA 0.904 62.201 61.300 -0.005 0.000 1.462 62 I CB -0.896 37.103 38.000 -0.001 0.000 1.102 62 I HN -0.650 7.549 8.210 0.005 0.015 0.433 63 E N 0.787 120.980 120.200 -0.012 0.000 2.150 63 E HA -0.348 3.989 4.350 -0.020 0.000 0.193 63 E C 1.764 178.356 176.600 -0.013 0.000 0.985 63 E CA 3.404 59.795 56.400 -0.014 0.000 0.814 63 E CB -0.568 29.127 29.700 -0.009 0.000 0.752 63 E HN -0.233 7.919 8.360 -0.006 0.204 0.466 64 K N -1.644 118.751 120.400 -0.009 0.000 2.280 64 K HA -0.229 4.087 4.320 -0.007 0.000 0.202 64 K C 2.284 178.878 176.600 -0.010 0.000 1.047 64 K CA 2.423 58.705 56.287 -0.007 0.000 0.942 64 K CB -0.316 32.182 32.500 -0.004 0.000 0.739 64 K HN -0.496 7.726 8.250 -0.007 0.024 0.457 65 M N -0.270 119.322 119.600 -0.014 0.000 2.066 65 M HA -0.385 4.088 4.480 -0.012 0.000 0.259 65 M C 1.724 178.013 176.300 -0.019 0.000 1.074 65 M CA 3.815 59.104 55.300 -0.017 0.000 1.114 65 M CB -0.032 32.552 32.600 -0.027 0.000 1.306 65 M HN -0.674 7.454 8.290 -0.016 0.152 0.411 66 L N -1.527 119.681 121.223 -0.024 0.000 1.971 66 L HA -0.559 3.767 4.340 -0.023 0.000 0.215 66 L C 2.192 179.053 176.870 -0.015 0.000 1.072 66 L CA 3.603 58.429 54.840 -0.022 0.000 0.758 66 L CB -0.798 41.246 42.059 -0.024 0.000 0.889 66 L HN -0.268 7.944 8.230 -0.029 0.000 0.433 67 N N -3.186 115.506 118.700 -0.013 0.000 2.258 67 N HA -0.388 4.346 4.740 -0.009 0.000 0.187 67 N C 1.524 177.029 175.510 -0.008 0.000 1.012 67 N CA 2.454 55.498 53.050 -0.009 0.000 0.870 67 N CB -0.830 37.652 38.487 -0.008 0.000 0.977 67 N HN -0.252 8.119 8.380 -0.014 0.000 0.434 68 S N -2.247 113.448 115.700 -0.008 0.000 2.406 68 S HA -0.176 4.291 4.470 -0.005 0.000 0.228 68 S C 0.748 175.344 174.600 -0.006 0.000 1.020 68 S CA 2.406 60.602 58.200 -0.006 0.000 0.965 68 S CB 0.232 63.428 63.200 -0.006 0.000 0.798 68 S HN -0.257 7.806 8.310 -0.010 0.241 0.488 69 D N 0.263 120.658 120.400 -0.008 0.000 2.317 69 D HA -0.105 4.531 4.640 -0.006 0.000 0.211 69 D C 1.479 177.775 176.300 -0.007 0.000 0.966 69 D CA 1.856 55.852 54.000 -0.008 0.000 0.876 69 D CB 0.307 41.101 40.800 -0.010 0.000 0.927 69 D HN -0.395 7.832 8.370 -0.010 0.137 0.519 70 K N -0.536 119.859 120.400 -0.007 0.000 3.226 70 K HA 0.037 4.354 4.320 -0.006 0.000 0.268 70 K C -0.574 176.023 176.600 -0.005 0.000 1.217 70 K CA 0.368 56.651 56.287 -0.006 0.000 1.242 70 K CB -1.580 30.916 32.500 -0.007 0.000 1.389 70 K HN -0.463 7.595 8.250 -0.008 0.187 0.406 71 S N -1.414 114.283 115.700 -0.004 0.000 2.540 71 S HA 0.062 4.530 4.470 -0.003 0.000 0.218 71 S C -0.276 174.322 174.600 -0.003 0.000 0.977 71 S CA 0.340 58.538 58.200 -0.003 0.000 0.918 71 S CB 1.062 64.261 63.200 -0.003 0.000 0.806 71 S HN -0.188 8.012 8.310 -0.005 0.106 0.496 72 N N 0.000 118.698 118.700 -0.003 0.000 1.763 72 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 72 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 72 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 72 N HN 0.000 8.315 8.380 -0.004 0.062 0.667