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 1pfn_1_A DATA FIRST_RESID 3 DATA SEQUENCE MSAKELRcQc VKTTSQVRPR HITSLEVIKA GPHcPTAQLI ATLKNGRKIc DATA SEQUENCE LDLQAPLYKK IIKKLLES 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 3 M HA 0.000 4.481 4.480 0.002 0.000 0.227 3 M C 0.000 176.300 176.300 -0.000 0.000 1.140 3 M CA 0.000 55.301 55.300 0.002 0.000 0.988 3 M CB 0.000 32.602 32.600 0.003 0.000 1.302 4 S N 1.232 116.932 115.700 -0.001 0.000 3.697 4 S HA -0.220 4.248 4.470 -0.004 0.000 0.388 4 S C -0.723 173.874 174.600 -0.005 0.000 0.941 4 S CA 0.995 59.193 58.200 -0.003 0.000 1.247 4 S CB -0.460 62.738 63.200 -0.003 0.000 0.904 4 S HN 0.552 8.862 8.310 -0.001 0.000 0.518 5 A N -1.746 121.071 122.820 -0.006 0.000 1.977 5 A HA -0.349 3.964 4.320 -0.012 0.000 0.256 5 A C -1.274 176.306 177.584 -0.007 0.000 1.365 5 A CA 1.021 53.052 52.037 -0.010 0.000 0.721 5 A CB -0.201 18.790 19.000 -0.016 0.000 1.192 5 A HN 0.048 8.195 8.150 -0.005 0.000 0.289 6 K N 1.611 122.010 120.400 -0.001 0.000 2.560 6 K HA -0.074 4.246 4.320 -0.000 0.000 0.276 6 K C -1.920 174.685 176.600 0.008 0.000 1.025 6 K CA -0.415 55.873 56.287 0.001 0.000 0.974 6 K CB 1.934 34.434 32.500 0.000 0.000 1.347 6 K HN -0.339 7.912 8.250 0.001 0.000 0.447 7 E N 1.970 122.177 120.200 0.012 0.000 5.927 7 E HA -0.289 4.074 4.350 0.021 0.000 0.230 7 E C -1.446 175.169 176.600 0.025 0.000 1.566 7 E CA 0.980 57.390 56.400 0.018 0.000 1.286 7 E CB -0.475 29.232 29.700 0.012 0.000 0.975 7 E HN 0.496 8.862 8.360 0.010 0.000 0.314 8 L N 4.019 125.268 121.223 0.042 0.000 3.358 8 L HA 0.123 4.487 4.340 0.040 0.000 0.169 8 L C -0.098 176.808 176.870 0.061 0.000 1.158 8 L CA 0.862 55.736 54.840 0.057 0.000 0.861 8 L CB 1.900 44.009 42.059 0.083 0.000 1.597 8 L HN 0.296 8.555 8.230 0.049 0.000 0.580 9 R N -3.143 117.414 120.500 0.095 0.000 2.518 9 R HA 0.166 4.505 4.340 -0.002 0.000 0.419 9 R C -1.184 175.121 176.300 0.008 0.000 0.902 9 R CA -0.249 55.862 56.100 0.017 0.000 1.146 9 R CB 1.998 32.265 30.300 -0.056 0.000 1.652 9 R HN -0.521 7.844 8.270 0.157 0.000 0.555 10 c N 0.582 119.241 118.600 0.098 0.000 2.527 10 c HA 0.039 4.666 4.570 0.094 0.000 0.396 10 c C 0.718 174.825 174.090 0.029 0.000 1.289 10 c CA 0.961 57.346 56.329 0.094 0.000 2.047 10 c CB 0.263 42.842 42.510 0.116 0.000 2.568 10 c HN 0.070 8.367 8.230 0.110 0.000 0.573 11 Q N 2.700 122.507 119.800 0.010 0.000 2.402 11 Q HA 0.050 4.389 4.340 -0.002 0.000 0.206 11 Q C -0.237 175.767 176.000 0.006 0.000 0.919 11 Q CA 0.614 56.417 55.803 0.000 0.000 0.923 11 Q CB 0.365 29.096 28.738 -0.011 0.000 1.048 11 Q HN 0.257 8.533 8.270 0.010 0.000 0.515 12 c N 1.518 120.125 118.600 0.012 0.000 2.357 12 c HA 0.232 4.805 4.570 0.005 0.000 0.300 12 c C -1.085 173.010 174.090 0.007 0.000 1.074 12 c CA -0.744 55.590 56.329 0.008 0.000 1.566 12 c CB -2.140 40.373 42.510 0.005 0.000 1.791 12 c HN -0.149 8.060 8.230 0.020 0.033 0.415 13 V N 6.313 126.231 119.914 0.006 0.000 3.036 13 V HA 0.129 4.252 4.120 0.005 0.000 0.308 13 V C -0.262 175.833 176.094 0.001 0.000 1.070 13 V CA -0.588 61.715 62.300 0.005 0.000 1.056 13 V CB 2.296 34.122 31.823 0.006 0.000 1.084 13 V HN 0.128 8.322 8.190 0.006 0.000 0.471 14 K N 0.445 120.844 120.400 -0.002 0.000 1.795 14 K HA -0.306 4.012 4.320 -0.003 0.000 0.138 14 K C -1.622 174.975 176.600 -0.004 0.000 1.027 14 K CA 1.833 58.119 56.287 -0.002 0.000 0.303 14 K CB -0.939 31.562 32.500 0.002 0.000 0.699 14 K HN 0.376 8.625 8.250 -0.002 0.000 0.789 15 T N -1.859 112.695 114.554 0.001 0.000 3.159 15 T HA 0.222 4.570 4.350 -0.005 0.000 0.343 15 T C -0.080 174.626 174.700 0.008 0.000 1.364 15 T CA -0.487 61.614 62.100 0.001 0.000 1.102 15 T CB 2.832 71.703 68.868 0.005 0.000 1.263 15 T HN -0.246 7.996 8.240 0.003 0.000 0.477 16 T N 7.458 122.018 114.554 0.010 0.000 3.591 16 T HA 0.149 4.507 4.350 0.013 0.000 0.232 16 T C 0.080 174.794 174.700 0.022 0.000 1.116 16 T CA -0.187 61.922 62.100 0.014 0.000 1.063 16 T CB -1.673 67.203 68.868 0.013 0.000 1.227 16 T HN 0.581 8.825 8.240 0.007 0.000 0.685 17 S N 1.906 117.621 115.700 0.025 0.000 2.603 17 S HA -0.259 4.235 4.470 0.041 0.000 0.229 17 S C 0.523 175.142 174.600 0.031 0.000 0.972 17 S CA 0.985 59.205 58.200 0.033 0.000 0.935 17 S CB -0.167 63.053 63.200 0.035 0.000 0.769 17 S HN -0.540 7.709 8.310 0.021 0.073 0.536 18 Q N -0.352 119.463 119.800 0.025 0.000 2.308 18 Q HA -0.200 4.153 4.340 0.022 0.000 0.209 18 Q C 0.203 176.220 176.000 0.029 0.000 0.985 18 Q CA 1.891 57.708 55.803 0.023 0.000 0.881 18 Q CB 0.025 28.773 28.738 0.017 0.000 0.917 18 Q HN 0.165 8.366 8.270 0.022 0.082 0.443 19 V N -0.960 118.975 119.914 0.035 0.000 2.785 19 V HA -0.071 4.074 4.120 0.042 0.000 0.300 19 V C -0.902 175.229 176.094 0.061 0.000 1.062 19 V CA -0.688 61.640 62.300 0.046 0.000 1.029 19 V CB 0.799 32.651 31.823 0.048 0.000 1.024 19 V HN -0.759 7.407 8.190 0.034 0.045 0.477 20 R N 3.608 124.160 120.500 0.087 0.000 2.643 20 R HA 0.308 4.685 4.340 0.062 0.000 0.272 20 R C -1.983 174.379 176.300 0.104 0.000 0.995 20 R CA -2.825 53.330 56.100 0.091 0.000 1.032 20 R CB -0.842 29.522 30.300 0.106 0.000 1.126 20 R HN -0.127 8.202 8.270 0.098 0.000 0.505 21 P HA 0.043 4.470 4.420 0.011 0.000 0.277 21 P C -0.874 176.308 177.300 -0.197 0.000 1.271 21 P CA -0.391 62.694 63.100 -0.026 0.000 0.795 21 P CB 0.635 32.315 31.700 -0.034 0.000 1.101 22 R N -2.338 117.998 120.500 -0.273 0.000 4.260 22 R HA -0.243 3.913 4.340 -0.308 0.000 0.270 22 R C -1.011 174.897 176.300 -0.654 0.000 0.260 22 R CA 0.267 56.036 56.100 -0.551 0.000 0.928 22 R CB -0.184 29.637 30.300 -0.798 0.000 1.227 22 R HN 0.060 8.245 8.270 -0.142 0.000 0.435 23 H N -4.836 114.237 119.070 0.005 0.000 2.581 23 H HA -0.370 4.189 4.556 0.005 0.000 0.318 23 H C -1.437 173.896 175.328 0.008 0.000 1.041 23 H CA 1.048 57.100 56.048 0.006 0.000 1.140 23 H CB -2.114 27.651 29.762 0.005 0.000 1.421 23 H HN 0.140 8.190 8.280 -0.383 0.000 0.396 24 I N -2.720 117.907 120.570 0.094 0.000 3.244 24 I HA -0.229 4.013 4.170 0.120 0.000 0.314 24 I C -0.324 175.828 176.117 0.059 0.000 1.043 24 I CA -0.303 61.048 61.300 0.086 0.000 1.099 24 I CB 1.220 39.250 38.000 0.050 0.000 1.449 24 I HN -0.481 7.692 8.210 0.007 0.042 0.625 25 T N 1.185 115.768 114.554 0.048 0.000 3.250 25 T HA 0.171 4.540 4.350 0.032 0.000 0.265 25 T C -0.525 174.192 174.700 0.030 0.000 0.973 25 T CA -0.207 61.914 62.100 0.035 0.000 1.040 25 T CB 2.048 70.936 68.868 0.033 0.000 1.167 25 T HN 0.048 8.319 8.240 0.051 0.000 0.471 26 S N 0.389 116.108 115.700 0.032 0.000 2.578 26 S HA 0.182 4.670 4.470 0.030 0.000 0.272 26 S C -2.739 171.881 174.600 0.033 0.000 1.145 26 S CA 0.172 58.390 58.200 0.030 0.000 0.835 26 S CB 2.895 66.109 63.200 0.024 0.000 1.104 26 S HN -0.715 7.617 8.310 0.036 0.000 0.458 27 L N -2.859 118.385 121.223 0.035 0.000 2.466 27 L HA 0.542 4.900 4.340 0.031 0.000 0.258 27 L C -1.778 175.109 176.870 0.028 0.000 0.973 27 L CA -1.002 53.859 54.840 0.035 0.000 0.826 27 L CB 3.771 45.860 42.059 0.050 0.000 1.372 27 L HN -0.031 8.220 8.230 0.034 0.000 0.409 28 E N 1.953 122.165 120.200 0.020 0.000 2.283 28 E HA 0.185 4.544 4.350 0.016 0.000 0.271 28 E C -1.335 175.266 176.600 0.003 0.000 1.031 28 E CA -1.116 55.292 56.400 0.013 0.000 0.868 28 E CB 1.418 31.125 29.700 0.012 0.000 1.094 28 E HN -0.084 8.189 8.360 0.019 0.099 0.401 29 V N 1.981 121.895 119.914 -0.000 0.000 2.380 29 V HA 0.189 4.286 4.120 -0.039 0.000 0.272 29 V C -1.328 174.755 176.094 -0.018 0.000 1.011 29 V CA -1.090 61.198 62.300 -0.019 0.000 0.826 29 V CB -0.217 31.600 31.823 -0.011 0.000 1.040 29 V HN 0.220 8.413 8.190 0.006 0.000 0.441 30 I N 7.926 128.483 120.570 -0.022 0.000 2.392 30 I HA 0.162 4.325 4.170 -0.012 0.000 0.295 30 I C -0.937 175.159 176.117 -0.035 0.000 0.985 30 I CA -1.422 59.868 61.300 -0.016 0.000 1.221 30 I CB 1.993 39.996 38.000 0.006 0.000 1.366 30 I HN 0.270 8.465 8.210 -0.026 0.000 0.467 31 K N 6.659 127.035 120.400 -0.039 0.000 2.386 31 K HA -0.016 4.273 4.320 -0.052 0.000 0.249 31 K C -0.880 175.681 176.600 -0.065 0.000 1.055 31 K CA -0.657 55.600 56.287 -0.049 0.000 0.930 31 K CB 1.454 33.929 32.500 -0.042 0.000 1.230 31 K HN 0.324 8.555 8.250 -0.032 0.000 0.507 32 A N -0.573 122.207 122.820 -0.067 0.000 2.666 32 A HA 0.165 4.727 4.320 -0.090 -0.296 0.301 32 A C 0.137 177.652 177.584 -0.116 0.000 1.470 32 A CA 0.154 52.141 52.037 -0.084 0.000 1.159 32 A CB -0.606 18.357 19.000 -0.063 0.000 1.116 32 A HN 0.282 8.399 8.150 -0.056 0.000 0.548 33 G N 3.599 112.288 108.800 -0.186 0.000 2.514 33 G HA2 0.188 4.059 3.960 -0.149 0.000 0.245 33 G HA3 0.188 3.955 3.960 -0.322 0.000 0.245 33 G C -1.637 173.116 174.900 -0.245 0.000 1.488 33 G CA -0.796 44.165 45.100 -0.233 0.000 1.063 33 G HN -0.343 7.823 8.290 -0.207 0.000 0.557 34 P HA -0.077 4.282 4.420 -0.100 0.000 0.211 34 P C 0.190 177.395 177.300 -0.158 0.000 1.188 34 P CA 2.214 65.221 63.100 -0.155 0.000 0.904 34 P CB 0.548 32.204 31.700 -0.074 0.000 0.765 35 H N -4.538 114.528 119.070 -0.007 0.000 2.489 35 H HA -0.133 4.420 4.556 -0.006 0.000 0.295 35 H C -0.113 175.211 175.328 -0.008 0.000 1.082 35 H CA 1.452 57.496 56.048 -0.007 0.000 1.295 35 H CB -0.365 29.394 29.762 -0.006 0.000 1.380 35 H HN -0.045 8.090 8.280 -0.242 0.000 0.548 36 c N 1.780 120.169 118.600 -0.351 0.000 2.621 36 c HA 0.426 5.005 4.570 0.015 0.000 0.272 36 c C -1.551 172.459 174.090 -0.133 0.000 1.119 36 c CA -3.660 52.596 56.329 -0.121 0.000 1.593 36 c CB -0.668 41.787 42.510 -0.091 0.000 1.749 36 c HN 0.258 8.054 8.230 -0.764 -0.024 0.420 37 P HA 0.174 4.691 4.420 -0.077 -0.143 0.229 37 P C -0.831 176.441 177.300 -0.047 0.000 1.160 37 P CA 0.760 63.824 63.100 -0.061 0.000 0.777 37 P CB 0.259 31.937 31.700 -0.037 0.000 0.814 38 T N -0.286 114.245 114.554 -0.038 0.000 2.902 38 T HA -0.004 4.328 4.350 -0.030 0.000 0.280 38 T C -1.041 173.634 174.700 -0.041 0.000 0.992 38 T CA -1.698 60.383 62.100 -0.032 0.000 1.015 38 T CB 1.583 70.439 68.868 -0.019 0.000 1.044 38 T HN -0.696 7.471 8.240 -0.033 0.053 0.520 39 A N 3.198 125.992 122.820 -0.044 0.000 2.488 39 A HA -0.086 4.200 4.320 -0.057 0.000 0.249 39 A C -1.473 176.078 177.584 -0.055 0.000 1.083 39 A CA 0.726 52.729 52.037 -0.057 0.000 0.768 39 A CB 0.113 19.072 19.000 -0.069 0.000 1.017 39 A HN 0.375 8.501 8.150 -0.040 0.000 0.496 40 Q N 3.161 122.931 119.800 -0.051 0.000 2.321 40 Q HA 0.275 4.594 4.340 -0.035 0.000 0.270 40 Q C -2.165 173.807 176.000 -0.046 0.000 1.032 40 Q CA -0.792 54.991 55.803 -0.034 0.000 0.784 40 Q CB 3.714 32.453 28.738 0.001 0.000 1.264 40 Q HN -0.094 8.145 8.270 -0.052 0.000 0.448 41 L N 5.825 127.015 121.223 -0.056 0.000 2.409 41 L HA 0.382 4.772 4.340 -0.049 -0.079 0.272 41 L C -2.578 174.275 176.870 -0.029 0.000 0.980 41 L CA -0.496 54.307 54.840 -0.061 0.000 0.826 41 L CB 3.514 45.496 42.059 -0.129 0.000 1.268 41 L HN 0.266 8.464 8.230 -0.053 0.000 0.407 42 I N 3.577 124.141 120.570 -0.011 0.000 2.982 42 I HA 0.455 4.721 4.170 0.003 -0.095 0.312 42 I C -1.215 174.910 176.117 0.012 0.000 1.041 42 I CA -3.171 58.130 61.300 0.003 0.000 1.053 42 I CB 3.685 41.690 38.000 0.008 0.000 1.248 42 I HN -0.238 7.967 8.210 -0.009 0.000 0.471 43 A N 1.105 123.937 122.820 0.020 0.000 2.552 43 A HA 0.767 5.105 4.320 0.030 0.000 0.288 43 A C -2.296 175.305 177.584 0.028 0.000 1.193 43 A CA -0.862 51.193 52.037 0.030 0.000 0.713 43 A CB 3.105 22.130 19.000 0.041 0.000 1.305 43 A HN 0.263 8.423 8.150 0.017 0.000 0.424 44 T N -1.671 112.903 114.554 0.034 0.000 2.993 44 T HA 0.807 5.437 4.350 0.026 -0.264 0.312 44 T C -1.107 173.617 174.700 0.040 0.000 1.115 44 T CA -1.023 61.095 62.100 0.031 0.000 1.027 44 T CB 2.982 71.865 68.868 0.025 0.000 1.116 44 T HN 0.041 8.304 8.240 0.039 0.000 0.464 45 L N 1.337 122.583 121.223 0.038 0.000 2.585 45 L HA 0.333 4.718 4.340 0.075 0.000 0.260 45 L C 0.518 177.414 176.870 0.043 0.000 1.085 45 L CA -2.638 52.234 54.840 0.053 0.000 0.913 45 L CB 1.882 43.967 42.059 0.042 0.000 1.638 45 L HN -0.167 8.080 8.230 0.029 0.000 0.531 46 K N -0.856 119.573 120.400 0.048 0.000 2.062 46 K HA -0.271 4.072 4.320 0.038 0.000 0.205 46 K C 0.827 177.434 176.600 0.013 0.000 1.051 46 K CA 1.989 58.297 56.287 0.035 0.000 0.941 46 K CB 0.183 32.709 32.500 0.043 0.000 0.719 46 K HN -0.201 8.086 8.250 0.061 0.000 0.440 47 N N -0.683 118.016 118.700 -0.001 0.000 2.508 47 N HA 0.048 4.785 4.740 -0.005 0.000 0.253 47 N C -0.425 175.085 175.510 0.000 0.000 1.145 47 N CA -0.537 52.509 53.050 -0.007 0.000 0.973 47 N CB -0.844 37.630 38.487 -0.021 0.000 1.305 47 N HN -0.299 8.077 8.380 -0.007 0.000 0.506 48 G N 1.660 110.463 108.800 0.005 0.000 2.498 48 G HA2 -0.350 3.617 3.960 0.011 0.000 0.295 48 G HA3 -0.350 3.614 3.960 0.006 0.000 0.295 48 G C -1.122 173.781 174.900 0.005 0.000 0.657 48 G CA 1.015 46.120 45.100 0.007 0.000 1.702 48 G HN -0.012 8.280 8.290 0.005 0.000 0.369 49 R N -1.278 119.226 120.500 0.007 0.000 2.869 49 R HA 0.271 4.614 4.340 0.004 0.000 0.263 49 R C -2.454 173.852 176.300 0.011 0.000 1.066 49 R CA -1.774 54.330 56.100 0.006 0.000 0.960 49 R CB 2.077 32.378 30.300 0.002 0.000 1.221 49 R HN -0.913 7.359 8.270 0.011 0.004 0.474 50 K N 0.114 120.520 120.400 0.010 0.000 2.565 50 K HA 0.363 4.832 4.320 0.018 -0.139 0.249 50 K C -1.236 175.372 176.600 0.013 0.000 0.958 50 K CA -0.636 55.659 56.287 0.013 0.000 0.806 50 K CB 1.484 33.990 32.500 0.011 0.000 1.194 50 K HN 0.186 8.440 8.250 0.007 0.000 0.434 51 I N -0.744 119.837 120.570 0.018 0.000 4.701 51 I HA 0.285 4.463 4.170 0.013 0.000 0.198 51 I C -1.487 174.639 176.117 0.016 0.000 1.312 51 I CA -2.639 58.671 61.300 0.018 0.000 1.480 51 I CB 1.378 39.392 38.000 0.024 0.000 1.461 51 I HN -0.048 8.176 8.210 0.023 0.000 0.513 52 c N -2.327 116.283 118.600 0.017 0.000 3.279 52 c HA 0.217 4.831 4.570 0.010 -0.038 0.386 52 c C -2.251 171.845 174.090 0.010 0.000 1.081 52 c CA -0.390 55.945 56.329 0.010 0.000 1.192 52 c CB 1.757 44.269 42.510 0.003 0.000 1.552 52 c HN -0.043 8.200 8.230 0.021 0.000 0.559 53 L N 0.936 122.158 121.223 -0.000 0.000 2.171 53 L HA 0.379 4.728 4.340 0.015 0.000 0.253 53 L C -1.907 174.927 176.870 -0.059 0.000 1.054 53 L CA -1.233 53.608 54.840 0.001 0.000 0.927 53 L CB 3.159 45.249 42.059 0.051 0.000 1.513 53 L HN -0.156 8.067 8.230 -0.011 0.000 0.471 54 D N -2.842 117.514 120.400 -0.075 0.000 2.588 54 D HA 0.194 4.748 4.640 -0.143 0.000 0.268 54 D C -0.478 175.568 176.300 -0.424 0.000 1.176 54 D CA -0.742 53.166 54.000 -0.153 0.000 1.080 54 D CB 1.769 42.531 40.800 -0.062 0.000 1.186 54 D HN 0.019 8.385 8.370 -0.008 0.000 0.619 55 L N -1.215 119.764 121.223 -0.407 0.000 2.840 55 L HA 0.173 3.439 4.340 -1.790 0.000 0.249 55 L C 0.310 177.092 176.870 -0.147 0.000 1.119 55 L CA 0.204 54.627 54.840 -0.696 0.000 0.930 55 L CB 1.707 43.519 42.059 -0.412 0.000 1.295 55 L HN 0.196 8.293 8.230 -0.223 0.000 0.534 56 Q N -0.872 118.912 119.800 -0.027 0.000 2.375 56 Q HA -0.046 4.360 4.340 0.110 0.000 0.316 56 Q C -1.181 174.891 176.000 0.119 0.000 0.927 56 Q CA -0.234 55.612 55.803 0.072 0.000 1.029 56 Q CB -0.046 28.707 28.738 0.025 0.000 1.202 56 Q HN -0.133 8.093 8.270 -0.073 0.000 0.431 57 A N -1.272 121.686 122.820 0.230 0.000 2.572 57 A HA 0.489 4.877 4.320 0.114 0.000 0.295 57 A C -2.378 175.326 177.584 0.201 0.000 1.072 57 A CA -2.301 49.845 52.037 0.183 0.000 0.691 57 A CB 1.512 20.599 19.000 0.145 0.000 1.291 57 A HN -0.846 7.450 8.150 0.389 0.087 0.404 58 P HA 0.027 4.396 4.420 -0.085 0.000 0.245 58 P C -0.074 177.210 177.300 -0.027 0.000 1.212 58 P CA 0.733 63.822 63.100 -0.018 0.000 0.774 58 P CB 0.616 32.307 31.700 -0.014 0.000 0.999 59 L N -0.659 120.600 121.223 0.060 0.000 2.007 59 L HA -0.209 4.143 4.340 0.021 0.000 0.205 59 L C 1.540 178.447 176.870 0.062 0.000 1.073 59 L CA 2.772 57.648 54.840 0.061 0.000 0.744 59 L CB -0.565 41.551 42.059 0.095 0.000 0.898 59 L HN -0.310 7.911 8.230 0.115 0.078 0.435 60 Y N -4.015 116.286 120.300 0.001 0.000 2.421 60 Y HA -0.278 4.272 4.550 0.000 0.000 0.292 60 Y C 0.901 176.799 175.900 -0.003 0.000 1.136 60 Y CA 1.744 59.844 58.100 0.000 0.000 1.255 60 Y CB -1.135 37.327 38.460 0.003 0.000 0.991 60 Y HN -0.276 8.267 8.280 0.438 0.000 0.552 61 K N -0.950 118.936 120.400 -0.858 0.000 2.283 61 K HA -0.340 3.412 4.320 -0.946 0.000 0.202 61 K C 2.276 178.683 176.600 -0.322 0.000 1.048 61 K CA 2.831 58.681 56.287 -0.729 0.000 0.948 61 K CB -0.619 31.582 32.500 -0.498 0.000 0.742 61 K HN -0.205 7.572 8.250 -0.568 0.133 0.458 62 K N -0.766 119.512 120.400 -0.202 0.000 2.228 62 K HA -0.192 4.062 4.320 -0.111 0.000 0.202 62 K C 2.155 178.698 176.600 -0.094 0.000 1.051 62 K CA 2.669 58.887 56.287 -0.114 0.000 0.960 62 K CB -0.001 32.456 32.500 -0.071 0.000 0.743 62 K HN -0.500 7.477 8.250 -0.187 0.160 0.458 63 I N 0.759 121.279 120.570 -0.083 0.000 2.141 63 I HA -0.469 3.682 4.170 -0.032 0.000 0.236 63 I C 1.673 177.763 176.117 -0.044 0.000 1.071 63 I CA 3.603 64.883 61.300 -0.034 0.000 1.345 63 I CB 0.114 38.134 38.000 0.033 0.000 1.066 63 I HN -0.840 7.154 8.210 -0.102 0.155 0.406 64 I N -1.235 119.294 120.570 -0.068 0.000 2.264 64 I HA -0.642 3.522 4.170 -0.009 0.000 0.248 64 I C 1.967 178.044 176.117 -0.066 0.000 1.111 64 I CA 4.368 65.637 61.300 -0.052 0.000 1.382 64 I CB -0.508 37.447 38.000 -0.076 0.000 1.060 64 I HN -0.216 7.927 8.210 -0.111 0.000 0.418 65 K N -1.423 118.919 120.400 -0.098 0.000 2.147 65 K HA -0.330 3.951 4.320 -0.066 0.000 0.205 65 K C 2.287 178.854 176.600 -0.055 0.000 1.049 65 K CA 3.483 59.724 56.287 -0.076 0.000 0.936 65 K CB -0.448 31.998 32.500 -0.090 0.000 0.722 65 K HN -0.290 7.869 8.250 -0.139 0.007 0.446 66 K N -1.840 118.528 120.400 -0.055 0.000 2.288 66 K HA -0.151 4.352 4.320 -0.044 -0.209 0.201 66 K C 1.481 178.062 176.600 -0.031 0.000 1.048 66 K CA 2.297 58.557 56.287 -0.045 0.000 0.956 66 K CB 0.007 32.476 32.500 -0.051 0.000 0.746 66 K HN -0.548 7.534 8.250 -0.064 0.130 0.461 67 L N -2.832 118.375 121.223 -0.026 0.000 2.375 67 L HA -0.122 4.211 4.340 -0.011 0.000 0.215 67 L C 1.293 178.155 176.870 -0.014 0.000 1.108 67 L CA 1.899 56.730 54.840 -0.014 0.000 0.830 67 L CB 0.348 42.405 42.059 -0.003 0.000 0.959 67 L HN -0.720 7.318 8.230 -0.031 0.174 0.457 68 L N -2.003 119.208 121.223 -0.020 0.000 2.162 68 L HA -0.177 4.155 4.340 -0.012 0.000 0.205 68 L C 1.483 178.342 176.870 -0.017 0.000 1.086 68 L CA 2.233 57.062 54.840 -0.018 0.000 0.778 68 L CB 0.271 42.316 42.059 -0.023 0.000 0.928 68 L HN -0.225 7.842 8.230 -0.028 0.146 0.446 69 E N -0.733 119.454 120.200 -0.022 0.000 2.233 69 E HA -0.305 4.034 4.350 -0.019 0.000 0.199 69 E C 0.583 177.174 176.600 -0.015 0.000 1.004 69 E CA 1.886 58.275 56.400 -0.020 0.000 0.819 69 E CB -0.147 29.538 29.700 -0.024 0.000 0.738 69 E HN -0.535 7.809 8.360 -0.027 0.000 0.478 70 S N 0.000 115.692 115.700 -0.013 0.000 0.000 70 S HA 0.000 4.465 4.470 -0.009 0.000 0.000 70 S CA 0.000 58.195 58.200 -0.009 0.000 0.000 70 S CB 0.000 63.196 63.200 -0.007 0.000 0.000 70 S HN 0.000 8.261 8.310 -0.014 0.041 0.000