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 1pfm_1_B 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 4.477 4.480 -0.005 0.000 0.227 3 M C 0.000 176.297 176.300 -0.005 0.000 1.140 3 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 3 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 4 S N 2.232 117.928 115.700 -0.007 0.000 2.387 4 S HA 0.326 4.793 4.470 -0.005 0.000 0.211 4 S C -1.922 172.671 174.600 -0.012 0.000 1.055 4 S CA 0.570 58.765 58.200 -0.009 0.000 1.133 4 S CB 0.983 64.175 63.200 -0.012 0.000 1.235 4 S HN -0.177 8.128 8.310 -0.008 0.000 0.425 5 A N 3.664 126.479 122.820 -0.008 0.000 2.483 5 A HA 0.244 4.556 4.320 -0.013 0.000 0.298 5 A C -1.979 175.602 177.584 -0.004 0.000 1.052 5 A CA 0.759 52.790 52.037 -0.009 0.000 0.978 5 A CB 0.964 19.958 19.000 -0.010 0.000 1.506 5 A HN 0.100 8.248 8.150 -0.005 0.000 0.388 6 K N 1.151 121.551 120.400 -0.000 0.000 2.735 6 K HA 0.055 4.376 4.320 0.003 0.000 0.295 6 K C -2.040 174.566 176.600 0.011 0.000 1.052 6 K CA -1.073 55.216 56.287 0.005 0.000 0.853 6 K CB 1.211 33.714 32.500 0.006 0.000 1.535 6 K HN -0.192 8.057 8.250 -0.001 0.000 0.383 7 E N 0.359 120.567 120.200 0.013 0.000 2.493 7 E HA -0.187 4.176 4.350 0.021 0.000 0.255 7 E C -1.054 175.563 176.600 0.028 0.000 0.999 7 E CA 1.161 57.572 56.400 0.019 0.000 0.934 7 E CB 0.104 29.812 29.700 0.014 0.000 0.940 7 E HN 0.107 8.473 8.360 0.009 0.000 0.473 8 L N 6.510 127.760 121.223 0.046 0.000 3.414 8 L HA 0.306 4.674 4.340 0.047 0.000 0.172 8 L C 0.005 176.916 176.870 0.067 0.000 1.268 8 L CA 0.598 55.478 54.840 0.066 0.000 0.871 8 L CB 2.371 44.493 42.059 0.105 0.000 1.470 8 L HN 0.371 8.631 8.230 0.051 0.000 0.600 9 R N -2.125 118.445 120.500 0.116 0.000 2.857 9 R HA 0.103 4.451 4.340 0.012 0.000 0.216 9 R C -1.759 174.608 176.300 0.112 0.000 1.555 9 R CA -0.373 55.748 56.100 0.035 0.000 1.408 9 R CB 0.454 30.689 30.300 -0.108 0.000 1.553 9 R HN -0.353 7.938 8.270 0.199 0.099 0.708 10 c N 0.646 119.328 118.600 0.137 0.000 2.576 10 c HA 0.259 4.998 4.570 0.281 0.000 0.401 10 c C 1.233 175.365 174.090 0.069 0.000 1.314 10 c CA -0.151 56.268 56.329 0.151 0.000 1.855 10 c CB -0.347 42.214 42.510 0.086 0.000 2.537 10 c HN 0.089 8.375 8.230 0.093 0.000 0.578 11 Q N 3.851 123.692 119.800 0.068 0.000 2.308 11 Q HA -0.254 4.084 4.340 -0.003 0.000 0.209 11 Q C -1.013 174.999 176.000 0.021 0.000 0.985 11 Q CA 1.968 57.785 55.803 0.023 0.000 0.881 11 Q CB 0.279 29.035 28.738 0.030 0.000 0.917 11 Q HN 0.406 8.752 8.270 0.127 0.000 0.443 12 c N -2.356 116.261 118.600 0.028 0.000 2.442 12 c HA 0.136 4.714 4.570 0.014 0.000 0.335 12 c C -1.482 172.619 174.090 0.018 0.000 1.134 12 c CA -1.299 55.041 56.329 0.018 0.000 1.344 12 c CB -0.767 41.752 42.510 0.015 0.000 1.956 12 c HN -0.055 8.157 8.230 0.041 0.043 0.438 13 V N 8.384 128.307 119.914 0.015 0.000 2.583 13 V HA 0.167 4.296 4.120 0.015 0.000 0.287 13 V C -0.469 175.631 176.094 0.010 0.000 1.051 13 V CA 0.133 62.440 62.300 0.013 0.000 1.010 13 V CB 1.603 33.433 31.823 0.011 0.000 0.988 13 V HN 0.172 8.369 8.190 0.012 0.000 0.478 14 K N 3.784 124.188 120.400 0.008 0.000 0.828 14 K HA -0.249 4.074 4.320 0.005 0.000 0.748 14 K C -1.554 175.050 176.600 0.007 0.000 2.472 14 K CA 0.646 56.937 56.287 0.006 0.000 1.651 14 K CB 0.431 32.936 32.500 0.007 0.000 2.739 14 K HN 0.172 8.427 8.250 0.008 0.000 0.233 15 T N 0.725 115.284 114.554 0.007 0.000 2.817 15 T HA 0.123 4.477 4.350 0.007 0.000 0.293 15 T C 0.849 175.557 174.700 0.014 0.000 0.964 15 T CA 0.138 62.244 62.100 0.010 0.000 1.085 15 T CB 0.812 69.687 68.868 0.012 0.000 0.921 15 T HN -0.009 8.235 8.240 0.007 0.000 0.502 16 T N 8.584 123.147 114.554 0.016 0.000 3.591 16 T HA 0.129 4.489 4.350 0.016 0.000 0.232 16 T C -0.173 174.541 174.700 0.023 0.000 1.116 16 T CA 0.057 62.167 62.100 0.018 0.000 1.063 16 T CB -1.774 67.104 68.868 0.017 0.000 1.227 16 T HN 0.512 8.676 8.240 0.015 0.085 0.685 17 S N 1.647 117.361 115.700 0.024 0.000 2.603 17 S HA -0.180 4.311 4.470 0.034 0.000 0.229 17 S C 0.415 175.031 174.600 0.026 0.000 0.972 17 S CA 1.905 60.123 58.200 0.029 0.000 0.935 17 S CB 0.039 63.256 63.200 0.030 0.000 0.769 17 S HN -0.580 7.668 8.310 0.022 0.075 0.536 18 Q N -0.651 119.162 119.800 0.022 0.000 2.308 18 Q HA -0.248 4.104 4.340 0.019 0.000 0.209 18 Q C 0.270 176.284 176.000 0.025 0.000 0.985 18 Q CA 1.182 56.998 55.803 0.021 0.000 0.881 18 Q CB -0.189 28.559 28.738 0.017 0.000 0.917 18 Q HN 0.043 8.248 8.270 0.020 0.077 0.443 19 V N 1.388 121.319 119.914 0.029 0.000 2.644 19 V HA -0.013 4.129 4.120 0.037 0.000 0.295 19 V C -0.615 175.503 176.094 0.039 0.000 1.053 19 V CA -0.675 61.647 62.300 0.036 0.000 0.987 19 V CB 0.680 32.526 31.823 0.038 0.000 1.006 19 V HN -0.842 7.322 8.190 0.028 0.043 0.472 20 R N 4.623 125.151 120.500 0.047 0.000 2.540 20 R HA 0.276 4.633 4.340 0.028 0.000 0.287 20 R C -1.956 174.364 176.300 0.035 0.000 0.980 20 R CA -2.459 53.663 56.100 0.037 0.000 0.966 20 R CB 1.103 31.425 30.300 0.037 0.000 1.106 20 R HN 0.044 8.348 8.270 0.058 0.000 0.480 21 P HA 0.179 4.606 4.420 0.011 0.000 0.282 21 P C -1.638 175.626 177.300 -0.061 0.000 1.262 21 P CA -0.226 62.870 63.100 -0.007 0.000 0.773 21 P CB 0.970 32.664 31.700 -0.009 0.000 0.879 22 R N 1.901 122.342 120.500 -0.099 0.000 4.750 22 R HA 0.057 4.270 4.340 -0.212 0.000 0.036 22 R C -0.324 175.788 176.300 -0.313 0.000 0.797 22 R CA 1.360 57.292 56.100 -0.280 0.000 2.150 22 R CB 0.734 30.736 30.300 -0.496 0.000 1.192 22 R HN 0.305 8.550 8.270 -0.042 0.000 0.453 23 H N -1.103 117.970 119.070 0.005 0.000 2.536 23 H HA 0.173 4.731 4.556 0.004 0.000 0.276 23 H C -0.294 175.038 175.328 0.007 0.000 1.019 23 H CA -0.406 55.645 56.048 0.005 0.000 1.159 23 H CB 0.024 29.789 29.762 0.004 0.000 1.373 23 H HN 0.087 8.213 8.280 -0.255 0.000 0.584 24 I N -1.008 119.613 120.570 0.085 0.000 3.466 24 I HA -0.381 3.834 4.170 0.075 0.000 0.272 24 I C 0.117 176.265 176.117 0.051 0.000 1.305 24 I CA 1.361 62.699 61.300 0.063 0.000 1.307 24 I CB 0.784 38.807 38.000 0.038 0.000 1.365 24 I HN -0.779 7.434 8.210 0.034 0.018 0.629 25 T N 2.088 116.667 114.554 0.041 0.000 3.250 25 T HA 0.196 4.565 4.350 0.031 0.000 0.265 25 T C -0.301 174.415 174.700 0.026 0.000 0.973 25 T CA -0.560 61.559 62.100 0.032 0.000 1.040 25 T CB 1.527 70.413 68.868 0.031 0.000 1.167 25 T HN 0.274 8.538 8.240 0.040 0.000 0.471 26 S N 0.182 115.898 115.700 0.027 0.000 2.578 26 S HA 0.178 4.663 4.470 0.026 0.000 0.272 26 S C -2.689 171.927 174.600 0.028 0.000 1.145 26 S CA 0.527 58.742 58.200 0.025 0.000 0.835 26 S CB 2.965 66.178 63.200 0.021 0.000 1.104 26 S HN -0.719 7.608 8.310 0.030 0.000 0.458 27 L N -2.849 118.392 121.223 0.030 0.000 2.466 27 L HA 0.560 4.916 4.340 0.027 0.000 0.258 27 L C -1.689 175.197 176.870 0.026 0.000 0.973 27 L CA -0.987 53.872 54.840 0.031 0.000 0.826 27 L CB 3.824 45.907 42.059 0.041 0.000 1.372 27 L HN -0.072 8.176 8.230 0.030 0.000 0.409 28 E N 1.792 122.004 120.200 0.020 0.000 2.283 28 E HA 0.176 4.536 4.350 0.015 0.000 0.271 28 E C -1.354 175.250 176.600 0.007 0.000 1.031 28 E CA -1.167 55.241 56.400 0.014 0.000 0.868 28 E CB 1.431 31.139 29.700 0.013 0.000 1.094 28 E HN -0.077 8.199 8.360 0.020 0.096 0.401 29 V N 1.873 121.788 119.914 0.000 0.000 2.340 29 V HA 0.273 4.374 4.120 -0.031 0.000 0.277 29 V C -1.165 174.916 176.094 -0.023 0.000 1.017 29 V CA -1.146 61.142 62.300 -0.019 0.000 0.820 29 V CB 0.092 31.905 31.823 -0.016 0.000 1.028 29 V HN 0.232 8.424 8.190 0.004 0.000 0.436 30 I N 7.714 128.268 120.570 -0.026 0.000 2.412 30 I HA 0.212 4.370 4.170 -0.020 0.000 0.296 30 I C -1.018 175.072 176.117 -0.045 0.000 0.987 30 I CA -1.356 59.929 61.300 -0.024 0.000 1.180 30 I CB 2.264 40.261 38.000 -0.006 0.000 1.340 30 I HN 0.117 8.311 8.210 -0.027 0.000 0.455 31 K N 6.290 126.661 120.400 -0.049 0.000 2.273 31 K HA -0.030 4.250 4.320 -0.067 0.000 0.240 31 K C -0.982 175.573 176.600 -0.075 0.000 1.056 31 K CA -0.446 55.804 56.287 -0.061 0.000 0.910 31 K CB 1.251 33.719 32.500 -0.053 0.000 1.196 31 K HN 0.252 8.478 8.250 -0.040 0.000 0.509 32 A N -0.696 122.076 122.820 -0.079 0.000 2.457 32 A HA 0.096 4.573 4.320 -0.109 -0.222 0.298 32 A C 0.198 177.705 177.584 -0.128 0.000 1.288 32 A CA 0.195 52.173 52.037 -0.099 0.000 0.956 32 A CB -0.335 18.619 19.000 -0.076 0.000 1.135 32 A HN 0.283 8.392 8.150 -0.069 0.000 0.535 33 G N 3.822 112.499 108.800 -0.206 0.000 2.514 33 G HA2 0.219 4.091 3.960 -0.147 0.000 0.245 33 G HA3 0.219 3.987 3.960 -0.321 0.000 0.245 33 G C -1.549 173.209 174.900 -0.237 0.000 1.488 33 G CA -0.833 44.126 45.100 -0.236 0.000 1.063 33 G HN -0.417 7.727 8.290 -0.243 0.000 0.557 34 P HA -0.130 4.239 4.420 -0.085 0.000 0.213 34 P C -0.210 177.016 177.300 -0.124 0.000 1.176 34 P CA 2.130 65.156 63.100 -0.124 0.000 0.894 34 P CB 0.563 32.238 31.700 -0.041 0.000 0.771 35 H N -6.388 112.678 119.070 -0.007 0.000 2.518 35 H HA -0.121 4.432 4.556 -0.006 0.000 0.289 35 H C -1.327 173.996 175.328 -0.008 0.000 1.051 35 H CA 0.609 56.654 56.048 -0.006 0.000 1.280 35 H CB -0.648 29.110 29.762 -0.006 0.000 1.380 35 H HN -0.175 7.995 8.280 -0.184 0.000 0.566 36 c N 2.091 120.448 118.600 -0.404 0.000 2.814 36 c HA 0.642 5.194 4.570 -0.029 0.000 0.269 36 c C -1.834 172.164 174.090 -0.152 0.000 1.090 36 c CA -3.282 52.940 56.329 -0.179 0.000 1.492 36 c CB -0.008 42.393 42.510 -0.183 0.000 1.825 36 c HN 0.239 7.981 8.230 -0.697 0.070 0.442 37 P HA 0.156 4.639 4.420 -0.079 -0.111 0.233 37 P C -0.790 176.478 177.300 -0.054 0.000 1.167 37 P CA 0.698 63.758 63.100 -0.066 0.000 0.770 37 P CB 0.320 31.996 31.700 -0.041 0.000 0.837 38 T N -0.408 114.118 114.554 -0.046 0.000 2.922 38 T HA -0.031 4.297 4.350 -0.036 0.000 0.285 38 T C -0.767 173.903 174.700 -0.049 0.000 1.005 38 T CA -1.687 60.390 62.100 -0.038 0.000 1.061 38 T CB 1.607 70.461 68.868 -0.023 0.000 1.007 38 T HN -0.700 7.456 8.240 -0.044 0.058 0.502 39 A N 4.384 127.173 122.820 -0.053 0.000 2.524 39 A HA -0.139 4.140 4.320 -0.069 0.000 0.250 39 A C -1.032 176.519 177.584 -0.055 0.000 1.078 39 A CA 1.147 53.144 52.037 -0.066 0.000 0.761 39 A CB 0.116 19.063 19.000 -0.087 0.000 1.012 39 A HN 0.299 8.420 8.150 -0.049 0.000 0.500 40 Q N 4.572 124.342 119.800 -0.050 0.000 2.456 40 Q HA 0.228 4.557 4.340 -0.020 0.000 0.252 40 Q C -2.284 173.700 176.000 -0.028 0.000 1.042 40 Q CA -0.957 54.831 55.803 -0.026 0.000 0.766 40 Q CB 1.559 30.296 28.738 -0.001 0.000 1.196 40 Q HN -0.031 8.205 8.270 -0.058 0.000 0.504 41 L N 6.329 127.531 121.223 -0.035 0.000 2.296 41 L HA 0.280 4.678 4.340 -0.029 -0.076 0.286 41 L C -2.163 174.702 176.870 -0.007 0.000 1.023 41 L CA -0.694 54.127 54.840 -0.033 0.000 0.812 41 L CB 2.447 44.467 42.059 -0.065 0.000 1.223 41 L HN 0.243 8.451 8.230 -0.037 0.000 0.421 42 I N 4.341 124.913 120.570 0.003 0.000 2.982 42 I HA 0.391 4.660 4.170 0.013 -0.091 0.312 42 I C -1.237 174.891 176.117 0.018 0.000 1.041 42 I CA -3.118 58.190 61.300 0.013 0.000 1.053 42 I CB 3.592 41.601 38.000 0.015 0.000 1.248 42 I HN -0.271 7.941 8.210 0.002 0.000 0.471 43 A N 0.813 123.646 122.820 0.022 0.000 2.524 43 A HA 0.352 4.689 4.320 0.028 0.000 0.289 43 A C -2.174 175.425 177.584 0.025 0.000 1.248 43 A CA -0.825 51.228 52.037 0.027 0.000 0.712 43 A CB 3.059 22.080 19.000 0.034 0.000 1.312 43 A HN 0.127 8.289 8.150 0.020 0.000 0.441 44 T N -1.424 113.147 114.554 0.028 0.000 2.956 44 T HA 0.665 5.266 4.350 0.023 -0.237 0.312 44 T C -1.167 173.552 174.700 0.032 0.000 1.151 44 T CA -0.828 61.287 62.100 0.026 0.000 1.024 44 T CB 2.942 71.823 68.868 0.022 0.000 1.140 44 T HN 0.024 8.283 8.240 0.031 0.000 0.473 45 L N 1.295 122.537 121.223 0.032 0.000 2.578 45 L HA 0.395 4.767 4.340 0.054 0.000 0.259 45 L C -0.314 176.580 176.870 0.039 0.000 1.082 45 L CA -2.081 52.785 54.840 0.043 0.000 0.843 45 L CB 2.160 44.242 42.059 0.039 0.000 1.535 45 L HN -0.358 7.888 8.230 0.026 0.000 0.510 46 K N -1.909 118.521 120.400 0.050 0.000 2.217 46 K HA -0.244 4.099 4.320 0.038 0.000 0.202 46 K C -0.119 176.491 176.600 0.017 0.000 1.051 46 K CA 2.339 58.650 56.287 0.040 0.000 0.952 46 K CB -0.076 32.458 32.500 0.056 0.000 0.736 46 K HN 0.066 8.357 8.250 0.069 0.000 0.453 47 N N 0.809 119.514 118.700 0.008 0.000 2.602 47 N HA 0.005 4.744 4.740 -0.002 0.000 0.238 47 N C -0.664 174.849 175.510 0.005 0.000 1.084 47 N CA -0.564 52.485 53.050 -0.001 0.000 0.952 47 N CB -1.083 37.396 38.487 -0.013 0.000 1.244 47 N HN -0.310 8.057 8.380 0.011 0.019 0.512 48 G N 1.187 109.991 108.800 0.007 0.000 2.498 48 G HA2 -0.305 3.662 3.960 0.012 0.000 0.295 48 G HA3 -0.305 3.659 3.960 0.007 0.000 0.295 48 G C -1.181 173.724 174.900 0.007 0.000 0.657 48 G CA 1.116 46.221 45.100 0.009 0.000 1.702 48 G HN 0.033 8.327 8.290 0.007 0.000 0.369 49 R N -0.312 120.194 120.500 0.010 0.000 2.947 49 R HA 0.428 4.772 4.340 0.007 0.000 0.253 49 R C -2.185 174.123 176.300 0.013 0.000 1.208 49 R CA -1.935 54.171 56.100 0.009 0.000 1.012 49 R CB 2.369 32.673 30.300 0.008 0.000 1.267 49 R HN -0.783 7.490 8.270 0.013 0.004 0.473 50 K N -0.495 119.912 120.400 0.012 0.000 2.565 50 K HA 0.313 4.783 4.320 0.018 -0.139 0.251 50 K C -1.357 175.252 176.600 0.015 0.000 0.956 50 K CA -0.314 55.982 56.287 0.015 0.000 0.809 50 K CB 1.767 34.275 32.500 0.013 0.000 1.267 50 K HN 0.141 8.397 8.250 0.010 0.000 0.438 51 I N -1.889 118.692 120.570 0.019 0.000 4.702 51 I HA 0.335 4.514 4.170 0.015 0.000 0.184 51 I C -1.674 174.454 176.117 0.019 0.000 0.991 51 I CA -2.784 58.527 61.300 0.018 0.000 1.697 51 I CB 1.737 39.750 38.000 0.022 0.000 1.272 51 I HN -0.034 8.189 8.210 0.021 0.000 0.408 52 c N -2.549 116.063 118.600 0.021 0.000 3.249 52 c HA 0.221 4.835 4.570 0.019 -0.033 0.358 52 c C -2.531 171.571 174.090 0.021 0.000 1.187 52 c CA -0.339 56.001 56.329 0.018 0.000 1.170 52 c CB 1.964 44.482 42.510 0.013 0.000 1.478 52 c HN 0.003 8.246 8.230 0.022 0.000 0.508 53 L N 0.449 121.684 121.223 0.019 0.000 2.170 53 L HA 0.488 4.845 4.340 0.029 0.000 0.247 53 L C -1.683 175.188 176.870 0.002 0.000 1.078 53 L CA -1.378 53.478 54.840 0.028 0.000 0.936 53 L CB 4.054 46.148 42.059 0.059 0.000 1.528 53 L HN -0.299 7.939 8.230 0.013 0.000 0.455 54 D N -3.480 116.927 120.400 0.011 0.000 2.478 54 D HA 0.062 4.667 4.640 -0.057 0.000 0.263 54 D C -0.752 175.449 176.300 -0.165 0.000 1.153 54 D CA -1.135 52.840 54.000 -0.041 0.000 1.038 54 D CB 1.047 41.848 40.800 0.001 0.000 1.120 54 D HN 0.088 8.488 8.370 0.049 0.000 0.564 55 L N -2.586 118.470 121.223 -0.278 0.000 3.429 55 L HA 0.139 3.557 4.340 -1.537 0.000 0.311 55 L C -0.827 175.791 176.870 -0.421 0.000 1.274 55 L CA 0.402 54.799 54.840 -0.739 0.000 1.037 55 L CB 0.367 42.082 42.059 -0.572 0.000 1.433 55 L HN 0.002 8.131 8.230 -0.169 0.000 0.614 56 Q N -1.043 118.696 119.800 -0.101 0.000 2.110 56 Q HA 0.089 4.451 4.340 0.037 0.000 0.232 56 Q C -1.453 174.618 176.000 0.117 0.000 0.810 56 Q CA -0.552 55.265 55.803 0.024 0.000 1.083 56 Q CB 0.166 28.900 28.738 -0.007 0.000 1.193 56 Q HN -0.200 8.032 8.270 -0.064 0.000 0.471 57 A N -0.194 122.762 122.820 0.228 0.000 2.552 57 A HA 0.566 4.957 4.320 0.118 0.000 0.288 57 A C -2.637 175.061 177.584 0.190 0.000 1.193 57 A CA -1.845 50.296 52.037 0.174 0.000 0.713 57 A CB 0.606 19.676 19.000 0.117 0.000 1.305 57 A HN -0.534 7.757 8.150 0.337 0.061 0.424 58 P HA 0.077 4.428 4.420 -0.115 0.000 0.245 58 P C -0.041 177.227 177.300 -0.053 0.000 1.212 58 P CA 1.156 64.232 63.100 -0.040 0.000 0.774 58 P CB 0.228 31.911 31.700 -0.028 0.000 0.999 59 L N -0.209 121.037 121.223 0.039 0.000 2.007 59 L HA -0.195 4.149 4.340 0.008 0.000 0.205 59 L C 1.630 178.522 176.870 0.037 0.000 1.073 59 L CA 2.872 57.738 54.840 0.043 0.000 0.744 59 L CB -0.291 41.819 42.059 0.085 0.000 0.898 59 L HN -0.552 7.653 8.230 0.103 0.086 0.435 60 Y N -2.369 117.931 120.300 -0.001 0.000 2.421 60 Y HA -0.341 4.209 4.550 -0.000 0.000 0.292 60 Y C 0.725 176.624 175.900 -0.002 0.000 1.136 60 Y CA 1.769 59.868 58.100 -0.001 0.000 1.255 60 Y CB -1.185 37.275 38.460 0.001 0.000 0.991 60 Y HN -0.492 8.034 8.280 0.410 0.000 0.552 61 K N -0.835 118.974 120.400 -0.985 0.000 2.283 61 K HA -0.305 3.420 4.320 -0.992 0.000 0.202 61 K C 2.115 178.510 176.600 -0.342 0.000 1.048 61 K CA 2.817 58.622 56.287 -0.803 0.000 0.948 61 K CB -0.796 31.353 32.500 -0.585 0.000 0.742 61 K HN -0.309 7.381 8.250 -0.722 0.127 0.458 62 K N -1.111 119.158 120.400 -0.220 0.000 2.228 62 K HA -0.146 4.106 4.320 -0.113 0.000 0.202 62 K C 2.216 178.763 176.600 -0.088 0.000 1.051 62 K CA 1.821 58.038 56.287 -0.118 0.000 0.960 62 K CB -0.312 32.143 32.500 -0.074 0.000 0.743 62 K HN -0.504 7.460 8.250 -0.214 0.158 0.458 63 I N 0.867 121.391 120.570 -0.077 0.000 2.141 63 I HA -0.429 3.730 4.170 -0.017 0.000 0.236 63 I C 1.762 177.862 176.117 -0.029 0.000 1.071 63 I CA 3.656 64.943 61.300 -0.022 0.000 1.345 63 I CB 0.133 38.157 38.000 0.042 0.000 1.066 63 I HN -0.885 7.102 8.210 -0.104 0.161 0.406 64 I N -1.187 119.357 120.570 -0.042 0.000 2.208 64 I HA -0.642 3.534 4.170 0.009 0.000 0.245 64 I C 1.940 178.027 176.117 -0.050 0.000 1.097 64 I CA 4.395 65.680 61.300 -0.026 0.000 1.363 64 I CB -0.492 37.492 38.000 -0.027 0.000 1.051 64 I HN -0.192 7.976 8.210 -0.070 0.000 0.413 65 K N -1.412 118.937 120.400 -0.086 0.000 2.147 65 K HA -0.333 3.952 4.320 -0.058 0.000 0.205 65 K C 2.322 178.893 176.600 -0.048 0.000 1.049 65 K CA 3.424 59.669 56.287 -0.069 0.000 0.936 65 K CB -0.448 32.000 32.500 -0.087 0.000 0.722 65 K HN -0.298 7.869 8.250 -0.128 0.007 0.446 66 K N -1.066 119.306 120.400 -0.047 0.000 2.288 66 K HA -0.203 4.094 4.320 -0.037 0.000 0.201 66 K C 2.224 178.810 176.600 -0.024 0.000 1.048 66 K CA 2.695 58.960 56.287 -0.036 0.000 0.956 66 K CB -0.092 32.385 32.500 -0.038 0.000 0.746 66 K HN -0.491 7.505 8.250 -0.054 0.222 0.461 67 L N -2.445 118.767 121.223 -0.018 0.000 2.270 67 L HA -0.158 4.178 4.340 -0.006 0.000 0.210 67 L C 1.798 178.663 176.870 -0.009 0.000 1.104 67 L CA 2.269 57.105 54.840 -0.008 0.000 0.804 67 L CB 0.219 42.280 42.059 0.003 0.000 0.937 67 L HN -0.438 7.611 8.230 -0.022 0.168 0.450 68 L N -2.485 118.729 121.223 -0.015 0.000 2.095 68 L HA -0.267 4.068 4.340 -0.008 0.000 0.204 68 L C 1.231 178.093 176.870 -0.014 0.000 1.080 68 L CA 2.285 57.117 54.840 -0.013 0.000 0.759 68 L CB 0.355 42.404 42.059 -0.018 0.000 0.914 68 L HN -0.279 7.801 8.230 -0.021 0.138 0.439 69 E N -2.756 117.433 120.200 -0.018 0.000 2.233 69 E HA -0.288 4.052 4.350 -0.017 0.000 0.199 69 E C 0.067 176.659 176.600 -0.013 0.000 1.004 69 E CA 1.826 58.215 56.400 -0.018 0.000 0.819 69 E CB -0.063 29.624 29.700 -0.022 0.000 0.738 69 E HN -0.569 7.777 8.360 -0.023 0.000 0.478 70 S N 0.000 115.693 115.700 -0.011 0.000 0.000 70 S HA 0.000 4.466 4.470 -0.007 0.000 0.000 70 S CA 0.000 58.196 58.200 -0.007 0.000 0.000 70 S CB 0.000 63.196 63.200 -0.007 0.000 0.000 70 S HN 0.000 8.262 8.310 -0.012 0.041 0.000