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_C 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 4.480 4.480 0.001 0.000 0.227 3 M C 0.000 176.302 176.300 0.003 0.000 1.140 3 M CA 0.000 55.301 55.300 0.001 0.000 0.988 3 M CB 0.000 32.600 32.600 0.001 0.000 1.302 4 S N 2.135 117.838 115.700 0.005 0.000 5.984 4 S HA 0.086 4.561 4.470 0.008 0.000 0.117 4 S C -1.271 173.337 174.600 0.013 0.000 1.161 4 S CA 0.693 58.898 58.200 0.008 0.000 1.393 4 S CB 0.496 63.701 63.200 0.008 0.000 1.908 4 S HN 0.316 8.629 8.310 0.004 0.000 0.533 5 A N -0.528 122.300 122.820 0.014 0.000 2.373 5 A HA 0.082 4.412 4.320 0.017 0.000 0.190 5 A C -1.310 176.285 177.584 0.018 0.000 1.544 5 A CA 0.205 52.255 52.037 0.022 0.000 1.699 5 A CB -0.126 18.897 19.000 0.039 0.000 1.614 5 A HN -0.291 7.865 8.150 0.011 0.000 0.667 6 K N -1.018 119.394 120.400 0.019 0.000 7.330 6 K HA -0.212 4.116 4.320 0.014 0.000 0.618 6 K C -1.528 175.086 176.600 0.022 0.000 2.584 6 K CA 0.112 56.408 56.287 0.015 0.000 1.988 6 K CB 0.400 32.904 32.500 0.007 0.000 2.207 6 K HN -0.140 8.122 8.250 0.020 0.000 0.233 7 E N -1.186 119.028 120.200 0.022 0.000 2.811 7 E HA -0.302 4.062 4.350 0.024 0.000 0.150 7 E C -1.273 175.358 176.600 0.052 0.000 1.823 7 E CA 0.645 57.062 56.400 0.028 0.000 0.661 7 E CB -0.434 29.278 29.700 0.021 0.000 1.086 7 E HN 0.073 8.443 8.360 0.017 0.000 0.354 8 L N 0.836 122.088 121.223 0.047 0.000 2.334 8 L HA 0.062 4.467 4.340 0.108 0.000 0.277 8 L C 0.242 177.142 176.870 0.051 0.000 1.075 8 L CA -0.461 54.416 54.840 0.062 0.000 0.804 8 L CB 0.195 42.271 42.059 0.029 0.000 1.174 8 L HN -0.106 8.143 8.230 0.032 0.000 0.438 9 R N 3.195 123.727 120.500 0.054 0.000 2.983 9 R HA 0.100 4.438 4.340 -0.003 0.000 0.290 9 R C -1.879 174.369 176.300 -0.086 0.000 1.327 9 R CA -0.134 55.976 56.100 0.017 0.000 1.062 9 R CB 2.580 32.924 30.300 0.074 0.000 1.307 9 R HN 0.204 8.393 8.270 0.077 0.126 0.389 10 c N 3.675 122.195 118.600 -0.133 0.000 2.593 10 c HA 0.008 4.336 4.570 -0.403 0.000 0.409 10 c C 0.733 174.754 174.090 -0.115 0.000 1.304 10 c CA 0.131 56.334 56.329 -0.211 0.000 2.007 10 c CB 0.312 42.730 42.510 -0.152 0.000 2.614 10 c HN 0.405 8.583 8.230 -0.086 0.000 0.585 11 Q N 6.231 125.964 119.800 -0.111 0.000 2.045 11 Q HA -0.311 4.026 4.340 -0.005 0.000 0.206 11 Q C -0.290 175.691 176.000 -0.032 0.000 0.991 11 Q CA 2.606 58.389 55.803 -0.033 0.000 0.851 11 Q CB 0.384 29.116 28.738 -0.011 0.000 0.911 11 Q HN 0.322 8.711 8.270 -0.182 -0.228 0.418 12 c N -3.364 115.210 118.600 -0.044 0.000 2.319 12 c HA 0.167 4.723 4.570 -0.023 0.000 0.323 12 c C -0.710 173.356 174.090 -0.040 0.000 1.277 12 c CA -1.966 54.344 56.329 -0.032 0.000 1.517 12 c CB -0.762 41.733 42.510 -0.025 0.000 2.206 12 c HN -0.130 8.064 8.230 -0.060 0.000 0.486 13 V N 6.628 126.523 119.914 -0.031 0.000 2.583 13 V HA 0.110 4.205 4.120 -0.041 0.000 0.287 13 V C -0.173 175.906 176.094 -0.026 0.000 1.051 13 V CA 0.349 62.631 62.300 -0.031 0.000 1.010 13 V CB 1.249 33.058 31.823 -0.024 0.000 0.988 13 V HN 0.134 8.310 8.190 -0.024 0.000 0.478 14 K N 4.916 125.300 120.400 -0.028 0.000 0.828 14 K HA -0.231 4.075 4.320 -0.023 0.000 0.748 14 K C -1.377 175.210 176.600 -0.021 0.000 2.472 14 K CA 0.876 57.150 56.287 -0.022 0.000 1.651 14 K CB 0.233 32.725 32.500 -0.015 0.000 2.739 14 K HN 0.164 8.394 8.250 -0.032 0.000 0.233 15 T N -0.036 114.508 114.554 -0.017 0.000 2.817 15 T HA 0.140 4.478 4.350 -0.019 0.000 0.293 15 T C 1.034 175.731 174.700 -0.004 0.000 0.964 15 T CA -0.106 61.986 62.100 -0.013 0.000 1.085 15 T CB 0.760 69.623 68.868 -0.009 0.000 0.921 15 T HN 0.063 8.294 8.240 -0.014 0.000 0.502 16 T N 7.495 122.048 114.554 -0.002 0.000 3.591 16 T HA 0.124 4.476 4.350 0.003 0.000 0.232 16 T C -0.278 174.429 174.700 0.012 0.000 1.116 16 T CA -0.206 61.896 62.100 0.004 0.000 1.063 16 T CB -1.833 67.038 68.868 0.004 0.000 1.227 16 T HN 0.602 8.753 8.240 -0.005 0.086 0.685 17 S N 1.619 117.328 115.700 0.014 0.000 2.603 17 S HA -0.232 4.254 4.470 0.026 0.000 0.229 17 S C 0.612 175.223 174.600 0.020 0.000 0.972 17 S CA 0.552 58.764 58.200 0.021 0.000 0.935 17 S CB -0.195 63.018 63.200 0.022 0.000 0.769 17 S HN -0.508 7.731 8.310 0.010 0.077 0.536 18 Q N -0.533 119.277 119.800 0.016 0.000 2.248 18 Q HA -0.210 4.138 4.340 0.014 0.000 0.208 18 Q C 0.160 176.172 176.000 0.020 0.000 0.984 18 Q CA 1.876 57.688 55.803 0.015 0.000 0.875 18 Q CB 0.121 28.866 28.738 0.012 0.000 0.910 18 Q HN 0.151 8.352 8.270 0.013 0.077 0.433 19 V N -0.804 119.124 119.914 0.024 0.000 2.644 19 V HA -0.020 4.120 4.120 0.033 0.000 0.295 19 V C -0.717 175.399 176.094 0.036 0.000 1.053 19 V CA -0.776 61.544 62.300 0.032 0.000 0.987 19 V CB 0.578 32.422 31.823 0.034 0.000 1.006 19 V HN -0.844 7.319 8.190 0.022 0.040 0.472 20 R N 4.662 125.189 120.500 0.045 0.000 2.540 20 R HA 0.298 4.655 4.340 0.028 0.000 0.287 20 R C -2.024 174.298 176.300 0.036 0.000 0.980 20 R CA -2.408 53.714 56.100 0.037 0.000 0.966 20 R CB 0.655 30.977 30.300 0.037 0.000 1.106 20 R HN 0.027 8.330 8.270 0.055 0.000 0.480 21 P HA 0.157 4.585 4.420 0.013 0.000 0.282 21 P C -1.371 175.895 177.300 -0.058 0.000 1.262 21 P CA -0.213 62.884 63.100 -0.004 0.000 0.773 21 P CB 0.913 32.610 31.700 -0.006 0.000 0.879 22 R N 2.633 123.075 120.500 -0.096 0.000 4.750 22 R HA 0.086 4.299 4.340 -0.212 0.000 0.036 22 R C -0.442 175.669 176.300 -0.316 0.000 0.797 22 R CA 1.192 57.124 56.100 -0.279 0.000 2.150 22 R CB 0.773 30.778 30.300 -0.493 0.000 1.192 22 R HN 0.438 8.685 8.270 -0.039 0.000 0.453 23 H N -0.781 118.292 119.070 0.004 0.000 2.538 23 H HA 0.185 4.743 4.556 0.003 0.000 0.286 23 H C 0.259 175.590 175.328 0.006 0.000 1.035 23 H CA -0.020 56.031 56.048 0.004 0.000 1.169 23 H CB 0.381 30.146 29.762 0.004 0.000 1.417 23 H HN 0.079 8.237 8.280 -0.203 0.000 0.567 24 I N 0.776 121.398 120.570 0.086 0.000 3.584 24 I HA -0.378 3.837 4.170 0.075 0.000 0.260 24 I C -0.075 176.072 176.117 0.050 0.000 1.324 24 I CA 1.856 63.195 61.300 0.064 0.000 1.251 24 I CB 0.840 38.863 38.000 0.039 0.000 1.388 24 I HN -0.492 7.645 8.210 0.037 0.094 0.665 25 T N -0.244 114.334 114.554 0.039 0.000 3.340 25 T HA 0.243 4.610 4.350 0.029 0.000 0.272 25 T C -0.125 174.590 174.700 0.025 0.000 0.965 25 T CA -0.035 62.083 62.100 0.031 0.000 1.040 25 T CB 2.070 70.956 68.868 0.030 0.000 1.183 25 T HN 0.157 8.420 8.240 0.039 0.000 0.478 26 S N 0.108 115.824 115.700 0.026 0.000 2.565 26 S HA 0.208 4.693 4.470 0.025 0.000 0.269 26 S C -2.801 171.816 174.600 0.028 0.000 1.153 26 S CA 0.353 58.568 58.200 0.025 0.000 0.835 26 S CB 3.085 66.297 63.200 0.021 0.000 1.122 26 S HN -0.683 7.644 8.310 0.029 0.000 0.462 27 L N -0.254 120.987 121.223 0.031 0.000 2.472 27 L HA 0.510 4.867 4.340 0.027 0.000 0.260 27 L C -1.879 175.009 176.870 0.030 0.000 0.963 27 L CA -0.845 54.015 54.840 0.032 0.000 0.829 27 L CB 3.779 45.864 42.059 0.043 0.000 1.348 27 L HN -0.071 8.177 8.230 0.031 0.000 0.408 28 E N 3.383 123.597 120.200 0.023 0.000 2.250 28 E HA 0.214 4.577 4.350 0.021 0.000 0.269 28 E C -1.771 174.836 176.600 0.011 0.000 1.018 28 E CA -1.595 54.816 56.400 0.018 0.000 0.873 28 E CB 1.633 31.343 29.700 0.015 0.000 1.134 28 E HN 0.032 8.316 8.360 0.020 0.088 0.403 29 V N 0.681 120.599 119.914 0.007 0.000 2.498 29 V HA 0.188 4.292 4.120 -0.026 0.000 0.283 29 V C -1.673 174.414 176.094 -0.012 0.000 1.015 29 V CA -0.716 61.577 62.300 -0.013 0.000 0.867 29 V CB 0.446 32.261 31.823 -0.012 0.000 1.025 29 V HN 0.120 8.317 8.190 0.012 0.000 0.441 30 I N 7.803 128.364 120.570 -0.015 0.000 2.437 30 I HA 0.180 4.353 4.170 0.005 0.000 0.298 30 I C -0.926 175.181 176.117 -0.016 0.000 0.984 30 I CA -1.251 60.049 61.300 -0.001 0.000 1.214 30 I CB 2.268 40.280 38.000 0.020 0.000 1.365 30 I HN 0.249 8.446 8.210 -0.021 0.000 0.469 31 K N 5.454 125.850 120.400 -0.006 0.000 2.386 31 K HA -0.037 4.261 4.320 -0.036 0.000 0.249 31 K C -0.972 175.622 176.600 -0.010 0.000 1.055 31 K CA -0.391 55.887 56.287 -0.016 0.000 0.930 31 K CB 1.187 33.683 32.500 -0.006 0.000 1.230 31 K HN 0.227 8.480 8.250 0.006 0.000 0.507 32 A N -0.829 121.982 122.820 -0.015 0.000 2.457 32 A HA 0.096 4.610 4.320 -0.040 -0.219 0.298 32 A C 0.251 177.850 177.584 0.025 0.000 1.288 32 A CA 0.184 52.211 52.037 -0.016 0.000 0.956 32 A CB -0.314 18.672 19.000 -0.023 0.000 1.135 32 A HN 0.271 8.410 8.150 -0.019 0.000 0.535 33 G N 3.743 112.587 108.800 0.074 0.000 2.485 33 G HA2 0.188 4.209 3.960 0.102 0.000 0.260 33 G HA3 0.188 4.326 3.960 0.297 0.000 0.260 33 G C -1.583 173.417 174.900 0.167 0.000 1.459 33 G CA -0.989 44.210 45.100 0.165 0.000 1.060 33 G HN -0.427 7.891 8.290 0.046 0.000 0.546 34 P HA -0.003 4.468 4.420 0.084 0.000 0.214 34 P C -0.193 177.228 177.300 0.202 0.000 1.167 34 P CA 1.812 64.996 63.100 0.141 0.000 0.882 34 P CB 0.859 32.604 31.700 0.075 0.000 0.777 35 H N -7.016 112.050 119.070 -0.007 0.000 2.518 35 H HA -0.189 4.363 4.556 -0.006 0.000 0.289 35 H C -0.242 175.081 175.328 -0.008 0.000 1.051 35 H CA 0.866 56.910 56.048 -0.007 0.000 1.280 35 H CB -0.585 29.173 29.762 -0.006 0.000 1.380 35 H HN -0.264 8.286 8.280 0.451 0.000 0.566 36 c N 1.196 119.660 118.600 -0.226 0.000 2.978 36 c HA 0.551 4.979 4.570 -0.238 0.000 0.274 36 c C -1.952 172.077 174.090 -0.101 0.000 1.087 36 c CA -3.219 52.929 56.329 -0.301 0.000 1.453 36 c CB 0.132 42.302 42.510 -0.566 0.000 1.838 36 c HN 0.131 8.368 8.230 0.147 0.081 0.470 37 P HA 0.169 4.696 4.420 -0.009 -0.112 0.233 37 P C -0.922 176.355 177.300 -0.039 0.000 1.167 37 P CA 0.701 63.785 63.100 -0.026 0.000 0.770 37 P CB 0.302 31.992 31.700 -0.016 0.000 0.837 38 T N -0.356 114.162 114.554 -0.059 0.000 2.922 38 T HA -0.036 4.286 4.350 -0.046 0.000 0.285 38 T C -0.737 173.922 174.700 -0.068 0.000 1.005 38 T CA -1.796 60.269 62.100 -0.058 0.000 1.061 38 T CB 1.613 70.444 68.868 -0.061 0.000 1.007 38 T HN -0.673 7.466 8.240 -0.077 0.056 0.502 39 A N 4.066 126.846 122.820 -0.066 0.000 2.546 39 A HA -0.143 4.137 4.320 -0.066 0.000 0.243 39 A C -1.071 176.463 177.584 -0.084 0.000 1.063 39 A CA 1.179 53.170 52.037 -0.077 0.000 0.757 39 A CB 0.130 19.071 19.000 -0.098 0.000 0.991 39 A HN 0.296 8.409 8.150 -0.062 0.000 0.503 40 Q N 5.285 125.038 119.800 -0.078 0.000 2.454 40 Q HA 0.256 4.549 4.340 -0.079 0.000 0.255 40 Q C -1.782 174.183 176.000 -0.059 0.000 1.034 40 Q CA -0.909 54.848 55.803 -0.076 0.000 0.736 40 Q CB 1.363 30.047 28.738 -0.090 0.000 1.210 40 Q HN -0.108 8.121 8.270 -0.067 0.000 0.500 41 L N 1.480 122.664 121.223 -0.065 0.000 2.341 41 L HA 0.515 4.833 4.340 -0.036 0.000 0.278 41 L C -2.423 174.430 176.870 -0.028 0.000 1.005 41 L CA -1.024 53.786 54.840 -0.050 0.000 0.818 41 L CB 1.857 43.869 42.059 -0.079 0.000 1.259 41 L HN 0.065 8.251 8.230 -0.074 0.000 0.418 42 I N 0.447 121.011 120.570 -0.011 0.000 2.982 42 I HA 0.408 4.665 4.170 -0.004 -0.089 0.312 42 I C -0.863 175.260 176.117 0.011 0.000 1.041 42 I CA -2.821 58.479 61.300 -0.000 0.000 1.053 42 I CB 3.649 41.651 38.000 0.003 0.000 1.248 42 I HN -0.251 7.955 8.210 -0.007 0.000 0.471 43 A N 0.619 123.449 122.820 0.015 0.000 2.504 43 A HA 0.350 4.685 4.320 0.026 0.000 0.285 43 A C -2.124 175.473 177.584 0.022 0.000 1.261 43 A CA -0.950 51.101 52.037 0.024 0.000 0.741 43 A CB 3.018 22.036 19.000 0.030 0.000 1.327 43 A HN 0.048 8.205 8.150 0.012 0.000 0.441 44 T N -1.588 112.982 114.554 0.026 0.000 2.956 44 T HA 0.761 5.373 4.350 0.022 -0.248 0.312 44 T C -1.191 173.527 174.700 0.031 0.000 1.151 44 T CA -0.826 61.289 62.100 0.025 0.000 1.024 44 T CB 2.937 71.818 68.868 0.022 0.000 1.140 44 T HN 0.031 8.289 8.240 0.030 0.000 0.473 45 L N 1.360 122.602 121.223 0.031 0.000 2.585 45 L HA 0.464 4.835 4.340 0.052 0.000 0.260 45 L C 0.289 177.182 176.870 0.038 0.000 1.085 45 L CA -2.350 52.515 54.840 0.042 0.000 0.913 45 L CB 2.439 44.521 42.059 0.039 0.000 1.638 45 L HN -0.038 8.207 8.230 0.025 0.000 0.531 46 K N -1.093 119.335 120.400 0.047 0.000 2.031 46 K HA -0.203 4.140 4.320 0.038 0.000 0.205 46 K C 0.047 176.656 176.600 0.015 0.000 1.049 46 K CA 2.418 58.727 56.287 0.036 0.000 0.939 46 K CB -0.324 32.203 32.500 0.044 0.000 0.717 46 K HN 0.204 8.491 8.250 0.062 0.000 0.438 47 N N -0.070 118.632 118.700 0.004 0.000 2.466 47 N HA -0.034 4.703 4.740 -0.003 0.000 0.263 47 N C -0.356 175.157 175.510 0.005 0.000 1.178 47 N CA -0.371 52.677 53.050 -0.003 0.000 0.983 47 N CB -1.604 36.875 38.487 -0.013 0.000 1.331 47 N HN -0.356 8.025 8.380 0.003 0.000 0.500 48 G N 1.246 110.051 108.800 0.007 0.000 2.498 48 G HA2 -0.351 3.616 3.960 0.013 0.000 0.295 48 G HA3 -0.351 3.614 3.960 0.008 0.000 0.295 48 G C -1.351 173.554 174.900 0.008 0.000 0.657 48 G CA 1.030 46.135 45.100 0.009 0.000 1.702 48 G HN 0.022 8.304 8.290 0.007 0.012 0.369 49 R N -1.277 119.229 120.500 0.010 0.000 2.869 49 R HA 0.376 4.721 4.340 0.008 0.000 0.263 49 R C -2.225 174.082 176.300 0.013 0.000 1.066 49 R CA -1.850 54.256 56.100 0.009 0.000 0.960 49 R CB 2.601 32.906 30.300 0.007 0.000 1.221 49 R HN -0.922 7.353 8.270 0.013 0.004 0.474 50 K N -0.367 120.040 120.400 0.011 0.000 2.513 50 K HA 0.358 4.810 4.320 0.016 -0.122 0.251 50 K C -1.292 175.314 176.600 0.011 0.000 0.939 50 K CA -0.595 55.700 56.287 0.013 0.000 0.793 50 K CB 1.678 34.185 32.500 0.012 0.000 1.241 50 K HN 0.175 8.431 8.250 0.009 0.000 0.431 51 I N -1.690 118.888 120.570 0.013 0.000 4.702 51 I HA 0.324 4.498 4.170 0.008 0.000 0.184 51 I C -1.554 174.568 176.117 0.008 0.000 0.991 51 I CA -2.667 58.639 61.300 0.011 0.000 1.697 51 I CB 1.568 39.577 38.000 0.015 0.000 1.272 51 I HN 0.013 8.233 8.210 0.017 0.000 0.408 52 c N -2.164 116.440 118.600 0.008 0.000 3.268 52 c HA 0.192 4.804 4.570 0.004 -0.039 0.374 52 c C -2.331 171.761 174.090 0.003 0.000 1.126 52 c CA -0.279 56.050 56.329 0.001 0.000 1.162 52 c CB 1.819 44.323 42.510 -0.010 0.000 1.503 52 c HN -0.026 8.211 8.230 0.011 0.000 0.538 53 L N -0.196 121.026 121.223 -0.001 0.000 2.161 53 L HA 0.515 4.861 4.340 0.010 0.000 0.248 53 L C -1.852 174.998 176.870 -0.032 0.000 1.088 53 L CA -1.425 53.417 54.840 0.005 0.000 0.987 53 L CB 3.357 45.443 42.059 0.044 0.000 1.563 53 L HN -0.154 8.071 8.230 -0.008 0.000 0.472 54 D N -2.706 117.675 120.400 -0.031 0.000 2.487 54 D HA 0.218 4.793 4.640 -0.109 0.000 0.262 54 D C -0.885 175.246 176.300 -0.280 0.000 1.130 54 D CA -0.674 53.267 54.000 -0.099 0.000 1.038 54 D CB 1.655 42.430 40.800 -0.042 0.000 1.142 54 D HN 0.047 8.427 8.370 0.017 0.000 0.575 55 L N -1.524 119.461 121.223 -0.397 0.000 3.519 55 L HA 0.261 3.337 4.340 -2.106 0.000 0.323 55 L C -0.967 175.636 176.870 -0.445 0.000 1.289 55 L CA 0.861 55.128 54.840 -0.955 0.000 1.039 55 L CB 0.759 42.377 42.059 -0.734 0.000 1.438 55 L HN -0.057 8.029 8.230 -0.241 0.000 0.619 56 Q N -1.696 118.028 119.800 -0.127 0.000 2.135 56 Q HA 0.145 4.509 4.340 0.040 0.000 0.231 56 Q C -1.220 174.840 176.000 0.100 0.000 0.817 56 Q CA -0.258 55.554 55.803 0.015 0.000 1.073 56 Q CB 1.762 30.490 28.738 -0.016 0.000 1.176 56 Q HN -0.054 8.151 8.270 -0.108 0.000 0.478 57 A N -0.154 122.785 122.820 0.198 0.000 2.552 57 A HA 0.511 4.897 4.320 0.109 0.000 0.288 57 A C -2.170 175.531 177.584 0.194 0.000 1.193 57 A CA -1.924 50.210 52.037 0.160 0.000 0.713 57 A CB 0.591 19.655 19.000 0.107 0.000 1.305 57 A HN -0.411 7.850 8.150 0.288 0.062 0.424 58 P HA 0.120 4.505 4.420 -0.059 0.000 0.245 58 P C 0.137 177.432 177.300 -0.010 0.000 1.212 58 P CA 0.782 63.880 63.100 -0.002 0.000 0.774 58 P CB 0.360 32.056 31.700 -0.008 0.000 0.999 59 L N -0.537 120.728 121.223 0.070 0.000 2.007 59 L HA -0.204 4.152 4.340 0.026 0.000 0.205 59 L C 1.476 178.389 176.870 0.072 0.000 1.073 59 L CA 2.728 57.608 54.840 0.066 0.000 0.744 59 L CB -0.506 41.608 42.059 0.092 0.000 0.898 59 L HN -0.325 7.892 8.230 0.121 0.086 0.435 60 Y N -4.134 116.164 120.300 -0.003 0.000 2.509 60 Y HA -0.250 4.298 4.550 -0.003 0.000 0.293 60 Y C 0.986 176.884 175.900 -0.004 0.000 1.133 60 Y CA 1.544 59.642 58.100 -0.003 0.000 1.283 60 Y CB -1.115 37.344 38.460 -0.002 0.000 1.001 60 Y HN -0.291 8.257 8.280 0.447 0.000 0.555 61 K N -0.944 118.977 120.400 -0.797 0.000 2.283 61 K HA -0.322 3.442 4.320 -0.927 0.000 0.202 61 K C 1.783 178.197 176.600 -0.311 0.000 1.048 61 K CA 2.843 58.709 56.287 -0.700 0.000 0.948 61 K CB -0.326 31.889 32.500 -0.474 0.000 0.742 61 K HN -0.061 7.764 8.250 -0.481 0.135 0.458 62 K N -1.139 119.146 120.400 -0.192 0.000 2.296 62 K HA -0.144 4.113 4.320 -0.105 0.000 0.200 62 K C 1.997 178.545 176.600 -0.086 0.000 1.048 62 K CA 2.800 59.023 56.287 -0.107 0.000 0.966 62 K CB -0.287 32.175 32.500 -0.064 0.000 0.754 62 K HN -0.460 7.527 8.250 -0.173 0.159 0.466 63 I N 0.589 121.110 120.570 -0.081 0.000 2.141 63 I HA -0.434 3.722 4.170 -0.023 0.000 0.236 63 I C 1.778 177.868 176.117 -0.045 0.000 1.071 63 I CA 3.374 64.654 61.300 -0.032 0.000 1.345 63 I CB 0.206 38.224 38.000 0.030 0.000 1.066 63 I HN -0.866 7.111 8.210 -0.106 0.169 0.406 64 I N -1.185 119.340 120.570 -0.076 0.000 2.264 64 I HA -0.624 3.536 4.170 -0.017 0.000 0.248 64 I C 1.894 177.968 176.117 -0.070 0.000 1.111 64 I CA 4.550 65.814 61.300 -0.061 0.000 1.382 64 I CB -0.448 37.499 38.000 -0.089 0.000 1.060 64 I HN -0.180 7.956 8.210 -0.124 0.000 0.418 65 K N -1.428 118.911 120.400 -0.101 0.000 2.148 65 K HA -0.336 3.943 4.320 -0.068 0.000 0.204 65 K C 1.973 178.540 176.600 -0.054 0.000 1.050 65 K CA 3.720 59.961 56.287 -0.077 0.000 0.942 65 K CB -0.310 32.137 32.500 -0.089 0.000 0.724 65 K HN -0.358 7.797 8.250 -0.142 0.009 0.446 66 K N -1.712 118.657 120.400 -0.052 0.000 2.288 66 K HA -0.181 4.115 4.320 -0.040 0.000 0.201 66 K C 1.455 178.037 176.600 -0.029 0.000 1.048 66 K CA 2.499 58.762 56.287 -0.040 0.000 0.956 66 K CB -0.500 31.976 32.500 -0.041 0.000 0.746 66 K HN -0.774 7.218 8.250 -0.061 0.222 0.461 67 L N -2.943 118.265 121.223 -0.025 0.000 2.270 67 L HA -0.087 4.247 4.340 -0.010 0.000 0.210 67 L C 2.173 179.035 176.870 -0.014 0.000 1.104 67 L CA 1.600 56.432 54.840 -0.014 0.000 0.804 67 L CB -0.354 41.702 42.059 -0.005 0.000 0.937 67 L HN -0.795 7.243 8.230 -0.031 0.173 0.450 68 L N -0.829 120.382 121.223 -0.021 0.000 2.131 68 L HA -0.309 4.023 4.340 -0.013 0.000 0.206 68 L C 1.445 178.304 176.870 -0.018 0.000 1.087 68 L CA 2.873 57.702 54.840 -0.019 0.000 0.767 68 L CB 0.062 42.106 42.059 -0.024 0.000 0.917 68 L HN -0.234 7.848 8.230 -0.028 0.130 0.441 69 E N -1.239 118.948 120.200 -0.022 0.000 2.233 69 E HA -0.279 4.059 4.350 -0.020 0.000 0.199 69 E C -0.144 176.447 176.600 -0.015 0.000 1.004 69 E CA 1.791 58.179 56.400 -0.020 0.000 0.819 69 E CB -0.152 29.534 29.700 -0.024 0.000 0.738 69 E HN -0.216 8.128 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 58.194 58.200 -0.009 0.000 0.000 70 S CB 0.000 63.195 63.200 -0.008 0.000 0.000 70 S HN 0.000 8.260 8.310 -0.014 0.041 0.000