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_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 4.481 4.480 0.002 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 0.003 0.000 0.988 3 M CB 0.000 32.601 32.600 0.002 0.000 1.302 4 S N 1.840 117.542 115.700 0.003 0.000 2.582 4 S HA 0.170 4.641 4.470 0.002 0.000 0.287 4 S C -2.023 172.579 174.600 0.003 0.000 1.146 4 S CA 0.558 58.760 58.200 0.003 0.000 0.941 4 S CB 1.339 64.542 63.200 0.006 0.000 1.115 4 S HN 0.154 8.466 8.310 0.003 0.000 0.458 5 A N 5.439 128.260 122.820 0.000 0.000 2.499 5 A HA 0.448 4.767 4.320 -0.000 0.000 0.280 5 A C -1.183 176.399 177.584 -0.003 0.000 1.135 5 A CA 0.048 52.083 52.037 -0.002 0.000 0.744 5 A CB 1.101 20.097 19.000 -0.008 0.000 1.213 5 A HN 0.401 8.551 8.150 -0.000 0.000 0.434 6 K N 1.728 122.128 120.400 -0.000 0.000 1.956 6 K HA 0.182 4.501 4.320 -0.002 0.000 0.245 6 K C -1.813 174.787 176.600 -0.000 0.000 1.015 6 K CA -1.315 54.972 56.287 -0.000 0.000 0.864 6 K CB 1.640 34.142 32.500 0.003 0.000 1.570 6 K HN 0.054 8.306 8.250 0.003 0.000 0.577 7 E N 1.190 121.391 120.200 0.002 0.000 2.606 7 E HA -0.167 4.182 4.350 -0.001 0.000 0.248 7 E C -0.473 176.132 176.600 0.009 0.000 1.005 7 E CA 1.088 57.490 56.400 0.003 0.000 0.946 7 E CB -0.432 29.271 29.700 0.004 0.000 0.928 7 E HN -0.009 8.352 8.360 0.002 0.000 0.494 8 L N 4.048 125.275 121.223 0.007 0.000 2.794 8 L HA 0.390 4.752 4.340 0.037 0.000 0.247 8 L C -0.019 176.866 176.870 0.025 0.000 1.765 8 L CA -1.352 53.502 54.840 0.023 0.000 1.880 8 L CB 2.348 44.414 42.059 0.012 0.000 2.151 8 L HN -0.243 7.986 8.230 -0.002 0.000 0.571 9 R N 0.088 120.611 120.500 0.038 0.000 2.850 9 R HA 0.231 4.584 4.340 0.022 0.000 0.266 9 R C -1.825 174.483 176.300 0.013 0.000 1.782 9 R CA -0.215 55.913 56.100 0.046 0.000 1.310 9 R CB 1.345 31.701 30.300 0.094 0.000 1.337 9 R HN -0.110 8.082 8.270 0.046 0.106 0.546 10 c N 3.047 121.618 118.600 -0.049 0.000 2.394 10 c HA 0.218 4.686 4.570 -0.171 0.000 0.362 10 c C 0.992 175.065 174.090 -0.029 0.000 1.268 10 c CA -0.020 56.253 56.329 -0.093 0.000 1.828 10 c CB 0.045 42.492 42.510 -0.105 0.000 2.442 10 c HN 0.518 8.724 8.230 -0.039 0.000 0.549 11 Q N 2.703 122.499 119.800 -0.006 0.000 2.437 11 Q HA -0.223 4.128 4.340 0.018 0.000 0.210 11 Q C -0.317 175.680 176.000 -0.005 0.000 0.972 11 Q CA 1.091 56.901 55.803 0.011 0.000 0.903 11 Q CB 0.170 28.926 28.738 0.029 0.000 0.967 11 Q HN 0.298 8.748 8.270 -0.008 -0.185 0.486 12 c N -0.894 117.693 118.600 -0.022 0.000 2.982 12 c HA 0.138 4.699 4.570 -0.015 0.000 0.372 12 c C -2.061 172.009 174.090 -0.033 0.000 1.061 12 c CA -0.627 55.688 56.329 -0.022 0.000 1.309 12 c CB -0.179 42.319 42.510 -0.021 0.000 1.766 12 c HN -0.344 7.801 8.230 -0.036 0.064 0.504 13 V N 7.156 127.054 119.914 -0.028 0.000 2.953 13 V HA 0.155 4.250 4.120 -0.042 0.000 0.304 13 V C 0.338 176.416 176.094 -0.026 0.000 1.073 13 V CA 0.124 62.405 62.300 -0.032 0.000 1.064 13 V CB 1.051 32.859 31.823 -0.026 0.000 1.047 13 V HN 0.230 8.408 8.190 -0.021 0.000 0.478 14 K N -0.687 119.696 120.400 -0.028 0.000 1.795 14 K HA -0.283 4.024 4.320 -0.023 0.000 0.138 14 K C -1.293 175.293 176.600 -0.024 0.000 1.027 14 K CA 1.906 58.180 56.287 -0.022 0.000 0.303 14 K CB -0.686 31.805 32.500 -0.014 0.000 0.699 14 K HN 0.312 8.543 8.250 -0.032 0.000 0.789 15 T N -1.587 112.958 114.554 -0.015 0.000 3.159 15 T HA 0.236 4.574 4.350 -0.021 0.000 0.343 15 T C -0.205 174.493 174.700 -0.003 0.000 1.364 15 T CA -0.329 61.763 62.100 -0.013 0.000 1.102 15 T CB 2.747 71.609 68.868 -0.009 0.000 1.263 15 T HN -0.282 7.952 8.240 -0.011 0.000 0.477 16 T N 7.569 122.122 114.554 -0.001 0.000 3.591 16 T HA 0.201 4.555 4.350 0.006 0.000 0.232 16 T C -0.080 174.629 174.700 0.015 0.000 1.116 16 T CA -0.115 61.989 62.100 0.007 0.000 1.063 16 T CB -1.626 67.246 68.868 0.006 0.000 1.227 16 T HN 0.551 8.788 8.240 -0.005 0.000 0.685 17 S N 1.678 117.389 115.700 0.017 0.000 2.603 17 S HA -0.217 4.273 4.470 0.033 0.000 0.229 17 S C 0.674 175.289 174.600 0.024 0.000 0.972 17 S CA 0.530 58.746 58.200 0.026 0.000 0.935 17 S CB -0.149 63.067 63.200 0.027 0.000 0.769 17 S HN -0.552 7.695 8.310 0.013 0.071 0.536 18 Q N -0.674 119.137 119.800 0.019 0.000 2.308 18 Q HA -0.229 4.121 4.340 0.016 0.000 0.209 18 Q C 0.217 176.232 176.000 0.024 0.000 0.985 18 Q CA 1.973 57.787 55.803 0.019 0.000 0.881 18 Q CB 0.079 28.826 28.738 0.015 0.000 0.917 18 Q HN 0.175 8.375 8.270 0.017 0.081 0.443 19 V N -1.047 118.885 119.914 0.030 0.000 2.785 19 V HA -0.056 4.089 4.120 0.042 0.000 0.300 19 V C -0.785 175.334 176.094 0.042 0.000 1.062 19 V CA -0.476 61.848 62.300 0.041 0.000 1.029 19 V CB 0.744 32.595 31.823 0.047 0.000 1.024 19 V HN -0.847 7.317 8.190 0.029 0.043 0.477 20 R N 3.393 123.919 120.500 0.045 0.000 2.604 20 R HA 0.271 4.628 4.340 0.027 0.000 0.287 20 R C -1.996 174.329 176.300 0.042 0.000 0.970 20 R CA -2.680 53.438 56.100 0.030 0.000 0.946 20 R CB 1.256 31.559 30.300 0.005 0.000 1.127 20 R HN -0.027 8.276 8.270 0.055 0.000 0.473 21 P HA 0.201 4.662 4.420 0.068 0.000 0.278 21 P C -1.432 175.874 177.300 0.011 0.000 1.238 21 P CA -0.312 62.812 63.100 0.040 0.000 0.794 21 P CB 0.793 32.510 31.700 0.029 0.000 0.955 22 R N -0.641 119.881 120.500 0.037 0.000 5.198 22 R HA -0.015 4.314 4.340 -0.020 0.000 0.042 22 R C -0.364 175.981 176.300 0.075 0.000 0.782 22 R CA 1.102 57.191 56.100 -0.019 0.000 1.991 22 R CB 0.284 30.477 30.300 -0.179 0.000 0.958 22 R HN 0.309 8.630 8.270 0.085 0.000 0.451 23 H N 1.587 120.660 119.070 0.006 0.000 2.799 23 H HA 0.171 4.729 4.556 0.005 0.000 0.225 23 H C -1.591 173.742 175.328 0.008 0.000 1.904 23 H CA -2.232 53.820 56.048 0.006 0.000 1.344 23 H CB -1.575 28.190 29.762 0.005 0.000 1.744 23 H HN 0.061 8.255 8.280 -0.142 0.000 0.542 24 I N 1.120 121.789 120.570 0.165 0.000 3.078 24 I HA -0.060 4.144 4.170 0.056 0.000 0.318 24 I C -0.388 175.752 176.117 0.039 0.000 1.016 24 I CA -1.618 59.730 61.300 0.080 0.000 1.130 24 I CB 2.315 40.361 38.000 0.077 0.000 1.397 24 I HN -0.341 7.893 8.210 0.144 0.061 0.570 25 T N 0.145 114.710 114.554 0.018 0.000 3.232 25 T HA 0.208 4.567 4.350 0.015 0.000 0.259 25 T C -0.306 174.403 174.700 0.016 0.000 0.987 25 T CA -0.127 61.980 62.100 0.011 0.000 1.096 25 T CB 1.770 70.635 68.868 -0.006 0.000 1.131 25 T HN 0.260 8.510 8.240 0.017 0.000 0.445 26 S N -0.116 115.594 115.700 0.017 0.000 2.578 26 S HA 0.190 4.676 4.470 0.027 0.000 0.272 26 S C -2.729 171.886 174.600 0.025 0.000 1.145 26 S CA 0.049 58.262 58.200 0.022 0.000 0.835 26 S CB 2.582 65.791 63.200 0.015 0.000 1.104 26 S HN -0.705 7.614 8.310 0.014 0.000 0.458 27 L N -2.924 118.318 121.223 0.031 0.000 2.466 27 L HA 0.549 4.904 4.340 0.025 0.000 0.258 27 L C -1.723 175.164 176.870 0.028 0.000 0.973 27 L CA -1.062 53.797 54.840 0.033 0.000 0.826 27 L CB 3.759 45.848 42.059 0.050 0.000 1.372 27 L HN -0.030 8.220 8.230 0.033 0.000 0.409 28 E N 1.788 122.000 120.200 0.019 0.000 2.283 28 E HA 0.190 4.550 4.350 0.016 0.000 0.271 28 E C -1.345 175.258 176.600 0.005 0.000 1.031 28 E CA -1.085 55.323 56.400 0.013 0.000 0.868 28 E CB 1.402 31.109 29.700 0.011 0.000 1.094 28 E HN -0.080 8.191 8.360 0.016 0.098 0.401 29 V N 1.149 121.065 119.914 0.003 0.000 2.385 29 V HA 0.211 4.309 4.120 -0.036 0.000 0.277 29 V C -1.593 174.495 176.094 -0.010 0.000 1.012 29 V CA -1.176 61.116 62.300 -0.014 0.000 0.832 29 V CB -0.190 31.631 31.823 -0.003 0.000 1.028 29 V HN 0.216 8.412 8.190 0.009 0.000 0.436 30 I N 7.301 127.863 120.570 -0.014 0.000 2.441 30 I HA 0.417 4.591 4.170 0.008 0.000 0.295 30 I C -1.970 174.138 176.117 -0.015 0.000 0.994 30 I CA -2.287 59.014 61.300 0.002 0.000 1.144 30 I CB 3.324 41.341 38.000 0.029 0.000 1.314 30 I HN 0.182 8.377 8.210 -0.024 0.000 0.445 31 K N 7.032 127.428 120.400 -0.007 0.000 2.525 31 K HA -0.020 4.279 4.320 -0.035 0.000 0.262 31 K C -1.042 175.543 176.600 -0.024 0.000 1.049 31 K CA -0.381 55.894 56.287 -0.019 0.000 0.961 31 K CB 1.110 33.605 32.500 -0.008 0.000 1.258 31 K HN 0.313 8.567 8.250 0.006 0.000 0.501 32 A N -0.486 122.316 122.820 -0.031 0.000 2.666 32 A HA 0.168 4.763 4.320 -0.077 -0.321 0.301 32 A C 0.359 177.932 177.584 -0.019 0.000 1.470 32 A CA 0.025 52.034 52.037 -0.046 0.000 1.159 32 A CB -0.662 18.312 19.000 -0.042 0.000 1.116 32 A HN 0.274 8.408 8.150 -0.027 0.000 0.548 33 G N 3.582 112.379 108.800 -0.005 0.000 2.486 33 G HA2 0.161 4.165 3.960 0.074 0.000 0.272 33 G HA3 0.161 4.246 3.960 0.210 0.000 0.272 33 G C -1.697 173.252 174.900 0.082 0.000 1.426 33 G CA -1.078 44.076 45.100 0.090 0.000 1.058 33 G HN -0.265 7.997 8.290 -0.046 0.000 0.531 34 P HA -0.105 4.354 4.420 0.065 0.000 0.211 34 P C -0.141 177.243 177.300 0.141 0.000 1.188 34 P CA 1.811 64.989 63.100 0.130 0.000 0.904 34 P CB 0.683 32.453 31.700 0.117 0.000 0.765 35 H N -7.415 111.651 119.070 -0.007 0.000 2.460 35 H HA -0.287 4.265 4.556 -0.006 0.000 0.297 35 H C -0.464 174.859 175.328 -0.009 0.000 1.103 35 H CA 1.405 57.449 56.048 -0.007 0.000 1.292 35 H CB -0.560 29.198 29.762 -0.007 0.000 1.376 35 H HN -0.316 8.287 8.280 0.538 0.000 0.531 36 c N 1.049 119.255 118.600 -0.655 0.000 2.814 36 c HA 0.623 4.988 4.570 -0.341 0.000 0.269 36 c C -1.761 172.195 174.090 -0.224 0.000 1.090 36 c CA -3.462 52.565 56.329 -0.504 0.000 1.492 36 c CB -0.249 41.829 42.510 -0.721 0.000 1.825 36 c HN 0.171 7.992 8.230 -0.469 0.128 0.442 37 P HA 0.184 4.716 4.420 -0.050 -0.143 0.233 37 P C -0.975 176.285 177.300 -0.067 0.000 1.167 37 P CA 0.733 63.793 63.100 -0.067 0.000 0.770 37 P CB 0.187 31.861 31.700 -0.043 0.000 0.837 38 T N -1.145 113.357 114.554 -0.087 0.000 2.918 38 T HA -0.017 4.299 4.350 -0.057 0.000 0.283 38 T C -0.862 173.790 174.700 -0.080 0.000 1.001 38 T CA -2.130 59.927 62.100 -0.073 0.000 1.041 38 T CB 1.790 70.615 68.868 -0.072 0.000 1.028 38 T HN -0.797 7.312 8.240 -0.113 0.063 0.511 39 A N 3.726 126.504 122.820 -0.070 0.000 2.488 39 A HA -0.076 4.203 4.320 -0.070 0.000 0.249 39 A C -1.132 176.399 177.584 -0.088 0.000 1.083 39 A CA 1.009 53.000 52.037 -0.077 0.000 0.768 39 A CB 0.284 19.235 19.000 -0.082 0.000 1.017 39 A HN 0.271 8.384 8.150 -0.062 0.000 0.496 40 Q N 3.406 123.156 119.800 -0.085 0.000 2.330 40 Q HA 0.278 4.570 4.340 -0.081 0.000 0.269 40 Q C -2.159 173.799 176.000 -0.070 0.000 1.022 40 Q CA -0.799 54.956 55.803 -0.079 0.000 0.796 40 Q CB 3.640 32.330 28.738 -0.081 0.000 1.271 40 Q HN -0.162 8.063 8.270 -0.075 0.000 0.450 41 L N 5.852 127.029 121.223 -0.077 0.000 2.410 41 L HA 0.382 4.766 4.340 -0.056 -0.078 0.270 41 L C -2.563 174.282 176.870 -0.040 0.000 0.983 41 L CA -0.545 54.252 54.840 -0.072 0.000 0.822 41 L CB 3.558 45.535 42.059 -0.136 0.000 1.285 41 L HN 0.289 8.473 8.230 -0.077 0.000 0.409 42 I N 3.477 124.036 120.570 -0.018 0.000 3.023 42 I HA 0.468 4.728 4.170 -0.005 -0.093 0.312 42 I C -1.285 174.837 176.117 0.008 0.000 1.056 42 I CA -3.170 58.128 61.300 -0.003 0.000 1.033 42 I CB 3.844 41.846 38.000 0.003 0.000 1.233 42 I HN -0.163 8.038 8.210 -0.015 0.000 0.462 43 A N 1.078 123.906 122.820 0.013 0.000 2.552 43 A HA 0.757 5.091 4.320 0.024 0.000 0.288 43 A C -2.307 175.286 177.584 0.015 0.000 1.193 43 A CA -0.855 51.195 52.037 0.022 0.000 0.713 43 A CB 3.098 22.119 19.000 0.034 0.000 1.305 43 A HN 0.304 8.460 8.150 0.010 0.000 0.424 44 T N -1.237 113.327 114.554 0.015 0.000 2.952 44 T HA 0.814 5.428 4.350 -0.002 -0.266 0.305 44 T C -0.963 173.734 174.700 -0.006 0.000 1.064 44 T CA -0.941 61.160 62.100 0.002 0.000 1.008 44 T CB 2.798 71.666 68.868 0.000 0.000 1.078 44 T HN 0.029 8.283 8.240 0.023 0.000 0.459 45 L N 2.072 123.276 121.223 -0.030 0.000 2.578 45 L HA 0.354 4.668 4.340 -0.043 0.000 0.259 45 L C 0.252 177.056 176.870 -0.110 0.000 1.082 45 L CA -1.767 53.028 54.840 -0.075 0.000 0.843 45 L CB 2.362 44.352 42.059 -0.116 0.000 1.535 45 L HN -0.182 8.029 8.230 -0.031 0.000 0.510 46 K N -0.770 119.502 120.400 -0.212 0.000 2.103 46 K HA -0.257 4.008 4.320 -0.093 0.000 0.204 46 K C 0.769 177.287 176.600 -0.137 0.000 1.052 46 K CA 2.702 58.890 56.287 -0.165 0.000 0.945 46 K CB -0.181 32.191 32.500 -0.214 0.000 0.722 46 K HN -0.277 7.754 8.250 -0.365 0.000 0.443 47 N N 0.262 118.859 118.700 -0.173 0.000 2.605 47 N HA -0.005 4.688 4.740 -0.078 0.000 0.258 47 N C 0.168 175.635 175.510 -0.072 0.000 1.156 47 N CA -0.311 52.678 53.050 -0.103 0.000 1.008 47 N CB -1.522 36.905 38.487 -0.099 0.000 1.354 47 N HN -0.419 7.796 8.380 -0.261 0.008 0.509 48 G N 0.952 109.721 108.800 -0.052 0.000 2.498 48 G HA2 -0.308 3.632 3.960 -0.034 0.000 0.295 48 G HA3 -0.308 3.636 3.960 -0.027 0.000 0.295 48 G C -1.302 173.581 174.900 -0.028 0.000 0.657 48 G CA 1.074 46.154 45.100 -0.034 0.000 1.702 48 G HN -0.125 8.117 8.290 -0.051 0.017 0.369 49 R N -0.277 120.205 120.500 -0.029 0.000 2.869 49 R HA 0.405 4.737 4.340 -0.014 0.000 0.263 49 R C -2.341 173.952 176.300 -0.012 0.000 1.066 49 R CA -1.926 54.163 56.100 -0.019 0.000 0.960 49 R CB 2.607 32.895 30.300 -0.021 0.000 1.221 49 R HN -0.782 7.462 8.270 -0.038 0.004 0.474 50 K N 0.352 120.749 120.400 -0.005 0.000 2.565 50 K HA 0.386 4.845 4.320 0.002 -0.138 0.249 50 K C -1.215 175.388 176.600 0.005 0.000 0.958 50 K CA -0.752 55.536 56.287 0.001 0.000 0.806 50 K CB 1.460 33.962 32.500 0.002 0.000 1.194 50 K HN 0.197 8.444 8.250 -0.004 0.000 0.434 51 I N -0.720 119.856 120.570 0.009 0.000 4.585 51 I HA 0.290 4.465 4.170 0.009 0.000 0.213 51 I C -1.483 174.640 176.117 0.010 0.000 1.470 51 I CA -2.660 58.647 61.300 0.012 0.000 1.277 51 I CB 1.379 39.391 38.000 0.019 0.000 1.582 51 I HN -0.032 8.185 8.210 0.011 0.000 0.602 52 c N -2.447 116.160 118.600 0.011 0.000 3.247 52 c HA 0.236 4.849 4.570 0.003 -0.041 0.375 52 c C -2.160 171.931 174.090 0.002 0.000 1.102 52 c CA -0.552 55.778 56.329 0.002 0.000 1.227 52 c CB 1.907 44.413 42.510 -0.008 0.000 1.586 52 c HN -0.042 8.197 8.230 0.015 0.000 0.544 53 L N 0.705 121.923 121.223 -0.009 0.000 2.171 53 L HA 0.350 4.694 4.340 0.007 0.000 0.253 53 L C -2.176 174.652 176.870 -0.070 0.000 1.054 53 L CA -1.310 53.526 54.840 -0.007 0.000 0.927 53 L CB 3.499 45.586 42.059 0.046 0.000 1.513 53 L HN -0.304 7.915 8.230 -0.019 0.000 0.471 54 D N -4.101 116.247 120.400 -0.086 0.000 2.569 54 D HA 0.092 4.639 4.640 -0.155 0.000 0.266 54 D C -0.598 175.444 176.300 -0.429 0.000 1.164 54 D CA -1.159 52.743 54.000 -0.164 0.000 1.071 54 D CB 0.805 41.562 40.800 -0.073 0.000 1.183 54 D HN -0.057 8.302 8.370 -0.019 0.000 0.613 55 L N -2.594 118.383 121.223 -0.410 0.000 2.717 55 L HA 0.079 3.401 4.340 -1.697 0.000 0.239 55 L C 0.323 177.090 176.870 -0.172 0.000 1.086 55 L CA 0.556 54.988 54.840 -0.680 0.000 0.897 55 L CB 1.276 43.094 42.059 -0.402 0.000 1.214 55 L HN 0.107 8.197 8.230 -0.233 0.000 0.508 56 Q N -0.302 119.470 119.800 -0.047 0.000 2.375 56 Q HA -0.022 4.376 4.340 0.096 0.000 0.316 56 Q C -0.987 175.074 176.000 0.102 0.000 0.927 56 Q CA -0.437 55.399 55.803 0.056 0.000 1.029 56 Q CB -0.337 28.410 28.738 0.015 0.000 1.202 56 Q HN -0.190 8.026 8.270 -0.089 0.000 0.431 57 A N -0.951 121.991 122.820 0.204 0.000 2.572 57 A HA 0.492 4.876 4.320 0.108 0.000 0.295 57 A C -2.490 175.219 177.584 0.209 0.000 1.072 57 A CA -2.229 49.910 52.037 0.171 0.000 0.691 57 A CB 1.301 20.380 19.000 0.131 0.000 1.291 57 A HN -0.552 7.717 8.150 0.338 0.084 0.404 58 P HA -0.035 4.356 4.420 -0.049 0.000 0.245 58 P C 0.036 177.336 177.300 -0.001 0.000 1.212 58 P CA 1.086 64.189 63.100 0.006 0.000 0.774 58 P CB 0.540 32.240 31.700 -0.001 0.000 0.999 59 L N -0.983 120.287 121.223 0.077 0.000 2.007 59 L HA -0.246 4.114 4.340 0.033 0.000 0.205 59 L C 1.651 178.570 176.870 0.082 0.000 1.073 59 L CA 3.154 58.038 54.840 0.074 0.000 0.744 59 L CB -0.498 41.620 42.059 0.098 0.000 0.898 59 L HN -0.392 7.834 8.230 0.125 0.079 0.435 60 Y N -3.971 116.332 120.300 0.005 0.000 2.421 60 Y HA -0.278 4.277 4.550 0.009 0.000 0.292 60 Y C 0.892 176.795 175.900 0.006 0.000 1.136 60 Y CA 1.694 59.798 58.100 0.007 0.000 1.255 60 Y CB -1.146 37.318 38.460 0.006 0.000 0.991 60 Y HN -0.272 8.278 8.280 0.450 0.000 0.552 61 K N -0.896 119.024 120.400 -0.799 0.000 2.283 61 K HA -0.342 3.405 4.320 -0.954 0.000 0.202 61 K C 2.284 178.698 176.600 -0.310 0.000 1.048 61 K CA 2.811 58.676 56.287 -0.704 0.000 0.948 61 K CB -0.615 31.613 32.500 -0.454 0.000 0.742 61 K HN -0.217 7.622 8.250 -0.467 0.131 0.458 62 K N -0.716 119.573 120.400 -0.185 0.000 2.228 62 K HA -0.195 4.069 4.320 -0.093 0.000 0.202 62 K C 2.120 178.677 176.600 -0.072 0.000 1.051 62 K CA 2.704 58.934 56.287 -0.095 0.000 0.960 62 K CB 0.012 32.482 32.500 -0.050 0.000 0.743 62 K HN -0.498 7.492 8.250 -0.165 0.161 0.458 63 I N 0.758 121.288 120.570 -0.067 0.000 2.141 63 I HA -0.468 3.703 4.170 0.001 0.000 0.236 63 I C 1.686 177.783 176.117 -0.033 0.000 1.071 63 I CA 3.611 64.902 61.300 -0.015 0.000 1.345 63 I CB 0.098 38.125 38.000 0.046 0.000 1.066 63 I HN -0.839 7.164 8.210 -0.090 0.153 0.406 64 I N -1.154 119.372 120.570 -0.073 0.000 2.208 64 I HA -0.634 3.530 4.170 -0.010 0.000 0.245 64 I C 2.023 178.102 176.117 -0.063 0.000 1.097 64 I CA 4.356 65.621 61.300 -0.058 0.000 1.363 64 I CB -0.524 37.416 38.000 -0.099 0.000 1.051 64 I HN -0.191 7.942 8.210 -0.128 0.000 0.413 65 K N -1.412 118.932 120.400 -0.094 0.000 2.147 65 K HA -0.306 3.978 4.320 -0.060 0.000 0.205 65 K C 2.498 179.074 176.600 -0.041 0.000 1.049 65 K CA 2.983 59.230 56.287 -0.068 0.000 0.936 65 K CB -0.574 31.878 32.500 -0.080 0.000 0.722 65 K HN -0.287 7.873 8.250 -0.138 0.007 0.446 66 K N -1.867 118.512 120.400 -0.035 0.000 2.288 66 K HA -0.184 4.126 4.320 -0.017 0.000 0.201 66 K C 1.751 178.346 176.600 -0.008 0.000 1.048 66 K CA 2.553 58.829 56.287 -0.017 0.000 0.956 66 K CB -0.059 32.435 32.500 -0.009 0.000 0.746 66 K HN -0.508 7.589 8.250 -0.044 0.127 0.461 67 L N -3.103 118.115 121.223 -0.008 0.000 2.375 67 L HA -0.106 4.237 4.340 0.005 0.000 0.215 67 L C 1.458 178.326 176.870 -0.003 0.000 1.108 67 L CA 1.787 56.628 54.840 0.001 0.000 0.830 67 L CB 0.170 42.233 42.059 0.008 0.000 0.959 67 L HN -0.804 7.250 8.230 -0.015 0.167 0.457 68 L N -2.478 118.739 121.223 -0.010 0.000 2.162 68 L HA -0.111 4.226 4.340 -0.006 0.000 0.205 68 L C 1.709 178.574 176.870 -0.009 0.000 1.086 68 L CA 2.082 56.916 54.840 -0.010 0.000 0.778 68 L CB 0.589 42.638 42.059 -0.017 0.000 0.928 68 L HN -0.185 7.890 8.230 -0.017 0.144 0.446 69 E N -0.503 119.690 120.200 -0.011 0.000 2.233 69 E HA -0.287 4.056 4.350 -0.010 0.000 0.199 69 E C 0.031 176.628 176.600 -0.005 0.000 1.004 69 E CA 1.819 58.213 56.400 -0.009 0.000 0.819 69 E CB -0.484 29.210 29.700 -0.010 0.000 0.738 69 E HN -0.279 8.072 8.360 -0.015 0.000 0.478 70 S N 0.000 115.698 115.700 -0.003 0.000 0.000 70 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 70 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 70 S CB 0.000 63.202 63.200 0.002 0.000 0.000 70 S HN 0.000 8.270 8.310 -0.003 0.038 0.000