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_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 4.475 4.480 -0.008 0.000 0.227 3 M C 0.000 176.294 176.300 -0.010 0.000 1.140 3 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 3 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 4 S N 1.330 117.025 115.700 -0.009 0.000 2.235 4 S HA 0.206 4.668 4.470 -0.013 0.000 0.152 4 S C -0.981 173.612 174.600 -0.011 0.000 1.649 4 S CA 0.159 58.352 58.200 -0.011 0.000 1.277 4 S CB 0.530 63.725 63.200 -0.008 0.000 1.299 4 S HN 0.051 8.357 8.310 -0.007 0.000 0.388 5 A N 2.906 125.718 122.820 -0.013 0.000 2.433 5 A HA -0.036 4.280 4.320 -0.007 0.000 0.250 5 A C -0.629 176.948 177.584 -0.011 0.000 1.113 5 A CA 0.474 52.504 52.037 -0.011 0.000 0.794 5 A CB 0.590 19.581 19.000 -0.016 0.000 1.067 5 A HN 0.049 8.190 8.150 -0.016 0.000 0.510 6 K N -0.235 120.160 120.400 -0.007 0.000 2.579 6 K HA -0.004 4.310 4.320 -0.010 0.000 0.257 6 K C -1.869 174.732 176.600 0.002 0.000 0.950 6 K CA -0.123 56.161 56.287 -0.005 0.000 0.862 6 K CB 1.794 34.292 32.500 -0.004 0.000 1.317 6 K HN -0.007 8.241 8.250 -0.003 0.000 0.436 7 E N 1.341 121.544 120.200 0.004 0.000 8.052 7 E HA -0.320 4.040 4.350 0.016 0.000 0.466 7 E C -1.596 175.020 176.600 0.026 0.000 0.765 7 E CA 0.904 57.313 56.400 0.014 0.000 1.332 7 E CB 0.344 30.051 29.700 0.011 0.000 0.986 7 E HN 0.363 8.722 8.360 -0.001 0.000 0.275 8 L N -0.149 121.099 121.223 0.042 0.000 1.309 8 L HA -0.022 4.346 4.340 0.046 0.000 0.043 8 L C -1.638 175.275 176.870 0.072 0.000 1.618 8 L CA 0.690 55.568 54.840 0.064 0.000 1.058 8 L CB 1.415 43.531 42.059 0.095 0.000 2.052 8 L HN 0.148 8.403 8.230 0.041 0.000 0.418 9 R N -1.371 119.203 120.500 0.122 0.000 2.593 9 R HA 0.185 4.541 4.340 0.027 0.000 0.258 9 R C -1.700 174.666 176.300 0.110 0.000 1.410 9 R CA -0.148 55.990 56.100 0.063 0.000 1.537 9 R CB 0.114 30.385 30.300 -0.048 0.000 1.362 9 R HN -0.375 8.008 8.270 0.188 0.000 0.734 10 c N 0.523 119.182 118.600 0.097 0.000 2.547 10 c HA 0.259 4.885 4.570 0.094 0.000 0.327 10 c C 0.396 174.511 174.090 0.041 0.000 1.076 10 c CA -0.777 55.605 56.329 0.089 0.000 1.390 10 c CB 0.484 43.051 42.510 0.096 0.000 1.918 10 c HN 0.161 8.434 8.230 0.072 0.000 0.438 11 Q N 2.832 122.648 119.800 0.026 0.000 2.435 11 Q HA 0.006 4.354 4.340 0.014 0.000 0.207 11 Q C 0.946 176.954 176.000 0.013 0.000 0.956 11 Q CA 0.970 56.782 55.803 0.015 0.000 0.917 11 Q CB 0.197 28.940 28.738 0.008 0.000 0.997 11 Q HN 0.305 8.590 8.270 0.025 0.000 0.497 12 c N 1.492 120.101 118.600 0.016 0.000 3.089 12 c HA 0.069 4.643 4.570 0.007 0.000 0.548 12 c C -0.855 173.238 174.090 0.004 0.000 1.205 12 c CA -1.231 55.104 56.329 0.009 0.000 1.398 12 c CB -2.858 39.657 42.510 0.008 0.000 1.764 12 c HN -0.037 8.155 8.230 0.024 0.052 0.638 13 V N 5.524 125.442 119.914 0.005 0.000 2.953 13 V HA 0.090 4.209 4.120 -0.001 0.000 0.304 13 V C -0.046 176.047 176.094 -0.002 0.000 1.073 13 V CA -0.025 62.276 62.300 0.001 0.000 1.064 13 V CB 2.297 34.123 31.823 0.004 0.000 1.047 13 V HN -0.408 7.712 8.190 0.007 0.075 0.478 14 K N 0.707 121.104 120.400 -0.005 0.000 2.081 14 K HA -0.308 4.008 4.320 -0.007 0.000 0.150 14 K C -1.676 174.920 176.600 -0.007 0.000 0.905 14 K CA 2.003 58.287 56.287 -0.005 0.000 0.333 14 K CB -1.005 31.495 32.500 -0.000 0.000 0.733 14 K HN 0.264 8.510 8.250 -0.007 0.000 0.766 15 T N -1.847 112.706 114.554 -0.002 0.000 3.291 15 T HA 0.220 4.566 4.350 -0.007 0.000 0.344 15 T C -0.195 174.509 174.700 0.007 0.000 1.293 15 T CA -0.381 61.719 62.100 -0.001 0.000 1.108 15 T CB 2.712 71.581 68.868 0.002 0.000 1.231 15 T HN -0.266 7.975 8.240 0.001 0.000 0.474 16 T N 7.565 122.124 114.554 0.008 0.000 3.591 16 T HA 0.192 4.549 4.350 0.012 0.000 0.232 16 T C 0.063 174.775 174.700 0.019 0.000 1.116 16 T CA -0.443 61.664 62.100 0.012 0.000 1.063 16 T CB -1.945 66.931 68.868 0.012 0.000 1.227 16 T HN 0.433 8.676 8.240 0.005 0.000 0.685 17 S N 1.750 117.463 115.700 0.021 0.000 2.607 17 S HA -0.147 4.343 4.470 0.033 0.000 0.224 17 S C 0.299 174.914 174.600 0.025 0.000 0.969 17 S CA 1.467 59.683 58.200 0.028 0.000 0.927 17 S CB 0.035 63.253 63.200 0.030 0.000 0.772 17 S HN -0.552 7.696 8.310 0.018 0.073 0.533 18 Q N -0.765 119.047 119.800 0.020 0.000 2.308 18 Q HA -0.255 4.096 4.340 0.018 0.000 0.209 18 Q C 0.173 176.186 176.000 0.023 0.000 0.985 18 Q CA 1.511 57.325 55.803 0.019 0.000 0.881 18 Q CB 0.149 28.897 28.738 0.016 0.000 0.917 18 Q HN 0.087 8.284 8.270 0.018 0.083 0.443 19 V N -0.873 119.057 119.914 0.026 0.000 2.785 19 V HA -0.030 4.110 4.120 0.032 0.000 0.300 19 V C -0.755 175.360 176.094 0.035 0.000 1.062 19 V CA -0.823 61.496 62.300 0.032 0.000 1.029 19 V CB 0.653 32.497 31.823 0.035 0.000 1.024 19 V HN -0.854 7.308 8.190 0.026 0.044 0.477 20 R N 3.421 123.945 120.500 0.039 0.000 2.604 20 R HA 0.309 4.665 4.340 0.026 0.000 0.287 20 R C -1.742 174.576 176.300 0.030 0.000 0.970 20 R CA -2.680 53.439 56.100 0.032 0.000 0.946 20 R CB 1.002 31.320 30.300 0.030 0.000 1.127 20 R HN -0.011 8.287 8.270 0.047 0.000 0.473 21 P HA 0.247 4.674 4.420 0.013 0.000 0.279 21 P C -1.013 176.254 177.300 -0.056 0.000 1.239 21 P CA -0.100 62.997 63.100 -0.005 0.000 0.789 21 P CB 0.477 32.172 31.700 -0.008 0.000 0.933 22 R N 0.065 120.509 120.500 -0.093 0.000 4.352 22 R HA -0.024 4.183 4.340 -0.221 0.000 0.030 22 R C 0.418 176.541 176.300 -0.295 0.000 0.818 22 R CA 0.525 56.463 56.100 -0.270 0.000 2.622 22 R CB 0.148 30.167 30.300 -0.468 0.000 0.951 22 R HN 0.370 8.613 8.270 -0.045 0.000 0.498 23 H N 1.589 120.663 119.070 0.006 0.000 2.794 23 H HA 0.122 4.681 4.556 0.005 0.000 0.256 23 H C -1.363 173.970 175.328 0.008 0.000 1.637 23 H CA -1.302 54.749 56.048 0.006 0.000 1.222 23 H CB -1.811 27.954 29.762 0.006 0.000 1.545 23 H HN 0.054 8.155 8.280 -0.299 0.000 0.518 24 I N 0.053 120.666 120.570 0.071 0.000 2.764 24 I HA -0.174 4.038 4.170 0.070 0.000 0.294 24 I C 0.186 176.332 176.117 0.049 0.000 1.045 24 I CA -0.072 61.263 61.300 0.058 0.000 1.340 24 I CB 0.942 38.963 38.000 0.034 0.000 1.436 24 I HN -0.278 7.850 8.210 0.016 0.092 0.567 25 T N 5.021 119.600 114.554 0.043 0.000 3.125 25 T HA 0.124 4.494 4.350 0.033 0.000 0.252 25 T C -0.713 174.004 174.700 0.028 0.000 0.981 25 T CA -0.173 61.947 62.100 0.034 0.000 1.069 25 T CB 1.338 70.225 68.868 0.032 0.000 1.091 25 T HN 0.099 8.365 8.240 0.043 0.000 0.460 26 S N 0.245 115.963 115.700 0.029 0.000 2.587 26 S HA 0.190 4.677 4.470 0.028 0.000 0.269 26 S C -2.797 171.821 174.600 0.031 0.000 1.154 26 S CA 0.117 58.334 58.200 0.028 0.000 0.824 26 S CB 2.660 65.874 63.200 0.023 0.000 1.118 26 S HN -0.447 7.882 8.310 0.032 0.000 0.462 27 L N -0.929 120.313 121.223 0.033 0.000 2.472 27 L HA 0.475 4.832 4.340 0.029 0.000 0.260 27 L C -1.775 175.112 176.870 0.028 0.000 0.963 27 L CA -0.427 54.433 54.840 0.033 0.000 0.829 27 L CB 3.841 45.929 42.059 0.048 0.000 1.348 27 L HN 0.083 8.332 8.230 0.032 0.000 0.408 28 E N 3.504 123.716 120.200 0.020 0.000 2.250 28 E HA 0.255 4.614 4.350 0.016 0.000 0.269 28 E C -1.659 174.943 176.600 0.003 0.000 1.018 28 E CA -1.539 54.869 56.400 0.013 0.000 0.873 28 E CB 1.504 31.211 29.700 0.012 0.000 1.134 28 E HN -0.013 8.358 8.360 0.018 0.000 0.403 29 V N 0.504 120.417 119.914 -0.002 0.000 2.501 29 V HA 0.225 4.321 4.120 -0.041 0.000 0.277 29 V C -1.071 175.009 176.094 -0.022 0.000 1.004 29 V CA -1.374 60.912 62.300 -0.024 0.000 0.862 29 V CB 0.205 32.015 31.823 -0.023 0.000 1.035 29 V HN 0.175 8.368 8.190 0.004 0.000 0.448 30 I N 3.018 123.574 120.570 -0.024 0.000 2.437 30 I HA 0.440 4.601 4.170 -0.015 0.000 0.298 30 I C -1.429 174.663 176.117 -0.042 0.000 0.984 30 I CA -1.623 59.665 61.300 -0.020 0.000 1.214 30 I CB 2.416 40.416 38.000 0.000 0.000 1.365 30 I HN -0.020 8.174 8.210 -0.025 0.000 0.469 31 K N 5.134 125.508 120.400 -0.044 0.000 2.525 31 K HA -0.055 4.230 4.320 -0.059 0.000 0.262 31 K C -0.650 175.905 176.600 -0.075 0.000 1.049 31 K CA -0.245 56.008 56.287 -0.055 0.000 0.961 31 K CB 1.247 33.721 32.500 -0.045 0.000 1.258 31 K HN 0.303 8.532 8.250 -0.034 0.000 0.501 32 A N -0.580 122.194 122.820 -0.076 0.000 2.666 32 A HA 0.160 4.708 4.320 -0.114 -0.296 0.301 32 A C 0.183 177.693 177.584 -0.123 0.000 1.470 32 A CA 0.153 52.131 52.037 -0.098 0.000 1.159 32 A CB -0.637 18.319 19.000 -0.074 0.000 1.116 32 A HN 0.278 8.391 8.150 -0.063 0.000 0.548 33 G N 3.584 112.269 108.800 -0.193 0.000 2.514 33 G HA2 0.183 4.067 3.960 -0.127 0.000 0.245 33 G HA3 0.183 3.979 3.960 -0.273 0.000 0.245 33 G C -1.636 173.130 174.900 -0.223 0.000 1.488 33 G CA -0.798 44.176 45.100 -0.210 0.000 1.063 33 G HN -0.362 7.790 8.290 -0.229 0.000 0.557 34 P HA -0.103 4.271 4.420 -0.078 0.000 0.209 34 P C 0.269 177.489 177.300 -0.132 0.000 1.201 34 P CA 1.840 64.873 63.100 -0.111 0.000 0.911 34 P CB -0.009 31.681 31.700 -0.015 0.000 0.758 35 H N -6.452 112.614 119.070 -0.007 0.000 2.489 35 H HA -0.227 4.325 4.556 -0.006 0.000 0.295 35 H C -0.852 174.471 175.328 -0.008 0.000 1.082 35 H CA 1.635 57.678 56.048 -0.007 0.000 1.295 35 H CB -0.456 29.302 29.762 -0.006 0.000 1.380 35 H HN -0.134 8.129 8.280 -0.028 0.000 0.548 36 c N 2.022 120.294 118.600 -0.546 0.000 2.621 36 c HA 0.413 4.926 4.570 -0.096 0.000 0.272 36 c C -1.485 172.487 174.090 -0.196 0.000 1.119 36 c CA -3.528 52.637 56.329 -0.274 0.000 1.593 36 c CB -0.822 41.504 42.510 -0.308 0.000 1.749 36 c HN 0.264 7.912 8.230 -0.894 0.046 0.420 37 P HA 0.165 4.674 4.420 -0.092 -0.144 0.229 37 P C -0.921 176.339 177.300 -0.065 0.000 1.160 37 P CA 0.765 63.817 63.100 -0.081 0.000 0.777 37 P CB 0.206 31.876 31.700 -0.051 0.000 0.814 38 T N -1.441 113.076 114.554 -0.061 0.000 2.918 38 T HA -0.013 4.311 4.350 -0.043 0.000 0.283 38 T C -0.863 173.801 174.700 -0.060 0.000 1.001 38 T CA -2.130 59.941 62.100 -0.049 0.000 1.041 38 T CB 1.781 70.628 68.868 -0.035 0.000 1.028 38 T HN -0.845 7.303 8.240 -0.063 0.054 0.511 39 A N 3.709 126.494 122.820 -0.057 0.000 2.488 39 A HA -0.097 4.181 4.320 -0.070 0.000 0.249 39 A C -1.078 176.465 177.584 -0.068 0.000 1.083 39 A CA 0.993 52.989 52.037 -0.069 0.000 0.768 39 A CB 0.324 19.278 19.000 -0.077 0.000 1.017 39 A HN 0.247 8.366 8.150 -0.051 0.000 0.496 40 Q N 3.432 123.193 119.800 -0.066 0.000 2.340 40 Q HA 0.266 4.578 4.340 -0.047 0.000 0.268 40 Q C -2.356 173.610 176.000 -0.056 0.000 1.031 40 Q CA -0.843 54.931 55.803 -0.048 0.000 0.804 40 Q CB 3.664 32.389 28.738 -0.022 0.000 1.286 40 Q HN -0.162 8.067 8.270 -0.068 0.000 0.448 41 L N 5.690 126.877 121.223 -0.060 0.000 2.409 41 L HA 0.358 4.666 4.340 -0.053 0.000 0.272 41 L C -2.618 174.233 176.870 -0.031 0.000 0.980 41 L CA -0.276 54.525 54.840 -0.064 0.000 0.826 41 L CB 3.443 45.424 42.059 -0.130 0.000 1.268 41 L HN 0.250 8.447 8.230 -0.055 0.000 0.407 42 I N 3.726 124.289 120.570 -0.012 0.000 3.023 42 I HA 0.446 4.712 4.170 0.002 -0.095 0.312 42 I C -1.443 174.681 176.117 0.011 0.000 1.056 42 I CA -2.921 58.380 61.300 0.003 0.000 1.033 42 I CB 4.126 42.131 38.000 0.009 0.000 1.233 42 I HN -0.263 7.940 8.210 -0.011 0.000 0.462 43 A N 1.056 123.886 122.820 0.018 0.000 2.524 43 A HA 0.351 4.688 4.320 0.028 0.000 0.289 43 A C -2.232 175.367 177.584 0.025 0.000 1.248 43 A CA -0.793 51.260 52.037 0.027 0.000 0.712 43 A CB 3.022 22.044 19.000 0.036 0.000 1.312 43 A HN 0.326 8.486 8.150 0.017 0.000 0.441 44 T N -1.410 113.162 114.554 0.029 0.000 2.993 44 T HA 0.778 5.408 4.350 0.024 -0.265 0.312 44 T C -0.935 173.786 174.700 0.034 0.000 1.115 44 T CA -0.857 61.259 62.100 0.027 0.000 1.027 44 T CB 2.769 71.651 68.868 0.023 0.000 1.116 44 T HN 0.039 8.299 8.240 0.034 0.000 0.464 45 L N 2.295 123.539 121.223 0.035 0.000 2.635 45 L HA 0.332 4.707 4.340 0.058 0.000 0.250 45 L C 0.190 177.085 176.870 0.042 0.000 1.117 45 L CA -1.445 53.423 54.840 0.047 0.000 0.834 45 L CB 2.210 44.296 42.059 0.046 0.000 1.544 45 L HN -0.249 7.998 8.230 0.028 0.000 0.511 46 K N -1.073 119.358 120.400 0.052 0.000 2.217 46 K HA -0.235 4.107 4.320 0.037 0.000 0.202 46 K C 0.701 177.308 176.600 0.012 0.000 1.051 46 K CA 2.542 58.850 56.287 0.036 0.000 0.952 46 K CB -0.180 32.347 32.500 0.045 0.000 0.736 46 K HN -0.225 8.069 8.250 0.073 0.000 0.453 47 N N -0.045 118.658 118.700 0.005 0.000 2.555 47 N HA 0.028 4.765 4.740 -0.006 0.000 0.244 47 N C -0.034 175.479 175.510 0.005 0.000 1.114 47 N CA -0.321 52.727 53.050 -0.003 0.000 0.963 47 N CB -0.863 37.616 38.487 -0.013 0.000 1.276 47 N HN -0.396 7.970 8.380 0.010 0.019 0.510 48 G N 2.107 110.910 108.800 0.006 0.000 2.415 48 G HA2 -0.374 3.594 3.960 0.012 0.000 0.295 48 G HA3 -0.374 3.591 3.960 0.007 0.000 0.295 48 G C -1.343 173.562 174.900 0.008 0.000 0.616 48 G CA 1.121 46.226 45.100 0.009 0.000 1.931 48 G HN 0.026 8.319 8.290 0.005 0.000 0.448 49 R N -1.461 119.045 120.500 0.011 0.000 2.869 49 R HA 0.309 4.654 4.340 0.008 0.000 0.263 49 R C -2.533 173.775 176.300 0.014 0.000 1.066 49 R CA -1.863 54.243 56.100 0.010 0.000 0.960 49 R CB 2.255 32.560 30.300 0.009 0.000 1.221 49 R HN -0.875 7.398 8.270 0.014 0.005 0.474 50 K N 0.361 120.769 120.400 0.013 0.000 2.565 50 K HA 0.367 4.822 4.320 0.019 -0.124 0.249 50 K C -1.216 175.393 176.600 0.015 0.000 0.958 50 K CA -0.751 55.545 56.287 0.015 0.000 0.806 50 K CB 1.488 33.996 32.500 0.013 0.000 1.194 50 K HN 0.193 8.450 8.250 0.010 0.000 0.434 51 I N -0.765 119.816 120.570 0.018 0.000 4.585 51 I HA 0.667 4.846 4.170 0.015 0.000 0.213 51 I C -1.373 174.754 176.117 0.016 0.000 1.470 51 I CA -2.999 58.312 61.300 0.018 0.000 1.277 51 I CB 1.803 39.816 38.000 0.023 0.000 1.582 51 I HN 0.097 8.321 8.210 0.022 0.000 0.602 52 c N -2.054 116.555 118.600 0.015 0.000 3.254 52 c HA 0.228 4.840 4.570 0.009 -0.037 0.405 52 c C -2.211 171.883 174.090 0.007 0.000 1.027 52 c CA -0.396 55.938 56.329 0.008 0.000 1.192 52 c CB 1.723 44.235 42.510 0.003 0.000 1.567 52 c HN -0.033 8.208 8.230 0.018 0.000 0.582 53 L N 0.925 122.147 121.223 -0.002 0.000 2.216 53 L HA 0.435 4.782 4.340 0.012 0.000 0.260 53 L C -1.610 175.226 176.870 -0.056 0.000 1.036 53 L CA -1.211 53.628 54.840 -0.000 0.000 0.914 53 L CB 2.792 44.879 42.059 0.046 0.000 1.501 53 L HN -0.251 7.973 8.230 -0.010 0.000 0.485 54 D N -2.503 117.854 120.400 -0.071 0.000 2.588 54 D HA 0.184 4.741 4.640 -0.138 0.000 0.268 54 D C -0.208 175.853 176.300 -0.398 0.000 1.176 54 D CA -0.775 53.137 54.000 -0.146 0.000 1.080 54 D CB 1.580 42.343 40.800 -0.062 0.000 1.186 54 D HN 0.036 8.401 8.370 -0.008 0.000 0.619 55 L N -1.310 119.681 121.223 -0.386 0.000 2.717 55 L HA 0.235 3.595 4.340 -1.632 0.000 0.239 55 L C 0.351 177.119 176.870 -0.169 0.000 1.086 55 L CA 1.361 55.804 54.840 -0.661 0.000 0.897 55 L CB 0.986 42.809 42.059 -0.392 0.000 1.214 55 L HN 0.109 8.209 8.230 -0.216 0.000 0.508 56 Q N -1.177 118.600 119.800 -0.039 0.000 2.399 56 Q HA -0.011 4.389 4.340 0.100 0.000 0.307 56 Q C -1.478 174.589 176.000 0.111 0.000 0.933 56 Q CA -0.250 55.591 55.803 0.063 0.000 0.995 56 Q CB -1.118 27.631 28.738 0.019 0.000 1.191 56 Q HN -0.044 8.178 8.270 -0.079 0.000 0.426 57 A N -1.593 121.359 122.820 0.219 0.000 2.572 57 A HA 0.476 4.862 4.320 0.110 0.000 0.295 57 A C -2.405 175.300 177.584 0.202 0.000 1.072 57 A CA -2.484 49.660 52.037 0.178 0.000 0.691 57 A CB 1.482 20.566 19.000 0.140 0.000 1.291 57 A HN -0.857 7.429 8.150 0.367 0.085 0.404 58 P HA -0.084 4.289 4.420 -0.078 0.000 0.245 58 P C -0.087 177.197 177.300 -0.026 0.000 1.212 58 P CA 1.228 64.319 63.100 -0.015 0.000 0.774 58 P CB 0.639 32.331 31.700 -0.013 0.000 0.999 59 L N -1.379 119.879 121.223 0.059 0.000 2.007 59 L HA -0.234 4.117 4.340 0.018 0.000 0.205 59 L C 1.581 178.486 176.870 0.058 0.000 1.073 59 L CA 2.773 57.647 54.840 0.057 0.000 0.744 59 L CB -0.600 41.513 42.059 0.090 0.000 0.898 59 L HN -0.465 7.755 8.230 0.113 0.078 0.435 60 Y N -4.219 116.080 120.300 -0.002 0.000 2.421 60 Y HA -0.272 4.277 4.550 -0.002 0.000 0.292 60 Y C 1.005 176.903 175.900 -0.003 0.000 1.136 60 Y CA 1.667 59.767 58.100 -0.002 0.000 1.255 60 Y CB -1.117 37.343 38.460 0.000 0.000 0.991 60 Y HN -0.339 8.199 8.280 0.430 0.000 0.552 61 K N -0.972 118.898 120.400 -0.883 0.000 2.283 61 K HA -0.298 3.440 4.320 -0.970 0.000 0.202 61 K C 2.287 178.690 176.600 -0.329 0.000 1.048 61 K CA 2.837 58.674 56.287 -0.750 0.000 0.948 61 K CB -0.532 31.660 32.500 -0.513 0.000 0.742 61 K HN -0.297 7.476 8.250 -0.583 0.128 0.458 62 K N -1.885 118.391 120.400 -0.206 0.000 2.228 62 K HA -0.141 4.113 4.320 -0.110 0.000 0.202 62 K C 2.013 178.558 176.600 -0.091 0.000 1.051 62 K CA 1.709 57.928 56.287 -0.114 0.000 0.960 62 K CB -0.267 32.191 32.500 -0.070 0.000 0.743 62 K HN -0.525 7.449 8.250 -0.192 0.161 0.458 63 I N 0.910 121.430 120.570 -0.083 0.000 2.141 63 I HA -0.425 3.730 4.170 -0.025 0.000 0.236 63 I C 1.765 177.857 176.117 -0.042 0.000 1.071 63 I CA 3.625 64.906 61.300 -0.032 0.000 1.345 63 I CB 0.160 38.179 38.000 0.032 0.000 1.066 63 I HN -0.840 7.148 8.210 -0.105 0.159 0.406 64 I N -1.306 119.225 120.570 -0.065 0.000 2.264 64 I HA -0.629 3.536 4.170 -0.007 0.000 0.248 64 I C 1.900 177.978 176.117 -0.065 0.000 1.111 64 I CA 4.256 65.527 61.300 -0.049 0.000 1.382 64 I CB -0.508 37.454 38.000 -0.064 0.000 1.060 64 I HN -0.220 7.928 8.210 -0.103 0.000 0.418 65 K N -1.142 119.199 120.400 -0.099 0.000 2.097 65 K HA -0.335 3.944 4.320 -0.067 0.000 0.205 65 K C 2.290 178.858 176.600 -0.054 0.000 1.050 65 K CA 3.407 59.648 56.287 -0.077 0.000 0.938 65 K CB -0.432 32.013 32.500 -0.092 0.000 0.718 65 K HN -0.295 7.757 8.250 -0.141 0.114 0.442 66 K N -2.048 118.321 120.400 -0.052 0.000 2.362 66 K HA -0.208 4.406 4.320 -0.040 -0.318 0.200 66 K C 1.659 178.242 176.600 -0.028 0.000 1.046 66 K CA 2.523 58.786 56.287 -0.040 0.000 0.952 66 K CB 0.001 32.475 32.500 -0.043 0.000 0.753 66 K HN -0.498 7.505 8.250 -0.061 0.210 0.466 67 L N -3.189 118.020 121.223 -0.023 0.000 2.416 67 L HA -0.060 4.274 4.340 -0.009 0.000 0.216 67 L C 1.889 178.751 176.870 -0.012 0.000 1.098 67 L CA 1.711 56.544 54.840 -0.012 0.000 0.840 67 L CB 0.518 42.576 42.059 -0.002 0.000 0.981 67 L HN -0.744 7.286 8.230 -0.029 0.183 0.462 68 L N -1.551 119.661 121.223 -0.019 0.000 2.179 68 L HA -0.251 4.082 4.340 -0.011 0.000 0.208 68 L C 1.339 178.200 176.870 -0.016 0.000 1.096 68 L CA 2.533 57.363 54.840 -0.017 0.000 0.779 68 L CB -0.050 41.996 42.059 -0.022 0.000 0.922 68 L HN -0.243 7.858 8.230 -0.026 0.112 0.443 69 E N -1.022 119.166 120.200 -0.020 0.000 2.169 69 E HA -0.328 4.010 4.350 -0.019 0.000 0.202 69 E C 0.081 176.673 176.600 -0.013 0.000 1.016 69 E CA 2.158 58.547 56.400 -0.019 0.000 0.817 69 E CB -0.048 29.639 29.700 -0.022 0.000 0.736 69 E HN -0.300 8.029 8.360 -0.025 0.017 0.462 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 63.197 63.200 -0.005 0.000 0.000 70 S HN 0.000 8.285 8.310 -0.012 0.017 0.000