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 1qzp_1_A DATA FIRST_RESID 9 DATA SEQUENCE PGLQIYPYEM LVVTNKGRTK LPPGVDRMRL ERHLSAEDFS RVFAMSPEEF DATA SEQUENCE GKLALWKRNE LKKKASLF 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 9 P HA 0.000 4.402 4.420 -0.030 0.000 0.216 9 P C 0.000 177.268 177.300 -0.053 0.000 1.155 9 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 9 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 10 G N 0.758 109.519 108.800 -0.065 0.000 2.519 10 G HA2 0.331 4.225 3.960 -0.109 0.000 0.307 10 G HA3 0.331 4.225 3.960 -0.110 0.000 0.307 10 G C -0.800 174.024 174.900 -0.126 0.000 1.266 10 G CA -0.140 44.898 45.100 -0.103 0.000 0.970 10 G HN -0.187 8.070 8.290 -0.055 0.000 0.481 11 L N 0.868 121.961 121.223 -0.217 0.000 2.461 11 L HA 0.013 4.274 4.340 -0.132 0.000 0.272 11 L C 0.570 177.259 176.870 -0.301 0.000 1.197 11 L CA -0.313 54.358 54.840 -0.283 0.000 0.836 11 L CB 0.414 42.118 42.059 -0.591 0.000 1.105 11 L HN 0.113 8.194 8.230 -0.249 0.000 0.477 12 Q N 2.046 121.752 119.800 -0.157 0.000 2.349 12 Q HA -0.139 4.182 4.340 -0.032 0.000 0.287 12 Q C -0.562 175.301 176.000 -0.229 0.000 1.044 12 Q CA 0.171 55.943 55.803 -0.052 0.000 0.918 12 Q CB 0.931 29.805 28.738 0.227 0.000 1.242 12 Q HN 0.385 8.632 8.270 -0.038 0.000 0.405 13 I N 3.270 123.814 120.570 -0.042 0.000 2.587 13 I HA -0.283 3.889 4.170 -0.090 -0.056 0.284 13 I C 0.025 176.304 176.117 0.271 0.000 1.134 13 I CA 0.374 61.682 61.300 0.014 0.000 1.410 13 I CB -1.449 36.581 38.000 0.051 0.000 1.392 13 I HN 0.197 8.412 8.210 0.009 0.000 0.545 14 Y N 8.669 129.082 120.300 0.188 0.000 2.387 14 Y HA 0.444 5.055 4.550 0.101 0.000 0.336 14 Y C -1.144 174.834 175.900 0.130 0.000 1.067 14 Y CA -4.034 54.148 58.100 0.138 0.000 1.114 14 Y CB 1.013 39.536 38.460 0.106 0.000 1.208 14 Y HN 1.003 9.203 8.280 0.149 0.170 0.458 15 P HA -0.027 4.498 4.420 0.176 0.000 0.251 15 P C -0.861 176.577 177.300 0.229 0.000 1.624 15 P CA 0.269 63.480 63.100 0.186 0.000 0.907 15 P CB -2.211 29.555 31.700 0.110 0.000 1.867 16 Y N 1.048 121.413 120.300 0.109 0.000 2.636 16 Y HA -0.717 3.891 4.550 0.097 0.000 0.488 16 Y C 0.626 176.553 175.900 0.046 0.000 0.958 16 Y CA 4.129 62.270 58.100 0.069 0.000 3.249 16 Y CB -1.405 37.061 38.460 0.009 0.000 0.928 16 Y HN 0.975 9.353 8.280 0.344 0.108 0.578 17 E N -2.444 117.736 120.200 -0.033 0.000 2.301 17 E HA -0.480 3.688 4.350 -0.303 0.000 0.202 17 E C 0.576 177.096 176.600 -0.133 0.000 1.017 17 E CA 2.249 58.562 56.400 -0.145 0.000 0.831 17 E CB -0.525 29.164 29.700 -0.018 0.000 0.742 17 E HN 0.180 8.641 8.360 0.209 0.025 0.491 18 M N -3.570 115.991 119.600 -0.064 0.000 2.374 18 M HA -0.229 4.186 4.480 -0.107 0.000 0.264 18 M C 0.862 177.090 176.300 -0.120 0.000 1.067 18 M CA 1.749 56.993 55.300 -0.092 0.000 1.103 18 M CB 0.432 32.983 32.600 -0.082 0.000 1.402 18 M HN -0.810 7.293 8.290 0.008 0.191 0.444 19 L N -6.955 114.197 121.223 -0.117 0.000 2.840 19 L HA 0.191 4.468 4.340 -0.105 0.000 0.249 19 L C 0.527 177.271 176.870 -0.210 0.000 1.119 19 L CA -0.263 54.506 54.840 -0.119 0.000 0.930 19 L CB 1.730 43.772 42.059 -0.028 0.000 1.295 19 L HN 0.563 8.512 8.230 -0.136 0.200 0.534 20 V N 2.962 122.634 119.914 -0.403 0.000 1.983 20 V HA -0.237 3.595 4.120 -0.481 0.000 0.237 20 V C -0.913 175.038 176.094 -0.239 0.000 1.601 20 V CA 0.369 62.371 62.300 -0.497 0.000 1.566 20 V CB -2.528 28.798 31.823 -0.828 0.000 1.557 20 V HN 0.275 7.989 8.190 -0.435 0.215 0.500 21 V N 5.852 125.676 119.914 -0.150 0.000 2.486 21 V HA -0.167 3.898 4.120 -0.090 0.000 0.290 21 V C 0.414 176.465 176.094 -0.072 0.000 0.991 21 V CA 1.474 63.719 62.300 -0.090 0.000 1.142 21 V CB -0.492 31.297 31.823 -0.056 0.000 0.926 21 V HN 0.324 8.371 8.190 -0.140 0.059 0.472 22 T N 6.798 121.314 114.554 -0.064 0.000 3.427 22 T HA 0.194 4.522 4.350 -0.038 0.000 0.306 22 T C -1.096 173.585 174.700 -0.032 0.000 1.733 22 T CA -0.464 61.609 62.100 -0.044 0.000 1.599 22 T CB -0.145 68.696 68.868 -0.045 0.000 0.964 22 T HN 0.043 8.243 8.240 -0.067 0.000 0.701 23 N N 4.136 122.820 118.700 -0.027 0.000 3.772 23 N HA -0.042 4.688 4.740 -0.017 0.000 0.117 23 N C -0.274 175.226 175.510 -0.017 0.000 0.953 23 N CA 0.250 53.288 53.050 -0.020 0.000 2.713 23 N CB 0.059 38.532 38.487 -0.022 0.000 1.451 23 N HN 0.037 8.400 8.380 -0.027 0.000 0.774 24 K N -0.344 120.048 120.400 -0.014 0.000 2.258 24 K HA -0.294 4.022 4.320 -0.007 0.000 0.100 24 K C 0.018 176.611 176.600 -0.011 0.000 1.153 24 K CA 1.484 57.765 56.287 -0.009 0.000 0.617 24 K CB -0.917 31.579 32.500 -0.006 0.000 0.467 24 K HN -0.023 8.219 8.250 -0.013 0.000 1.045 25 G N -1.668 107.127 108.800 -0.008 0.000 3.265 25 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.488 25 G HA3 -0.271 3.683 3.960 -0.011 0.000 0.488 25 G C -0.478 174.418 174.900 -0.007 0.000 0.742 25 G CA 0.037 45.132 45.100 -0.008 0.000 0.841 25 G HN -0.041 8.245 8.290 -0.006 0.000 0.457 26 R N 3.118 123.615 120.500 -0.004 0.000 4.330 26 R HA -0.148 4.192 4.340 0.001 0.000 0.161 26 R C 0.660 176.957 176.300 -0.005 0.000 1.942 26 R CA 0.070 56.169 56.100 -0.001 0.000 1.438 26 R CB -1.693 28.608 30.300 0.001 0.000 1.348 26 R HN 0.454 8.722 8.270 -0.003 0.000 0.793 27 T N 0.611 115.159 114.554 -0.010 0.000 2.802 27 T HA -0.072 4.268 4.350 -0.017 0.000 0.305 27 T C -0.114 174.578 174.700 -0.015 0.000 1.053 27 T CA -0.256 61.834 62.100 -0.017 0.000 1.058 27 T CB 0.752 69.605 68.868 -0.026 0.000 0.988 27 T HN 0.364 8.526 8.240 -0.010 0.072 0.539 28 K N 3.381 123.769 120.400 -0.020 0.000 2.159 28 K HA 0.216 4.532 4.320 -0.007 0.000 0.266 28 K C -0.395 176.187 176.600 -0.030 0.000 0.975 28 K CA -0.914 55.363 56.287 -0.017 0.000 0.865 28 K CB 1.093 33.584 32.500 -0.015 0.000 1.087 28 K HN 0.081 8.315 8.250 -0.025 0.000 0.446 29 L N 4.134 125.345 121.223 -0.020 0.000 2.453 29 L HA 0.197 4.501 4.340 -0.059 0.000 0.261 29 L C -1.497 175.348 176.870 -0.042 0.000 1.179 29 L CA -1.881 52.938 54.840 -0.035 0.000 0.813 29 L CB -0.554 41.500 42.059 -0.008 0.000 1.110 29 L HN 0.177 8.404 8.230 -0.004 0.000 0.466 30 P HA 0.063 4.387 4.420 -0.161 0.000 0.267 30 P C -2.366 174.950 177.300 0.026 0.000 1.195 30 P CA -0.992 62.030 63.100 -0.130 0.000 0.773 30 P CB -0.257 31.180 31.700 -0.440 0.000 0.837 31 P HA -0.269 4.183 4.420 0.055 0.000 0.245 31 P C -0.793 176.599 177.300 0.153 0.000 1.347 31 P CA 0.680 63.823 63.100 0.072 0.000 1.314 31 P CB -1.216 30.512 31.700 0.047 0.000 1.679 32 G N 2.225 111.125 108.800 0.167 0.000 2.932 32 G HA2 -0.299 3.747 3.960 0.143 0.000 0.180 32 G HA3 -0.299 3.783 3.960 0.204 0.000 0.180 32 G C -1.935 173.163 174.900 0.332 0.000 1.072 32 G CA -0.354 44.869 45.100 0.204 0.000 0.997 32 G HN -0.011 8.345 8.290 0.128 0.011 0.541 33 V N -0.821 119.252 119.914 0.265 0.000 2.815 33 V HA 0.138 4.735 4.120 0.795 0.000 0.314 33 V C -1.188 175.069 176.094 0.270 0.000 1.064 33 V CA -1.738 60.775 62.300 0.354 0.000 0.952 33 V CB 3.109 34.980 31.823 0.081 0.000 1.020 33 V HN -0.388 7.908 8.190 0.177 0.000 0.439 34 D N 4.479 125.078 120.400 0.332 0.000 2.446 34 D HA 0.216 4.927 4.640 0.119 0.000 0.251 34 D C -0.051 176.333 176.300 0.139 0.000 1.137 34 D CA -1.360 52.737 54.000 0.162 0.000 0.890 34 D CB 1.217 42.070 40.800 0.089 0.000 1.071 34 D HN -0.206 8.526 8.370 0.604 0.000 0.528 35 R N 4.910 125.475 120.500 0.107 0.000 2.223 35 R HA -0.472 3.938 4.340 0.116 0.000 0.229 35 R C 1.713 178.057 176.300 0.074 0.000 1.105 35 R CA 3.995 60.156 56.100 0.102 0.000 0.880 35 R CB -0.022 30.335 30.300 0.095 0.000 0.853 35 R HN 0.341 8.670 8.270 0.098 0.000 0.429 36 M N -4.946 114.667 119.600 0.023 0.000 2.530 36 M HA -0.190 4.332 4.480 -0.188 -0.155 0.261 36 M C 0.830 177.079 176.300 -0.085 0.000 1.067 36 M CA 2.854 58.100 55.300 -0.091 0.000 1.071 36 M CB 0.034 32.582 32.600 -0.086 0.000 1.405 36 M HN -0.120 8.193 8.290 0.039 0.000 0.478 37 R N -2.245 118.258 120.500 0.006 0.000 2.782 37 R HA 0.214 4.798 4.340 0.014 -0.235 0.293 37 R C -0.429 175.936 176.300 0.109 0.000 1.333 37 R CA -0.927 55.188 56.100 0.026 0.000 1.479 37 R CB -0.795 29.497 30.300 -0.012 0.000 1.306 37 R HN -0.167 7.976 8.270 0.040 0.151 0.654 38 L N -0.337 120.996 121.223 0.182 0.000 2.270 38 L HA 0.026 4.686 4.340 0.508 -0.016 0.210 38 L C 1.205 178.270 176.870 0.325 0.000 1.104 38 L CA 1.085 56.121 54.840 0.326 0.000 0.804 38 L CB 0.040 42.256 42.059 0.262 0.000 0.937 38 L HN -0.517 7.799 8.230 0.143 0.000 0.450 39 E N -0.943 119.416 120.200 0.266 0.000 2.171 39 E HA -0.322 4.266 4.350 0.398 0.000 0.197 39 E C 2.223 178.922 176.600 0.165 0.000 0.997 39 E CA 2.907 59.487 56.400 0.300 0.000 0.810 39 E CB -1.550 28.338 29.700 0.314 0.000 0.738 39 E HN 0.431 8.902 8.360 0.234 0.029 0.467 40 R N -3.460 117.043 120.500 0.006 0.000 2.377 40 R HA -0.229 4.038 4.340 -0.121 0.000 0.207 40 R C 0.687 176.763 176.300 -0.374 0.000 1.075 40 R CA 1.855 57.838 56.100 -0.195 0.000 1.035 40 R CB -0.790 29.337 30.300 -0.289 0.000 0.857 40 R HN -0.628 7.632 8.270 0.032 0.029 0.475 41 H N -4.001 115.019 119.070 -0.084 0.000 2.557 41 H HA 0.207 4.665 4.556 -0.435 -0.163 0.281 41 H C 0.395 175.720 175.328 -0.006 0.000 0.990 41 H CA 0.424 56.336 56.048 -0.226 0.000 1.278 41 H CB 1.881 31.479 29.762 -0.274 0.000 1.451 41 H HN 0.004 8.096 8.280 0.067 0.229 0.516 42 L N 0.453 121.815 121.223 0.232 0.000 2.513 42 L HA -0.133 4.486 4.340 0.265 -0.120 0.272 42 L C 0.133 177.101 176.870 0.163 0.000 1.187 42 L CA 0.928 55.913 54.840 0.241 0.000 0.895 42 L CB -0.268 41.972 42.059 0.301 0.000 1.147 42 L HN -0.666 7.607 8.230 0.256 0.110 0.483 43 S N 3.774 119.555 115.700 0.136 0.000 2.589 43 S HA -0.119 4.391 4.470 0.066 0.000 0.265 43 S C 1.078 175.734 174.600 0.094 0.000 1.342 43 S CA 0.211 58.466 58.200 0.091 0.000 1.005 43 S CB 2.081 65.330 63.200 0.082 0.000 0.909 43 S HN 0.036 8.439 8.310 0.154 0.000 0.555 44 A N 3.589 126.443 122.820 0.057 0.000 1.978 44 A HA -0.244 4.118 4.320 0.070 0.000 0.220 44 A C 1.809 179.438 177.584 0.076 0.000 1.170 44 A CA 3.371 55.443 52.037 0.058 0.000 0.636 44 A CB -0.553 18.457 19.000 0.017 0.000 0.810 44 A HN 0.746 8.918 8.150 0.037 0.000 0.448 45 E N -3.946 116.283 120.200 0.048 0.000 2.285 45 E HA -0.250 4.114 4.350 0.024 0.000 0.194 45 E C 1.528 178.128 176.600 -0.001 0.000 0.997 45 E CA 2.480 58.895 56.400 0.025 0.000 0.845 45 E CB -0.381 29.329 29.700 0.018 0.000 0.782 45 E HN 0.545 8.912 8.360 0.045 0.019 0.491 46 D N -0.119 120.289 120.400 0.013 0.000 2.259 46 D HA -0.073 4.483 4.640 -0.141 0.000 0.216 46 D C 1.828 178.053 176.300 -0.124 0.000 0.961 46 D CA 3.472 57.426 54.000 -0.077 0.000 0.878 46 D CB 0.326 41.110 40.800 -0.026 0.000 1.009 46 D HN -0.227 7.978 8.370 0.054 0.197 0.490 47 F N 1.416 121.311 119.950 -0.092 0.000 2.113 47 F HA -0.274 4.250 4.527 -0.004 0.000 0.297 47 F C 1.171 176.955 175.800 -0.028 0.000 1.103 47 F CA 3.967 61.960 58.000 -0.013 0.000 1.248 47 F CB 0.618 39.630 39.000 0.022 0.000 0.999 47 F HN 0.764 9.071 8.300 0.215 0.122 0.475 48 S N -0.631 115.224 115.700 0.258 0.000 2.423 48 S HA -0.254 4.615 4.470 0.226 -0.263 0.231 48 S C 1.683 176.259 174.600 -0.040 0.000 1.014 48 S CA 3.163 61.450 58.200 0.145 0.000 0.965 48 S CB -0.138 63.140 63.200 0.130 0.000 0.785 48 S HN -0.457 8.030 8.310 0.293 0.000 0.495 49 R N -1.387 119.045 120.500 -0.113 0.000 2.254 49 R HA -0.081 4.184 4.340 -0.126 0.000 0.195 49 R C 0.822 176.930 176.300 -0.320 0.000 0.957 49 R CA 1.996 57.993 56.100 -0.171 0.000 1.024 49 R CB 0.116 30.332 30.300 -0.139 0.000 0.952 49 R HN -0.027 8.052 8.270 -0.090 0.137 0.484 50 V N -1.577 118.032 119.914 -0.508 0.000 2.426 50 V HA -0.242 3.427 4.120 -0.752 0.000 0.242 50 V C 0.285 175.800 176.094 -0.966 0.000 1.036 50 V CA 3.521 65.294 62.300 -0.879 0.000 1.044 50 V CB 0.948 31.989 31.823 -1.304 0.000 0.688 50 V HN 0.060 7.737 8.190 -0.433 0.253 0.462 51 F N -3.611 115.973 119.950 -0.609 0.000 2.653 51 F HA 0.119 4.402 4.527 -0.406 0.000 0.304 51 F C -0.122 175.473 175.800 -0.342 0.000 1.092 51 F CA -1.211 56.442 58.000 -0.579 0.000 1.279 51 F CB 0.990 39.340 39.000 -1.084 0.000 1.044 51 F HN 0.020 7.747 8.300 -0.746 0.125 0.564 52 A N -3.634 119.100 122.820 -0.143 0.000 2.783 52 A HA -0.393 4.137 4.320 -0.050 -0.240 0.292 52 A C -0.943 176.660 177.584 0.031 0.000 1.495 52 A CA 0.936 52.945 52.037 -0.047 0.000 0.787 52 A CB -2.004 16.973 19.000 -0.039 0.000 1.017 52 A HN -0.095 7.845 8.150 -0.238 0.067 0.516 53 M N -2.650 117.003 119.600 0.089 0.000 2.531 53 M HA 0.215 4.792 4.480 0.161 0.000 0.286 53 M C -1.318 175.230 176.300 0.414 0.000 1.232 53 M CA -1.814 53.627 55.300 0.235 0.000 0.877 53 M CB 4.809 37.587 32.600 0.298 0.000 1.726 53 M HN -0.713 7.580 8.290 0.031 0.015 0.463 54 S N 1.783 117.636 115.700 0.255 0.000 2.498 54 S HA 0.531 5.092 4.470 0.151 0.000 0.281 54 S C -0.047 174.534 174.600 -0.031 0.000 1.265 54 S CA -1.998 56.286 58.200 0.140 0.000 1.071 54 S CB -0.229 63.002 63.200 0.051 0.000 0.894 54 S HN 0.257 8.679 8.310 0.186 0.000 0.491 55 P HA -0.395 2.522 4.420 -2.504 0.000 0.224 55 P C 0.951 177.842 177.300 -0.681 0.000 1.154 55 P CA 2.329 64.835 63.100 -0.989 0.000 0.868 55 P CB -0.298 31.145 31.700 -0.428 0.000 0.782 56 E N -2.983 117.042 120.200 -0.293 0.000 2.047 56 E HA -0.345 3.900 4.350 -0.176 0.000 0.191 56 E C 1.920 178.465 176.600 -0.093 0.000 0.987 56 E CA 2.710 59.013 56.400 -0.163 0.000 0.799 56 E CB -1.563 28.084 29.700 -0.088 0.000 0.752 56 E HN 0.119 8.304 8.360 -0.208 0.051 0.449 57 E N -0.765 119.428 120.200 -0.011 0.000 2.236 57 E HA -0.356 4.022 4.350 0.046 0.000 0.205 57 E C 2.448 179.129 176.600 0.135 0.000 1.028 57 E CA 2.808 59.263 56.400 0.092 0.000 0.827 57 E CB -0.630 29.195 29.700 0.207 0.000 0.735 57 E HN 0.497 8.735 8.360 -0.011 0.115 0.470 58 F N -1.412 118.449 119.950 -0.147 0.000 2.219 58 F HA -0.128 4.344 4.527 -0.091 0.000 0.294 58 F C 2.580 178.253 175.800 -0.212 0.000 1.086 58 F CA 2.079 59.983 58.000 -0.161 0.000 1.330 58 F CB 0.013 38.869 39.000 -0.240 0.000 1.047 58 F HN -0.687 7.489 8.300 0.023 0.138 0.495 59 G N -2.529 106.213 108.800 -0.097 0.000 2.564 59 G HA2 -0.309 3.567 3.960 -0.140 0.000 0.216 59 G HA3 -0.309 3.575 3.960 -0.126 0.000 0.216 59 G C 0.277 175.100 174.900 -0.129 0.000 1.124 59 G CA 1.523 46.545 45.100 -0.130 0.000 0.764 59 G HN -0.428 7.688 8.290 -0.126 0.099 0.550 60 K N -2.466 117.859 120.400 -0.125 0.000 2.464 60 K HA 0.159 4.415 4.320 -0.106 0.000 0.206 60 K C 0.010 176.514 176.600 -0.159 0.000 1.186 60 K CA -0.618 55.601 56.287 -0.113 0.000 0.990 60 K CB 1.399 33.858 32.500 -0.069 0.000 1.003 60 K HN -0.542 7.437 8.250 -0.111 0.205 0.562 61 L N -1.120 119.959 121.223 -0.240 0.000 2.348 61 L HA -0.229 3.933 4.340 -0.296 0.000 0.200 61 L C 0.472 177.079 176.870 -0.438 0.000 1.154 61 L CA 0.587 55.203 54.840 -0.373 0.000 0.856 61 L CB 0.220 41.963 42.059 -0.527 0.000 1.297 61 L HN -0.876 7.089 8.230 -0.224 0.131 0.550 62 A N -2.531 119.885 122.820 -0.673 0.000 2.452 62 A HA 0.088 4.212 4.320 -0.328 0.000 0.285 62 A C -0.213 176.994 177.584 -0.628 0.000 1.209 62 A CA -0.366 51.307 52.037 -0.607 0.000 0.940 62 A CB 1.317 19.870 19.000 -0.744 0.000 1.440 62 A HN -0.101 7.509 8.150 -0.901 0.000 0.480 63 L N -1.708 119.306 121.223 -0.348 0.000 2.270 63 L HA 0.033 4.190 4.340 -0.304 0.000 0.210 63 L C 1.748 178.533 176.870 -0.142 0.000 1.104 63 L CA 2.718 57.429 54.840 -0.215 0.000 0.804 63 L CB -0.695 41.337 42.059 -0.045 0.000 0.937 63 L HN 0.458 8.601 8.230 -0.146 0.000 0.450 64 W N -1.540 119.717 121.300 -0.072 0.000 2.463 64 W HA -0.082 4.591 4.660 0.021 0.000 0.316 64 W C 1.008 177.518 176.519 -0.014 0.000 1.170 64 W CA 2.299 59.635 57.345 -0.015 0.000 1.355 64 W CB -1.911 27.547 29.460 -0.003 0.000 1.159 64 W HN -0.126 7.893 8.180 -0.219 0.029 0.487 65 K N 0.856 120.786 120.400 -0.783 0.000 2.113 65 K HA -0.412 3.850 4.320 -0.096 0.000 0.208 65 K C 2.360 178.733 176.600 -0.380 0.000 1.047 65 K CA 3.072 58.974 56.287 -0.640 0.000 0.928 65 K CB -0.960 30.761 32.500 -1.299 0.000 0.716 65 K HN 0.113 6.929 8.250 -2.390 0.000 0.446 66 R N -1.501 118.634 120.500 -0.609 0.000 2.081 66 R HA -0.290 3.463 4.340 -0.979 0.000 0.235 66 R C 2.275 178.483 176.300 -0.153 0.000 1.131 66 R CA 3.510 59.194 56.100 -0.694 0.000 0.960 66 R CB -0.542 29.184 30.300 -0.957 0.000 0.856 66 R HN -0.480 7.305 8.270 -0.790 0.011 0.436 67 N N -0.543 118.112 118.700 -0.076 0.000 2.142 67 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 67 N C 1.886 177.607 175.510 0.353 0.000 1.023 67 N CA 3.126 56.274 53.050 0.164 0.000 0.852 67 N CB -0.484 38.187 38.487 0.307 0.000 0.998 67 N HN -0.487 7.699 8.380 -0.138 0.112 0.424 68 E N -0.891 119.455 120.200 0.243 0.000 2.333 68 E HA -0.246 4.252 4.350 0.247 0.000 0.198 68 E C 1.626 178.364 176.600 0.231 0.000 1.007 68 E CA 2.481 59.021 56.400 0.234 0.000 0.845 68 E CB -0.212 29.617 29.700 0.215 0.000 0.766 68 E HN 0.241 8.526 8.360 0.176 0.180 0.507 69 L N -2.239 119.126 121.223 0.236 0.000 2.189 69 L HA -0.059 4.455 4.340 0.290 0.000 0.199 69 L C 2.172 179.317 176.870 0.458 0.000 1.074 69 L CA 2.436 57.446 54.840 0.283 0.000 0.783 69 L CB 0.279 42.450 42.059 0.186 0.000 0.955 69 L HN -0.370 7.806 8.230 0.194 0.171 0.460 70 K N 0.403 121.019 120.400 0.360 0.000 2.113 70 K HA -0.424 4.317 4.320 0.702 0.000 0.208 70 K C 1.873 178.791 176.600 0.530 0.000 1.047 70 K CA 3.478 60.057 56.287 0.488 0.000 0.928 70 K CB -0.567 32.097 32.500 0.275 0.000 0.716 70 K HN 0.548 8.864 8.250 0.299 0.114 0.446 71 K N -2.279 118.416 120.400 0.492 0.000 2.283 71 K HA -0.220 4.324 4.320 0.374 0.000 0.202 71 K C 2.285 179.029 176.600 0.240 0.000 1.048 71 K CA 2.365 58.868 56.287 0.360 0.000 0.948 71 K CB -0.160 32.492 32.500 0.253 0.000 0.742 71 K HN -0.419 8.116 8.250 0.499 0.014 0.458 72 K N -3.373 117.185 120.400 0.262 0.000 2.288 72 K HA -0.195 4.189 4.320 0.105 0.000 0.201 72 K C 0.375 177.001 176.600 0.043 0.000 1.048 72 K CA 1.846 58.221 56.287 0.146 0.000 0.956 72 K CB 0.178 32.772 32.500 0.157 0.000 0.746 72 K HN -0.027 8.241 8.250 0.350 0.193 0.461 73 A N -4.768 118.110 122.820 0.095 0.000 2.197 73 A HA 0.182 4.391 4.320 -0.185 0.000 0.210 73 A C -1.048 176.667 177.584 0.218 0.000 1.180 73 A CA 0.039 52.041 52.037 -0.058 0.000 0.846 73 A CB 1.518 20.214 19.000 -0.506 0.000 0.884 73 A HN -0.331 7.827 8.150 0.323 0.186 0.487 74 S N -5.723 110.119 115.700 0.238 0.000 2.931 74 S HA -0.297 4.291 4.470 0.198 0.000 0.271 74 S C 0.291 175.037 174.600 0.243 0.000 1.309 74 S CA 1.543 59.868 58.200 0.208 0.000 1.181 74 S CB -1.744 61.534 63.200 0.129 0.000 1.435 74 S HN 0.173 8.428 8.310 0.264 0.214 0.670 75 L N -3.534 117.886 121.223 0.328 0.000 2.478 75 L HA -0.062 4.425 4.340 0.244 0.000 0.223 75 L C 0.591 177.635 176.870 0.289 0.000 1.140 75 L CA 0.388 55.414 54.840 0.311 0.000 0.842 75 L CB -0.023 42.274 42.059 0.397 0.000 0.953 75 L HN -0.431 7.966 8.230 0.380 0.060 0.452 76 F N 0.000 120.059 119.950 0.182 0.000 0.000 76 F HA 0.000 4.616 4.527 0.149 0.000 0.000 76 F CA 0.000 58.084 58.000 0.141 0.000 0.000 76 F CB 0.000 39.073 39.000 0.121 0.000 0.000 76 F HN 0.000 8.520 8.300 0.461 0.057 0.000