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 2rot_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDETGKELVL ALYDYQEKSP REVTMKKGDI LTLLNSTNKD WWKVEVKITV DATA SEQUENCE NGKTYERQGF VPAAYVKKLD 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 1 M HA 0.000 4.485 4.480 0.008 0.000 0.000 1 M C 0.000 176.300 176.300 0.001 0.000 0.000 1 M CA 0.000 55.304 55.300 0.007 0.000 0.000 1 M CB 0.000 32.606 32.600 0.011 0.000 0.000 2 D N 2.322 122.720 120.400 -0.002 0.000 2.561 2 D HA 0.129 4.764 4.640 -0.008 0.000 0.232 2 D C -0.176 176.120 176.300 -0.006 0.000 1.198 2 D CA 0.337 54.333 54.000 -0.006 0.000 0.826 2 D CB 0.299 41.094 40.800 -0.009 0.000 0.992 2 D HN 0.290 8.659 8.370 -0.002 0.000 0.490 3 E N -4.417 115.781 120.200 -0.004 0.000 2.257 3 E HA -0.435 3.914 4.350 -0.002 0.000 0.224 3 E C -0.124 176.473 176.600 -0.006 0.000 1.286 3 E CA 0.787 57.184 56.400 -0.004 0.000 0.716 3 E CB -1.752 27.946 29.700 -0.004 0.000 1.159 3 E HN 0.105 8.362 8.360 -0.001 0.102 0.367 4 T N -5.121 109.429 114.554 -0.007 0.000 2.833 4 T HA -0.242 4.101 4.350 -0.011 0.000 0.269 4 T C 0.850 175.544 174.700 -0.011 0.000 1.054 4 T CA 1.195 63.289 62.100 -0.011 0.000 1.135 4 T CB -0.029 68.831 68.868 -0.014 0.000 0.869 4 T HN -0.195 8.031 8.240 -0.006 0.010 0.466 5 G N 0.924 109.719 108.800 -0.009 0.000 2.366 5 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.299 5 G HA3 -0.316 3.640 3.960 -0.008 0.000 0.299 5 G C -0.069 174.823 174.900 -0.013 0.000 1.020 5 G CA 0.957 46.052 45.100 -0.009 0.000 1.026 5 G HN -0.135 8.128 8.290 -0.007 0.023 0.512 6 K N -1.172 119.217 120.400 -0.018 0.000 2.324 6 K HA 0.119 4.425 4.320 -0.023 0.000 0.222 6 K C 0.267 176.847 176.600 -0.032 0.000 1.107 6 K CA 0.549 56.821 56.287 -0.026 0.000 0.873 6 K CB 1.462 33.944 32.500 -0.031 0.000 1.270 6 K HN -0.331 7.908 8.250 -0.017 0.000 0.456 7 E N -0.445 119.731 120.200 -0.039 0.000 2.343 7 E HA 0.278 4.603 4.350 -0.042 0.000 0.260 7 E C -2.549 174.031 176.600 -0.034 0.000 0.908 7 E CA -0.563 55.807 56.400 -0.050 0.000 0.814 7 E CB 1.834 31.479 29.700 -0.091 0.000 1.302 7 E HN 0.054 8.393 8.360 -0.036 0.000 0.408 8 L N 5.231 126.448 121.223 -0.011 0.000 2.331 8 L HA 0.618 5.106 4.340 0.012 -0.141 0.275 8 L C -2.029 174.866 176.870 0.041 0.000 1.022 8 L CA -1.076 53.772 54.840 0.013 0.000 0.812 8 L CB 3.296 45.365 42.059 0.017 0.000 1.257 8 L HN 0.610 8.835 8.230 -0.009 0.000 0.435 9 V N -1.126 118.830 119.914 0.070 0.000 2.841 9 V HA 0.711 4.988 4.120 0.126 -0.082 0.310 9 V C -2.861 173.299 176.094 0.109 0.000 1.090 9 V CA -2.453 59.922 62.300 0.125 0.000 0.930 9 V CB 3.262 35.214 31.823 0.216 0.000 1.014 9 V HN 0.808 9.035 8.190 0.062 0.000 0.425 10 L N 4.936 126.220 121.223 0.102 0.000 2.317 10 L HA 0.825 5.386 4.340 0.071 -0.178 0.281 10 L C -1.816 175.101 176.870 0.078 0.000 1.024 10 L CA -2.425 52.460 54.840 0.074 0.000 0.810 10 L CB 4.078 46.164 42.059 0.045 0.000 1.240 10 L HN 0.389 8.686 8.230 0.112 0.000 0.427 11 A N 5.158 128.024 122.820 0.076 0.000 2.366 11 A HA 0.209 4.594 4.320 0.109 0.000 0.272 11 A C -0.461 177.138 177.584 0.026 0.000 1.135 11 A CA -0.613 51.476 52.037 0.087 0.000 0.804 11 A CB 0.686 19.757 19.000 0.119 0.000 1.064 11 A HN 0.600 8.793 8.150 0.072 0.000 0.499 12 L N 2.779 124.005 121.223 0.005 0.000 2.253 12 L HA 0.068 4.288 4.340 -0.201 0.000 0.205 12 L C -0.020 176.603 176.870 -0.413 0.000 1.078 12 L CA 1.596 56.309 54.840 -0.211 0.000 0.805 12 L CB 0.857 42.769 42.059 -0.246 0.000 0.963 12 L HN 0.340 8.517 8.230 0.087 0.106 0.459 13 Y N -4.699 115.555 120.300 -0.076 0.000 2.650 13 Y HA 0.096 4.589 4.550 -0.095 0.000 0.331 13 Y C -1.532 174.427 175.900 0.098 0.000 1.082 13 Y CA -1.889 56.147 58.100 -0.107 0.000 1.171 13 Y CB 2.461 40.614 38.460 -0.511 0.000 1.326 13 Y HN -0.486 7.924 8.280 0.217 0.000 0.513 14 D N -1.267 119.318 120.400 0.309 0.000 2.264 14 D HA -0.176 4.620 4.640 0.259 0.000 0.249 14 D C -1.862 174.728 176.300 0.482 0.000 1.070 14 D CA -0.206 53.978 54.000 0.305 0.000 0.912 14 D CB 1.132 42.048 40.800 0.194 0.000 1.193 14 D HN -0.102 8.432 8.370 0.274 0.000 0.427 15 Y N 1.034 121.464 120.300 0.216 0.000 2.597 15 Y HA 0.114 4.755 4.550 0.153 0.000 0.340 15 Y C -2.313 173.651 175.900 0.107 0.000 1.097 15 Y CA -0.846 57.349 58.100 0.158 0.000 1.037 15 Y CB 4.238 42.775 38.460 0.128 0.000 1.305 15 Y HN 0.159 8.635 8.280 0.328 0.000 0.463 16 Q N 0.998 120.356 119.800 -0.736 0.000 2.413 16 Q HA 0.238 4.454 4.340 -0.207 0.000 0.276 16 Q C -1.705 173.929 176.000 -0.611 0.000 1.099 16 Q CA -1.819 53.705 55.803 -0.465 0.000 0.814 16 Q CB 2.490 31.065 28.738 -0.271 0.000 1.379 16 Q HN 0.084 7.491 8.270 -1.439 0.000 0.436 17 E N 0.094 120.163 120.200 -0.218 0.000 2.174 17 E HA 0.114 4.428 4.350 -0.059 0.000 0.282 17 E C -0.530 176.024 176.600 -0.077 0.000 0.992 17 E CA -0.801 55.548 56.400 -0.085 0.000 0.803 17 E CB 0.707 30.420 29.700 0.022 0.000 1.090 17 E HN -0.133 8.150 8.360 -0.130 0.000 0.396 18 K N 5.175 125.545 120.400 -0.051 0.000 2.242 18 K HA -0.051 4.238 4.320 -0.051 0.000 0.200 18 K C -0.867 175.718 176.600 -0.026 0.000 1.050 18 K CA 1.184 57.447 56.287 -0.041 0.000 0.981 18 K CB 0.875 33.356 32.500 -0.030 0.000 0.795 18 K HN 0.089 8.328 8.250 -0.020 0.000 0.477 19 S N -1.715 113.976 115.700 -0.015 0.000 2.664 19 S HA 0.481 4.939 4.470 -0.021 0.000 0.304 19 S C -1.503 173.102 174.600 0.008 0.000 1.099 19 S CA -3.127 55.064 58.200 -0.014 0.000 1.003 19 S CB 0.957 64.136 63.200 -0.035 0.000 1.092 19 S HN -0.562 7.748 8.310 -0.001 0.000 0.525 20 P HA 0.027 4.452 4.420 0.008 0.000 0.234 20 P C -0.829 176.491 177.300 0.032 0.000 1.167 20 P CA 1.103 64.209 63.100 0.011 0.000 0.763 20 P CB 0.524 32.224 31.700 -0.001 0.000 0.835 21 R N -3.902 116.631 120.500 0.055 0.000 2.156 21 R HA -0.072 4.317 4.340 0.081 0.000 0.207 21 R C 0.148 176.540 176.300 0.153 0.000 1.040 21 R CA 0.503 56.667 56.100 0.107 0.000 1.013 21 R CB 0.855 31.245 30.300 0.150 0.000 0.931 21 R HN -0.055 8.164 8.270 0.039 0.075 0.465 22 E N -2.447 117.844 120.200 0.152 0.000 2.351 22 E HA -0.138 4.460 4.350 0.261 -0.091 0.255 22 E C -0.713 175.976 176.600 0.148 0.000 1.188 22 E CA 0.141 56.661 56.400 0.200 0.000 0.940 22 E CB 1.054 30.882 29.700 0.213 0.000 1.094 22 E HN -0.754 7.569 8.360 0.104 0.099 0.474 23 V N -4.228 115.800 119.914 0.189 0.000 2.876 23 V HA 0.410 4.594 4.120 0.106 0.000 0.312 23 V C -0.901 175.309 176.094 0.193 0.000 1.085 23 V CA -2.679 59.712 62.300 0.150 0.000 0.945 23 V CB 2.098 33.996 31.823 0.125 0.000 1.017 23 V HN -0.292 8.056 8.190 0.262 0.000 0.428 24 T N 6.466 121.098 114.554 0.130 0.000 2.749 24 T HA 0.071 4.507 4.350 0.143 0.000 0.295 24 T C -0.452 174.341 174.700 0.155 0.000 0.936 24 T CA 0.888 63.063 62.100 0.124 0.000 1.060 24 T CB 0.576 69.476 68.868 0.054 0.000 0.904 24 T HN -0.097 8.200 8.240 0.096 0.000 0.500 25 M N 2.521 122.253 119.600 0.221 0.000 2.716 25 M HA 0.468 5.037 4.480 0.149 0.000 0.307 25 M C -2.338 174.077 176.300 0.193 0.000 1.223 25 M CA -1.376 54.043 55.300 0.198 0.000 0.871 25 M CB 3.447 36.180 32.600 0.221 0.000 1.739 25 M HN 0.042 8.509 8.290 0.295 0.000 0.475 26 K N -2.596 117.892 120.400 0.147 0.000 2.508 26 K HA 0.301 4.717 4.320 0.160 0.000 0.260 26 K C -1.476 175.181 176.600 0.095 0.000 0.949 26 K CA -1.558 54.805 56.287 0.126 0.000 0.834 26 K CB 3.569 36.121 32.500 0.087 0.000 1.365 26 K HN 0.283 8.610 8.250 0.127 0.000 0.437 27 K N 1.714 122.156 120.400 0.070 0.000 2.367 27 K HA -0.457 3.929 4.320 0.001 -0.065 0.275 27 K C 0.600 177.199 176.600 -0.001 0.000 1.125 27 K CA 1.545 57.834 56.287 0.004 0.000 1.133 27 K CB -2.268 30.197 32.500 -0.058 0.000 0.875 27 K HN 0.444 8.744 8.250 0.084 0.000 0.467 28 G N 4.868 113.671 108.800 0.004 0.000 2.192 28 G HA2 -0.395 3.562 3.960 -0.004 0.000 0.193 28 G HA3 -0.395 3.565 3.960 0.001 0.000 0.193 28 G C -0.920 173.996 174.900 0.026 0.000 0.999 28 G CA -0.456 44.648 45.100 0.006 0.000 0.659 28 G HN 0.805 8.989 8.290 0.010 0.113 0.503 29 D N 1.292 121.719 120.400 0.045 0.000 2.313 29 D HA 0.191 4.858 4.640 0.046 0.000 0.247 29 D C -1.109 175.227 176.300 0.059 0.000 1.094 29 D CA -0.395 53.639 54.000 0.056 0.000 0.925 29 D CB 1.974 42.819 40.800 0.075 0.000 1.188 29 D HN 0.097 8.446 8.370 0.052 0.053 0.430 30 I N 1.022 121.624 120.570 0.054 0.000 2.378 30 I HA 0.515 4.888 4.170 0.060 -0.168 0.291 30 I C -0.470 175.683 176.117 0.059 0.000 0.992 30 I CA -1.103 60.229 61.300 0.054 0.000 1.154 30 I CB 1.639 39.663 38.000 0.039 0.000 1.315 30 I HN -0.011 8.229 8.210 0.050 0.000 0.448 31 L N 5.904 127.168 121.223 0.068 0.000 2.354 31 L HA 0.504 4.877 4.340 0.056 0.000 0.264 31 L C -1.063 175.835 176.870 0.047 0.000 1.008 31 L CA -1.750 53.129 54.840 0.065 0.000 0.819 31 L CB 3.792 45.906 42.059 0.091 0.000 1.339 31 L HN 0.783 9.059 8.230 0.075 0.000 0.420 32 T N 4.368 118.939 114.554 0.028 0.000 2.747 32 T HA 0.202 4.667 4.350 0.003 -0.113 0.301 32 T C -0.491 174.199 174.700 -0.017 0.000 0.952 32 T CA 0.772 62.874 62.100 0.003 0.000 0.983 32 T CB 0.251 69.117 68.868 -0.004 0.000 0.930 32 T HN 0.379 8.636 8.240 0.029 0.000 0.494 33 L N 8.018 129.219 121.223 -0.036 0.000 2.698 33 L HA -0.239 4.057 4.340 -0.074 0.000 0.272 33 L C -1.249 175.552 176.870 -0.115 0.000 1.154 33 L CA 0.333 55.115 54.840 -0.097 0.000 0.964 33 L CB -1.588 40.363 42.059 -0.181 0.000 1.272 33 L HN 0.388 8.603 8.230 -0.025 0.000 0.483 34 L N 6.923 128.081 121.223 -0.108 0.000 2.221 34 L HA 0.099 4.386 4.340 -0.087 0.000 0.202 34 L C -0.034 176.761 176.870 -0.124 0.000 1.074 34 L CA 1.207 55.985 54.840 -0.103 0.000 0.795 34 L CB 1.441 43.444 42.059 -0.094 0.000 0.960 34 L HN 0.451 8.526 8.230 -0.098 0.096 0.458 35 N N -2.217 116.393 118.700 -0.150 0.000 2.454 35 N HA 0.147 4.803 4.740 -0.140 0.000 0.291 35 N C -1.740 173.637 175.510 -0.221 0.000 1.079 35 N CA -0.196 52.767 53.050 -0.144 0.000 0.893 35 N CB 2.136 40.574 38.487 -0.082 0.000 1.512 35 N HN -0.027 8.152 8.380 -0.152 0.109 0.497 36 S N 3.833 119.344 115.700 -0.315 0.000 2.664 36 S HA 0.257 4.288 4.470 -0.732 0.000 0.245 36 S C 0.740 175.228 174.600 -0.187 0.000 1.019 36 S CA -0.757 57.104 58.200 -0.564 0.000 0.996 36 S CB 0.045 62.675 63.200 -0.950 0.000 0.878 36 S HN 0.472 8.634 8.310 -0.246 0.000 0.493 37 T N 1.915 116.443 114.554 -0.045 0.000 2.778 37 T HA -0.285 4.074 4.350 0.015 0.000 0.269 37 T C 0.168 174.943 174.700 0.125 0.000 1.050 37 T CA 2.769 64.892 62.100 0.039 0.000 1.137 37 T CB 0.300 69.200 68.868 0.053 0.000 0.860 37 T HN -0.273 7.864 8.240 -0.054 0.070 0.468 38 N N -2.101 116.730 118.700 0.219 0.000 2.447 38 N HA 0.025 4.895 4.740 0.216 0.000 0.271 38 N C -0.318 175.451 175.510 0.433 0.000 1.226 38 N CA -0.649 52.580 53.050 0.298 0.000 0.980 38 N CB 1.643 40.343 38.487 0.355 0.000 1.206 38 N HN -0.146 8.340 8.380 0.214 0.023 0.558 39 K N -0.885 119.681 120.400 0.278 0.000 2.399 39 K HA 0.101 4.661 4.320 0.399 0.000 0.196 39 K C -0.638 175.898 176.600 -0.108 0.000 1.117 39 K CA 1.130 57.524 56.287 0.180 0.000 0.965 39 K CB 0.843 33.396 32.500 0.089 0.000 0.983 39 K HN 0.290 8.658 8.250 0.197 0.000 0.531 40 D N -0.126 120.218 120.400 -0.093 0.000 2.414 40 D HA -0.003 4.377 4.640 -0.433 0.000 0.237 40 D C -0.784 175.247 176.300 -0.449 0.000 0.975 40 D CA 1.859 55.647 54.000 -0.353 0.000 0.917 40 D CB 1.070 41.653 40.800 -0.361 0.000 1.061 40 D HN -0.352 8.044 8.370 0.044 0.000 0.480 41 W N -0.211 121.125 121.300 0.060 0.000 2.283 41 W HA 0.045 4.908 4.660 0.072 -0.160 0.317 41 W C -0.525 176.236 176.519 0.402 0.000 1.042 41 W CA -1.137 56.308 57.345 0.166 0.000 1.348 41 W CB 0.741 30.305 29.460 0.174 0.000 1.216 41 W HN -0.493 7.826 8.180 0.231 0.000 0.404 42 W N 5.053 126.521 121.300 0.279 0.000 2.417 42 W HA 0.220 4.974 4.660 0.156 0.000 0.317 42 W C -0.291 176.303 176.519 0.124 0.000 1.121 42 W CA -3.167 54.276 57.345 0.163 0.000 1.208 42 W CB 1.764 31.268 29.460 0.072 0.000 1.253 42 W HN 1.063 9.419 8.180 0.462 0.100 0.533 43 K N 3.621 124.112 120.400 0.151 0.000 2.267 43 K HA 0.400 4.768 4.320 -0.221 -0.180 0.282 43 K C -0.475 176.080 176.600 -0.076 0.000 1.078 43 K CA -0.294 55.919 56.287 -0.123 0.000 0.903 43 K CB -0.308 32.020 32.500 -0.287 0.000 1.111 43 K HN 0.872 9.184 8.250 0.103 0.000 0.475 44 V N -1.147 118.747 119.914 -0.032 0.000 2.960 44 V HA 0.783 5.115 4.120 -0.028 -0.229 0.315 44 V C -1.787 174.295 176.094 -0.020 0.000 1.087 44 V CA -3.529 58.770 62.300 -0.002 0.000 0.982 44 V CB 4.068 35.937 31.823 0.076 0.000 1.039 44 V HN 0.813 8.986 8.190 -0.028 0.000 0.437 45 E N 1.538 121.733 120.200 -0.009 0.000 2.195 45 E HA 0.808 5.333 4.350 -0.010 -0.181 0.271 45 E C -1.170 175.443 176.600 0.022 0.000 0.923 45 E CA -2.320 54.078 56.400 -0.003 0.000 0.790 45 E CB 3.589 33.281 29.700 -0.013 0.000 1.155 45 E HN 0.445 8.673 8.360 -0.005 0.129 0.402 46 V N -0.031 119.903 119.914 0.032 0.000 3.113 46 V HA 0.400 4.546 4.120 0.044 0.000 0.316 46 V C -2.328 173.795 176.094 0.048 0.000 1.125 46 V CA -2.597 59.730 62.300 0.045 0.000 1.026 46 V CB 3.118 34.976 31.823 0.057 0.000 1.080 46 V HN 0.522 8.729 8.190 0.028 0.000 0.444 47 K N 1.288 121.719 120.400 0.051 0.000 2.358 47 K HA 0.737 5.278 4.320 0.065 -0.181 0.260 47 K C -0.395 176.248 176.600 0.072 0.000 0.956 47 K CA -1.294 55.028 56.287 0.057 0.000 0.834 47 K CB 1.314 33.838 32.500 0.040 0.000 1.102 47 K HN 0.133 8.413 8.250 0.050 0.000 0.431 48 I N 8.953 129.587 120.570 0.106 0.000 2.382 48 I HA 0.216 4.438 4.170 0.086 0.000 0.286 48 I C -1.020 175.202 176.117 0.175 0.000 1.002 48 I CA -0.851 60.520 61.300 0.118 0.000 1.135 48 I CB 2.255 40.316 38.000 0.102 0.000 1.288 48 I HN 0.757 9.044 8.210 0.130 0.000 0.448 49 T N 10.479 125.106 114.554 0.121 0.000 2.747 49 T HA 0.147 4.735 4.350 0.132 -0.159 0.301 49 T C -0.820 173.966 174.700 0.142 0.000 0.952 49 T CA 0.632 62.804 62.100 0.120 0.000 0.983 49 T CB 0.071 68.976 68.868 0.062 0.000 0.930 49 T HN 0.468 8.760 8.240 0.088 0.000 0.494 50 V N 7.788 127.847 119.914 0.241 0.000 2.444 50 V HA 0.104 4.293 4.120 0.114 0.000 0.294 50 V C -0.591 175.617 176.094 0.191 0.000 1.022 50 V CA -1.516 60.902 62.300 0.197 0.000 0.850 50 V CB 1.815 33.734 31.823 0.160 0.000 0.992 50 V HN 0.676 8.988 8.190 0.357 0.092 0.426 51 N N 8.406 127.169 118.700 0.105 0.000 2.727 51 N HA -0.312 4.461 4.740 0.055 0.000 0.249 51 N C -0.207 175.340 175.510 0.062 0.000 1.048 51 N CA 0.855 53.952 53.050 0.078 0.000 0.714 51 N CB -2.067 36.473 38.487 0.088 0.000 0.959 51 N HN 0.828 9.256 8.380 0.080 0.000 0.544 52 G N -6.497 102.333 108.800 0.049 0.000 2.168 52 G HA2 -0.405 3.565 3.960 0.018 0.000 0.257 52 G HA3 -0.405 3.563 3.960 0.014 0.000 0.257 52 G C -0.560 174.336 174.900 -0.006 0.000 0.997 52 G CA 0.361 45.473 45.100 0.021 0.000 0.708 52 G HN 0.302 8.619 8.290 0.056 0.006 0.520 53 K N 1.142 121.543 120.400 0.001 0.000 2.450 53 K HA 0.343 4.567 4.320 -0.159 0.000 0.257 53 K C -0.893 175.566 176.600 -0.235 0.000 0.953 53 K CA -2.599 53.599 56.287 -0.148 0.000 0.844 53 K CB 1.115 33.501 32.500 -0.190 0.000 1.103 53 K HN -0.375 7.733 8.250 0.073 0.186 0.429 54 T N 4.147 118.559 114.554 -0.237 0.000 2.799 54 T HA -0.036 4.412 4.350 -0.025 -0.113 0.296 54 T C -0.612 173.907 174.700 -0.302 0.000 0.947 54 T CA 0.362 62.369 62.100 -0.155 0.000 1.141 54 T CB -0.355 68.461 68.868 -0.087 0.000 0.891 54 T HN 0.442 8.561 8.240 -0.202 0.000 0.533 55 Y N 5.493 125.796 120.300 0.005 0.000 2.468 55 Y HA 0.174 4.726 4.550 0.003 0.000 0.342 55 Y C -1.129 174.773 175.900 0.004 0.000 1.021 55 Y CA -1.080 57.022 58.100 0.004 0.000 1.079 55 Y CB 3.443 41.906 38.460 0.006 0.000 1.226 55 Y HN 0.693 8.968 8.280 0.189 0.118 0.460 56 E N 1.436 121.732 120.200 0.160 0.000 2.256 56 E HA 0.791 5.357 4.350 0.078 -0.170 0.267 56 E C -0.898 175.749 176.600 0.077 0.000 0.892 56 E CA -1.354 55.098 56.400 0.087 0.000 0.775 56 E CB 3.298 33.023 29.700 0.043 0.000 1.207 56 E HN 0.267 8.738 8.360 0.185 0.000 0.420 57 R N 0.491 121.019 120.500 0.047 0.000 2.664 57 R HA 0.270 4.621 4.340 0.019 0.000 0.260 57 R C -2.795 173.505 176.300 0.000 0.000 1.062 57 R CA -0.817 55.298 56.100 0.025 0.000 0.902 57 R CB 2.508 32.827 30.300 0.031 0.000 1.258 57 R HN 0.084 8.379 8.270 0.042 0.000 0.465 58 Q N 2.290 122.071 119.800 -0.033 0.000 2.282 58 Q HA 0.859 5.344 4.340 -0.058 -0.179 0.260 58 Q C -1.222 174.702 176.000 -0.127 0.000 0.964 58 Q CA -1.307 54.446 55.803 -0.083 0.000 0.880 58 Q CB 2.458 31.121 28.738 -0.126 0.000 1.286 58 Q HN 0.271 8.522 8.270 -0.030 0.000 0.445 59 G N 1.528 110.251 108.800 -0.127 0.000 2.642 59 G HA2 0.418 4.415 3.960 -0.142 0.000 0.293 59 G HA3 0.418 4.412 3.960 0.040 -0.010 0.293 59 G C -2.489 172.331 174.900 -0.133 0.000 1.341 59 G CA -1.298 43.742 45.100 -0.099 0.000 0.916 59 G HN 0.757 8.995 8.290 -0.086 0.000 0.474 60 F N -1.554 118.464 119.950 0.112 0.000 2.384 60 F HA 0.567 5.423 4.527 0.234 -0.189 0.338 60 F C 0.233 176.235 175.800 0.338 0.000 1.103 60 F CA 0.080 58.199 58.000 0.198 0.000 1.157 60 F CB 1.683 40.709 39.000 0.043 0.000 1.167 60 F HN -0.107 8.438 8.300 0.407 0.000 0.529 61 V N -6.542 113.717 119.914 0.576 0.000 3.178 61 V HA 0.508 4.833 4.120 0.343 0.000 0.302 61 V C -2.403 173.693 176.094 0.003 0.000 1.262 61 V CA -3.756 58.722 62.300 0.297 0.000 1.030 61 V CB 2.711 34.632 31.823 0.164 0.000 1.074 61 V HN 0.596 9.143 8.190 0.594 0.000 0.438 62 P HA 0.303 4.341 4.420 -0.942 -0.183 0.269 62 P C 0.385 177.382 177.300 -0.506 0.000 1.263 62 P CA -0.685 61.940 63.100 -0.792 0.000 0.813 62 P CB -0.717 30.293 31.700 -1.149 0.000 0.868 63 A N 7.518 129.974 122.820 -0.607 0.000 1.972 63 A HA -0.339 3.555 4.320 -0.710 0.000 0.219 63 A C 1.426 178.677 177.584 -0.555 0.000 1.169 63 A CA 2.872 54.391 52.037 -0.865 0.000 0.635 63 A CB -0.484 17.417 19.000 -1.832 0.000 0.810 63 A HN 0.535 8.298 8.150 -0.645 0.000 0.446 64 A N -3.764 118.816 122.820 -0.400 0.000 2.178 64 A HA -0.210 3.975 4.320 -0.225 0.000 0.218 64 A C 0.491 178.090 177.584 0.026 0.000 1.157 64 A CA 2.148 54.070 52.037 -0.192 0.000 0.689 64 A CB -0.516 18.383 19.000 -0.169 0.000 0.787 64 A HN 0.280 8.116 8.150 -0.479 0.026 0.465 65 Y N -4.817 115.337 120.300 -0.243 0.000 2.449 65 Y HA 0.225 4.817 4.550 0.069 0.000 0.254 65 Y C -1.249 174.695 175.900 0.073 0.000 1.140 65 Y CA -1.246 56.834 58.100 -0.033 0.000 1.272 65 Y CB 0.691 39.093 38.460 -0.097 0.000 1.114 65 Y HN -0.368 7.709 8.280 -0.019 0.192 0.525 66 V N -8.460 111.500 119.914 0.077 0.000 3.119 66 V HA 0.697 5.029 4.120 0.097 -0.154 0.311 66 V C -1.775 174.324 176.094 0.008 0.000 1.259 66 V CA -3.007 59.330 62.300 0.062 0.000 1.067 66 V CB 3.705 35.585 31.823 0.095 0.000 1.123 66 V HN -0.489 7.477 8.190 -0.045 0.196 0.463 67 K N -3.156 117.296 120.400 0.088 0.000 2.548 67 K HA 0.341 4.716 4.320 0.093 0.000 0.282 67 K C -2.207 174.524 176.600 0.219 0.000 1.006 67 K CA -1.423 54.936 56.287 0.121 0.000 0.892 67 K CB 4.658 37.198 32.500 0.066 0.000 1.499 67 K HN 0.366 8.688 8.250 0.120 0.000 0.433 68 K N 0.926 121.469 120.400 0.239 0.000 2.218 68 K HA -0.026 4.413 4.320 0.198 0.000 0.276 68 K C 0.524 177.185 176.600 0.102 0.000 1.022 68 K CA 0.016 56.415 56.287 0.186 0.000 0.946 68 K CB 0.355 32.957 32.500 0.170 0.000 1.000 68 K HN 0.128 8.514 8.250 0.227 0.000 0.468 69 L N 6.603 127.869 121.223 0.073 0.000 2.027 69 L HA -0.143 4.225 4.340 0.046 0.000 0.206 69 L C -0.368 176.523 176.870 0.035 0.000 1.074 69 L CA 2.169 57.036 54.840 0.046 0.000 0.745 69 L CB 0.809 42.888 42.059 0.034 0.000 0.898 69 L HN 0.511 8.784 8.230 0.072 0.000 0.433 70 D N 0.000 120.418 120.400 0.031 0.000 6.856 70 D HA 0.000 4.653 4.640 0.022 0.000 0.175 70 D CA 0.000 54.014 54.000 0.023 0.000 0.868 70 D CB 0.000 40.807 40.800 0.012 0.000 0.688 70 D HN 0.000 8.388 8.370 0.030 0.000 0.683