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 2uxz_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 101 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 101 P C 0.000 177.309 177.300 0.016 0.000 1.155 101 P CA 0.000 63.118 63.100 0.030 0.000 0.800 101 P CB 0.000 31.720 31.700 0.033 0.000 0.726 102 Q N 0.985 120.799 119.800 0.023 0.000 2.333 102 Q HA 0.657 5.005 4.340 0.015 0.000 0.265 102 Q C -1.133 174.884 176.000 0.030 0.000 0.989 102 Q CA -0.657 55.161 55.803 0.025 0.000 0.842 102 Q CB 1.049 29.807 28.738 0.034 0.000 1.262 102 Q HN 0.403 8.673 8.270 -0.000 0.000 0.451 103 I N 4.030 124.613 120.570 0.021 0.000 2.362 103 I HA 0.281 4.460 4.170 0.015 0.000 0.289 103 I C 0.493 176.623 176.117 0.022 0.000 0.994 103 I CA -0.733 60.581 61.300 0.023 0.000 1.158 103 I CB 1.775 39.779 38.000 0.005 0.000 1.315 103 I HN 0.697 8.907 8.210 -0.000 0.000 0.451 104 T N 3.587 118.174 114.554 0.055 0.000 2.816 104 T HA 0.481 4.840 4.350 0.015 0.000 0.282 104 T C 0.431 175.103 174.700 -0.046 0.000 0.993 104 T CA -0.608 61.514 62.100 0.038 0.000 0.994 104 T CB 1.277 70.283 68.868 0.230 0.000 1.025 104 T HN 0.481 8.721 8.240 -0.000 0.000 0.529 105 L N -0.290 120.785 121.223 -0.247 0.000 2.965 105 L HA 0.335 4.684 4.340 0.015 0.000 0.254 105 L C 0.918 177.613 176.870 -0.292 0.000 1.220 105 L CA -0.576 54.112 54.840 -0.253 0.000 1.023 105 L CB -0.255 41.636 42.059 -0.280 0.000 1.355 105 L HN 0.753 8.983 8.230 -0.000 0.000 0.545 106 W N 0.603 121.896 121.300 -0.012 0.000 2.465 106 W HA -0.007 4.662 4.660 0.015 0.000 0.268 106 W C 1.085 177.597 176.519 -0.012 0.000 1.242 106 W CA 0.239 57.577 57.345 -0.012 0.000 1.248 106 W CB 0.009 29.464 29.460 -0.009 0.000 1.118 106 W HN 0.219 8.399 8.180 -0.000 0.000 0.587 107 Q N -0.666 119.224 119.800 0.151 0.000 2.496 107 Q HA 0.414 4.763 4.340 0.015 0.000 0.286 107 Q C -0.240 175.778 176.000 0.030 0.000 1.103 107 Q CA -1.208 54.646 55.803 0.086 0.000 0.813 107 Q CB 1.671 30.460 28.738 0.087 0.000 1.444 107 Q HN -0.168 8.102 8.270 -0.000 0.000 0.443 108 R N 2.053 122.562 120.500 0.016 0.000 2.570 108 R HA 0.086 4.434 4.340 0.015 0.000 0.277 108 R C -1.946 174.354 176.300 -0.001 0.000 1.039 108 R CA -1.008 55.090 56.100 -0.004 0.000 1.065 108 R CB -0.030 30.267 30.300 -0.004 0.000 0.964 108 R HN 0.318 8.588 8.270 -0.000 0.000 0.428 109 P HA 0.051 4.471 4.420 -0.000 0.000 0.237 109 P C -0.769 176.526 177.300 -0.009 0.000 1.788 109 P CA 0.238 63.331 63.100 -0.011 0.000 1.061 109 P CB 0.101 31.787 31.700 -0.023 0.000 1.967 110 L N 3.007 124.229 121.223 -0.002 0.000 2.276 110 L HA 0.440 4.789 4.340 0.015 0.000 0.286 110 L C 0.861 177.732 176.870 0.002 0.000 1.061 110 L CA -0.783 54.056 54.840 -0.002 0.000 0.807 110 L CB 1.583 43.642 42.059 0.001 0.000 1.177 110 L HN 0.107 8.337 8.230 -0.000 0.000 0.429 111 V N -0.484 119.429 119.914 -0.000 0.000 3.141 111 V HA 0.624 4.753 4.120 0.015 0.000 0.312 111 V C -0.103 175.994 176.094 0.005 0.000 1.157 111 V CA -0.663 61.640 62.300 0.004 0.000 1.041 111 V CB 1.939 33.763 31.823 0.001 0.000 1.071 111 V HN 0.607 8.797 8.190 -0.000 0.000 0.441 112 T N 3.752 118.312 114.554 0.010 0.000 2.806 112 T HA 0.699 5.058 4.350 0.015 0.000 0.290 112 T C -0.030 174.677 174.700 0.012 0.000 0.966 112 T CA 0.035 62.141 62.100 0.009 0.000 1.060 112 T CB 0.548 69.422 68.868 0.011 0.000 0.927 112 T HN 0.902 9.142 8.240 -0.000 0.000 0.485 113 I N -0.165 120.409 120.570 0.007 0.000 2.957 113 I HA 0.797 4.976 4.170 0.015 0.000 0.310 113 I C -0.646 175.473 176.117 0.004 0.000 1.063 113 I CA -1.288 60.017 61.300 0.008 0.000 1.033 113 I CB 2.191 40.193 38.000 0.003 0.000 1.230 113 I HN 0.357 8.567 8.210 -0.000 0.000 0.447 114 K N 4.135 124.538 120.400 0.005 0.000 2.507 114 K HA 0.693 5.022 4.320 0.015 0.000 0.252 114 K C -1.932 174.665 176.600 -0.006 0.000 0.943 114 K CA -0.645 55.642 56.287 -0.001 0.000 0.808 114 K CB 2.298 34.799 32.500 0.002 0.000 1.142 114 K HN 0.823 9.073 8.250 -0.000 0.000 0.426 115 I N 2.516 123.078 120.570 -0.015 0.000 2.692 115 I HA 0.365 4.544 4.170 0.015 0.000 0.293 115 I C 0.288 176.386 176.117 -0.031 0.000 1.200 115 I CA 0.051 61.337 61.300 -0.023 0.000 1.036 115 I CB 1.898 39.880 38.000 -0.031 0.000 1.258 115 I HN 0.874 9.084 8.210 -0.000 0.000 0.421 116 G N 4.568 113.349 108.800 -0.032 0.000 2.249 116 G HA2 -0.143 3.826 3.960 0.015 0.000 0.273 116 G HA3 -0.143 3.826 3.960 0.015 0.000 0.273 116 G C 1.039 175.925 174.900 -0.025 0.000 1.036 116 G CA 0.535 45.614 45.100 -0.035 0.000 0.824 116 G HN 2.094 10.383 8.290 -0.000 0.000 0.504 117 G N -2.397 106.392 108.800 -0.017 0.000 2.184 117 G HA2 -0.223 3.746 3.960 0.015 0.000 0.264 117 G HA3 -0.223 3.746 3.960 0.015 0.000 0.264 117 G C 0.245 175.138 174.900 -0.013 0.000 0.975 117 G CA 1.255 46.348 45.100 -0.013 0.000 0.642 117 G HN 1.154 9.444 8.290 -0.000 0.000 0.536 118 Q N -0.487 119.303 119.800 -0.016 0.000 2.306 118 Q HA 0.700 5.049 4.340 0.015 0.000 0.265 118 Q C 0.360 176.352 176.000 -0.013 0.000 1.022 118 Q CA -0.641 55.153 55.803 -0.015 0.000 0.853 118 Q CB 1.843 30.569 28.738 -0.020 0.000 1.327 118 Q HN 0.383 8.653 8.270 -0.000 0.000 0.449 119 L N 1.497 122.714 121.223 -0.010 0.000 2.312 119 L HA 0.527 4.876 4.340 0.015 0.000 0.281 119 L C 0.172 177.037 176.870 -0.009 0.000 1.070 119 L CA -0.313 54.523 54.840 -0.007 0.000 0.805 119 L CB 0.791 42.848 42.059 -0.003 0.000 1.174 119 L HN 0.338 8.568 8.230 -0.000 0.000 0.434 120 K N 1.949 122.345 120.400 -0.008 0.000 2.509 120 K HA 0.468 4.797 4.320 0.015 0.000 0.266 120 K C -1.256 175.340 176.600 -0.006 0.000 0.987 120 K CA -0.949 55.332 56.287 -0.010 0.000 0.868 120 K CB 2.553 35.044 32.500 -0.015 0.000 1.421 120 K HN 0.429 8.679 8.250 -0.000 0.000 0.444 121 E N 0.837 121.033 120.200 -0.007 0.000 2.175 121 E HA 0.550 4.909 4.350 0.015 0.000 0.278 121 E C -1.125 175.471 176.600 -0.007 0.000 0.969 121 E CA -0.598 55.799 56.400 -0.005 0.000 0.796 121 E CB 1.954 31.652 29.700 -0.004 0.000 1.104 121 E HN 0.604 8.964 8.360 -0.000 0.000 0.395 122 A N 2.732 125.548 122.820 -0.006 0.000 2.515 122 A HA 0.535 4.864 4.320 0.015 0.000 0.296 122 A C -1.538 176.040 177.584 -0.010 0.000 1.094 122 A CA -0.731 51.300 52.037 -0.009 0.000 0.718 122 A CB 1.286 20.280 19.000 -0.009 0.000 1.307 122 A HN 0.453 8.603 8.150 -0.000 0.000 0.408 123 L N 1.551 122.766 121.223 -0.013 0.000 2.264 123 L HA 0.506 4.854 4.340 0.015 0.000 0.289 123 L C -0.691 176.168 176.870 -0.019 0.000 1.044 123 L CA -0.248 54.583 54.840 -0.016 0.000 0.807 123 L CB 0.555 42.602 42.059 -0.019 0.000 1.192 123 L HN 0.586 8.816 8.230 -0.000 0.000 0.425 124 L N 5.196 126.406 121.223 -0.021 0.000 2.456 124 L HA 0.209 4.558 4.340 0.015 0.000 0.277 124 L C -0.215 176.638 176.870 -0.028 0.000 1.124 124 L CA 0.177 55.002 54.840 -0.025 0.000 0.880 124 L CB 0.109 42.151 42.059 -0.029 0.000 1.192 124 L HN 0.593 8.823 8.230 -0.000 0.000 0.463 125 D N 2.224 122.609 120.400 -0.026 0.000 2.446 125 D HA 0.099 4.748 4.640 0.015 0.000 0.251 125 D C 1.206 177.490 176.300 -0.027 0.000 1.137 125 D CA -0.264 53.718 54.000 -0.029 0.000 0.890 125 D CB 1.542 42.325 40.800 -0.028 0.000 1.071 125 D HN 0.602 8.972 8.370 -0.000 0.000 0.528 126 T N -0.333 114.203 114.554 -0.030 0.000 2.962 126 T HA -0.025 4.334 4.350 0.015 0.000 0.270 126 T C 1.724 176.409 174.700 -0.024 0.000 1.088 126 T CA 0.813 62.899 62.100 -0.024 0.000 1.127 126 T CB 0.091 68.944 68.868 -0.024 0.000 0.883 126 T HN 0.295 8.535 8.240 -0.000 0.000 0.493 127 G N 0.816 109.597 108.800 -0.031 0.000 2.712 127 G HA2 0.461 4.429 3.960 0.015 0.000 0.212 127 G HA3 0.461 4.429 3.960 0.015 0.000 0.212 127 G C 0.523 175.404 174.900 -0.031 0.000 1.142 127 G CA 0.067 45.148 45.100 -0.033 0.000 0.789 127 G HN 0.829 9.119 8.290 -0.000 0.000 0.535 128 A N 0.548 123.352 122.820 -0.027 0.000 2.274 128 A HA 0.510 4.838 4.320 0.015 0.000 0.309 128 A C 0.757 178.333 177.584 -0.015 0.000 1.226 128 A CA -0.453 51.569 52.037 -0.025 0.000 0.853 128 A CB 0.746 19.731 19.000 -0.024 0.000 1.146 128 A HN 0.073 8.223 8.150 -0.000 0.000 0.518 129 D N 1.010 121.403 120.400 -0.011 0.000 2.144 129 D HA -0.046 4.603 4.640 0.015 0.000 0.200 129 D C 0.075 176.379 176.300 0.006 0.000 0.978 129 D CA 1.442 55.441 54.000 -0.000 0.000 0.833 129 D CB 0.253 41.057 40.800 0.005 0.000 0.961 129 D HN 0.641 9.011 8.370 -0.000 0.000 0.470 130 D N -0.482 119.922 120.400 0.006 0.000 2.525 130 D HA 0.288 4.937 4.640 0.015 0.000 0.249 130 D C -0.345 175.961 176.300 0.009 0.000 1.072 130 D CA -0.350 53.658 54.000 0.014 0.000 1.067 130 D CB 1.355 42.169 40.800 0.024 0.000 1.282 130 D HN -0.274 8.096 8.370 -0.000 0.000 0.587 131 T N 0.490 115.054 114.554 0.016 0.000 2.770 131 T HA 0.443 4.802 4.350 0.015 0.000 0.283 131 T C -0.667 174.042 174.700 0.017 0.000 0.988 131 T CA -0.536 61.571 62.100 0.012 0.000 0.957 131 T CB 1.205 70.082 68.868 0.015 0.000 0.930 131 T HN 0.126 8.366 8.240 -0.000 0.000 0.443 132 V N 6.208 126.126 119.914 0.006 0.000 2.577 132 V HA 0.672 4.801 4.120 0.015 0.000 0.303 132 V C -1.314 174.778 176.094 -0.004 0.000 1.042 132 V CA -0.791 61.513 62.300 0.006 0.000 0.872 132 V CB 1.255 33.080 31.823 0.003 0.000 0.998 132 V HN 0.774 8.964 8.190 -0.000 0.000 0.423 133 L N 4.523 125.741 121.223 -0.007 0.000 2.322 133 L HA 0.646 4.995 4.340 0.015 0.000 0.269 133 L C 0.229 177.084 176.870 -0.026 0.000 1.012 133 L CA -0.888 53.941 54.840 -0.019 0.000 0.815 133 L CB 2.007 44.049 42.059 -0.028 0.000 1.295 133 L HN 0.584 8.814 8.230 -0.000 0.000 0.438 134 E N 0.451 120.634 120.200 -0.028 0.000 2.422 134 E HA -0.009 4.349 4.350 0.015 0.000 0.260 134 E C -0.394 176.181 176.600 -0.042 0.000 1.108 134 E CA -0.250 56.131 56.400 -0.031 0.000 0.943 134 E CB 0.438 30.121 29.700 -0.027 0.000 0.961 134 E HN 0.350 8.710 8.360 -0.000 0.000 0.443 135 E N 2.268 122.442 120.200 -0.044 0.000 2.829 135 E HA -0.088 4.270 4.350 0.015 0.000 0.264 135 E C -0.734 175.830 176.600 -0.061 0.000 0.922 135 E CA 1.034 57.401 56.400 -0.055 0.000 0.960 135 E CB 0.020 29.691 29.700 -0.047 0.000 0.918 135 E HN 0.444 8.804 8.360 -0.000 0.000 0.497 136 M N 0.910 120.461 119.600 -0.082 0.000 2.949 136 M HA 0.451 4.940 4.480 0.015 0.000 0.270 136 M C -1.148 175.075 176.300 -0.128 0.000 1.221 136 M CA -0.911 54.334 55.300 -0.093 0.000 0.818 136 M CB 1.485 34.027 32.600 -0.098 0.000 1.635 136 M HN 0.115 8.405 8.290 -0.000 0.000 0.492 137 S N 1.374 117.000 115.700 -0.123 0.000 2.462 137 S HA 0.847 5.326 4.470 0.015 0.000 0.294 137 S C -0.814 173.654 174.600 -0.220 0.000 1.144 137 S CA -0.722 57.395 58.200 -0.138 0.000 1.088 137 S CB 0.889 64.047 63.200 -0.070 0.000 1.009 137 S HN 0.502 8.812 8.310 -0.000 0.000 0.484 138 L N 3.708 124.719 121.223 -0.353 0.000 2.393 138 L HA 0.591 4.940 4.340 0.015 0.000 0.260 138 L C -2.155 174.590 176.870 -0.209 0.000 1.002 138 L CA -2.127 52.449 54.840 -0.440 0.000 0.818 138 L CB 2.219 43.692 42.059 -0.976 0.000 1.369 138 L HN 0.437 8.667 8.230 -0.000 0.000 0.412 139 P HA 0.404 4.824 4.420 -0.000 0.000 0.276 139 P C 0.003 177.426 177.300 0.204 0.000 1.244 139 P CA 0.265 63.408 63.100 0.070 0.000 0.801 139 P CB 1.374 33.098 31.700 0.039 0.000 1.006 140 G N 1.307 110.223 108.800 0.194 0.000 2.725 140 G HA2 -0.158 3.811 3.960 0.015 0.000 0.220 140 G HA3 -0.158 3.811 3.960 0.015 0.000 0.220 140 G C -0.689 174.362 174.900 0.250 0.000 1.357 140 G CA -0.705 44.515 45.100 0.199 0.000 0.866 140 G HN 0.753 9.043 8.290 -0.000 0.000 0.548 141 R N -0.348 120.236 120.500 0.141 0.000 2.549 141 R HA 0.649 4.998 4.340 0.015 0.000 0.267 141 R C 0.305 176.604 176.300 -0.003 0.000 1.045 141 R CA -0.062 56.063 56.100 0.042 0.000 1.115 141 R CB 0.983 31.240 30.300 -0.071 0.000 1.121 141 R HN 0.756 9.026 8.270 -0.000 0.000 0.543 142 W N 0.139 121.269 121.300 -0.283 0.000 2.975 142 W HA 0.585 5.248 4.660 0.006 0.000 0.342 142 W C -1.151 175.209 176.519 -0.264 0.000 1.168 142 W CA -0.975 56.068 57.345 -0.503 0.000 1.141 142 W CB 0.756 29.633 29.460 -0.972 0.000 1.445 142 W HN 0.129 8.309 8.180 -0.000 0.000 0.560 143 K N 2.002 122.426 120.400 0.039 0.000 2.328 143 K HA 0.514 4.843 4.320 0.015 0.000 0.246 143 K C -2.462 174.270 176.600 0.220 0.000 0.955 143 K CA -2.142 54.129 56.287 -0.026 0.000 0.817 143 K CB 2.388 34.868 32.500 -0.035 0.000 1.208 143 K HN 0.188 8.438 8.250 -0.000 0.000 0.432 144 P HA 0.299 4.719 4.420 -0.000 0.000 0.278 144 P C -0.996 176.383 177.300 0.133 0.000 1.238 144 P CA -0.339 62.901 63.100 0.233 0.000 0.794 144 P CB 1.277 33.070 31.700 0.155 0.000 0.955 145 K N 2.075 122.553 120.400 0.129 0.000 2.546 145 K HA 0.494 4.823 4.320 0.015 0.000 0.264 145 K C -1.150 175.512 176.600 0.102 0.000 0.937 145 K CA -0.705 55.639 56.287 0.096 0.000 0.833 145 K CB 1.544 34.097 32.500 0.088 0.000 1.378 145 K HN 0.327 8.577 8.250 -0.000 0.000 0.432 146 M N 5.388 125.057 119.600 0.114 0.000 2.227 146 M HA 0.418 4.907 4.480 0.015 0.000 0.335 146 M C -0.397 176.068 176.300 0.274 0.000 1.053 146 M CA -0.717 54.691 55.300 0.180 0.000 0.973 146 M CB 0.858 33.528 32.600 0.117 0.000 1.623 146 M HN 0.566 8.856 8.290 -0.000 0.000 0.434 147 I N 0.038 120.762 120.570 0.255 0.000 2.433 147 I HA 0.862 5.041 4.170 0.015 0.000 0.292 147 I C 0.150 176.214 176.117 -0.088 0.000 1.001 147 I CA -0.786 60.593 61.300 0.132 0.000 1.119 147 I CB 1.937 39.960 38.000 0.038 0.000 1.289 147 I HN 0.648 8.858 8.210 -0.000 0.000 0.438 148 G N 3.450 111.964 108.800 -0.476 0.000 2.356 148 G HA2 0.699 4.668 3.960 0.015 0.000 0.322 148 G HA3 0.699 4.668 3.960 0.015 0.000 0.322 148 G C -0.349 174.205 174.900 -0.578 0.000 1.125 148 G CA -0.493 43.842 45.100 -1.275 0.000 0.885 148 G HN 1.046 9.336 8.290 -0.000 0.000 0.467 149 G N 0.312 108.832 108.800 -0.467 0.000 3.086 149 G HA2 0.434 4.403 3.960 0.015 0.000 0.282 149 G HA3 0.434 4.403 3.960 0.015 0.000 0.282 149 G C 0.890 175.671 174.900 -0.197 0.000 1.343 149 G CA -0.663 44.289 45.100 -0.248 0.000 0.895 149 G HN 0.352 8.642 8.290 -0.000 0.000 0.557 150 I N 0.875 121.372 120.570 -0.121 0.000 2.194 150 I HA -0.119 4.060 4.170 0.015 0.000 0.246 150 I C 2.607 178.683 176.117 -0.069 0.000 1.093 150 I CA 2.133 63.383 61.300 -0.084 0.000 1.355 150 I CB -1.237 36.727 38.000 -0.060 0.000 1.046 150 I HN 0.551 8.761 8.210 -0.000 0.000 0.413 151 G N -0.692 108.068 108.800 -0.067 0.000 3.141 151 G HA2 0.443 4.412 3.960 0.015 0.000 0.218 151 G HA3 0.443 4.412 3.960 0.015 0.000 0.218 151 G C 0.808 175.692 174.900 -0.027 0.000 1.170 151 G CA 0.604 45.681 45.100 -0.038 0.000 0.769 151 G HN 0.712 9.002 8.290 -0.000 0.000 0.546 152 G N -0.734 108.021 108.800 -0.074 0.000 2.297 152 G HA2 0.103 4.072 3.960 0.015 0.000 0.209 152 G HA3 0.103 4.072 3.960 0.015 0.000 0.209 152 G C -0.945 173.865 174.900 -0.149 0.000 1.267 152 G CA -1.016 44.071 45.100 -0.023 0.000 1.127 152 G HN 0.174 8.464 8.290 -0.000 0.000 0.498 153 F N 0.846 120.797 119.950 0.002 0.000 2.483 153 F HA 0.843 5.377 4.527 0.011 0.000 0.329 153 F C 1.020 176.821 175.800 0.003 0.000 1.064 153 F CA -0.342 57.660 58.000 0.003 0.000 0.986 153 F CB 1.791 40.794 39.000 0.006 0.000 1.218 153 F HN 0.644 8.944 8.300 -0.000 0.000 0.484 154 I N -0.542 120.141 120.570 0.190 0.000 2.769 154 I HA 0.624 4.803 4.170 0.015 0.000 0.298 154 I C -1.248 174.935 176.117 0.110 0.000 1.128 154 I CA -1.347 60.018 61.300 0.108 0.000 1.031 154 I CB 2.166 40.194 38.000 0.046 0.000 1.235 154 I HN 0.329 8.539 8.210 -0.000 0.000 0.423 155 K N 4.428 124.874 120.400 0.076 0.000 2.205 155 K HA 0.694 5.023 4.320 0.015 0.000 0.279 155 K C -0.846 175.773 176.600 0.031 0.000 1.027 155 K CA -0.326 56.000 56.287 0.066 0.000 0.932 155 K CB 1.320 33.856 32.500 0.059 0.000 1.032 155 K HN 0.692 8.942 8.250 -0.000 0.000 0.466 156 V N 1.061 120.993 119.914 0.031 0.000 3.160 156 V HA 0.724 4.853 4.120 0.015 0.000 0.310 156 V C -1.079 174.987 176.094 -0.046 0.000 1.181 156 V CA -1.218 61.072 62.300 -0.017 0.000 1.047 156 V CB 1.994 33.824 31.823 0.012 0.000 1.068 156 V HN 0.621 8.811 8.190 -0.000 0.000 0.441 157 R N 1.923 122.330 120.500 -0.155 0.000 2.294 157 R HA 0.500 4.848 4.340 0.015 0.000 0.319 157 R C -0.552 175.719 176.300 -0.048 0.000 0.984 157 R CA -0.353 55.581 56.100 -0.277 0.000 0.861 157 R CB 1.142 30.928 30.300 -0.856 0.000 1.104 157 R HN 0.993 9.263 8.270 -0.000 0.000 0.451 158 Q N 3.055 122.876 119.800 0.034 0.000 2.331 158 Q HA 0.282 4.630 4.340 0.015 0.000 0.257 158 Q C -1.275 174.692 176.000 -0.055 0.000 0.957 158 Q CA -0.455 55.377 55.803 0.048 0.000 0.923 158 Q CB 0.704 29.486 28.738 0.074 0.000 1.212 158 Q HN 0.470 8.740 8.270 -0.000 0.000 0.443 159 Y N 2.415 122.779 120.300 0.108 0.000 2.335 159 Y HA 0.324 4.881 4.550 0.011 0.000 0.338 159 Y C -0.170 175.772 175.900 0.070 0.000 0.977 159 Y CA -0.754 57.408 58.100 0.105 0.000 1.114 159 Y CB 1.484 39.989 38.460 0.075 0.000 1.182 159 Y HN 0.573 8.853 8.280 -0.000 0.000 0.463 160 D N 1.838 122.350 120.400 0.186 0.000 2.268 160 D HA 0.150 4.798 4.640 0.015 0.000 0.249 160 D C -0.300 176.066 176.300 0.109 0.000 1.008 160 D CA -0.575 53.498 54.000 0.121 0.000 0.939 160 D CB 1.490 42.336 40.800 0.077 0.000 1.170 160 D HN 0.613 8.983 8.370 -0.000 0.000 0.468 161 Q N 0.201 120.047 119.800 0.078 0.000 2.452 161 Q HA -0.175 4.173 4.340 0.015 0.000 0.318 161 Q C -1.052 174.985 176.000 0.061 0.000 1.386 161 Q CA 0.286 56.126 55.803 0.061 0.000 0.872 161 Q CB -0.669 28.101 28.738 0.052 0.000 1.151 161 Q HN 0.319 8.589 8.270 -0.000 0.000 0.417 162 I N 1.763 122.370 120.570 0.062 0.000 2.359 162 I HA 0.235 4.414 4.170 0.015 0.000 0.294 162 I C 0.389 176.522 176.117 0.027 0.000 0.987 162 I CA -0.642 60.685 61.300 0.044 0.000 1.225 162 I CB 1.197 39.222 38.000 0.042 0.000 1.366 162 I HN 0.181 8.391 8.210 -0.000 0.000 0.466 163 L N 7.302 128.535 121.223 0.016 0.000 2.331 163 L HA 0.429 4.777 4.340 0.015 0.000 0.278 163 L C -0.024 176.850 176.870 0.007 0.000 1.106 163 L CA 0.409 55.257 54.840 0.013 0.000 0.824 163 L CB 0.577 42.642 42.059 0.010 0.000 1.142 163 L HN 0.435 8.665 8.230 -0.000 0.000 0.443 164 I N 2.187 122.765 120.570 0.013 0.000 2.680 164 I HA 0.323 4.501 4.170 0.015 0.000 0.291 164 I C -1.057 175.072 176.117 0.021 0.000 1.244 164 I CA -0.408 60.898 61.300 0.011 0.000 1.042 164 I CB 1.765 39.771 38.000 0.009 0.000 1.277 164 I HN 0.595 8.805 8.210 -0.000 0.000 0.423 165 E N 7.170 127.382 120.200 0.020 0.000 2.175 165 E HA 0.580 4.938 4.350 0.015 0.000 0.278 165 E C -1.322 175.302 176.600 0.040 0.000 0.969 165 E CA -0.722 55.699 56.400 0.035 0.000 0.796 165 E CB 1.720 31.436 29.700 0.026 0.000 1.104 165 E HN 0.492 8.852 8.360 -0.000 0.000 0.395 166 I N 3.856 124.464 120.570 0.065 0.000 2.439 166 I HA 0.150 4.329 4.170 0.015 0.000 0.283 166 I C -0.144 176.026 176.117 0.089 0.000 1.023 166 I CA -0.687 60.643 61.300 0.051 0.000 1.100 166 I CB 1.535 39.549 38.000 0.023 0.000 1.238 166 I HN 0.754 8.964 8.210 -0.000 0.000 0.445 167 C N 5.366 124.711 119.300 0.074 0.000 4.356 167 C HA -0.198 4.271 4.460 0.015 0.000 0.296 167 C C 1.630 176.739 174.990 0.199 0.000 1.424 167 C CA 0.821 59.901 59.018 0.104 0.000 2.000 167 C CB -2.158 25.621 27.740 0.065 0.000 1.262 167 C HN 1.373 9.603 8.230 -0.000 0.000 0.789 168 G N -0.874 108.005 108.800 0.132 0.000 2.241 168 G HA2 -0.239 3.730 3.960 0.015 0.000 0.244 168 G HA3 -0.239 3.730 3.960 0.015 0.000 0.244 168 G C -0.250 174.669 174.900 0.032 0.000 0.998 168 G CA 0.653 45.795 45.100 0.070 0.000 0.621 168 G HN 1.098 9.388 8.290 -0.000 0.000 0.519 169 H N 1.771 120.843 119.070 0.003 0.000 2.742 169 H HA 0.545 5.110 4.556 0.014 0.000 0.302 169 H C 0.657 175.987 175.328 0.004 0.000 1.069 169 H CA 0.125 56.175 56.048 0.004 0.000 1.446 169 H CB 0.744 30.509 29.762 0.005 0.000 1.462 169 H HN 0.305 8.585 8.280 -0.000 0.000 0.499 170 K N 2.115 122.557 120.400 0.070 0.000 2.270 170 K HA 0.612 4.941 4.320 0.015 0.000 0.276 170 K C -0.304 176.330 176.600 0.056 0.000 1.023 170 K CA -0.368 55.948 56.287 0.047 0.000 0.955 170 K CB 1.027 33.538 32.500 0.018 0.000 0.975 170 K HN 0.682 8.932 8.250 -0.000 0.000 0.471 171 A N 3.047 125.893 122.820 0.043 0.000 2.566 171 A HA 0.750 5.079 4.320 0.015 0.000 0.292 171 A C -1.226 176.375 177.584 0.029 0.000 1.112 171 A CA -0.823 51.237 52.037 0.038 0.000 0.707 171 A CB 1.122 20.145 19.000 0.038 0.000 1.302 171 A HN 0.659 8.809 8.150 -0.000 0.000 0.409 172 I N 1.014 121.601 120.570 0.029 0.000 2.529 172 I HA 0.604 4.783 4.170 0.015 0.000 0.284 172 I C 0.304 176.440 176.117 0.032 0.000 1.088 172 I CA -0.112 61.205 61.300 0.029 0.000 1.062 172 I CB 1.937 39.953 38.000 0.027 0.000 1.218 172 I HN 0.995 9.205 8.210 -0.000 0.000 0.442 173 G N 3.092 111.915 108.800 0.037 0.000 2.561 173 G HA2 0.406 4.375 3.960 0.015 0.000 0.310 173 G HA3 0.406 4.375 3.960 0.015 0.000 0.310 173 G C -1.181 173.752 174.900 0.055 0.000 1.292 173 G CA -0.435 44.690 45.100 0.042 0.000 0.811 173 G HN 0.246 8.536 8.290 -0.000 0.000 0.482 174 T N 0.489 115.078 114.554 0.057 0.000 2.870 174 T HA 0.475 4.834 4.350 0.015 0.000 0.300 174 T C -0.184 174.562 174.700 0.076 0.000 0.989 174 T CA 0.156 62.301 62.100 0.076 0.000 1.139 174 T CB 1.072 69.979 68.868 0.066 0.000 0.920 174 T HN 0.489 8.729 8.240 -0.000 0.000 0.537 175 V N 5.341 125.320 119.914 0.109 0.000 2.531 175 V HA 0.448 4.576 4.120 0.015 0.000 0.301 175 V C -0.145 176.037 176.094 0.145 0.000 1.034 175 V CA -0.909 61.447 62.300 0.094 0.000 0.865 175 V CB 1.669 33.529 31.823 0.061 0.000 0.995 175 V HN 0.717 8.907 8.190 -0.000 0.000 0.424 176 L N 4.731 126.013 121.223 0.098 0.000 2.334 176 L HA 0.757 5.105 4.340 0.015 0.000 0.275 176 L C -0.709 176.204 176.870 0.072 0.000 1.036 176 L CA -0.859 54.041 54.840 0.100 0.000 0.807 176 L CB 1.894 43.989 42.059 0.060 0.000 1.231 176 L HN 0.333 8.563 8.230 -0.000 0.000 0.438 177 V N 1.272 121.228 119.914 0.070 0.000 2.531 177 V HA 0.934 5.063 4.120 0.015 0.000 0.301 177 V C 0.219 176.293 176.094 -0.033 0.000 1.034 177 V CA -0.273 62.034 62.300 0.011 0.000 0.865 177 V CB 1.456 33.286 31.823 0.012 0.000 0.995 177 V HN 1.017 9.207 8.190 -0.000 0.000 0.424 178 G N 4.553 113.332 108.800 -0.036 0.000 2.428 178 G HA2 0.480 4.448 3.960 0.015 0.000 0.304 178 G HA3 0.480 4.448 3.960 0.015 0.000 0.304 178 G C -3.098 171.784 174.900 -0.030 0.000 1.303 178 G CA -0.529 44.546 45.100 -0.042 0.000 0.825 178 G HN 0.411 8.701 8.290 -0.000 0.000 0.484 179 P HA 0.170 4.590 4.420 -0.000 0.000 0.232 179 P C 0.210 177.501 177.300 -0.015 0.000 1.738 179 P CA 0.394 63.483 63.100 -0.018 0.000 0.948 179 P CB -0.218 31.475 31.700 -0.012 0.000 1.943 180 T N 2.078 116.621 114.554 -0.017 0.000 2.909 180 T HA 0.258 4.616 4.350 0.015 0.000 0.289 180 T C -0.856 173.833 174.700 -0.018 0.000 1.005 180 T CA -1.885 60.204 62.100 -0.018 0.000 1.084 180 T CB 0.662 69.519 68.868 -0.018 0.000 0.975 180 T HN 0.091 8.331 8.240 -0.000 0.000 0.509 181 P HA 0.036 4.456 4.420 -0.000 0.000 0.220 181 P C 0.193 177.482 177.300 -0.017 0.000 1.148 181 P CA 0.819 63.909 63.100 -0.018 0.000 0.803 181 P CB -0.109 31.580 31.700 -0.019 0.000 0.782 182 V N -4.689 115.214 119.914 -0.018 0.000 3.178 182 V HA 0.483 4.611 4.120 0.015 0.000 0.302 182 V C -0.979 175.104 176.094 -0.017 0.000 1.262 182 V CA -1.473 60.817 62.300 -0.017 0.000 1.030 182 V CB 1.505 33.318 31.823 -0.017 0.000 1.074 182 V HN -0.226 7.964 8.190 -0.000 0.000 0.438 183 N N 2.772 121.462 118.700 -0.016 0.000 2.468 183 N HA 0.411 5.160 4.740 0.015 0.000 0.265 183 N C -0.738 174.763 175.510 -0.015 0.000 1.199 183 N CA 0.026 53.067 53.050 -0.016 0.000 0.928 183 N CB 0.728 39.206 38.487 -0.015 0.000 1.059 183 N HN 0.619 8.999 8.380 -0.000 0.000 0.467 184 I N 3.656 124.218 120.570 -0.014 0.000 2.406 184 I HA 0.373 4.552 4.170 0.015 0.000 0.290 184 I C 0.371 176.482 176.117 -0.011 0.000 0.999 184 I CA -0.567 60.724 61.300 -0.015 0.000 1.124 184 I CB 1.287 39.276 38.000 -0.018 0.000 1.289 184 I HN 0.266 8.476 8.210 -0.000 0.000 0.441 185 I N 5.583 126.146 120.570 -0.012 0.000 2.306 185 I HA 0.368 4.547 4.170 0.015 0.000 0.288 185 I C 0.952 177.062 176.117 -0.011 0.000 1.036 185 I CA -0.183 61.111 61.300 -0.009 0.000 1.221 185 I CB 1.388 39.382 38.000 -0.011 0.000 1.385 185 I HN 0.644 8.854 8.210 -0.000 0.000 0.472 186 G N 4.819 113.615 108.800 -0.006 0.000 2.543 186 G HA2 0.289 4.258 3.960 0.015 0.000 0.290 186 G HA3 0.289 4.258 3.960 0.015 0.000 0.290 186 G C 0.765 175.662 174.900 -0.005 0.000 1.310 186 G CA -0.531 44.565 45.100 -0.007 0.000 1.025 186 G HN 0.610 8.900 8.290 -0.000 0.000 0.502 187 R N 0.163 120.660 120.500 -0.004 0.000 2.159 187 R HA -0.140 4.208 4.340 0.015 0.000 0.237 187 R C 2.388 178.690 176.300 0.003 0.000 1.131 187 R CA 1.412 57.511 56.100 -0.002 0.000 0.982 187 R CB -0.195 30.104 30.300 -0.001 0.000 0.868 187 R HN 0.713 8.983 8.270 -0.000 0.000 0.453 188 N N 1.292 119.996 118.700 0.008 0.000 2.205 188 N HA -0.197 4.552 4.740 0.015 0.000 0.186 188 N C 1.523 177.041 175.510 0.013 0.000 1.015 188 N CA 1.492 54.550 53.050 0.013 0.000 0.862 188 N CB -0.235 38.264 38.487 0.019 0.000 0.986 188 N HN 0.307 8.687 8.380 -0.000 0.000 0.429 189 L N -0.233 120.995 121.223 0.009 0.000 2.470 189 L HA 0.220 4.569 4.340 0.015 0.000 0.219 189 L C 2.411 179.281 176.870 -0.000 0.000 1.071 189 L CA 0.006 54.851 54.840 0.009 0.000 0.850 189 L CB -0.127 41.938 42.059 0.010 0.000 1.040 189 L HN -0.006 8.224 8.230 -0.000 0.000 0.475 190 L N 0.229 121.447 121.223 -0.008 0.000 2.131 190 L HA -0.172 4.176 4.340 0.015 0.000 0.210 190 L C 2.779 179.640 176.870 -0.015 0.000 1.092 190 L CA 1.880 56.708 54.840 -0.019 0.000 0.759 190 L CB -0.907 41.140 42.059 -0.020 0.000 0.903 190 L HN 0.442 8.672 8.230 -0.000 0.000 0.435 191 T N -3.783 110.769 114.554 -0.004 0.000 2.867 191 T HA -0.189 4.170 4.350 0.015 0.000 0.268 191 T C 1.758 176.462 174.700 0.006 0.000 1.057 191 T CA 0.785 62.885 62.100 0.001 0.000 1.136 191 T CB -0.184 68.687 68.868 0.005 0.000 0.874 191 T HN 0.363 8.603 8.240 -0.000 0.000 0.466 192 Q N 0.853 120.660 119.800 0.011 0.000 2.167 192 Q HA 0.100 4.449 4.340 0.015 0.000 0.202 192 Q C 2.312 178.330 176.000 0.030 0.000 0.970 192 Q CA 1.300 57.116 55.803 0.022 0.000 0.855 192 Q CB -0.357 28.397 28.738 0.026 0.000 0.911 192 Q HN 0.843 9.113 8.270 -0.000 0.000 0.438 193 I N -4.036 116.541 120.570 0.011 0.000 3.793 193 I HA 0.335 4.514 4.170 0.015 0.000 0.315 193 I C 0.804 176.906 176.117 -0.024 0.000 1.275 193 I CA 0.524 61.825 61.300 0.002 0.000 1.214 193 I CB -0.068 37.878 38.000 -0.090 0.000 1.018 193 I HN 0.127 8.337 8.210 -0.000 0.000 0.439 194 G N 1.559 110.353 108.800 -0.009 0.000 2.198 194 G HA2 -0.296 3.673 3.960 0.015 0.000 0.257 194 G HA3 -0.296 3.673 3.960 0.015 0.000 0.257 194 G C 0.175 175.058 174.900 -0.027 0.000 1.042 194 G CA 0.107 45.203 45.100 -0.007 0.000 0.791 194 G HN 0.593 8.883 8.290 -0.000 0.000 0.502 195 C N 1.467 120.742 119.300 -0.040 0.000 2.536 195 C HA 0.868 5.337 4.460 0.015 0.000 0.396 195 C C 1.117 176.096 174.990 -0.019 0.000 1.279 195 C CA 0.876 59.869 59.018 -0.042 0.000 2.148 195 C CB 0.094 27.803 27.740 -0.052 0.000 2.584 195 C HN 1.202 9.432 8.230 -0.000 0.000 0.579 196 T N 4.070 118.617 114.554 -0.012 0.000 2.864 196 T HA 0.581 4.940 4.350 0.015 0.000 0.299 196 T C -0.995 173.714 174.700 0.014 0.000 1.166 196 T CA -0.795 61.306 62.100 0.002 0.000 1.007 196 T CB 0.849 69.718 68.868 0.002 0.000 1.219 196 T HN 0.612 8.852 8.240 -0.000 0.000 0.506 197 L N 1.828 123.073 121.223 0.037 0.000 2.322 197 L HA 0.613 4.961 4.340 0.015 0.000 0.279 197 L C -0.052 176.882 176.870 0.108 0.000 1.036 197 L CA -0.904 53.981 54.840 0.076 0.000 0.807 197 L CB 1.155 43.274 42.059 0.101 0.000 1.226 197 L HN 0.690 8.920 8.230 -0.000 0.000 0.433 198 N N 3.180 121.968 118.700 0.148 0.000 2.287 198 N HA 0.653 5.402 4.740 0.015 0.000 0.289 198 N C -1.295 174.368 175.510 0.256 0.000 1.066 198 N CA -0.314 52.805 53.050 0.115 0.000 0.841 198 N CB 2.960 41.470 38.487 0.039 0.000 1.599 198 N HN 0.434 8.814 8.380 -0.000 0.000 0.476 199 F N 0.000 119.940 119.950 -0.016 0.000 2.286 199 F HA 0.000 4.536 4.527 0.015 0.000 0.279 199 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 199 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 199 F HN 0.000 8.300 8.300 -0.000 0.000 0.574