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 1z86_1_A DATA FIRST_RESID 79 DATA SEQUENCE RRRVTVRKAD AGGLGISIKG GRENKMPILI SKIFKGLAAD QTEALFVGDA DATA SEQUENCE ILSVNGEDLS SATHDEAVQA LKKTGKEVVL EVKYMKE 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 79 R HA 0.000 4.383 4.340 0.072 0.000 0.208 79 R C 0.000 176.316 176.300 0.027 0.000 0.893 79 R CA 0.000 56.134 56.100 0.056 0.000 0.921 79 R CB 0.000 30.327 30.300 0.045 0.000 0.687 80 R N -1.110 119.400 120.500 0.017 0.000 2.774 80 R HA 0.303 4.645 4.340 0.003 0.000 0.279 80 R C -2.898 173.399 176.300 -0.004 0.000 1.022 80 R CA -1.504 54.597 56.100 0.003 0.000 0.855 80 R CB 1.974 32.271 30.300 -0.005 0.000 1.279 80 R HN 0.628 8.911 8.270 0.021 0.000 0.485 81 R N -0.631 119.864 120.500 -0.008 0.000 2.229 81 R HA 0.106 4.441 4.340 -0.010 0.000 0.328 81 R C -0.485 175.805 176.300 -0.017 0.000 1.009 81 R CA -0.689 55.404 56.100 -0.011 0.000 0.864 81 R CB 0.277 30.572 30.300 -0.007 0.000 1.085 81 R HN 0.349 8.615 8.270 -0.007 0.000 0.453 82 V N 9.129 129.030 119.914 -0.022 0.000 2.304 82 V HA 0.114 4.215 4.120 -0.031 0.000 0.262 82 V C -0.822 175.261 176.094 -0.019 0.000 1.061 82 V CA -1.326 60.957 62.300 -0.028 0.000 0.872 82 V CB -0.633 31.165 31.823 -0.041 0.000 1.077 82 V HN 0.512 8.572 8.190 -0.020 0.118 0.480 83 T N 10.241 124.786 114.554 -0.015 0.000 2.780 83 T HA 0.222 4.794 4.350 -0.009 -0.228 0.294 83 T C -0.734 173.961 174.700 -0.009 0.000 0.949 83 T CA 0.866 62.960 62.100 -0.010 0.000 1.074 83 T CB 0.729 69.593 68.868 -0.008 0.000 0.910 83 T HN -0.027 8.203 8.240 -0.016 0.000 0.501 84 V N 6.560 126.471 119.914 -0.006 0.000 2.656 84 V HA 0.232 4.350 4.120 -0.002 0.000 0.307 84 V C -1.020 175.073 176.094 -0.002 0.000 1.051 84 V CA -1.883 60.415 62.300 -0.003 0.000 0.893 84 V CB 3.227 35.050 31.823 -0.001 0.000 0.999 84 V HN 0.318 8.397 8.190 -0.006 0.107 0.426 85 R N 6.596 127.096 120.500 -0.000 0.000 2.254 85 R HA 0.143 4.482 4.340 -0.001 0.000 0.318 85 R C -1.183 175.117 176.300 0.000 0.000 1.031 85 R CA -0.372 55.728 56.100 -0.000 0.000 0.905 85 R CB 0.859 31.159 30.300 0.001 0.000 1.050 85 R HN 0.240 8.510 8.270 0.001 0.000 0.456 86 K N 4.079 124.478 120.400 -0.001 0.000 2.244 86 K HA 0.216 4.536 4.320 -0.001 0.000 0.260 86 K C -0.888 175.711 176.600 -0.002 0.000 0.951 86 K CA -0.581 55.705 56.287 -0.001 0.000 0.826 86 K CB 1.345 33.844 32.500 -0.003 0.000 1.108 86 K HN -0.017 8.232 8.250 -0.002 0.000 0.433 87 A N 4.777 127.596 122.820 -0.002 0.000 1.761 87 A HA 0.135 4.454 4.320 -0.002 0.000 0.168 87 A C -1.097 176.485 177.584 -0.003 0.000 1.884 87 A CA 0.541 52.577 52.037 -0.002 0.000 1.217 87 A CB 0.588 19.587 19.000 -0.001 0.000 0.934 87 A HN 0.350 8.499 8.150 -0.002 0.000 0.682 88 D N -0.272 120.126 120.400 -0.003 0.000 2.358 88 D HA 0.113 4.750 4.640 -0.005 0.000 0.253 88 D C -0.698 175.599 176.300 -0.005 0.000 1.288 88 D CA 0.504 54.501 54.000 -0.004 0.000 0.950 88 D CB 0.125 40.922 40.800 -0.004 0.000 1.197 88 D HN -0.281 8.088 8.370 -0.002 0.000 0.550 89 A N 1.845 124.660 122.820 -0.008 0.000 2.942 89 A HA 0.139 4.453 4.320 -0.011 0.000 0.188 89 A C 0.076 177.651 177.584 -0.015 0.000 1.448 89 A CA 0.233 52.264 52.037 -0.010 0.000 1.639 89 A CB 0.498 19.494 19.000 -0.006 0.000 1.513 89 A HN 0.220 8.365 8.150 -0.008 0.000 0.640 90 G N -1.703 107.089 108.800 -0.013 0.000 4.137 90 G HA2 -0.085 3.864 3.960 -0.018 0.000 0.194 90 G HA3 -0.085 3.861 3.960 -0.023 0.000 0.194 90 G C 0.069 174.961 174.900 -0.013 0.000 0.891 90 G CA 0.213 45.303 45.100 -0.017 0.000 0.946 90 G HN 0.222 8.507 8.290 -0.010 0.000 0.332 91 G N -0.370 108.425 108.800 -0.009 0.000 1.745 91 G HA2 -0.096 3.861 3.960 -0.004 0.000 0.063 91 G HA3 -0.096 3.859 3.960 -0.007 0.000 0.063 91 G C -1.682 173.219 174.900 0.001 0.000 1.838 91 G CA 0.046 45.143 45.100 -0.005 0.000 1.210 91 G HN -0.386 7.899 8.290 -0.008 0.000 0.375 92 L N 1.154 122.379 121.223 0.003 0.000 2.397 92 L HA 0.292 4.644 4.340 0.019 0.000 0.266 92 L C 0.364 177.252 176.870 0.030 0.000 1.040 92 L CA -0.485 54.366 54.840 0.017 0.000 0.800 92 L CB 1.949 44.018 42.059 0.016 0.000 1.324 92 L HN -0.019 8.210 8.230 -0.002 0.000 0.469 93 G N -0.110 108.730 108.800 0.067 0.000 4.836 93 G HA2 0.356 4.370 3.960 0.089 0.000 0.222 93 G HA3 0.356 4.384 3.960 0.113 0.000 0.222 93 G C -2.679 172.361 174.900 0.233 0.000 1.332 93 G CA 0.324 45.498 45.100 0.123 0.000 0.606 93 G HN 0.140 8.470 8.290 0.066 0.000 0.357 94 I N -5.416 115.274 120.570 0.199 0.000 2.913 94 I HA 0.621 5.013 4.170 0.201 -0.101 0.302 94 I C -2.560 173.652 176.117 0.158 0.000 1.246 94 I CA -2.206 59.198 61.300 0.172 0.000 1.010 94 I CB 4.437 42.488 38.000 0.086 0.000 1.259 94 I HN -0.507 7.791 8.210 0.146 0.000 0.434 95 S N 3.258 119.024 115.700 0.110 0.000 2.434 95 S HA 0.407 4.961 4.470 0.141 0.000 0.318 95 S C -0.901 173.753 174.600 0.091 0.000 1.062 95 S CA -1.687 56.578 58.200 0.107 0.000 1.116 95 S CB -0.317 62.925 63.200 0.069 0.000 0.977 95 S HN 0.308 8.512 8.310 0.052 0.138 0.480 96 I N 1.666 122.322 120.570 0.142 0.000 3.078 96 I HA 0.962 5.350 4.170 0.113 -0.151 0.318 96 I C -0.686 175.640 176.117 0.348 0.000 1.016 96 I CA -2.514 58.905 61.300 0.198 0.000 1.130 96 I CB 2.488 40.594 38.000 0.175 0.000 1.397 96 I HN -0.015 8.281 8.210 0.143 0.000 0.570 97 K N 0.762 121.305 120.400 0.238 0.000 2.569 97 K HA 0.367 3.791 4.320 -1.492 0.000 0.259 97 K C -1.709 174.780 176.600 -0.185 0.000 0.932 97 K CA -0.154 55.933 56.287 -0.334 0.000 0.833 97 K CB 3.921 36.267 32.500 -0.257 0.000 1.340 97 K HN 0.679 8.946 8.250 0.192 0.098 0.429 98 G N 0.772 109.384 108.800 -0.312 0.000 2.506 98 G HA2 0.560 4.488 3.960 -0.053 0.000 0.292 98 G HA3 0.560 4.582 3.960 0.103 0.000 0.292 98 G C -2.473 172.413 174.900 -0.023 0.000 1.425 98 G CA 0.169 45.252 45.100 -0.030 0.000 0.788 98 G HN -0.174 7.549 8.290 -0.944 0.000 0.490 99 G N -0.541 108.262 108.800 0.006 0.000 2.532 99 G HA2 0.296 4.279 3.960 0.039 0.000 0.300 99 G HA3 0.296 4.250 3.960 -0.009 0.000 0.300 99 G C -0.454 174.454 174.900 0.012 0.000 1.911 99 G CA -0.120 44.987 45.100 0.012 0.000 0.948 99 G HN 0.429 8.723 8.290 0.008 0.000 0.453 100 R N 4.082 124.596 120.500 0.023 0.000 2.170 100 R HA -0.452 3.895 4.340 0.012 0.000 0.242 100 R C 1.370 177.676 176.300 0.009 0.000 1.145 100 R CA 2.418 58.527 56.100 0.015 0.000 0.984 100 R CB -0.711 29.599 30.300 0.017 0.000 0.869 100 R HN 0.291 8.582 8.270 0.035 0.000 0.455 101 E N 0.178 120.383 120.200 0.010 0.000 2.085 101 E HA -0.240 4.114 4.350 0.006 0.000 0.194 101 E C 0.701 177.302 176.600 0.002 0.000 0.994 101 E CA 2.476 58.880 56.400 0.006 0.000 0.801 101 E CB -0.320 29.384 29.700 0.006 0.000 0.743 101 E HN 0.347 8.680 8.360 0.014 0.036 0.453 102 N N -3.424 115.275 118.700 -0.001 0.000 2.314 102 N HA 0.009 4.746 4.740 -0.004 0.000 0.200 102 N C -0.908 174.599 175.510 -0.004 0.000 1.135 102 N CA -0.223 52.824 53.050 -0.005 0.000 0.835 102 N CB -0.079 38.401 38.487 -0.011 0.000 0.989 102 N HN -0.456 7.818 8.380 -0.001 0.106 0.478 103 K N -5.663 114.737 120.400 -0.001 0.000 3.129 103 K HA -0.521 3.863 4.320 0.002 -0.063 0.273 103 K C -1.446 175.153 176.600 -0.002 0.000 1.123 103 K CA 1.329 57.616 56.287 -0.000 0.000 0.800 103 K CB -2.887 29.613 32.500 -0.001 0.000 1.238 103 K HN 0.079 8.095 8.250 0.001 0.235 0.492 104 M N 0.279 119.877 119.600 -0.003 0.000 2.125 104 M HA 0.415 4.891 4.480 -0.007 0.000 0.321 104 M C -2.495 173.805 176.300 0.001 0.000 0.983 104 M CA -2.504 52.792 55.300 -0.007 0.000 0.934 104 M CB 2.547 35.136 32.600 -0.018 0.000 1.542 104 M HN -0.319 8.021 8.290 -0.002 -0.050 0.424 105 P HA 0.114 4.545 4.420 0.018 0.000 0.272 105 P C -0.652 176.659 177.300 0.018 0.000 1.230 105 P CA -0.914 62.193 63.100 0.011 0.000 0.788 105 P CB 0.846 32.549 31.700 0.006 0.000 0.949 106 I N -0.413 120.181 120.570 0.041 0.000 2.752 106 I HA -0.307 4.069 4.170 0.103 -0.145 0.287 106 I C -0.268 175.870 176.117 0.036 0.000 1.188 106 I CA 1.092 62.435 61.300 0.073 0.000 1.427 106 I CB -0.931 37.123 38.000 0.090 0.000 1.365 106 I HN 0.254 8.488 8.210 0.039 0.000 0.585 107 L N 3.592 124.838 121.223 0.038 0.000 2.397 107 L HA 0.600 5.059 4.340 -0.012 -0.126 0.251 107 L C -1.151 175.727 176.870 0.013 0.000 1.064 107 L CA -1.160 53.679 54.840 -0.001 0.000 0.859 107 L CB 4.863 46.901 42.059 -0.035 0.000 1.468 107 L HN 0.675 8.824 8.230 0.068 0.122 0.411 108 I N -1.420 119.139 120.570 -0.017 0.000 2.365 108 I HA -0.041 4.141 4.170 0.020 0.000 0.291 108 I C -0.381 175.723 176.117 -0.021 0.000 1.004 108 I CA 0.934 62.230 61.300 -0.007 0.000 1.311 108 I CB 0.752 38.742 38.000 -0.018 0.000 1.401 108 I HN 0.357 8.539 8.210 -0.046 0.000 0.491 109 S N 6.808 122.501 115.700 -0.011 0.000 2.649 109 S HA 0.181 4.628 4.470 -0.038 0.000 0.246 109 S C -1.067 173.505 174.600 -0.048 0.000 1.057 109 S CA 0.447 58.629 58.200 -0.030 0.000 1.051 109 S CB 2.001 65.184 63.200 -0.029 0.000 1.018 109 S HN 1.166 9.363 8.310 0.008 0.118 0.569 110 K N 0.624 120.989 120.400 -0.058 0.000 2.659 110 K HA 0.102 4.332 4.320 -0.150 0.000 0.308 110 K C -1.820 174.663 176.600 -0.197 0.000 1.342 110 K CA 0.286 56.483 56.287 -0.149 0.000 1.052 110 K CB 2.274 34.666 32.500 -0.180 0.000 1.416 110 K HN -0.607 7.626 8.250 -0.028 0.000 0.524 111 I N 3.180 123.666 120.570 -0.139 0.000 2.823 111 I HA -0.177 3.997 4.170 0.007 0.000 0.290 111 I C -0.379 175.615 176.117 -0.205 0.000 1.091 111 I CA 0.716 61.975 61.300 -0.068 0.000 1.365 111 I CB 0.874 38.897 38.000 0.039 0.000 1.427 111 I HN 0.149 8.302 8.210 -0.095 0.000 0.583 112 F N 4.697 124.673 119.950 0.044 0.000 2.575 112 F HA 0.382 4.930 4.527 0.036 0.000 0.330 112 F C -1.183 174.641 175.800 0.040 0.000 1.056 112 F CA -1.172 56.850 58.000 0.036 0.000 0.964 112 F CB 3.995 43.010 39.000 0.026 0.000 1.258 112 F HN 0.076 8.502 8.300 0.212 0.000 0.484 113 K N -1.283 119.299 120.400 0.305 0.000 2.210 113 K HA 0.058 4.464 4.320 0.144 0.000 0.236 113 K C 0.436 177.115 176.600 0.132 0.000 1.016 113 K CA -1.000 55.390 56.287 0.171 0.000 0.913 113 K CB 1.207 33.785 32.500 0.130 0.000 1.141 113 K HN -0.018 8.490 8.250 0.429 0.000 0.462 114 G N -1.398 107.454 108.800 0.086 0.000 2.233 114 G HA2 -0.296 3.691 3.960 0.045 0.000 0.270 114 G HA3 -0.296 3.691 3.960 0.045 0.000 0.270 114 G C -0.729 174.197 174.900 0.043 0.000 1.011 114 G CA 1.112 46.244 45.100 0.054 0.000 0.762 114 G HN 0.301 8.641 8.290 0.082 0.000 0.511 115 L N -4.313 116.946 121.223 0.060 0.000 2.251 115 L HA 0.222 4.577 4.340 0.025 0.000 0.244 115 L C 0.062 176.960 176.870 0.046 0.000 1.095 115 L CA -2.618 52.250 54.840 0.046 0.000 0.910 115 L CB 1.655 43.749 42.059 0.058 0.000 1.516 115 L HN -0.922 7.316 8.230 0.080 0.040 0.429 116 A N -0.212 122.629 122.820 0.036 0.000 1.917 116 A HA -0.390 3.944 4.320 0.022 0.000 0.219 116 A C 1.464 179.068 177.584 0.034 0.000 1.182 116 A CA 3.608 55.662 52.037 0.028 0.000 0.633 116 A CB -0.266 18.745 19.000 0.019 0.000 0.819 116 A HN 0.777 8.945 8.150 0.030 0.000 0.448 117 A N -1.857 120.994 122.820 0.052 0.000 1.859 117 A HA -0.385 3.951 4.320 0.027 0.000 0.217 117 A C 1.628 179.246 177.584 0.056 0.000 1.198 117 A CA 2.955 55.023 52.037 0.052 0.000 0.629 117 A CB -0.701 18.350 19.000 0.085 0.000 0.830 117 A HN -0.087 8.092 8.150 0.063 0.009 0.446 118 D N -3.831 116.618 120.400 0.081 0.000 2.371 118 D HA -0.176 4.526 4.640 0.104 0.000 0.221 118 D C 1.732 178.070 176.300 0.063 0.000 0.986 118 D CA 1.831 55.884 54.000 0.087 0.000 0.899 118 D CB -0.003 40.855 40.800 0.098 0.000 0.902 118 D HN -0.025 8.401 8.370 0.092 0.000 0.530 119 Q N -1.299 118.528 119.800 0.046 0.000 2.137 119 Q HA -0.217 4.144 4.340 0.035 0.000 0.198 119 Q C 1.748 177.762 176.000 0.024 0.000 0.960 119 Q CA 2.557 58.379 55.803 0.033 0.000 0.847 119 Q CB 0.518 29.270 28.738 0.025 0.000 0.915 119 Q HN -0.562 7.531 8.270 0.046 0.205 0.448 120 T N -4.269 110.294 114.554 0.015 0.000 3.067 120 T HA -0.004 4.348 4.350 0.003 0.000 0.257 120 T C 0.409 175.108 174.700 -0.003 0.000 1.105 120 T CA 0.826 62.926 62.100 -0.000 0.000 1.104 120 T CB 0.650 69.508 68.868 -0.017 0.000 0.925 120 T HN -0.470 7.780 8.240 0.017 0.000 0.498 121 E N 1.211 121.422 120.200 0.018 0.000 2.269 121 E HA -0.469 3.944 4.350 0.105 0.000 0.223 121 E C -1.476 175.098 176.600 -0.044 0.000 1.244 121 E CA 1.225 57.656 56.400 0.051 0.000 0.713 121 E CB -1.366 28.384 29.700 0.084 0.000 1.178 121 E HN -0.361 7.869 8.360 0.030 0.148 0.370 122 A N -1.741 120.967 122.820 -0.186 0.000 3.474 122 A HA 0.177 4.204 4.320 -0.488 0.000 0.251 122 A C -2.460 174.864 177.584 -0.434 0.000 1.062 122 A CA 0.326 52.158 52.037 -0.341 0.000 0.945 122 A CB 0.902 19.806 19.000 -0.160 0.000 1.296 122 A HN -0.096 7.967 8.150 -0.139 0.004 0.592 123 L N -5.570 115.214 121.223 -0.731 0.000 2.929 123 L HA 0.274 4.388 4.340 -0.377 0.000 0.246 123 L C -2.236 174.425 176.870 -0.349 0.000 0.960 123 L CA 0.233 54.806 54.840 -0.444 0.000 1.056 123 L CB 0.550 42.507 42.059 -0.170 0.000 1.437 123 L HN -0.678 6.860 8.230 -1.154 0.000 0.514 124 F N 1.599 121.577 119.950 0.046 0.000 2.507 124 F HA 0.340 4.871 4.527 0.008 0.000 0.327 124 F C 0.153 175.939 175.800 -0.024 0.000 1.068 124 F CA -2.841 55.175 58.000 0.027 0.000 0.965 124 F CB 2.546 41.589 39.000 0.072 0.000 1.192 124 F HN -0.383 7.719 8.300 -0.330 0.000 0.476 125 V N 1.553 121.561 119.914 0.156 0.000 2.555 125 V HA -0.381 3.736 4.120 -0.005 0.000 0.299 125 V C 0.299 176.361 176.094 -0.054 0.000 1.012 125 V CA 2.026 64.339 62.300 0.022 0.000 1.180 125 V CB -1.214 30.610 31.823 0.002 0.000 0.887 125 V HN 0.443 8.746 8.190 0.189 0.000 0.476 126 G N 5.241 113.949 108.800 -0.154 0.000 2.672 126 G HA2 -0.191 3.624 3.960 -0.242 0.000 0.197 126 G HA3 -0.191 3.485 3.960 -0.473 0.000 0.197 126 G C -1.338 173.290 174.900 -0.452 0.000 0.995 126 G CA -0.486 44.412 45.100 -0.336 0.000 0.754 126 G HN -0.222 7.999 8.290 -0.115 0.000 0.505 127 D N 2.700 122.921 120.400 -0.299 0.000 2.345 127 D HA 0.029 4.611 4.640 -0.265 -0.102 0.247 127 D C -2.149 174.083 176.300 -0.113 0.000 1.108 127 D CA 1.017 54.897 54.000 -0.201 0.000 0.894 127 D CB 1.759 42.502 40.800 -0.096 0.000 1.203 127 D HN -0.718 7.532 8.370 -0.200 0.000 0.430 128 A N 3.055 125.831 122.820 -0.073 0.000 2.273 128 A HA 0.543 4.947 4.320 -0.037 -0.107 0.320 128 A C -0.234 177.342 177.584 -0.014 0.000 1.358 128 A CA -1.820 50.195 52.037 -0.037 0.000 0.910 128 A CB 1.432 20.415 19.000 -0.029 0.000 1.159 128 A HN 0.728 8.750 8.150 -0.064 0.090 0.526 129 I N 6.840 127.407 120.570 -0.005 0.000 2.460 129 I HA -0.176 4.140 4.170 -0.003 -0.147 0.297 129 I C -0.321 175.800 176.117 0.006 0.000 1.139 129 I CA 0.744 62.045 61.300 0.002 0.000 1.340 129 I CB -1.216 36.788 38.000 0.007 0.000 1.444 129 I HN 0.234 8.363 8.210 -0.002 0.080 0.557 130 L N 2.516 123.742 121.223 0.004 0.000 2.585 130 L HA 0.325 4.669 4.340 0.008 0.000 0.226 130 L C -0.501 176.371 176.870 0.004 0.000 1.113 130 L CA -0.112 54.732 54.840 0.006 0.000 0.876 130 L CB 0.925 42.988 42.059 0.006 0.000 1.072 130 L HN -0.371 7.860 8.230 0.003 0.000 0.468 131 S N -1.781 113.919 115.700 0.001 0.000 2.565 131 S HA 0.418 5.005 4.470 -0.001 -0.117 0.274 131 S C -2.187 172.411 174.600 -0.003 0.000 1.144 131 S CA 0.339 58.538 58.200 -0.001 0.000 0.849 131 S CB 3.915 67.115 63.200 0.000 0.000 1.103 131 S HN -0.343 7.918 8.310 0.001 0.050 0.455 132 V N -0.285 119.626 119.914 -0.005 0.000 2.752 132 V HA 0.389 4.722 4.120 -0.007 -0.217 0.302 132 V C 0.213 176.302 176.094 -0.007 0.000 1.133 132 V CA -1.593 60.703 62.300 -0.007 0.000 0.919 132 V CB 2.576 34.392 31.823 -0.010 0.000 1.026 132 V HN -0.008 8.076 8.190 -0.005 0.103 0.429 133 N N 8.952 127.648 118.700 -0.007 0.000 2.725 133 N HA -0.369 4.368 4.740 -0.006 0.000 0.249 133 N C 0.001 175.508 175.510 -0.005 0.000 1.103 133 N CA 1.027 54.073 53.050 -0.006 0.000 0.707 133 N CB -0.651 37.832 38.487 -0.007 0.000 1.043 133 N HN 1.322 9.566 8.380 -0.007 0.131 0.553 134 G N -5.394 103.404 108.800 -0.004 0.000 2.147 134 G HA2 -0.496 3.463 3.960 -0.003 0.000 0.244 134 G HA3 -0.496 3.463 3.960 -0.003 0.000 0.244 134 G C -1.382 173.516 174.900 -0.003 0.000 1.005 134 G CA 0.193 45.292 45.100 -0.003 0.000 0.713 134 G HN 0.394 8.662 8.290 -0.004 0.019 0.515 135 E N -0.649 119.548 120.200 -0.004 0.000 2.235 135 E HA 0.202 4.551 4.350 -0.003 0.000 0.265 135 E C -1.572 175.027 176.600 -0.002 0.000 0.940 135 E CA -1.575 54.822 56.400 -0.004 0.000 0.819 135 E CB 2.716 32.413 29.700 -0.006 0.000 1.206 135 E HN -0.509 7.692 8.360 -0.004 0.157 0.409 136 D N 2.954 123.354 120.400 -0.001 0.000 2.412 136 D HA 0.198 4.961 4.640 0.001 -0.122 0.224 136 D C 0.287 176.588 176.300 0.001 0.000 1.093 136 D CA -0.123 53.878 54.000 0.001 0.000 0.850 136 D CB 0.350 41.151 40.800 0.001 0.000 1.046 136 D HN 0.306 8.675 8.370 -0.002 0.000 0.507 137 L N 4.263 125.487 121.223 0.002 0.000 2.612 137 L HA 0.096 4.438 4.340 0.002 0.000 0.230 137 L C 0.494 177.370 176.870 0.010 0.000 1.140 137 L CA -0.900 53.943 54.840 0.005 0.000 0.896 137 L CB 0.115 42.177 42.059 0.004 0.000 1.065 137 L HN 0.029 8.154 8.230 0.002 0.107 0.447 138 S N -1.021 114.684 115.700 0.008 0.000 2.555 138 S HA -0.177 4.300 4.470 0.011 0.000 0.230 138 S C -0.179 174.426 174.600 0.010 0.000 0.978 138 S CA 1.785 59.990 58.200 0.009 0.000 0.934 138 S CB 0.202 63.406 63.200 0.007 0.000 0.766 138 S HN -0.108 8.115 8.310 0.006 0.091 0.533 139 S N -0.535 115.171 115.700 0.009 0.000 2.472 139 S HA 0.188 4.664 4.470 0.010 0.000 0.191 139 S C -2.073 172.532 174.600 0.008 0.000 1.244 139 S CA -0.155 58.050 58.200 0.008 0.000 1.227 139 S CB 0.888 64.091 63.200 0.006 0.000 1.381 139 S HN -0.769 7.477 8.310 0.007 0.068 0.394 140 A N 1.166 123.993 122.820 0.012 0.000 2.667 140 A HA 0.292 4.617 4.320 0.009 0.000 0.291 140 A C -1.833 175.764 177.584 0.022 0.000 1.123 140 A CA -0.032 52.011 52.037 0.011 0.000 0.832 140 A CB 1.051 20.052 19.000 0.002 0.000 1.396 140 A HN -0.339 7.821 8.150 0.017 0.000 0.401 141 T N 0.500 115.071 114.554 0.029 0.000 2.769 141 T HA -0.383 4.003 4.350 0.060 0.000 0.353 141 T C 1.048 175.794 174.700 0.076 0.000 1.081 141 T CA -0.066 62.066 62.100 0.053 0.000 1.118 141 T CB 0.657 69.551 68.868 0.044 0.000 1.042 141 T HN -0.123 8.130 8.240 0.021 0.000 0.541 142 H N 2.956 122.026 119.070 -0.000 0.000 2.466 142 H HA -0.448 4.108 4.556 -0.000 0.000 0.297 142 H C 1.280 176.610 175.328 0.002 0.000 1.113 142 H CA 4.139 60.188 56.048 0.001 0.000 1.273 142 H CB 0.095 29.857 29.762 0.001 0.000 1.371 142 H HN 0.725 9.121 8.280 0.193 0.000 0.528 143 D N -2.442 117.964 120.400 0.010 0.000 2.224 143 D HA -0.134 4.464 4.640 -0.071 0.000 0.205 143 D C 2.268 178.535 176.300 -0.054 0.000 0.965 143 D CA 3.179 57.158 54.000 -0.035 0.000 0.852 143 D CB -0.536 40.267 40.800 0.006 0.000 0.947 143 D HN 0.426 8.796 8.370 0.070 0.041 0.494 144 E N -0.499 119.679 120.200 -0.037 0.000 2.299 144 E HA -0.112 4.219 4.350 -0.031 0.000 0.193 144 E C 1.797 178.365 176.600 -0.053 0.000 0.998 144 E CA 2.072 58.452 56.400 -0.033 0.000 0.851 144 E CB 0.066 29.758 29.700 -0.013 0.000 0.795 144 E HN 0.333 8.512 8.360 -0.016 0.172 0.492 145 A N -0.251 122.517 122.820 -0.086 0.000 1.935 145 A HA -0.152 4.132 4.320 -0.060 0.000 0.214 145 A C 1.781 179.278 177.584 -0.145 0.000 1.178 145 A CA 3.008 54.984 52.037 -0.102 0.000 0.640 145 A CB -0.382 18.562 19.000 -0.093 0.000 0.825 145 A HN -0.284 7.672 8.150 -0.093 0.138 0.447 146 V N -1.533 118.245 119.914 -0.228 0.000 2.548 146 V HA -0.407 3.609 4.120 -0.175 0.000 0.249 146 V C 1.921 177.954 176.094 -0.101 0.000 1.055 146 V CA 3.653 65.836 62.300 -0.195 0.000 1.065 146 V CB -0.331 31.341 31.823 -0.252 0.000 0.681 146 V HN 0.032 8.058 8.190 -0.275 0.000 0.462 147 Q N 0.012 119.763 119.800 -0.082 0.000 2.187 147 Q HA -0.160 4.154 4.340 -0.044 0.000 0.199 147 Q C 1.845 177.821 176.000 -0.040 0.000 0.957 147 Q CA 2.636 58.409 55.803 -0.049 0.000 0.857 147 Q CB -1.097 27.619 28.738 -0.037 0.000 0.929 147 Q HN -0.266 7.831 8.270 -0.095 0.115 0.453 148 A N -1.358 121.436 122.820 -0.044 0.000 2.067 148 A HA -0.080 4.225 4.320 -0.025 0.000 0.217 148 A C 0.763 178.329 177.584 -0.031 0.000 1.156 148 A CA 1.942 53.960 52.037 -0.032 0.000 0.683 148 A CB -0.367 18.615 19.000 -0.030 0.000 0.808 148 A HN -0.496 7.410 8.150 -0.057 0.209 0.455 149 L N -4.457 116.742 121.223 -0.040 0.000 2.307 149 L HA -0.024 4.301 4.340 -0.024 0.000 0.211 149 L C 1.124 177.979 176.870 -0.025 0.000 1.099 149 L CA 1.047 55.869 54.840 -0.031 0.000 0.816 149 L CB 0.620 42.657 42.059 -0.037 0.000 0.952 149 L HN -0.617 7.446 8.230 -0.054 0.134 0.455 150 K N -4.143 116.240 120.400 -0.030 0.000 2.323 150 K HA -0.082 4.226 4.320 -0.019 0.000 0.197 150 K C 0.796 177.385 176.600 -0.019 0.000 1.043 150 K CA 1.473 57.746 56.287 -0.023 0.000 0.997 150 K CB 0.302 32.786 32.500 -0.026 0.000 0.807 150 K HN -0.539 7.594 8.250 -0.038 0.094 0.497 151 K N 1.356 121.744 120.400 -0.020 0.000 3.000 151 K HA 0.201 4.513 4.320 -0.014 0.000 0.239 151 K C -1.329 175.263 176.600 -0.014 0.000 1.269 151 K CA -0.925 55.353 56.287 -0.016 0.000 1.220 151 K CB -1.261 31.229 32.500 -0.016 0.000 1.645 151 K HN -0.497 7.707 8.250 -0.024 0.033 0.423 152 T N -2.233 112.314 114.554 -0.012 0.000 2.864 152 T HA 0.207 4.551 4.350 -0.010 0.000 0.299 152 T C -1.829 172.866 174.700 -0.009 0.000 1.166 152 T CA -1.310 60.783 62.100 -0.010 0.000 1.007 152 T CB 3.022 71.884 68.868 -0.011 0.000 1.219 152 T HN -0.667 7.501 8.240 -0.013 0.064 0.506 153 G N -1.798 106.998 108.800 -0.007 0.000 2.695 153 G HA2 0.060 4.016 3.960 -0.006 0.000 0.290 153 G HA3 0.060 4.016 3.960 -0.006 0.000 0.290 153 G C -1.668 173.228 174.900 -0.005 0.000 1.410 153 G CA -0.349 44.747 45.100 -0.006 0.000 0.844 153 G HN -0.310 7.976 8.290 -0.007 0.000 0.478 154 K N -1.300 119.097 120.400 -0.005 0.000 1.909 154 K HA -0.445 3.873 4.320 -0.003 0.000 0.242 154 K C -1.450 175.148 176.600 -0.004 0.000 1.617 154 K CA 1.313 57.597 56.287 -0.004 0.000 0.522 154 K CB 0.102 32.600 32.500 -0.004 0.000 0.770 154 K HN -0.077 8.171 8.250 -0.005 0.000 0.792 155 E N -0.005 120.193 120.200 -0.003 0.000 2.376 155 E HA -0.090 4.468 4.350 -0.003 -0.210 0.266 155 E C -0.091 176.507 176.600 -0.005 0.000 1.009 155 E CA 0.531 56.929 56.400 -0.004 0.000 0.902 155 E CB 0.481 30.178 29.700 -0.003 0.000 0.972 155 E HN -0.048 8.310 8.360 -0.003 0.000 0.439 156 V N 6.610 126.521 119.914 -0.005 0.000 2.349 156 V HA 0.154 4.271 4.120 -0.006 0.000 0.284 156 V C -1.199 174.891 176.094 -0.007 0.000 1.014 156 V CA -1.753 60.543 62.300 -0.006 0.000 0.826 156 V CB 0.563 32.383 31.823 -0.006 0.000 1.009 156 V HN 0.709 8.897 8.190 -0.004 0.000 0.431 157 V N 9.142 129.052 119.914 -0.007 0.000 2.313 157 V HA -0.025 4.195 4.120 -0.009 -0.105 0.252 157 V C -0.942 175.146 176.094 -0.009 0.000 1.112 157 V CA -0.936 61.359 62.300 -0.008 0.000 0.984 157 V CB -1.760 30.059 31.823 -0.006 0.000 1.157 157 V HN 0.240 8.426 8.190 -0.007 0.000 0.493 158 L N 8.132 129.349 121.223 -0.011 0.000 2.401 158 L HA 0.124 4.458 4.340 -0.010 0.000 0.283 158 L C -0.663 176.200 176.870 -0.012 0.000 1.151 158 L CA -0.979 53.854 54.840 -0.011 0.000 0.942 158 L CB -1.631 40.419 42.059 -0.014 0.000 1.283 158 L HN 0.629 8.749 8.230 -0.012 0.103 0.442 159 E N 6.359 126.554 120.200 -0.008 0.000 2.166 159 E HA 0.053 4.544 4.350 -0.006 -0.144 0.279 159 E C -0.914 175.684 176.600 -0.003 0.000 1.095 159 E CA -0.024 56.373 56.400 -0.005 0.000 0.888 159 E CB 0.455 30.154 29.700 -0.002 0.000 1.041 159 E HN -0.133 8.222 8.360 -0.007 0.000 0.414 160 V N 0.207 120.120 119.914 -0.002 0.000 3.074 160 V HA 0.867 5.148 4.120 -0.001 -0.162 0.314 160 V C -2.247 173.856 176.094 0.015 0.000 1.117 160 V CA -3.197 59.103 62.300 -0.001 0.000 1.014 160 V CB 4.544 36.360 31.823 -0.012 0.000 1.057 160 V HN 0.168 8.356 8.190 -0.003 0.000 0.438 161 K N -0.947 119.463 120.400 0.018 0.000 2.507 161 K HA 0.365 4.724 4.320 0.064 0.000 0.252 161 K C -1.479 175.159 176.600 0.063 0.000 0.943 161 K CA -1.587 54.728 56.287 0.047 0.000 0.808 161 K CB 2.819 35.340 32.500 0.035 0.000 1.142 161 K HN 0.520 8.696 8.250 0.001 0.074 0.426 162 Y N 8.503 128.802 120.300 -0.001 0.000 2.680 162 Y HA -0.100 4.456 4.550 0.009 0.000 0.356 162 Y C -0.969 174.937 175.900 0.010 0.000 1.122 162 Y CA 1.094 59.198 58.100 0.007 0.000 1.509 162 Y CB -0.606 37.861 38.460 0.012 0.000 1.245 162 Y HN 0.654 9.151 8.280 0.220 -0.085 0.513 163 M N 5.137 124.747 119.600 0.016 0.000 2.747 163 M HA 0.038 4.600 4.480 0.138 0.000 0.402 163 M C -0.857 175.433 176.300 -0.016 0.000 1.238 163 M CA -0.743 54.588 55.300 0.051 0.000 0.877 163 M CB 0.908 33.523 32.600 0.025 0.000 1.424 163 M HN -0.029 8.175 8.290 -0.144 0.000 0.511 164 K N 1.096 121.419 120.400 -0.127 0.000 2.258 164 K HA -0.037 4.223 4.320 -0.099 0.000 0.264 164 K C -0.443 176.170 176.600 0.022 0.000 1.007 164 K CA 0.611 56.828 56.287 -0.116 0.000 0.941 164 K CB 0.888 33.224 32.500 -0.274 0.000 0.966 164 K HN -0.427 7.641 8.250 -0.303 0.000 0.480 165 E N 0.000 120.206 120.200 0.010 0.000 2.725 165 E HA 0.000 4.360 4.350 0.017 0.000 0.291 165 E CA 0.000 56.419 56.400 0.033 0.000 0.976 165 E CB 0.000 29.736 29.700 0.060 0.000 0.812 165 E HN 0.000 8.350 8.360 -0.017 0.000 0.440