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 2kyi_1_B DATA FIRST_RESID 91 DATA SEQUENCE MDNRQFLSLT GVSKVQSFDP KEILLETIQG VLSIKGEKLG IKHLDLKAGQ DATA SEQUENCE VEVEGLIDAL VYPLEHHHHH H 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 91 M HA 0.000 4.487 4.480 0.011 0.000 0.000 91 M C 0.000 176.298 176.300 -0.003 0.000 0.000 91 M CA 0.000 55.303 55.300 0.005 0.000 0.000 91 M CB 0.000 32.600 32.600 0.000 0.000 0.000 92 D N 3.622 124.018 120.400 -0.006 0.000 2.387 92 D HA 0.227 4.857 4.640 -0.017 0.000 0.255 92 D C -0.230 176.036 176.300 -0.055 0.000 1.081 92 D CA -0.637 53.349 54.000 -0.024 0.000 0.994 92 D CB 1.170 41.960 40.800 -0.016 0.000 1.127 92 D HN -0.060 8.311 8.370 0.002 0.000 0.513 93 N N 0.051 118.711 118.700 -0.067 0.000 2.392 93 N HA -0.110 4.588 4.740 -0.070 0.000 0.177 93 N C -0.326 175.107 175.510 -0.128 0.000 1.066 93 N CA 0.495 53.498 53.050 -0.080 0.000 0.895 93 N CB 0.530 38.982 38.487 -0.059 0.000 0.988 93 N HN -0.039 8.307 8.380 -0.057 0.000 0.457 94 R N -0.817 119.576 120.500 -0.180 0.000 2.390 94 R HA -0.029 4.321 4.340 -0.228 -0.146 0.291 94 R C -0.236 175.772 176.300 -0.487 0.000 1.070 94 R CA 0.258 56.181 56.100 -0.295 0.000 1.014 94 R CB 0.504 30.620 30.300 -0.306 0.000 1.007 94 R HN -0.499 7.682 8.270 -0.150 0.000 0.466 95 Q N 3.230 122.760 119.800 -0.451 0.000 2.309 95 Q HA 0.276 4.320 4.340 -0.494 0.000 0.264 95 Q C -1.112 174.590 176.000 -0.496 0.000 1.008 95 Q CA -1.367 54.172 55.803 -0.439 0.000 0.853 95 Q CB 3.240 31.867 28.738 -0.184 0.000 1.314 95 Q HN 0.495 8.569 8.270 -0.326 0.000 0.448 96 F N 1.713 121.668 119.950 0.008 0.000 2.361 96 F HA 0.630 5.377 4.527 0.016 -0.211 0.364 96 F C -0.057 175.754 175.800 0.018 0.000 1.120 96 F CA -1.303 56.706 58.000 0.015 0.000 1.102 96 F CB 0.604 39.614 39.000 0.016 0.000 1.183 96 F HN 0.252 8.449 8.300 -0.172 0.000 0.476 97 L N 6.920 128.238 121.223 0.157 0.000 2.272 97 L HA 0.411 4.806 4.340 0.091 0.000 0.289 97 L C -1.859 175.079 176.870 0.114 0.000 1.032 97 L CA -1.079 53.822 54.840 0.100 0.000 0.810 97 L CB 2.264 44.352 42.059 0.048 0.000 1.205 97 L HN 0.639 8.961 8.230 0.152 0.000 0.422 98 S N 6.083 121.842 115.700 0.099 0.000 2.552 98 S HA 0.915 5.753 4.470 0.108 -0.303 0.314 98 S C -1.301 173.339 174.600 0.067 0.000 1.099 98 S CA -1.293 56.962 58.200 0.092 0.000 1.070 98 S CB 1.183 64.436 63.200 0.089 0.000 0.998 98 S HN 0.236 8.600 8.310 0.091 0.000 0.474 99 L N 8.133 129.393 121.223 0.061 0.000 2.408 99 L HA 0.544 4.917 4.340 0.055 0.000 0.268 99 L C -2.321 174.574 176.870 0.043 0.000 0.986 99 L CA -0.699 54.174 54.840 0.055 0.000 0.820 99 L CB 4.343 46.435 42.059 0.055 0.000 1.303 99 L HN 0.654 8.926 8.230 0.071 0.000 0.411 100 T N 0.602 115.179 114.554 0.040 0.000 2.897 100 T HA 0.407 4.879 4.350 0.001 -0.121 0.278 100 T C 0.726 175.449 174.700 0.039 0.000 0.981 100 T CA -1.415 60.698 62.100 0.021 0.000 0.973 100 T CB 1.746 70.619 68.868 0.009 0.000 1.092 100 T HN 0.107 8.376 8.240 0.048 0.000 0.543 101 G N -1.010 107.804 108.800 0.022 0.000 2.141 101 G HA2 -0.313 3.656 3.960 0.016 0.000 0.242 101 G HA3 -0.313 3.673 3.960 0.043 0.000 0.242 101 G C -0.864 174.060 174.900 0.040 0.000 0.982 101 G CA 0.074 45.192 45.100 0.031 0.000 0.662 101 G HN -0.041 8.252 8.290 0.004 0.000 0.527 102 V N -0.530 119.403 119.914 0.032 0.000 2.427 102 V HA -0.234 3.920 4.120 0.057 0.000 0.268 102 V C -1.821 174.285 176.094 0.019 0.000 1.046 102 V CA 0.601 62.923 62.300 0.036 0.000 0.970 102 V CB -0.168 31.675 31.823 0.034 0.000 1.001 102 V HN -0.230 7.925 8.190 0.018 0.046 0.476 103 S N 6.490 122.205 115.700 0.025 0.000 2.539 103 S HA 0.113 4.586 4.470 0.005 0.000 0.226 103 S C -0.406 174.203 174.600 0.015 0.000 1.054 103 S CA 0.533 58.741 58.200 0.014 0.000 0.910 103 S CB 1.323 64.531 63.200 0.013 0.000 0.818 103 S HN 0.343 8.675 8.310 0.037 0.000 0.490 104 K N 1.253 121.668 120.400 0.025 0.000 2.553 104 K HA 0.183 4.513 4.320 0.017 0.000 0.250 104 K C -2.717 173.904 176.600 0.036 0.000 0.953 104 K CA -0.195 56.107 56.287 0.025 0.000 0.800 104 K CB 3.091 35.605 32.500 0.024 0.000 1.243 104 K HN -0.553 7.717 8.250 0.034 0.000 0.435 105 V N 7.288 127.221 119.914 0.031 0.000 2.348 105 V HA 0.148 4.306 4.120 0.063 0.000 0.270 105 V C 0.098 176.224 176.094 0.053 0.000 1.037 105 V CA 0.281 62.610 62.300 0.048 0.000 0.872 105 V CB 0.463 32.304 31.823 0.030 0.000 1.002 105 V HN 0.590 8.792 8.190 0.020 0.000 0.464 106 Q N 8.624 128.463 119.800 0.064 0.000 2.378 106 Q HA 0.084 4.452 4.340 0.047 0.000 0.216 106 Q C -0.424 175.616 176.000 0.067 0.000 0.892 106 Q CA 0.430 56.267 55.803 0.056 0.000 0.931 106 Q CB 1.644 30.411 28.738 0.048 0.000 1.086 106 Q HN 0.716 9.029 8.270 0.072 0.000 0.528 107 S N -1.869 113.887 115.700 0.094 0.000 2.548 107 S HA 0.127 4.658 4.470 0.103 0.000 0.278 107 S C -2.150 172.560 174.600 0.182 0.000 1.150 107 S CA -0.019 58.244 58.200 0.105 0.000 0.907 107 S CB 1.548 64.782 63.200 0.057 0.000 1.108 107 S HN -0.634 7.740 8.310 0.107 0.000 0.459 108 F N 6.206 126.160 119.950 0.007 0.000 2.828 108 F HA 0.238 4.768 4.527 0.005 0.000 0.355 108 F C -2.611 173.191 175.800 0.003 0.000 1.200 108 F CA -0.052 57.951 58.000 0.006 0.000 1.062 108 F CB 1.981 40.987 39.000 0.010 0.000 1.351 108 F HN 0.201 8.623 8.300 0.203 0.000 0.504 109 D N 7.668 127.813 120.400 -0.426 0.000 2.738 109 D HA 0.394 4.843 4.640 -0.319 0.000 0.237 109 D C -1.380 174.623 176.300 -0.495 0.000 1.123 109 D CA -3.315 50.463 54.000 -0.371 0.000 0.856 109 D CB 3.130 43.833 40.800 -0.161 0.000 1.552 109 D HN 0.119 8.262 8.370 -0.379 0.000 0.480 110 P HA 0.024 4.398 4.420 -0.371 -0.177 0.236 110 P C -0.414 176.770 177.300 -0.193 0.000 1.172 110 P CA 1.094 64.018 63.100 -0.294 0.000 0.759 110 P CB 0.137 31.735 31.700 -0.170 0.000 0.843 111 K N -4.989 115.307 120.400 -0.174 0.000 2.440 111 K HA 0.316 4.604 4.320 -0.108 -0.032 0.207 111 K C -1.422 175.111 176.600 -0.111 0.000 1.112 111 K CA -0.211 56.005 56.287 -0.118 0.000 1.036 111 K CB 2.800 35.249 32.500 -0.085 0.000 0.935 111 K HN 0.182 8.502 8.250 -0.193 -0.186 0.564 112 E N -0.433 119.683 120.200 -0.139 0.000 2.406 112 E HA 0.535 5.094 4.350 -0.090 -0.263 0.297 112 E C -2.380 174.150 176.600 -0.116 0.000 0.917 112 E CA -0.233 56.105 56.400 -0.103 0.000 0.795 112 E CB 3.249 32.909 29.700 -0.067 0.000 1.285 112 E HN -0.297 7.818 8.360 -0.189 0.131 0.400 113 I N 4.980 125.499 120.570 -0.084 0.000 2.466 113 I HA 0.252 4.535 4.170 -0.024 -0.128 0.289 113 I C -1.783 174.342 176.117 0.014 0.000 1.026 113 I CA -1.024 60.257 61.300 -0.031 0.000 1.078 113 I CB 3.167 41.161 38.000 -0.010 0.000 1.249 113 I HN 0.866 8.918 8.210 -0.074 0.114 0.429 114 L N 7.211 128.464 121.223 0.049 0.000 2.277 114 L HA 0.675 5.259 4.340 0.028 -0.227 0.284 114 L C -1.364 175.548 176.870 0.070 0.000 1.028 114 L CA -1.202 53.666 54.840 0.047 0.000 0.835 114 L CB 0.934 43.019 42.059 0.043 0.000 1.215 114 L HN 0.683 8.826 8.230 0.071 0.130 0.425 115 L N 3.397 124.659 121.223 0.064 0.000 2.305 115 L HA 0.432 4.819 4.340 0.079 0.000 0.284 115 L C -1.318 175.606 176.870 0.090 0.000 1.013 115 L CA -1.357 53.529 54.840 0.076 0.000 0.819 115 L CB 1.942 44.044 42.059 0.072 0.000 1.227 115 L HN 0.974 9.229 8.230 0.042 0.000 0.417 116 E N 6.002 126.250 120.200 0.079 0.000 2.052 116 E HA 0.141 4.551 4.350 0.099 0.000 0.283 116 E C -0.591 176.059 176.600 0.083 0.000 1.071 116 E CA -0.644 55.805 56.400 0.081 0.000 0.851 116 E CB 1.252 30.985 29.700 0.055 0.000 1.066 116 E HN 0.868 9.169 8.360 0.067 0.099 0.396 117 T N 4.105 118.728 114.554 0.115 0.000 2.889 117 T HA 0.849 5.422 4.350 0.078 -0.176 0.278 117 T C 2.207 176.936 174.700 0.049 0.000 0.995 117 T CA -2.896 59.266 62.100 0.103 0.000 0.966 117 T CB 3.086 72.069 68.868 0.192 0.000 1.237 117 T HN 0.701 8.927 8.240 0.149 0.103 0.591 118 I N -0.068 120.517 120.570 0.026 0.000 2.103 118 I HA -0.492 3.679 4.170 0.000 0.000 0.241 118 I C 1.163 177.265 176.117 -0.026 0.000 1.036 118 I CA 3.374 64.671 61.300 -0.005 0.000 1.300 118 I CB -0.258 37.733 38.000 -0.014 0.000 1.010 118 I HN 0.087 8.322 8.210 0.042 0.000 0.406 119 Q N -3.242 116.520 119.800 -0.063 0.000 2.139 119 Q HA 0.246 4.560 4.340 -0.044 0.000 0.219 119 Q C -0.610 175.335 176.000 -0.092 0.000 0.805 119 Q CA -0.963 54.795 55.803 -0.075 0.000 1.024 119 Q CB 1.253 29.936 28.738 -0.092 0.000 1.163 119 Q HN 0.212 8.427 8.270 -0.090 0.000 0.485 120 G N -3.378 105.380 108.800 -0.070 0.000 2.506 120 G HA2 0.210 4.173 3.960 0.006 0.000 0.292 120 G HA3 0.210 4.099 3.960 -0.117 0.000 0.292 120 G C -3.536 171.446 174.900 0.137 0.000 1.425 120 G CA 0.418 45.507 45.100 -0.019 0.000 0.788 120 G HN -0.812 7.345 8.290 -0.035 0.111 0.490 121 V N 0.490 120.517 119.914 0.188 0.000 2.398 121 V HA 0.384 4.793 4.120 0.187 -0.176 0.286 121 V C -1.164 175.083 176.094 0.255 0.000 1.026 121 V CA -0.829 61.589 62.300 0.197 0.000 0.868 121 V CB 1.736 33.624 31.823 0.108 0.000 0.982 121 V HN 0.176 8.457 8.190 0.151 0.000 0.443 122 L N 8.545 129.859 121.223 0.152 0.000 2.275 122 L HA 0.542 4.927 4.340 -0.209 -0.170 0.288 122 L C -1.939 174.883 176.870 -0.079 0.000 1.046 122 L CA -1.362 53.395 54.840 -0.139 0.000 0.805 122 L CB 2.658 44.469 42.059 -0.413 0.000 1.193 122 L HN 1.110 9.324 8.230 0.155 0.109 0.426 123 S N 6.983 122.629 115.700 -0.090 0.000 2.448 123 S HA 0.598 5.249 4.470 -0.033 -0.200 0.320 123 S C -0.787 173.765 174.600 -0.081 0.000 1.071 123 S CA -2.050 56.118 58.200 -0.054 0.000 1.113 123 S CB 0.325 63.510 63.200 -0.024 0.000 0.972 123 S HN 1.071 9.195 8.310 -0.116 0.117 0.465 124 I N 9.612 130.140 120.570 -0.071 0.000 2.307 124 I HA 0.343 4.593 4.170 -0.086 -0.132 0.289 124 I C -0.880 175.194 176.117 -0.072 0.000 1.021 124 I CA -0.670 60.585 61.300 -0.075 0.000 1.224 124 I CB 0.265 38.228 38.000 -0.063 0.000 1.376 124 I HN 1.076 9.136 8.210 -0.053 0.118 0.470 125 K N 6.654 127.014 120.400 -0.066 0.000 2.207 125 K HA 0.782 5.244 4.320 -0.070 -0.184 0.255 125 K C -0.313 176.249 176.600 -0.064 0.000 0.941 125 K CA -1.906 54.343 56.287 -0.063 0.000 0.825 125 K CB 3.082 35.553 32.500 -0.049 0.000 1.119 125 K HN 0.749 8.960 8.250 -0.065 0.000 0.430 126 G N 2.266 111.026 108.800 -0.067 0.000 2.564 126 G HA2 0.177 4.103 3.960 -0.056 0.000 0.139 126 G HA3 0.177 4.274 3.960 -0.068 -0.179 0.139 126 G C -2.559 172.300 174.900 -0.069 0.000 1.147 126 G CA 0.910 45.971 45.100 -0.065 0.000 1.031 126 G HN 0.303 8.451 8.290 -0.071 0.100 0.482 127 E N -0.666 119.492 120.200 -0.070 0.000 2.375 127 E HA 0.365 4.799 4.350 -0.078 -0.131 0.280 127 E C -0.650 175.908 176.600 -0.069 0.000 0.972 127 E CA -1.104 55.254 56.400 -0.069 0.000 0.782 127 E CB 3.547 33.215 29.700 -0.054 0.000 1.229 127 E HN 0.409 8.728 8.360 -0.070 0.000 0.439 128 K N -1.539 118.819 120.400 -0.069 0.000 3.096 128 K HA -0.378 3.910 4.320 -0.053 0.000 0.266 128 K C -0.495 176.070 176.600 -0.059 0.000 1.043 128 K CA 1.203 57.456 56.287 -0.056 0.000 0.758 128 K CB -1.806 30.669 32.500 -0.042 0.000 1.260 128 K HN 0.683 8.890 8.250 -0.072 0.000 0.481 129 L N -0.447 120.722 121.223 -0.090 0.000 2.376 129 L HA -0.010 4.431 4.340 -0.052 -0.132 0.250 129 L C 0.577 177.417 176.870 -0.050 0.000 1.335 129 L CA -0.211 54.577 54.840 -0.086 0.000 1.214 129 L CB -1.837 40.136 42.059 -0.143 0.000 1.395 129 L HN -0.075 7.945 8.230 -0.115 0.141 0.424 130 G N 1.470 110.282 108.800 0.021 0.000 2.547 130 G HA2 0.169 4.195 3.960 0.110 0.000 0.291 130 G HA3 0.169 4.171 3.960 0.071 0.000 0.291 130 G C -1.707 173.286 174.900 0.154 0.000 1.211 130 G CA -1.064 44.090 45.100 0.090 0.000 0.950 130 G HN 0.382 8.644 8.290 0.011 0.035 0.504 131 I N -4.970 115.702 120.570 0.170 0.000 8.504 131 I HA -0.350 3.857 4.170 0.062 0.000 0.126 131 I C -1.309 174.895 176.117 0.145 0.000 1.858 131 I CA 0.646 62.013 61.300 0.112 0.000 2.037 131 I CB 0.154 38.197 38.000 0.072 0.000 3.843 131 I HN 0.235 8.546 8.210 0.168 0.000 0.169 132 K N 5.549 125.942 120.400 -0.010 0.000 2.523 132 K HA 0.199 4.516 4.320 -0.004 0.000 0.257 132 K C -1.562 174.940 176.600 -0.164 0.000 0.932 132 K CA -1.228 54.986 56.287 -0.122 0.000 0.812 132 K CB 3.171 35.355 32.500 -0.526 0.000 1.326 132 K HN -0.149 8.068 8.250 -0.056 0.000 0.433 133 H N 4.770 123.790 119.070 -0.083 0.000 3.015 133 H HA 0.108 4.633 4.556 -0.051 0.000 0.268 133 H C 0.053 175.320 175.328 -0.103 0.000 1.113 133 H CA 0.399 56.406 56.048 -0.067 0.000 1.479 133 H CB -0.384 29.357 29.762 -0.035 0.000 1.493 133 H HN 0.466 8.794 8.280 0.079 0.000 0.486 134 L N 3.485 124.706 121.223 -0.003 0.000 2.240 134 L HA -0.098 4.190 4.340 -0.086 0.000 0.211 134 L C 0.254 177.125 176.870 0.001 0.000 1.106 134 L CA 0.901 55.718 54.840 -0.039 0.000 0.793 134 L CB 0.668 42.696 42.059 -0.052 0.000 0.927 134 L HN 0.383 8.598 8.230 -0.025 0.000 0.446 135 D N -1.896 118.534 120.400 0.050 0.000 2.408 135 D HA 0.146 4.792 4.640 0.010 0.000 0.243 135 D C -1.040 175.277 176.300 0.028 0.000 1.075 135 D CA -0.649 53.372 54.000 0.035 0.000 0.832 135 D CB 1.466 42.286 40.800 0.034 0.000 1.162 135 D HN -0.209 8.200 8.370 0.097 0.020 0.515 136 L N 4.576 125.791 121.223 -0.013 0.000 2.376 136 L HA -0.005 4.274 4.340 -0.102 0.000 0.250 136 L C 0.738 177.567 176.870 -0.068 0.000 1.335 136 L CA 0.055 54.860 54.840 -0.057 0.000 1.214 136 L CB -1.804 40.231 42.059 -0.040 0.000 1.395 136 L HN 0.545 8.770 8.230 -0.010 0.000 0.424 137 K N 5.690 126.037 120.400 -0.089 0.000 1.969 137 K HA -0.284 4.014 4.320 -0.036 0.000 0.216 137 K C 0.630 177.184 176.600 -0.076 0.000 1.048 137 K CA 2.195 58.442 56.287 -0.066 0.000 0.948 137 K CB 0.127 32.595 32.500 -0.054 0.000 0.726 137 K HN 0.100 8.237 8.250 -0.111 0.047 0.442 138 A N -2.646 120.104 122.820 -0.116 0.000 2.423 138 A HA 0.211 4.496 4.320 -0.058 0.000 0.246 138 A C -0.771 176.762 177.584 -0.086 0.000 1.278 138 A CA -0.403 51.582 52.037 -0.086 0.000 0.903 138 A CB -0.047 18.904 19.000 -0.081 0.000 0.997 138 A HN 0.141 8.183 8.150 -0.180 0.000 0.510 139 G N -1.744 106.996 108.800 -0.099 0.000 2.246 139 G HA2 -0.276 3.644 3.960 -0.067 0.000 0.273 139 G HA3 -0.276 3.656 3.960 -0.045 0.000 0.273 139 G C -2.004 172.849 174.900 -0.078 0.000 1.055 139 G CA 0.446 45.502 45.100 -0.072 0.000 0.851 139 G HN 0.151 8.240 8.290 -0.113 0.134 0.500 140 Q N -3.342 116.367 119.800 -0.152 0.000 2.387 140 Q HA 0.807 5.267 4.340 -0.047 -0.148 0.273 140 Q C -1.860 174.063 176.000 -0.128 0.000 1.089 140 Q CA -2.436 53.294 55.803 -0.121 0.000 0.824 140 Q CB 3.897 32.562 28.738 -0.122 0.000 1.367 140 Q HN -0.768 7.358 8.270 -0.239 0.000 0.443 141 V N 1.116 121.043 119.914 0.022 0.000 2.581 141 V HA 0.335 4.594 4.120 0.232 0.000 0.303 141 V C -2.125 174.092 176.094 0.206 0.000 1.041 141 V CA -2.515 59.874 62.300 0.149 0.000 0.907 141 V CB 2.870 34.766 31.823 0.120 0.000 0.994 141 V HN 0.901 9.004 8.190 0.029 0.105 0.442 142 E N 7.643 128.027 120.200 0.306 0.000 2.283 142 E HA 0.816 5.524 4.350 0.174 -0.254 0.258 142 E C -1.219 175.476 176.600 0.159 0.000 0.893 142 E CA -1.529 54.996 56.400 0.209 0.000 0.798 142 E CB 2.060 31.888 29.700 0.213 0.000 1.242 142 E HN 0.193 8.792 8.360 0.399 0.000 0.414 143 V N -0.846 119.166 119.914 0.163 0.000 2.960 143 V HA 0.572 4.867 4.120 0.157 -0.081 0.315 143 V C -2.043 174.153 176.094 0.171 0.000 1.087 143 V CA -2.908 59.486 62.300 0.158 0.000 0.982 143 V CB 3.783 35.694 31.823 0.146 0.000 1.039 143 V HN 0.740 9.024 8.190 0.157 0.000 0.437 144 E N -0.428 119.862 120.200 0.150 0.000 2.234 144 E HA 0.903 5.482 4.350 0.046 -0.201 0.266 144 E C -0.829 175.766 176.600 -0.008 0.000 0.877 144 E CA -2.478 53.988 56.400 0.110 0.000 0.758 144 E CB 3.311 33.188 29.700 0.296 0.000 1.170 144 E HN 0.295 8.736 8.360 0.134 0.000 0.415 145 G N 0.063 108.794 108.800 -0.114 0.000 2.351 145 G HA2 0.120 4.014 3.960 -0.093 0.000 0.279 145 G HA3 0.120 4.200 3.960 -0.069 -0.161 0.279 145 G C -2.885 171.939 174.900 -0.127 0.000 1.297 145 G CA 0.550 45.590 45.100 -0.101 0.000 0.886 145 G HN 0.063 8.228 8.290 -0.209 0.000 0.493 146 L N 0.722 121.887 121.223 -0.096 0.000 2.352 146 L HA 0.391 4.668 4.340 -0.105 0.000 0.272 146 L C -0.219 176.604 176.870 -0.079 0.000 1.109 146 L CA -1.159 53.627 54.840 -0.090 0.000 0.952 146 L CB -0.575 41.440 42.059 -0.072 0.000 1.314 146 L HN -0.045 8.137 8.230 -0.081 0.000 0.427 147 I N -1.345 119.176 120.570 -0.081 0.000 2.379 147 I HA 0.015 4.245 4.170 -0.069 -0.100 0.290 147 I C -0.770 175.311 176.117 -0.060 0.000 1.063 147 I CA -0.209 61.050 61.300 -0.069 0.000 1.351 147 I CB 0.040 38.001 38.000 -0.064 0.000 1.410 147 I HN -0.286 7.867 8.210 -0.095 0.000 0.505 148 D N 9.000 129.368 120.400 -0.055 0.000 2.262 148 D HA 0.003 4.616 4.640 -0.044 0.000 0.212 148 D C -0.465 175.811 176.300 -0.041 0.000 0.964 148 D CA 1.080 55.053 54.000 -0.046 0.000 0.875 148 D CB 1.344 42.118 40.800 -0.042 0.000 0.996 148 D HN 0.674 8.895 8.370 -0.057 0.115 0.497 149 A N -1.001 121.792 122.820 -0.045 0.000 2.520 149 A HA 0.380 4.678 4.320 -0.037 0.000 0.298 149 A C -2.416 175.135 177.584 -0.055 0.000 1.051 149 A CA -0.204 51.808 52.037 -0.042 0.000 0.690 149 A CB 2.623 21.603 19.000 -0.034 0.000 1.281 149 A HN -0.004 8.116 8.150 -0.050 0.000 0.402 150 L N 2.779 123.966 121.223 -0.059 0.000 2.316 150 L HA 0.573 4.980 4.340 -0.110 -0.133 0.280 150 L C -0.617 176.200 176.870 -0.089 0.000 1.006 150 L CA -1.108 53.676 54.840 -0.095 0.000 0.836 150 L CB 0.903 42.900 42.059 -0.104 0.000 1.221 150 L HN 0.421 8.623 8.230 -0.046 0.000 0.418 151 V N 6.034 125.887 119.914 -0.101 0.000 2.378 151 V HA 0.223 4.340 4.120 -0.005 0.000 0.288 151 V C -1.644 174.430 176.094 -0.034 0.000 1.016 151 V CA -1.134 61.142 62.300 -0.040 0.000 0.840 151 V CB 1.683 33.499 31.823 -0.012 0.000 0.994 151 V HN 0.883 8.892 8.190 -0.122 0.108 0.431 152 Y N 9.210 129.516 120.300 0.011 0.000 2.419 152 Y HA 0.495 5.198 4.550 0.014 -0.144 0.328 152 Y C -1.487 174.420 175.900 0.012 0.000 1.162 152 Y CA -3.883 54.225 58.100 0.013 0.000 1.174 152 Y CB 0.772 39.240 38.460 0.013 0.000 1.228 152 Y HN 0.347 8.711 8.280 0.140 0.000 0.473 153 P HA 0.028 4.501 4.420 0.088 0.000 0.271 153 P C -1.243 176.091 177.300 0.057 0.000 1.216 153 P CA -0.298 62.864 63.100 0.102 0.000 0.771 153 P CB 0.395 32.139 31.700 0.073 0.000 0.864 154 L N 2.924 124.173 121.223 0.045 0.000 2.461 154 L HA -0.033 4.339 4.340 0.052 0.000 0.272 154 L C 0.066 176.918 176.870 -0.030 0.000 1.197 154 L CA -0.275 54.588 54.840 0.037 0.000 0.836 154 L CB 1.051 43.155 42.059 0.075 0.000 1.105 154 L HN -0.201 8.057 8.230 0.047 0.000 0.477 155 E N 3.292 123.450 120.200 -0.070 0.000 2.534 155 E HA -0.182 4.040 4.350 -0.214 0.000 0.264 155 E C -0.440 175.975 176.600 -0.308 0.000 0.981 155 E CA 0.260 56.521 56.400 -0.232 0.000 0.948 155 E CB 0.400 29.943 29.700 -0.261 0.000 0.934 155 E HN -0.045 8.313 8.360 -0.003 0.000 0.459 156 H N 4.156 123.145 119.070 -0.134 0.000 3.596 156 H HA -0.241 4.175 4.556 -0.235 0.000 0.231 156 H C -0.783 174.487 175.328 -0.096 0.000 1.234 156 H CA 0.186 56.147 56.048 -0.146 0.000 1.498 156 H CB -2.126 27.601 29.762 -0.058 0.000 1.668 156 H HN 0.248 8.240 8.280 -0.479 0.000 0.555 157 H N 1.464 120.474 119.070 -0.100 0.000 1.452 157 H HA -0.614 3.845 4.556 -0.162 0.000 0.090 157 H C 0.001 175.116 175.328 -0.356 0.000 0.670 157 H CA 2.679 58.633 56.048 -0.158 0.000 1.901 157 H CB -1.033 28.738 29.762 0.015 0.000 2.257 157 H HN 0.022 8.006 8.280 -0.493 0.000 0.961 158 H N -0.847 118.198 119.070 -0.042 0.000 1.452 158 H HA -0.558 4.017 4.556 0.031 0.000 0.090 158 H C 1.825 177.147 175.328 -0.009 0.000 0.613 158 H CA 2.306 58.313 56.048 -0.068 0.000 1.901 158 H CB -0.352 29.309 29.762 -0.168 0.000 2.257 158 H HN 0.196 8.637 8.280 0.267 0.000 0.961 159 H N -3.011 116.010 119.070 -0.082 0.000 4.912 159 H HA -0.278 4.577 4.556 0.037 -0.276 0.092 159 H C 0.394 175.640 175.328 -0.137 0.000 0.587 159 H CA 2.138 58.151 56.048 -0.059 0.000 1.168 159 H CB -1.289 28.495 29.762 0.037 0.000 0.574 159 H HN 0.248 8.825 8.280 -0.025 -0.312 0.652 160 H N -4.344 114.501 119.070 -0.374 0.000 3.415 160 H HA -0.396 3.988 4.556 -0.286 0.000 0.213 160 H C -1.555 173.762 175.328 -0.019 0.000 1.091 160 H CA 1.353 57.253 56.048 -0.247 0.000 1.182 160 H CB -0.929 28.710 29.762 -0.206 0.000 1.160 160 H HN -0.038 7.865 8.280 -0.378 0.150 0.319 161 H N 0.000 119.036 119.070 -0.057 0.000 0.000 161 H HA 0.000 4.486 4.556 -0.117 0.000 0.000 161 H CA 0.000 56.013 56.048 -0.058 0.000 0.000 161 H CB 0.000 29.753 29.762 -0.015 0.000 0.000 161 H HN 0.000 8.302 8.280 0.163 0.076 0.000