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 2guz_1_M DATA FIRST_RESID 98 DATA SEQUENCE GFLKGGFDPK MNSKEALQIL NLTENTLTKK KLKEVHRKIM LANHPDKGGS DATA SEQUENCE PFLATKINEA KDFLEKRGIS K 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 98 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 98 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 98 G C 0.000 174.794 174.900 -0.176 0.000 0.000 98 G CA 0.000 44.998 45.100 -0.170 0.000 0.000 99 F N 1.932 121.868 119.950 -0.023 0.000 2.369 99 F HA -0.076 4.451 4.527 0.000 0.000 0.425 99 F C 1.824 177.600 175.800 -0.039 0.000 0.929 99 F CA 0.198 58.179 58.000 -0.032 0.000 1.127 99 F CB 0.162 39.144 39.000 -0.030 0.000 0.883 99 F HN 0.294 8.594 8.300 -0.000 0.000 0.528 100 L N 4.433 125.700 121.223 0.073 0.000 2.605 100 L HA -0.133 4.206 4.340 -0.000 0.000 0.296 100 L C 0.771 177.658 176.870 0.029 0.000 1.255 100 L CA 0.332 55.185 54.840 0.021 0.000 0.879 100 L CB -0.079 41.970 42.059 -0.015 0.000 1.124 100 L HN 0.511 8.741 8.230 -0.000 0.000 0.507 101 K N 2.319 122.722 120.400 0.005 0.000 2.185 101 K HA 0.526 4.845 4.320 -0.000 0.000 0.271 101 K C 0.437 177.021 176.600 -0.027 0.000 1.013 101 K CA 0.480 56.766 56.287 -0.001 0.000 0.943 101 K CB 1.394 33.894 32.500 -0.000 0.000 0.998 101 K HN 0.860 9.110 8.250 -0.000 0.000 0.468 102 G N 0.662 109.444 108.800 -0.029 0.000 2.712 102 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.683 102 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.683 102 G C 0.087 174.937 174.900 -0.084 0.000 1.320 102 G CA -0.582 44.493 45.100 -0.042 0.000 0.847 102 G HN 0.768 9.058 8.290 -0.000 0.000 0.553 103 G N -1.207 107.557 108.800 -0.059 0.000 2.531 103 G HA2 0.664 4.623 3.960 -0.000 0.000 0.253 103 G HA3 0.664 4.623 3.960 -0.000 0.000 0.253 103 G C -0.199 174.612 174.900 -0.149 0.000 1.439 103 G CA -0.821 44.229 45.100 -0.082 0.000 1.056 103 G HN 0.733 9.023 8.290 -0.000 0.000 0.555 104 F N 0.805 120.797 119.950 0.070 0.000 2.412 104 F HA 0.198 4.725 4.527 -0.000 0.000 0.348 104 F C 0.739 176.557 175.800 0.031 0.000 1.102 104 F CA -0.468 57.557 58.000 0.042 0.000 1.196 104 F CB 0.793 39.831 39.000 0.063 0.000 1.144 104 F HN 0.181 8.481 8.300 -0.000 0.000 0.541 105 D N 4.717 125.221 120.400 0.174 0.000 2.443 105 D HA -0.042 4.598 4.640 -0.000 0.000 0.234 105 D C -1.249 175.117 176.300 0.109 0.000 1.172 105 D CA -0.784 53.272 54.000 0.093 0.000 0.878 105 D CB 0.307 41.129 40.800 0.037 0.000 1.204 105 D HN 0.268 8.638 8.370 -0.000 0.000 0.453 106 P HA -0.097 4.322 4.420 -0.000 0.000 0.218 106 P C 0.236 177.569 177.300 0.056 0.000 1.148 106 P CA 1.459 64.600 63.100 0.069 0.000 0.822 106 P CB 0.399 32.128 31.700 0.049 0.000 0.784 107 K N -0.696 119.726 120.400 0.036 0.000 2.427 107 K HA 0.369 4.689 4.320 -0.000 0.000 0.252 107 K C -0.486 176.095 176.600 -0.031 0.000 0.931 107 K CA -1.330 54.970 56.287 0.022 0.000 0.793 107 K CB 1.379 33.900 32.500 0.036 0.000 1.211 107 K HN -0.126 8.124 8.250 -0.000 0.000 0.426 108 M N 3.237 122.799 119.600 -0.063 0.000 2.248 108 M HA 0.060 4.540 4.480 -0.000 0.000 0.345 108 M C -0.301 175.702 176.300 -0.495 0.000 1.243 108 M CA 0.804 55.968 55.300 -0.228 0.000 1.090 108 M CB -0.149 32.347 32.600 -0.174 0.000 1.683 108 M HN 0.658 8.948 8.290 -0.000 0.000 0.450 109 N N 1.244 119.512 118.700 -0.720 0.000 2.902 109 N HA 0.512 5.252 4.740 -0.000 0.000 0.268 109 N C -0.326 174.659 175.510 -0.875 0.000 1.450 109 N CA -0.760 51.790 53.050 -0.834 0.000 0.819 109 N CB 0.804 39.141 38.487 -0.251 0.000 1.540 109 N HN 0.469 8.849 8.380 -0.000 0.000 0.545 110 S N -0.565 114.932 115.700 -0.337 0.000 2.368 110 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 110 S C 1.485 176.049 174.600 -0.060 0.000 1.029 110 S CA 1.209 59.397 58.200 -0.021 0.000 0.988 110 S CB -0.442 62.875 63.200 0.195 0.000 0.838 110 S HN 0.656 8.966 8.310 -0.000 0.000 0.462 111 K N 1.259 121.622 120.400 -0.062 0.000 2.097 111 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 111 K C 2.175 178.745 176.600 -0.050 0.000 1.050 111 K CA 1.464 57.729 56.287 -0.036 0.000 0.938 111 K CB -0.105 32.379 32.500 -0.027 0.000 0.718 111 K HN 0.414 8.664 8.250 -0.000 0.000 0.442 112 E N -0.137 120.011 120.200 -0.087 0.000 2.046 112 E HA -0.145 4.204 4.350 -0.000 0.000 0.190 112 E C 1.851 178.418 176.600 -0.056 0.000 0.982 112 E CA 0.910 57.272 56.400 -0.064 0.000 0.800 112 E CB -0.161 29.498 29.700 -0.067 0.000 0.756 112 E HN 0.406 8.766 8.360 -0.000 0.000 0.449 113 A N 1.185 123.928 122.820 -0.127 0.000 1.917 113 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 113 A C 2.205 179.789 177.584 0.001 0.000 1.182 113 A CA 1.418 53.413 52.037 -0.070 0.000 0.633 113 A CB -0.755 18.191 19.000 -0.091 0.000 0.819 113 A HN 0.329 8.479 8.150 -0.000 0.000 0.448 114 L N -0.951 120.273 121.223 0.002 0.000 2.093 114 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 114 L C 2.911 179.791 176.870 0.016 0.000 1.085 114 L CA 1.353 56.205 54.840 0.021 0.000 0.755 114 L CB -0.570 41.503 42.059 0.023 0.000 0.904 114 L HN 0.463 8.693 8.230 -0.000 0.000 0.435 115 Q N -0.004 119.799 119.800 0.005 0.000 2.084 115 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 115 Q C 2.392 178.405 176.000 0.022 0.000 0.978 115 Q CA 1.488 57.295 55.803 0.007 0.000 0.844 115 Q CB -0.154 28.580 28.738 -0.007 0.000 0.898 115 Q HN 0.556 8.826 8.270 -0.000 0.000 0.426 116 I N 0.655 121.248 120.570 0.038 0.000 2.208 116 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 116 I C 1.808 177.955 176.117 0.050 0.000 1.097 116 I CA 1.208 62.547 61.300 0.066 0.000 1.363 116 I CB -0.056 37.996 38.000 0.087 0.000 1.051 116 I HN 0.172 8.382 8.210 -0.000 0.000 0.413 117 L N -0.063 121.186 121.223 0.045 0.000 2.628 117 L HA 0.114 4.454 4.340 -0.000 0.000 0.229 117 L C 0.658 177.550 176.870 0.037 0.000 1.137 117 L CA 0.071 54.940 54.840 0.048 0.000 0.909 117 L CB -0.579 41.517 42.059 0.062 0.000 1.137 117 L HN 0.391 8.621 8.230 -0.000 0.000 0.470 118 N N 1.231 119.948 118.700 0.029 0.000 2.738 118 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 118 N C -0.605 174.917 175.510 0.021 0.000 1.047 118 N CA 0.036 53.099 53.050 0.021 0.000 0.707 118 N CB -0.475 38.023 38.487 0.019 0.000 0.937 118 N HN 0.306 8.686 8.380 -0.000 0.000 0.545 119 L N -0.231 121.006 121.223 0.023 0.000 2.279 119 L HA 0.630 4.969 4.340 -0.000 0.000 0.262 119 L C 0.745 177.626 176.870 0.019 0.000 1.019 119 L CA -0.657 54.197 54.840 0.023 0.000 0.823 119 L CB 2.075 44.153 42.059 0.031 0.000 1.358 119 L HN 0.188 8.418 8.230 -0.000 0.000 0.432 120 T N -4.390 110.175 114.554 0.018 0.000 2.907 120 T HA 0.313 4.662 4.350 -0.000 0.000 0.290 120 T C 0.550 175.263 174.700 0.021 0.000 1.066 120 T CA -0.770 61.340 62.100 0.016 0.000 1.012 120 T CB 1.843 70.718 68.868 0.011 0.000 1.184 120 T HN 0.480 8.720 8.240 -0.000 0.000 0.522 121 E N 0.914 121.127 120.200 0.022 0.000 2.118 121 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 121 E C 1.739 178.351 176.600 0.019 0.000 0.992 121 E CA 1.255 57.670 56.400 0.024 0.000 0.804 121 E CB -0.362 29.353 29.700 0.024 0.000 0.741 121 E HN 0.557 8.917 8.360 -0.000 0.000 0.458 122 N N 0.238 118.947 118.700 0.015 0.000 2.069 122 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 122 N C 1.933 177.451 175.510 0.013 0.000 1.031 122 N CA 2.128 55.185 53.050 0.012 0.000 0.852 122 N CB -0.624 37.869 38.487 0.009 0.000 1.018 122 N HN 0.329 8.709 8.380 -0.000 0.000 0.423 123 T N -1.625 112.938 114.554 0.015 0.000 3.100 123 T HA 0.149 4.499 4.350 -0.000 0.000 0.253 123 T C 0.928 175.639 174.700 0.018 0.000 1.118 123 T CA -0.246 61.863 62.100 0.015 0.000 1.058 123 T CB -0.030 68.847 68.868 0.015 0.000 0.953 123 T HN 0.049 8.289 8.240 -0.000 0.000 0.515 124 L N 2.093 123.328 121.223 0.021 0.000 2.410 124 L HA 0.414 4.754 4.340 -0.000 0.000 0.273 124 L C -0.694 176.187 176.870 0.019 0.000 1.152 124 L CA 0.685 55.540 54.840 0.025 0.000 0.855 124 L CB 0.722 42.800 42.059 0.031 0.000 1.129 124 L HN 0.247 8.477 8.230 -0.000 0.000 0.463 125 T N 3.732 118.297 114.554 0.018 0.000 2.885 125 T HA 0.179 4.529 4.350 -0.000 0.000 0.322 125 T C 0.603 175.311 174.700 0.012 0.000 1.387 125 T CA -0.686 61.422 62.100 0.013 0.000 1.041 125 T CB 1.980 70.856 68.868 0.013 0.000 1.287 125 T HN 0.622 8.862 8.240 -0.000 0.000 0.491 126 K N 1.038 121.442 120.400 0.007 0.000 2.074 126 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 126 K C 2.068 178.674 176.600 0.011 0.000 1.048 126 K CA 1.451 57.741 56.287 0.005 0.000 0.926 126 K CB 0.005 32.505 32.500 -0.001 0.000 0.713 126 K HN 0.413 8.663 8.250 -0.000 0.000 0.444 127 K N 1.357 121.765 120.400 0.012 0.000 2.057 127 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 127 K C 2.151 178.765 176.600 0.022 0.000 1.049 127 K CA 1.532 57.828 56.287 0.015 0.000 0.931 127 K CB 0.060 32.568 32.500 0.013 0.000 0.714 127 K HN -0.159 8.091 8.250 -0.000 0.000 0.440 128 K N 0.840 121.253 120.400 0.022 0.000 2.076 128 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 128 K C 1.967 178.589 176.600 0.037 0.000 1.051 128 K CA 0.763 57.066 56.287 0.027 0.000 0.949 128 K CB -0.495 32.019 32.500 0.023 0.000 0.726 128 K HN 0.136 8.386 8.250 -0.000 0.000 0.443 129 L N 1.782 123.026 121.223 0.036 0.000 2.021 129 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 129 L C 2.159 179.070 176.870 0.068 0.000 1.074 129 L CA 2.122 56.989 54.840 0.046 0.000 0.760 129 L CB -0.740 41.335 42.059 0.026 0.000 0.889 129 L HN 0.288 8.518 8.230 -0.000 0.000 0.433 130 K N -0.779 119.652 120.400 0.052 0.000 2.063 130 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 130 K C 2.165 178.823 176.600 0.096 0.000 1.048 130 K CA 1.806 58.137 56.287 0.073 0.000 0.928 130 K CB -0.278 32.249 32.500 0.045 0.000 0.713 130 K HN 0.558 8.808 8.250 -0.000 0.000 0.442 131 E N 0.389 120.628 120.200 0.064 0.000 2.031 131 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 131 E C 1.937 178.568 176.600 0.051 0.000 0.994 131 E CA 1.838 58.268 56.400 0.050 0.000 0.800 131 E CB 0.046 29.766 29.700 0.034 0.000 0.752 131 E HN 0.321 8.681 8.360 -0.000 0.000 0.447 132 V N -1.015 118.936 119.914 0.061 0.000 2.719 132 V HA -0.123 3.997 4.120 -0.000 0.000 0.252 132 V C 2.516 178.645 176.094 0.059 0.000 1.065 132 V CA 1.910 64.240 62.300 0.050 0.000 1.086 132 V CB -0.599 31.253 31.823 0.048 0.000 0.700 132 V HN 0.360 8.550 8.190 -0.000 0.000 0.467 133 H N 1.512 120.588 119.070 0.011 0.000 2.357 133 H HA -0.119 4.436 4.556 -0.000 0.000 0.301 133 H C 2.463 177.796 175.328 0.008 0.000 1.082 133 H CA 2.105 58.157 56.048 0.006 0.000 1.342 133 H CB 0.009 29.773 29.762 0.004 0.000 1.389 133 H HN 0.447 8.727 8.280 -0.000 0.000 0.511 134 R N 0.983 121.450 120.500 -0.056 0.000 2.083 134 R HA -0.125 4.214 4.340 -0.000 0.000 0.237 134 R C 2.443 178.684 176.300 -0.098 0.000 1.137 134 R CA 1.783 57.825 56.100 -0.097 0.000 0.951 134 R CB 0.011 30.319 30.300 0.012 0.000 0.851 134 R HN 0.295 8.565 8.270 -0.000 0.000 0.434 135 K N 0.003 120.375 120.400 -0.048 0.000 2.026 135 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 135 K C 2.135 178.707 176.600 -0.046 0.000 1.048 135 K CA 1.757 58.026 56.287 -0.030 0.000 0.929 135 K CB -0.118 32.378 32.500 -0.007 0.000 0.713 135 K HN 0.265 8.515 8.250 -0.000 0.000 0.439 136 I N 0.236 120.767 120.570 -0.066 0.000 2.406 136 I HA -0.195 3.974 4.170 -0.000 0.000 0.249 136 I C 2.399 178.456 176.117 -0.100 0.000 1.122 136 I CA 0.450 61.715 61.300 -0.059 0.000 1.431 136 I CB -0.025 37.955 38.000 -0.033 0.000 1.087 136 I HN 0.153 8.363 8.210 -0.000 0.000 0.424 137 M N 0.897 120.371 119.600 -0.211 0.000 2.117 137 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 137 M C 2.063 178.313 176.300 -0.085 0.000 1.065 137 M CA 1.923 57.085 55.300 -0.230 0.000 1.114 137 M CB -0.545 31.794 32.600 -0.436 0.000 1.361 137 M HN 0.119 8.409 8.290 -0.000 0.000 0.408 138 L N -0.761 120.433 121.223 -0.048 0.000 2.093 138 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 138 L C 2.410 179.303 176.870 0.038 0.000 1.085 138 L CA 0.977 55.839 54.840 0.037 0.000 0.755 138 L CB -0.881 41.185 42.059 0.012 0.000 0.904 138 L HN 0.403 8.633 8.230 -0.000 0.000 0.435 139 A N 0.140 122.964 122.820 0.007 0.000 1.933 139 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 139 A C 1.748 179.347 177.584 0.025 0.000 1.175 139 A CA 2.057 54.102 52.037 0.014 0.000 0.628 139 A CB -0.567 18.436 19.000 0.005 0.000 0.814 139 A HN 0.486 8.636 8.150 -0.000 0.000 0.444 140 N N -1.566 117.142 118.700 0.013 0.000 2.270 140 N HA 0.119 4.859 4.740 -0.000 0.000 0.198 140 N C 0.062 175.589 175.510 0.029 0.000 1.117 140 N CA -0.132 52.924 53.050 0.010 0.000 0.845 140 N CB -0.107 38.367 38.487 -0.022 0.000 0.980 140 N HN 0.686 9.066 8.380 -0.000 0.000 0.486 141 H N 0.568 119.624 119.070 -0.024 0.000 2.886 141 H HA 0.051 4.607 4.556 -0.000 0.000 0.329 141 H C -1.524 173.800 175.328 -0.006 0.000 1.044 141 H CA -1.568 54.468 56.048 -0.020 0.000 1.456 141 H CB 1.167 30.915 29.762 -0.023 0.000 1.464 141 H HN 0.046 8.326 8.280 -0.000 0.000 0.573 142 P HA -0.110 4.310 4.420 -0.000 0.000 0.225 142 P C 0.447 177.860 177.300 0.189 0.000 1.148 142 P CA 0.856 64.054 63.100 0.164 0.000 0.779 142 P CB 0.341 32.095 31.700 0.090 0.000 0.780 143 D N -0.318 120.250 120.400 0.280 0.000 2.312 143 D HA -0.052 4.588 4.640 -0.000 0.000 0.211 143 D C 0.949 177.251 176.300 0.003 0.000 0.964 143 D CA 0.941 54.969 54.000 0.046 0.000 0.877 143 D CB -0.201 40.506 40.800 -0.155 0.000 0.924 143 D HN 0.272 8.642 8.370 -0.000 0.000 0.515 144 K N -0.506 119.916 120.400 0.036 0.000 2.576 144 K HA 0.360 4.679 4.320 -0.000 0.000 0.209 144 K C 0.845 177.466 176.600 0.034 0.000 1.049 144 K CA 0.130 56.428 56.287 0.018 0.000 1.140 144 K CB 1.120 33.628 32.500 0.015 0.000 0.871 144 K HN 0.043 8.293 8.250 -0.000 0.000 0.479 145 G N 0.710 109.535 108.800 0.042 0.000 2.194 145 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.236 145 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.236 145 G C 0.520 175.447 174.900 0.045 0.000 0.987 145 G CA -0.323 44.800 45.100 0.037 0.000 0.635 145 G HN 0.518 8.808 8.290 -0.000 0.000 0.520 146 G N 0.184 109.020 108.800 0.060 0.000 2.614 146 G HA2 0.495 4.454 3.960 -0.000 0.000 0.239 146 G HA3 0.495 4.454 3.960 -0.000 0.000 0.239 146 G C 0.502 175.433 174.900 0.051 0.000 1.240 146 G CA 1.095 46.227 45.100 0.054 0.000 0.842 146 G HN 1.512 9.802 8.290 -0.000 0.000 0.584 147 S N 1.518 117.249 115.700 0.051 0.000 2.465 147 S HA 0.347 4.816 4.470 -0.000 0.000 0.279 147 S C -1.102 173.537 174.600 0.064 0.000 1.201 147 S CA -1.217 57.025 58.200 0.071 0.000 1.053 147 S CB 1.607 64.870 63.200 0.104 0.000 0.953 147 S HN 0.253 8.563 8.310 -0.000 0.000 0.488 148 P HA -0.070 4.350 4.420 -0.000 0.000 0.216 148 P C 1.029 178.375 177.300 0.078 0.000 1.150 148 P CA 0.942 64.074 63.100 0.054 0.000 0.837 148 P CB -0.035 31.703 31.700 0.063 0.000 0.786 149 F N -0.237 119.684 119.950 -0.048 0.000 2.234 149 F HA -0.119 4.407 4.527 -0.000 0.000 0.299 149 F C 1.865 177.589 175.800 -0.126 0.000 1.087 149 F CA 1.022 58.971 58.000 -0.084 0.000 1.340 149 F CB -0.372 38.592 39.000 -0.060 0.000 1.031 149 F HN -0.243 8.057 8.300 -0.000 0.000 0.500 150 L N -0.074 121.064 121.223 -0.140 0.000 2.056 150 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 150 L C 2.859 179.590 176.870 -0.232 0.000 1.078 150 L CA 1.024 55.729 54.840 -0.224 0.000 0.749 150 L CB -1.111 40.939 42.059 -0.016 0.000 0.901 150 L HN 0.224 8.454 8.230 -0.000 0.000 0.433 151 A N -0.374 122.354 122.820 -0.153 0.000 1.908 151 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 151 A C 2.356 179.839 177.584 -0.168 0.000 1.181 151 A CA 2.401 54.345 52.037 -0.154 0.000 0.627 151 A CB -0.931 17.975 19.000 -0.157 0.000 0.818 151 A HN 0.374 8.524 8.150 -0.000 0.000 0.445 152 T N 0.086 114.521 114.554 -0.199 0.000 2.652 152 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 152 T C 1.977 176.508 174.700 -0.281 0.000 1.039 152 T CA 1.659 63.639 62.100 -0.200 0.000 1.153 152 T CB -0.177 68.597 68.868 -0.156 0.000 0.863 152 T HN 0.335 8.575 8.240 -0.000 0.000 0.428 153 K N 0.787 120.884 120.400 -0.505 0.000 2.147 153 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 153 K C 2.168 178.612 176.600 -0.260 0.000 1.049 153 K CA 0.860 56.816 56.287 -0.552 0.000 0.936 153 K CB -0.608 31.223 32.500 -1.115 0.000 0.722 153 K HN 0.425 8.675 8.250 -0.000 0.000 0.446 154 I N 1.473 121.942 120.570 -0.168 0.000 2.233 154 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 154 I C 1.845 177.998 176.117 0.059 0.000 1.093 154 I CA 0.921 62.203 61.300 -0.030 0.000 1.380 154 I CB -0.284 37.694 38.000 -0.035 0.000 1.067 154 I HN 0.124 8.334 8.210 -0.000 0.000 0.413 155 N N 0.824 119.545 118.700 0.035 0.000 2.120 155 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 155 N C 1.723 177.223 175.510 -0.016 0.000 1.024 155 N CA 1.331 54.405 53.050 0.040 0.000 0.852 155 N CB -0.271 38.225 38.487 0.014 0.000 1.003 155 N HN 0.460 8.840 8.380 -0.000 0.000 0.424 156 E N 0.818 120.992 120.200 -0.044 0.000 2.077 156 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 156 E C 1.985 178.603 176.600 0.031 0.000 0.989 156 E CA 1.068 57.455 56.400 -0.022 0.000 0.800 156 E CB -0.086 29.570 29.700 -0.074 0.000 0.746 156 E HN 0.348 8.708 8.360 -0.000 0.000 0.452 157 A N 1.938 124.762 122.820 0.005 0.000 1.883 157 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 157 A C 2.100 179.737 177.584 0.087 0.000 1.186 157 A CA 1.781 53.843 52.037 0.041 0.000 0.624 157 A CB -0.430 18.586 19.000 0.026 0.000 0.822 157 A HN 0.084 8.234 8.150 -0.000 0.000 0.444 158 K N -0.648 119.774 120.400 0.037 0.000 2.025 158 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 158 K C 1.244 177.826 176.600 -0.029 0.000 1.049 158 K CA 1.678 57.947 56.287 -0.030 0.000 0.933 158 K CB -0.297 32.057 32.500 -0.243 0.000 0.714 158 K HN 0.372 8.622 8.250 -0.000 0.000 0.438 159 D N 0.288 120.671 120.400 -0.028 0.000 2.178 159 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 159 D C 1.677 177.988 176.300 0.017 0.000 0.974 159 D CA 0.767 54.752 54.000 -0.025 0.000 0.841 159 D CB -0.290 40.496 40.800 -0.023 0.000 0.953 159 D HN 0.220 8.590 8.370 -0.000 0.000 0.478 160 F N 1.300 121.223 119.950 -0.045 0.000 2.126 160 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 160 F C 2.088 177.873 175.800 -0.025 0.000 1.096 160 F CA 1.282 59.265 58.000 -0.029 0.000 1.255 160 F CB -0.079 38.910 39.000 -0.019 0.000 0.997 160 F HN -0.116 8.184 8.300 -0.000 0.000 0.479 161 L N -0.463 120.847 121.223 0.144 0.000 2.209 161 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 161 L C 2.330 179.182 176.870 -0.030 0.000 1.094 161 L CA 0.888 55.779 54.840 0.084 0.000 0.790 161 L CB -0.704 41.433 42.059 0.130 0.000 0.932 161 L HN 0.106 8.336 8.230 -0.000 0.000 0.447 162 E N 0.534 120.709 120.200 -0.042 0.000 2.058 162 E HA -0.296 4.053 4.350 -0.000 0.000 0.194 162 E C 2.114 178.657 176.600 -0.095 0.000 0.997 162 E CA 1.487 57.849 56.400 -0.063 0.000 0.801 162 E CB 0.018 29.678 29.700 -0.066 0.000 0.746 162 E HN 0.308 8.668 8.360 -0.000 0.000 0.450 163 K N 0.968 121.283 120.400 -0.141 0.000 2.025 163 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 163 K C 2.316 178.789 176.600 -0.213 0.000 1.049 163 K CA 0.987 57.168 56.287 -0.176 0.000 0.933 163 K CB -0.022 32.349 32.500 -0.215 0.000 0.714 163 K HN -0.088 8.162 8.250 -0.000 0.000 0.438 164 R N 0.070 120.379 120.500 -0.318 0.000 2.096 164 R HA -0.100 4.240 4.340 -0.000 0.000 0.240 164 R C 0.209 176.430 176.300 -0.132 0.000 1.139 164 R CA 1.545 57.480 56.100 -0.275 0.000 0.952 164 R CB -0.311 29.796 30.300 -0.322 0.000 0.854 164 R HN 0.466 8.736 8.270 -0.000 0.000 0.436 165 G N -1.311 107.432 108.800 -0.095 0.000 2.629 165 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 165 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 165 G C 0.136 175.023 174.900 -0.023 0.000 1.232 165 G CA -0.405 44.665 45.100 -0.051 0.000 0.803 165 G HN 0.051 8.341 8.290 -0.000 0.000 0.638 166 I N 0.584 121.147 120.570 -0.012 0.000 2.208 166 I HA -0.043 4.127 4.170 -0.000 0.000 0.245 166 I C 1.898 178.019 176.117 0.007 0.000 1.097 166 I CA 1.652 62.953 61.300 0.002 0.000 1.363 166 I CB -1.383 36.618 38.000 0.001 0.000 1.051 166 I HN 0.473 8.683 8.210 -0.000 0.000 0.413 167 S N 1.681 117.381 115.700 0.001 0.000 2.475 167 S HA 0.215 4.685 4.470 -0.000 0.000 0.281 167 S C 0.401 175.004 174.600 0.005 0.000 1.198 167 S CA -0.594 57.609 58.200 0.005 0.000 1.063 167 S CB 1.908 65.108 63.200 0.001 0.000 0.972 167 S HN 0.169 8.479 8.310 -0.000 0.000 0.486 168 K N 0.000 120.409 120.400 0.015 0.000 0.000 168 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 168 K CA 0.000 56.301 56.287 0.023 0.000 0.000 168 K CB 0.000 32.521 32.500 0.034 0.000 0.000 168 K HN 0.000 8.250 8.250 -0.000 0.000 0.000