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 2kuh_1_A DATA FIRST_RESID 82 DATA SEQUENCE EEEIREAFRV FDKDGNGYIS AAELRHVMTN LGEKLTDEEV DEMIREADID DATA SEQUENCE GDGQVNYEEF VQMMTAK 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 82 E HA 0.000 4.359 4.350 0.014 0.000 0.291 82 E C 0.000 176.610 176.600 0.016 0.000 1.382 82 E CA 0.000 56.413 56.400 0.022 0.000 0.976 82 E CB 0.000 29.715 29.700 0.026 0.000 0.812 83 E N 1.717 121.918 120.200 0.002 0.000 2.150 83 E HA -0.354 4.035 4.350 -0.024 -0.053 0.193 83 E C 1.287 177.874 176.600 -0.022 0.000 0.985 83 E CA 3.047 59.437 56.400 -0.017 0.000 0.814 83 E CB -0.104 29.582 29.700 -0.023 0.000 0.752 83 E HN 0.426 8.787 8.360 0.002 0.000 0.466 84 E N -0.397 119.805 120.200 0.003 0.000 2.033 84 E HA -0.289 4.060 4.350 -0.001 0.000 0.199 84 E C 2.807 179.427 176.600 0.034 0.000 1.011 84 E CA 3.086 59.496 56.400 0.017 0.000 0.815 84 E CB -0.659 29.066 29.700 0.041 0.000 0.755 84 E HN 0.562 8.928 8.360 0.009 0.000 0.451 85 I N -6.957 113.659 120.570 0.076 0.000 2.233 85 I HA -0.251 4.056 4.170 0.228 0.000 0.243 85 I C 1.800 177.993 176.117 0.126 0.000 1.093 85 I CA 2.974 64.366 61.300 0.153 0.000 1.380 85 I CB -0.374 37.726 38.000 0.168 0.000 1.067 85 I HN -0.452 7.797 8.210 0.065 0.000 0.413 86 R N -0.127 120.416 120.500 0.072 0.000 2.052 86 R HA -0.194 4.225 4.340 0.131 0.000 0.226 86 R C 2.269 178.556 176.300 -0.022 0.000 1.145 86 R CA 2.640 58.777 56.100 0.062 0.000 0.952 86 R CB -0.863 29.459 30.300 0.037 0.000 0.847 86 R HN 0.208 8.511 8.270 0.055 0.000 0.431 87 E N -0.299 119.855 120.200 -0.077 0.000 2.077 87 E HA -0.229 4.043 4.350 -0.130 0.000 0.193 87 E C 2.054 178.489 176.600 -0.274 0.000 0.989 87 E CA 2.828 59.146 56.400 -0.138 0.000 0.800 87 E CB -0.283 29.360 29.700 -0.096 0.000 0.746 87 E HN -0.087 8.111 8.360 -0.050 0.131 0.452 88 A N -0.971 121.636 122.820 -0.354 0.000 1.933 88 A HA -0.286 3.698 4.320 -0.561 0.000 0.218 88 A C 1.596 178.248 177.584 -1.553 0.000 1.175 88 A CA 3.135 54.703 52.037 -0.782 0.000 0.628 88 A CB -0.880 17.719 19.000 -0.668 0.000 0.814 88 A HN 0.285 8.300 8.150 -0.225 0.000 0.444 89 F N -0.033 119.246 119.950 -1.119 0.000 2.192 89 F HA -0.403 3.677 4.527 -0.744 0.000 0.301 89 F C 1.249 176.793 175.800 -0.426 0.000 1.079 89 F CA 3.119 60.684 58.000 -0.725 0.000 1.303 89 F CB 0.204 38.943 39.000 -0.434 0.000 1.024 89 F HN -0.426 7.464 8.300 -0.416 0.161 0.494 90 R N -0.631 119.614 120.500 -0.424 0.000 2.092 90 R HA -0.371 3.715 4.340 -0.423 0.000 0.231 90 R C 1.873 177.983 176.300 -0.317 0.000 1.119 90 R CA 3.417 59.300 56.100 -0.361 0.000 0.970 90 R CB -0.227 29.947 30.300 -0.210 0.000 0.864 90 R HN -0.072 7.755 8.270 -0.314 0.254 0.440 91 V N -1.332 118.405 119.914 -0.295 0.000 2.626 91 V HA -0.395 3.687 4.120 -0.062 0.000 0.252 91 V C 1.938 178.098 176.094 0.111 0.000 1.067 91 V CA 3.396 65.639 62.300 -0.094 0.000 1.081 91 V CB -0.006 31.788 31.823 -0.049 0.000 0.686 91 V HN -0.199 7.658 8.190 -0.401 0.092 0.468 92 F N -1.652 118.203 119.950 -0.158 0.000 2.075 92 F HA -0.207 4.439 4.527 0.198 0.000 0.297 92 F C 1.628 177.307 175.800 -0.202 0.000 1.113 92 F CA -0.803 57.133 58.000 -0.107 0.000 1.218 92 F CB -0.596 38.268 39.000 -0.227 0.000 0.984 92 F HN -0.080 7.746 8.300 -0.414 0.226 0.472 93 D N -1.088 119.096 120.400 -0.361 0.000 2.551 93 D HA -0.021 4.833 4.640 -0.177 -0.319 0.223 93 D C -0.087 176.108 176.300 -0.175 0.000 1.144 93 D CA -0.952 52.861 54.000 -0.312 0.000 1.025 93 D CB -1.105 39.386 40.800 -0.515 0.000 1.085 93 D HN -0.264 7.700 8.370 -0.677 0.000 0.506 94 K N 4.417 124.765 120.400 -0.086 0.000 2.152 94 K HA -0.257 4.028 4.320 -0.059 0.000 0.206 94 K C 0.571 177.126 176.600 -0.075 0.000 1.048 94 K CA 1.934 58.176 56.287 -0.076 0.000 0.933 94 K CB 0.084 32.520 32.500 -0.107 0.000 0.721 94 K HN -0.230 8.068 8.250 -0.056 -0.082 0.447 95 D N -6.011 114.348 120.400 -0.069 0.000 2.346 95 D HA -0.025 4.587 4.640 -0.046 0.000 0.206 95 D C 0.761 177.028 176.300 -0.055 0.000 1.001 95 D CA -0.203 53.767 54.000 -0.049 0.000 0.871 95 D CB 0.091 40.877 40.800 -0.025 0.000 0.943 95 D HN -0.400 7.903 8.370 -0.070 0.026 0.518 96 G N 0.045 108.791 108.800 -0.090 0.000 2.179 96 G HA2 -0.317 3.625 3.960 -0.159 0.000 0.257 96 G HA3 -0.317 3.586 3.960 -0.095 0.000 0.257 96 G C 0.393 175.252 174.900 -0.068 0.000 1.010 96 G CA 0.797 45.833 45.100 -0.106 0.000 0.736 96 G HN -0.486 7.785 8.290 -0.108 -0.046 0.513 97 N N -1.165 117.521 118.700 -0.024 0.000 2.585 97 N HA -0.361 4.409 4.740 0.049 0.000 0.188 97 N C 0.726 176.228 175.510 -0.012 0.000 1.102 97 N CA 0.536 53.617 53.050 0.053 0.000 0.920 97 N CB -0.028 38.546 38.487 0.145 0.000 0.963 97 N HN -0.495 8.228 8.380 -0.028 -0.359 0.447 98 G N -1.670 107.043 108.800 -0.144 0.000 2.320 98 G HA2 -0.424 3.400 3.960 -0.226 0.000 0.242 98 G HA3 -0.424 3.171 3.960 -0.608 0.000 0.242 98 G C -1.920 172.732 174.900 -0.413 0.000 1.033 98 G CA 0.754 45.635 45.100 -0.365 0.000 0.620 98 G HN 0.185 8.670 8.290 -0.106 -0.259 0.517 99 Y N -1.514 118.849 120.300 0.104 0.000 2.446 99 Y HA 0.170 4.830 4.550 0.183 0.000 0.338 99 Y C -0.920 175.066 175.900 0.142 0.000 1.055 99 Y CA -1.172 57.009 58.100 0.136 0.000 1.101 99 Y CB 2.301 40.817 38.460 0.093 0.000 1.221 99 Y HN -0.942 7.317 8.280 0.116 0.090 0.460 100 I N 2.628 123.412 120.570 0.356 0.000 2.377 100 I HA 0.263 4.786 4.170 0.233 -0.213 0.293 100 I C -1.105 175.154 176.117 0.237 0.000 0.987 100 I CA -2.140 59.340 61.300 0.301 0.000 1.185 100 I CB 1.462 39.723 38.000 0.434 0.000 1.341 100 I HN 0.640 9.089 8.210 0.399 0.000 0.455 101 S N 5.198 121.003 115.700 0.175 0.000 2.690 101 S HA 0.304 4.852 4.470 0.130 0.000 0.291 101 S C 0.701 175.374 174.600 0.122 0.000 1.138 101 S CA -2.517 55.761 58.200 0.129 0.000 1.013 101 S CB 2.453 65.705 63.200 0.087 0.000 1.053 101 S HN -0.293 8.262 8.310 0.165 -0.145 0.539 102 A N 5.001 127.875 122.820 0.091 0.000 1.927 102 A HA -0.365 4.001 4.320 0.078 0.000 0.220 102 A C 1.298 178.921 177.584 0.065 0.000 1.185 102 A CA 3.472 55.552 52.037 0.072 0.000 0.639 102 A CB -0.549 18.480 19.000 0.048 0.000 0.820 102 A HN 0.778 8.976 8.150 0.081 0.000 0.451 103 A N -3.256 119.599 122.820 0.057 0.000 1.940 103 A HA -0.363 3.981 4.320 0.041 0.000 0.219 103 A C 2.047 179.673 177.584 0.070 0.000 1.176 103 A CA 2.805 54.872 52.037 0.050 0.000 0.631 103 A CB -0.574 18.446 19.000 0.034 0.000 0.814 103 A HN -0.406 7.756 8.150 0.057 0.023 0.446 104 E N -1.137 119.118 120.200 0.091 0.000 2.208 104 E HA -0.263 4.171 4.350 0.139 0.000 0.193 104 E C 1.961 178.647 176.600 0.142 0.000 0.988 104 E CA 2.299 58.777 56.400 0.130 0.000 0.828 104 E CB 0.078 29.859 29.700 0.134 0.000 0.763 104 E HN -0.373 7.907 8.360 0.094 0.136 0.478 105 L N 0.804 122.105 121.223 0.130 0.000 1.990 105 L HA -0.421 4.003 4.340 0.140 0.000 0.213 105 L C 1.572 178.447 176.870 0.010 0.000 1.072 105 L CA 3.577 58.471 54.840 0.090 0.000 0.755 105 L CB -0.857 41.244 42.059 0.070 0.000 0.889 105 L HN 0.376 8.496 8.230 0.131 0.189 0.432 106 R N -2.010 118.506 120.500 0.027 0.000 2.139 106 R HA -0.512 3.818 4.340 -0.017 0.000 0.243 106 R C 1.958 178.271 176.300 0.021 0.000 1.145 106 R CA 3.638 59.745 56.100 0.012 0.000 0.976 106 R CB -0.448 29.868 30.300 0.027 0.000 0.866 106 R HN 0.071 8.368 8.270 0.044 0.000 0.449 107 H N 0.228 119.261 119.070 -0.061 0.000 2.290 107 H HA -0.258 4.266 4.556 -0.053 0.000 0.298 107 H C 2.040 177.243 175.328 -0.207 0.000 1.087 107 H CA 3.087 59.084 56.048 -0.085 0.000 1.291 107 H CB 0.446 30.180 29.762 -0.046 0.000 1.369 107 H HN -0.555 7.625 8.280 0.130 0.178 0.492 108 V N -1.310 118.310 119.914 -0.490 0.000 2.392 108 V HA -0.560 2.583 4.120 -1.627 0.000 0.249 108 V C 1.991 177.780 176.094 -0.508 0.000 1.059 108 V CA 3.834 65.553 62.300 -0.969 0.000 1.051 108 V CB -0.107 31.140 31.823 -0.960 0.000 0.658 108 V HN 0.254 8.259 8.190 -0.201 0.065 0.455 109 M N -0.825 118.617 119.600 -0.263 0.000 2.117 109 M HA -0.270 4.125 4.480 -0.141 0.000 0.262 109 M C 2.709 178.935 176.300 -0.123 0.000 1.065 109 M CA 1.163 56.373 55.300 -0.150 0.000 1.114 109 M CB -2.061 30.488 32.600 -0.086 0.000 1.361 109 M HN 0.634 8.599 8.290 -0.206 0.201 0.408 110 T N 1.125 115.603 114.554 -0.126 0.000 2.720 110 T HA -0.364 3.961 4.350 -0.042 0.000 0.268 110 T C 2.839 177.479 174.700 -0.101 0.000 1.037 110 T CA 4.539 66.590 62.100 -0.082 0.000 1.144 110 T CB -0.647 68.210 68.868 -0.019 0.000 0.864 110 T HN 0.181 8.137 8.240 -0.139 0.201 0.444 111 N N 2.018 120.595 118.700 -0.205 0.000 2.166 111 N HA -0.231 4.486 4.740 -0.037 0.000 0.186 111 N C 1.840 177.339 175.510 -0.018 0.000 1.019 111 N CA 2.504 55.498 53.050 -0.093 0.000 0.856 111 N CB 0.065 38.514 38.487 -0.064 0.000 0.993 111 N HN -0.079 8.002 8.380 -0.366 0.079 0.426 112 L N -3.591 117.595 121.223 -0.061 0.000 2.549 112 L HA -0.166 4.190 4.340 0.027 0.000 0.229 112 L C 0.782 177.645 176.870 -0.011 0.000 1.158 112 L CA 0.727 55.557 54.840 -0.018 0.000 0.842 112 L CB -0.690 41.342 42.059 -0.045 0.000 0.952 112 L HN 0.052 7.987 8.230 -0.144 0.208 0.452 113 G N -1.788 107.001 108.800 -0.019 0.000 2.420 113 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.221 113 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.221 113 G C -0.444 174.447 174.900 -0.014 0.000 1.117 113 G CA 0.169 45.264 45.100 -0.008 0.000 0.657 113 G HN -0.348 7.716 8.290 -0.036 0.204 0.512 114 E N 3.576 123.763 120.200 -0.022 0.000 2.115 114 E HA 0.107 4.449 4.350 -0.014 0.000 0.282 114 E C -1.149 175.435 176.600 -0.027 0.000 0.987 114 E CA -1.510 54.878 56.400 -0.021 0.000 0.797 114 E CB 0.627 30.314 29.700 -0.021 0.000 1.086 114 E HN -0.212 8.017 8.360 -0.027 0.116 0.397 115 K N 4.162 124.551 120.400 -0.018 0.000 2.293 115 K HA 0.102 4.408 4.320 -0.024 0.000 0.267 115 K C -0.906 175.688 176.600 -0.011 0.000 1.010 115 K CA -0.699 55.579 56.287 -0.015 0.000 0.875 115 K CB 0.728 33.225 32.500 -0.005 0.000 1.106 115 K HN 0.122 8.365 8.250 -0.012 0.000 0.450 116 L N 5.365 126.580 121.223 -0.014 0.000 2.360 116 L HA 0.146 4.480 4.340 -0.009 0.000 0.271 116 L C 0.353 177.221 176.870 -0.004 0.000 1.057 116 L CA -0.711 54.122 54.840 -0.010 0.000 0.803 116 L CB 1.005 43.055 42.059 -0.015 0.000 1.207 116 L HN 0.240 8.459 8.230 -0.019 0.000 0.445 117 T N -3.479 111.074 114.554 -0.002 0.000 2.698 117 T HA -0.073 4.279 4.350 0.003 0.000 0.295 117 T C 0.709 175.411 174.700 0.003 0.000 1.007 117 T CA -1.271 60.830 62.100 0.001 0.000 0.980 117 T CB 1.239 70.107 68.868 0.001 0.000 1.036 117 T HN -0.323 7.914 8.240 -0.004 0.000 0.526 118 D N 0.124 120.527 120.400 0.005 0.000 2.158 118 D HA -0.383 4.263 4.640 0.009 0.000 0.197 118 D C 2.132 178.435 176.300 0.005 0.000 0.995 118 D CA 4.470 58.474 54.000 0.007 0.000 0.846 118 D CB -0.316 40.489 40.800 0.007 0.000 0.941 118 D HN 0.397 8.770 8.370 0.005 0.000 0.456 119 E N -0.594 119.607 120.200 0.003 0.000 2.070 119 E HA -0.404 3.948 4.350 0.002 0.000 0.197 119 E C 2.124 178.724 176.600 0.000 0.000 1.004 119 E CA 2.986 59.387 56.400 0.001 0.000 0.805 119 E CB -0.035 29.665 29.700 0.000 0.000 0.744 119 E HN -0.131 8.209 8.360 0.002 0.021 0.451 120 E N -1.608 118.591 120.200 -0.001 0.000 2.107 120 E HA -0.236 4.111 4.350 -0.006 0.000 0.191 120 E C 2.578 179.176 176.600 -0.003 0.000 0.982 120 E CA 2.506 58.903 56.400 -0.005 0.000 0.809 120 E CB 0.003 29.698 29.700 -0.008 0.000 0.756 120 E HN -0.423 7.936 8.360 -0.001 0.000 0.459 121 V N 0.525 120.440 119.914 0.002 0.000 2.380 121 V HA -0.544 3.580 4.120 0.006 0.000 0.251 121 V C 1.816 177.917 176.094 0.012 0.000 1.063 121 V CA 4.409 66.713 62.300 0.008 0.000 1.055 121 V CB -0.545 31.286 31.823 0.013 0.000 0.657 121 V HN 0.429 8.548 8.190 0.002 0.072 0.455 122 D N -0.709 119.697 120.400 0.009 0.000 2.117 122 D HA -0.302 4.346 4.640 0.014 0.000 0.197 122 D C 2.226 178.530 176.300 0.006 0.000 0.987 122 D CA 3.925 57.931 54.000 0.009 0.000 0.829 122 D CB -0.528 40.276 40.800 0.007 0.000 0.961 122 D HN -0.122 8.146 8.370 0.007 0.107 0.460 123 E N 0.398 120.598 120.200 0.001 0.000 2.209 123 E HA -0.373 3.975 4.350 -0.003 0.000 0.196 123 E C 2.141 178.737 176.600 -0.006 0.000 0.993 123 E CA 2.799 59.197 56.400 -0.004 0.000 0.819 123 E CB -0.198 29.497 29.700 -0.008 0.000 0.745 123 E HN -0.656 7.625 8.360 0.000 0.079 0.477 124 M N -1.127 118.471 119.600 -0.004 0.000 2.117 124 M HA -0.325 4.143 4.480 -0.020 0.000 0.262 124 M C 2.064 178.370 176.300 0.009 0.000 1.065 124 M CA 2.077 57.374 55.300 -0.004 0.000 1.114 124 M CB -0.854 31.748 32.600 0.004 0.000 1.361 124 M HN 0.218 8.269 8.290 -0.001 0.238 0.408 125 I N -0.527 120.055 120.570 0.020 0.000 2.151 125 I HA -0.667 3.529 4.170 0.042 0.000 0.243 125 I C 1.804 177.931 176.117 0.017 0.000 1.080 125 I CA 4.096 65.413 61.300 0.028 0.000 1.339 125 I CB -0.682 37.335 38.000 0.028 0.000 1.039 125 I HN -0.196 7.914 8.210 0.017 0.110 0.409 126 R N 0.231 120.735 120.500 0.007 0.000 2.082 126 R HA -0.421 3.922 4.340 0.005 0.000 0.234 126 R C 1.717 178.014 176.300 -0.006 0.000 1.136 126 R CA 3.267 59.368 56.100 0.001 0.000 0.935 126 R CB -0.384 29.915 30.300 -0.002 0.000 0.842 126 R HN -0.398 7.799 8.270 0.006 0.076 0.430 127 E N -2.511 117.680 120.200 -0.015 0.000 2.204 127 E HA -0.234 4.100 4.350 -0.027 0.000 0.194 127 E C 1.334 177.913 176.600 -0.036 0.000 0.989 127 E CA 2.153 58.535 56.400 -0.029 0.000 0.824 127 E CB -0.021 29.655 29.700 -0.040 0.000 0.756 127 E HN -0.014 8.338 8.360 -0.014 0.000 0.477 128 A N -4.477 118.329 122.820 -0.023 0.000 2.044 128 A HA -0.053 4.236 4.320 -0.052 0.000 0.213 128 A C -0.141 177.451 177.584 0.012 0.000 1.169 128 A CA 0.665 52.692 52.037 -0.017 0.000 0.724 128 A CB 0.497 19.502 19.000 0.008 0.000 0.840 128 A HN -0.280 7.826 8.150 -0.011 0.038 0.463 129 D N -1.519 118.892 120.400 0.019 0.000 2.453 129 D HA 0.032 5.151 4.640 0.042 -0.454 0.223 129 D C 0.044 176.352 176.300 0.013 0.000 1.183 129 D CA -0.462 53.554 54.000 0.028 0.000 0.933 129 D CB -0.592 40.228 40.800 0.033 0.000 1.038 129 D HN -0.122 8.064 8.370 0.014 0.192 0.513 130 I N 3.523 124.098 120.570 0.009 0.000 2.867 130 I HA -0.133 4.036 4.170 -0.002 0.000 0.265 130 I C 0.558 176.678 176.117 0.006 0.000 1.162 130 I CA 0.419 61.720 61.300 0.000 0.000 1.471 130 I CB 0.944 38.937 38.000 -0.012 0.000 1.123 130 I HN -0.522 7.913 8.210 0.017 -0.215 0.440 131 D N 0.383 120.792 120.400 0.015 0.000 2.178 131 D HA -0.194 4.454 4.640 0.013 0.000 0.202 131 D C 1.236 177.548 176.300 0.020 0.000 0.974 131 D CA 0.704 54.716 54.000 0.019 0.000 0.841 131 D CB 0.337 41.155 40.800 0.030 0.000 0.953 131 D HN -0.056 8.732 8.370 0.022 -0.405 0.478 132 G N 1.014 109.828 108.800 0.022 0.000 2.546 132 G HA2 -0.343 3.824 3.960 0.019 0.000 0.285 132 G HA3 -0.343 3.626 3.960 0.015 0.000 0.285 132 G C -0.728 174.185 174.900 0.022 0.000 1.105 132 G CA 0.254 45.366 45.100 0.019 0.000 1.189 132 G HN -0.429 8.245 8.290 0.028 -0.368 0.534 133 D N 0.132 120.550 120.400 0.029 0.000 2.479 133 D HA -0.001 4.652 4.640 0.022 0.000 0.216 133 D C 1.065 177.378 176.300 0.022 0.000 1.110 133 D CA -0.913 53.104 54.000 0.028 0.000 0.841 133 D CB 0.617 41.442 40.800 0.041 0.000 1.040 133 D HN -0.332 8.476 8.370 0.037 -0.416 0.505 134 G N 0.821 109.637 108.800 0.025 0.000 2.132 134 G HA2 -0.435 3.537 3.960 0.021 0.000 0.234 134 G HA3 -0.435 3.533 3.960 0.013 0.000 0.234 134 G C -1.002 173.915 174.900 0.029 0.000 0.989 134 G CA 0.386 45.499 45.100 0.021 0.000 0.676 134 G HN -0.574 7.925 8.290 0.031 -0.191 0.522 135 Q N -2.607 117.222 119.800 0.049 0.000 2.534 135 Q HA 0.211 4.593 4.340 0.069 0.000 0.290 135 Q C -1.968 174.099 176.000 0.113 0.000 0.991 135 Q CA -1.516 54.332 55.803 0.075 0.000 0.783 135 Q CB 4.672 33.448 28.738 0.064 0.000 1.470 135 Q HN -0.092 8.495 8.270 0.054 -0.285 0.406 136 V N 2.444 122.453 119.914 0.158 0.000 2.357 136 V HA 0.537 4.966 4.120 0.152 -0.217 0.284 136 V C -1.394 174.861 176.094 0.268 0.000 1.018 136 V CA -1.737 60.677 62.300 0.190 0.000 0.841 136 V CB 1.220 33.160 31.823 0.196 0.000 0.991 136 V HN -0.024 8.266 8.190 0.167 0.000 0.437 137 N N 6.737 125.584 118.700 0.245 0.000 2.563 137 N HA 0.278 5.225 4.740 0.346 0.000 0.288 137 N C -0.234 175.443 175.510 0.278 0.000 1.246 137 N CA -1.943 51.276 53.050 0.283 0.000 0.946 137 N CB 1.543 40.184 38.487 0.255 0.000 1.213 137 N HN 0.003 8.778 8.380 0.185 -0.284 0.578 138 Y N 1.065 121.426 120.300 0.102 0.000 2.293 138 Y HA -0.396 4.046 4.550 -0.180 0.000 0.291 138 Y C 1.041 176.894 175.900 -0.078 0.000 1.137 138 Y CA 4.190 62.234 58.100 -0.093 0.000 1.202 138 Y CB 0.253 38.597 38.460 -0.193 0.000 0.990 138 Y HN 0.484 8.930 8.280 0.276 0.000 0.537 139 E N -1.511 118.585 120.200 -0.173 0.000 2.051 139 E HA -0.429 3.644 4.350 -0.461 0.000 0.192 139 E C 2.588 179.069 176.600 -0.198 0.000 0.991 139 E CA 2.752 59.001 56.400 -0.251 0.000 0.799 139 E CB -1.389 28.271 29.700 -0.066 0.000 0.748 139 E HN 0.018 8.409 8.360 0.051 0.000 0.449 140 E N 0.098 120.261 120.200 -0.061 0.000 2.153 140 E HA -0.292 4.031 4.350 -0.046 0.000 0.194 140 E C 2.274 178.861 176.600 -0.023 0.000 0.988 140 E CA 2.465 58.851 56.400 -0.022 0.000 0.811 140 E CB -0.249 29.477 29.700 0.044 0.000 0.746 140 E HN 0.012 8.751 8.360 0.004 -0.376 0.466 141 F N 0.960 120.796 119.950 -0.190 0.000 2.161 141 F HA -0.357 4.135 4.527 -0.058 0.000 0.300 141 F C 1.630 177.277 175.800 -0.254 0.000 1.089 141 F CA 4.105 61.989 58.000 -0.193 0.000 1.282 141 F CB 0.160 38.982 39.000 -0.296 0.000 1.010 141 F HN 0.227 8.435 8.300 0.136 0.174 0.485 142 V N -0.797 119.004 119.914 -0.189 0.000 2.307 142 V HA -0.547 3.495 4.120 -0.130 0.000 0.245 142 V C 2.326 178.332 176.094 -0.146 0.000 1.045 142 V CA 3.724 65.902 62.300 -0.203 0.000 1.024 142 V CB -0.179 31.449 31.823 -0.324 0.000 0.651 142 V HN -0.406 7.465 8.190 -0.304 0.136 0.449 143 Q N -0.258 119.462 119.800 -0.134 0.000 2.226 143 Q HA -0.315 3.973 4.340 -0.086 0.000 0.204 143 Q C 2.069 178.013 176.000 -0.093 0.000 0.975 143 Q CA 2.841 58.587 55.803 -0.095 0.000 0.866 143 Q CB -0.292 28.404 28.738 -0.071 0.000 0.915 143 Q HN -0.107 7.891 8.270 -0.147 0.183 0.440 144 M N -1.316 118.209 119.600 -0.125 0.000 2.098 144 M HA -0.232 4.187 4.480 -0.102 0.000 0.262 144 M C 1.601 177.817 176.300 -0.139 0.000 1.072 144 M CA 3.324 58.541 55.300 -0.139 0.000 1.133 144 M CB 0.232 32.710 32.600 -0.203 0.000 1.344 144 M HN 0.296 8.379 8.290 -0.140 0.123 0.414 145 M N -2.275 117.222 119.600 -0.173 0.000 2.134 145 M HA -0.232 4.178 4.480 -0.118 0.000 0.262 145 M C 1.991 178.245 176.300 -0.077 0.000 1.076 145 M CA 2.965 58.191 55.300 -0.125 0.000 1.143 145 M CB 0.555 33.079 32.600 -0.126 0.000 1.346 145 M HN -0.499 7.662 8.290 -0.214 0.000 0.421 146 T N -1.362 113.148 114.554 -0.074 0.000 2.643 146 T HA -0.291 4.034 4.350 -0.040 0.000 0.264 146 T C 0.894 175.564 174.700 -0.050 0.000 1.045 146 T CA 2.166 64.233 62.100 -0.054 0.000 1.155 146 T CB 0.133 68.966 68.868 -0.058 0.000 0.863 146 T HN -0.078 8.009 8.240 -0.094 0.096 0.420 147 A N 0.185 122.970 122.820 -0.059 0.000 6.359 147 A HA -0.436 3.973 4.320 -0.050 -0.119 0.256 147 A C -1.738 175.823 177.584 -0.037 0.000 2.122 147 A CA 1.351 53.359 52.037 -0.048 0.000 0.707 147 A CB -0.531 18.442 19.000 -0.045 0.000 1.048 147 A HN -0.593 7.405 8.150 -0.072 0.109 0.373 148 K N 0.000 120.382 120.400 -0.030 0.000 2.780 148 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 148 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 148 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 148 K HN 0.000 8.232 8.250 -0.030 0.000 0.543