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 1m39_1_A DATA FIRST_RESID 86 DATA SEQUENCE FGDFLTVMTQ KMSEKDTKEE ILKAFKLFDD DETGKISFKN LKRVAKELGE DATA SEQUENCE NLTDEELQEM IDEADRDGDG EVSEQEFLRI 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 86 F HA 0.000 4.602 4.527 0.125 0.000 0.279 86 F C 0.000 175.918 175.800 0.196 0.000 0.967 86 F CA 0.000 58.073 58.000 0.122 0.000 1.383 86 F CB 0.000 39.057 39.000 0.095 0.000 1.145 87 G N 2.034 110.985 108.800 0.252 0.000 2.404 87 G HA2 -0.398 3.958 3.960 0.216 0.000 0.215 87 G HA3 -0.398 3.649 3.960 0.145 0.000 0.215 87 G C 0.808 175.803 174.900 0.160 0.000 1.174 87 G CA 2.001 47.217 45.100 0.194 0.000 0.780 87 G HN 0.361 8.760 8.290 0.182 0.000 0.537 88 D N 1.705 122.181 120.400 0.127 0.000 2.117 88 D HA -0.285 4.398 4.640 0.072 0.000 0.198 88 D C 1.777 178.150 176.300 0.121 0.000 0.982 88 D CA 3.506 57.563 54.000 0.095 0.000 0.828 88 D CB -0.354 40.485 40.800 0.065 0.000 0.967 88 D HN -0.033 8.404 8.370 0.112 0.000 0.464 89 F N 0.688 120.662 119.950 0.039 0.000 2.126 89 F HA -0.330 4.223 4.527 0.043 0.000 0.299 89 F C 1.061 176.935 175.800 0.123 0.000 1.096 89 F CA 2.929 60.970 58.000 0.068 0.000 1.255 89 F CB 0.160 39.191 39.000 0.052 0.000 0.997 89 F HN -0.391 8.066 8.300 0.262 0.000 0.479 90 L N -1.135 120.231 121.223 0.239 0.000 1.970 90 L HA -0.518 3.873 4.340 0.084 0.000 0.212 90 L C 1.447 178.321 176.870 0.005 0.000 1.071 90 L CA 4.044 58.965 54.840 0.135 0.000 0.751 90 L CB -0.078 42.131 42.059 0.249 0.000 0.889 90 L HN -0.354 8.107 8.230 0.384 0.000 0.432 91 T N 1.450 116.022 114.554 0.030 0.000 2.759 91 T HA -0.414 3.939 4.350 0.004 0.000 0.269 91 T C 2.257 176.933 174.700 -0.039 0.000 1.042 91 T CA 4.290 66.391 62.100 0.003 0.000 1.140 91 T CB -0.043 68.840 68.868 0.024 0.000 0.864 91 T HN -0.377 7.911 8.240 0.081 0.000 0.455 92 V N 1.705 121.578 119.914 -0.069 0.000 2.295 92 V HA -0.337 3.745 4.120 -0.063 0.000 0.246 92 V C 0.917 176.915 176.094 -0.159 0.000 1.049 92 V CA 3.755 65.994 62.300 -0.102 0.000 1.024 92 V CB 0.137 31.903 31.823 -0.096 0.000 0.648 92 V HN -0.173 7.966 8.190 -0.048 0.022 0.447 93 M N -2.672 116.765 119.600 -0.272 0.000 2.175 93 M HA -0.143 4.345 4.480 -0.244 -0.155 0.264 93 M C 1.788 178.003 176.300 -0.142 0.000 1.063 93 M CA 1.542 56.677 55.300 -0.275 0.000 1.119 93 M CB 0.618 32.937 32.600 -0.468 0.000 1.377 93 M HN -0.347 7.748 8.290 -0.326 0.000 0.415 94 T N -4.035 110.460 114.554 -0.098 0.000 2.896 94 T HA -0.299 4.021 4.350 -0.050 0.000 0.263 94 T C 1.018 175.693 174.700 -0.043 0.000 1.050 94 T CA 2.892 64.960 62.100 -0.053 0.000 1.140 94 T CB 0.577 69.430 68.868 -0.025 0.000 0.877 94 T HN -0.041 8.136 8.240 -0.105 0.000 0.457 95 Q N -2.739 117.035 119.800 -0.043 0.000 2.324 95 Q HA -0.462 3.859 4.340 -0.031 0.000 0.200 95 Q C -1.784 174.205 176.000 -0.017 0.000 0.645 95 Q CA 1.465 57.249 55.803 -0.031 0.000 1.377 95 Q CB -0.671 28.048 28.738 -0.032 0.000 1.486 95 Q HN -0.189 8.047 8.270 -0.056 0.000 0.796 96 K N -0.720 119.672 120.400 -0.013 0.000 2.347 96 K HA 0.212 4.529 4.320 -0.005 0.000 0.262 96 K C -0.354 176.246 176.600 -0.000 0.000 1.052 96 K CA -1.412 54.871 56.287 -0.005 0.000 0.946 96 K CB -0.014 32.484 32.500 -0.004 0.000 1.220 96 K HN -0.694 7.460 8.250 -0.016 0.087 0.450 97 M N 6.100 125.701 119.600 0.001 0.000 3.759 97 M HA 0.011 4.496 4.480 0.008 0.000 0.190 97 M C -0.778 175.527 176.300 0.008 0.000 1.478 97 M CA 0.107 55.410 55.300 0.005 0.000 1.691 97 M CB -1.735 30.868 32.600 0.004 0.000 1.113 97 M HN 0.829 9.118 8.290 -0.001 0.000 0.542 98 S N -1.614 114.091 115.700 0.009 0.000 2.532 98 S HA 0.029 4.507 4.470 0.013 0.000 0.184 98 S C -0.892 173.714 174.600 0.011 0.000 0.639 98 S CA 1.025 59.231 58.200 0.010 0.000 0.834 98 S CB 0.824 64.028 63.200 0.008 0.000 1.421 98 S HN 0.066 8.273 8.310 0.009 0.108 0.444 99 E N 5.268 125.477 120.200 0.015 0.000 3.555 99 E HA 0.006 4.363 4.350 0.013 0.000 0.187 99 E C -1.394 175.218 176.600 0.020 0.000 1.267 99 E CA 0.243 56.653 56.400 0.016 0.000 1.353 99 E CB 0.765 30.476 29.700 0.017 0.000 2.031 99 E HN 0.286 8.656 8.360 0.018 0.000 0.522 100 K N -0.129 120.287 120.400 0.026 0.000 2.579 100 K HA 0.130 4.464 4.320 0.023 0.000 0.284 100 K C -1.154 175.467 176.600 0.034 0.000 0.990 100 K CA -0.384 55.920 56.287 0.028 0.000 0.880 100 K CB 1.252 33.768 32.500 0.028 0.000 1.488 100 K HN -0.004 8.264 8.250 0.030 0.000 0.425 101 D N -0.256 120.162 120.400 0.031 0.000 10.869 101 D HA -0.261 4.394 4.640 0.026 0.000 0.365 101 D C -1.424 174.896 176.300 0.032 0.000 3.075 101 D CA 1.277 55.296 54.000 0.032 0.000 2.532 101 D CB 0.242 41.068 40.800 0.042 0.000 1.131 101 D HN 0.110 8.496 8.370 0.026 0.000 0.972 102 T N 0.685 115.256 114.554 0.029 0.000 4.307 102 T HA 0.013 4.383 4.350 0.033 0.000 0.339 102 T C -1.198 173.515 174.700 0.021 0.000 0.801 102 T CA 0.594 62.710 62.100 0.026 0.000 0.962 102 T CB -0.424 68.456 68.868 0.020 0.000 1.110 102 T HN 0.083 8.339 8.240 0.028 0.000 0.466 103 K N 7.908 128.324 120.400 0.026 0.000 2.929 103 K HA -0.299 4.033 4.320 0.019 0.000 0.841 103 K C -0.383 176.224 176.600 0.012 0.000 2.475 103 K CA 1.084 57.379 56.287 0.014 0.000 1.503 103 K CB -0.614 31.886 32.500 -0.000 0.000 2.737 103 K HN 0.017 8.289 8.250 0.037 0.000 0.174 104 E N -1.929 118.266 120.200 -0.008 0.000 4.724 104 E HA -0.521 3.806 4.350 -0.038 0.000 0.169 104 E C 0.602 177.214 176.600 0.020 0.000 1.223 104 E CA 2.508 58.902 56.400 -0.010 0.000 2.386 104 E CB -1.063 28.635 29.700 -0.002 0.000 1.790 104 E HN 0.382 8.727 8.360 -0.025 0.000 0.449 105 E N -0.239 119.991 120.200 0.050 0.000 2.130 105 E HA -0.259 4.146 4.350 0.092 0.000 0.196 105 E C 1.988 178.667 176.600 0.130 0.000 0.998 105 E CA 2.694 59.149 56.400 0.092 0.000 0.806 105 E CB -0.130 29.629 29.700 0.097 0.000 0.738 105 E HN -0.056 8.233 8.360 0.042 0.097 0.459 106 I N -1.649 118.993 120.570 0.120 0.000 2.208 106 I HA -0.393 3.937 4.170 0.267 0.000 0.245 106 I C 1.545 177.780 176.117 0.196 0.000 1.097 106 I CA 2.863 64.271 61.300 0.181 0.000 1.363 106 I CB -0.388 37.696 38.000 0.140 0.000 1.051 106 I HN -0.059 8.200 8.210 0.082 0.000 0.413 107 L N -1.819 119.419 121.223 0.025 0.000 2.072 107 L HA -0.417 3.918 4.340 -0.009 0.000 0.205 107 L C 2.083 179.076 176.870 0.205 0.000 1.079 107 L CA 2.878 57.695 54.840 -0.038 0.000 0.752 107 L CB -0.413 41.445 42.059 -0.335 0.000 0.906 107 L HN -0.652 7.453 8.230 -0.005 0.122 0.436 108 K N -1.031 119.446 120.400 0.128 0.000 2.057 108 K HA -0.331 4.072 4.320 0.138 0.000 0.206 108 K C 2.417 179.116 176.600 0.165 0.000 1.050 108 K CA 3.474 59.841 56.287 0.133 0.000 0.935 108 K CB -0.283 32.268 32.500 0.086 0.000 0.715 108 K HN 0.102 8.398 8.250 0.077 0.000 0.439 109 A N -0.566 122.361 122.820 0.179 0.000 1.898 109 A HA -0.154 4.275 4.320 0.182 0.000 0.216 109 A C 1.827 179.485 177.584 0.122 0.000 1.181 109 A CA 2.898 55.045 52.037 0.184 0.000 0.620 109 A CB -0.672 18.466 19.000 0.230 0.000 0.819 109 A HN 0.353 8.503 8.150 0.182 0.108 0.442 110 F N -0.356 119.494 119.950 -0.166 0.000 2.113 110 F HA -0.327 3.674 4.527 -0.876 0.000 0.297 110 F C 1.308 176.976 175.800 -0.220 0.000 1.103 110 F CA 2.561 60.283 58.000 -0.463 0.000 1.248 110 F CB 0.242 38.925 39.000 -0.528 0.000 0.999 110 F HN -0.467 8.017 8.300 0.305 0.000 0.475 111 K N -1.566 119.058 120.400 0.374 0.000 2.147 111 K HA -0.210 4.464 4.320 0.222 -0.221 0.205 111 K C 1.526 178.196 176.600 0.118 0.000 1.049 111 K CA 1.894 58.334 56.287 0.256 0.000 0.936 111 K CB -0.550 32.145 32.500 0.325 0.000 0.722 111 K HN -0.570 7.947 8.250 0.445 0.000 0.446 112 L N -3.305 117.982 121.223 0.108 0.000 2.395 112 L HA -0.185 4.176 4.340 0.034 0.000 0.218 112 L C 2.194 179.077 176.870 0.022 0.000 1.130 112 L CA 1.638 56.510 54.840 0.053 0.000 0.826 112 L CB 0.143 42.231 42.059 0.049 0.000 0.941 112 L HN -0.646 7.669 8.230 0.141 0.000 0.451 113 F N -0.520 119.325 119.950 -0.174 0.000 2.128 113 F HA -0.294 4.129 4.527 -0.174 0.000 0.295 113 F C 0.470 176.111 175.800 -0.265 0.000 1.100 113 F CA 2.594 60.441 58.000 -0.255 0.000 1.260 113 F CB 1.014 39.731 39.000 -0.472 0.000 1.009 113 F HN -0.628 7.664 8.300 0.155 0.101 0.476 114 D N -0.708 119.633 120.400 -0.099 0.000 2.688 114 D HA -0.086 4.475 4.640 -0.132 0.000 0.228 114 D C 0.024 176.286 176.300 -0.064 0.000 1.116 114 D CA -0.543 53.372 54.000 -0.142 0.000 1.023 114 D CB -1.942 38.695 40.800 -0.272 0.000 1.100 114 D HN -0.312 7.974 8.370 -0.140 0.000 0.487 115 D N 1.909 122.281 120.400 -0.047 0.000 2.292 115 D HA -0.305 4.321 4.640 -0.025 0.000 0.205 115 D C 0.396 176.681 176.300 -0.025 0.000 0.994 115 D CA 2.048 56.028 54.000 -0.033 0.000 0.897 115 D CB -0.672 40.105 40.800 -0.038 0.000 0.907 115 D HN -0.120 8.146 8.370 -0.050 0.074 0.467 116 D N -1.181 119.201 120.400 -0.030 0.000 2.340 116 D HA -0.070 4.561 4.640 -0.015 0.000 0.220 116 D C 0.168 176.461 176.300 -0.012 0.000 1.039 116 D CA 0.048 54.036 54.000 -0.020 0.000 0.866 116 D CB 0.184 40.970 40.800 -0.023 0.000 0.913 116 D HN -0.694 7.527 8.370 -0.042 0.124 0.523 117 E N -3.066 117.128 120.200 -0.010 0.000 3.799 117 E HA -0.496 3.959 4.350 0.021 -0.093 0.320 117 E C 1.040 177.651 176.600 0.018 0.000 0.760 117 E CA 1.969 58.376 56.400 0.012 0.000 1.153 117 E CB -1.607 28.105 29.700 0.019 0.000 1.589 117 E HN 0.285 8.486 8.360 -0.023 0.146 0.448 118 T N -4.211 110.343 114.554 -0.000 0.000 2.812 118 T HA -0.166 4.195 4.350 0.019 0.000 0.264 118 T C 1.031 175.743 174.700 0.020 0.000 1.042 118 T CA 0.939 63.043 62.100 0.006 0.000 1.140 118 T CB 0.243 69.105 68.868 -0.010 0.000 0.870 118 T HN 0.157 8.309 8.240 -0.018 0.077 0.445 119 G N 2.587 111.380 108.800 -0.013 0.000 2.520 119 G HA2 -0.316 3.901 3.960 -0.005 0.000 0.264 119 G HA3 -0.316 3.734 3.960 0.151 0.000 0.264 119 G C -1.920 172.980 174.900 0.001 0.000 1.140 119 G CA -0.000 45.125 45.100 0.042 0.000 1.012 119 G HN -0.403 8.012 8.290 -0.047 -0.153 0.511 120 K N -0.990 119.278 120.400 -0.219 0.000 2.687 120 K HA 0.388 4.800 4.320 -0.094 -0.148 0.249 120 K C -1.736 174.670 176.600 -0.324 0.000 0.994 120 K CA -0.899 55.278 56.287 -0.183 0.000 0.913 120 K CB 2.417 34.875 32.500 -0.070 0.000 1.202 120 K HN -0.481 7.620 8.250 -0.247 0.000 0.460 121 I N 6.483 126.795 120.570 -0.429 0.000 2.321 121 I HA 0.274 4.444 4.170 -0.277 -0.166 0.291 121 I C -0.570 175.464 176.117 -0.137 0.000 0.998 121 I CA -1.233 59.861 61.300 -0.343 0.000 1.227 121 I CB 1.110 38.797 38.000 -0.520 0.000 1.368 121 I HN 0.579 8.490 8.210 -0.498 0.000 0.466 122 S N 7.214 122.873 115.700 -0.068 0.000 2.722 122 S HA 0.442 4.920 4.470 0.013 0.000 0.292 122 S C 0.595 175.230 174.600 0.059 0.000 1.135 122 S CA -1.854 56.352 58.200 0.011 0.000 1.003 122 S CB 2.526 65.743 63.200 0.027 0.000 1.067 122 S HN 0.472 9.090 8.310 -0.075 -0.353 0.546 123 F N 3.492 123.421 119.950 -0.034 0.000 2.154 123 F HA -0.404 4.106 4.527 -0.029 0.000 0.301 123 F C 0.776 176.589 175.800 0.021 0.000 1.087 123 F CA 4.544 62.536 58.000 -0.014 0.000 1.274 123 F CB 0.352 39.344 39.000 -0.014 0.000 1.009 123 F HN 0.770 9.195 8.300 0.209 0.000 0.485 124 K N -1.912 118.558 120.400 0.117 0.000 2.057 124 K HA -0.433 3.893 4.320 0.011 0.000 0.207 124 K C 1.609 178.196 176.600 -0.020 0.000 1.049 124 K CA 3.763 60.073 56.287 0.038 0.000 0.931 124 K CB -0.363 32.186 32.500 0.082 0.000 0.714 124 K HN 0.323 8.619 8.250 0.171 0.057 0.440 125 N N 0.111 118.821 118.700 0.017 0.000 2.188 125 N HA -0.284 4.466 4.740 0.017 0.000 0.184 125 N C 2.173 177.763 175.510 0.134 0.000 1.018 125 N CA 3.033 56.122 53.050 0.065 0.000 0.858 125 N CB -0.248 38.311 38.487 0.121 0.000 0.989 125 N HN -0.619 7.777 8.380 0.027 0.000 0.426 126 L N -0.176 121.102 121.223 0.090 0.000 2.043 126 L HA -0.494 4.026 4.340 0.300 0.000 0.212 126 L C 1.774 178.653 176.870 0.015 0.000 1.075 126 L CA 3.570 58.439 54.840 0.049 0.000 0.752 126 L CB -0.737 41.185 42.059 -0.229 0.000 0.891 126 L HN -0.451 7.788 8.230 0.016 0.000 0.432 127 K N -1.421 118.887 120.400 -0.154 0.000 2.032 127 K HA -0.406 3.859 4.320 -0.092 0.000 0.209 127 K C 2.577 179.156 176.600 -0.036 0.000 1.048 127 K CA 3.765 59.988 56.287 -0.106 0.000 0.927 127 K CB -0.394 32.037 32.500 -0.116 0.000 0.712 127 K HN -0.456 7.632 8.250 -0.271 0.000 0.441 128 R N -1.872 118.602 120.500 -0.043 0.000 2.094 128 R HA -0.364 3.947 4.340 -0.048 0.000 0.239 128 R C 2.566 178.816 176.300 -0.083 0.000 1.137 128 R CA 3.459 59.523 56.100 -0.060 0.000 0.943 128 R CB -0.096 30.157 30.300 -0.078 0.000 0.850 128 R HN -0.675 7.493 8.270 -0.044 0.075 0.433 129 V N -0.783 119.059 119.914 -0.120 0.000 2.548 129 V HA -0.376 3.632 4.120 -0.186 0.000 0.249 129 V C 1.530 177.651 176.094 0.045 0.000 1.055 129 V CA 3.391 65.600 62.300 -0.153 0.000 1.065 129 V CB -0.678 30.787 31.823 -0.597 0.000 0.681 129 V HN -0.364 7.771 8.190 -0.092 0.000 0.462 130 A N 0.181 123.095 122.820 0.158 0.000 1.908 130 A HA -0.379 3.952 4.320 0.017 0.000 0.218 130 A C 2.070 179.650 177.584 -0.008 0.000 1.181 130 A CA 3.355 55.439 52.037 0.079 0.000 0.627 130 A CB -0.700 18.366 19.000 0.110 0.000 0.818 130 A HN 0.471 8.631 8.150 0.200 0.110 0.445 131 K N -3.419 116.974 120.400 -0.012 0.000 2.031 131 K HA -0.259 4.048 4.320 -0.023 0.000 0.205 131 K C 1.937 178.516 176.600 -0.035 0.000 1.049 131 K CA 2.849 59.121 56.287 -0.024 0.000 0.939 131 K CB 0.039 32.525 32.500 -0.023 0.000 0.717 131 K HN -0.600 7.647 8.250 -0.004 0.000 0.438 132 E N -1.799 118.374 120.200 -0.045 0.000 2.347 132 E HA -0.201 4.122 4.350 -0.044 0.000 0.196 132 E C 1.635 178.204 176.600 -0.052 0.000 1.008 132 E CA 1.487 57.855 56.400 -0.053 0.000 0.852 132 E CB 0.159 29.817 29.700 -0.071 0.000 0.783 132 E HN -0.626 7.705 8.360 -0.048 0.000 0.505 133 L N -2.017 119.174 121.223 -0.053 0.000 1.950 133 L HA -0.201 4.113 4.340 -0.044 0.000 0.210 133 L C 1.066 177.909 176.870 -0.044 0.000 1.079 133 L CA 1.810 56.620 54.840 -0.049 0.000 0.754 133 L CB 0.584 42.608 42.059 -0.058 0.000 0.889 133 L HN -0.424 7.775 8.230 -0.051 0.000 0.433 134 G N -5.751 103.018 108.800 -0.052 0.000 4.167 134 G HA2 0.034 3.973 3.960 -0.035 0.000 0.201 134 G HA3 0.034 3.970 3.960 -0.040 0.000 0.201 134 G C -0.937 173.936 174.900 -0.045 0.000 1.186 134 G CA 0.229 45.304 45.100 -0.043 0.000 0.979 134 G HN -0.031 8.219 8.290 -0.066 0.000 0.460 135 E N 1.777 121.941 120.200 -0.060 0.000 2.402 135 E HA 0.252 4.578 4.350 -0.040 0.000 0.244 135 E C -1.870 174.691 176.600 -0.066 0.000 0.945 135 E CA -1.023 55.344 56.400 -0.054 0.000 0.774 135 E CB 1.453 31.123 29.700 -0.050 0.000 1.296 135 E HN -0.343 7.970 8.360 -0.078 0.000 0.414 136 N N 3.693 122.364 118.700 -0.047 0.000 2.441 136 N HA -0.150 4.694 4.740 -0.052 -0.136 0.251 136 N C -0.193 175.299 175.510 -0.031 0.000 1.242 136 N CA 1.057 54.084 53.050 -0.039 0.000 0.898 136 N CB 0.621 39.096 38.487 -0.022 0.000 1.100 136 N HN 0.232 8.590 8.380 -0.037 0.000 0.443 137 L N 2.178 123.389 121.223 -0.021 0.000 2.347 137 L HA 0.267 4.606 4.340 -0.003 0.000 0.268 137 L C -0.680 176.207 176.870 0.028 0.000 1.019 137 L CA -1.473 53.368 54.840 0.002 0.000 0.806 137 L CB 1.759 43.822 42.059 0.006 0.000 1.339 137 L HN 0.337 8.556 8.230 -0.019 0.000 0.463 138 T N -1.116 113.466 114.554 0.048 0.000 2.934 138 T HA 0.064 4.450 4.350 0.059 0.000 0.283 138 T C 0.565 175.336 174.700 0.118 0.000 1.005 138 T CA -2.162 59.979 62.100 0.068 0.000 1.041 138 T CB 1.234 70.135 68.868 0.056 0.000 1.042 138 T HN -0.226 8.045 8.240 0.052 0.000 0.505 139 D N 3.085 123.578 120.400 0.156 0.000 2.116 139 D HA -0.352 4.510 4.640 0.370 0.000 0.193 139 D C 1.818 178.320 176.300 0.336 0.000 0.998 139 D CA 3.967 58.155 54.000 0.315 0.000 0.836 139 D CB 0.239 41.211 40.800 0.286 0.000 0.951 139 D HN 0.474 8.914 8.370 0.116 0.000 0.449 140 E N -1.686 118.617 120.200 0.173 0.000 2.051 140 E HA -0.338 4.064 4.350 0.088 0.000 0.192 140 E C 2.295 178.974 176.600 0.132 0.000 0.991 140 E CA 3.108 59.577 56.400 0.116 0.000 0.799 140 E CB -0.347 29.392 29.700 0.065 0.000 0.748 140 E HN 0.036 8.442 8.360 0.136 0.036 0.449 141 E N 0.380 120.654 120.200 0.123 0.000 2.051 141 E HA -0.279 4.123 4.350 0.087 0.000 0.192 141 E C 2.480 179.175 176.600 0.158 0.000 0.991 141 E CA 2.630 59.096 56.400 0.110 0.000 0.799 141 E CB -0.749 28.998 29.700 0.077 0.000 0.748 141 E HN -0.639 7.791 8.360 0.116 0.000 0.449 142 L N -1.624 119.723 121.223 0.207 0.000 2.079 142 L HA -0.388 4.106 4.340 0.256 0.000 0.210 142 L C 2.628 179.700 176.870 0.336 0.000 1.081 142 L CA 2.825 57.806 54.840 0.235 0.000 0.752 142 L CB -0.766 41.322 42.059 0.049 0.000 0.896 142 L HN -0.386 7.958 8.230 0.190 0.000 0.433 143 Q N -1.391 118.676 119.800 0.445 0.000 2.119 143 Q HA -0.328 4.232 4.340 0.367 0.000 0.201 143 Q C 2.531 178.601 176.000 0.115 0.000 0.972 143 Q CA 2.891 58.850 55.803 0.259 0.000 0.847 143 Q CB -0.688 28.062 28.738 0.019 0.000 0.903 143 Q HN -0.352 8.099 8.270 0.458 0.094 0.433 144 E N 0.971 121.229 120.200 0.097 0.000 2.085 144 E HA -0.304 4.065 4.350 0.032 0.000 0.194 144 E C 2.263 178.888 176.600 0.042 0.000 0.994 144 E CA 2.849 59.282 56.400 0.054 0.000 0.801 144 E CB -0.634 29.096 29.700 0.051 0.000 0.743 144 E HN -0.508 7.927 8.360 0.124 0.000 0.453 145 M N -0.737 118.903 119.600 0.065 0.000 2.108 145 M HA -0.315 4.166 4.480 0.000 0.000 0.261 145 M C 2.428 178.675 176.300 -0.089 0.000 1.066 145 M CA 3.289 58.596 55.300 0.011 0.000 1.107 145 M CB -0.570 32.093 32.600 0.107 0.000 1.356 145 M HN -0.565 7.791 8.290 0.110 0.000 0.406 146 I N 0.053 120.602 120.570 -0.036 0.000 2.142 146 I HA -0.561 3.527 4.170 -0.136 0.000 0.240 146 I C 1.779 177.869 176.117 -0.046 0.000 1.078 146 I CA 3.511 64.781 61.300 -0.049 0.000 1.343 146 I CB -1.176 36.859 38.000 0.059 0.000 1.046 146 I HN -0.338 7.827 8.210 0.053 0.077 0.405 147 D N -0.269 120.120 120.400 -0.018 0.000 2.116 147 D HA -0.355 4.273 4.640 -0.021 0.000 0.193 147 D C 1.912 178.196 176.300 -0.026 0.000 0.998 147 D CA 3.439 57.428 54.000 -0.019 0.000 0.836 147 D CB 0.063 40.857 40.800 -0.010 0.000 0.951 147 D HN -0.218 8.154 8.370 0.005 0.000 0.449 148 E N -2.508 117.674 120.200 -0.031 0.000 2.118 148 E HA -0.317 4.021 4.350 -0.020 0.000 0.195 148 E C 1.588 178.157 176.600 -0.051 0.000 0.992 148 E CA 2.165 58.545 56.400 -0.033 0.000 0.804 148 E CB -0.380 29.304 29.700 -0.027 0.000 0.741 148 E HN -0.399 7.945 8.360 -0.026 0.000 0.458 149 A N -2.020 120.741 122.820 -0.097 0.000 2.016 149 A HA -0.114 4.157 4.320 -0.081 0.000 0.217 149 A C 1.063 178.622 177.584 -0.042 0.000 1.162 149 A CA 1.544 53.514 52.037 -0.111 0.000 0.662 149 A CB 0.213 19.044 19.000 -0.281 0.000 0.812 149 A HN -0.536 7.541 8.150 -0.121 0.000 0.450 150 D N -2.515 117.865 120.400 -0.034 0.000 2.460 150 D HA 0.137 4.861 4.640 0.008 -0.079 0.229 150 D C 0.426 176.725 176.300 -0.001 0.000 1.170 150 D CA -1.460 52.535 54.000 -0.008 0.000 0.827 150 D CB -0.530 40.260 40.800 -0.016 0.000 0.973 150 D HN 0.082 8.421 8.370 -0.051 0.000 0.496 151 R N -0.394 120.105 120.500 -0.001 0.000 2.159 151 R HA -0.177 4.161 4.340 -0.002 0.000 0.237 151 R C 0.440 176.744 176.300 0.006 0.000 1.131 151 R CA 2.324 58.424 56.100 0.001 0.000 0.982 151 R CB 0.136 30.436 30.300 0.001 0.000 0.868 151 R HN -0.376 8.304 8.270 0.005 -0.407 0.453 152 D N -2.550 117.857 120.400 0.012 0.000 2.891 152 D HA 0.164 4.810 4.640 0.010 0.000 0.312 152 D C -1.021 175.290 176.300 0.018 0.000 1.354 152 D CA -0.560 53.448 54.000 0.014 0.000 0.838 152 D CB 0.642 41.452 40.800 0.016 0.000 1.117 152 D HN -0.405 8.484 8.370 0.015 -0.510 0.473 153 G N -1.055 107.754 108.800 0.015 0.000 3.085 153 G HA2 0.287 4.259 3.960 0.020 0.000 0.264 153 G HA3 0.287 4.261 3.960 0.024 0.000 0.264 153 G C -1.365 173.540 174.900 0.009 0.000 1.206 153 G CA 0.127 45.237 45.100 0.017 0.000 0.809 153 G HN -0.282 8.014 8.290 0.011 0.000 0.592 154 D N -0.447 119.957 120.400 0.007 0.000 2.599 154 D HA 0.120 4.759 4.640 -0.002 0.000 0.249 154 D C -0.334 175.963 176.300 -0.004 0.000 1.313 154 D CA 0.112 54.112 54.000 0.001 0.000 0.815 154 D CB 0.972 41.773 40.800 0.003 0.000 1.077 154 D HN -0.095 8.373 8.370 0.011 -0.092 0.492 155 G N 0.400 109.197 108.800 -0.005 0.000 2.143 155 G HA2 -0.352 3.651 3.960 -0.015 0.000 0.175 155 G HA3 -0.352 3.599 3.960 -0.015 0.000 0.175 155 G C -1.886 173.017 174.900 0.005 0.000 1.004 155 G CA 0.071 45.165 45.100 -0.009 0.000 0.671 155 G HN 0.092 8.926 8.290 -0.002 -0.545 0.512 156 E N -3.775 116.429 120.200 0.006 0.000 2.388 156 E HA 0.470 4.884 4.350 0.001 -0.063 0.280 156 E C -1.999 174.613 176.600 0.019 0.000 1.019 156 E CA -1.528 54.875 56.400 0.005 0.000 0.806 156 E CB 3.613 33.313 29.700 0.000 0.000 1.246 156 E HN -0.420 8.242 8.360 0.006 -0.299 0.443 157 V N 1.964 121.898 119.914 0.033 0.000 2.364 157 V HA 0.275 4.460 4.120 0.109 0.000 0.272 157 V C -0.851 175.378 176.094 0.224 0.000 1.036 157 V CA -0.293 62.090 62.300 0.138 0.000 0.880 157 V CB 0.351 32.322 31.823 0.247 0.000 0.991 157 V HN 0.567 8.754 8.190 -0.006 0.000 0.460 158 S N 6.926 122.749 115.700 0.206 0.000 2.745 158 S HA 0.551 5.304 4.470 0.252 -0.131 0.292 158 S C 1.158 175.878 174.600 0.200 0.000 1.127 158 S CA -2.228 56.101 58.200 0.216 0.000 1.007 158 S CB 3.101 66.366 63.200 0.108 0.000 1.165 158 S HN -0.033 8.367 8.310 0.149 0.000 0.544 159 E N 1.282 121.564 120.200 0.135 0.000 2.086 159 E HA -0.494 3.874 4.350 0.030 0.000 0.200 159 E C 1.701 178.368 176.600 0.113 0.000 1.012 159 E CA 3.295 59.753 56.400 0.096 0.000 0.812 159 E CB -1.294 28.479 29.700 0.122 0.000 0.743 159 E HN 0.720 9.165 8.360 0.140 0.000 0.453 160 Q N -0.989 118.860 119.800 0.081 0.000 2.096 160 Q HA -0.299 4.066 4.340 0.042 0.000 0.204 160 Q C 2.454 178.489 176.000 0.057 0.000 0.982 160 Q CA 2.946 58.783 55.803 0.056 0.000 0.850 160 Q CB -0.848 27.916 28.738 0.043 0.000 0.901 160 Q HN -0.232 8.087 8.270 0.080 0.000 0.422 161 E N -1.416 118.832 120.200 0.081 0.000 2.358 161 E HA -0.231 4.155 4.350 0.060 0.000 0.195 161 E C 1.384 178.056 176.600 0.119 0.000 1.010 161 E CA 1.679 58.133 56.400 0.089 0.000 0.856 161 E CB -0.347 29.409 29.700 0.092 0.000 0.795 161 E HN -0.588 7.828 8.360 0.094 0.000 0.504 162 F N -0.336 119.522 119.950 -0.154 0.000 2.128 162 F HA -0.184 4.215 4.527 -0.213 0.000 0.295 162 F C 0.876 176.542 175.800 -0.222 0.000 1.100 162 F CA 2.649 60.444 58.000 -0.341 0.000 1.260 162 F CB 0.916 39.314 39.000 -1.004 0.000 1.009 162 F HN -0.633 7.609 8.300 0.128 0.135 0.476 163 L N -2.224 118.930 121.223 -0.116 0.000 2.341 163 L HA -0.241 3.886 4.340 -0.355 0.000 0.214 163 L C 1.443 178.252 176.870 -0.101 0.000 1.115 163 L CA 1.751 56.468 54.840 -0.205 0.000 0.820 163 L CB -0.443 41.526 42.059 -0.150 0.000 0.944 163 L HN -0.105 8.144 8.230 0.033 0.000 0.452 164 R N -1.232 119.245 120.500 -0.039 0.000 2.276 164 R HA -0.247 4.080 4.340 -0.022 0.000 0.243 164 R C 0.847 177.132 176.300 -0.025 0.000 1.161 164 R CA 1.408 57.495 56.100 -0.020 0.000 1.007 164 R CB -0.808 29.495 30.300 0.005 0.000 0.867 164 R HN -0.486 7.777 8.270 -0.013 0.000 0.472 165 I N 0.000 120.548 120.570 -0.037 0.000 2.984 165 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 165 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 165 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 165 I HN 0.000 8.082 8.210 -0.055 0.095 0.494