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 2hj8_1_A DATA FIRST_RESID 86 DATA SEQUENCE DEPLSILVRN NKGRSSTYEV RLTQTVAHLK QQVSGLEGVQ DDLFWLTFEG DATA SEQUENCE KPLEDQLPLG EYGLKPLSTV FMNLR 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 D HA 0.000 4.634 4.640 -0.010 0.000 0.000 86 D C 0.000 176.293 176.300 -0.012 0.000 0.000 86 D CA 0.000 53.993 54.000 -0.011 0.000 0.000 86 D CB 0.000 40.794 40.800 -0.010 0.000 0.000 87 E N 0.458 120.650 120.200 -0.014 0.000 2.751 87 E HA 0.390 4.732 4.350 -0.014 0.000 0.219 87 E C -2.668 173.924 176.600 -0.014 0.000 1.060 87 E CA -2.945 53.446 56.400 -0.015 0.000 0.893 87 E CB -0.935 28.755 29.700 -0.018 0.000 1.300 87 E HN -0.114 8.237 8.360 -0.015 0.000 0.433 88 P HA 0.259 4.815 4.420 -0.007 -0.139 0.291 88 P C -1.626 175.667 177.300 -0.011 0.000 1.340 88 P CA -1.078 62.017 63.100 -0.009 0.000 0.799 88 P CB 0.676 32.371 31.700 -0.008 0.000 0.917 89 L N 5.987 127.203 121.223 -0.011 0.000 2.264 89 L HA 0.306 4.634 4.340 -0.019 0.000 0.289 89 L C -1.432 175.430 176.870 -0.014 0.000 1.044 89 L CA -1.399 53.430 54.840 -0.017 0.000 0.807 89 L CB 1.878 43.922 42.059 -0.024 0.000 1.192 89 L HN 0.747 8.864 8.230 -0.008 0.109 0.425 90 S N 6.248 121.936 115.700 -0.019 0.000 2.415 90 S HA 0.386 5.023 4.470 -0.002 -0.168 0.313 90 S C -0.414 174.167 174.600 -0.032 0.000 1.067 90 S CA -0.775 57.416 58.200 -0.016 0.000 1.099 90 S CB -0.018 63.170 63.200 -0.019 0.000 0.991 90 S HN 0.431 8.728 8.310 -0.022 0.000 0.491 91 I N 1.754 122.307 120.570 -0.029 0.000 2.822 91 I HA 0.517 4.770 4.170 -0.104 -0.144 0.312 91 I C -2.516 173.575 176.117 -0.043 0.000 1.011 91 I CA -2.725 58.528 61.300 -0.078 0.000 1.105 91 I CB 3.392 41.310 38.000 -0.137 0.000 1.291 91 I HN 0.156 8.369 8.210 0.004 0.000 0.474 92 L N 2.148 123.308 121.223 -0.106 0.000 2.287 92 L HA 0.424 4.886 4.340 0.010 -0.116 0.287 92 L C -1.782 175.011 176.870 -0.127 0.000 1.022 92 L CA -1.116 53.681 54.840 -0.071 0.000 0.814 92 L CB 2.050 44.052 42.059 -0.095 0.000 1.217 92 L HN -0.325 7.799 8.230 -0.178 0.000 0.420 93 V N 7.766 127.681 119.914 0.002 0.000 2.378 93 V HA 0.660 4.926 4.120 -0.231 -0.284 0.288 93 V C -1.603 174.497 176.094 0.010 0.000 1.016 93 V CA -2.024 60.223 62.300 -0.089 0.000 0.840 93 V CB 1.232 32.899 31.823 -0.260 0.000 0.994 93 V HN 1.250 9.438 8.190 0.175 0.107 0.431 94 R N 7.765 128.229 120.500 -0.061 0.000 2.312 94 R HA 0.325 4.886 4.340 0.083 -0.171 0.311 94 R C -0.908 175.471 176.300 0.132 0.000 1.004 94 R CA -1.569 54.574 56.100 0.071 0.000 0.902 94 R CB 2.227 32.615 30.300 0.146 0.000 1.073 94 R HN 0.324 8.469 8.270 -0.209 0.000 0.457 95 N N 8.333 127.107 118.700 0.123 0.000 2.466 95 N HA -0.023 4.779 4.740 0.102 0.000 0.263 95 N C 0.080 175.659 175.510 0.116 0.000 1.178 95 N CA -0.224 52.892 53.050 0.109 0.000 0.983 95 N CB -1.419 37.121 38.487 0.088 0.000 1.331 95 N HN 0.379 8.828 8.380 0.115 0.000 0.500 96 N N 4.488 123.270 118.700 0.135 0.000 2.999 96 N HA -0.567 4.279 4.740 0.126 -0.031 0.171 96 N C -0.258 175.310 175.510 0.097 0.000 0.209 96 N CA 2.963 56.079 53.050 0.110 0.000 2.029 96 N CB -1.516 37.012 38.487 0.070 0.000 1.212 96 N HN 0.595 9.061 8.380 0.144 0.000 0.415 97 K N -0.472 119.972 120.400 0.074 0.000 2.464 97 K HA 0.336 4.690 4.320 0.055 0.000 0.206 97 K C 0.893 177.533 176.600 0.067 0.000 1.186 97 K CA -0.226 56.095 56.287 0.057 0.000 0.990 97 K CB 2.018 34.535 32.500 0.027 0.000 1.003 97 K HN 0.027 8.297 8.250 0.069 0.022 0.562 98 G N 0.983 109.825 108.800 0.070 0.000 3.224 98 G HA2 -0.089 3.899 3.960 0.047 0.000 0.161 98 G HA3 -0.089 3.902 3.960 0.052 0.000 0.161 98 G C -1.493 173.446 174.900 0.065 0.000 1.872 98 G CA -0.550 44.585 45.100 0.058 0.000 1.012 98 G HN 0.238 8.591 8.290 0.077 -0.018 0.504 99 R N -0.553 119.982 120.500 0.058 0.000 2.490 99 R HA 0.003 4.371 4.340 0.046 0.000 0.280 99 R C -0.822 175.517 176.300 0.066 0.000 1.077 99 R CA 0.211 56.342 56.100 0.051 0.000 1.065 99 R CB 0.573 30.893 30.300 0.033 0.000 1.003 99 R HN -0.061 8.241 8.270 0.054 0.000 0.470 100 S N 4.776 120.508 115.700 0.054 0.000 2.415 100 S HA 0.140 4.757 4.470 0.062 -0.109 0.313 100 S C -0.702 173.920 174.600 0.038 0.000 1.067 100 S CA -0.365 57.864 58.200 0.048 0.000 1.099 100 S CB 0.035 63.253 63.200 0.030 0.000 0.991 100 S HN 0.289 8.625 8.310 0.044 0.000 0.491 101 S N 6.760 122.508 115.700 0.079 0.000 2.508 101 S HA 0.214 4.661 4.470 -0.038 0.000 0.284 101 S C -0.880 173.747 174.600 0.046 0.000 1.192 101 S CA -0.458 57.753 58.200 0.018 0.000 1.070 101 S CB 1.599 64.783 63.200 -0.026 0.000 1.004 101 S HN 0.644 9.035 8.310 0.134 0.000 0.493 102 T N 6.952 121.465 114.554 -0.068 0.000 2.749 102 T HA 0.342 4.890 4.350 0.054 -0.165 0.295 102 T C -0.705 173.927 174.700 -0.114 0.000 0.936 102 T CA 0.623 62.706 62.100 -0.029 0.000 1.060 102 T CB 0.599 69.438 68.868 -0.048 0.000 0.904 102 T HN 0.385 8.561 8.240 -0.106 0.000 0.500 103 Y N 6.798 127.066 120.300 -0.053 0.000 2.446 103 Y HA 0.145 4.676 4.550 -0.031 0.000 0.338 103 Y C -1.106 174.771 175.900 -0.038 0.000 1.055 103 Y CA -1.322 56.754 58.100 -0.040 0.000 1.101 103 Y CB 3.099 41.535 38.460 -0.039 0.000 1.221 103 Y HN 0.808 9.229 8.280 0.236 0.000 0.460 104 E N 3.542 123.804 120.200 0.104 0.000 1.993 104 E HA 0.062 4.433 4.350 0.035 0.000 0.271 104 E C -1.019 175.622 176.600 0.068 0.000 1.008 104 E CA -0.124 56.308 56.400 0.054 0.000 0.814 104 E CB -0.285 29.426 29.700 0.018 0.000 1.098 104 E HN 0.341 8.755 8.360 0.091 0.000 0.407 105 V N -0.311 119.634 119.914 0.051 0.000 3.345 105 V HA 0.317 4.467 4.120 0.050 0.000 0.308 105 V C -2.003 174.098 176.094 0.013 0.000 1.168 105 V CA -3.374 58.948 62.300 0.037 0.000 1.024 105 V CB 3.297 35.135 31.823 0.025 0.000 1.211 105 V HN 0.356 8.570 8.190 0.040 0.000 0.461 106 R N -2.352 118.150 120.500 0.004 0.000 2.855 106 R HA 0.547 5.027 4.340 -0.010 -0.147 0.266 106 R C -0.636 175.655 176.300 -0.015 0.000 1.034 106 R CA -1.339 54.756 56.100 -0.010 0.000 0.944 106 R CB 3.248 33.538 30.300 -0.017 0.000 1.219 106 R HN -0.190 8.086 8.270 0.010 0.000 0.474 107 L N -1.875 119.335 121.223 -0.021 0.000 2.341 107 L HA 0.045 4.452 4.340 -0.022 -0.081 0.214 107 L C 1.947 178.799 176.870 -0.030 0.000 1.115 107 L CA 1.876 56.700 54.840 -0.025 0.000 0.820 107 L CB 0.205 42.247 42.059 -0.029 0.000 0.944 107 L HN 0.299 8.666 8.230 -0.022 -0.150 0.452 108 T N -2.849 111.683 114.554 -0.036 0.000 3.055 108 T HA -0.313 4.011 4.350 -0.043 0.000 0.265 108 T C 0.255 174.910 174.700 -0.074 0.000 1.111 108 T CA 2.087 64.157 62.100 -0.050 0.000 1.118 108 T CB -0.309 68.527 68.868 -0.053 0.000 0.909 108 T HN -0.027 8.544 8.240 -0.033 -0.350 0.501 109 Q N 2.215 121.978 119.800 -0.061 0.000 2.261 109 Q HA 0.067 4.298 4.340 -0.182 0.000 0.252 109 Q C -0.813 175.191 176.000 0.006 0.000 0.915 109 Q CA -0.329 55.432 55.803 -0.070 0.000 0.915 109 Q CB 1.258 29.983 28.738 -0.020 0.000 1.204 109 Q HN -0.220 7.848 8.270 -0.040 0.178 0.421 110 T N 0.160 114.747 114.554 0.054 0.000 2.874 110 T HA 0.061 4.626 4.350 0.104 -0.152 0.281 110 T C 1.015 175.817 174.700 0.171 0.000 0.994 110 T CA -0.954 61.225 62.100 0.132 0.000 1.015 110 T CB 1.675 70.651 68.868 0.180 0.000 1.028 110 T HN 0.197 8.441 8.240 0.006 0.000 0.523 111 V N 1.489 121.509 119.914 0.176 0.000 2.594 111 V HA -0.356 3.845 4.120 0.134 0.000 0.253 111 V C 1.535 177.746 176.094 0.195 0.000 1.069 111 V CA 4.331 66.735 62.300 0.172 0.000 1.082 111 V CB -1.216 30.719 31.823 0.187 0.000 0.680 111 V HN -0.109 8.192 8.190 0.186 0.000 0.469 112 A N -0.891 122.044 122.820 0.191 0.000 1.930 112 A HA -0.306 4.102 4.320 0.146 0.000 0.217 112 A C 1.952 179.598 177.584 0.103 0.000 1.175 112 A CA 3.173 55.294 52.037 0.140 0.000 0.627 112 A CB -0.894 18.163 19.000 0.095 0.000 0.815 112 A HN -0.314 7.927 8.150 0.191 0.024 0.443 113 H N -0.576 118.543 119.070 0.082 0.000 2.428 113 H HA -0.151 4.447 4.556 0.070 0.000 0.296 113 H C 2.496 177.870 175.328 0.077 0.000 1.062 113 H CA 3.453 59.544 56.048 0.071 0.000 1.350 113 H CB 0.644 30.439 29.762 0.055 0.000 1.403 113 H HN -0.660 7.709 8.280 0.321 0.104 0.533 114 L N 0.239 121.573 121.223 0.184 0.000 2.017 114 L HA -0.311 4.088 4.340 0.099 0.000 0.208 114 L C 1.156 178.097 176.870 0.119 0.000 1.073 114 L CA 3.138 58.044 54.840 0.110 0.000 0.745 114 L CB -0.205 41.888 42.059 0.057 0.000 0.894 114 L HN -0.161 8.111 8.230 0.199 0.077 0.432 115 K N -1.643 118.860 120.400 0.173 0.000 2.103 115 K HA -0.473 4.041 4.320 0.325 0.000 0.207 115 K C 2.313 179.058 176.600 0.241 0.000 1.048 115 K CA 3.445 59.888 56.287 0.259 0.000 0.930 115 K CB -0.364 32.297 32.500 0.267 0.000 0.716 115 K HN -0.124 8.232 8.250 0.177 0.000 0.444 116 Q N -0.442 119.435 119.800 0.128 0.000 2.167 116 Q HA -0.315 4.090 4.340 0.108 0.000 0.202 116 Q C 2.162 178.217 176.000 0.091 0.000 0.970 116 Q CA 2.875 58.724 55.803 0.077 0.000 0.855 116 Q CB -0.246 28.458 28.738 -0.057 0.000 0.911 116 Q HN -0.199 8.027 8.270 0.097 0.102 0.438 117 Q N 0.041 119.902 119.800 0.101 0.000 2.020 117 Q HA -0.306 4.086 4.340 0.086 0.000 0.202 117 Q C 2.555 178.599 176.000 0.074 0.000 0.982 117 Q CA 3.352 59.212 55.803 0.094 0.000 0.838 117 Q CB -0.029 28.776 28.738 0.111 0.000 0.899 117 Q HN -0.329 7.906 8.270 0.111 0.101 0.423 118 V N -0.596 119.363 119.914 0.076 0.000 2.490 118 V HA -0.471 3.627 4.120 -0.037 0.000 0.250 118 V C 1.973 177.992 176.094 -0.125 0.000 1.061 118 V CA 4.003 66.293 62.300 -0.017 0.000 1.064 118 V CB -0.354 31.491 31.823 0.037 0.000 0.670 118 V HN -0.279 7.974 8.190 0.105 0.000 0.461 119 S N -0.021 115.736 115.700 0.097 0.000 2.423 119 S HA -0.220 4.369 4.470 0.107 -0.055 0.231 119 S C 2.525 177.140 174.600 0.025 0.000 1.014 119 S CA 3.934 62.218 58.200 0.140 0.000 0.965 119 S CB -0.945 62.409 63.200 0.257 0.000 0.785 119 S HN 0.474 8.685 8.310 0.197 0.218 0.495 120 G N 0.904 109.716 108.800 0.019 0.000 2.403 120 G HA2 -0.143 3.826 3.960 0.016 0.000 0.216 120 G HA3 -0.143 3.830 3.960 0.022 0.000 0.216 120 G C -0.020 174.869 174.900 -0.018 0.000 1.154 120 G CA 1.661 46.767 45.100 0.010 0.000 0.784 120 G HN -0.465 7.702 8.290 0.038 0.146 0.538 121 L N -0.365 120.831 121.223 -0.044 0.000 2.194 121 L HA 0.032 4.352 4.340 -0.034 0.000 0.197 121 L C 1.484 178.282 176.870 -0.120 0.000 1.106 121 L CA 1.655 56.460 54.840 -0.058 0.000 0.785 121 L CB 0.840 42.882 42.059 -0.029 0.000 0.960 121 L HN -0.566 7.545 8.230 -0.044 0.093 0.465 122 E N -1.428 118.629 120.200 -0.238 0.000 2.476 122 E HA 0.120 4.343 4.350 -0.211 0.000 0.196 122 E C 2.391 178.639 176.600 -0.587 0.000 1.029 122 E CA -1.200 54.988 56.400 -0.353 0.000 0.896 122 E CB -0.258 29.215 29.700 -0.378 0.000 1.012 122 E HN 0.079 8.194 8.360 -0.257 0.091 0.475 123 G N 0.815 109.354 108.800 -0.435 0.000 2.724 123 G HA2 -0.280 3.503 3.960 -0.295 0.000 0.213 123 G HA3 -0.280 3.876 3.960 -0.002 -0.196 0.213 123 G C -0.314 174.655 174.900 0.116 0.000 1.137 123 G CA 0.871 45.864 45.100 -0.178 0.000 0.745 123 G HN -0.304 7.721 8.290 -0.278 0.099 0.567 124 V N 3.012 122.932 119.914 0.009 0.000 2.596 124 V HA -0.466 3.708 4.120 0.091 0.000 0.260 124 V C -0.892 175.377 176.094 0.292 0.000 0.968 124 V CA 1.488 63.861 62.300 0.122 0.000 1.172 124 V CB -1.107 30.757 31.823 0.067 0.000 1.014 124 V HN -0.371 7.587 8.190 -0.147 0.143 0.468 125 Q N 3.680 123.622 119.800 0.236 0.000 2.630 125 Q HA -0.362 4.042 4.340 0.107 0.000 0.210 125 Q C -0.166 175.925 176.000 0.152 0.000 1.400 125 Q CA 0.646 56.548 55.803 0.164 0.000 0.668 125 Q CB -0.592 28.202 28.738 0.093 0.000 0.781 125 Q HN -0.239 8.137 8.270 0.178 0.000 0.311 126 D N 0.470 120.860 120.400 -0.017 0.000 2.379 126 D HA -0.268 3.509 4.640 -1.437 0.000 0.243 126 D C -0.489 175.473 176.300 -0.563 0.000 1.088 126 D CA 1.350 55.026 54.000 -0.540 0.000 0.925 126 D CB -0.357 40.260 40.800 -0.304 0.000 0.888 126 D HN 0.460 8.849 8.370 0.031 0.000 0.529 127 D N -4.991 115.232 120.400 -0.295 0.000 2.474 127 D HA -0.075 4.355 4.640 -0.351 0.000 0.213 127 D C -0.617 175.616 176.300 -0.111 0.000 1.120 127 D CA -0.161 53.693 54.000 -0.243 0.000 0.836 127 D CB 0.183 40.875 40.800 -0.180 0.000 1.019 127 D HN -0.343 7.805 8.370 -0.160 0.125 0.507 128 L N -2.332 118.875 121.223 -0.026 0.000 2.298 128 L HA 0.056 4.430 4.340 0.058 0.000 0.209 128 L C -1.045 175.934 176.870 0.181 0.000 1.084 128 L CA 1.155 56.046 54.840 0.086 0.000 0.816 128 L CB 1.227 43.363 42.059 0.128 0.000 0.967 128 L HN -0.179 7.906 8.230 -0.023 0.131 0.460 129 F N -3.917 116.095 119.950 0.103 0.000 2.469 129 F HA 0.619 5.369 4.527 0.138 -0.140 0.332 129 F C -2.141 173.828 175.800 0.282 0.000 1.103 129 F CA -2.731 55.357 58.000 0.148 0.000 0.979 129 F CB 2.627 41.691 39.000 0.105 0.000 1.137 129 F HN -0.654 7.700 8.300 0.091 0.000 0.463 130 W N 4.890 126.191 121.300 0.002 0.000 3.573 130 W HA 0.278 4.821 4.660 -0.195 0.000 0.306 130 W C -3.134 173.408 176.519 0.039 0.000 1.227 130 W CA -1.117 56.179 57.345 -0.081 0.000 1.212 130 W CB 4.294 33.687 29.460 -0.112 0.000 1.331 130 W HN 0.833 9.121 8.180 0.361 0.109 0.524 131 L N 6.929 127.800 121.223 -0.587 0.000 2.295 131 L HA 0.694 5.027 4.340 -0.300 -0.173 0.285 131 L C -0.318 175.955 176.870 -0.995 0.000 1.035 131 L CA -0.667 53.817 54.840 -0.593 0.000 0.806 131 L CB 1.891 43.757 42.059 -0.322 0.000 1.214 131 L HN 0.195 8.058 8.230 -0.611 0.000 0.426 132 T N -0.170 114.086 114.554 -0.496 0.000 2.912 132 T HA 0.475 4.618 4.350 -0.457 -0.067 0.299 132 T C -1.698 173.005 174.700 0.006 0.000 1.052 132 T CA -1.681 60.215 62.100 -0.340 0.000 0.996 132 T CB 3.012 71.707 68.868 -0.289 0.000 1.070 132 T HN 0.396 8.481 8.240 -0.258 0.000 0.465 133 F N 6.236 126.100 119.950 -0.143 0.000 2.468 133 F HA 0.438 4.951 4.527 -0.022 0.000 0.250 133 F C 1.043 176.861 175.800 0.029 0.000 0.990 133 F CA -0.475 57.492 58.000 -0.056 0.000 1.043 133 F CB 1.739 40.674 39.000 -0.109 0.000 1.184 133 F HN -0.275 8.028 8.300 0.005 0.000 0.690 134 E N -0.027 119.764 120.200 -0.683 0.000 2.335 134 E HA -0.080 3.730 4.350 -0.901 0.000 0.191 134 E C -0.107 176.317 176.600 -0.293 0.000 1.150 134 E CA -0.296 55.675 56.400 -0.714 0.000 1.001 134 E CB -1.456 27.862 29.700 -0.636 0.000 1.127 134 E HN 0.390 8.499 8.360 -0.419 0.000 0.462 135 G N -2.383 106.314 108.800 -0.171 0.000 2.195 135 G HA2 -0.310 3.600 3.960 -0.083 0.000 0.246 135 G HA3 -0.310 3.584 3.960 -0.109 0.000 0.246 135 G C -1.078 173.768 174.900 -0.088 0.000 0.984 135 G CA 0.443 45.478 45.100 -0.108 0.000 0.633 135 G HN -0.491 7.582 8.290 -0.131 0.139 0.525 136 K N -0.333 120.001 120.400 -0.110 0.000 2.208 136 K HA 0.352 4.648 4.320 -0.041 0.000 0.247 136 K C -1.906 174.641 176.600 -0.089 0.000 0.953 136 K CA -3.434 52.805 56.287 -0.080 0.000 0.837 136 K CB 1.325 33.766 32.500 -0.098 0.000 1.131 136 K HN -0.454 7.618 8.250 -0.150 0.088 0.431 137 P HA -0.066 4.230 4.420 -0.206 0.000 0.241 137 P C -1.042 176.298 177.300 0.067 0.000 1.191 137 P CA 0.201 63.357 63.100 0.093 0.000 0.771 137 P CB 0.406 32.417 31.700 0.518 0.000 0.929 138 L N -3.163 118.013 121.223 -0.077 0.000 0.649 138 L HA -0.327 3.758 4.340 -0.425 0.000 0.356 138 L C -0.605 176.242 176.870 -0.038 0.000 1.024 138 L CA 0.422 55.115 54.840 -0.245 0.000 1.223 138 L CB -0.418 41.429 42.059 -0.354 0.000 0.103 138 L HN -0.528 7.562 8.230 -0.092 0.084 0.101 139 E N 0.080 120.257 120.200 -0.039 0.000 2.035 139 E HA 0.150 4.572 4.350 0.119 0.000 0.271 139 E C 0.204 176.927 176.600 0.205 0.000 0.953 139 E CA -1.328 55.156 56.400 0.140 0.000 0.777 139 E CB -0.259 29.564 29.700 0.204 0.000 1.104 139 E HN 0.171 8.376 8.360 -0.258 0.000 0.408 140 D N 5.867 126.380 120.400 0.189 0.000 2.371 140 D HA -0.316 4.455 4.640 0.217 0.000 0.221 140 D C 0.921 177.309 176.300 0.147 0.000 0.986 140 D CA 2.231 56.346 54.000 0.193 0.000 0.899 140 D CB 0.216 41.136 40.800 0.200 0.000 0.902 140 D HN 0.531 9.009 8.370 0.179 0.000 0.530 141 Q N -0.943 118.932 119.800 0.125 0.000 2.224 141 Q HA -0.173 4.218 4.340 0.086 0.000 0.203 141 Q C -0.176 175.891 176.000 0.112 0.000 0.970 141 Q CA 1.458 57.321 55.803 0.100 0.000 0.865 141 Q CB 0.206 28.991 28.738 0.079 0.000 0.922 141 Q HN -0.068 8.227 8.270 0.123 0.049 0.445 142 L N -1.148 120.166 121.223 0.153 0.000 2.387 142 L HA 0.435 4.825 4.340 0.084 0.000 0.266 142 L C -2.589 174.358 176.870 0.128 0.000 1.059 142 L CA -3.059 51.860 54.840 0.132 0.000 0.801 142 L CB -0.057 42.099 42.059 0.162 0.000 1.223 142 L HN -0.495 7.685 8.230 0.193 0.165 0.456 143 P HA 0.050 4.595 4.420 0.060 -0.089 0.274 143 P C -0.225 177.103 177.300 0.045 0.000 1.231 143 P CA -0.204 62.919 63.100 0.038 0.000 0.790 143 P CB 0.666 32.359 31.700 -0.010 0.000 0.951 144 L N 0.680 121.940 121.223 0.062 0.000 2.376 144 L HA -0.168 4.280 4.340 0.180 0.000 0.219 144 L C 1.589 178.468 176.870 0.014 0.000 1.133 144 L CA 1.652 56.541 54.840 0.082 0.000 0.816 144 L CB -0.303 41.791 42.059 0.058 0.000 0.933 144 L HN 0.930 9.072 8.230 0.051 0.119 0.449 145 G N -1.217 107.565 108.800 -0.030 0.000 2.469 145 G HA2 -0.438 3.499 3.960 -0.037 0.000 0.219 145 G HA3 -0.438 3.488 3.960 -0.057 0.000 0.219 145 G C 1.321 176.162 174.900 -0.098 0.000 1.150 145 G CA 2.260 47.327 45.100 -0.054 0.000 0.763 145 G HN -0.252 7.983 8.290 -0.024 0.041 0.561 146 E N 0.342 120.419 120.200 -0.206 0.000 2.110 146 E HA -0.202 4.013 4.350 -0.225 0.000 0.193 146 E C 1.360 177.756 176.600 -0.339 0.000 0.988 146 E CA 2.297 58.483 56.400 -0.357 0.000 0.804 146 E CB -0.339 28.986 29.700 -0.625 0.000 0.745 146 E HN -0.432 7.794 8.360 -0.204 0.011 0.458 147 Y N -3.227 117.098 120.300 0.041 0.000 2.500 147 Y HA 0.045 4.658 4.550 0.104 0.000 0.284 147 Y C 1.941 177.857 175.900 0.028 0.000 1.118 147 Y CA 0.755 58.901 58.100 0.076 0.000 1.241 147 Y CB 1.051 39.574 38.460 0.104 0.000 1.171 147 Y HN -0.820 7.337 8.280 -0.174 0.018 0.540 148 G N -2.111 106.745 108.800 0.094 0.000 3.189 148 G HA2 0.116 3.989 3.960 -0.145 0.000 0.225 148 G HA3 0.116 4.046 3.960 -0.058 -0.005 0.225 148 G C -0.142 174.728 174.900 -0.050 0.000 1.159 148 G CA -0.563 44.510 45.100 -0.045 0.000 0.763 148 G HN 0.359 8.588 8.290 0.087 0.113 0.549 149 L N -4.588 116.623 121.223 -0.019 0.000 2.197 149 L HA -0.184 4.139 4.340 -0.028 0.000 0.215 149 L C 0.179 177.035 176.870 -0.024 0.000 1.095 149 L CA 1.828 56.655 54.840 -0.022 0.000 0.764 149 L CB -0.467 41.583 42.059 -0.016 0.000 0.897 149 L HN -0.900 7.268 8.230 -0.004 0.060 0.436 150 K N -0.447 119.938 120.400 -0.025 0.000 2.316 150 K HA 0.276 4.589 4.320 -0.010 0.000 0.289 150 K C -0.919 175.639 176.600 -0.069 0.000 1.070 150 K CA -2.392 53.879 56.287 -0.027 0.000 0.928 150 K CB -0.167 32.339 32.500 0.010 0.000 1.039 150 K HN -0.490 7.699 8.250 -0.019 0.050 0.480 151 P HA -0.098 4.435 4.420 -0.065 -0.153 0.230 151 P C -0.091 177.169 177.300 -0.067 0.000 1.158 151 P CA 1.544 64.611 63.100 -0.056 0.000 0.769 151 P CB 0.296 31.977 31.700 -0.033 0.000 0.807 152 L N -5.187 116.001 121.223 -0.058 0.000 2.607 152 L HA 0.097 4.408 4.340 -0.049 0.000 0.228 152 L C -0.327 176.487 176.870 -0.093 0.000 1.123 152 L CA -0.647 54.165 54.840 -0.047 0.000 0.890 152 L CB -0.370 41.691 42.059 0.003 0.000 1.103 152 L HN -0.526 7.597 8.230 -0.044 0.081 0.468 153 S N 1.794 117.362 115.700 -0.220 0.000 2.465 153 S HA -0.143 4.040 4.470 -0.480 0.000 0.307 153 S C -0.383 173.821 174.600 -0.660 0.000 1.187 153 S CA 0.785 58.619 58.200 -0.611 0.000 1.141 153 S CB -0.245 62.475 63.200 -0.801 0.000 1.108 153 S HN -0.296 7.704 8.310 -0.184 0.199 0.525 154 T N 11.102 125.393 114.554 -0.439 0.000 2.997 154 T HA 0.306 4.692 4.350 -0.400 -0.276 0.311 154 T C -0.472 173.893 174.700 -0.559 0.000 1.079 154 T CA -0.429 61.412 62.100 -0.432 0.000 0.982 154 T CB 0.061 68.715 68.868 -0.357 0.000 1.032 154 T HN -0.127 8.055 8.240 -0.098 0.000 0.581 155 V N 6.749 126.351 119.914 -0.520 0.000 2.508 155 V HA -0.181 3.889 4.120 -0.083 0.000 0.281 155 V C -1.137 174.737 176.094 -0.367 0.000 1.041 155 V CA -0.103 62.000 62.300 -0.329 0.000 1.016 155 V CB -0.306 31.342 31.823 -0.292 0.000 0.984 155 V HN 0.348 8.247 8.190 -0.486 0.000 0.478 156 F N 7.752 127.697 119.950 -0.009 0.000 2.404 156 F HA 0.160 4.797 4.527 -0.011 -0.116 0.358 156 F C -0.407 175.348 175.800 -0.074 0.000 1.120 156 F CA -0.854 57.129 58.000 -0.027 0.000 1.144 156 F CB 0.932 39.926 39.000 -0.010 0.000 1.133 156 F HN 0.608 8.981 8.300 0.121 0.000 0.495 157 M N 5.573 125.230 119.600 0.095 0.000 2.429 157 M HA -0.047 4.443 4.480 0.017 0.000 0.334 157 M C -1.829 174.537 176.300 0.110 0.000 1.560 157 M CA -0.716 54.621 55.300 0.063 0.000 1.291 157 M CB -0.844 31.782 32.600 0.043 0.000 1.754 157 M HN 0.407 8.752 8.290 0.091 0.000 0.456 158 N N 7.004 125.758 118.700 0.091 0.000 2.466 158 N HA 0.337 5.131 4.740 0.091 0.000 0.294 158 N C -2.075 173.526 175.510 0.151 0.000 1.129 158 N CA -0.523 52.584 53.050 0.095 0.000 0.931 158 N CB 3.570 42.083 38.487 0.043 0.000 1.193 158 N HN 0.230 8.542 8.380 0.047 0.097 0.500 159 L N 0.435 121.734 121.223 0.127 0.000 2.341 159 L HA 0.671 5.283 4.340 0.197 -0.153 0.278 159 L C 0.147 177.084 176.870 0.112 0.000 1.005 159 L CA -1.287 53.639 54.840 0.144 0.000 0.818 159 L CB 2.925 45.055 42.059 0.117 0.000 1.259 159 L HN 0.305 8.591 8.230 0.093 0.000 0.418 160 R N 0.000 120.570 120.500 0.117 0.000 2.786 160 R HA 0.000 4.388 4.340 0.079 0.000 0.208 160 R CA 0.000 56.150 56.100 0.083 0.000 0.921 160 R CB 0.000 30.342 30.300 0.071 0.000 0.687 160 R HN 0.000 8.232 8.270 0.139 0.121 0.535