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 1bjx_1_A DATA FIRST_RESID 119 DATA SEQUENCE AATTLPDGAA AESLVESSEV AVIGFFKDVE SDSAKQFLQA AEAIDDIPFG DATA SEQUENCE ITSNSDVFSK YQLDKDGVVL FKKFDEGRNN FEGEVTKENL LDFIKHNQLP DATA SEQUENCE LVIEFTEQTA 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 119 A HA 0.000 4.267 4.320 -0.089 0.000 0.244 119 A C 0.000 177.588 177.584 0.007 0.000 1.274 119 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 119 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 120 A N 0.623 123.488 122.820 0.074 0.000 2.324 120 A HA 0.617 5.196 4.320 0.279 -0.092 0.330 120 A C -0.580 177.080 177.584 0.126 0.000 1.165 120 A CA -1.458 50.693 52.037 0.190 0.000 0.813 120 A CB 1.312 20.478 19.000 0.275 0.000 1.197 120 A HN 0.215 8.395 8.150 0.050 0.000 0.484 121 T N 1.246 115.870 114.554 0.116 0.000 2.824 121 T HA 0.164 4.546 4.350 0.055 0.000 0.277 121 T C -0.872 173.860 174.700 0.053 0.000 0.975 121 T CA -0.876 61.263 62.100 0.065 0.000 0.966 121 T CB 0.896 69.793 68.868 0.048 0.000 1.054 121 T HN 1.017 9.217 8.240 0.142 0.124 0.533 122 T N 6.182 120.755 114.554 0.032 0.000 2.781 122 T HA 0.297 4.809 4.350 0.029 -0.145 0.305 122 T C -0.556 174.146 174.700 0.004 0.000 1.001 122 T CA 0.171 62.285 62.100 0.022 0.000 0.950 122 T CB 0.110 68.991 68.868 0.021 0.000 0.955 122 T HN 0.206 8.463 8.240 0.027 0.000 0.471 123 L N 7.993 129.208 121.223 -0.012 0.000 2.360 123 L HA 0.422 4.747 4.340 -0.024 0.000 0.276 123 L C -0.362 176.503 176.870 -0.009 0.000 1.121 123 L CA -1.790 53.033 54.840 -0.027 0.000 0.845 123 L CB -0.270 41.746 42.059 -0.072 0.000 1.143 123 L HN -0.256 7.964 8.230 -0.016 0.000 0.452 124 P HA -0.076 4.349 4.420 0.009 0.000 0.217 124 P C -0.865 176.444 177.300 0.016 0.000 1.154 124 P CA 1.466 64.569 63.100 0.006 0.000 0.841 124 P CB 0.267 31.968 31.700 0.003 0.000 0.788 125 D N -5.980 114.428 120.400 0.014 0.000 2.946 125 D HA -0.056 4.617 4.640 0.056 0.000 0.337 125 D C 0.645 176.963 176.300 0.031 0.000 1.332 125 D CA -0.931 53.089 54.000 0.033 0.000 0.935 125 D CB 0.491 41.306 40.800 0.026 0.000 1.440 125 D HN -0.790 7.582 8.370 0.002 0.000 0.540 126 G N -2.934 105.895 108.800 0.048 0.000 2.470 126 G HA2 -0.248 3.755 3.960 0.071 0.000 0.220 126 G HA3 -0.248 3.733 3.960 0.034 0.000 0.220 126 G C 0.572 175.474 174.900 0.003 0.000 1.121 126 G CA 1.804 46.928 45.100 0.041 0.000 0.766 126 G HN 0.373 8.697 8.290 0.057 0.000 0.553 127 A N 0.904 123.723 122.820 -0.001 0.000 2.024 127 A HA -0.213 4.099 4.320 -0.014 0.000 0.220 127 A C 1.545 179.116 177.584 -0.022 0.000 1.164 127 A CA 2.634 54.664 52.037 -0.011 0.000 0.643 127 A CB -0.658 18.338 19.000 -0.007 0.000 0.806 127 A HN -0.534 7.763 8.150 0.007 -0.143 0.451 128 A N -2.876 119.927 122.820 -0.027 0.000 1.984 128 A HA 0.120 4.417 4.320 -0.040 0.000 0.214 128 A C 1.403 178.938 177.584 -0.082 0.000 1.173 128 A CA 1.616 53.625 52.037 -0.046 0.000 0.673 128 A CB -0.074 18.901 19.000 -0.041 0.000 0.830 128 A HN -0.265 7.740 8.150 -0.018 0.133 0.453 129 A N -1.240 121.530 122.820 -0.084 0.000 1.978 129 A HA -0.303 3.863 4.320 -0.257 0.000 0.220 129 A C 2.317 179.797 177.584 -0.173 0.000 1.170 129 A CA 3.148 55.092 52.037 -0.155 0.000 0.636 129 A CB -0.847 18.155 19.000 0.005 0.000 0.810 129 A HN -0.458 7.571 8.150 -0.046 0.094 0.448 130 E N -4.097 116.055 120.200 -0.079 0.000 2.140 130 E HA -0.124 4.202 4.350 -0.040 0.000 0.191 130 E C 2.042 178.611 176.600 -0.052 0.000 0.973 130 E CA 2.265 58.636 56.400 -0.050 0.000 0.829 130 E CB 0.508 30.195 29.700 -0.022 0.000 0.781 130 E HN -0.539 7.766 8.360 -0.054 0.023 0.466 131 S N 0.295 115.965 115.700 -0.050 0.000 2.428 131 S HA -0.168 4.285 4.470 -0.027 0.000 0.230 131 S C 1.997 176.567 174.600 -0.050 0.000 1.014 131 S CA 2.962 61.139 58.200 -0.038 0.000 0.957 131 S CB -0.043 63.139 63.200 -0.030 0.000 0.784 131 S HN -0.709 7.500 8.310 -0.050 0.070 0.499 132 L N 2.836 124.012 121.223 -0.079 0.000 1.976 132 L HA -0.247 4.060 4.340 -0.055 0.000 0.209 132 L C 1.281 178.105 176.870 -0.077 0.000 1.071 132 L CA 3.263 58.053 54.840 -0.084 0.000 0.746 132 L CB -0.089 41.889 42.059 -0.135 0.000 0.890 132 L HN 0.410 8.453 8.230 -0.096 0.129 0.432 133 V N -4.111 115.739 119.914 -0.106 0.000 2.568 133 V HA -0.470 3.631 4.120 -0.032 0.000 0.253 133 V C 2.302 178.379 176.094 -0.028 0.000 1.072 133 V CA 3.024 65.296 62.300 -0.047 0.000 1.084 133 V CB -1.003 30.813 31.823 -0.011 0.000 0.676 133 V HN -0.653 7.438 8.190 -0.165 0.000 0.469 134 E N -2.389 117.795 120.200 -0.028 0.000 2.230 134 E HA -0.191 4.150 4.350 -0.014 0.000 0.192 134 E C 1.181 177.773 176.600 -0.014 0.000 0.987 134 E CA 1.689 58.080 56.400 -0.017 0.000 0.841 134 E CB 0.094 29.786 29.700 -0.013 0.000 0.783 134 E HN -0.852 7.340 8.360 -0.038 0.145 0.481 135 S N -1.974 113.716 115.700 -0.016 0.000 2.399 135 S HA -0.172 4.295 4.470 -0.004 0.000 0.231 135 S C 0.204 174.804 174.600 -0.000 0.000 1.022 135 S CA 2.437 60.633 58.200 -0.007 0.000 0.983 135 S CB 0.684 63.879 63.200 -0.008 0.000 0.803 135 S HN -0.293 7.888 8.310 -0.025 0.114 0.480 136 S N -2.621 113.076 115.700 -0.004 0.000 2.579 136 S HA 0.273 4.750 4.470 0.011 0.000 0.272 136 S C -0.930 173.662 174.600 -0.013 0.000 1.141 136 S CA -1.215 56.987 58.200 0.004 0.000 0.843 136 S CB 2.411 65.622 63.200 0.018 0.000 1.122 136 S HN -0.759 7.523 8.310 -0.013 0.021 0.468 137 E N -0.089 120.108 120.200 -0.006 0.000 2.077 137 E HA -0.271 4.030 4.350 -0.082 0.000 0.193 137 E C -0.805 175.724 176.600 -0.118 0.000 0.989 137 E CA 1.972 58.340 56.400 -0.053 0.000 0.800 137 E CB 0.098 29.813 29.700 0.024 0.000 0.746 137 E HN 0.220 8.591 8.360 0.018 0.000 0.452 138 V N -0.821 119.078 119.914 -0.025 0.000 2.417 138 V HA 0.383 4.442 4.120 -0.102 0.000 0.291 138 V C -1.483 174.612 176.094 0.002 0.000 1.024 138 V CA -0.856 61.435 62.300 -0.015 0.000 0.861 138 V CB 0.980 32.863 31.823 0.100 0.000 0.985 138 V HN -0.765 7.439 8.190 0.022 0.000 0.436 139 A N 8.043 130.856 122.820 -0.012 0.000 2.589 139 A HA 0.550 4.838 4.320 -0.055 0.000 0.296 139 A C -3.130 174.435 177.584 -0.031 0.000 1.062 139 A CA -0.266 51.751 52.037 -0.035 0.000 0.686 139 A CB 3.752 22.738 19.000 -0.024 0.000 1.282 139 A HN 0.774 8.917 8.150 -0.011 0.000 0.404 140 V N 1.139 120.932 119.914 -0.201 0.000 2.864 140 V HA 0.366 4.594 4.120 0.181 0.000 0.314 140 V C -2.450 173.609 176.094 -0.058 0.000 1.073 140 V CA -2.159 60.068 62.300 -0.121 0.000 0.956 140 V CB 4.172 35.657 31.823 -0.563 0.000 1.023 140 V HN -0.081 7.912 8.190 -0.328 0.000 0.435 141 I N 4.722 125.383 120.570 0.151 0.000 2.534 141 I HA 0.556 4.845 4.170 -0.049 -0.148 0.286 141 I C -1.141 174.962 176.117 -0.023 0.000 1.094 141 I CA -1.132 60.151 61.300 -0.029 0.000 1.055 141 I CB 3.465 41.302 38.000 -0.272 0.000 1.225 141 I HN -0.136 8.305 8.210 0.386 0.000 0.435 142 G N 4.024 112.757 108.800 -0.111 0.000 2.477 142 G HA2 0.601 4.512 3.960 -0.081 0.000 0.304 142 G HA3 0.601 4.102 3.960 -0.765 0.000 0.304 142 G C -1.818 172.633 174.900 -0.749 0.000 1.175 142 G CA -1.613 43.267 45.100 -0.367 0.000 0.907 142 G HN 0.524 8.837 8.290 0.039 0.000 0.509 143 F N -1.377 118.156 119.950 -0.695 0.000 2.584 143 F HA 0.517 4.852 4.527 -0.548 -0.137 0.328 143 F C -1.623 173.942 175.800 -0.391 0.000 1.407 143 F CA -1.900 55.636 58.000 -0.773 0.000 1.145 143 F CB 0.431 38.675 39.000 -1.261 0.000 1.440 143 F HN -0.018 7.887 8.300 -0.507 0.091 0.580 144 F N 1.814 121.826 119.950 0.104 0.000 2.410 144 F HA 0.124 4.718 4.527 0.112 0.000 0.348 144 F C 0.172 176.138 175.800 0.276 0.000 1.106 144 F CA -0.206 57.873 58.000 0.132 0.000 1.163 144 F CB 1.638 40.580 39.000 -0.097 0.000 1.129 144 F HN -0.442 7.895 8.300 0.062 0.000 0.516 145 K N 1.714 122.354 120.400 0.401 0.000 2.228 145 K HA -0.128 4.144 4.320 -0.081 0.000 0.202 145 K C -0.208 176.440 176.600 0.079 0.000 1.051 145 K CA 1.699 58.050 56.287 0.106 0.000 0.960 145 K CB 0.256 32.792 32.500 0.060 0.000 0.743 145 K HN 0.336 8.840 8.250 0.424 0.000 0.458 146 D N -0.243 120.232 120.400 0.125 0.000 2.502 146 D HA 0.273 4.925 4.640 0.021 0.000 0.301 146 D C 0.211 176.510 176.300 -0.001 0.000 1.202 146 D CA -1.264 52.761 54.000 0.041 0.000 0.878 146 D CB 0.437 41.251 40.800 0.023 0.000 1.062 146 D HN -0.146 8.331 8.370 0.216 0.023 0.499 147 V N -3.612 116.312 119.914 0.018 0.000 2.660 147 V HA -0.338 3.705 4.120 -0.128 0.000 0.257 147 V C -0.114 175.933 176.094 -0.078 0.000 1.088 147 V CA 2.144 64.417 62.300 -0.046 0.000 1.106 147 V CB 0.017 31.849 31.823 0.016 0.000 0.686 147 V HN -0.084 8.139 8.190 0.055 0.000 0.481 148 E N -0.844 119.326 120.200 -0.048 0.000 2.445 148 E HA -0.029 4.294 4.350 -0.045 0.000 0.189 148 E C -0.509 176.055 176.600 -0.060 0.000 1.069 148 E CA 0.059 56.431 56.400 -0.046 0.000 0.871 148 E CB -0.169 29.515 29.700 -0.026 0.000 0.991 148 E HN 0.069 8.363 8.360 -0.029 0.049 0.481 149 S N -0.055 115.591 115.700 -0.089 0.000 2.590 149 S HA 0.264 4.700 4.470 -0.057 0.000 0.282 149 S C 0.581 175.110 174.600 -0.118 0.000 1.136 149 S CA -1.162 56.986 58.200 -0.086 0.000 1.030 149 S CB 2.308 65.461 63.200 -0.078 0.000 1.195 149 S HN -0.138 7.912 8.310 -0.114 0.192 0.506 150 D N 0.019 120.358 120.400 -0.103 0.000 2.162 150 D HA -0.107 4.481 4.640 -0.087 0.000 0.205 150 D C 2.003 178.204 176.300 -0.165 0.000 0.964 150 D CA 3.654 57.594 54.000 -0.100 0.000 0.847 150 D CB 0.102 40.870 40.800 -0.053 0.000 0.988 150 D HN 0.365 8.689 8.370 -0.077 0.000 0.480 151 S N -1.156 114.423 115.700 -0.202 0.000 2.420 151 S HA -0.303 4.084 4.470 -0.138 0.000 0.237 151 S C 1.389 175.521 174.600 -0.780 0.000 1.023 151 S CA 2.475 60.488 58.200 -0.310 0.000 0.991 151 S CB -0.086 63.013 63.200 -0.167 0.000 0.792 151 S HN -0.005 8.219 8.310 -0.143 0.000 0.488 152 A N 0.813 123.138 122.820 -0.824 0.000 1.943 152 A HA -0.090 3.389 4.320 -1.401 0.000 0.213 152 A C 1.509 178.931 177.584 -0.270 0.000 1.181 152 A CA 2.690 54.227 52.037 -0.833 0.000 0.653 152 A CB -0.455 18.199 19.000 -0.576 0.000 0.833 152 A HN -0.549 7.233 8.150 -0.557 0.033 0.451 153 K N -1.616 118.672 120.400 -0.186 0.000 2.020 153 K HA -0.432 3.856 4.320 -0.053 0.000 0.212 153 K C 2.488 179.071 176.600 -0.029 0.000 1.050 153 K CA 3.644 59.886 56.287 -0.075 0.000 0.929 153 K CB -0.631 31.827 32.500 -0.069 0.000 0.714 153 K HN -0.709 7.314 8.250 -0.221 0.094 0.443 154 Q N -2.884 116.898 119.800 -0.030 0.000 2.135 154 Q HA -0.256 4.200 4.340 0.003 -0.114 0.204 154 Q C 2.358 178.400 176.000 0.070 0.000 0.981 154 Q CA 2.827 58.639 55.803 0.016 0.000 0.856 154 Q CB -0.503 28.251 28.738 0.026 0.000 0.902 154 Q HN -0.668 7.559 8.270 -0.071 0.000 0.425 155 F N 1.231 121.134 119.950 -0.078 0.000 2.025 155 F HA -0.434 4.131 4.527 0.064 0.000 0.297 155 F C 1.894 177.707 175.800 0.021 0.000 1.132 155 F CA 3.755 61.767 58.000 0.020 0.000 1.191 155 F CB -0.183 38.848 39.000 0.051 0.000 0.963 155 F HN -0.866 7.432 8.300 0.154 0.094 0.481 156 L N -2.438 118.873 121.223 0.147 0.000 1.990 156 L HA -0.639 3.708 4.340 0.012 0.000 0.213 156 L C 2.091 178.916 176.870 -0.075 0.000 1.072 156 L CA 3.628 58.480 54.840 0.021 0.000 0.755 156 L CB -0.451 41.637 42.059 0.047 0.000 0.889 156 L HN -0.581 7.787 8.230 0.230 0.000 0.432 157 Q N -1.630 118.141 119.800 -0.048 0.000 2.045 157 Q HA -0.480 3.821 4.340 -0.065 0.000 0.206 157 Q C 2.616 178.553 176.000 -0.106 0.000 0.991 157 Q CA 3.296 59.060 55.803 -0.065 0.000 0.851 157 Q CB -0.165 28.551 28.738 -0.036 0.000 0.911 157 Q HN -0.310 7.951 8.270 -0.015 0.000 0.418 158 A N -2.192 120.561 122.820 -0.112 0.000 2.015 158 A HA -0.202 4.059 4.320 -0.099 0.000 0.219 158 A C 1.787 179.202 177.584 -0.281 0.000 1.163 158 A CA 2.412 54.365 52.037 -0.139 0.000 0.646 158 A CB -0.658 18.286 19.000 -0.094 0.000 0.806 158 A HN 0.327 8.316 8.150 -0.080 0.113 0.448 159 A N -2.019 120.559 122.820 -0.403 0.000 1.968 159 A HA -0.187 3.342 4.320 -1.317 0.000 0.217 159 A C 2.418 179.658 177.584 -0.574 0.000 1.169 159 A CA 2.487 54.044 52.037 -0.800 0.000 0.638 159 A CB -0.705 17.915 19.000 -0.632 0.000 0.812 159 A HN 0.181 7.919 8.150 -0.306 0.229 0.446 160 E N -2.208 117.803 120.200 -0.314 0.000 2.267 160 E HA -0.313 3.982 4.350 -0.199 -0.064 0.197 160 E C 1.360 177.843 176.600 -0.195 0.000 0.998 160 E CA 2.370 58.644 56.400 -0.210 0.000 0.830 160 E CB -0.609 29.012 29.700 -0.131 0.000 0.751 160 E HN 0.126 8.242 8.360 -0.252 0.093 0.491 161 A N -1.486 121.208 122.820 -0.210 0.000 1.865 161 A HA -0.175 4.082 4.320 -0.105 0.000 0.217 161 A C 0.578 178.073 177.584 -0.148 0.000 1.191 161 A CA 1.947 53.896 52.037 -0.147 0.000 0.623 161 A CB 0.437 19.359 19.000 -0.129 0.000 0.826 161 A HN -0.531 7.322 8.150 -0.243 0.152 0.444 162 I N -2.677 117.757 120.570 -0.226 0.000 2.392 162 I HA -0.080 4.041 4.170 -0.081 0.000 0.295 162 I C -1.257 174.758 176.117 -0.170 0.000 0.985 162 I CA -0.014 61.194 61.300 -0.153 0.000 1.221 162 I CB 1.189 39.125 38.000 -0.107 0.000 1.366 162 I HN -0.746 7.254 8.210 -0.349 0.000 0.467 163 D N 3.403 123.759 120.400 -0.073 0.000 2.473 163 D HA 0.032 4.626 4.640 -0.076 0.000 0.230 163 D C -0.200 176.109 176.300 0.014 0.000 1.097 163 D CA 0.596 54.568 54.000 -0.046 0.000 0.861 163 D CB 1.328 42.105 40.800 -0.037 0.000 1.114 163 D HN 0.200 8.545 8.370 -0.042 0.000 0.500 164 D N -1.177 119.242 120.400 0.033 0.000 2.348 164 D HA -0.130 4.538 4.640 0.046 0.000 0.216 164 D C -0.034 176.327 176.300 0.102 0.000 0.970 164 D CA 0.647 54.682 54.000 0.058 0.000 0.889 164 D CB -0.328 40.503 40.800 0.052 0.000 0.912 164 D HN -0.348 8.034 8.370 0.021 0.000 0.524 165 I N -0.567 120.100 120.570 0.161 0.000 2.359 165 I HA 0.236 4.514 4.170 0.180 0.000 0.294 165 I C -1.398 174.913 176.117 0.323 0.000 0.987 165 I CA -4.307 57.151 61.300 0.265 0.000 1.225 165 I CB -0.143 38.139 38.000 0.471 0.000 1.366 165 I HN -0.417 7.817 8.210 0.135 0.057 0.466 166 P HA 0.091 4.605 4.420 0.157 0.000 0.244 166 P C -1.563 175.845 177.300 0.180 0.000 1.769 166 P CA -0.877 62.317 63.100 0.157 0.000 1.102 166 P CB -1.696 30.044 31.700 0.066 0.000 1.937 167 F N 3.860 123.819 119.950 0.015 0.000 2.529 167 F HA -0.121 4.545 4.527 0.047 -0.112 0.365 167 F C 0.177 176.004 175.800 0.046 0.000 1.102 167 F CA 1.235 59.251 58.000 0.028 0.000 1.271 167 F CB 1.052 40.042 39.000 -0.017 0.000 1.120 167 F HN -0.083 8.534 8.300 0.578 0.030 0.579 168 G N 2.311 111.191 108.800 0.132 0.000 2.563 168 G HA2 0.823 5.073 3.960 0.104 0.000 0.302 168 G HA3 0.823 4.775 3.960 -0.014 0.000 0.302 168 G C -3.111 171.851 174.900 0.103 0.000 1.301 168 G CA -1.183 43.965 45.100 0.079 0.000 0.965 168 G HN 0.566 8.883 8.290 0.045 0.000 0.480 169 I N 1.213 121.820 120.570 0.062 0.000 2.692 169 I HA 0.519 4.770 4.170 -0.101 -0.142 0.293 169 I C -2.643 173.453 176.117 -0.035 0.000 1.200 169 I CA -1.071 60.239 61.300 0.016 0.000 1.036 169 I CB 3.685 41.801 38.000 0.193 0.000 1.258 169 I HN 0.314 8.554 8.210 0.050 0.000 0.421 170 T N 5.771 120.272 114.554 -0.089 0.000 2.853 170 T HA 0.486 4.861 4.350 0.041 0.000 0.311 170 T C -1.885 172.937 174.700 0.203 0.000 1.307 170 T CA -1.413 60.701 62.100 0.024 0.000 1.019 170 T CB 1.983 70.839 68.868 -0.021 0.000 1.264 170 T HN -0.125 7.990 8.240 -0.207 0.000 0.497 171 S N 3.357 119.174 115.700 0.195 0.000 2.603 171 S HA 0.377 5.224 4.470 0.378 -0.150 0.232 171 S C 0.440 174.996 174.600 -0.073 0.000 1.016 171 S CA -1.072 57.224 58.200 0.160 0.000 0.976 171 S CB 1.148 64.382 63.200 0.056 0.000 0.921 171 S HN 0.346 8.722 8.310 0.110 0.000 0.516 172 N N 3.791 122.531 118.700 0.068 0.000 2.178 172 N HA -0.149 4.562 4.740 -0.049 0.000 0.222 172 N C 0.205 175.666 175.510 -0.081 0.000 1.350 172 N CA 0.806 53.858 53.050 0.004 0.000 0.874 172 N CB 0.752 39.291 38.487 0.085 0.000 1.086 172 N HN -0.613 7.802 8.380 0.141 0.050 0.452 173 S N -1.457 114.230 115.700 -0.022 0.000 2.545 173 S HA -0.053 4.329 4.470 -0.147 0.000 0.232 173 S C 0.521 175.227 174.600 0.176 0.000 1.070 173 S CA 2.493 60.690 58.200 -0.004 0.000 0.923 173 S CB 0.808 63.980 63.200 -0.047 0.000 0.806 173 S HN 0.332 8.643 8.310 0.002 0.000 0.506 174 D N 1.589 122.071 120.400 0.136 0.000 2.182 174 D HA -0.206 4.492 4.640 0.097 0.000 0.201 174 D C 1.481 177.903 176.300 0.203 0.000 0.986 174 D CA 2.966 57.043 54.000 0.128 0.000 0.847 174 D CB -0.469 40.378 40.800 0.078 0.000 0.942 174 D HN 0.366 8.790 8.370 0.091 0.000 0.467 175 V N -1.620 118.488 119.914 0.323 0.000 2.591 175 V HA -0.301 4.009 4.120 0.317 0.000 0.249 175 V C 1.858 178.317 176.094 0.608 0.000 1.053 175 V CA 2.927 65.483 62.300 0.428 0.000 1.068 175 V CB -0.262 31.776 31.823 0.359 0.000 0.689 175 V HN -0.078 8.286 8.190 0.325 0.021 0.462 176 F N -0.357 119.782 119.950 0.315 0.000 2.094 176 F HA -0.270 4.444 4.527 0.310 0.000 0.291 176 F C 2.481 178.344 175.800 0.106 0.000 1.109 176 F CA 3.496 61.642 58.000 0.244 0.000 1.221 176 F CB -0.386 38.711 39.000 0.162 0.000 1.014 176 F HN -0.924 7.794 8.300 0.919 0.133 0.473 177 S N -0.955 114.916 115.700 0.285 0.000 2.440 177 S HA -0.341 4.195 4.470 0.109 0.000 0.240 177 S C 2.386 177.010 174.600 0.040 0.000 1.014 177 S CA 3.382 61.656 58.200 0.124 0.000 0.980 177 S CB -0.563 62.692 63.200 0.093 0.000 0.775 177 S HN 0.321 8.832 8.310 0.336 0.000 0.499 178 K N 2.090 122.503 120.400 0.022 0.000 1.991 178 K HA -0.247 3.973 4.320 -0.167 0.000 0.212 178 K C 1.229 177.631 176.600 -0.329 0.000 1.049 178 K CA 2.806 58.977 56.287 -0.194 0.000 0.932 178 K CB 0.108 32.452 32.500 -0.261 0.000 0.717 178 K HN -0.663 7.523 8.250 0.124 0.139 0.441 179 Y N -5.199 115.066 120.300 -0.059 0.000 2.470 179 Y HA 0.037 4.546 4.550 -0.069 0.000 0.302 179 Y C -1.798 174.022 175.900 -0.133 0.000 1.194 179 Y CA -0.459 57.562 58.100 -0.132 0.000 1.271 179 Y CB -0.611 37.657 38.460 -0.320 0.000 1.092 179 Y HN -0.711 7.578 8.280 0.016 0.000 0.513 180 Q N -2.868 116.940 119.800 0.014 0.000 2.453 180 Q HA -0.374 3.981 4.340 0.025 0.000 0.350 180 Q C -1.305 174.694 176.000 -0.002 0.000 1.447 180 Q CA 0.929 56.739 55.803 0.013 0.000 0.968 180 Q CB -2.487 26.253 28.738 0.004 0.000 1.175 180 Q HN -0.545 7.497 8.270 -0.003 0.226 0.354 181 L N -0.292 120.936 121.223 0.010 0.000 2.283 181 L HA 0.107 4.411 4.340 -0.059 0.000 0.281 181 L C -0.562 176.359 176.870 0.085 0.000 1.033 181 L CA -0.968 53.863 54.840 -0.016 0.000 0.848 181 L CB -0.340 41.632 42.059 -0.145 0.000 1.226 181 L HN -0.589 7.675 8.230 0.057 0.000 0.429 182 D N 3.368 123.797 120.400 0.050 0.000 2.221 182 D HA -0.236 4.442 4.640 0.064 0.000 0.204 182 D C -0.497 175.857 176.300 0.090 0.000 0.982 182 D CA 2.149 56.185 54.000 0.062 0.000 0.857 182 D CB 0.524 41.343 40.800 0.033 0.000 0.934 182 D HN 0.476 8.857 8.370 0.018 0.000 0.475 183 K N -3.535 116.926 120.400 0.102 0.000 2.175 183 K HA 0.174 4.581 4.320 0.146 0.000 0.257 183 K C -2.241 174.471 176.600 0.186 0.000 1.026 183 K CA -1.378 54.988 56.287 0.133 0.000 0.866 183 K CB 2.667 35.211 32.500 0.073 0.000 1.474 183 K HN -0.546 7.708 8.250 0.066 0.035 0.442 184 D N -0.845 119.658 120.400 0.173 0.000 2.361 184 D HA 0.113 5.125 4.640 0.306 -0.189 0.239 184 D C -0.022 176.180 176.300 -0.164 0.000 1.200 184 D CA -0.394 53.665 54.000 0.099 0.000 0.915 184 D CB 0.731 41.600 40.800 0.114 0.000 1.170 184 D HN -0.128 8.332 8.370 0.149 0.000 0.444 185 G N -3.315 105.237 108.800 -0.413 0.000 2.498 185 G HA2 0.114 3.858 3.960 -0.359 0.000 0.301 185 G HA3 0.114 3.893 3.960 -0.302 0.000 0.301 185 G C -2.255 172.368 174.900 -0.463 0.000 1.577 185 G CA -0.272 44.587 45.100 -0.401 0.000 0.868 185 G HN -0.086 7.769 8.290 -0.541 0.110 0.599 186 V N 0.198 119.861 119.914 -0.418 0.000 2.417 186 V HA 0.395 4.424 4.120 -0.152 0.000 0.291 186 V C -2.296 173.763 176.094 -0.059 0.000 1.024 186 V CA -2.730 59.416 62.300 -0.256 0.000 0.861 186 V CB 1.162 32.774 31.823 -0.352 0.000 0.985 186 V HN 0.101 8.071 8.190 -0.366 0.000 0.436 187 V N 5.112 125.096 119.914 0.116 0.000 3.102 187 V HA 0.296 4.575 4.120 0.265 0.000 0.312 187 V C -1.842 174.383 176.094 0.217 0.000 1.135 187 V CA -1.663 60.716 62.300 0.132 0.000 1.022 187 V CB 4.200 35.913 31.823 -0.184 0.000 1.056 187 V HN -0.470 7.868 8.190 0.247 0.000 0.436 188 L N 0.251 121.543 121.223 0.117 0.000 2.313 188 L HA 0.818 5.274 4.340 0.193 0.000 0.268 188 L C -2.063 174.634 176.870 -0.288 0.000 1.010 188 L CA -1.317 53.551 54.840 0.047 0.000 0.814 188 L CB 3.394 45.463 42.059 0.017 0.000 1.304 188 L HN 0.187 8.490 8.230 0.121 0.000 0.441 189 F N 0.473 120.380 119.950 -0.072 0.000 2.507 189 F HA 0.596 5.228 4.527 -0.073 -0.148 0.328 189 F C -1.623 174.083 175.800 -0.158 0.000 1.136 189 F CA -1.609 56.338 58.000 -0.089 0.000 0.930 189 F CB 3.087 42.049 39.000 -0.063 0.000 1.166 189 F HN 0.785 9.122 8.300 0.229 0.100 0.436 190 K N 0.670 120.999 120.400 -0.119 0.000 2.480 190 K HA 0.927 5.179 4.320 -0.413 -0.179 0.258 190 K C -0.339 175.994 176.600 -0.444 0.000 0.990 190 K CA -2.199 53.829 56.287 -0.431 0.000 0.857 190 K CB 3.572 35.705 32.500 -0.612 0.000 1.384 190 K HN 0.133 8.309 8.250 -0.124 0.000 0.446 191 K N 0.314 120.326 120.400 -0.646 0.000 2.284 191 K HA -0.020 4.194 4.320 -0.176 0.000 0.198 191 K C 0.084 176.540 176.600 -0.240 0.000 1.048 191 K CA 1.789 57.880 56.287 -0.327 0.000 0.987 191 K CB 0.464 32.824 32.500 -0.233 0.000 0.800 191 K HN 0.226 7.909 8.250 -0.946 0.000 0.486 192 F N -3.799 116.156 119.950 0.009 0.000 2.321 192 F HA 0.162 4.690 4.527 0.002 0.000 0.318 192 F C -1.351 174.441 175.800 -0.013 0.000 1.129 192 F CA -2.861 55.138 58.000 -0.002 0.000 1.074 192 F CB 0.003 39.000 39.000 -0.005 0.000 1.432 192 F HN -0.685 6.623 8.300 -1.654 0.000 0.502 193 D N -2.383 118.232 120.400 0.358 0.000 3.347 193 D HA -0.437 4.269 4.640 0.111 0.000 0.234 193 D C 0.621 176.985 176.300 0.106 0.000 1.753 193 D CA 1.303 55.418 54.000 0.191 0.000 1.103 193 D CB -0.278 40.669 40.800 0.245 0.000 0.762 193 D HN 0.045 8.600 8.370 0.308 0.000 0.910 194 E N 0.881 121.117 120.200 0.061 0.000 2.033 194 E HA -0.214 4.147 4.350 0.018 0.000 0.199 194 E C 0.180 176.780 176.600 0.001 0.000 1.011 194 E CA 1.777 58.188 56.400 0.018 0.000 0.815 194 E CB 0.087 29.785 29.700 -0.004 0.000 0.755 194 E HN 0.413 8.809 8.360 0.060 0.000 0.451 195 G N -3.192 105.594 108.800 -0.023 0.000 2.428 195 G HA2 -0.188 3.913 3.960 -0.100 0.000 0.199 195 G HA3 -0.188 3.750 3.960 -0.038 0.000 0.199 195 G C -1.561 173.253 174.900 -0.143 0.000 1.005 195 G CA -0.208 44.852 45.100 -0.068 0.000 0.671 195 G HN -0.018 8.267 8.290 -0.009 0.000 0.485 196 R N 0.291 120.695 120.500 -0.160 0.000 2.867 196 R HA 0.768 4.946 4.340 -0.521 -0.150 0.268 196 R C -1.661 174.514 176.300 -0.207 0.000 1.014 196 R CA -1.493 54.424 56.100 -0.305 0.000 0.946 196 R CB 3.575 33.726 30.300 -0.249 0.000 1.208 196 R HN -0.367 7.779 8.270 -0.099 0.065 0.477 197 N N 1.794 120.363 118.700 -0.218 0.000 3.512 197 N HA 0.342 5.063 4.740 -0.033 0.000 0.360 197 N C -2.337 173.205 175.510 0.053 0.000 1.593 197 N CA -0.479 52.554 53.050 -0.029 0.000 0.672 197 N CB 3.758 42.257 38.487 0.020 0.000 2.105 197 N HN 0.026 8.188 8.380 -0.363 0.000 0.645 198 N N -2.710 116.157 118.700 0.278 0.000 3.357 198 N HA 0.001 4.763 4.740 0.037 0.000 0.206 198 N C -1.838 173.752 175.510 0.133 0.000 1.458 198 N CA 0.060 53.190 53.050 0.132 0.000 0.776 198 N CB 0.421 38.928 38.487 0.035 0.000 1.626 198 N HN -0.075 8.636 8.380 0.552 0.000 0.644 199 F N 3.528 123.293 119.950 -0.308 0.000 2.572 199 F HA -0.144 3.846 4.527 -0.894 0.000 0.370 199 F C -0.974 174.654 175.800 -0.287 0.000 1.103 199 F CA 2.121 59.682 58.000 -0.733 0.000 1.286 199 F CB 0.823 39.181 39.000 -1.070 0.000 1.105 199 F HN -0.424 7.871 8.300 -0.008 0.000 0.583 200 E N 5.509 125.350 120.200 -0.597 0.000 2.489 200 E HA 0.127 4.457 4.350 -0.032 0.000 0.201 200 E C -0.801 175.634 176.600 -0.275 0.000 0.752 200 E CA -1.045 55.215 56.400 -0.233 0.000 0.948 200 E CB 2.842 32.438 29.700 -0.173 0.000 1.871 200 E HN -0.128 7.546 8.360 -1.143 0.000 0.383 201 G N 0.154 108.879 108.800 -0.125 0.000 2.581 201 G HA2 -0.325 3.622 3.960 -0.021 0.000 0.291 201 G HA3 -0.325 3.569 3.960 -0.111 0.000 0.291 201 G C -1.013 173.946 174.900 0.099 0.000 1.277 201 G CA 0.123 45.194 45.100 -0.050 0.000 0.959 201 G HN 0.068 8.302 8.290 -0.093 0.000 0.554 202 E N 1.000 121.289 120.200 0.148 0.000 2.227 202 E HA 0.164 4.638 4.350 0.207 0.000 0.268 202 E C -0.856 175.981 176.600 0.395 0.000 0.990 202 E CA -1.388 55.147 56.400 0.225 0.000 0.856 202 E CB 1.850 31.632 29.700 0.135 0.000 1.159 202 E HN 0.028 8.442 8.360 0.090 0.000 0.401 203 V N 1.855 121.943 119.914 0.291 0.000 2.389 203 V HA 0.052 4.262 4.120 0.149 0.000 0.264 203 V C -0.636 175.557 176.094 0.164 0.000 1.049 203 V CA -0.167 62.248 62.300 0.191 0.000 0.932 203 V CB -0.913 31.005 31.823 0.157 0.000 1.011 203 V HN 0.158 8.481 8.190 0.221 0.000 0.475 204 T N 2.564 117.233 114.554 0.191 0.000 2.932 204 T HA 0.396 4.984 4.350 0.090 -0.184 0.318 204 T C -0.033 174.737 174.700 0.116 0.000 1.265 204 T CA -2.010 60.166 62.100 0.127 0.000 1.036 204 T CB 2.841 71.782 68.868 0.123 0.000 1.209 204 T HN -0.341 8.067 8.240 0.280 0.000 0.484 205 K N 4.448 124.889 120.400 0.069 0.000 2.034 205 K HA -0.480 3.858 4.320 0.031 0.000 0.214 205 K C 1.606 178.244 176.600 0.062 0.000 1.051 205 K CA 4.798 61.112 56.287 0.045 0.000 0.931 205 K CB 0.065 32.575 32.500 0.016 0.000 0.715 205 K HN 0.046 8.520 8.250 0.053 -0.193 0.446 206 E N -3.610 116.627 120.200 0.061 0.000 2.118 206 E HA -0.331 4.043 4.350 0.040 0.000 0.195 206 E C 2.351 179.002 176.600 0.085 0.000 0.992 206 E CA 2.762 59.196 56.400 0.056 0.000 0.804 206 E CB -0.935 28.793 29.700 0.046 0.000 0.741 206 E HN 0.441 8.835 8.360 0.056 0.000 0.458 207 N N 0.337 119.122 118.700 0.141 0.000 2.135 207 N HA -0.156 4.654 4.740 0.116 0.000 0.186 207 N C 2.185 177.894 175.510 0.331 0.000 1.027 207 N CA 2.048 55.227 53.050 0.215 0.000 0.849 207 N CB -0.106 38.586 38.487 0.342 0.000 1.002 207 N HN -0.821 7.546 8.380 0.145 0.100 0.425 208 L N 0.227 121.641 121.223 0.317 0.000 1.990 208 L HA -0.442 4.165 4.340 0.446 0.000 0.213 208 L C 1.756 178.779 176.870 0.255 0.000 1.072 208 L CA 3.791 58.811 54.840 0.300 0.000 0.755 208 L CB -0.302 41.823 42.059 0.109 0.000 0.889 208 L HN 0.439 8.707 8.230 0.243 0.108 0.432 209 L N -4.363 116.945 121.223 0.140 0.000 2.189 209 L HA -0.439 3.963 4.340 0.104 0.000 0.214 209 L C 2.115 179.036 176.870 0.084 0.000 1.097 209 L CA 3.335 58.234 54.840 0.097 0.000 0.764 209 L CB -0.652 41.435 42.059 0.046 0.000 0.900 209 L HN -0.072 8.222 8.230 0.108 0.000 0.436 210 D N -0.870 119.561 120.400 0.052 0.000 2.120 210 D HA -0.226 4.286 4.640 -0.212 0.000 0.202 210 D C 1.923 178.145 176.300 -0.130 0.000 0.972 210 D CA 2.991 56.893 54.000 -0.165 0.000 0.837 210 D CB 0.043 40.711 40.800 -0.219 0.000 0.989 210 D HN -0.719 7.563 8.370 0.097 0.146 0.469 211 F N 0.949 120.880 119.950 -0.031 0.000 2.043 211 F HA -0.477 4.079 4.527 0.049 0.000 0.297 211 F C 1.470 177.358 175.800 0.146 0.000 1.121 211 F CA 3.606 61.667 58.000 0.101 0.000 1.199 211 F CB 0.154 39.354 39.000 0.334 0.000 0.968 211 F HN -0.037 8.481 8.300 0.364 0.000 0.478 212 I N -2.197 118.512 120.570 0.231 0.000 2.052 212 I HA -0.565 3.645 4.170 0.067 0.000 0.235 212 I C 2.717 178.886 176.117 0.087 0.000 1.046 212 I CA 2.883 64.263 61.300 0.134 0.000 1.308 212 I CB -1.407 36.744 38.000 0.251 0.000 1.031 212 I HN -0.069 8.375 8.210 0.389 0.000 0.395 213 K N -1.090 119.387 120.400 0.127 0.000 2.218 213 K HA -0.364 4.022 4.320 0.110 0.000 0.205 213 K C 1.982 178.716 176.600 0.223 0.000 1.046 213 K CA 3.027 59.405 56.287 0.153 0.000 0.933 213 K CB -0.305 32.294 32.500 0.166 0.000 0.728 213 K HN -0.570 7.759 8.250 0.132 0.000 0.454 214 H N -4.633 114.402 119.070 -0.057 0.000 2.551 214 H HA 0.037 4.550 4.556 -0.072 0.000 0.266 214 H C 0.670 175.891 175.328 -0.178 0.000 0.964 214 H CA 1.543 57.528 56.048 -0.104 0.000 1.180 214 H CB 0.270 29.976 29.762 -0.093 0.000 1.408 214 H HN -0.149 8.084 8.280 0.193 0.163 0.563 215 N N -2.877 115.759 118.700 -0.107 0.000 2.288 215 N HA 0.001 4.623 4.740 -0.197 0.000 0.199 215 N C -0.006 175.509 175.510 0.008 0.000 1.043 215 N CA 1.636 54.592 53.050 -0.157 0.000 0.947 215 N CB 1.498 39.816 38.487 -0.281 0.000 1.140 215 N HN -0.151 7.994 8.380 -0.077 0.188 0.490 216 Q N -0.440 119.414 119.800 0.091 0.000 2.722 216 Q HA -0.140 4.484 4.340 0.472 0.000 0.214 216 Q C -0.452 175.524 176.000 -0.041 0.000 1.109 216 Q CA 0.330 56.255 55.803 0.203 0.000 1.066 216 Q CB 0.809 29.704 28.738 0.261 0.000 1.290 216 Q HN -0.682 7.622 8.270 0.058 0.000 0.620 217 L N -3.674 117.429 121.223 -0.199 0.000 3.121 217 L HA -0.234 3.946 4.340 -0.267 0.000 0.581 217 L C -1.925 174.807 176.870 -0.230 0.000 1.002 217 L CA -0.782 53.929 54.840 -0.216 0.000 1.291 217 L CB -1.176 40.832 42.059 -0.084 0.000 1.409 217 L HN 0.285 8.360 8.230 -0.260 0.000 0.691 218 P HA 0.121 4.419 4.420 -0.203 0.000 0.286 218 P C -0.334 176.874 177.300 -0.153 0.000 1.293 218 P CA -0.724 62.242 63.100 -0.223 0.000 0.770 218 P CB 0.714 32.270 31.700 -0.240 0.000 1.206 219 L N -1.434 119.714 121.223 -0.124 0.000 2.348 219 L HA -0.103 4.175 4.340 -0.104 0.000 0.200 219 L C -0.626 176.196 176.870 -0.080 0.000 1.154 219 L CA 0.452 55.233 54.840 -0.097 0.000 0.856 219 L CB 0.154 42.165 42.059 -0.079 0.000 1.297 219 L HN -0.107 8.050 8.230 -0.121 0.000 0.550 220 V N -0.958 118.923 119.914 -0.055 0.000 2.851 220 V HA 0.095 4.187 4.120 -0.046 0.000 0.307 220 V C -0.987 175.099 176.094 -0.013 0.000 1.129 220 V CA -1.031 61.245 62.300 -0.039 0.000 0.932 220 V CB 2.736 34.535 31.823 -0.040 0.000 1.024 220 V HN -0.002 8.159 8.190 -0.048 0.000 0.426 221 I N 7.770 128.335 120.570 -0.008 0.000 2.501 221 I HA -0.078 4.096 4.170 0.007 0.000 0.305 221 I C -0.894 175.244 176.117 0.035 0.000 1.197 221 I CA 0.957 62.261 61.300 0.008 0.000 1.793 221 I CB -1.106 36.894 38.000 0.000 0.000 1.521 221 I HN 0.452 8.652 8.210 -0.017 0.000 0.843 222 E N 4.495 124.735 120.200 0.065 0.000 2.363 222 E HA 0.090 4.519 4.350 0.133 0.000 0.281 222 E C -0.844 175.917 176.600 0.269 0.000 0.953 222 E CA -0.646 55.841 56.400 0.145 0.000 0.778 222 E CB 2.784 32.553 29.700 0.115 0.000 1.220 222 E HN -0.308 8.057 8.360 0.056 0.029 0.431 223 F N 0.868 120.807 119.950 -0.017 0.000 1.910 223 F HA -0.304 4.215 4.527 -0.013 0.000 0.252 223 F C -0.771 175.019 175.800 -0.018 0.000 0.130 223 F CA 0.934 58.925 58.000 -0.016 0.000 0.735 223 F CB -0.033 38.957 39.000 -0.016 0.000 3.269 223 F HN 0.029 8.511 8.300 0.303 0.000 0.427 224 T N -0.069 114.570 114.554 0.141 0.000 3.684 224 T HA 0.035 4.422 4.350 0.061 0.000 0.317 224 T C -1.031 173.713 174.700 0.074 0.000 0.922 224 T CA 0.092 62.230 62.100 0.062 0.000 0.999 224 T CB 0.058 68.919 68.868 -0.011 0.000 1.204 224 T HN -0.084 8.273 8.240 0.196 0.000 0.534 225 E N -0.202 120.084 120.200 0.142 0.000 2.240 225 E HA -0.394 4.035 4.350 0.131 0.000 0.194 225 E C -1.474 175.168 176.600 0.070 0.000 1.385 225 E CA 0.693 57.155 56.400 0.104 0.000 0.686 225 E CB -0.876 28.856 29.700 0.054 0.000 1.125 225 E HN 0.096 8.602 8.360 0.244 0.000 0.359 226 Q N 0.283 120.130 119.800 0.078 0.000 2.318 226 Q HA -0.313 4.035 4.340 0.012 0.000 0.270 226 Q C -0.649 175.372 176.000 0.035 0.000 1.237 226 Q CA 1.522 57.345 55.803 0.034 0.000 0.937 226 Q CB -0.107 28.643 28.738 0.021 0.000 1.375 226 Q HN 0.168 8.515 8.270 0.128 0.000 0.452 227 T N 4.677 119.245 114.554 0.023 0.000 3.550 227 T HA 0.092 4.455 4.350 0.022 0.000 0.261 227 T C -0.457 174.250 174.700 0.012 0.000 0.990 227 T CA -0.039 62.073 62.100 0.020 0.000 1.142 227 T CB 0.520 69.402 68.868 0.023 0.000 1.173 227 T HN 0.019 8.270 8.240 0.018 0.000 0.405 228 A N 0.000 122.825 122.820 0.009 0.000 2.254 228 A HA 0.000 4.323 4.320 0.005 0.000 0.244 228 A CA 0.000 52.040 52.037 0.004 0.000 0.836 228 A CB 0.000 19.002 19.000 0.003 0.000 0.831 228 A HN 0.000 8.156 8.150 0.010 0.000 0.486