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 1d1n_1_A DATA FIRST_RESID 143 DATA SEQUENCE YEEKVIGQAE VRQTFKVSKV GTIAGCYVTD GKITRDSKVR LIRQGIVVYE DATA SEQUENCE GEIDSLKRYK DDVREVAQGY ECGLTIKNFN DIKEGDVIEA YVMQEVARA 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 143 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 143 Y C 0.000 175.903 175.900 0.005 0.000 1.272 143 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 143 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 144 E N 2.000 122.330 120.200 0.217 0.000 2.227 144 E HA 0.231 4.653 4.350 0.121 0.000 0.268 144 E C 0.062 176.762 176.600 0.168 0.000 0.990 144 E CA -0.339 56.150 56.400 0.148 0.000 0.856 144 E CB 1.485 31.234 29.700 0.081 0.000 1.159 144 E HN 0.146 8.622 8.360 0.193 0.000 0.401 145 E N 2.263 122.546 120.200 0.137 0.000 2.392 145 E HA 0.071 4.532 4.350 0.104 -0.049 0.307 145 E C -0.263 176.403 176.600 0.111 0.000 1.505 145 E CA -0.501 55.970 56.400 0.118 0.000 1.716 145 E CB -1.565 28.205 29.700 0.118 0.000 1.450 145 E HN 0.318 8.751 8.360 0.121 0.000 0.484 146 K N 0.972 121.423 120.400 0.084 0.000 2.293 146 K HA -0.182 4.180 4.320 0.070 0.000 0.248 146 K C -0.282 176.365 176.600 0.079 0.000 1.094 146 K CA 0.357 56.686 56.287 0.070 0.000 0.824 146 K CB 1.423 33.951 32.500 0.047 0.000 1.106 146 K HN -0.551 7.674 8.250 0.081 0.074 0.514 147 V N -1.779 118.171 119.914 0.061 0.000 2.763 147 V HA -0.220 4.059 4.120 0.105 -0.096 0.306 147 V C 0.372 176.493 176.094 0.044 0.000 1.059 147 V CA 1.831 64.170 62.300 0.064 0.000 1.138 147 V CB 0.278 32.122 31.823 0.035 0.000 0.940 147 V HN 0.228 8.444 8.190 0.044 0.000 0.489 148 I N 4.659 125.257 120.570 0.046 0.000 4.338 148 I HA 0.257 4.431 4.170 0.006 0.000 0.329 148 I C -1.561 174.564 176.117 0.013 0.000 1.378 148 I CA -1.287 60.022 61.300 0.015 0.000 1.170 148 I CB 1.830 39.827 38.000 -0.006 0.000 1.206 148 I HN 0.815 8.964 8.210 0.074 0.106 0.432 149 G N -0.788 108.028 108.800 0.026 0.000 3.876 149 G HA2 -0.034 3.957 3.960 0.010 0.000 0.249 149 G HA3 -0.034 4.054 3.960 0.023 -0.113 0.249 149 G C -2.564 172.351 174.900 0.025 0.000 3.894 149 G CA 0.598 45.711 45.100 0.021 0.000 0.527 149 G HN -0.653 7.660 8.290 0.039 0.000 0.244 150 Q N 2.432 122.236 119.800 0.006 0.000 2.256 150 Q HA 0.165 4.516 4.340 0.017 0.000 0.254 150 Q C -1.853 174.127 176.000 -0.034 0.000 0.916 150 Q CA 0.050 55.850 55.803 -0.004 0.000 0.932 150 Q CB 2.034 30.763 28.738 -0.015 0.000 1.207 150 Q HN 0.137 8.405 8.270 -0.003 0.000 0.426 151 A N 4.167 126.978 122.820 -0.015 0.000 2.588 151 A HA 0.840 5.194 4.320 -0.114 -0.102 0.290 151 A C -2.397 175.195 177.584 0.015 0.000 1.136 151 A CA -1.318 50.701 52.037 -0.030 0.000 0.681 151 A CB 4.277 23.288 19.000 0.017 0.000 1.282 151 A HN 0.998 9.040 8.150 0.011 0.115 0.421 152 E N -1.001 119.226 120.200 0.045 0.000 2.165 152 E HA 0.348 4.744 4.350 0.076 0.000 0.266 152 E C -0.751 175.925 176.600 0.127 0.000 0.889 152 E CA -2.015 54.440 56.400 0.092 0.000 0.756 152 E CB 3.374 33.142 29.700 0.113 0.000 1.131 152 E HN 0.674 8.990 8.360 0.041 0.069 0.411 153 V N 6.556 126.540 119.914 0.117 0.000 2.644 153 V HA -0.380 4.033 4.120 0.131 -0.215 0.305 153 V C -0.242 175.912 176.094 0.099 0.000 1.053 153 V CA 1.935 64.306 62.300 0.118 0.000 1.186 153 V CB 0.516 32.408 31.823 0.115 0.000 0.895 153 V HN 0.322 8.579 8.190 0.111 0.000 0.490 154 R N 6.982 127.541 120.500 0.098 0.000 2.048 154 R HA 0.027 4.404 4.340 0.060 0.000 0.221 154 R C 0.306 176.637 176.300 0.051 0.000 1.174 154 R CA 0.343 56.486 56.100 0.071 0.000 0.971 154 R CB 0.500 30.843 30.300 0.072 0.000 0.863 154 R HN 0.945 9.133 8.270 0.112 0.149 0.439 155 Q N -4.529 115.316 119.800 0.073 0.000 2.776 155 Q HA 0.173 4.618 4.340 0.013 -0.097 0.347 155 Q C -2.306 173.752 176.000 0.097 0.000 0.749 155 Q CA -0.348 55.483 55.803 0.048 0.000 0.866 155 Q CB 3.563 32.306 28.738 0.007 0.000 1.270 155 Q HN -0.678 7.654 8.270 0.104 0.000 0.512 156 T N -3.627 110.970 114.554 0.073 0.000 2.812 156 T HA 0.286 4.924 4.350 0.270 -0.126 0.294 156 T C -1.396 173.424 174.700 0.200 0.000 1.159 156 T CA -1.981 60.212 62.100 0.156 0.000 1.008 156 T CB 2.311 71.172 68.868 -0.012 0.000 1.289 156 T HN 0.017 8.248 8.240 -0.016 0.000 0.514 157 F N -0.183 119.752 119.950 -0.026 0.000 2.550 157 F HA 0.059 4.577 4.527 -0.016 0.000 0.348 157 F C -0.427 175.360 175.800 -0.022 0.000 1.219 157 F CA -1.047 56.945 58.000 -0.013 0.000 1.203 157 F CB 0.917 39.924 39.000 0.012 0.000 1.436 157 F HN 0.136 8.500 8.300 0.333 0.136 0.541 158 K N 5.256 125.669 120.400 0.023 0.000 2.751 158 K HA 0.181 4.775 4.320 0.030 -0.256 0.252 158 K C -1.111 175.488 176.600 -0.001 0.000 1.277 158 K CA -1.276 55.012 56.287 0.002 0.000 1.226 158 K CB -1.427 31.043 32.500 -0.049 0.000 1.658 158 K HN 0.418 8.635 8.250 -0.055 0.000 0.303 159 V N 1.354 121.297 119.914 0.048 0.000 2.863 159 V HA -0.077 4.045 4.120 0.005 0.000 0.307 159 V C -0.512 175.606 176.094 0.039 0.000 1.061 159 V CA -1.137 61.189 62.300 0.043 0.000 1.024 159 V CB 1.309 33.197 31.823 0.108 0.000 1.049 159 V HN -0.360 7.813 8.190 0.106 0.081 0.471 160 S N 1.815 117.531 115.700 0.026 0.000 2.677 160 S HA 0.066 4.549 4.470 0.021 0.000 0.246 160 S C -0.296 174.321 174.600 0.029 0.000 1.005 160 S CA 1.020 59.233 58.200 0.022 0.000 1.062 160 S CB -0.150 63.056 63.200 0.011 0.000 0.778 160 S HN 0.081 8.403 8.310 0.019 0.000 0.461 161 K N -1.129 119.297 120.400 0.043 0.000 2.726 161 K HA 0.094 4.434 4.320 0.033 0.000 0.189 161 K C -0.901 175.730 176.600 0.052 0.000 1.691 161 K CA 0.596 56.910 56.287 0.044 0.000 1.250 161 K CB 0.861 33.389 32.500 0.046 0.000 1.705 161 K HN -0.273 7.888 8.250 0.055 0.122 0.606 162 V N -1.351 118.608 119.914 0.077 0.000 3.793 162 V HA 0.297 4.448 4.120 0.052 0.000 0.191 162 V C 0.084 176.218 176.094 0.066 0.000 1.187 162 V CA 0.266 62.612 62.300 0.076 0.000 1.444 162 V CB 1.258 33.153 31.823 0.121 0.000 1.591 162 V HN -0.385 7.860 8.190 0.092 0.000 0.465 163 G N -3.693 105.161 108.800 0.090 0.000 3.504 163 G HA2 0.172 4.167 3.960 0.058 0.000 0.162 163 G HA3 0.172 4.170 3.960 0.063 0.000 0.162 163 G C -2.668 172.287 174.900 0.091 0.000 1.311 163 G CA 1.458 46.602 45.100 0.074 0.000 1.322 163 G HN -0.323 8.046 8.290 0.133 0.000 0.738 164 T N 0.115 114.732 114.554 0.104 0.000 3.948 164 T HA 0.075 4.609 4.350 0.123 -0.111 0.303 164 T C -0.875 173.912 174.700 0.145 0.000 0.942 164 T CA -0.509 61.656 62.100 0.109 0.000 1.028 164 T CB 0.301 69.201 68.868 0.052 0.000 1.154 164 T HN -0.172 8.124 8.240 0.092 0.000 0.471 165 I N 4.351 125.009 120.570 0.147 0.000 3.269 165 I HA -0.424 3.844 4.170 0.035 -0.078 0.290 165 I C -1.253 174.956 176.117 0.154 0.000 1.217 165 I CA 1.103 62.432 61.300 0.048 0.000 1.384 165 I CB -0.675 37.168 38.000 -0.262 0.000 1.476 165 I HN 0.075 8.377 8.210 0.153 0.000 0.566 166 A N 8.964 131.872 122.820 0.146 0.000 2.302 166 A HA 0.485 5.098 4.320 0.179 -0.186 0.295 166 A C 0.104 177.774 177.584 0.143 0.000 1.235 166 A CA -1.306 50.831 52.037 0.167 0.000 0.876 166 A CB 1.102 20.230 19.000 0.214 0.000 1.133 166 A HN 0.239 8.378 8.150 0.136 0.092 0.533 167 G N 2.378 111.268 108.800 0.150 0.000 2.420 167 G HA2 0.620 4.904 3.960 0.104 0.000 0.284 167 G HA3 0.620 4.656 3.960 0.126 0.000 0.284 167 G C -1.690 173.288 174.900 0.129 0.000 1.177 167 G CA -1.026 44.148 45.100 0.125 0.000 0.841 167 G HN 0.886 9.167 8.290 0.178 0.116 0.527 168 C N 1.564 120.942 119.300 0.131 0.000 2.782 168 C HA 0.664 5.340 4.460 0.146 -0.128 0.328 168 C C -1.629 173.473 174.990 0.187 0.000 1.145 168 C CA -2.274 56.831 59.018 0.144 0.000 1.358 168 C CB 2.610 30.424 27.740 0.123 0.000 1.841 168 C HN 0.047 8.351 8.230 0.124 0.000 0.477 169 Y N 4.523 124.850 120.300 0.045 0.000 2.365 169 Y HA 0.103 4.674 4.550 0.035 0.000 0.340 169 Y C -2.055 173.872 175.900 0.044 0.000 1.016 169 Y CA -2.121 56.000 58.100 0.035 0.000 1.196 169 Y CB 0.446 38.916 38.460 0.016 0.000 1.167 169 Y HN 1.075 9.381 8.280 0.252 0.125 0.509 170 V N 8.590 128.438 119.914 -0.110 0.000 2.686 170 V HA 0.172 4.359 4.120 -0.156 -0.160 0.295 170 V C 0.694 176.494 176.094 -0.490 0.000 1.057 170 V CA -0.084 62.087 62.300 -0.216 0.000 1.012 170 V CB 0.766 32.575 31.823 -0.023 0.000 1.006 170 V HN -0.062 8.244 8.190 0.195 0.000 0.477 171 T N -0.715 113.657 114.554 -0.304 0.000 3.262 171 T HA 0.245 4.425 4.350 -0.285 0.000 0.300 171 T C -0.868 173.763 174.700 -0.115 0.000 0.959 171 T CA -0.699 61.246 62.100 -0.258 0.000 0.936 171 T CB 0.984 69.692 68.868 -0.267 0.000 1.169 171 T HN 0.843 8.866 8.240 -0.193 0.102 0.532 172 D N 1.315 121.669 120.400 -0.077 0.000 3.966 172 D HA 0.143 4.765 4.640 -0.031 0.000 0.310 172 D C -0.264 176.025 176.300 -0.018 0.000 1.536 172 D CA -1.503 52.476 54.000 -0.036 0.000 0.980 172 D CB 1.668 42.452 40.800 -0.026 0.000 1.397 172 D HN -0.966 7.354 8.370 -0.083 0.000 0.643 173 G N -0.590 108.205 108.800 -0.008 0.000 2.833 173 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.186 173 G HA3 -0.252 3.806 3.960 -0.002 -0.099 0.186 173 G C -1.229 173.670 174.900 -0.001 0.000 1.437 173 G CA 1.443 46.540 45.100 -0.004 0.000 0.813 173 G HN 0.269 8.556 8.290 -0.005 0.000 0.663 174 K N -2.457 117.944 120.400 0.002 0.000 2.542 174 K HA 0.305 4.634 4.320 0.015 0.000 0.259 174 K C -1.102 175.506 176.600 0.014 0.000 0.932 174 K CA -1.443 54.849 56.287 0.008 0.000 0.820 174 K CB 3.608 36.108 32.500 -0.000 0.000 1.345 174 K HN 0.115 8.271 8.250 0.002 0.095 0.432 175 I N 3.367 123.952 120.570 0.026 0.000 2.243 175 I HA 0.190 4.377 4.170 0.028 0.000 0.289 175 I C -0.173 175.959 176.117 0.026 0.000 1.140 175 I CA -1.657 59.662 61.300 0.033 0.000 1.289 175 I CB -2.411 35.619 38.000 0.051 0.000 1.498 175 I HN 0.163 8.393 8.210 0.034 0.000 0.561 176 T N 2.296 116.857 114.554 0.011 0.000 2.897 176 T HA 0.494 5.025 4.350 0.007 -0.176 0.278 176 T C 0.421 175.122 174.700 0.001 0.000 0.981 176 T CA -2.255 59.847 62.100 0.003 0.000 0.973 176 T CB 2.626 71.489 68.868 -0.009 0.000 1.092 176 T HN -0.518 7.690 8.240 0.006 0.036 0.543 177 R N -1.175 119.323 120.500 -0.002 0.000 2.090 177 R HA -0.198 4.145 4.340 0.004 0.000 0.228 177 R C 1.572 177.864 176.300 -0.013 0.000 1.110 177 R CA 3.047 59.145 56.100 -0.003 0.000 0.973 177 R CB 0.183 30.481 30.300 -0.004 0.000 0.869 177 R HN 0.009 8.277 8.270 -0.004 0.000 0.440 178 D N -0.860 119.528 120.400 -0.021 0.000 2.994 178 D HA 0.043 4.663 4.640 -0.032 0.000 0.240 178 D C -1.961 174.310 176.300 -0.047 0.000 1.195 178 D CA -0.115 53.865 54.000 -0.033 0.000 0.957 178 D CB -0.703 40.078 40.800 -0.032 0.000 1.105 178 D HN -0.439 7.920 8.370 -0.019 0.000 0.477 179 S N -0.924 114.747 115.700 -0.049 0.000 2.570 179 S HA 0.182 4.592 4.470 -0.100 0.000 0.270 179 S C -1.867 172.683 174.600 -0.084 0.000 1.149 179 S CA -0.726 57.431 58.200 -0.072 0.000 0.837 179 S CB 3.784 66.959 63.200 -0.042 0.000 1.124 179 S HN -0.475 7.728 8.310 -0.036 0.086 0.465 180 K N 1.156 121.465 120.400 -0.152 0.000 2.362 180 K HA 0.086 4.371 4.320 -0.105 -0.028 0.245 180 K C -1.140 175.460 176.600 -0.001 0.000 1.040 180 K CA -0.100 56.096 56.287 -0.151 0.000 0.961 180 K CB 1.343 33.564 32.500 -0.465 0.000 1.252 180 K HN 0.051 8.178 8.250 -0.204 0.000 0.503 181 V N -7.033 112.931 119.914 0.083 0.000 3.012 181 V HA 0.335 4.659 4.120 0.132 -0.125 0.307 181 V C -2.407 173.751 176.094 0.107 0.000 1.166 181 V CA -1.826 60.538 62.300 0.106 0.000 0.974 181 V CB 3.697 35.549 31.823 0.048 0.000 1.040 181 V HN 0.872 8.996 8.190 0.078 0.113 0.428 182 R N 4.576 125.118 120.500 0.069 0.000 2.695 182 R HA 0.365 4.815 4.340 -0.055 -0.143 0.288 182 R C -1.583 174.714 176.300 -0.005 0.000 1.344 182 R CA -0.741 55.350 56.100 -0.015 0.000 1.005 182 R CB 1.220 31.458 30.300 -0.105 0.000 1.233 182 R HN -0.570 7.719 8.270 0.082 0.030 0.442 183 L N 1.563 122.794 121.223 0.013 0.000 2.416 183 L HA 0.992 5.506 4.340 0.055 -0.141 0.263 183 L C -1.599 175.304 176.870 0.055 0.000 1.065 183 L CA -1.652 53.226 54.840 0.065 0.000 0.798 183 L CB 2.191 44.341 42.059 0.151 0.000 1.267 183 L HN -0.241 7.981 8.230 -0.013 0.000 0.467 184 I N -3.832 116.779 120.570 0.068 0.000 2.775 184 I HA 0.347 4.717 4.170 0.055 -0.167 0.295 184 I C -1.593 174.561 176.117 0.062 0.000 1.287 184 I CA -0.454 60.877 61.300 0.052 0.000 1.029 184 I CB 4.445 42.456 38.000 0.019 0.000 1.282 184 I HN 0.539 8.796 8.210 0.079 0.000 0.426 185 R N 5.405 125.941 120.500 0.060 0.000 2.562 185 R HA 0.204 4.819 4.340 0.059 -0.240 0.217 185 R C -0.166 176.155 176.300 0.035 0.000 1.234 185 R CA -0.990 55.142 56.100 0.053 0.000 1.027 185 R CB 1.460 31.793 30.300 0.054 0.000 1.525 185 R HN 0.452 8.756 8.270 0.057 0.000 0.527 186 Q N -1.610 118.207 119.800 0.029 0.000 2.225 186 Q HA 0.036 4.388 4.340 0.020 0.000 0.222 186 Q C -0.818 175.192 176.000 0.017 0.000 0.887 186 Q CA 0.889 56.704 55.803 0.021 0.000 0.958 186 Q CB 0.166 28.915 28.738 0.018 0.000 1.058 186 Q HN 0.276 8.564 8.270 0.030 0.000 0.459 187 G N -1.449 107.362 108.800 0.018 0.000 2.445 187 G HA2 0.133 4.099 3.960 0.010 0.000 0.204 187 G HA3 0.133 4.102 3.960 0.015 0.000 0.204 187 G C -1.230 173.677 174.900 0.012 0.000 1.542 187 G CA 0.341 45.450 45.100 0.014 0.000 0.584 187 G HN 0.076 8.272 8.290 0.023 0.107 1.127 188 I N -1.227 119.354 120.570 0.018 0.000 3.553 188 I HA 0.148 4.321 4.170 0.005 0.000 0.310 188 I C -2.131 173.999 176.117 0.021 0.000 1.227 188 I CA -1.349 59.960 61.300 0.014 0.000 1.050 188 I CB 2.521 40.530 38.000 0.015 0.000 1.315 188 I HN -0.819 7.407 8.210 0.026 0.000 0.452 189 V N 0.427 120.351 119.914 0.016 0.000 2.530 189 V HA 0.011 4.269 4.120 0.021 -0.125 0.282 189 V C 0.243 176.379 176.094 0.069 0.000 1.048 189 V CA -0.451 61.862 62.300 0.022 0.000 0.997 189 V CB -0.244 31.569 31.823 -0.017 0.000 0.987 189 V HN 0.204 8.399 8.190 0.008 0.000 0.477 190 V N 4.879 124.861 119.914 0.114 0.000 2.599 190 V HA -0.009 4.219 4.120 0.180 0.000 0.245 190 V C -0.822 175.462 176.094 0.317 0.000 1.046 190 V CA 1.467 63.892 62.300 0.209 0.000 1.065 190 V CB 0.901 32.882 31.823 0.263 0.000 0.703 190 V HN -0.178 8.070 8.190 0.096 0.000 0.464 191 Y N -4.566 115.731 120.300 -0.005 0.000 2.702 191 Y HA -0.016 4.488 4.550 -0.077 0.000 0.336 191 Y C -3.041 172.741 175.900 -0.196 0.000 1.203 191 Y CA 0.170 58.172 58.100 -0.162 0.000 1.072 191 Y CB 3.324 41.448 38.460 -0.560 0.000 1.327 191 Y HN -0.921 7.433 8.280 0.123 0.000 0.456 192 E N -0.911 118.775 120.200 -0.857 0.000 2.412 192 E HA 0.651 4.968 4.350 -0.284 -0.138 0.279 192 E C -1.337 174.919 176.600 -0.574 0.000 0.984 192 E CA -1.465 54.635 56.400 -0.500 0.000 0.788 192 E CB 4.006 33.528 29.700 -0.296 0.000 1.277 192 E HN -0.029 7.238 8.360 -1.822 0.000 0.455 193 G N 1.421 110.094 108.800 -0.211 0.000 2.350 193 G HA2 -0.038 3.862 3.960 -0.100 0.000 0.085 193 G HA3 -0.038 3.822 3.960 -0.166 0.000 0.085 193 G C -2.750 172.129 174.900 -0.035 0.000 1.159 193 G CA 0.488 45.511 45.100 -0.127 0.000 1.146 193 G HN 0.519 8.765 8.290 -0.073 0.000 0.449 194 E N 0.154 120.344 120.200 -0.018 0.000 2.446 194 E HA 0.184 4.488 4.350 -0.019 0.034 0.267 194 E C -1.720 174.894 176.600 0.023 0.000 0.955 194 E CA -1.985 54.409 56.400 -0.011 0.000 0.842 194 E CB 2.798 32.480 29.700 -0.030 0.000 1.504 194 E HN -0.265 8.094 8.360 -0.002 0.000 0.438 195 I N -1.701 118.880 120.570 0.018 0.000 2.472 195 I HA -0.056 4.241 4.170 0.057 -0.093 0.290 195 I C -0.144 175.997 176.117 0.039 0.000 1.016 195 I CA 0.667 61.989 61.300 0.038 0.000 1.348 195 I CB 0.617 38.635 38.000 0.030 0.000 1.417 195 I HN -0.385 7.824 8.210 -0.001 0.000 0.521 196 D N 4.964 125.397 120.400 0.056 0.000 2.197 196 D HA 0.061 4.727 4.640 0.043 0.000 0.212 196 D C -0.036 176.284 176.300 0.034 0.000 0.963 196 D CA 1.519 55.549 54.000 0.050 0.000 0.864 196 D CB 2.258 43.098 40.800 0.067 0.000 1.009 196 D HN 0.911 9.178 8.370 0.071 0.146 0.479 197 S N -4.797 110.923 115.700 0.033 0.000 2.596 197 S HA 0.258 4.736 4.470 0.014 0.000 0.270 197 S C -2.175 172.434 174.600 0.016 0.000 1.155 197 S CA -0.977 57.234 58.200 0.018 0.000 0.827 197 S CB 3.173 66.380 63.200 0.011 0.000 1.130 197 S HN -0.975 7.362 8.310 0.045 0.000 0.467 198 L N 1.746 122.973 121.223 0.006 0.000 2.415 198 L HA 0.182 4.530 4.340 0.013 0.000 0.268 198 L C -2.076 174.792 176.870 -0.002 0.000 0.984 198 L CA -0.100 54.745 54.840 0.007 0.000 0.853 198 L CB 1.311 43.377 42.059 0.011 0.000 1.215 198 L HN 0.274 8.506 8.230 0.002 0.000 0.419 199 K N 3.357 123.751 120.400 -0.010 0.000 2.619 199 K HA 0.455 4.883 4.320 -0.007 -0.112 0.251 199 K C -1.491 175.104 176.600 -0.008 0.000 0.987 199 K CA -0.711 55.565 56.287 -0.018 0.000 0.844 199 K CB 3.392 35.866 32.500 -0.043 0.000 1.237 199 K HN 0.414 8.657 8.250 -0.011 0.000 0.447 200 R N 3.658 124.175 120.500 0.028 0.000 2.542 200 R HA 0.079 4.463 4.340 0.074 0.000 0.227 200 R C -0.573 175.803 176.300 0.127 0.000 1.257 200 R CA -0.275 55.874 56.100 0.081 0.000 1.053 200 R CB 0.790 31.155 30.300 0.108 0.000 1.463 200 R HN 0.254 8.539 8.270 0.024 0.000 0.550 201 Y N -1.073 119.229 120.300 0.004 0.000 2.511 201 Y HA -0.066 4.474 4.550 -0.016 0.000 0.279 201 Y C 0.661 176.567 175.900 0.011 0.000 1.157 201 Y CA 1.882 59.985 58.100 0.004 0.000 1.300 201 Y CB 0.289 38.763 38.460 0.023 0.000 1.052 201 Y HN 0.408 8.847 8.280 0.265 0.000 0.529 202 K N -1.382 119.061 120.400 0.072 0.000 2.216 202 K HA -0.060 4.244 4.320 -0.026 0.000 0.207 202 K C -1.263 175.325 176.600 -0.020 0.000 1.041 202 K CA 0.922 57.217 56.287 0.013 0.000 0.966 202 K CB 0.398 32.931 32.500 0.054 0.000 0.955 202 K HN -0.009 8.260 8.250 0.115 0.049 0.468 203 D N -5.031 115.368 120.400 -0.002 0.000 2.825 203 D HA 0.018 4.641 4.640 -0.029 0.000 0.327 203 D C -2.473 173.822 176.300 -0.008 0.000 1.277 203 D CA -0.949 53.042 54.000 -0.015 0.000 0.950 203 D CB 1.490 42.282 40.800 -0.013 0.000 1.438 203 D HN -0.659 7.725 8.370 0.022 0.000 0.526 204 D N -0.562 119.830 120.400 -0.013 0.000 2.619 204 D HA 0.096 4.813 4.640 -0.010 -0.083 0.224 204 D C 0.288 176.585 176.300 -0.006 0.000 1.133 204 D CA -0.415 53.579 54.000 -0.011 0.000 1.017 204 D CB -1.522 39.270 40.800 -0.014 0.000 1.077 204 D HN 0.081 8.441 8.370 -0.016 0.000 0.503 205 V N -4.467 115.447 119.914 0.000 0.000 2.999 205 V HA -0.056 4.058 4.120 -0.009 0.000 0.307 205 V C 0.497 176.590 176.094 -0.002 0.000 1.084 205 V CA 0.017 62.315 62.300 -0.002 0.000 1.155 205 V CB 0.844 32.668 31.823 0.003 0.000 0.975 205 V HN -0.576 7.573 8.190 0.007 0.045 0.490 206 R N 1.523 122.018 120.500 -0.008 0.000 2.173 206 R HA -0.107 4.230 4.340 -0.006 0.000 0.208 206 R C -0.640 175.658 176.300 -0.004 0.000 1.035 206 R CA 1.762 57.858 56.100 -0.008 0.000 1.004 206 R CB 0.544 30.836 30.300 -0.014 0.000 0.917 206 R HN 0.354 8.616 8.270 -0.014 0.000 0.462 207 E N -4.636 115.561 120.200 -0.005 0.000 2.459 207 E HA 0.178 4.696 4.350 0.009 -0.163 0.275 207 E C -1.703 174.905 176.600 0.013 0.000 0.987 207 E CA -1.356 55.045 56.400 0.002 0.000 0.828 207 E CB 3.292 32.987 29.700 -0.008 0.000 1.428 207 E HN -0.648 7.706 8.360 -0.010 0.000 0.457 208 V N -1.110 118.821 119.914 0.029 0.000 2.791 208 V HA 0.219 4.367 4.120 0.047 0.000 0.258 208 V C -1.002 175.134 176.094 0.070 0.000 0.875 208 V CA -0.768 61.570 62.300 0.064 0.000 0.922 208 V CB -0.452 31.438 31.823 0.111 0.000 1.034 208 V HN 0.352 8.624 8.190 0.024 -0.068 0.492 209 A N 3.513 126.356 122.820 0.039 0.000 2.248 209 A HA 0.487 4.925 4.320 0.040 -0.095 0.316 209 A C -0.027 177.605 177.584 0.080 0.000 1.101 209 A CA -1.379 50.682 52.037 0.040 0.000 0.875 209 A CB 2.623 21.629 19.000 0.009 0.000 1.207 209 A HN -0.018 8.135 8.150 0.005 0.000 0.504 210 Q N -1.860 117.983 119.800 0.072 0.000 3.625 210 Q HA -0.391 3.992 4.340 0.072 0.000 0.216 210 Q C 0.061 176.153 176.000 0.152 0.000 2.720 210 Q CA 2.401 58.268 55.803 0.108 0.000 0.275 210 Q CB -0.356 28.463 28.738 0.135 0.000 0.215 210 Q HN 0.888 9.184 8.270 0.042 0.000 0.487 211 G N -3.371 105.595 108.800 0.275 0.000 5.005 211 G HA2 0.095 4.390 3.960 0.235 0.000 0.222 211 G HA3 0.095 4.283 3.960 0.381 0.000 0.222 211 G C -1.420 173.750 174.900 0.450 0.000 1.437 211 G CA 0.075 45.395 45.100 0.367 0.000 0.894 211 G HN -0.387 8.072 8.290 0.353 0.042 0.394 212 Y N 0.135 120.552 120.300 0.195 0.000 2.361 212 Y HA 0.047 4.677 4.550 0.133 0.000 0.332 212 Y C -0.823 175.180 175.900 0.172 0.000 1.101 212 Y CA -1.135 57.056 58.100 0.150 0.000 1.137 212 Y CB 2.331 40.843 38.460 0.086 0.000 1.207 212 Y HN -0.846 7.703 8.280 0.448 0.000 0.463 213 E N 2.626 122.945 120.200 0.198 0.000 2.175 213 E HA 0.461 5.133 4.350 0.213 -0.194 0.278 213 E C -1.386 175.302 176.600 0.146 0.000 0.969 213 E CA -1.642 54.858 56.400 0.168 0.000 0.796 213 E CB 1.189 30.939 29.700 0.084 0.000 1.104 213 E HN 0.129 8.518 8.360 0.048 0.000 0.395 214 C N 2.391 121.770 119.300 0.131 0.000 2.712 214 C HA 0.232 4.754 4.460 0.103 0.000 0.308 214 C C -0.633 174.399 174.990 0.070 0.000 1.201 214 C CA -1.917 57.162 59.018 0.101 0.000 1.554 214 C CB 3.278 31.076 27.740 0.098 0.000 2.117 214 C HN -0.088 8.223 8.230 0.135 0.000 0.480 215 G N 4.655 113.472 108.800 0.028 0.000 2.356 215 G HA2 0.360 4.334 3.960 0.025 0.000 0.300 215 G HA3 0.360 4.250 3.960 -0.117 0.000 0.300 215 G C -2.304 172.582 174.900 -0.023 0.000 1.107 215 G CA -0.563 44.523 45.100 -0.023 0.000 0.960 215 G HN 0.219 8.527 8.290 0.029 0.000 0.418 216 L N 1.158 122.397 121.223 0.027 0.000 2.422 216 L HA 0.600 5.003 4.340 0.012 -0.055 0.264 216 L C -0.588 176.328 176.870 0.077 0.000 0.984 216 L CA -2.081 52.782 54.840 0.039 0.000 0.819 216 L CB 3.445 45.535 42.059 0.052 0.000 1.330 216 L HN 0.497 8.644 8.230 0.058 0.119 0.410 217 T N -1.062 113.536 114.554 0.073 0.000 2.910 217 T HA 0.091 4.530 4.350 0.148 0.000 0.293 217 T C -0.215 174.567 174.700 0.138 0.000 1.015 217 T CA -1.086 61.083 62.100 0.116 0.000 1.094 217 T CB 1.003 69.924 68.868 0.089 0.000 0.968 217 T HN 0.047 8.316 8.240 0.048 0.000 0.521 218 I N 5.982 126.675 120.570 0.205 0.000 2.442 218 I HA 0.094 4.420 4.170 0.113 -0.088 0.279 218 I C -0.603 175.606 176.117 0.152 0.000 1.081 218 I CA -2.394 58.999 61.300 0.155 0.000 1.197 218 I CB -0.491 37.587 38.000 0.130 0.000 1.394 218 I HN 0.276 8.656 8.210 0.284 0.000 0.488 219 K N 4.079 124.558 120.400 0.132 0.000 2.086 219 K HA -0.522 4.072 4.320 0.106 -0.210 0.169 219 K C 0.388 177.091 176.600 0.172 0.000 1.526 219 K CA 1.823 58.201 56.287 0.151 0.000 0.602 219 K CB -0.628 31.976 32.500 0.173 0.000 0.605 219 K HN 0.155 8.471 8.250 0.101 -0.005 0.921 220 N N 1.959 120.793 118.700 0.223 0.000 3.303 220 N HA -0.033 4.772 4.740 0.108 0.000 0.304 220 N C -0.974 174.533 175.510 -0.005 0.000 1.302 220 N CA -0.595 52.550 53.050 0.157 0.000 1.213 220 N CB -0.653 37.938 38.487 0.174 0.000 1.481 220 N HN 0.156 8.701 8.380 0.274 0.000 0.546 221 F N 1.983 121.728 119.950 -0.342 0.000 2.571 221 F HA -0.180 3.146 4.527 -2.001 0.000 0.390 221 F C -0.352 175.131 175.800 -0.530 0.000 1.043 221 F CA 0.233 57.742 58.000 -0.818 0.000 1.164 221 F CB 0.391 39.150 39.000 -0.401 0.000 1.049 221 F HN -0.550 7.741 8.300 0.103 0.071 0.552 222 N N 4.378 122.962 118.700 -0.194 0.000 2.220 222 N HA -0.093 4.622 4.740 -0.042 0.000 0.182 222 N C -1.020 174.441 175.510 -0.081 0.000 1.023 222 N CA 1.292 54.311 53.050 -0.051 0.000 0.856 222 N CB 1.031 39.541 38.487 0.039 0.000 0.997 222 N HN 0.142 8.150 8.380 -0.621 0.000 0.429 223 D N -1.455 118.905 120.400 -0.067 0.000 2.304 223 D HA 0.072 4.605 4.640 -0.178 0.000 0.250 223 D C -0.660 175.144 176.300 -0.826 0.000 1.107 223 D CA -0.154 53.677 54.000 -0.282 0.000 0.885 223 D CB 0.622 41.390 40.800 -0.053 0.000 1.192 223 D HN -0.098 8.402 8.370 0.216 0.000 0.436 224 I N -6.370 113.900 120.570 -0.501 0.000 3.322 224 I HA 0.118 3.838 4.170 -0.750 0.000 0.313 224 I C -1.435 174.506 176.117 -0.294 0.000 1.129 224 I CA -2.381 58.630 61.300 -0.482 0.000 0.963 224 I CB 2.626 40.451 38.000 -0.291 0.000 1.273 224 I HN -0.281 7.746 8.210 -0.306 0.000 0.473 225 K N -1.865 118.407 120.400 -0.214 0.000 6.958 225 K HA -0.348 3.906 4.320 -0.110 0.000 0.740 225 K C -0.516 176.020 176.600 -0.108 0.000 2.386 225 K CA 0.338 56.545 56.287 -0.134 0.000 1.731 225 K CB -1.078 31.353 32.500 -0.115 0.000 1.907 225 K HN 0.592 8.715 8.250 -0.212 0.000 0.304 226 E N 1.062 121.226 120.200 -0.059 0.000 0.993 226 E HA -0.386 3.971 4.350 0.011 0.000 0.180 226 E C 0.026 176.618 176.600 -0.015 0.000 0.713 226 E CA 0.724 57.114 56.400 -0.016 0.000 0.414 226 E CB -1.075 28.622 29.700 -0.005 0.000 1.047 226 E HN 0.261 8.506 8.360 -0.048 0.087 0.238 227 G N 1.938 110.723 108.800 -0.026 0.000 2.484 227 G HA2 -0.239 3.710 3.960 -0.018 0.000 0.215 227 G HA3 -0.239 3.727 3.960 0.010 0.000 0.215 227 G C -0.521 174.412 174.900 0.056 0.000 1.219 227 G CA 1.068 46.170 45.100 0.004 0.000 0.791 227 G HN 0.291 8.548 8.290 -0.057 -0.001 0.550 228 D N -3.651 116.807 120.400 0.097 0.000 3.948 228 D HA 0.045 4.726 4.640 0.068 0.000 0.338 228 D C -1.731 174.630 176.300 0.101 0.000 1.541 228 D CA -0.224 53.830 54.000 0.090 0.000 0.973 228 D CB 2.052 42.905 40.800 0.088 0.000 1.449 228 D HN -0.663 7.783 8.370 0.127 0.000 0.624 229 V N 0.818 120.783 119.914 0.085 0.000 2.465 229 V HA -0.027 4.141 4.120 0.080 0.000 0.279 229 V C -1.101 175.041 176.094 0.081 0.000 1.045 229 V CA 0.525 62.869 62.300 0.074 0.000 0.938 229 V CB 0.556 32.406 31.823 0.046 0.000 0.986 229 V HN -0.420 7.815 8.190 0.074 0.000 0.467 230 I N 5.869 126.490 120.570 0.085 0.000 2.664 230 I HA 0.192 4.414 4.170 0.087 0.000 0.308 230 I C -1.536 174.612 176.117 0.052 0.000 0.984 230 I CA -1.137 60.213 61.300 0.084 0.000 1.213 230 I CB 2.568 40.635 38.000 0.111 0.000 1.379 230 I HN 0.506 8.667 8.210 0.082 0.099 0.501 231 E N 3.783 124.014 120.200 0.051 0.000 2.361 231 E HA 0.141 4.517 4.350 0.043 0.000 0.270 231 E C -2.054 174.613 176.600 0.111 0.000 0.911 231 E CA -0.919 55.511 56.400 0.051 0.000 0.818 231 E CB 2.506 32.212 29.700 0.011 0.000 1.332 231 E HN 0.176 8.543 8.360 0.055 0.026 0.402 232 A N 7.129 130.014 122.820 0.109 0.000 2.320 232 A HA 0.345 4.836 4.320 0.170 -0.070 0.287 232 A C -1.575 176.122 177.584 0.188 0.000 1.181 232 A CA -1.007 51.110 52.037 0.133 0.000 0.831 232 A CB 1.534 20.569 19.000 0.058 0.000 1.102 232 A HN 0.906 8.966 8.150 0.073 0.133 0.513 233 Y N 0.784 121.074 120.300 -0.017 0.000 2.477 233 Y HA 0.548 5.090 4.550 -0.012 0.000 0.347 233 Y C -2.250 173.643 175.900 -0.013 0.000 0.981 233 Y CA -2.580 55.511 58.100 -0.015 0.000 1.033 233 Y CB 2.241 40.692 38.460 -0.016 0.000 1.245 233 Y HN 0.069 8.505 8.280 0.260 0.000 0.455 234 V N 0.924 120.780 119.914 -0.097 0.000 3.251 234 V HA 0.111 4.082 4.120 -0.249 0.000 0.302 234 V C -2.288 173.778 176.094 -0.047 0.000 1.763 234 V CA -1.966 60.236 62.300 -0.163 0.000 0.977 234 V CB 3.265 34.974 31.823 -0.190 0.000 1.055 234 V HN -0.505 7.707 8.190 0.037 0.000 0.486 235 M N -0.764 118.805 119.600 -0.053 0.000 2.066 235 M HA -0.007 4.475 4.480 0.002 0.000 0.203 235 M C -0.863 175.389 176.300 -0.080 0.000 1.145 235 M CA 0.885 56.163 55.300 -0.036 0.000 1.084 235 M CB 1.023 33.611 32.600 -0.020 0.000 1.177 235 M HN 0.115 8.358 8.290 -0.077 0.000 0.588 236 Q N -0.605 119.107 119.800 -0.147 0.000 2.296 236 Q HA 0.054 4.326 4.340 -0.114 0.000 0.273 236 Q C -1.143 174.782 176.000 -0.126 0.000 0.900 236 Q CA 0.068 55.776 55.803 -0.158 0.000 0.993 236 Q CB -0.192 28.392 28.738 -0.258 0.000 1.132 236 Q HN 0.147 8.299 8.270 -0.197 0.000 0.439 237 E N -1.919 118.225 120.200 -0.093 0.000 3.385 237 E HA 0.180 4.487 4.350 -0.072 0.000 0.206 237 E C -1.216 175.350 176.600 -0.057 0.000 0.997 237 E CA -0.961 55.397 56.400 -0.071 0.000 1.278 237 E CB 0.423 30.087 29.700 -0.060 0.000 1.165 237 E HN -0.192 8.014 8.360 -0.086 0.102 0.452 238 V N -2.009 117.872 119.914 -0.055 0.000 2.834 238 V HA 0.084 4.177 4.120 -0.046 0.000 0.313 238 V C 0.629 176.700 176.094 -0.038 0.000 1.060 238 V CA -1.098 61.175 62.300 -0.046 0.000 0.989 238 V CB 1.780 33.577 31.823 -0.043 0.000 1.041 238 V HN -0.643 7.510 8.190 -0.061 0.000 0.459 239 A N 5.914 128.716 122.820 -0.031 0.000 1.344 239 A HA -0.412 3.895 4.320 -0.023 0.000 0.222 239 A C -0.379 177.189 177.584 -0.027 0.000 0.391 239 A CA 2.537 54.558 52.037 -0.027 0.000 1.096 239 A CB -1.860 17.124 19.000 -0.027 0.000 1.468 239 A HN 0.638 8.769 8.150 -0.031 0.000 0.722 240 R N 0.627 121.109 120.500 -0.030 0.000 2.310 240 R HA -0.066 4.259 4.340 -0.025 0.000 0.202 240 R C -0.533 175.750 176.300 -0.028 0.000 0.933 240 R CA 0.299 56.382 56.100 -0.028 0.000 1.054 240 R CB 0.839 31.121 30.300 -0.030 0.000 0.985 240 R HN -0.011 8.172 8.270 -0.033 0.067 0.489 241 A N 0.000 122.801 122.820 -0.031 0.000 2.254 241 A HA 0.000 4.304 4.320 -0.026 0.000 0.244 241 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 241 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 241 A HN 0.000 7.951 8.150 -0.033 0.179 0.486