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 2l6e_1_A DATA FIRST_RESID 138 DATA SEQUENCE SGLVPRGSHM TSILDIRQGP KEPFRDYVDR FYKTLRAEQA SQEVKNAATE DATA SEQUENCE TLLVQNANPD CKTILKALGP AATLEEMMTA CQGVGGPGHK ARVL 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 138 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 138 S C 0.000 174.598 174.600 -0.003 0.000 1.055 138 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 138 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 139 G N -0.348 108.449 108.800 -0.005 0.000 2.348 139 G HA2 0.410 4.365 3.960 -0.008 0.000 0.296 139 G HA3 0.410 4.367 3.960 -0.005 0.000 0.296 139 G C -1.900 172.995 174.900 -0.007 0.000 1.258 139 G CA -0.685 44.411 45.100 -0.006 0.000 0.868 139 G HN 0.445 8.732 8.290 -0.004 0.000 0.488 140 L N -1.119 120.099 121.223 -0.008 0.000 4.232 140 L HA -0.228 4.107 4.340 -0.008 0.000 0.415 140 L C -0.857 176.006 176.870 -0.012 0.000 1.168 140 L CA 0.041 54.876 54.840 -0.008 0.000 0.966 140 L CB -0.363 41.693 42.059 -0.006 0.000 2.052 140 L HN -0.086 8.140 8.230 -0.008 0.000 0.887 141 V N -4.458 115.446 119.914 -0.015 0.000 2.304 141 V HA 0.494 4.600 4.120 -0.023 0.000 0.278 141 V C -1.281 174.797 176.094 -0.026 0.000 1.018 141 V CA -2.849 59.437 62.300 -0.022 0.000 0.814 141 V CB -0.481 31.327 31.823 -0.025 0.000 1.021 141 V HN -0.573 7.575 8.190 -0.014 0.034 0.440 142 P HA 0.100 4.506 4.420 -0.025 0.000 0.224 142 P C -0.966 176.311 177.300 -0.039 0.000 1.157 142 P CA 0.747 63.830 63.100 -0.028 0.000 0.799 142 P CB 0.885 32.570 31.700 -0.024 0.000 0.809 143 R N -2.200 118.269 120.500 -0.051 0.000 2.542 143 R HA 0.180 4.476 4.340 -0.073 0.000 0.284 143 R C -1.153 175.081 176.300 -0.110 0.000 1.167 143 R CA -0.547 55.508 56.100 -0.075 0.000 1.000 143 R CB 0.467 30.724 30.300 -0.072 0.000 1.229 143 R HN -0.540 7.675 8.270 -0.048 0.026 0.416 144 G N 1.798 110.515 108.800 -0.139 0.000 5.432 144 G HA2 0.064 3.837 3.960 -0.313 0.000 0.221 144 G HA3 0.064 3.948 3.960 -0.128 0.000 0.221 144 G C -0.466 174.293 174.900 -0.233 0.000 0.809 144 G CA 0.256 45.231 45.100 -0.207 0.000 0.700 144 G HN 0.241 8.462 8.290 -0.115 0.000 0.367 145 S N 2.216 117.790 115.700 -0.211 0.000 4.183 145 S HA 0.047 4.465 4.470 -0.087 0.000 0.195 145 S C -0.203 174.314 174.600 -0.139 0.000 1.421 145 S CA -0.272 57.848 58.200 -0.133 0.000 0.920 145 S CB -0.630 62.518 63.200 -0.087 0.000 1.525 145 S HN 0.141 8.331 8.310 -0.200 0.000 0.447 146 H N 4.580 123.628 119.070 -0.037 0.000 2.261 146 H HA -0.168 4.366 4.556 -0.037 0.000 0.301 146 H C 0.403 175.702 175.328 -0.048 0.000 1.067 146 H CA 2.434 58.457 56.048 -0.042 0.000 1.297 146 H CB 0.814 30.547 29.762 -0.049 0.000 1.377 146 H HN 0.137 8.266 8.280 -0.135 0.069 0.492 147 M N -4.669 114.979 119.600 0.081 0.000 5.582 147 M HA 0.154 4.633 4.480 -0.001 0.000 0.657 147 M C -1.392 174.895 176.300 -0.022 0.000 2.410 147 M CA -0.705 54.599 55.300 0.006 0.000 0.300 147 M CB 0.588 33.177 32.600 -0.017 0.000 1.456 147 M HN -0.019 8.334 8.290 0.105 0.000 0.702 148 T N 5.412 119.957 114.554 -0.015 0.000 3.162 148 T HA 0.008 4.519 4.350 -0.044 -0.187 0.264 148 T C 0.137 174.816 174.700 -0.035 0.000 0.959 148 T CA 1.348 63.430 62.100 -0.030 0.000 1.118 148 T CB -1.007 67.847 68.868 -0.022 0.000 0.979 148 T HN 0.236 8.472 8.240 -0.006 0.000 0.679 149 S N 4.662 120.332 115.700 -0.050 0.000 2.665 149 S HA 0.181 4.635 4.470 -0.027 0.000 0.226 149 S C -0.366 174.202 174.600 -0.053 0.000 0.773 149 S CA -0.837 57.340 58.200 -0.038 0.000 1.041 149 S CB -0.102 63.082 63.200 -0.026 0.000 1.570 149 S HN 0.656 9.200 8.310 -0.070 -0.276 0.470 150 I N 4.565 125.081 120.570 -0.090 0.000 2.700 150 I HA -0.316 3.752 4.170 -0.169 0.000 0.261 150 I C 0.517 176.617 176.117 -0.028 0.000 1.219 150 I CA 0.939 62.156 61.300 -0.139 0.000 1.463 150 I CB 0.207 38.048 38.000 -0.264 0.000 1.092 150 I HN -0.359 7.992 8.210 -0.092 -0.196 0.452 151 L N -2.636 118.590 121.223 0.005 0.000 2.191 151 L HA -0.382 4.007 4.340 0.083 0.000 0.212 151 L C 0.838 177.749 176.870 0.069 0.000 1.103 151 L CA 2.252 57.122 54.840 0.051 0.000 0.769 151 L CB -0.946 41.134 42.059 0.034 0.000 0.908 151 L HN -0.271 7.898 8.230 -0.015 0.052 0.438 152 D N -2.825 117.604 120.400 0.048 0.000 2.355 152 D HA -0.059 4.617 4.640 0.060 0.000 0.218 152 D C 0.122 176.477 176.300 0.091 0.000 1.004 152 D CA 1.911 55.945 54.000 0.056 0.000 0.880 152 D CB 0.550 41.368 40.800 0.030 0.000 0.911 152 D HN -0.621 7.615 8.370 0.022 0.147 0.528 153 I N 1.246 121.888 120.570 0.120 0.000 2.260 153 I HA -0.096 4.171 4.170 0.162 0.000 0.297 153 I C -1.747 174.604 176.117 0.390 0.000 1.143 153 I CA -1.125 60.293 61.300 0.197 0.000 1.271 153 I CB -2.896 35.183 38.000 0.132 0.000 1.461 153 I HN -0.497 7.577 8.210 0.094 0.192 0.530 154 R N 4.256 124.950 120.500 0.324 0.000 2.686 154 R HA 0.295 4.861 4.340 0.377 0.000 0.286 154 R C -1.682 174.712 176.300 0.157 0.000 0.969 154 R CA -2.034 54.226 56.100 0.267 0.000 0.898 154 R CB 3.373 33.751 30.300 0.129 0.000 1.183 154 R HN -0.515 7.893 8.270 0.230 0.000 0.456 155 Q N 4.763 124.459 119.800 -0.174 0.000 2.295 155 Q HA 0.012 4.624 4.340 -0.024 -0.286 0.259 155 Q C 0.209 176.154 176.000 -0.092 0.000 0.976 155 Q CA -0.490 55.167 55.803 -0.243 0.000 0.923 155 Q CB 1.377 29.714 28.738 -0.668 0.000 1.185 155 Q HN 0.201 8.256 8.270 -0.358 0.000 0.410 156 G N 4.958 113.749 108.800 -0.014 0.000 2.594 156 G HA2 0.102 4.059 3.960 -0.003 0.000 0.243 156 G HA3 0.102 4.070 3.960 0.014 0.000 0.243 156 G C 0.262 175.152 174.900 -0.016 0.000 1.229 156 G CA -1.874 43.224 45.100 -0.004 0.000 0.843 156 G HN 0.092 8.737 8.290 0.023 -0.342 0.578 157 P HA -0.117 4.288 4.420 -0.025 0.000 0.222 157 P C -0.721 176.574 177.300 -0.007 0.000 1.147 157 P CA 1.651 64.742 63.100 -0.014 0.000 0.790 157 P CB 0.597 32.291 31.700 -0.009 0.000 0.780 158 K N -6.963 113.439 120.400 0.003 0.000 2.469 158 K HA 0.158 4.482 4.320 0.007 0.000 0.204 158 K C -0.733 175.880 176.600 0.021 0.000 1.047 158 K CA -1.184 55.109 56.287 0.010 0.000 1.072 158 K CB -0.467 32.039 32.500 0.010 0.000 0.863 158 K HN -0.378 7.834 8.250 0.005 0.041 0.530 159 E N 2.958 123.173 120.200 0.025 0.000 2.259 159 E HA 0.183 4.559 4.350 0.045 0.000 0.281 159 E C -1.859 174.782 176.600 0.069 0.000 1.027 159 E CA -3.137 53.289 56.400 0.045 0.000 0.838 159 E CB 0.485 30.213 29.700 0.047 0.000 1.066 159 E HN -0.524 7.648 8.360 0.013 0.196 0.401 160 P HA -0.035 4.454 4.420 0.115 0.000 0.267 160 P C -0.630 176.777 177.300 0.177 0.000 1.205 160 P CA -0.276 62.893 63.100 0.115 0.000 0.765 160 P CB 0.517 32.268 31.700 0.086 0.000 0.828 161 F N 6.245 126.228 119.950 0.055 0.000 2.269 161 F HA -0.388 4.229 4.527 0.150 0.000 0.301 161 F C 0.978 176.864 175.800 0.143 0.000 1.082 161 F CA 3.337 61.402 58.000 0.109 0.000 1.360 161 F CB 0.669 39.700 39.000 0.053 0.000 1.041 161 F HN -0.381 8.101 8.300 0.305 0.000 0.512 162 R N -2.403 118.173 120.500 0.127 0.000 2.075 162 R HA -0.352 3.979 4.340 -0.016 0.000 0.232 162 R C 1.730 178.018 176.300 -0.020 0.000 1.126 162 R CA 3.546 59.663 56.100 0.027 0.000 0.963 162 R CB -0.481 29.857 30.300 0.063 0.000 0.858 162 R HN 0.131 8.482 8.270 0.194 0.035 0.435 163 D N -0.477 119.940 120.400 0.030 0.000 2.183 163 D HA -0.180 4.469 4.640 0.015 0.000 0.203 163 D C 1.937 178.256 176.300 0.032 0.000 0.969 163 D CA 3.592 57.611 54.000 0.032 0.000 0.842 163 D CB -0.293 40.540 40.800 0.055 0.000 0.957 163 D HN -0.548 7.860 8.370 0.063 0.000 0.484 164 Y N 1.714 121.952 120.300 -0.102 0.000 2.114 164 Y HA -0.410 4.117 4.550 -0.039 0.000 0.284 164 Y C 1.212 177.019 175.900 -0.154 0.000 1.143 164 Y CA 3.452 61.476 58.100 -0.127 0.000 1.135 164 Y CB 0.001 38.349 38.460 -0.186 0.000 0.980 164 Y HN -0.440 7.842 8.280 0.128 0.075 0.499 165 V N -0.993 118.608 119.914 -0.521 0.000 2.407 165 V HA -0.578 3.139 4.120 -0.671 0.000 0.248 165 V C 1.713 177.715 176.094 -0.153 0.000 1.055 165 V CA 4.901 66.905 62.300 -0.494 0.000 1.049 165 V CB -0.431 31.096 31.823 -0.493 0.000 0.662 165 V HN 0.162 8.098 8.190 -0.424 0.000 0.455 166 D N -0.475 119.868 120.400 -0.096 0.000 2.116 166 D HA -0.360 4.309 4.640 0.048 0.000 0.193 166 D C 2.456 178.772 176.300 0.026 0.000 0.998 166 D CA 4.062 58.065 54.000 0.004 0.000 0.836 166 D CB 0.057 40.858 40.800 0.002 0.000 0.951 166 D HN -0.233 8.052 8.370 -0.121 0.013 0.449 167 R N -2.060 118.425 120.500 -0.025 0.000 2.093 167 R HA -0.218 4.105 4.340 -0.027 0.000 0.224 167 R C 2.468 178.731 176.300 -0.062 0.000 1.101 167 R CA 2.758 58.839 56.100 -0.033 0.000 0.979 167 R CB -0.017 30.274 30.300 -0.016 0.000 0.877 167 R HN -0.760 7.480 8.270 -0.049 0.000 0.441 168 F N 3.028 122.809 119.950 -0.281 0.000 2.046 168 F HA -0.449 3.925 4.527 -0.255 0.000 0.297 168 F C 1.068 176.775 175.800 -0.155 0.000 1.123 168 F CA 4.059 61.873 58.000 -0.310 0.000 1.199 168 F CB 0.137 38.761 39.000 -0.627 0.000 0.972 168 F HN 0.137 8.307 8.300 -0.106 0.066 0.474 169 Y N -0.988 119.309 120.300 -0.005 0.000 2.181 169 Y HA -0.561 3.972 4.550 -0.028 0.000 0.288 169 Y C 1.531 177.364 175.900 -0.111 0.000 1.146 169 Y CA 3.851 61.928 58.100 -0.038 0.000 1.164 169 Y CB -0.058 38.404 38.460 0.003 0.000 0.982 169 Y HN 0.470 8.798 8.280 0.263 0.110 0.515 170 K N -1.819 118.398 120.400 -0.305 0.000 2.057 170 K HA -0.393 3.563 4.320 -0.607 0.000 0.207 170 K C 2.579 178.977 176.600 -0.336 0.000 1.049 170 K CA 3.401 59.462 56.287 -0.377 0.000 0.931 170 K CB -0.158 32.256 32.500 -0.144 0.000 0.714 170 K HN -0.694 7.539 8.250 -0.029 0.000 0.440 171 T N 1.200 115.588 114.554 -0.276 0.000 2.812 171 T HA -0.211 4.021 4.350 -0.196 0.000 0.264 171 T C 1.998 176.517 174.700 -0.302 0.000 1.042 171 T CA 4.219 66.170 62.100 -0.250 0.000 1.140 171 T CB 0.005 68.742 68.868 -0.219 0.000 0.870 171 T HN -0.224 7.868 8.240 -0.247 0.000 0.445 172 L N 2.427 123.402 121.223 -0.414 0.000 2.131 172 L HA -0.258 3.873 4.340 -0.349 0.000 0.210 172 L C 0.741 177.440 176.870 -0.285 0.000 1.092 172 L CA 2.536 57.141 54.840 -0.392 0.000 0.759 172 L CB -0.312 41.432 42.059 -0.524 0.000 0.903 172 L HN 0.457 8.402 8.230 -0.476 0.000 0.435 173 R N -1.568 118.713 120.500 -0.364 0.000 2.152 173 R HA -0.376 3.815 4.340 -0.249 0.000 0.232 173 R C 1.160 177.321 176.300 -0.232 0.000 1.117 173 R CA 2.910 58.810 56.100 -0.333 0.000 0.981 173 R CB 0.019 29.989 30.300 -0.551 0.000 0.870 173 R HN 0.215 8.193 8.270 -0.471 0.010 0.451 174 A N -4.895 117.793 122.820 -0.220 0.000 2.348 174 A HA 0.083 4.301 4.320 -0.170 0.000 0.224 174 A C -0.912 176.607 177.584 -0.109 0.000 1.227 174 A CA -0.769 51.170 52.037 -0.164 0.000 0.885 174 A CB 0.620 19.528 19.000 -0.152 0.000 0.933 174 A HN -0.454 7.380 8.150 -0.252 0.165 0.506 175 E N -0.962 119.162 120.200 -0.126 0.000 2.414 175 E HA -0.163 4.143 4.350 -0.073 0.000 0.263 175 E C -0.160 176.411 176.600 -0.049 0.000 1.000 175 E CA -0.200 56.146 56.400 -0.091 0.000 0.914 175 E CB 0.379 30.006 29.700 -0.122 0.000 0.948 175 E HN -0.777 7.279 8.360 -0.168 0.203 0.444 176 Q N 3.975 123.764 119.800 -0.018 0.000 3.026 176 Q HA -0.052 4.296 4.340 0.013 0.000 0.258 176 Q C -1.104 174.891 176.000 -0.008 0.000 1.388 176 Q CA 0.227 56.032 55.803 0.005 0.000 1.000 176 Q CB -1.581 27.171 28.738 0.024 0.000 1.634 176 Q HN 0.608 8.865 8.270 -0.021 0.000 0.571 177 A N 1.260 124.070 122.820 -0.017 0.000 2.612 177 A HA 0.276 4.591 4.320 -0.007 0.000 0.293 177 A C -2.544 175.032 177.584 -0.013 0.000 1.075 177 A CA -0.686 51.343 52.037 -0.013 0.000 0.680 177 A CB 2.571 21.561 19.000 -0.016 0.000 1.279 177 A HN -0.472 7.617 8.150 -0.024 0.047 0.411 178 S N -0.403 115.293 115.700 -0.006 0.000 2.603 178 S HA 0.051 4.517 4.470 -0.007 0.000 0.268 178 S C 1.271 175.870 174.600 -0.002 0.000 1.317 178 S CA -0.558 57.640 58.200 -0.004 0.000 1.012 178 S CB 1.524 64.725 63.200 0.000 0.000 0.926 178 S HN 0.043 8.351 8.310 -0.003 0.000 0.539 179 Q N 3.409 123.210 119.800 0.001 0.000 2.045 179 Q HA -0.398 3.944 4.340 0.004 0.000 0.206 179 Q C 1.775 177.784 176.000 0.016 0.000 0.991 179 Q CA 4.343 60.151 55.803 0.008 0.000 0.851 179 Q CB -0.012 28.733 28.738 0.011 0.000 0.911 179 Q HN 0.798 9.068 8.270 -0.000 0.000 0.418 180 E N -3.031 117.179 120.200 0.015 0.000 2.204 180 E HA -0.238 4.261 4.350 0.025 -0.134 0.194 180 E C 2.194 178.806 176.600 0.021 0.000 0.989 180 E CA 2.978 59.390 56.400 0.020 0.000 0.824 180 E CB -0.821 28.889 29.700 0.016 0.000 0.756 180 E HN 0.599 8.966 8.360 0.012 0.000 0.477 181 V N -0.667 119.256 119.914 0.015 0.000 2.283 181 V HA -0.476 3.654 4.120 0.017 0.000 0.243 181 V C 1.495 177.600 176.094 0.019 0.000 1.039 181 V CA 4.067 66.376 62.300 0.015 0.000 1.016 181 V CB -0.056 31.772 31.823 0.008 0.000 0.650 181 V HN -0.790 7.279 8.190 0.011 0.128 0.449 182 K N -0.999 119.408 120.400 0.013 0.000 2.155 182 K HA -0.320 4.006 4.320 0.010 0.000 0.203 182 K C 2.312 178.936 176.600 0.040 0.000 1.052 182 K CA 3.157 59.450 56.287 0.011 0.000 0.948 182 K CB -0.397 32.093 32.500 -0.017 0.000 0.728 182 K HN 0.392 8.646 8.250 0.007 0.000 0.448 183 N N 0.223 118.951 118.700 0.046 0.000 2.331 183 N HA -0.179 4.617 4.740 0.094 0.000 0.180 183 N C 1.507 177.060 175.510 0.072 0.000 1.019 183 N CA 2.041 55.132 53.050 0.070 0.000 0.881 183 N CB -0.932 37.591 38.487 0.060 0.000 0.972 183 N HN 0.248 8.631 8.380 0.034 0.018 0.435 184 A N 0.043 122.896 122.820 0.055 0.000 1.930 184 A HA -0.200 4.150 4.320 0.051 0.000 0.217 184 A C 1.514 179.137 177.584 0.065 0.000 1.175 184 A CA 2.737 54.805 52.037 0.052 0.000 0.627 184 A CB -0.654 18.369 19.000 0.038 0.000 0.815 184 A HN -0.625 7.536 8.150 0.044 0.015 0.443 185 A N -2.352 120.511 122.820 0.071 0.000 1.929 185 A HA -0.147 4.221 4.320 0.079 0.000 0.216 185 A C 1.548 179.219 177.584 0.145 0.000 1.176 185 A CA 2.344 54.434 52.037 0.089 0.000 0.628 185 A CB -0.607 18.435 19.000 0.070 0.000 0.816 185 A HN -0.519 7.582 8.150 0.059 0.085 0.444 186 T N 1.832 116.489 114.554 0.171 0.000 2.635 186 T HA -0.523 4.110 4.350 0.471 0.000 0.267 186 T C 2.028 176.853 174.700 0.208 0.000 1.040 186 T CA 5.754 68.025 62.100 0.286 0.000 1.156 186 T CB -0.495 68.530 68.868 0.262 0.000 0.863 186 T HN 0.039 8.163 8.240 0.129 0.194 0.430 187 E N -0.509 119.771 120.200 0.133 0.000 2.160 187 E HA -0.331 4.071 4.350 0.086 0.000 0.195 187 E C 2.383 179.032 176.600 0.081 0.000 0.991 187 E CA 3.140 59.595 56.400 0.091 0.000 0.810 187 E CB -0.251 29.490 29.700 0.068 0.000 0.742 187 E HN -0.494 7.939 8.360 0.121 0.000 0.466 188 T N 1.795 116.405 114.554 0.093 0.000 2.814 188 T HA -0.189 4.197 4.350 0.061 0.000 0.254 188 T C 1.845 176.606 174.700 0.102 0.000 1.037 188 T CA 3.322 65.470 62.100 0.081 0.000 1.143 188 T CB 0.045 68.958 68.868 0.074 0.000 0.866 188 T HN -0.834 7.354 8.240 0.104 0.114 0.431 189 L N 1.959 123.276 121.223 0.158 0.000 2.083 189 L HA -0.315 4.130 4.340 0.174 0.000 0.209 189 L C 1.994 178.966 176.870 0.171 0.000 1.083 189 L CA 3.318 58.288 54.840 0.216 0.000 0.752 189 L CB -0.734 41.544 42.059 0.365 0.000 0.899 189 L HN 0.488 8.714 8.230 0.175 0.109 0.433 190 L N -1.260 119.998 121.223 0.058 0.000 2.012 190 L HA -0.221 3.933 4.340 -0.310 0.000 0.210 190 L C 0.951 177.866 176.870 0.076 0.000 1.073 190 L CA 2.973 57.759 54.840 -0.090 0.000 0.748 190 L CB -0.152 41.836 42.059 -0.119 0.000 0.891 190 L HN 0.208 8.386 8.230 0.113 0.120 0.431 191 V N -5.488 114.459 119.914 0.055 0.000 2.488 191 V HA -0.384 3.746 4.120 0.016 0.000 0.246 191 V C 2.429 178.530 176.094 0.012 0.000 1.046 191 V CA 3.121 65.435 62.300 0.025 0.000 1.053 191 V CB 0.068 31.897 31.823 0.011 0.000 0.679 191 V HN -0.841 7.382 8.190 0.055 0.000 0.458 192 Q N 1.576 121.399 119.800 0.038 0.000 2.030 192 Q HA -0.400 3.953 4.340 0.021 0.000 0.204 192 Q C 1.904 177.917 176.000 0.022 0.000 0.986 192 Q CA 3.593 59.417 55.803 0.036 0.000 0.843 192 Q CB 0.083 28.860 28.738 0.065 0.000 0.904 192 Q HN 0.486 8.624 8.270 0.058 0.167 0.420 193 N N -1.780 116.946 118.700 0.044 0.000 2.370 193 N HA 0.017 4.767 4.740 0.016 0.000 0.198 193 N C -1.601 173.801 175.510 -0.180 0.000 1.156 193 N CA -0.350 52.708 53.050 0.015 0.000 0.839 193 N CB -0.217 38.371 38.487 0.168 0.000 0.989 193 N HN 0.074 8.401 8.380 0.090 0.106 0.468 194 A N -1.096 121.615 122.820 -0.182 0.000 2.310 194 A HA 0.237 4.409 4.320 -0.430 -0.110 0.299 194 A C -1.486 176.017 177.584 -0.136 0.000 1.147 194 A CA -1.144 50.748 52.037 -0.240 0.000 0.818 194 A CB 1.373 20.292 19.000 -0.136 0.000 1.096 194 A HN -0.809 7.082 8.150 -0.087 0.207 0.495 195 N N 2.921 121.544 118.700 -0.127 0.000 2.453 195 N HA 0.024 4.725 4.740 -0.065 0.000 0.253 195 N C 0.221 175.692 175.510 -0.065 0.000 1.252 195 N CA -1.167 51.837 53.050 -0.077 0.000 0.917 195 N CB -0.417 38.034 38.487 -0.061 0.000 1.117 195 N HN -0.500 7.955 8.380 -0.155 -0.168 0.442 196 P HA -0.382 4.013 4.420 -0.042 0.000 0.216 196 P C 1.416 178.687 177.300 -0.049 0.000 1.154 196 P CA 3.123 66.198 63.100 -0.042 0.000 0.865 196 P CB 0.028 31.710 31.700 -0.030 0.000 0.789 197 D N -1.065 119.308 120.400 -0.046 0.000 2.084 197 D HA -0.258 4.356 4.640 -0.043 0.000 0.194 197 D C 1.578 177.837 176.300 -0.069 0.000 0.990 197 D CA 3.392 57.363 54.000 -0.048 0.000 0.826 197 D CB -0.253 40.524 40.800 -0.037 0.000 0.971 197 D HN -0.312 8.094 8.370 -0.042 -0.062 0.453 198 C N -0.632 118.619 119.300 -0.082 0.000 2.429 198 C HA -0.409 3.970 4.460 -0.135 0.000 0.277 198 C C 1.601 176.498 174.990 -0.154 0.000 1.262 198 C CA 3.238 62.179 59.018 -0.128 0.000 1.733 198 C CB -0.023 27.645 27.740 -0.120 0.000 2.010 198 C HN -0.233 8.306 8.230 -0.069 -0.351 0.483 199 K N -0.065 120.265 120.400 -0.116 0.000 2.103 199 K HA -0.389 3.860 4.320 -0.118 0.000 0.207 199 K C 1.742 178.288 176.600 -0.090 0.000 1.048 199 K CA 3.823 60.050 56.287 -0.100 0.000 0.930 199 K CB -0.161 32.297 32.500 -0.069 0.000 0.716 199 K HN 0.547 8.629 8.250 -0.097 0.110 0.444 200 T N 1.832 116.340 114.554 -0.077 0.000 2.746 200 T HA -0.326 3.992 4.350 -0.055 0.000 0.267 200 T C 2.100 176.754 174.700 -0.076 0.000 1.039 200 T CA 4.996 67.057 62.100 -0.064 0.000 1.142 200 T CB -0.370 68.467 68.868 -0.051 0.000 0.866 200 T HN -0.049 8.052 8.240 -0.073 0.095 0.444 201 I N 0.971 121.482 120.570 -0.099 0.000 2.202 201 I HA -0.500 3.617 4.170 -0.088 0.000 0.242 201 I C 1.383 177.421 176.117 -0.131 0.000 1.091 201 I CA 3.880 65.113 61.300 -0.112 0.000 1.368 201 I CB -0.348 37.572 38.000 -0.134 0.000 1.058 201 I HN -0.696 7.364 8.210 -0.104 0.087 0.410 202 L N -0.866 120.257 121.223 -0.168 0.000 2.079 202 L HA -0.336 3.886 4.340 -0.196 0.000 0.210 202 L C 2.776 179.584 176.870 -0.103 0.000 1.081 202 L CA 3.032 57.770 54.840 -0.170 0.000 0.752 202 L CB -0.718 41.224 42.059 -0.195 0.000 0.896 202 L HN 0.220 8.341 8.230 -0.181 0.000 0.433 203 K N -1.743 118.608 120.400 -0.082 0.000 2.155 203 K HA -0.281 4.010 4.320 -0.048 0.000 0.203 203 K C 1.474 178.045 176.600 -0.050 0.000 1.052 203 K CA 2.499 58.753 56.287 -0.055 0.000 0.948 203 K CB -0.239 32.234 32.500 -0.045 0.000 0.728 203 K HN -0.088 8.096 8.250 -0.088 0.013 0.448 204 A N -1.786 121.000 122.820 -0.057 0.000 2.015 204 A HA -0.139 4.158 4.320 -0.039 0.000 0.219 204 A C 1.517 179.072 177.584 -0.048 0.000 1.163 204 A CA 2.169 54.177 52.037 -0.048 0.000 0.646 204 A CB -0.243 18.727 19.000 -0.050 0.000 0.806 204 A HN -0.572 7.412 8.150 -0.068 0.125 0.448 205 L N -4.296 116.892 121.223 -0.059 0.000 2.068 205 L HA -0.106 4.204 4.340 -0.049 0.000 0.204 205 L C 0.832 177.677 176.870 -0.042 0.000 1.076 205 L CA 1.312 56.119 54.840 -0.055 0.000 0.753 205 L CB 0.639 42.656 42.059 -0.070 0.000 0.910 205 L HN -0.616 7.555 8.230 -0.072 0.016 0.439 206 G N -3.473 105.301 108.800 -0.043 0.000 2.796 206 G HA2 -0.214 3.728 3.960 -0.029 0.000 0.571 206 G HA3 -0.214 3.731 3.960 -0.025 0.000 0.571 206 G C -2.007 172.879 174.900 -0.024 0.000 1.370 206 G CA -0.689 44.392 45.100 -0.030 0.000 0.856 206 G HN -0.458 7.800 8.290 -0.054 0.000 0.538 207 P HA -0.104 4.314 4.420 -0.003 0.000 0.231 207 P C -0.476 176.821 177.300 -0.006 0.000 1.158 207 P CA 1.105 64.202 63.100 -0.005 0.000 0.763 207 P CB 0.168 31.868 31.700 0.000 0.000 0.805 208 A N -2.017 120.796 122.820 -0.011 0.000 2.119 208 A HA -0.028 4.288 4.320 -0.007 0.000 0.217 208 A C -0.176 177.400 177.584 -0.013 0.000 1.153 208 A CA 0.356 52.387 52.037 -0.011 0.000 0.692 208 A CB 0.034 19.026 19.000 -0.013 0.000 0.799 208 A HN 0.199 8.265 8.150 -0.014 0.076 0.458 209 A N -1.684 121.125 122.820 -0.018 0.000 2.306 209 A HA 0.388 4.696 4.320 -0.019 0.000 0.330 209 A C -1.791 175.786 177.584 -0.013 0.000 1.146 209 A CA -0.847 51.178 52.037 -0.021 0.000 0.827 209 A CB 1.443 20.423 19.000 -0.034 0.000 1.178 209 A HN -0.495 7.494 8.150 -0.020 0.149 0.490 210 T N -0.807 113.743 114.554 -0.008 0.000 2.910 210 T HA 0.162 4.518 4.350 0.010 0.000 0.279 210 T C 1.537 176.247 174.700 0.016 0.000 0.989 210 T CA -1.415 60.688 62.100 0.005 0.000 0.968 210 T CB 1.803 70.674 68.868 0.005 0.000 1.135 210 T HN -0.265 7.968 8.240 -0.012 0.000 0.562 211 L N 2.474 123.720 121.223 0.038 0.000 2.042 211 L HA -0.207 4.201 4.340 0.114 0.000 0.210 211 L C 0.826 177.744 176.870 0.080 0.000 1.076 211 L CA 3.307 58.196 54.840 0.082 0.000 0.749 211 L CB 0.112 42.216 42.059 0.076 0.000 0.893 211 L HN 0.441 8.690 8.230 0.032 0.000 0.432 212 E N -1.953 118.270 120.200 0.038 0.000 2.097 212 E HA -0.468 3.904 4.350 0.036 0.000 0.196 212 E C 1.898 178.511 176.600 0.021 0.000 1.000 212 E CA 3.331 59.748 56.400 0.027 0.000 0.804 212 E CB -0.505 29.199 29.700 0.006 0.000 0.740 212 E HN 0.155 8.523 8.360 0.024 0.007 0.454 213 E N -1.332 118.870 120.200 0.003 0.000 2.072 213 E HA -0.259 4.079 4.350 -0.021 0.000 0.191 213 E C 2.687 179.265 176.600 -0.037 0.000 0.985 213 E CA 2.373 58.761 56.400 -0.020 0.000 0.801 213 E CB -0.657 29.024 29.700 -0.032 0.000 0.750 213 E HN -0.596 7.663 8.360 0.004 0.103 0.452 214 M N -1.004 118.571 119.600 -0.042 0.000 2.117 214 M HA -0.405 3.950 4.480 -0.209 0.000 0.262 214 M C 2.059 178.306 176.300 -0.087 0.000 1.065 214 M CA 2.371 57.582 55.300 -0.149 0.000 1.114 214 M CB -1.028 31.458 32.600 -0.191 0.000 1.361 214 M HN -0.412 7.788 8.290 -0.011 0.084 0.408 215 M N -3.280 116.392 119.600 0.120 0.000 2.108 215 M HA -0.296 4.444 4.480 0.433 0.000 0.261 215 M C 2.194 178.550 176.300 0.094 0.000 1.066 215 M CA 2.596 58.025 55.300 0.214 0.000 1.107 215 M CB -1.419 31.279 32.600 0.164 0.000 1.356 215 M HN 0.350 8.715 8.290 0.126 0.000 0.406 216 T N -2.018 112.556 114.554 0.034 0.000 3.014 216 T HA -0.055 4.308 4.350 0.022 0.000 0.263 216 T C 1.967 176.657 174.700 -0.017 0.000 1.078 216 T CA 2.959 65.064 62.100 0.009 0.000 1.135 216 T CB 0.402 69.267 68.868 -0.005 0.000 0.895 216 T HN -0.616 7.541 8.240 0.026 0.098 0.480 217 A N 2.667 125.458 122.820 -0.049 0.000 1.902 217 A HA -0.171 4.112 4.320 -0.061 0.000 0.217 217 A C 2.098 179.636 177.584 -0.077 0.000 1.181 217 A CA 3.136 55.127 52.037 -0.077 0.000 0.623 217 A CB -0.862 18.067 19.000 -0.120 0.000 0.818 217 A HN 0.571 8.492 8.150 -0.052 0.197 0.443 218 C N -4.072 115.176 119.300 -0.087 0.000 2.437 218 C HA -0.255 4.155 4.460 -0.083 0.000 0.283 218 C C 1.141 176.130 174.990 -0.001 0.000 1.424 218 C CA 1.534 60.519 59.018 -0.055 0.000 1.782 218 C CB -1.065 26.666 27.740 -0.014 0.000 1.833 218 C HN -0.162 8.006 8.230 -0.104 0.000 0.532 219 Q N -1.452 118.352 119.800 0.007 0.000 2.403 219 Q HA -0.043 4.312 4.340 0.025 0.000 0.203 219 Q C 0.165 176.167 176.000 0.003 0.000 0.932 219 Q CA 0.707 56.519 55.803 0.016 0.000 0.945 219 Q CB 0.862 29.613 28.738 0.023 0.000 1.045 219 Q HN -0.640 7.439 8.270 -0.001 0.190 0.511 220 G N -1.329 107.466 108.800 -0.010 0.000 1.969 220 G HA2 -0.120 3.834 3.960 -0.010 0.000 0.055 220 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.055 220 G C -1.608 173.280 174.900 -0.019 0.000 0.734 220 G CA 0.026 45.120 45.100 -0.010 0.000 1.109 220 G HN -0.116 7.986 8.290 -0.020 0.176 0.348 221 V N 3.044 122.949 119.914 -0.015 0.000 3.612 221 V HA 0.185 4.288 4.120 -0.030 0.000 0.268 221 V C 0.742 176.815 176.094 -0.034 0.000 1.365 221 V CA -0.219 62.068 62.300 -0.021 0.000 1.044 221 V CB 1.426 33.246 31.823 -0.006 0.000 0.820 221 V HN 0.187 8.373 8.190 -0.006 0.000 0.444 222 G N 0.500 109.284 108.800 -0.026 0.000 2.345 222 G HA2 -0.272 3.672 3.960 -0.027 0.000 0.218 222 G HA3 -0.272 3.653 3.960 -0.058 0.000 0.218 222 G C -0.759 174.117 174.900 -0.039 0.000 1.058 222 G CA -0.163 44.914 45.100 -0.039 0.000 0.632 222 G HN 0.062 8.344 8.290 -0.013 0.000 0.508 223 G N 0.404 109.181 108.800 -0.037 0.000 2.354 223 G HA2 0.286 4.278 3.960 0.053 0.000 0.285 223 G HA3 0.286 4.165 3.960 -0.135 0.000 0.285 223 G C -2.615 172.401 174.900 0.193 0.000 1.390 223 G CA -1.447 43.662 45.100 0.015 0.000 1.231 223 G HN -0.221 7.964 8.290 -0.034 0.085 0.603 224 P HA 0.117 4.603 4.420 0.110 0.000 0.272 224 P C 0.762 178.145 177.300 0.138 0.000 1.240 224 P CA 0.092 63.271 63.100 0.132 0.000 0.791 224 P CB 0.899 32.637 31.700 0.063 0.000 0.978 225 G N -0.725 108.093 108.800 0.029 0.000 2.162 225 G HA2 -0.396 3.522 3.960 -0.071 0.000 0.260 225 G HA3 -0.396 3.472 3.960 -0.153 0.000 0.260 225 G C -0.960 173.798 174.900 -0.236 0.000 0.976 225 G CA 0.775 45.813 45.100 -0.103 0.000 0.655 225 G HN 0.467 8.779 8.290 0.036 0.000 0.533 226 H N 1.714 120.781 119.070 -0.005 0.000 2.511 226 H HA 0.139 4.691 4.556 -0.005 0.000 0.328 226 H C -0.591 174.733 175.328 -0.007 0.000 1.044 226 H CA -0.804 55.241 56.048 -0.006 0.000 1.212 226 H CB 0.789 30.547 29.762 -0.007 0.000 1.428 226 H HN -0.440 7.869 8.280 0.172 0.074 0.483 227 K N 2.513 122.958 120.400 0.075 0.000 5.910 227 K HA -0.321 4.015 4.320 0.026 0.000 0.496 227 K C -0.867 175.747 176.600 0.023 0.000 1.222 227 K CA 0.095 56.407 56.287 0.041 0.000 1.422 227 K CB -0.835 31.692 32.500 0.044 0.000 1.780 227 K HN 0.655 8.937 8.250 0.054 0.000 0.384 228 A N 4.095 126.918 122.820 0.004 0.000 3.026 228 A HA -0.033 4.422 4.320 -0.000 -0.135 0.272 228 A C 0.122 177.707 177.584 0.001 0.000 1.782 228 A CA 0.389 52.425 52.037 -0.002 0.000 1.451 228 A CB -1.008 17.984 19.000 -0.013 0.000 1.081 228 A HN 0.568 8.718 8.150 -0.001 0.000 0.611 229 R N 1.554 122.057 120.500 0.006 0.000 2.102 229 R HA 0.003 4.344 4.340 0.001 0.000 0.208 229 R C 1.540 177.842 176.300 0.003 0.000 1.131 229 R CA 1.030 57.132 56.100 0.004 0.000 1.054 229 R CB 0.616 30.919 30.300 0.005 0.000 0.954 229 R HN 0.549 8.766 8.270 0.011 0.059 0.465 230 V N -2.897 117.020 119.914 0.005 0.000 2.490 230 V HA 0.094 4.215 4.120 0.002 0.000 0.238 230 V C 0.442 176.538 176.094 0.004 0.000 1.056 230 V CA 1.345 63.647 62.300 0.004 0.000 1.075 230 V CB 0.311 32.137 31.823 0.004 0.000 0.746 230 V HN -0.041 8.154 8.190 0.008 0.000 0.479 231 L N 0.000 121.227 121.223 0.007 0.000 2.949 231 L HA 0.000 4.340 4.340 0.000 0.000 0.249 231 L CA 0.000 54.843 54.840 0.005 0.000 0.813 231 L CB 0.000 42.063 42.059 0.007 0.000 0.961 231 L HN 0.000 8.237 8.230 0.011 0.000 0.502