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 2jxo_1_A DATA FIRST_RESID 143 DATA SEQUENCE GIDPFTMLRP RLCTMKKGPS GYGFNLHSDK SKPGQFIRSV DPDSPAEASG DATA SEQUENCE LRAQDRIVEV NGVCMEGKQH GDVVSAIRAG GDETKLLVVD RETDEFFK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 143 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 143 G C 0.000 174.913 174.900 0.021 0.000 0.946 143 G CA 0.000 45.113 45.100 0.022 0.000 0.502 144 I N 3.349 123.930 120.570 0.018 0.000 2.365 144 I HA 0.184 4.361 4.170 0.010 0.000 0.291 144 I C -1.120 175.010 176.117 0.022 0.000 1.004 144 I CA -0.562 60.746 61.300 0.015 0.000 1.311 144 I CB 0.666 38.672 38.000 0.010 0.000 1.401 144 I HN -0.207 8.013 8.210 0.018 0.000 0.491 145 D N 8.749 129.160 120.400 0.018 0.000 2.350 145 D HA 0.174 4.839 4.640 0.041 0.000 0.249 145 D C -0.531 175.793 176.300 0.041 0.000 1.119 145 D CA -1.589 52.429 54.000 0.030 0.000 0.886 145 D CB 1.472 42.282 40.800 0.017 0.000 1.195 145 D HN 0.082 8.457 8.370 0.008 0.000 0.437 146 P HA -0.158 4.303 4.420 0.068 0.000 0.213 146 P C -0.025 177.368 177.300 0.154 0.000 1.170 146 P CA 1.597 64.752 63.100 0.092 0.000 0.898 146 P CB 0.130 31.884 31.700 0.090 0.000 0.787 147 F N -1.882 118.067 119.950 -0.003 0.000 2.148 147 F HA 0.189 4.712 4.527 -0.006 0.000 0.285 147 F C -0.992 174.804 175.800 -0.007 0.000 1.092 147 F CA -0.004 57.991 58.000 -0.007 0.000 1.218 147 F CB 1.761 40.753 39.000 -0.012 0.000 1.059 147 F HN -0.300 8.151 8.300 0.251 0.000 0.490 148 T N -7.440 106.970 114.554 -0.239 0.000 2.995 148 T HA 0.073 4.310 4.350 -0.188 0.000 0.336 148 T C -1.447 173.131 174.700 -0.204 0.000 1.833 148 T CA -0.158 61.744 62.100 -0.330 0.000 1.033 148 T CB 0.418 68.931 68.868 -0.591 0.000 1.898 148 T HN -0.086 8.417 8.240 0.006 -0.259 0.531 149 M N -0.965 118.554 119.600 -0.134 0.000 2.662 149 M HA 0.140 4.585 4.480 -0.059 0.000 0.214 149 M C 0.018 176.275 176.300 -0.073 0.000 1.737 149 M CA 2.210 57.470 55.300 -0.067 0.000 1.143 149 M CB 1.144 33.741 32.600 -0.004 0.000 1.350 149 M HN 0.178 8.387 8.290 -0.134 0.000 0.572 150 L N -1.993 119.183 121.223 -0.077 0.000 2.966 150 L HA 0.440 4.738 4.340 -0.069 0.000 0.262 150 L C -1.771 175.046 176.870 -0.088 0.000 1.165 150 L CA -0.552 54.243 54.840 -0.075 0.000 0.978 150 L CB 0.131 42.151 42.059 -0.065 0.000 1.337 150 L HN -0.261 7.922 8.230 -0.078 0.000 0.563 151 R N -0.326 120.109 120.500 -0.108 0.000 2.465 151 R HA -0.178 4.111 4.340 -0.085 0.000 0.273 151 R C -1.609 174.639 176.300 -0.087 0.000 0.952 151 R CA -0.345 55.691 56.100 -0.105 0.000 1.103 151 R CB -1.357 28.854 30.300 -0.147 0.000 0.861 151 R HN -0.146 8.050 8.270 -0.122 0.000 0.425 152 P HA -0.016 4.378 4.420 -0.044 0.000 0.275 152 P C -0.911 176.364 177.300 -0.041 0.000 1.227 152 P CA -0.336 62.737 63.100 -0.045 0.000 0.781 152 P CB 0.805 32.485 31.700 -0.032 0.000 0.906 153 R N 1.670 122.153 120.500 -0.027 0.000 2.532 153 R HA 0.276 4.602 4.340 -0.024 0.000 0.295 153 R C -1.516 174.784 176.300 -0.001 0.000 0.968 153 R CA -1.198 54.892 56.100 -0.017 0.000 0.916 153 R CB 2.562 32.856 30.300 -0.011 0.000 1.124 153 R HN 0.553 8.810 8.270 -0.023 0.000 0.463 154 L N 2.119 123.343 121.223 0.002 0.000 2.289 154 L HA 0.099 4.445 4.340 0.011 0.000 0.285 154 L C -1.233 175.646 176.870 0.015 0.000 1.049 154 L CA -0.251 54.594 54.840 0.009 0.000 0.804 154 L CB 2.067 44.130 42.059 0.006 0.000 1.195 154 L HN 0.132 8.362 8.230 -0.001 0.000 0.428 155 C N 7.985 127.297 119.300 0.019 0.000 2.498 155 C HA 0.371 4.841 4.460 0.017 0.000 0.316 155 C C -1.712 173.287 174.990 0.015 0.000 1.209 155 C CA -2.093 56.937 59.018 0.020 0.000 1.518 155 C CB 2.612 30.371 27.740 0.031 0.000 2.147 155 C HN 0.890 9.037 8.230 0.020 0.095 0.483 156 T N 10.923 125.483 114.554 0.010 0.000 2.963 156 T HA 0.360 4.860 4.350 0.015 -0.141 0.328 156 T C -1.169 173.536 174.700 0.008 0.000 1.048 156 T CA -0.512 61.595 62.100 0.012 0.000 1.033 156 T CB 0.813 69.688 68.868 0.013 0.000 1.010 156 T HN 0.679 8.925 8.240 0.009 0.000 0.469 157 M N 4.700 124.308 119.600 0.013 0.000 2.336 157 M HA 0.485 4.966 4.480 0.001 0.000 0.342 157 M C -1.925 174.412 176.300 0.063 0.000 1.128 157 M CA -0.889 54.425 55.300 0.022 0.000 1.016 157 M CB 2.573 35.170 32.600 -0.004 0.000 1.665 157 M HN -0.061 8.239 8.290 0.016 0.000 0.445 158 K N 3.613 124.025 120.400 0.020 0.000 2.263 158 K HA 0.510 5.018 4.320 0.026 -0.172 0.272 158 K C -0.271 176.289 176.600 -0.067 0.000 1.033 158 K CA -0.838 55.449 56.287 -0.001 0.000 0.884 158 K CB 0.649 33.141 32.500 -0.014 0.000 1.107 158 K HN 0.368 8.617 8.250 -0.002 0.000 0.460 159 K N 4.411 124.748 120.400 -0.106 0.000 1.970 159 K HA -0.382 3.663 4.320 -0.557 -0.059 0.225 159 K C 1.224 177.704 176.600 -0.200 0.000 1.045 159 K CA 2.150 58.261 56.287 -0.294 0.000 1.002 159 K CB 0.450 32.798 32.500 -0.254 0.000 0.743 159 K HN 0.638 8.764 8.250 -0.025 0.110 0.445 160 G N -2.658 106.066 108.800 -0.126 0.000 2.598 160 G HA2 -0.311 3.608 3.960 -0.067 0.000 0.269 160 G HA3 -0.311 3.602 3.960 -0.077 0.000 0.269 160 G C -2.123 172.718 174.900 -0.098 0.000 1.289 160 G CA 0.209 45.255 45.100 -0.090 0.000 0.926 160 G HN -0.570 7.785 8.290 -0.105 -0.127 0.567 161 P HA 0.025 4.407 4.420 -0.063 0.000 0.245 161 P C -0.847 176.410 177.300 -0.071 0.000 1.212 161 P CA 1.069 64.131 63.100 -0.064 0.000 0.774 161 P CB 0.152 31.826 31.700 -0.043 0.000 0.999 162 S N -2.491 113.153 115.700 -0.092 0.000 2.527 162 S HA 0.003 4.434 4.470 -0.066 0.000 0.227 162 S C 1.138 175.652 174.600 -0.143 0.000 1.059 162 S CA 0.316 58.462 58.200 -0.090 0.000 0.919 162 S CB 2.276 65.433 63.200 -0.072 0.000 0.805 162 S HN -0.500 7.667 8.310 -0.103 0.082 0.500 163 G N 2.766 111.422 108.800 -0.240 0.000 2.509 163 G HA2 -0.353 3.234 3.960 -0.630 0.000 0.256 163 G HA3 -0.353 3.378 3.960 -0.382 0.000 0.256 163 G C -0.442 174.131 174.900 -0.546 0.000 1.152 163 G CA 0.539 45.355 45.100 -0.473 0.000 0.951 163 G HN 0.156 8.225 8.290 -0.214 0.094 0.559 164 Y N 2.299 122.514 120.300 -0.143 0.000 2.594 164 Y HA 0.064 4.383 4.550 -0.385 0.000 0.283 164 Y C 0.781 176.511 175.900 -0.283 0.000 1.140 164 Y CA 0.905 58.773 58.100 -0.387 0.000 1.261 164 Y CB 0.963 38.919 38.460 -0.839 0.000 1.358 164 Y HN 0.178 8.276 8.280 -0.303 0.000 0.513 165 G N -3.773 105.074 108.800 0.078 0.000 2.132 165 G HA2 -0.426 3.603 3.960 0.115 0.000 0.234 165 G HA3 -0.426 3.564 3.960 0.050 0.000 0.234 165 G C -1.690 173.357 174.900 0.245 0.000 0.989 165 G CA 0.356 45.524 45.100 0.114 0.000 0.676 165 G HN 0.264 8.644 8.290 0.150 0.000 0.522 166 F N -2.728 117.300 119.950 0.130 0.000 2.712 166 F HA 0.706 5.351 4.527 0.068 -0.078 0.367 166 F C -2.675 173.176 175.800 0.086 0.000 1.132 166 F CA -4.274 53.780 58.000 0.090 0.000 1.066 166 F CB 1.488 40.534 39.000 0.076 0.000 1.416 166 F HN -0.646 8.025 8.300 0.680 0.037 0.515 167 N N -2.342 116.367 118.700 0.014 0.000 2.405 167 N HA 0.302 4.984 4.740 -0.096 0.000 0.285 167 N C -1.872 173.462 175.510 -0.293 0.000 1.262 167 N CA -0.634 52.339 53.050 -0.128 0.000 0.773 167 N CB 3.889 42.364 38.487 -0.020 0.000 1.490 167 N HN 0.596 8.934 8.380 0.054 0.075 0.486 168 L N -0.996 120.117 121.223 -0.184 0.000 2.431 168 L HA 0.522 4.943 4.340 -0.078 -0.128 0.266 168 L C -1.173 175.707 176.870 0.017 0.000 0.978 168 L CA -0.919 53.851 54.840 -0.117 0.000 0.822 168 L CB 2.497 44.438 42.059 -0.198 0.000 1.310 168 L HN 0.260 8.428 8.230 -0.102 0.000 0.409 169 H N -2.215 116.740 119.070 -0.191 0.000 2.717 169 H HA 0.449 4.847 4.556 -0.264 0.000 0.366 169 H C -2.109 172.996 175.328 -0.372 0.000 1.132 169 H CA -2.101 53.806 56.048 -0.236 0.000 1.180 169 H CB 3.293 32.982 29.762 -0.121 0.000 1.678 169 H HN 0.481 8.895 8.280 0.257 0.021 0.537 170 S N 0.855 116.204 115.700 -0.586 0.000 2.547 170 S HA 0.097 4.068 4.470 -0.832 0.000 0.270 170 S C -1.966 172.372 174.600 -0.437 0.000 1.150 170 S CA -0.838 56.959 58.200 -0.671 0.000 0.850 170 S CB 1.635 64.417 63.200 -0.697 0.000 1.118 170 S HN 0.168 8.200 8.310 -0.464 0.000 0.461 171 D N 4.974 125.157 120.400 -0.362 0.000 3.093 171 D HA 0.100 4.636 4.640 -0.174 0.000 0.206 171 D C -0.066 176.134 176.300 -0.168 0.000 1.512 171 D CA 0.213 54.089 54.000 -0.207 0.000 1.420 171 D CB 0.803 41.517 40.800 -0.143 0.000 1.166 171 D HN 0.348 8.451 8.370 -0.445 0.000 0.285 172 K N 0.440 120.744 120.400 -0.159 0.000 2.286 172 K HA 0.041 4.313 4.320 -0.081 0.000 0.256 172 K C 0.280 176.805 176.600 -0.125 0.000 0.999 172 K CA -0.075 56.145 56.287 -0.111 0.000 0.908 172 K CB 0.355 32.809 32.500 -0.077 0.000 0.981 172 K HN 0.006 8.152 8.250 -0.173 0.000 0.500 173 S N -0.574 115.077 115.700 -0.081 0.000 2.601 173 S HA 0.081 4.495 4.470 -0.093 0.000 0.244 173 S C -0.345 174.223 174.600 -0.053 0.000 1.001 173 S CA 0.066 58.223 58.200 -0.071 0.000 0.984 173 S CB 0.344 63.515 63.200 -0.048 0.000 0.842 173 S HN 0.330 8.603 8.310 -0.061 0.000 0.474 174 K N 1.303 121.674 120.400 -0.049 0.000 2.312 174 K HA 0.285 4.592 4.320 -0.021 0.000 0.206 174 K C -1.210 175.386 176.600 -0.007 0.000 1.121 174 K CA 1.728 58.001 56.287 -0.023 0.000 0.923 174 K CB -0.918 31.574 32.500 -0.013 0.000 1.162 174 K HN -0.086 8.050 8.250 -0.060 0.078 0.478 175 P HA -0.103 4.386 4.420 0.114 0.000 0.212 175 P C 0.303 177.654 177.300 0.085 0.000 1.180 175 P CA 0.664 63.826 63.100 0.104 0.000 0.906 175 P CB 0.246 32.088 31.700 0.236 0.000 0.782 176 G N -3.043 105.692 108.800 -0.109 0.000 2.288 176 G HA2 -0.100 3.782 3.960 -0.130 0.000 0.227 176 G HA3 -0.100 3.866 3.960 0.010 0.000 0.227 176 G C -2.142 172.456 174.900 -0.505 0.000 1.339 176 G CA -0.666 44.340 45.100 -0.157 0.000 1.057 176 G HN -0.362 7.786 8.290 -0.236 0.000 0.470 177 Q N 1.625 121.229 119.800 -0.327 0.000 2.322 177 Q HA 0.322 4.231 4.340 -0.720 0.000 0.265 177 Q C -1.597 174.331 176.000 -0.119 0.000 0.985 177 Q CA -1.275 54.276 55.803 -0.419 0.000 0.849 177 Q CB 1.847 30.469 28.738 -0.194 0.000 1.274 177 Q HN 0.134 8.348 8.270 -0.093 0.000 0.449 178 F N 3.424 123.272 119.950 -0.170 0.000 2.594 178 F HA 0.627 5.236 4.527 -0.047 -0.110 0.335 178 F C -0.252 175.573 175.800 0.043 0.000 1.058 178 F CA -3.877 54.081 58.000 -0.071 0.000 0.981 178 F CB 3.193 42.151 39.000 -0.070 0.000 1.289 178 F HN -0.167 7.719 8.300 -0.689 0.000 0.490 179 I N -0.624 120.110 120.570 0.274 0.000 2.396 179 I HA 0.191 4.508 4.170 0.026 -0.132 0.292 179 I C 0.800 176.998 176.117 0.135 0.000 0.999 179 I CA 0.120 61.498 61.300 0.130 0.000 1.310 179 I CB 0.670 38.711 38.000 0.069 0.000 1.404 179 I HN 0.300 8.672 8.210 0.271 0.000 0.496 180 R N 6.744 127.228 120.500 -0.027 0.000 2.195 180 R HA 0.125 4.173 4.340 -0.486 0.000 0.197 180 R C -0.352 175.866 176.300 -0.136 0.000 0.990 180 R CA 0.241 56.160 56.100 -0.301 0.000 1.048 180 R CB 1.492 31.520 30.300 -0.452 0.000 0.997 180 R HN -0.012 8.124 8.270 -0.031 0.116 0.502 181 S N -0.591 115.081 115.700 -0.047 0.000 2.537 181 S HA 0.131 4.604 4.470 0.005 0.000 0.270 181 S C -2.593 172.063 174.600 0.093 0.000 1.142 181 S CA -0.853 57.355 58.200 0.012 0.000 0.870 181 S CB 2.086 65.291 63.200 0.008 0.000 1.112 181 S HN -0.685 7.597 8.310 -0.046 0.000 0.466 182 V N 2.752 122.728 119.914 0.103 0.000 2.686 182 V HA 0.128 4.389 4.120 0.236 0.000 0.306 182 V C -1.324 174.833 176.094 0.105 0.000 1.065 182 V CA -1.543 60.847 62.300 0.150 0.000 0.894 182 V CB 2.949 34.855 31.823 0.137 0.000 1.004 182 V HN 0.186 8.418 8.190 0.069 0.000 0.424 183 D N 6.791 127.257 120.400 0.110 0.000 2.317 183 D HA 0.381 5.058 4.640 0.062 0.000 0.252 183 D C -1.797 174.533 176.300 0.049 0.000 1.174 183 D CA -3.192 50.851 54.000 0.070 0.000 0.866 183 D CB 2.137 42.977 40.800 0.068 0.000 1.127 183 D HN 0.589 8.950 8.370 0.146 0.096 0.467 184 P HA 0.053 4.664 4.420 0.030 -0.173 0.267 184 P C -0.435 176.877 177.300 0.020 0.000 1.205 184 P CA 0.233 63.350 63.100 0.028 0.000 0.765 184 P CB 0.463 32.177 31.700 0.024 0.000 0.828 185 D N 0.504 120.913 120.400 0.016 0.000 3.099 185 D HA -0.367 4.277 4.640 0.007 0.000 0.213 185 D C -1.280 175.023 176.300 0.004 0.000 1.121 185 D CA 0.994 54.999 54.000 0.009 0.000 0.951 185 D CB -0.302 40.502 40.800 0.007 0.000 1.102 185 D HN 0.385 8.766 8.370 0.018 0.000 0.423 186 S N -0.561 115.143 115.700 0.006 0.000 2.687 186 S HA 0.345 4.809 4.470 -0.011 0.000 0.283 186 S C -1.308 173.280 174.600 -0.020 0.000 1.170 186 S CA -0.896 57.301 58.200 -0.006 0.000 1.008 186 S CB 1.001 64.204 63.200 0.005 0.000 1.026 186 S HN -0.623 7.653 8.310 0.014 0.042 0.541 187 P HA -0.336 4.064 4.420 -0.032 0.000 0.218 187 P C 0.204 177.474 177.300 -0.050 0.000 1.154 187 P CA 2.710 65.783 63.100 -0.045 0.000 0.872 187 P CB -0.023 31.640 31.700 -0.062 0.000 0.790 188 A N -4.723 118.046 122.820 -0.084 0.000 1.902 188 A HA -0.230 4.025 4.320 -0.108 0.000 0.217 188 A C 2.130 179.707 177.584 -0.012 0.000 1.181 188 A CA 2.869 54.852 52.037 -0.089 0.000 0.623 188 A CB -0.575 18.340 19.000 -0.140 0.000 0.818 188 A HN -0.309 7.769 8.150 -0.095 0.015 0.443 189 E N 0.655 120.857 120.200 0.003 0.000 2.028 189 E HA -0.211 4.320 4.350 0.028 -0.164 0.190 189 E C 2.958 179.564 176.600 0.010 0.000 0.984 189 E CA 2.436 58.847 56.400 0.018 0.000 0.800 189 E CB -0.231 29.482 29.700 0.022 0.000 0.758 189 E HN -0.351 7.920 8.360 -0.003 0.087 0.448 190 A N 0.127 122.947 122.820 0.002 0.000 1.997 190 A HA -0.232 4.090 4.320 0.004 0.000 0.221 190 A C 1.834 179.420 177.584 0.003 0.000 1.172 190 A CA 2.760 54.798 52.037 0.001 0.000 0.645 190 A CB -0.750 18.246 19.000 -0.005 0.000 0.813 190 A HN 0.496 8.531 8.150 -0.003 0.113 0.454 191 S N -2.806 112.895 115.700 0.001 0.000 2.436 191 S HA -0.115 4.359 4.470 0.005 0.000 0.228 191 S C 0.919 175.527 174.600 0.013 0.000 1.014 191 S CA 1.232 59.435 58.200 0.005 0.000 0.950 191 S CB 0.911 64.112 63.200 0.001 0.000 0.784 191 S HN -0.569 7.712 8.310 -0.004 0.027 0.504 192 G N 0.674 109.484 108.800 0.017 0.000 2.189 192 G HA2 -0.193 3.812 3.960 0.024 0.000 0.113 192 G HA3 -0.193 3.781 3.960 0.023 0.000 0.113 192 G C -2.203 172.715 174.900 0.031 0.000 1.038 192 G CA -0.377 44.737 45.100 0.023 0.000 0.704 192 G HN -0.132 8.041 8.290 0.015 0.126 0.490 193 L N -1.076 120.169 121.223 0.037 0.000 2.343 193 L HA 0.272 4.646 4.340 0.056 0.000 0.275 193 L C -1.941 174.970 176.870 0.067 0.000 1.056 193 L CA -0.935 53.940 54.840 0.059 0.000 0.804 193 L CB 1.997 44.104 42.059 0.080 0.000 1.203 193 L HN -0.195 8.053 8.230 0.030 0.000 0.440 194 R N 2.124 122.668 120.500 0.073 0.000 2.564 194 R HA 0.274 4.656 4.340 0.070 0.000 0.284 194 R C -1.270 175.074 176.300 0.075 0.000 1.031 194 R CA -1.476 54.663 56.100 0.066 0.000 0.904 194 R CB 4.129 34.455 30.300 0.044 0.000 1.199 194 R HN -0.012 8.302 8.270 0.075 0.000 0.443 195 A N 2.286 125.152 122.820 0.076 0.000 2.567 195 A HA -0.239 4.133 4.320 0.087 0.000 0.236 195 A C 0.128 177.745 177.584 0.055 0.000 1.088 195 A CA 1.408 53.485 52.037 0.068 0.000 0.776 195 A CB 0.276 19.302 19.000 0.044 0.000 1.033 195 A HN 0.529 8.723 8.150 0.074 0.000 0.513 196 Q N -6.350 113.490 119.800 0.067 0.000 2.347 196 Q HA -0.458 4.029 4.340 0.116 -0.078 0.159 196 Q C -1.328 174.691 176.000 0.031 0.000 0.568 196 Q CA 1.737 57.579 55.803 0.065 0.000 1.340 196 Q CB -1.143 27.614 28.738 0.031 0.000 1.236 196 Q HN -0.021 8.181 8.270 0.078 0.115 0.988 197 D N -0.715 119.711 120.400 0.044 0.000 2.399 197 D HA -0.058 4.684 4.640 -0.026 -0.118 0.241 197 D C -0.113 176.208 176.300 0.036 0.000 1.133 197 D CA -0.278 53.733 54.000 0.018 0.000 0.890 197 D CB 0.600 41.425 40.800 0.043 0.000 1.201 197 D HN -0.680 7.622 8.370 0.063 0.106 0.432 198 R N -0.474 120.011 120.500 -0.024 0.000 2.221 198 R HA 0.157 4.633 4.340 0.227 0.000 0.327 198 R C 0.020 176.385 176.300 0.107 0.000 1.033 198 R CA -2.063 54.066 56.100 0.048 0.000 0.887 198 R CB 0.237 30.453 30.300 -0.141 0.000 1.057 198 R HN -0.239 7.919 8.270 -0.063 0.074 0.455 199 I N 5.003 125.672 120.570 0.165 0.000 2.598 199 I HA -0.284 3.930 4.170 0.074 0.000 0.284 199 I C -0.109 176.052 176.117 0.073 0.000 1.140 199 I CA 0.385 61.740 61.300 0.092 0.000 1.420 199 I CB -1.549 36.485 38.000 0.056 0.000 1.387 199 I HN 0.683 8.949 8.210 0.260 0.100 0.553 200 V N 5.483 125.425 119.914 0.046 0.000 3.013 200 V HA -0.038 4.104 4.120 0.036 0.000 0.238 200 V C -0.758 175.349 176.094 0.022 0.000 1.161 200 V CA 1.669 63.988 62.300 0.031 0.000 1.170 200 V CB 1.548 33.382 31.823 0.018 0.000 0.917 200 V HN 0.986 9.102 8.190 0.043 0.099 0.478 201 E N -3.806 116.407 120.200 0.021 0.000 2.456 201 E HA 0.628 5.120 4.350 0.014 -0.133 0.276 201 E C -1.770 174.841 176.600 0.018 0.000 0.981 201 E CA -2.121 54.289 56.400 0.016 0.000 0.814 201 E CB 4.310 34.018 29.700 0.013 0.000 1.382 201 E HN -0.532 7.844 8.360 0.026 0.000 0.459 202 V N -0.931 118.992 119.914 0.015 0.000 2.559 202 V HA 0.196 4.439 4.120 0.015 -0.113 0.289 202 V C -0.661 175.443 176.094 0.017 0.000 1.036 202 V CA -0.466 61.843 62.300 0.015 0.000 0.887 202 V CB 1.309 33.139 31.823 0.012 0.000 1.022 202 V HN -0.125 8.073 8.190 0.013 0.000 0.442 203 N N 7.460 126.172 118.700 0.019 0.000 2.818 203 N HA -0.382 4.372 4.740 0.023 0.000 0.250 203 N C -0.411 175.109 175.510 0.017 0.000 1.108 203 N CA 1.352 54.415 53.050 0.021 0.000 0.745 203 N CB -0.289 38.214 38.487 0.026 0.000 1.104 203 N HN 1.346 9.604 8.380 0.019 0.134 0.557 204 G N -6.453 102.355 108.800 0.014 0.000 2.259 204 G HA2 -0.352 3.614 3.960 0.010 0.000 0.217 204 G HA3 -0.352 3.614 3.960 0.011 0.000 0.217 204 G C -0.712 174.194 174.900 0.009 0.000 1.001 204 G CA -0.223 44.883 45.100 0.011 0.000 0.627 204 G HN -0.259 8.011 8.290 0.015 0.028 0.501 205 V N -1.385 118.535 119.914 0.010 0.000 2.352 205 V HA 0.114 4.238 4.120 0.007 0.000 0.253 205 V C -0.982 175.116 176.094 0.008 0.000 1.083 205 V CA -1.002 61.303 62.300 0.008 0.000 0.993 205 V CB -0.668 31.160 31.823 0.008 0.000 1.111 205 V HN -0.750 7.373 8.190 0.012 0.074 0.490 206 C N 10.139 129.443 119.300 0.006 0.000 2.252 206 C HA 0.147 4.750 4.460 0.008 -0.138 0.342 206 C C -0.827 174.166 174.990 0.005 0.000 1.110 206 C CA -0.326 58.696 59.018 0.006 0.000 1.581 206 C CB -0.487 27.256 27.740 0.004 0.000 2.087 206 C HN 0.092 8.325 8.230 0.006 0.000 0.500 207 M N 8.468 128.071 119.600 0.006 0.000 2.007 207 M HA 0.137 4.618 4.480 0.003 0.000 0.285 207 M C -1.748 174.556 176.300 0.006 0.000 0.893 207 M CA -0.931 54.371 55.300 0.004 0.000 0.925 207 M CB 1.637 34.238 32.600 0.002 0.000 1.568 207 M HN -0.171 8.124 8.290 0.008 0.000 0.414 208 E N 4.982 125.186 120.200 0.007 0.000 2.159 208 E HA -0.161 4.202 4.350 0.022 0.000 0.272 208 E C 0.453 177.059 176.600 0.009 0.000 1.138 208 E CA 0.717 57.125 56.400 0.014 0.000 0.915 208 E CB -0.265 29.442 29.700 0.012 0.000 1.028 208 E HN 0.601 8.964 8.360 0.005 0.000 0.423 209 G N 5.179 113.983 108.800 0.006 0.000 2.164 209 G HA2 -0.206 3.870 3.960 -0.015 0.000 0.154 209 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.154 209 G C -0.118 174.767 174.900 -0.025 0.000 1.014 209 G CA -0.463 44.631 45.100 -0.011 0.000 0.683 209 G HN -0.044 8.253 8.290 0.011 0.000 0.500 210 K N 0.561 120.949 120.400 -0.021 0.000 2.344 210 K HA -0.089 4.222 4.320 -0.015 0.000 0.260 210 K C -0.043 176.538 176.600 -0.033 0.000 0.988 210 K CA -0.122 56.153 56.287 -0.020 0.000 0.909 210 K CB 0.476 32.970 32.500 -0.011 0.000 0.968 210 K HN -0.564 7.679 8.250 -0.012 0.000 0.505 211 Q N -0.832 118.957 119.800 -0.017 0.000 2.256 211 Q HA 0.054 4.376 4.340 -0.029 0.000 0.232 211 Q C 1.398 177.421 176.000 0.037 0.000 0.965 211 Q CA -0.644 55.155 55.803 -0.007 0.000 0.908 211 Q CB 1.587 30.325 28.738 -0.000 0.000 1.209 211 Q HN 0.137 8.401 8.270 -0.011 0.000 0.489 212 H N 3.841 122.859 119.070 -0.087 0.000 2.265 212 H HA -0.354 4.137 4.556 -0.108 0.000 0.293 212 H C 1.961 177.254 175.328 -0.059 0.000 1.089 212 H CA 4.651 60.647 56.048 -0.087 0.000 1.244 212 H CB -0.265 29.446 29.762 -0.084 0.000 1.355 212 H HN 0.494 8.828 8.280 0.089 0.000 0.485 213 G N -2.665 106.125 108.800 -0.017 0.000 2.450 213 G HA2 -0.315 3.545 3.960 -0.167 0.000 0.220 213 G HA3 -0.315 3.606 3.960 -0.065 0.000 0.220 213 G C 1.577 176.454 174.900 -0.038 0.000 1.130 213 G CA 2.044 47.094 45.100 -0.084 0.000 0.760 213 G HN 0.389 8.701 8.290 0.036 0.000 0.557 214 D N 2.429 122.824 120.400 -0.008 0.000 2.117 214 D HA -0.157 4.478 4.640 -0.007 0.000 0.198 214 D C 2.428 178.728 176.300 0.001 0.000 0.982 214 D CA 3.576 57.573 54.000 -0.004 0.000 0.828 214 D CB -0.196 40.603 40.800 -0.002 0.000 0.967 214 D HN -0.124 8.137 8.370 0.004 0.112 0.464 215 V N -0.280 119.641 119.914 0.012 0.000 2.453 215 V HA -0.388 3.735 4.120 0.006 0.000 0.247 215 V C 1.588 177.687 176.094 0.008 0.000 1.048 215 V CA 3.500 65.808 62.300 0.013 0.000 1.049 215 V CB -0.560 31.276 31.823 0.021 0.000 0.672 215 V HN 0.505 8.599 8.190 0.025 0.111 0.457 216 V N 0.224 120.135 119.914 -0.005 0.000 2.358 216 V HA -0.407 3.707 4.120 -0.010 0.000 0.246 216 V C 2.239 178.328 176.094 -0.007 0.000 1.047 216 V CA 3.215 65.496 62.300 -0.030 0.000 1.035 216 V CB -1.191 30.552 31.823 -0.133 0.000 0.658 216 V HN 0.456 8.535 8.190 -0.005 0.108 0.452 217 S N 0.593 116.285 115.700 -0.013 0.000 2.368 217 S HA -0.336 4.137 4.470 0.005 0.000 0.224 217 S C 1.902 176.512 174.600 0.017 0.000 1.029 217 S CA 3.885 62.086 58.200 0.001 0.000 0.988 217 S CB -0.146 63.051 63.200 -0.006 0.000 0.838 217 S HN 0.301 8.480 8.310 -0.025 0.116 0.462 218 A N 1.326 124.155 122.820 0.014 0.000 1.940 218 A HA -0.253 4.078 4.320 0.019 0.000 0.219 218 A C 1.439 179.043 177.584 0.032 0.000 1.176 218 A CA 2.752 54.801 52.037 0.019 0.000 0.631 218 A CB -0.629 18.378 19.000 0.012 0.000 0.814 218 A HN -0.305 7.849 8.150 0.007 0.000 0.446 219 I N -4.032 116.558 120.570 0.035 0.000 2.394 219 I HA -0.251 3.941 4.170 0.036 0.000 0.251 219 I C 2.424 178.623 176.117 0.136 0.000 1.136 219 I CA 2.037 63.371 61.300 0.058 0.000 1.425 219 I CB -0.900 37.112 38.000 0.019 0.000 1.079 219 I HN -0.759 7.366 8.210 0.024 0.100 0.425 220 R N 1.379 121.940 120.500 0.102 0.000 2.090 220 R HA -0.267 4.151 4.340 0.131 0.000 0.228 220 R C 1.561 177.905 176.300 0.073 0.000 1.110 220 R CA 3.149 59.307 56.100 0.096 0.000 0.973 220 R CB -0.175 30.161 30.300 0.060 0.000 0.869 220 R HN -0.760 7.421 8.270 0.070 0.131 0.440 221 A N -2.491 120.363 122.820 0.056 0.000 2.259 221 A HA 0.124 4.467 4.320 0.038 0.000 0.208 221 A C 0.426 178.039 177.584 0.049 0.000 1.201 221 A CA 0.501 52.564 52.037 0.043 0.000 0.824 221 A CB -0.679 18.338 19.000 0.029 0.000 0.838 221 A HN -0.060 8.121 8.150 0.051 0.000 0.485 222 G N -1.950 106.892 108.800 0.071 0.000 3.181 222 G HA2 0.071 4.064 3.960 0.054 0.000 0.219 222 G HA3 0.071 4.086 3.960 0.090 0.000 0.219 222 G C -0.594 174.353 174.900 0.078 0.000 1.182 222 G CA -1.305 43.840 45.100 0.075 0.000 0.791 222 G HN -0.630 7.507 8.290 0.089 0.206 0.537 223 G N 0.817 109.656 108.800 0.065 0.000 2.614 223 G HA2 -0.556 3.427 3.960 0.037 0.000 0.303 223 G HA3 -0.556 3.426 3.960 0.036 0.000 0.303 223 G C -0.648 174.282 174.900 0.049 0.000 1.270 223 G CA 1.091 46.219 45.100 0.047 0.000 0.988 223 G HN -0.803 7.429 8.290 0.061 0.095 0.551 224 D N 3.423 123.840 120.400 0.029 0.000 2.271 224 D HA -0.130 4.506 4.640 -0.007 0.000 0.206 224 D C -0.181 176.139 176.300 0.033 0.000 0.967 224 D CA 2.006 56.013 54.000 0.011 0.000 0.867 224 D CB 0.640 41.437 40.800 -0.005 0.000 0.960 224 D HN 0.227 8.611 8.370 0.023 0.000 0.509 225 E N -1.242 118.986 120.200 0.047 0.000 2.092 225 E HA 0.299 4.682 4.350 0.055 0.000 0.271 225 E C -1.104 175.543 176.600 0.078 0.000 0.919 225 E CA -1.017 55.416 56.400 0.054 0.000 0.760 225 E CB 1.491 31.210 29.700 0.032 0.000 1.106 225 E HN -0.585 7.800 8.360 0.041 0.000 0.408 226 T N 10.172 124.791 114.554 0.108 0.000 2.853 226 T HA 0.254 4.650 4.350 0.076 0.000 0.317 226 T C -1.143 173.581 174.700 0.040 0.000 1.059 226 T CA -0.297 61.857 62.100 0.089 0.000 0.954 226 T CB 0.589 69.532 68.868 0.126 0.000 0.994 226 T HN 0.705 9.018 8.240 0.122 0.000 0.479 227 K N 8.537 128.955 120.400 0.031 0.000 2.220 227 K HA 0.151 4.602 4.320 0.020 -0.119 0.283 227 K C -1.031 175.580 176.600 0.018 0.000 1.098 227 K CA -0.108 56.192 56.287 0.021 0.000 0.928 227 K CB -0.527 31.985 32.500 0.020 0.000 1.214 227 K HN 0.559 8.830 8.250 0.034 0.000 0.442 228 L N 5.397 126.631 121.223 0.018 0.000 2.296 228 L HA 0.321 4.843 4.340 0.026 -0.167 0.286 228 L C -1.773 175.116 176.870 0.032 0.000 1.023 228 L CA -1.298 53.559 54.840 0.029 0.000 0.812 228 L CB 2.699 44.787 42.059 0.048 0.000 1.223 228 L HN 0.677 8.916 8.230 0.016 0.000 0.421 229 L N 5.668 126.909 121.223 0.029 0.000 2.295 229 L HA 0.596 5.074 4.340 0.021 -0.125 0.281 229 L C -1.658 175.229 176.870 0.029 0.000 1.018 229 L CA -1.111 53.742 54.840 0.023 0.000 0.841 229 L CB 1.837 43.904 42.059 0.014 0.000 1.218 229 L HN -0.269 7.978 8.230 0.028 0.000 0.424 230 V N 1.156 121.088 119.914 0.031 0.000 3.267 230 V HA 1.026 5.343 4.120 0.040 -0.173 0.314 230 V C -1.585 174.513 176.094 0.007 0.000 1.169 230 V CA -3.622 58.698 62.300 0.034 0.000 1.040 230 V CB 3.215 35.071 31.823 0.055 0.000 1.174 230 V HN 0.394 8.602 8.190 0.030 0.000 0.460 231 V N -3.263 116.647 119.914 -0.006 0.000 3.103 231 V HA 0.167 4.265 4.120 -0.036 0.000 0.318 231 V C -1.915 174.153 176.094 -0.044 0.000 1.114 231 V CA -2.206 60.072 62.300 -0.037 0.000 1.020 231 V CB 2.996 34.780 31.823 -0.064 0.000 1.085 231 V HN -0.032 8.150 8.190 0.004 0.012 0.446 232 D N 0.205 120.572 120.400 -0.054 0.000 2.396 232 D HA 0.226 4.847 4.640 -0.031 0.000 0.225 232 D C -0.005 176.261 176.300 -0.057 0.000 1.121 232 D CA -0.968 53.004 54.000 -0.046 0.000 0.853 232 D CB 0.924 41.698 40.800 -0.044 0.000 1.043 232 D HN 0.410 8.744 8.370 -0.061 0.000 0.500 233 R N 6.174 126.639 120.500 -0.058 0.000 2.200 233 R HA -0.136 4.151 4.340 -0.089 0.000 0.208 233 R C 1.239 177.534 176.300 -0.008 0.000 1.033 233 R CA 2.113 58.175 56.100 -0.064 0.000 1.000 233 R CB 0.365 30.613 30.300 -0.088 0.000 0.906 233 R HN 0.405 8.648 8.270 -0.045 0.000 0.462 234 E N -1.350 118.850 120.200 0.001 0.000 2.147 234 E HA -0.323 4.270 4.350 0.034 -0.223 0.199 234 E C 2.048 178.680 176.600 0.052 0.000 1.005 234 E CA 2.997 59.409 56.400 0.021 0.000 0.810 234 E CB -0.510 29.189 29.700 -0.001 0.000 0.736 234 E HN -0.469 8.022 8.360 -0.010 -0.137 0.460 235 T N -0.075 114.503 114.554 0.041 0.000 3.009 235 T HA -0.113 4.325 4.350 0.147 0.000 0.258 235 T C 1.194 175.999 174.700 0.176 0.000 1.063 235 T CA 4.278 66.443 62.100 0.108 0.000 1.139 235 T CB 0.023 68.920 68.868 0.047 0.000 0.890 235 T HN -0.673 7.554 8.240 0.007 0.017 0.471 236 D N 1.580 122.023 120.400 0.072 0.000 2.158 236 D HA -0.314 4.345 4.640 0.031 0.000 0.197 236 D C 1.589 177.955 176.300 0.110 0.000 0.995 236 D CA 3.428 57.454 54.000 0.044 0.000 0.846 236 D CB 0.184 40.953 40.800 -0.052 0.000 0.941 236 D HN -0.485 7.796 8.370 0.023 0.103 0.456 237 E N -2.667 117.605 120.200 0.119 0.000 2.170 237 E HA -0.202 4.206 4.350 0.096 0.000 0.191 237 E C 1.549 178.257 176.600 0.180 0.000 0.981 237 E CA 1.687 58.162 56.400 0.124 0.000 0.830 237 E CB -0.290 29.469 29.700 0.098 0.000 0.775 237 E HN 0.013 8.416 8.360 0.102 0.018 0.470 238 F N 1.001 120.990 119.950 0.066 0.000 2.069 238 F HA -0.278 4.269 4.527 0.034 0.000 0.298 238 F C 1.254 177.103 175.800 0.081 0.000 1.113 238 F CA 2.580 60.616 58.000 0.061 0.000 1.214 238 F CB 0.367 39.404 39.000 0.062 0.000 0.978 238 F HN -0.734 7.655 8.300 0.340 0.115 0.474 239 F N -0.802 119.184 119.950 0.061 0.000 2.307 239 F HA -0.257 4.210 4.527 -0.101 0.000 0.301 239 F C 0.319 176.071 175.800 -0.079 0.000 1.076 239 F CA 1.889 59.867 58.000 -0.038 0.000 1.383 239 F CB 0.193 39.207 39.000 0.023 0.000 1.055 239 F HN -0.278 8.295 8.300 0.455 0.000 0.526 240 K N 0.000 120.481 120.400 0.136 0.000 2.780 240 K HA 0.000 4.409 4.320 0.148 0.000 0.191 240 K CA 0.000 56.325 56.287 0.064 0.000 0.838 240 K CB 0.000 32.537 32.500 0.061 0.000 1.064 240 K HN 0.000 8.173 8.250 0.171 0.180 0.543