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 2k5v_1_A DATA FIRST_RESID 172 DATA SEQUENCE MNYKISELMP NLSGTINAEV VAAYPKKEFS RKDGTKGQLK SLFLKDDTGS DATA SEQUENCE IRGTLWNELA DFEVKKGDIA EVSGYVKQGY SGLEISVDNI GIIEKSLE 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 172 M HA 0.000 4.319 4.480 -0.269 0.000 0.227 172 M C 0.000 176.000 176.300 -0.500 0.000 1.140 172 M CA 0.000 55.100 55.300 -0.333 0.000 0.988 172 M CB 0.000 32.360 32.600 -0.400 0.000 1.302 173 N N 2.813 121.330 118.700 -0.305 0.000 2.420 173 N HA 0.130 4.795 4.740 -0.124 0.000 0.262 173 N C -0.804 174.569 175.510 -0.229 0.000 1.144 173 N CA 0.084 53.016 53.050 -0.197 0.000 0.952 173 N CB 0.866 39.305 38.487 -0.079 0.000 1.081 173 N HN -0.108 8.142 8.380 -0.217 0.000 0.480 174 Y N 5.781 126.076 120.300 -0.008 0.000 2.307 174 Y HA 0.116 4.837 4.550 -0.010 -0.177 0.324 174 Y C 0.542 176.434 175.900 -0.013 0.000 1.238 174 Y CA 0.176 58.269 58.100 -0.012 0.000 1.280 174 Y CB 1.311 39.761 38.460 -0.016 0.000 1.248 174 Y HN 0.724 9.103 8.280 0.166 0.000 0.508 175 K N -1.215 119.273 120.400 0.146 0.000 2.139 175 K HA 0.351 4.709 4.320 0.063 0.000 0.243 175 K C 1.476 178.115 176.600 0.064 0.000 0.983 175 K CA -2.970 53.363 56.287 0.078 0.000 0.890 175 K CB 1.249 33.776 32.500 0.045 0.000 1.090 175 K HN 0.200 8.817 8.250 0.156 -0.274 0.445 176 I N 2.231 122.817 120.570 0.025 0.000 2.335 176 I HA -0.415 3.746 4.170 -0.016 0.000 0.251 176 I C 2.020 178.134 176.117 -0.005 0.000 1.129 176 I CA 3.788 65.085 61.300 -0.005 0.000 1.402 176 I CB -0.207 37.778 38.000 -0.027 0.000 1.069 176 I HN 0.616 8.839 8.210 0.021 0.000 0.424 177 S N -1.185 114.522 115.700 0.011 0.000 2.453 177 S HA -0.214 4.256 4.470 0.000 0.000 0.231 177 S C 0.820 175.432 174.600 0.020 0.000 1.005 177 S CA 2.121 60.328 58.200 0.011 0.000 0.949 177 S CB -0.058 63.151 63.200 0.015 0.000 0.774 177 S HN -0.515 7.789 8.310 0.018 0.017 0.510 178 E N -1.595 118.634 120.200 0.048 0.000 2.481 178 E HA -0.096 4.294 4.350 0.067 0.000 0.195 178 E C -0.211 176.404 176.600 0.026 0.000 1.047 178 E CA -0.115 56.337 56.400 0.085 0.000 0.867 178 E CB 0.323 30.146 29.700 0.204 0.000 0.858 178 E HN -0.511 7.720 8.360 0.058 0.163 0.513 179 L N 0.543 121.746 121.223 -0.034 0.000 2.360 179 L HA -0.149 4.071 4.340 -0.200 0.000 0.276 179 L C -0.910 175.899 176.870 -0.103 0.000 1.121 179 L CA 0.097 54.867 54.840 -0.116 0.000 0.845 179 L CB 0.135 42.127 42.059 -0.112 0.000 1.143 179 L HN -0.882 7.163 8.230 -0.014 0.177 0.452 180 M N 0.519 120.036 119.600 -0.138 0.000 2.662 180 M HA 0.536 4.966 4.480 -0.083 0.000 0.310 180 M C -2.549 173.658 176.300 -0.154 0.000 1.204 180 M CA -3.502 51.731 55.300 -0.111 0.000 0.891 180 M CB 0.895 33.447 32.600 -0.079 0.000 1.732 180 M HN -0.154 8.021 8.290 -0.192 0.000 0.467 181 P HA -0.102 4.214 4.420 -0.174 0.000 0.264 181 P C -0.977 176.210 177.300 -0.189 0.000 1.193 181 P CA 0.731 63.745 63.100 -0.144 0.000 0.763 181 P CB 0.036 31.692 31.700 -0.074 0.000 0.810 182 N N -4.381 114.112 118.700 -0.346 0.000 2.776 182 N HA -0.495 3.765 4.740 -0.802 -0.001 0.250 182 N C -1.689 173.609 175.510 -0.355 0.000 1.112 182 N CA 1.318 54.138 53.050 -0.384 0.000 0.733 182 N CB -1.526 36.947 38.487 -0.022 0.000 1.097 182 N HN 0.408 8.442 8.380 -0.428 0.089 0.558 183 L N 0.132 121.077 121.223 -0.463 0.000 2.280 183 L HA 0.319 4.550 4.340 -0.182 0.000 0.287 183 L C -1.806 174.877 176.870 -0.312 0.000 1.023 183 L CA -0.839 53.815 54.840 -0.310 0.000 0.819 183 L CB 2.059 43.933 42.059 -0.308 0.000 1.212 183 L HN -0.254 7.624 8.230 -0.540 0.028 0.420 184 S N 6.515 122.157 115.700 -0.097 0.000 2.399 184 S HA 0.334 4.987 4.470 0.019 -0.172 0.301 184 S C -0.414 174.132 174.600 -0.090 0.000 1.093 184 S CA -0.603 57.604 58.200 0.011 0.000 1.077 184 S CB -0.028 63.273 63.200 0.168 0.000 0.980 184 S HN 0.510 8.804 8.310 -0.028 0.000 0.494 185 G N 5.487 114.189 108.800 -0.163 0.000 2.682 185 G HA2 0.489 4.500 3.960 0.084 0.000 0.290 185 G HA3 0.489 4.007 3.960 -0.737 0.000 0.290 185 G C -2.820 172.094 174.900 0.022 0.000 1.425 185 G CA -0.164 44.836 45.100 -0.167 0.000 0.807 185 G HN 0.415 8.624 8.290 -0.135 0.000 0.482 186 T N 2.457 117.167 114.554 0.259 0.000 2.779 186 T HA 0.672 5.239 4.350 0.088 -0.164 0.280 186 T C -0.728 174.097 174.700 0.208 0.000 0.987 186 T CA -0.437 61.767 62.100 0.173 0.000 0.966 186 T CB 1.274 70.218 68.868 0.127 0.000 0.933 186 T HN 0.348 8.921 8.240 0.555 0.000 0.442 187 I N 0.742 121.376 120.570 0.105 0.000 2.957 187 I HA 0.996 5.457 4.170 0.124 -0.216 0.310 187 I C -2.314 173.831 176.117 0.047 0.000 1.063 187 I CA -3.422 57.931 61.300 0.087 0.000 1.033 187 I CB 3.818 41.851 38.000 0.055 0.000 1.230 187 I HN 0.862 8.997 8.210 0.063 0.112 0.447 188 N N 1.403 120.126 118.700 0.038 0.000 2.442 188 N HA 0.557 5.459 4.740 0.025 -0.147 0.274 188 N C -1.164 174.359 175.510 0.022 0.000 1.002 188 N CA -0.430 52.636 53.050 0.026 0.000 0.910 188 N CB 2.422 40.923 38.487 0.023 0.000 1.244 188 N HN -0.225 8.181 8.380 0.044 0.000 0.492 189 A N 2.906 125.737 122.820 0.020 0.000 2.588 189 A HA 0.415 4.747 4.320 0.020 0.000 0.290 189 A C -2.755 174.846 177.584 0.028 0.000 1.136 189 A CA -1.089 50.958 52.037 0.018 0.000 0.681 189 A CB 3.356 22.357 19.000 0.002 0.000 1.282 189 A HN 0.399 8.562 8.150 0.022 0.000 0.421 190 E N -1.729 118.492 120.200 0.035 0.000 2.231 190 E HA 0.369 4.871 4.350 0.041 -0.127 0.277 190 E C -0.319 176.318 176.600 0.062 0.000 0.999 190 E CA -1.724 54.703 56.400 0.046 0.000 0.827 190 E CB 2.212 31.940 29.700 0.048 0.000 1.101 190 E HN 0.043 8.423 8.360 0.035 0.000 0.393 191 V N 5.218 125.168 119.914 0.060 0.000 2.381 191 V HA -0.182 4.126 4.120 0.086 -0.136 0.257 191 V C 0.414 176.556 176.094 0.080 0.000 1.057 191 V CA 1.197 63.540 62.300 0.072 0.000 1.013 191 V CB -1.416 30.438 31.823 0.052 0.000 1.069 191 V HN 0.089 8.309 8.190 0.050 0.000 0.484 192 V N 8.807 128.813 119.914 0.154 0.000 2.788 192 V HA -0.136 4.030 4.120 0.076 0.000 0.251 192 V C -0.484 175.631 176.094 0.035 0.000 1.068 192 V CA 1.750 64.130 62.300 0.134 0.000 1.090 192 V CB 0.015 32.007 31.823 0.282 0.000 0.710 192 V HN 0.556 8.781 8.190 0.220 0.096 0.467 193 A N -1.342 121.508 122.820 0.049 0.000 2.517 193 A HA 0.270 4.461 4.320 -0.216 0.000 0.297 193 A C -2.798 174.664 177.584 -0.204 0.000 1.050 193 A CA -0.319 51.628 52.037 -0.151 0.000 0.694 193 A CB 2.935 21.836 19.000 -0.166 0.000 1.277 193 A HN -0.759 7.482 8.150 0.151 0.000 0.400 194 A N 3.841 126.438 122.820 -0.371 0.000 2.310 194 A HA 0.376 4.632 4.320 -0.106 0.000 0.304 194 A C -1.465 175.900 177.584 -0.365 0.000 1.231 194 A CA -0.564 51.327 52.037 -0.243 0.000 0.799 194 A CB 1.388 20.319 19.000 -0.114 0.000 1.162 194 A HN 0.108 8.001 8.150 -0.427 0.000 0.486 195 Y N 4.800 125.116 120.300 0.027 0.000 2.420 195 Y HA 0.274 4.833 4.550 0.015 0.000 0.334 195 Y C -2.024 173.883 175.900 0.012 0.000 1.094 195 Y CA -2.570 55.541 58.100 0.018 0.000 1.126 195 Y CB 0.717 39.189 38.460 0.020 0.000 1.217 195 Y HN 0.115 8.452 8.280 0.096 0.000 0.462 196 P HA 0.033 4.493 4.420 0.067 0.000 0.269 196 P C -0.977 176.375 177.300 0.086 0.000 1.217 196 P CA -0.272 62.886 63.100 0.096 0.000 0.783 196 P CB 0.570 32.319 31.700 0.082 0.000 0.898 197 K N -0.720 119.717 120.400 0.062 0.000 2.149 197 K HA 0.038 4.492 4.320 0.049 -0.104 0.245 197 K C -0.476 176.162 176.600 0.064 0.000 1.024 197 K CA -0.130 56.191 56.287 0.056 0.000 0.899 197 K CB 1.300 33.830 32.500 0.051 0.000 1.038 197 K HN 0.076 8.358 8.250 0.054 0.000 0.496 198 K N -1.751 118.698 120.400 0.081 0.000 2.469 198 K HA 0.262 4.640 4.320 0.096 0.000 0.254 198 K C -1.982 174.716 176.600 0.164 0.000 0.939 198 K CA -0.776 55.582 56.287 0.119 0.000 0.812 198 K CB 4.428 37.005 32.500 0.129 0.000 1.301 198 K HN 0.470 8.680 8.250 0.079 0.087 0.433 199 E N 2.314 122.612 120.200 0.162 0.000 2.255 199 E HA 0.390 4.769 4.350 0.050 0.000 0.256 199 E C -0.799 175.902 176.600 0.168 0.000 0.887 199 E CA -0.619 55.844 56.400 0.105 0.000 0.782 199 E CB 1.286 31.010 29.700 0.041 0.000 1.214 199 E HN 0.247 8.696 8.360 0.148 0.000 0.417 200 F N 3.246 123.235 119.950 0.064 0.000 2.740 200 F HA 0.545 5.099 4.527 0.044 0.000 0.357 200 F C -1.633 174.196 175.800 0.048 0.000 1.141 200 F CA -2.587 55.447 58.000 0.057 0.000 1.044 200 F CB 2.082 41.125 39.000 0.072 0.000 1.430 200 F HN 0.797 8.930 8.300 -0.277 0.000 0.518 201 S N 0.291 116.120 115.700 0.215 0.000 2.449 201 S HA 0.222 4.638 4.470 -0.090 0.000 0.310 201 S C -0.324 174.415 174.600 0.231 0.000 1.096 201 S CA -0.569 57.679 58.200 0.079 0.000 1.095 201 S CB 1.345 64.588 63.200 0.072 0.000 1.007 201 S HN -0.059 8.480 8.310 0.382 0.000 0.474 202 R N 3.842 124.392 120.500 0.084 0.000 2.734 202 R HA -0.083 4.463 4.340 0.344 0.000 0.266 202 R C 1.648 178.004 176.300 0.092 0.000 1.044 202 R CA 0.336 56.525 56.100 0.149 0.000 1.128 202 R CB 0.509 30.820 30.300 0.019 0.000 1.010 202 R HN 0.493 8.721 8.270 -0.069 0.000 0.461 203 K N 1.594 122.040 120.400 0.076 0.000 2.218 203 K HA -0.294 4.054 4.320 0.046 0.000 0.205 203 K C 0.128 176.737 176.600 0.015 0.000 1.046 203 K CA 2.475 58.784 56.287 0.037 0.000 0.933 203 K CB -0.502 32.008 32.500 0.017 0.000 0.728 203 K HN 0.500 8.803 8.250 0.088 0.000 0.454 204 D N -3.355 117.046 120.400 0.002 0.000 2.363 204 D HA -0.031 4.602 4.640 -0.011 0.000 0.226 204 D C 0.494 176.788 176.300 -0.009 0.000 1.020 204 D CA 0.222 54.216 54.000 -0.011 0.000 0.892 204 D CB -0.305 40.478 40.800 -0.027 0.000 0.900 204 D HN -0.313 8.023 8.370 0.003 0.036 0.531 205 G N -0.847 107.952 108.800 -0.001 0.000 2.349 205 G HA2 -0.222 3.741 3.960 0.005 0.000 0.213 205 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.213 205 G C -1.201 173.689 174.900 -0.016 0.000 1.044 205 G CA -0.101 44.997 45.100 -0.004 0.000 0.633 205 G HN 0.154 8.255 8.290 0.010 0.195 0.506 206 T N -1.005 113.531 114.554 -0.030 0.000 2.926 206 T HA 0.089 4.413 4.350 -0.042 0.000 0.307 206 T C -0.605 174.046 174.700 -0.081 0.000 1.059 206 T CA -0.880 61.190 62.100 -0.050 0.000 1.122 206 T CB 0.652 69.487 68.868 -0.055 0.000 0.972 206 T HN -0.354 7.794 8.240 -0.029 0.075 0.545 207 K N 2.737 123.079 120.400 -0.097 0.000 2.295 207 K HA -0.097 4.212 4.320 -0.170 -0.091 0.270 207 K C -0.170 176.276 176.600 -0.257 0.000 1.011 207 K CA -0.165 56.026 56.287 -0.159 0.000 0.953 207 K CB 0.597 33.030 32.500 -0.112 0.000 0.956 207 K HN 0.042 8.248 8.250 -0.073 0.000 0.477 208 G N 1.682 110.173 108.800 -0.515 0.000 2.701 208 G HA2 0.369 4.139 3.960 -0.315 0.000 0.300 208 G HA3 0.369 3.845 3.960 -0.805 0.000 0.300 208 G C -2.637 171.779 174.900 -0.806 0.000 1.410 208 G CA -0.386 44.325 45.100 -0.649 0.000 1.014 208 G HN 0.547 8.369 8.290 -0.607 0.104 0.509 209 Q N 1.702 121.361 119.800 -0.235 0.000 2.204 209 Q HA 0.778 5.221 4.340 -0.040 -0.127 0.254 209 Q C -1.183 174.973 176.000 0.260 0.000 0.981 209 Q CA -0.967 54.831 55.803 -0.008 0.000 0.897 209 Q CB 3.956 32.708 28.738 0.023 0.000 1.273 209 Q HN 0.243 8.508 8.270 -0.100 -0.055 0.464 210 L N 0.916 122.275 121.223 0.227 0.000 2.505 210 L HA 0.805 5.278 4.340 -0.148 -0.222 0.266 210 L C -2.488 174.351 176.870 -0.052 0.000 0.954 210 L CA -0.659 54.210 54.840 0.047 0.000 0.852 210 L CB 4.174 46.327 42.059 0.156 0.000 1.282 210 L HN 0.909 9.144 8.230 0.181 0.104 0.403 211 K N 6.289 126.594 120.400 -0.158 0.000 2.378 211 K HA 0.448 4.759 4.320 -0.015 0.000 0.252 211 K C -1.617 174.926 176.600 -0.096 0.000 0.931 211 K CA -1.579 54.667 56.287 -0.069 0.000 0.794 211 K CB 3.663 36.157 32.500 -0.010 0.000 1.181 211 K HN 0.804 8.879 8.250 -0.292 0.000 0.425 212 S N 6.473 122.180 115.700 0.012 0.000 2.457 212 S HA 0.344 4.790 4.470 -0.041 0.000 0.289 212 S C -1.435 173.308 174.600 0.239 0.000 1.163 212 S CA 0.373 58.612 58.200 0.066 0.000 1.078 212 S CB 0.722 63.944 63.200 0.035 0.000 0.987 212 S HN 0.392 8.742 8.310 0.067 0.000 0.482 213 L N 2.462 123.797 121.223 0.187 0.000 2.359 213 L HA 0.775 5.408 4.340 0.249 -0.143 0.256 213 L C -1.490 175.542 176.870 0.269 0.000 1.026 213 L CA -1.318 53.648 54.840 0.209 0.000 0.828 213 L CB 4.748 46.862 42.059 0.093 0.000 1.406 213 L HN 0.232 8.520 8.230 0.098 0.000 0.413 214 F N 1.669 121.677 119.950 0.097 0.000 2.557 214 F HA 0.495 5.180 4.527 0.084 -0.108 0.316 214 F C -2.401 173.426 175.800 0.045 0.000 1.141 214 F CA -1.055 56.995 58.000 0.083 0.000 0.922 214 F CB 4.091 43.157 39.000 0.110 0.000 1.194 214 F HN 0.020 8.482 8.300 0.269 0.000 0.443 215 L N 5.554 126.623 121.223 -0.258 0.000 2.354 215 L HA 1.003 5.602 4.340 0.045 -0.232 0.269 215 L C -1.725 175.068 176.870 -0.128 0.000 1.005 215 L CA -1.710 53.070 54.840 -0.099 0.000 0.819 215 L CB 4.030 46.028 42.059 -0.101 0.000 1.311 215 L HN 0.964 8.788 8.230 -0.677 0.000 0.423 216 K N -1.182 119.234 120.400 0.026 0.000 2.477 216 K HA 0.568 4.888 4.320 0.001 0.000 0.255 216 K C -2.241 174.379 176.600 0.033 0.000 0.952 216 K CA -1.615 54.702 56.287 0.051 0.000 0.826 216 K CB 4.033 36.624 32.500 0.153 0.000 1.331 216 K HN 0.554 8.836 8.250 0.054 0.000 0.437 217 D N 0.400 120.816 120.400 0.027 0.000 2.596 217 D HA 0.274 4.931 4.640 0.027 0.000 0.262 217 D C 0.178 176.494 176.300 0.026 0.000 1.210 217 D CA -1.383 52.631 54.000 0.024 0.000 0.873 217 D CB 3.491 44.300 40.800 0.014 0.000 1.408 217 D HN 0.368 8.655 8.370 0.027 0.099 0.441 218 D N 0.638 121.052 120.400 0.023 0.000 2.182 218 D HA -0.216 4.438 4.640 0.024 0.000 0.201 218 D C 1.172 177.483 176.300 0.020 0.000 0.986 218 D CA 3.156 57.169 54.000 0.021 0.000 0.847 218 D CB -0.028 40.782 40.800 0.017 0.000 0.942 218 D HN 0.528 8.910 8.370 0.021 0.000 0.467 219 T N -6.077 108.488 114.554 0.018 0.000 3.088 219 T HA -0.058 4.301 4.350 0.015 0.000 0.259 219 T C 0.168 174.877 174.700 0.014 0.000 1.122 219 T CA 0.254 62.363 62.100 0.016 0.000 1.095 219 T CB 1.224 70.101 68.868 0.016 0.000 0.930 219 T HN -0.281 8.292 8.240 0.017 -0.323 0.508 220 G N -0.081 108.728 108.800 0.015 0.000 2.356 220 G HA2 -0.084 3.891 3.960 0.025 0.000 0.300 220 G HA3 -0.084 3.879 3.960 0.005 0.000 0.300 220 G C -3.043 171.859 174.900 0.003 0.000 1.331 220 G CA -0.526 44.582 45.100 0.013 0.000 0.905 220 G HN -0.635 7.482 8.290 0.018 0.183 0.587 221 S N -1.814 113.882 115.700 -0.007 0.000 2.600 221 S HA 0.586 5.079 4.470 -0.093 -0.079 0.300 221 S C -1.645 172.831 174.600 -0.207 0.000 1.087 221 S CA -1.352 56.801 58.200 -0.078 0.000 0.965 221 S CB 3.271 66.514 63.200 0.072 0.000 1.089 221 S HN 0.136 8.451 8.310 0.009 0.000 0.496 222 I N 0.344 120.654 120.570 -0.434 0.000 3.006 222 I HA 0.299 4.304 4.170 -0.276 0.000 0.306 222 I C -2.476 173.275 176.117 -0.610 0.000 1.250 222 I CA -1.656 59.413 61.300 -0.385 0.000 0.996 222 I CB 4.906 42.784 38.000 -0.203 0.000 1.261 222 I HN 0.795 8.675 8.210 -0.550 0.000 0.442 223 R N 5.102 125.409 120.500 -0.322 0.000 2.229 223 R HA 0.356 4.523 4.340 -0.288 0.000 0.328 223 R C -0.247 176.007 176.300 -0.077 0.000 1.009 223 R CA -1.662 54.339 56.100 -0.165 0.000 0.864 223 R CB -0.073 30.279 30.300 0.086 0.000 1.085 223 R HN 0.680 8.841 8.270 -0.181 0.000 0.453 224 G N 1.980 110.745 108.800 -0.059 0.000 2.412 224 G HA2 0.635 4.553 3.960 -0.069 0.000 0.318 224 G HA3 0.635 4.567 3.960 -0.046 0.000 0.318 224 G C -1.590 173.255 174.900 -0.090 0.000 1.146 224 G CA -1.021 44.044 45.100 -0.059 0.000 0.882 224 G HN 0.379 8.540 8.290 -0.028 0.111 0.501 225 T N 3.941 118.399 114.554 -0.160 0.000 3.031 225 T HA 0.509 4.818 4.350 -0.346 -0.166 0.305 225 T C -1.508 172.926 174.700 -0.443 0.000 0.985 225 T CA -0.081 61.805 62.100 -0.356 0.000 1.008 225 T CB 2.032 70.621 68.868 -0.464 0.000 1.005 225 T HN -0.316 7.854 8.240 -0.118 0.000 0.444 226 L N 5.040 126.009 121.223 -0.425 0.000 2.307 226 L HA 0.234 4.452 4.340 -0.204 0.000 0.282 226 L C -1.473 175.146 176.870 -0.419 0.000 1.051 226 L CA -0.759 53.901 54.840 -0.300 0.000 0.804 226 L CB 1.585 43.581 42.059 -0.104 0.000 1.197 226 L HN 0.450 8.465 8.230 -0.359 0.000 0.431 227 W N 0.740 122.059 121.300 0.031 0.000 2.639 227 W HA 0.624 5.536 4.660 0.073 -0.209 0.347 227 W C 0.298 176.822 176.519 0.008 0.000 1.067 227 W CA -1.107 56.261 57.345 0.039 0.000 1.218 227 W CB 2.871 32.352 29.460 0.036 0.000 1.393 227 W HN 0.272 8.514 8.180 0.104 0.000 0.557 228 N N 0.678 119.533 118.700 0.258 0.000 1.170 228 N HA -0.547 4.290 4.740 0.039 -0.074 0.121 228 N C 0.995 176.550 175.510 0.076 0.000 0.786 228 N CA 2.321 55.432 53.050 0.101 0.000 0.876 228 N CB -0.393 38.139 38.487 0.075 0.000 1.094 228 N HN 0.227 8.763 8.380 0.333 0.044 0.586 229 E N 0.465 120.701 120.200 0.059 0.000 2.209 229 E HA -0.322 4.059 4.350 0.051 0.000 0.196 229 E C 2.278 178.928 176.600 0.084 0.000 0.993 229 E CA 2.623 59.059 56.400 0.059 0.000 0.819 229 E CB -0.367 29.362 29.700 0.048 0.000 0.745 229 E HN 0.296 8.687 8.360 0.050 0.000 0.477 230 L N -0.208 121.064 121.223 0.081 0.000 2.191 230 L HA -0.309 4.080 4.340 0.082 0.000 0.212 230 L C 2.223 179.157 176.870 0.107 0.000 1.103 230 L CA 2.016 56.900 54.840 0.074 0.000 0.769 230 L CB -0.678 41.397 42.059 0.027 0.000 0.908 230 L HN -0.374 7.871 8.230 0.083 0.034 0.438 231 A N -2.551 120.316 122.820 0.080 0.000 2.172 231 A HA -0.312 4.037 4.320 0.048 0.000 0.216 231 A C 0.226 177.860 177.584 0.084 0.000 1.154 231 A CA 2.306 54.382 52.037 0.064 0.000 0.701 231 A CB -0.764 18.264 19.000 0.047 0.000 0.789 231 A HN -0.042 8.013 8.150 0.079 0.143 0.465 232 D N -3.525 116.935 120.400 0.101 0.000 2.354 232 D HA -0.080 4.595 4.640 0.057 0.000 0.209 232 D C -0.115 176.248 176.300 0.105 0.000 1.015 232 D CA 0.019 54.069 54.000 0.083 0.000 0.867 232 D CB 0.870 41.710 40.800 0.066 0.000 0.933 232 D HN -0.605 7.652 8.370 0.107 0.177 0.520 233 F N 1.803 121.756 119.950 0.006 0.000 2.578 233 F HA -0.159 4.372 4.527 0.006 0.000 0.376 233 F C -1.275 174.526 175.800 0.002 0.000 1.085 233 F CA 0.379 58.382 58.000 0.005 0.000 1.260 233 F CB 1.486 40.490 39.000 0.007 0.000 1.095 233 F HN -0.709 7.577 8.300 0.279 0.181 0.573 234 E N 7.735 127.525 120.200 -0.682 0.000 2.265 234 E HA -0.138 4.072 4.350 -0.232 0.000 0.272 234 E C -1.992 174.336 176.600 -0.454 0.000 1.067 234 E CA 0.557 56.672 56.400 -0.474 0.000 0.900 234 E CB 0.424 29.875 29.700 -0.415 0.000 1.017 234 E HN 0.271 8.086 8.360 -0.908 0.000 0.431 235 V N 4.964 124.803 119.914 -0.126 0.000 2.524 235 V HA 0.169 4.287 4.120 -0.005 0.000 0.297 235 V C -1.892 174.192 176.094 -0.016 0.000 1.035 235 V CA -1.320 60.983 62.300 0.003 0.000 0.867 235 V CB 1.865 33.779 31.823 0.152 0.000 1.004 235 V HN 0.112 8.250 8.190 -0.087 0.000 0.426 236 K N 7.299 127.686 120.400 -0.021 0.000 2.156 236 K HA 0.197 4.491 4.320 -0.043 0.000 0.250 236 K C -1.473 175.116 176.600 -0.019 0.000 0.955 236 K CA -1.882 54.386 56.287 -0.031 0.000 0.855 236 K CB 1.814 34.291 32.500 -0.038 0.000 1.101 236 K HN 0.125 8.368 8.250 -0.012 0.000 0.434 237 K N 3.391 123.769 120.400 -0.036 0.000 2.378 237 K HA -0.412 4.037 4.320 -0.019 -0.141 0.288 237 K C 0.915 177.507 176.600 -0.014 0.000 1.057 237 K CA 1.240 57.508 56.287 -0.031 0.000 0.971 237 K CB -0.619 31.845 32.500 -0.060 0.000 0.975 237 K HN 0.432 8.652 8.250 -0.050 0.000 0.475 238 G N 7.015 115.817 108.800 0.004 0.000 2.218 238 G HA2 -0.344 3.624 3.960 0.015 0.000 0.216 238 G HA3 -0.344 3.616 3.960 0.001 0.000 0.216 238 G C -0.586 174.323 174.900 0.014 0.000 0.994 238 G CA -0.500 44.605 45.100 0.009 0.000 0.637 238 G HN 0.760 8.953 8.290 0.014 0.105 0.505 239 D N 1.831 122.240 120.400 0.016 0.000 2.341 239 D HA 0.146 4.943 4.640 0.017 -0.146 0.245 239 D C -0.194 176.127 176.300 0.035 0.000 1.106 239 D CA 0.765 54.778 54.000 0.023 0.000 0.905 239 D CB 0.748 41.562 40.800 0.022 0.000 1.202 239 D HN -0.695 7.615 8.370 0.013 0.068 0.426 240 I N 1.745 122.336 120.570 0.035 0.000 2.337 240 I HA 0.003 4.195 4.170 0.037 0.000 0.291 240 I C -1.134 175.013 176.117 0.050 0.000 1.046 240 I CA -1.520 59.803 61.300 0.038 0.000 1.324 240 I CB -1.822 36.196 38.000 0.030 0.000 1.409 240 I HN -0.007 8.540 8.210 0.030 -0.319 0.494 241 A N 7.424 130.276 122.820 0.052 0.000 2.401 241 A HA 0.630 5.103 4.320 0.074 -0.109 0.310 241 A C -2.646 174.961 177.584 0.038 0.000 1.075 241 A CA -1.955 50.119 52.037 0.062 0.000 0.746 241 A CB 4.102 23.153 19.000 0.085 0.000 1.277 241 A HN 0.449 8.626 8.150 0.045 0.000 0.425 242 E N 3.245 123.463 120.200 0.030 0.000 2.081 242 E HA 0.625 5.136 4.350 0.021 -0.149 0.276 242 E C -1.127 175.471 176.600 -0.003 0.000 0.950 242 E CA -1.894 54.517 56.400 0.017 0.000 0.776 242 E CB 1.938 31.649 29.700 0.018 0.000 1.094 242 E HN 0.170 8.552 8.360 0.038 0.000 0.402 243 V N 8.493 128.407 119.914 -0.001 0.000 2.347 243 V HA 0.256 4.462 4.120 -0.046 -0.113 0.280 243 V C -1.531 174.561 176.094 -0.003 0.000 1.021 243 V CA -1.135 61.154 62.300 -0.019 0.000 0.847 243 V CB 1.524 33.334 31.823 -0.021 0.000 0.990 243 V HN 0.776 8.972 8.190 0.010 0.000 0.444 244 S N 7.694 123.389 115.700 -0.008 0.000 2.438 244 S HA 0.566 5.224 4.470 0.031 -0.170 0.293 244 S C -0.814 173.796 174.600 0.017 0.000 1.141 244 S CA -1.157 57.052 58.200 0.015 0.000 1.080 244 S CB 1.076 64.288 63.200 0.019 0.000 0.978 244 S HN 0.797 9.088 8.310 -0.031 0.000 0.479 245 G N 6.113 114.926 108.800 0.023 0.000 2.660 245 G HA2 0.435 4.574 3.960 0.087 0.000 0.290 245 G HA3 0.435 4.423 3.960 0.047 0.000 0.290 245 G C -3.666 171.278 174.900 0.074 0.000 1.432 245 G CA 0.065 45.200 45.100 0.058 0.000 0.807 245 G HN 0.810 9.104 8.290 0.006 0.000 0.485 246 Y N 2.780 123.080 120.300 -0.000 0.000 2.535 246 Y HA 0.292 4.962 4.550 -0.044 -0.146 0.349 246 Y C -1.229 174.665 175.900 -0.009 0.000 0.992 246 Y CA -1.046 57.045 58.100 -0.014 0.000 1.248 246 Y CB 0.576 39.039 38.460 0.004 0.000 1.124 246 Y HN 0.463 8.800 8.280 0.254 0.096 0.520 247 V N 9.917 129.599 119.914 -0.387 0.000 2.546 247 V HA 0.384 4.598 4.120 -0.166 -0.194 0.284 247 V C -1.100 174.708 176.094 -0.477 0.000 1.050 247 V CA 0.029 62.138 62.300 -0.318 0.000 0.981 247 V CB 0.614 32.293 31.823 -0.240 0.000 0.990 247 V HN 0.851 8.722 8.190 -0.384 0.089 0.474 248 K N 3.834 124.089 120.400 -0.241 0.000 2.507 248 K HA 0.444 4.717 4.320 -0.224 -0.087 0.284 248 K C -2.400 174.173 176.600 -0.046 0.000 1.038 248 K CA -1.852 54.335 56.287 -0.167 0.000 0.903 248 K CB 2.917 35.375 32.500 -0.069 0.000 1.531 248 K HN 0.717 8.893 8.250 -0.123 0.000 0.430 249 Q N 1.304 121.094 119.800 -0.015 0.000 2.290 249 Q HA 0.114 4.636 4.340 0.010 -0.176 0.259 249 Q C -0.497 175.530 176.000 0.046 0.000 0.941 249 Q CA -0.432 55.377 55.803 0.011 0.000 0.912 249 Q CB 1.106 29.843 28.738 -0.001 0.000 1.244 249 Q HN 0.243 8.501 8.270 -0.021 0.000 0.441 250 G N 5.728 114.566 108.800 0.062 0.000 3.815 250 G HA2 -0.116 3.876 3.960 0.053 0.000 0.112 250 G HA3 -0.116 3.907 3.960 0.105 0.000 0.112 250 G C -2.228 172.734 174.900 0.103 0.000 2.124 250 G CA 0.869 46.018 45.100 0.082 0.000 0.991 250 G HN 0.466 8.666 8.290 0.054 0.123 0.287 251 Y N 5.512 125.831 120.300 0.032 0.000 2.436 251 Y HA -0.173 4.392 4.550 0.024 0.000 0.336 251 Y C -0.474 175.437 175.900 0.018 0.000 1.049 251 Y CA 0.820 58.937 58.100 0.029 0.000 1.294 251 Y CB -0.062 38.427 38.460 0.048 0.000 1.179 251 Y HN -0.344 8.612 8.280 0.268 -0.515 0.520 252 S N 4.878 120.346 115.700 -0.385 0.000 3.521 252 S HA -0.312 3.998 4.470 -0.268 0.000 0.328 252 S C 0.289 174.852 174.600 -0.061 0.000 1.165 252 S CA 0.754 58.811 58.200 -0.237 0.000 0.941 252 S CB -0.481 62.616 63.200 -0.170 0.000 0.951 252 S HN 0.574 8.549 8.310 -0.559 0.000 0.539 253 G N -0.537 108.240 108.800 -0.038 0.000 4.365 253 G HA2 -0.423 3.530 3.960 -0.012 0.000 0.214 253 G HA3 -0.423 3.530 3.960 -0.011 0.000 0.214 253 G C -2.084 172.825 174.900 0.014 0.000 1.450 253 G CA 0.609 45.703 45.100 -0.009 0.000 0.937 253 G HN -0.284 7.947 8.290 -0.055 0.026 0.625 254 L N 2.759 123.996 121.223 0.024 0.000 2.404 254 L HA 0.596 5.143 4.340 0.020 -0.195 0.272 254 L C -2.252 174.650 176.870 0.054 0.000 0.980 254 L CA -1.355 53.497 54.840 0.020 0.000 0.836 254 L CB 2.753 44.803 42.059 -0.016 0.000 1.238 254 L HN -0.641 7.546 8.230 0.023 0.057 0.408 255 E N 2.452 122.702 120.200 0.085 0.000 2.191 255 E HA 0.430 4.843 4.350 0.105 0.000 0.274 255 E C -2.115 174.510 176.600 0.041 0.000 0.948 255 E CA -2.677 53.786 56.400 0.105 0.000 0.802 255 E CB 3.184 32.992 29.700 0.180 0.000 1.137 255 E HN 0.079 8.485 8.360 0.077 0.000 0.397 256 I N 4.203 124.784 120.570 0.018 0.000 2.337 256 I HA 0.191 4.495 4.170 -0.001 -0.135 0.285 256 I C -2.282 173.877 176.117 0.070 0.000 1.041 256 I CA -1.754 59.552 61.300 0.011 0.000 1.199 256 I CB 1.243 39.222 38.000 -0.035 0.000 1.370 256 I HN -0.229 7.986 8.210 0.007 0.000 0.470 257 S N 9.132 124.946 115.700 0.190 0.000 2.498 257 S HA 0.051 4.723 4.470 0.336 0.000 0.314 257 S C 0.196 174.947 174.600 0.253 0.000 1.141 257 S CA -0.356 58.048 58.200 0.340 0.000 1.087 257 S CB -0.344 63.148 63.200 0.487 0.000 1.178 257 S HN 0.372 8.722 8.310 0.201 0.080 0.533 258 V N 9.647 129.649 119.914 0.147 0.000 2.599 258 V HA -0.433 3.818 4.120 0.060 -0.095 0.300 258 V C -1.241 174.925 176.094 0.119 0.000 1.034 258 V CA 2.332 64.680 62.300 0.080 0.000 1.115 258 V CB -0.052 31.767 31.823 -0.007 0.000 0.934 258 V HN 0.120 8.351 8.190 0.070 0.000 0.485 259 D N 7.430 127.874 120.400 0.074 0.000 2.338 259 D HA 0.063 4.749 4.640 0.078 0.000 0.224 259 D C -0.523 175.780 176.300 0.004 0.000 0.967 259 D CA 1.206 55.239 54.000 0.055 0.000 0.896 259 D CB 2.369 43.201 40.800 0.052 0.000 1.028 259 D HN 0.662 8.946 8.370 0.057 0.120 0.493 260 N N -1.249 117.436 118.700 -0.025 0.000 2.260 260 N HA 0.269 4.949 4.740 -0.099 0.000 0.293 260 N C -2.303 173.125 175.510 -0.136 0.000 1.058 260 N CA -0.301 52.702 53.050 -0.079 0.000 0.824 260 N CB 3.380 41.837 38.487 -0.050 0.000 1.551 260 N HN 0.211 8.471 8.380 -0.010 0.114 0.475 261 I N 1.950 122.354 120.570 -0.277 0.000 2.619 261 I HA 0.348 4.526 4.170 -0.212 -0.136 0.292 261 I C -1.726 174.054 176.117 -0.562 0.000 1.100 261 I CA -1.808 59.263 61.300 -0.382 0.000 1.043 261 I CB 3.421 41.148 38.000 -0.455 0.000 1.239 261 I HN 0.359 8.373 8.210 -0.326 0.000 0.420 262 G N 7.655 116.310 108.800 -0.241 0.000 2.746 262 G HA2 0.395 4.386 3.960 0.053 0.000 0.297 262 G HA3 0.395 4.354 3.960 -0.000 0.000 0.297 262 G C -2.249 172.742 174.900 0.153 0.000 1.426 262 G CA -0.627 44.465 45.100 -0.013 0.000 0.989 262 G HN -0.229 7.981 8.290 -0.133 0.000 0.520 263 I N 4.219 124.970 120.570 0.301 0.000 2.337 263 I HA 0.067 4.427 4.170 0.154 -0.097 0.291 263 I C 1.029 177.210 176.117 0.106 0.000 1.046 263 I CA -2.146 59.264 61.300 0.183 0.000 1.324 263 I CB -1.301 36.791 38.000 0.153 0.000 1.409 263 I HN 0.477 8.981 8.210 0.490 0.000 0.494 264 I N 9.404 130.018 120.570 0.072 0.000 2.264 264 I HA -0.483 3.716 4.170 0.049 0.000 0.248 264 I C 1.082 177.223 176.117 0.040 0.000 1.111 264 I CA 3.340 64.670 61.300 0.049 0.000 1.382 264 I CB -0.181 37.841 38.000 0.037 0.000 1.060 264 I HN 0.589 8.841 8.210 0.071 0.000 0.418 265 E N -1.900 118.323 120.200 0.038 0.000 2.511 265 E HA -0.110 4.254 4.350 0.022 0.000 0.196 265 E C -0.009 176.605 176.600 0.022 0.000 1.066 265 E CA 0.306 56.722 56.400 0.025 0.000 0.871 265 E CB 0.089 29.801 29.700 0.020 0.000 0.863 265 E HN -0.139 8.224 8.360 0.043 0.024 0.520 266 K N -0.027 120.392 120.400 0.032 0.000 2.276 266 K HA -0.038 4.290 4.320 0.013 0.000 0.259 266 K C -0.031 176.582 176.600 0.021 0.000 1.001 266 K CA 0.471 56.773 56.287 0.025 0.000 0.927 266 K CB 0.535 33.060 32.500 0.042 0.000 0.969 266 K HN -0.565 7.626 8.250 0.045 0.086 0.490 267 S N -0.127 115.581 115.700 0.014 0.000 2.672 267 S HA 0.627 5.106 4.470 0.016 0.000 0.271 267 S C -1.676 172.929 174.600 0.008 0.000 1.171 267 S CA -0.783 57.424 58.200 0.012 0.000 0.817 267 S CB 1.439 64.644 63.200 0.008 0.000 1.150 267 S HN -0.000 8.315 8.310 0.008 0.000 0.478 268 L N -2.673 118.554 121.223 0.007 0.000 2.669 268 L HA 0.696 5.037 4.340 0.002 0.000 0.255 268 L C -1.142 175.731 176.870 0.004 0.000 1.123 268 L CA -0.893 53.950 54.840 0.005 0.000 0.941 268 L CB 0.252 42.316 42.059 0.008 0.000 1.552 268 L HN 0.753 8.988 8.230 0.008 0.000 0.394 269 E N 0.000 120.202 120.200 0.003 0.000 2.725 269 E HA 0.000 4.351 4.350 0.002 0.000 0.291 269 E CA 0.000 56.401 56.400 0.002 0.000 0.976 269 E CB 0.000 29.701 29.700 0.001 0.000 0.812 269 E HN 0.000 8.362 8.360 0.003 0.000 0.440