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 1yqa_1_A DATA FIRST_RESID 171 DATA SEQUENCE KASSPSSLTY KEMILKSMPQ LNDGKGSSRI VLKKYVKDTY PIVGSASNFD DATA SEQUENCE YLFNSAIKKC VENGELVQPK GPSGIIKLNK KKVKLST 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 171 K HA 0.000 4.335 4.320 0.025 0.000 0.191 171 K C 0.000 176.625 176.600 0.041 0.000 0.988 171 K CA 0.000 56.311 56.287 0.039 0.000 0.838 171 K CB 0.000 32.523 32.500 0.038 0.000 1.064 172 A N 2.604 125.451 122.820 0.045 0.000 2.492 172 A HA 0.144 4.475 4.320 0.019 0.000 0.254 172 A C -0.177 177.426 177.584 0.031 0.000 1.091 172 A CA 0.316 52.374 52.037 0.034 0.000 0.768 172 A CB 0.275 19.297 19.000 0.037 0.000 1.028 172 A HN 0.005 8.405 8.150 0.047 -0.222 0.498 173 S N 3.495 119.191 115.700 -0.008 0.000 2.572 173 S HA -0.092 4.340 4.470 -0.064 0.000 0.279 173 S C -0.369 174.174 174.600 -0.095 0.000 1.341 173 S CA -0.451 57.714 58.200 -0.059 0.000 1.043 173 S CB 0.858 64.014 63.200 -0.073 0.000 0.887 173 S HN 0.088 8.393 8.310 -0.009 0.000 0.516 174 S N 3.821 119.393 115.700 -0.213 0.000 2.513 174 S HA 0.119 4.504 4.470 -0.142 0.000 0.276 174 S C -0.795 173.587 174.600 -0.365 0.000 1.254 174 S CA -1.427 56.573 58.200 -0.334 0.000 1.053 174 S CB 0.042 62.796 63.200 -0.743 0.000 0.958 174 S HN 0.171 8.325 8.310 -0.260 0.000 0.491 175 P HA 0.058 4.419 4.420 -0.098 0.000 0.342 175 P C -1.304 175.959 177.300 -0.063 0.000 1.397 175 P CA -0.408 62.641 63.100 -0.084 0.000 0.838 175 P CB 0.493 32.206 31.700 0.022 0.000 2.030 176 S N -1.996 113.742 115.700 0.063 0.000 2.570 176 S HA 0.222 4.826 4.470 0.223 0.000 0.270 176 S C -0.632 174.037 174.600 0.115 0.000 1.149 176 S CA -0.496 57.771 58.200 0.112 0.000 0.837 176 S CB 2.644 65.861 63.200 0.028 0.000 1.124 176 S HN -0.167 8.177 8.310 0.055 0.000 0.465 177 S N -0.863 114.905 115.700 0.113 0.000 3.698 177 S HA -0.239 4.281 4.470 0.083 0.000 0.338 177 S C -0.757 173.894 174.600 0.085 0.000 1.089 177 S CA 1.166 59.416 58.200 0.084 0.000 0.991 177 S CB -0.673 62.563 63.200 0.061 0.000 0.909 177 S HN 0.135 8.522 8.310 0.130 0.000 0.485 178 L N -1.591 119.687 121.223 0.090 0.000 2.448 178 L HA 0.195 4.580 4.340 0.075 0.000 0.258 178 L C 0.084 177.006 176.870 0.086 0.000 1.104 178 L CA -1.030 53.855 54.840 0.075 0.000 0.800 178 L CB 0.852 42.956 42.059 0.075 0.000 1.241 178 L HN -0.612 7.662 8.230 0.098 0.016 0.472 179 T N -4.115 110.494 114.554 0.093 0.000 2.898 179 T HA -0.093 4.375 4.350 0.196 0.000 0.301 179 T C 0.741 175.560 174.700 0.197 0.000 1.049 179 T CA -0.169 62.021 62.100 0.149 0.000 1.095 179 T CB 1.368 70.290 68.868 0.091 0.000 0.976 179 T HN -0.216 8.067 8.240 0.072 0.000 0.539 180 Y N 3.542 123.837 120.300 -0.007 0.000 2.256 180 Y HA -0.310 4.237 4.550 -0.005 0.000 0.288 180 Y C 2.481 178.388 175.900 0.011 0.000 1.155 180 Y CA 2.483 60.596 58.100 0.022 0.000 1.203 180 Y CB -1.068 37.441 38.460 0.083 0.000 0.980 180 Y HN 0.492 9.069 8.280 0.495 0.000 0.530 181 K N 0.217 120.708 120.400 0.151 0.000 2.002 181 K HA -0.345 4.007 4.320 0.054 0.000 0.209 181 K C 2.352 178.984 176.600 0.052 0.000 1.048 181 K CA 3.461 59.789 56.287 0.069 0.000 0.930 181 K CB -0.215 32.310 32.500 0.041 0.000 0.714 181 K HN 0.108 8.436 8.250 0.162 0.020 0.438 182 E N -1.012 119.218 120.200 0.050 0.000 2.153 182 E HA -0.317 4.064 4.350 0.052 0.000 0.194 182 E C 2.691 179.313 176.600 0.037 0.000 0.988 182 E CA 2.409 58.838 56.400 0.048 0.000 0.811 182 E CB -0.534 29.199 29.700 0.054 0.000 0.746 182 E HN -0.359 7.974 8.360 0.062 0.064 0.466 183 M N -0.631 118.932 119.600 -0.062 0.000 2.080 183 M HA -0.368 3.987 4.480 -0.208 0.000 0.260 183 M C 2.938 179.223 176.300 -0.025 0.000 1.068 183 M CA 4.255 59.388 55.300 -0.278 0.000 1.109 183 M CB 0.115 32.260 32.600 -0.758 0.000 1.342 183 M HN 0.308 8.368 8.290 -0.052 0.199 0.405 184 I N 0.319 120.920 120.570 0.051 0.000 2.252 184 I HA -0.311 3.989 4.170 0.217 0.000 0.245 184 I C 2.381 178.574 176.117 0.127 0.000 1.102 184 I CA 3.735 65.123 61.300 0.146 0.000 1.385 184 I CB -0.150 37.929 38.000 0.132 0.000 1.064 184 I HN -0.419 7.811 8.210 0.032 0.000 0.414 185 L N -1.351 119.925 121.223 0.089 0.000 2.187 185 L HA -0.327 4.054 4.340 0.067 0.000 0.213 185 L C 2.035 178.965 176.870 0.101 0.000 1.100 185 L CA 2.900 57.787 54.840 0.078 0.000 0.765 185 L CB -0.634 41.460 42.059 0.057 0.000 0.904 185 L HN 0.238 8.449 8.230 0.071 0.062 0.437 186 K N -0.622 119.861 120.400 0.140 0.000 2.098 186 K HA -0.094 4.299 4.320 0.122 0.000 0.203 186 K C 1.732 178.450 176.600 0.196 0.000 1.051 186 K CA 1.918 58.304 56.287 0.164 0.000 0.957 186 K CB 0.188 32.819 32.500 0.218 0.000 0.738 186 K HN -0.158 8.038 8.250 0.145 0.141 0.447 187 S N -0.107 115.751 115.700 0.264 0.000 2.414 187 S HA -0.135 4.581 4.470 0.410 0.000 0.227 187 S C 1.686 176.406 174.600 0.201 0.000 1.022 187 S CA 2.953 61.362 58.200 0.348 0.000 0.958 187 S CB 0.301 63.798 63.200 0.495 0.000 0.797 187 S HN -0.440 7.952 8.310 0.266 0.079 0.493 188 M N 2.893 122.581 119.600 0.146 0.000 2.073 188 M HA -0.108 4.413 4.480 0.069 0.000 0.258 188 M C -0.328 175.995 176.300 0.038 0.000 1.070 188 M CA 4.900 60.247 55.300 0.078 0.000 1.103 188 M CB -2.558 30.082 32.600 0.068 0.000 1.321 188 M HN 0.677 8.953 8.290 0.162 0.111 0.405 189 P HA -0.174 4.323 4.420 0.017 -0.067 0.221 189 P C 1.137 178.444 177.300 0.013 0.000 1.145 189 P CA 2.499 65.615 63.100 0.028 0.000 0.795 189 P CB -0.928 30.795 31.700 0.039 0.000 0.775 190 Q N -2.601 117.211 119.800 0.020 0.000 2.096 190 Q HA -0.123 4.218 4.340 0.001 0.000 0.197 190 Q C 1.186 177.110 176.000 -0.127 0.000 0.964 190 Q CA 0.831 56.624 55.803 -0.018 0.000 0.838 190 Q CB 0.113 28.891 28.738 0.067 0.000 0.906 190 Q HN -0.466 7.677 8.270 0.055 0.160 0.444 191 L N 0.783 121.898 121.223 -0.180 0.000 2.385 191 L HA -0.108 4.062 4.340 -0.283 0.000 0.281 191 L C -0.608 176.203 176.870 -0.099 0.000 1.106 191 L CA 0.491 55.206 54.840 -0.209 0.000 0.856 191 L CB -0.907 41.027 42.059 -0.208 0.000 1.186 191 L HN -0.182 7.896 8.230 -0.124 0.078 0.453 192 N N 2.391 121.039 118.700 -0.087 0.000 2.721 192 N HA -0.338 4.375 4.740 -0.045 0.000 0.249 192 N C -0.696 174.794 175.510 -0.032 0.000 1.072 192 N CA 1.371 54.392 53.050 -0.049 0.000 0.710 192 N CB -1.874 36.590 38.487 -0.037 0.000 0.993 192 N HN 0.928 9.243 8.380 -0.109 0.000 0.547 193 D N -5.642 114.739 120.400 -0.032 0.000 2.811 193 D HA -0.406 4.411 4.640 -0.013 -0.184 0.231 193 D C 1.037 177.332 176.300 -0.008 0.000 1.157 193 D CA 1.629 55.620 54.000 -0.016 0.000 0.716 193 D CB -1.566 39.227 40.800 -0.011 0.000 1.077 193 D HN -0.130 8.201 8.370 -0.044 0.013 0.428 194 G N -4.910 103.884 108.800 -0.010 0.000 2.155 194 G HA2 -0.537 3.525 3.960 0.004 0.000 0.257 194 G HA3 -0.537 3.428 3.960 0.007 0.000 0.257 194 G C 0.487 175.387 174.900 -0.001 0.000 0.983 194 G CA 0.448 45.548 45.100 0.001 0.000 0.676 194 G HN 0.095 8.235 8.290 -0.022 0.137 0.528 195 K N 0.266 120.662 120.400 -0.007 0.000 2.103 195 K HA -0.152 4.166 4.320 -0.003 0.000 0.204 195 K C 0.182 176.780 176.600 -0.004 0.000 1.052 195 K CA 1.408 57.692 56.287 -0.005 0.000 0.945 195 K CB 0.822 33.317 32.500 -0.008 0.000 0.722 195 K HN -0.035 8.030 8.250 -0.012 0.178 0.443 196 G N -2.571 106.226 108.800 -0.005 0.000 2.318 196 G HA2 -0.084 4.107 3.960 0.005 0.000 0.302 196 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.302 196 G C -2.137 172.762 174.900 -0.001 0.000 1.633 196 G CA 0.004 45.104 45.100 -0.000 0.000 0.965 196 G HN -0.831 7.453 8.290 -0.011 0.000 0.698 197 S N 0.019 115.726 115.700 0.011 0.000 2.537 197 S HA 0.221 4.695 4.470 0.006 0.000 0.270 197 S C -1.184 173.440 174.600 0.041 0.000 1.142 197 S CA -1.610 56.600 58.200 0.016 0.000 0.870 197 S CB 3.314 66.517 63.200 0.005 0.000 1.112 197 S HN 0.597 8.812 8.310 0.019 0.106 0.466 198 S N 2.480 118.205 115.700 0.042 0.000 2.566 198 S HA -0.105 4.553 4.470 0.046 -0.161 0.280 198 S C 1.619 176.280 174.600 0.102 0.000 1.343 198 S CA 0.272 58.506 58.200 0.056 0.000 1.036 198 S CB 0.811 64.039 63.200 0.046 0.000 0.866 198 S HN 0.364 8.692 8.310 0.029 0.000 0.526 199 R N 6.532 127.103 120.500 0.118 0.000 2.105 199 R HA -0.293 4.216 4.340 0.281 0.000 0.239 199 R C 1.917 178.355 176.300 0.230 0.000 1.135 199 R CA 3.321 59.551 56.100 0.216 0.000 0.967 199 R CB -0.257 30.148 30.300 0.176 0.000 0.861 199 R HN 0.808 9.128 8.270 0.084 0.000 0.442 200 I N -1.864 118.787 120.570 0.136 0.000 2.179 200 I HA -0.336 3.892 4.170 0.096 0.000 0.242 200 I C 1.927 178.099 176.117 0.093 0.000 1.088 200 I CA 2.706 64.065 61.300 0.099 0.000 1.357 200 I CB -1.096 36.945 38.000 0.068 0.000 1.051 200 I HN -0.819 7.446 8.210 0.109 0.010 0.409 201 V N -0.242 119.727 119.914 0.091 0.000 2.295 201 V HA -0.432 3.732 4.120 0.073 0.000 0.246 201 V C 2.176 178.347 176.094 0.128 0.000 1.049 201 V CA 4.240 66.589 62.300 0.083 0.000 1.024 201 V CB -0.282 31.568 31.823 0.046 0.000 0.648 201 V HN -0.746 7.421 8.190 0.087 0.075 0.447 202 L N -0.129 121.200 121.223 0.176 0.000 1.994 202 L HA -0.311 4.178 4.340 0.249 0.000 0.208 202 L C 1.258 178.235 176.870 0.178 0.000 1.071 202 L CA 3.103 58.105 54.840 0.270 0.000 0.745 202 L CB -0.732 41.582 42.059 0.425 0.000 0.892 202 L HN 0.405 8.739 8.230 0.173 0.000 0.431 203 K N -0.797 119.607 120.400 0.006 0.000 2.032 203 K HA -0.495 3.262 4.320 -0.939 0.000 0.209 203 K C 1.986 178.528 176.600 -0.097 0.000 1.048 203 K CA 3.828 59.892 56.287 -0.371 0.000 0.927 203 K CB -0.305 32.026 32.500 -0.281 0.000 0.712 203 K HN 0.440 8.673 8.250 0.166 0.116 0.441 204 K N -1.354 119.055 120.400 0.015 0.000 2.103 204 K HA -0.328 3.998 4.320 0.011 0.000 0.207 204 K C 2.461 179.107 176.600 0.077 0.000 1.048 204 K CA 2.973 59.286 56.287 0.044 0.000 0.930 204 K CB -0.471 32.070 32.500 0.070 0.000 0.716 204 K HN -0.109 8.166 8.250 0.041 0.000 0.444 205 Y N 0.449 120.743 120.300 -0.009 0.000 2.206 205 Y HA -0.262 4.286 4.550 -0.004 0.000 0.292 205 Y C 2.345 178.259 175.900 0.022 0.000 1.123 205 Y CA 3.144 61.250 58.100 0.010 0.000 1.142 205 Y CB 0.385 38.871 38.460 0.043 0.000 1.006 205 Y HN -0.514 7.788 8.280 0.238 0.121 0.518 206 V N 1.180 121.146 119.914 0.087 0.000 2.295 206 V HA -0.561 3.705 4.120 0.244 0.000 0.246 206 V C 2.283 178.303 176.094 -0.122 0.000 1.049 206 V CA 5.043 67.370 62.300 0.045 0.000 1.024 206 V CB -0.413 31.400 31.823 -0.017 0.000 0.648 206 V HN 0.763 8.929 8.190 0.149 0.113 0.447 207 K N -1.903 118.363 120.400 -0.224 0.000 2.147 207 K HA -0.255 3.794 4.320 -0.452 0.000 0.205 207 K C 2.392 178.878 176.600 -0.191 0.000 1.049 207 K CA 3.187 59.308 56.287 -0.277 0.000 0.936 207 K CB -0.399 31.996 32.500 -0.175 0.000 0.722 207 K HN 0.271 8.318 8.250 -0.157 0.108 0.446 208 D N -1.095 119.202 120.400 -0.172 0.000 2.103 208 D HA -0.120 4.433 4.640 -0.144 0.000 0.199 208 D C 1.839 177.980 176.300 -0.264 0.000 0.978 208 D CA 2.712 56.599 54.000 -0.188 0.000 0.829 208 D CB 0.382 41.079 40.800 -0.171 0.000 0.981 208 D HN -0.546 7.628 8.370 -0.151 0.105 0.464 209 T N -2.189 112.134 114.554 -0.384 0.000 2.942 209 T HA -0.190 3.897 4.350 -0.438 0.000 0.265 209 T C 0.568 174.943 174.700 -0.542 0.000 1.062 209 T CA 2.160 63.952 62.100 -0.514 0.000 1.139 209 T CB 1.182 69.612 68.868 -0.729 0.000 0.883 209 T HN -0.245 7.755 8.240 -0.400 0.000 0.468 210 Y N 1.748 121.875 120.300 -0.288 0.000 2.717 210 Y HA 0.422 4.844 4.550 -0.213 0.000 0.329 210 Y C -1.672 174.058 175.900 -0.282 0.000 1.017 210 Y CA -2.376 55.560 58.100 -0.274 0.000 1.275 210 Y CB -0.800 37.461 38.460 -0.331 0.000 1.109 210 Y HN -0.260 7.853 8.280 -0.109 0.101 0.511 211 P HA -0.255 4.091 4.420 -0.122 0.000 0.219 211 P C 0.950 178.186 177.300 -0.106 0.000 1.146 211 P CA 2.074 65.108 63.100 -0.110 0.000 0.808 211 P CB 0.181 31.828 31.700 -0.089 0.000 0.779 212 I N -7.063 113.451 120.570 -0.093 0.000 2.315 212 I HA -0.137 4.003 4.170 -0.051 0.000 0.248 212 I C 1.208 177.228 176.117 -0.161 0.000 1.117 212 I CA 3.016 64.266 61.300 -0.083 0.000 1.404 212 I CB -0.704 37.275 38.000 -0.036 0.000 1.071 212 I HN -0.547 7.580 8.210 -0.066 0.043 0.419 213 V N -1.366 118.330 119.914 -0.364 0.000 2.871 213 V HA 0.031 3.853 4.120 -0.497 0.000 0.256 213 V C 1.401 177.158 176.094 -0.561 0.000 1.082 213 V CA 0.902 62.741 62.300 -0.768 0.000 1.105 213 V CB -1.373 29.371 31.823 -1.798 0.000 0.713 213 V HN -0.516 7.479 8.190 -0.325 0.000 0.473 214 G N 0.610 109.209 108.800 -0.334 0.000 2.404 214 G HA2 -0.270 3.588 3.960 -0.170 0.000 0.215 214 G HA3 -0.270 3.689 3.960 -0.150 -0.089 0.215 214 G C 1.182 176.037 174.900 -0.075 0.000 1.174 214 G CA 2.258 47.252 45.100 -0.176 0.000 0.780 214 G HN -0.274 7.696 8.290 -0.298 0.141 0.537 215 S N 2.543 118.204 115.700 -0.064 0.000 2.383 215 S HA -0.326 4.138 4.470 -0.010 0.000 0.227 215 S C -0.374 174.239 174.600 0.023 0.000 1.026 215 S CA 2.368 60.559 58.200 -0.016 0.000 0.981 215 S CB 0.223 63.414 63.200 -0.016 0.000 0.818 215 S HN -0.232 8.023 8.310 -0.092 0.000 0.472 216 A N 0.912 123.754 122.820 0.037 0.000 2.451 216 A HA 0.031 4.412 4.320 0.102 0.000 0.266 216 A C -0.344 177.347 177.584 0.178 0.000 1.119 216 A CA 0.538 52.646 52.037 0.119 0.000 0.786 216 A CB 0.255 19.362 19.000 0.179 0.000 1.061 216 A HN -0.500 7.643 8.150 -0.013 0.000 0.503 217 S N 3.672 119.459 115.700 0.144 0.000 2.425 217 S HA -0.240 4.319 4.470 0.148 0.000 0.225 217 S C 1.955 176.657 174.600 0.170 0.000 1.024 217 S CA 2.691 60.975 58.200 0.141 0.000 0.951 217 S CB 0.151 63.403 63.200 0.088 0.000 0.796 217 S HN 0.495 8.873 8.310 0.114 0.000 0.498 218 N N 2.214 121.020 118.700 0.176 0.000 2.381 218 N HA -0.156 4.678 4.740 0.155 0.000 0.182 218 N C 1.331 176.996 175.510 0.258 0.000 1.025 218 N CA 1.810 54.973 53.050 0.188 0.000 0.888 218 N CB -0.515 38.067 38.487 0.159 0.000 0.965 218 N HN 0.013 8.489 8.380 0.160 0.000 0.438 219 F N 0.234 120.296 119.950 0.186 0.000 2.087 219 F HA -0.368 4.409 4.527 0.416 0.000 0.299 219 F C 0.623 176.577 175.800 0.258 0.000 1.100 219 F CA 2.670 60.824 58.000 0.257 0.000 1.226 219 F CB -0.099 38.972 39.000 0.118 0.000 0.983 219 F HN 0.044 8.427 8.300 0.397 0.155 0.479 220 D N -1.726 118.545 120.400 -0.215 0.000 2.158 220 D HA -0.439 3.734 4.640 -0.778 0.000 0.197 220 D C 2.216 178.461 176.300 -0.091 0.000 0.995 220 D CA 3.697 57.508 54.000 -0.314 0.000 0.846 220 D CB -0.442 40.349 40.800 -0.015 0.000 0.941 220 D HN -0.361 8.088 8.370 0.136 0.003 0.456 221 Y N 0.780 121.029 120.300 -0.084 0.000 2.184 221 Y HA -0.295 4.236 4.550 -0.031 0.000 0.290 221 Y C 1.406 177.277 175.900 -0.047 0.000 1.129 221 Y CA 2.937 61.012 58.100 -0.041 0.000 1.144 221 Y CB 0.094 38.544 38.460 -0.016 0.000 0.995 221 Y HN -0.754 7.608 8.280 0.166 0.018 0.513 222 L N -1.811 119.308 121.223 -0.173 0.000 2.131 222 L HA -0.506 3.575 4.340 -0.431 0.000 0.210 222 L C 2.052 178.866 176.870 -0.094 0.000 1.092 222 L CA 2.883 57.596 54.840 -0.212 0.000 0.759 222 L CB -0.652 41.377 42.059 -0.049 0.000 0.903 222 L HN -0.617 7.572 8.230 0.043 0.066 0.435 223 F N 0.667 120.404 119.950 -0.356 0.000 2.069 223 F HA -0.546 3.902 4.527 -0.131 0.000 0.298 223 F C 1.113 176.783 175.800 -0.217 0.000 1.113 223 F CA 3.652 61.434 58.000 -0.363 0.000 1.214 223 F CB -0.144 38.371 39.000 -0.809 0.000 0.978 223 F HN 0.622 8.553 8.300 -0.262 0.211 0.474 224 N N -1.650 116.873 118.700 -0.294 0.000 2.166 224 N HA -0.493 3.993 4.740 -0.423 0.000 0.186 224 N C 1.738 177.053 175.510 -0.325 0.000 1.019 224 N CA 3.142 55.997 53.050 -0.325 0.000 0.856 224 N CB 0.052 38.443 38.487 -0.161 0.000 0.993 224 N HN -0.542 7.746 8.380 -0.155 0.000 0.426 225 S N 0.377 115.847 115.700 -0.383 0.000 2.383 225 S HA -0.293 4.001 4.470 -0.293 0.000 0.227 225 S C 1.700 176.164 174.600 -0.226 0.000 1.026 225 S CA 3.264 61.259 58.200 -0.341 0.000 0.981 225 S CB -0.022 62.895 63.200 -0.472 0.000 0.818 225 S HN -0.272 7.663 8.310 -0.449 0.105 0.472 226 A N 1.645 124.348 122.820 -0.194 0.000 1.902 226 A HA -0.248 4.020 4.320 -0.086 0.000 0.217 226 A C 2.405 179.898 177.584 -0.152 0.000 1.181 226 A CA 3.016 54.984 52.037 -0.113 0.000 0.623 226 A CB -0.832 18.173 19.000 0.009 0.000 0.818 226 A HN 0.281 8.119 8.150 -0.205 0.189 0.443 227 I N -1.678 118.741 120.570 -0.253 0.000 2.226 227 I HA -0.607 3.448 4.170 -0.191 0.000 0.245 227 I C 1.664 177.687 176.117 -0.157 0.000 1.100 227 I CA 3.857 65.016 61.300 -0.235 0.000 1.374 227 I CB -0.654 37.143 38.000 -0.339 0.000 1.057 227 I HN -0.326 7.676 8.210 -0.346 0.000 0.413 228 K N -0.048 120.256 120.400 -0.159 0.000 2.103 228 K HA -0.421 3.840 4.320 -0.099 0.000 0.207 228 K C 2.367 178.914 176.600 -0.088 0.000 1.048 228 K CA 3.702 59.921 56.287 -0.114 0.000 0.930 228 K CB -0.280 32.151 32.500 -0.116 0.000 0.716 228 K HN -0.193 7.938 8.250 -0.198 0.000 0.444 229 K N -1.340 119.005 120.400 -0.092 0.000 2.155 229 K HA -0.154 4.131 4.320 -0.058 0.000 0.203 229 K C 2.425 178.993 176.600 -0.054 0.000 1.052 229 K CA 2.040 58.287 56.287 -0.067 0.000 0.948 229 K CB -0.529 31.932 32.500 -0.066 0.000 0.728 229 K HN -0.426 7.654 8.250 -0.114 0.102 0.448 230 C N -0.307 118.956 119.300 -0.062 0.000 2.440 230 C HA -0.260 4.180 4.460 -0.034 0.000 0.278 230 C C 1.987 176.951 174.990 -0.042 0.000 1.295 230 C CA 4.966 63.956 59.018 -0.047 0.000 1.738 230 C CB -0.563 27.144 27.740 -0.055 0.000 1.987 230 C HN 0.129 8.218 8.230 -0.081 0.093 0.492 231 V N -0.086 119.798 119.914 -0.051 0.000 2.407 231 V HA -0.091 4.341 4.120 -0.037 -0.334 0.248 231 V C 1.598 177.673 176.094 -0.032 0.000 1.055 231 V CA 3.004 65.279 62.300 -0.042 0.000 1.049 231 V CB -0.598 31.197 31.823 -0.047 0.000 0.662 231 V HN 0.067 8.217 8.190 -0.066 0.000 0.455 232 E N -1.844 118.336 120.200 -0.033 0.000 2.152 232 E HA -0.259 4.077 4.350 -0.023 0.000 0.192 232 E C 1.815 178.403 176.600 -0.021 0.000 0.983 232 E CA 2.137 58.522 56.400 -0.025 0.000 0.818 232 E CB -0.530 29.154 29.700 -0.026 0.000 0.758 232 E HN -0.620 7.716 8.360 -0.039 0.000 0.467 233 N N -2.086 116.601 118.700 -0.022 0.000 2.457 233 N HA -0.055 4.677 4.740 -0.014 0.000 0.180 233 N C 0.419 175.921 175.510 -0.013 0.000 1.050 233 N CA 0.878 53.919 53.050 -0.016 0.000 0.906 233 N CB 0.677 39.154 38.487 -0.017 0.000 0.968 233 N HN -0.624 7.626 8.380 -0.028 0.114 0.445 234 G N -1.454 107.337 108.800 -0.015 0.000 2.143 234 G HA2 -0.447 3.505 3.960 -0.014 0.000 0.248 234 G HA3 -0.447 3.508 3.960 -0.009 0.000 0.248 234 G C 0.131 175.026 174.900 -0.009 0.000 0.991 234 G CA 1.012 46.105 45.100 -0.012 0.000 0.689 234 G HN -0.080 8.028 8.290 -0.020 0.170 0.522 235 E N -0.839 119.355 120.200 -0.011 0.000 2.033 235 E HA -0.077 4.273 4.350 -0.000 0.000 0.189 235 E C 0.185 176.780 176.600 -0.008 0.000 0.979 235 E CA 2.061 58.458 56.400 -0.006 0.000 0.802 235 E CB 0.882 30.579 29.700 -0.005 0.000 0.763 235 E HN 0.167 8.477 8.360 -0.016 0.040 0.449 236 L N -3.864 117.348 121.223 -0.019 0.000 2.341 236 L HA 0.689 5.163 4.340 -0.013 -0.142 0.267 236 L C -1.586 175.267 176.870 -0.027 0.000 1.009 236 L CA -1.563 53.263 54.840 -0.023 0.000 0.819 236 L CB 3.871 45.905 42.059 -0.041 0.000 1.323 236 L HN -0.727 7.371 8.230 -0.025 0.117 0.425 237 V N -5.291 114.609 119.914 -0.023 0.000 2.588 237 V HA 0.480 4.584 4.120 -0.027 0.000 0.304 237 V C -1.640 174.439 176.094 -0.025 0.000 1.042 237 V CA -1.557 60.729 62.300 -0.023 0.000 0.877 237 V CB 3.304 35.118 31.823 -0.015 0.000 0.996 237 V HN 0.714 8.893 8.190 -0.019 0.000 0.425 238 Q N 6.351 126.134 119.800 -0.029 0.000 2.558 238 Q HA 0.646 5.135 4.340 -0.023 -0.162 0.252 238 Q C -1.186 174.801 176.000 -0.020 0.000 1.015 238 Q CA -4.052 51.734 55.803 -0.028 0.000 0.720 238 Q CB 1.734 30.448 28.738 -0.041 0.000 1.215 238 Q HN 0.539 8.791 8.270 -0.030 0.000 0.500 239 P HA -0.067 4.346 4.420 -0.011 0.000 0.217 239 P C 0.219 177.513 177.300 -0.009 0.000 1.151 239 P CA 1.325 64.418 63.100 -0.011 0.000 0.828 239 P CB 0.546 32.242 31.700 -0.008 0.000 0.788 240 K N -2.765 117.630 120.400 -0.008 0.000 2.007 240 K HA -0.054 4.264 4.320 -0.004 0.000 0.206 240 K C 1.019 177.614 176.600 -0.008 0.000 1.047 240 K CA 0.171 56.454 56.287 -0.006 0.000 0.937 240 K CB 0.667 33.166 32.500 -0.003 0.000 0.718 240 K HN 0.077 8.322 8.250 -0.009 0.000 0.438 241 G N -2.093 106.699 108.800 -0.012 0.000 2.286 241 G HA2 -0.002 3.947 3.960 -0.019 0.000 0.118 241 G HA3 -0.002 3.952 3.960 -0.011 0.000 0.118 241 G C -2.535 172.353 174.900 -0.020 0.000 1.267 241 G CA -0.435 44.656 45.100 -0.015 0.000 1.171 241 G HN -0.892 7.563 8.290 -0.014 -0.174 0.465 242 P HA -0.021 4.382 4.420 -0.029 0.000 0.214 242 P C -0.661 176.636 177.300 -0.005 0.000 1.162 242 P CA 1.091 64.182 63.100 -0.015 0.000 0.874 242 P CB 0.519 32.217 31.700 -0.003 0.000 0.784 243 S N -1.239 114.464 115.700 0.004 0.000 2.457 243 S HA 0.062 4.543 4.470 0.019 0.000 0.289 243 S C -0.913 173.692 174.600 0.009 0.000 1.163 243 S CA -0.201 58.007 58.200 0.013 0.000 1.078 243 S CB 1.083 64.293 63.200 0.017 0.000 0.987 243 S HN -0.326 7.986 8.310 0.003 0.000 0.482 244 G N 2.761 111.568 108.800 0.012 0.000 2.528 244 G HA2 0.095 4.060 3.960 0.010 0.000 0.078 244 G HA3 0.095 4.156 3.960 0.003 -0.099 0.078 244 G C -2.844 172.063 174.900 0.013 0.000 1.008 244 G CA 0.135 45.240 45.100 0.009 0.000 1.309 244 G HN -0.023 8.279 8.290 0.020 0.000 0.564 245 I N 0.693 121.268 120.570 0.007 0.000 2.627 245 I HA 0.249 4.533 4.170 0.021 -0.101 0.288 245 I C -2.855 173.263 176.117 0.002 0.000 1.202 245 I CA -0.509 60.798 61.300 0.010 0.000 1.050 245 I CB 3.028 41.032 38.000 0.008 0.000 1.264 245 I HN 0.033 8.520 8.210 -0.000 -0.277 0.429 246 I N 9.897 130.472 120.570 0.008 0.000 2.337 246 I HA 0.078 4.236 4.170 -0.021 0.000 0.291 246 I C -1.095 175.024 176.117 0.003 0.000 1.046 246 I CA -0.603 60.694 61.300 -0.005 0.000 1.324 246 I CB -0.171 37.824 38.000 -0.009 0.000 1.409 246 I HN 0.708 8.841 8.210 0.024 0.091 0.494 247 K N 7.614 128.011 120.400 -0.005 0.000 2.159 247 K HA 0.354 4.675 4.320 0.003 0.000 0.266 247 K C -1.535 175.065 176.600 0.000 0.000 0.975 247 K CA -1.522 54.764 56.287 -0.001 0.000 0.865 247 K CB 2.421 34.919 32.500 -0.004 0.000 1.087 247 K HN 0.830 9.073 8.250 -0.012 0.000 0.446 248 L N 6.308 127.535 121.223 0.006 0.000 2.454 248 L HA -0.066 4.281 4.340 0.011 0.000 0.284 248 L C -1.017 175.856 176.870 0.006 0.000 1.139 248 L CA 0.314 55.160 54.840 0.010 0.000 0.911 248 L CB -1.451 40.619 42.059 0.018 0.000 1.262 248 L HN -0.035 8.199 8.230 0.007 0.000 0.453 249 N N 5.679 124.380 118.700 0.002 0.000 2.085 249 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 249 N C 0.183 175.695 175.510 0.003 0.000 1.058 249 N CA 1.499 54.549 53.050 0.000 0.000 0.849 249 N CB 0.708 39.193 38.487 -0.004 0.000 1.038 249 N HN -0.301 8.079 8.380 -0.000 0.000 0.434 250 K N -2.505 117.898 120.400 0.004 0.000 3.177 250 K HA -0.327 3.997 4.320 0.007 0.000 0.266 250 K C -0.712 175.892 176.600 0.006 0.000 0.937 250 K CA 1.201 57.492 56.287 0.007 0.000 0.702 250 K CB -1.435 31.073 32.500 0.013 0.000 1.365 250 K HN -0.217 8.034 8.250 0.002 0.000 0.466 251 K N -1.624 118.778 120.400 0.003 0.000 2.387 251 K HA 0.028 4.350 4.320 0.004 0.000 0.197 251 K C 1.018 177.620 176.600 0.002 0.000 1.127 251 K CA 0.317 56.606 56.287 0.002 0.000 0.950 251 K CB 0.805 33.306 32.500 0.001 0.000 1.017 251 K HN -0.067 8.178 8.250 0.001 0.005 0.519 252 K N -0.762 119.638 120.400 0.001 0.000 2.836 252 K HA 0.005 4.325 4.320 0.000 0.000 0.236 252 K C -1.151 175.450 176.600 0.002 0.000 1.015 252 K CA 0.795 57.082 56.287 0.001 0.000 1.194 252 K CB -1.097 31.402 32.500 -0.001 0.000 1.002 252 K HN 0.079 8.329 8.250 0.000 0.000 0.479 253 V N 1.139 121.055 119.914 0.004 0.000 2.716 253 V HA 0.116 4.238 4.120 0.004 0.000 0.284 253 V C -2.318 173.779 176.094 0.006 0.000 1.129 253 V CA 0.188 62.491 62.300 0.005 0.000 0.926 253 V CB 1.287 33.114 31.823 0.006 0.000 1.051 253 V HN -0.870 7.174 8.190 0.004 0.149 0.458 254 K N 5.956 126.359 120.400 0.006 0.000 3.066 254 K HA 0.103 4.427 4.320 0.007 0.000 0.168 254 K C -0.713 175.891 176.600 0.005 0.000 1.076 254 K CA -0.300 55.991 56.287 0.006 0.000 1.082 254 K CB 0.750 33.254 32.500 0.005 0.000 0.700 254 K HN 0.194 8.447 8.250 0.005 0.000 0.403 255 L N -0.094 121.132 121.223 0.005 0.000 3.660 255 L HA -0.236 4.107 4.340 0.005 0.000 0.440 255 L C -0.431 176.441 176.870 0.004 0.000 1.262 255 L CA 0.481 55.324 54.840 0.005 0.000 0.837 255 L CB -2.595 39.467 42.059 0.005 0.000 1.689 255 L HN 0.023 8.256 8.230 0.006 0.000 0.890 256 S N 0.373 116.075 115.700 0.003 0.000 3.544 256 S HA -0.043 4.429 4.470 0.003 0.000 0.227 256 S C -0.006 174.595 174.600 0.002 0.000 1.387 256 S CA 0.608 58.810 58.200 0.003 0.000 1.182 256 S CB -0.493 62.708 63.200 0.002 0.000 1.243 256 S HN 0.049 8.361 8.310 0.004 0.000 0.467 257 T N 0.000 114.556 114.554 0.003 0.000 3.816 257 T HA 0.000 4.351 4.350 0.002 0.000 0.228 257 T CA 0.000 62.101 62.100 0.002 0.000 1.349 257 T CB 0.000 68.869 68.868 0.002 0.000 0.612 257 T HN 0.000 8.140 8.240 0.003 0.102 0.658