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 1bby_1_A DATA FIRST_RESID 175 DATA SEQUENCE RARADKQHVL DMLFSAFEKH QYYNLKDLVD ITKQPVVYLK EILKEIGVQN DATA SEQUENCE VKGIHKNTWE LKPEYRHYQ 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 175 R HA 0.000 4.337 4.340 -0.005 0.000 0.000 175 R C 0.000 176.302 176.300 0.004 0.000 0.000 175 R CA 0.000 56.103 56.100 0.006 0.000 0.000 175 R CB 0.000 30.312 30.300 0.021 0.000 0.000 176 A N -0.443 122.382 122.820 0.008 0.000 2.276 176 A HA 0.258 4.547 4.320 -0.051 0.000 0.212 176 A C 1.371 179.021 177.584 0.109 0.000 1.230 176 A CA 0.085 52.115 52.037 -0.013 0.000 0.844 176 A CB -0.090 18.827 19.000 -0.139 0.000 0.860 176 A HN 0.223 8.385 8.150 0.019 0.000 0.486 177 R N -0.854 119.706 120.500 0.101 0.000 2.148 177 R HA -0.244 4.193 4.340 0.163 0.000 0.223 177 R C 1.000 177.355 176.300 0.093 0.000 1.088 177 R CA 2.563 58.730 56.100 0.111 0.000 0.985 177 R CB -0.168 30.169 30.300 0.063 0.000 0.880 177 R HN 0.131 8.356 8.270 0.066 0.085 0.451 178 A N -1.413 121.445 122.820 0.064 0.000 1.902 178 A HA -0.299 4.047 4.320 0.045 0.000 0.217 178 A C 1.752 179.404 177.584 0.114 0.000 1.181 178 A CA 3.416 55.487 52.037 0.056 0.000 0.623 178 A CB -1.052 17.959 19.000 0.017 0.000 0.818 178 A HN -0.545 7.606 8.150 0.049 0.028 0.443 179 D N -2.296 118.173 120.400 0.116 0.000 2.097 179 D HA -0.320 4.446 4.640 0.212 0.000 0.197 179 D C 2.068 178.505 176.300 0.228 0.000 0.984 179 D CA 3.348 57.445 54.000 0.161 0.000 0.826 179 D CB -0.654 40.158 40.800 0.019 0.000 0.973 179 D HN -0.014 8.290 8.370 0.076 0.111 0.460 180 K N 0.453 121.017 120.400 0.274 0.000 1.987 180 K HA -0.487 3.947 4.320 0.190 0.000 0.216 180 K C 2.129 178.783 176.600 0.088 0.000 1.051 180 K CA 3.416 59.812 56.287 0.181 0.000 0.942 180 K CB -0.021 32.547 32.500 0.113 0.000 0.722 180 K HN -0.217 8.137 8.250 0.293 0.072 0.444 181 Q N -1.795 118.044 119.800 0.065 0.000 2.030 181 Q HA -0.360 3.942 4.340 -0.064 0.000 0.204 181 Q C 2.456 178.504 176.000 0.080 0.000 0.986 181 Q CA 2.972 58.779 55.803 0.007 0.000 0.843 181 Q CB -0.383 28.347 28.738 -0.014 0.000 0.904 181 Q HN -0.116 8.198 8.270 0.075 0.000 0.420 182 H N 0.081 119.163 119.070 0.020 0.000 2.421 182 H HA -0.277 4.301 4.556 0.036 0.000 0.298 182 H C 2.380 177.745 175.328 0.062 0.000 1.087 182 H CA 2.944 59.015 56.048 0.038 0.000 1.330 182 H CB -0.138 29.642 29.762 0.029 0.000 1.388 182 H HN -0.103 8.305 8.280 0.213 0.000 0.526 183 V N 0.450 120.349 119.914 -0.024 0.000 2.453 183 V HA -0.409 3.585 4.120 -0.210 0.000 0.247 183 V C 1.710 177.788 176.094 -0.026 0.000 1.048 183 V CA 3.569 65.823 62.300 -0.076 0.000 1.049 183 V CB -0.591 31.265 31.823 0.056 0.000 0.672 183 V HN 0.685 8.695 8.190 0.102 0.242 0.457 184 L N 0.158 121.406 121.223 0.041 0.000 2.042 184 L HA -0.535 3.835 4.340 0.049 0.000 0.210 184 L C 1.756 178.803 176.870 0.295 0.000 1.076 184 L CA 3.628 58.547 54.840 0.130 0.000 0.749 184 L CB -0.958 41.210 42.059 0.181 0.000 0.893 184 L HN 0.401 8.567 8.230 0.043 0.090 0.432 185 D N -1.560 118.987 120.400 0.245 0.000 2.133 185 D HA -0.341 4.569 4.640 0.450 0.000 0.195 185 D C 2.258 178.659 176.300 0.170 0.000 0.997 185 D CA 3.632 57.798 54.000 0.277 0.000 0.840 185 D CB -0.616 40.285 40.800 0.169 0.000 0.947 185 D HN -0.534 7.923 8.370 0.146 0.001 0.452 186 M N -1.802 117.797 119.600 -0.001 0.000 2.159 186 M HA -0.261 4.191 4.480 -0.046 0.000 0.263 186 M C 2.574 178.841 176.300 -0.054 0.000 1.063 186 M CA 2.455 57.719 55.300 -0.061 0.000 1.110 186 M CB -0.603 31.910 32.600 -0.144 0.000 1.374 186 M HN -0.876 7.269 8.290 -0.078 0.098 0.411 187 L N -0.664 120.540 121.223 -0.033 0.000 2.017 187 L HA -0.448 3.769 4.340 -0.205 0.000 0.208 187 L C 2.362 179.242 176.870 0.016 0.000 1.073 187 L CA 3.273 58.076 54.840 -0.063 0.000 0.745 187 L CB -0.941 41.101 42.059 -0.028 0.000 0.894 187 L HN -0.204 7.922 8.230 -0.002 0.102 0.432 188 F N -1.171 118.859 119.950 0.132 0.000 2.126 188 F HA -0.548 4.091 4.527 0.188 0.000 0.299 188 F C 2.481 178.318 175.800 0.061 0.000 1.096 188 F CA 4.391 62.466 58.000 0.124 0.000 1.255 188 F CB -0.656 38.394 39.000 0.083 0.000 0.997 188 F HN 0.189 8.616 8.300 0.211 0.000 0.479 189 S N -0.328 115.480 115.700 0.180 0.000 2.356 189 S HA -0.389 4.137 4.470 0.093 0.000 0.223 189 S C 2.141 176.719 174.600 -0.038 0.000 1.032 189 S CA 3.495 61.734 58.200 0.066 0.000 1.005 189 S CB -0.095 63.123 63.200 0.030 0.000 0.867 189 S HN -0.276 8.153 8.310 0.198 -0.000 0.449 190 A N 2.354 125.048 122.820 -0.209 0.000 1.858 190 A HA -0.249 3.850 4.320 -0.368 0.000 0.216 190 A C 2.647 179.899 177.584 -0.554 0.000 1.190 190 A CA 2.658 54.338 52.037 -0.594 0.000 0.617 190 A CB -0.537 17.794 19.000 -1.115 0.000 0.827 190 A HN -0.135 7.843 8.150 -0.181 0.064 0.443 191 F N -2.452 117.320 119.950 -0.297 0.000 2.451 191 F HA -0.021 4.835 4.527 0.203 -0.208 0.299 191 F C 1.852 177.688 175.800 0.059 0.000 1.101 191 F CA 2.968 60.951 58.000 -0.027 0.000 1.436 191 F CB -0.137 38.782 39.000 -0.136 0.000 1.074 191 F HN 0.671 8.686 8.300 -0.265 0.126 0.553 192 E N -1.334 118.974 120.200 0.181 0.000 2.208 192 E HA -0.221 4.215 4.350 0.144 0.000 0.193 192 E C 1.050 177.683 176.600 0.055 0.000 0.988 192 E CA 1.989 58.465 56.400 0.127 0.000 0.828 192 E CB -0.084 29.677 29.700 0.101 0.000 0.763 192 E HN 0.160 8.336 8.360 0.122 0.257 0.478 193 K N -3.886 116.540 120.400 0.044 0.000 2.284 193 K HA -0.040 4.164 4.320 -0.194 0.000 0.198 193 K C 0.104 176.424 176.600 -0.467 0.000 1.048 193 K CA 0.987 57.179 56.287 -0.159 0.000 0.987 193 K CB 1.625 34.095 32.500 -0.049 0.000 0.800 193 K HN -0.664 7.502 8.250 0.096 0.141 0.486 194 H N -2.845 116.391 119.070 0.275 0.000 3.038 194 H HA 0.161 4.793 4.556 0.126 0.000 0.362 194 H C -1.373 174.124 175.328 0.282 0.000 1.167 194 H CA -0.847 55.308 56.048 0.178 0.000 1.197 194 H CB 2.925 32.641 29.762 -0.077 0.000 1.840 194 H HN -0.752 7.657 8.280 0.369 0.092 0.540 195 Q N 0.988 120.963 119.800 0.292 0.000 2.291 195 Q HA -0.207 4.259 4.340 0.210 0.000 0.205 195 Q C -1.832 174.166 176.000 -0.004 0.000 0.970 195 Q CA 1.290 57.142 55.803 0.081 0.000 0.876 195 Q CB 0.663 29.276 28.738 -0.208 0.000 0.935 195 Q HN 0.253 8.695 8.270 0.286 0.000 0.455 196 Y N -5.852 114.635 120.300 0.310 0.000 2.485 196 Y HA 0.462 5.294 4.550 0.470 0.000 0.345 196 Y C -0.330 175.558 175.900 -0.020 0.000 0.998 196 Y CA -2.039 56.212 58.100 0.250 0.000 1.059 196 Y CB 2.811 41.312 38.460 0.068 0.000 1.234 196 Y HN -0.865 7.578 8.280 0.325 0.032 0.461 197 Y N -0.128 120.313 120.300 0.236 0.000 2.399 197 Y HA 0.133 4.696 4.550 0.022 0.000 0.327 197 Y C -1.438 174.584 175.900 0.204 0.000 1.111 197 Y CA -0.475 57.648 58.100 0.039 0.000 1.047 197 Y CB 4.379 42.645 38.460 -0.324 0.000 1.259 197 Y HN 0.085 8.719 8.280 0.591 0.000 0.434 198 N N 2.641 121.498 118.700 0.262 0.000 2.463 198 N HA 0.189 5.296 4.740 0.467 -0.088 0.270 198 N C 0.737 176.409 175.510 0.270 0.000 1.205 198 N CA -1.639 51.597 53.050 0.311 0.000 0.974 198 N CB 1.467 40.057 38.487 0.173 0.000 1.197 198 N HN -0.115 8.348 8.380 0.139 0.000 0.504 199 L N -0.534 120.851 121.223 0.270 0.000 2.043 199 L HA -0.424 3.902 4.340 -0.024 0.000 0.212 199 L C 1.925 178.834 176.870 0.064 0.000 1.075 199 L CA 4.255 59.146 54.840 0.084 0.000 0.752 199 L CB -0.374 41.732 42.059 0.079 0.000 0.891 199 L HN 0.435 8.901 8.230 0.393 0.000 0.432 200 K N -2.174 118.277 120.400 0.085 0.000 2.063 200 K HA -0.426 3.920 4.320 0.042 0.000 0.208 200 K C 1.943 178.578 176.600 0.058 0.000 1.048 200 K CA 3.300 59.621 56.287 0.057 0.000 0.928 200 K CB -0.748 31.784 32.500 0.054 0.000 0.713 200 K HN -0.169 8.143 8.250 0.112 0.006 0.442 201 D N -0.563 119.889 120.400 0.088 0.000 2.183 201 D HA -0.166 4.524 4.640 0.083 0.000 0.203 201 D C 2.546 178.902 176.300 0.094 0.000 0.969 201 D CA 2.980 57.049 54.000 0.115 0.000 0.842 201 D CB -0.059 40.854 40.800 0.189 0.000 0.957 201 D HN 0.034 8.765 8.370 0.105 -0.297 0.484 202 L N -1.269 119.990 121.223 0.059 0.000 2.093 202 L HA -0.276 4.010 4.340 -0.090 0.000 0.208 202 L C 2.234 179.083 176.870 -0.034 0.000 1.085 202 L CA 2.955 57.773 54.840 -0.037 0.000 0.755 202 L CB -0.077 41.937 42.059 -0.075 0.000 0.904 202 L HN -0.404 7.776 8.230 0.083 0.100 0.435 203 V N -3.266 116.640 119.914 -0.013 0.000 2.407 203 V HA -0.353 3.954 4.120 -0.019 -0.198 0.248 203 V C 1.553 177.643 176.094 -0.005 0.000 1.055 203 V CA 2.122 64.416 62.300 -0.011 0.000 1.049 203 V CB -0.966 30.855 31.823 -0.002 0.000 0.662 203 V HN -0.284 7.907 8.190 0.000 0.000 0.455 204 D N -0.388 120.016 120.400 0.006 0.000 2.123 204 D HA -0.266 4.378 4.640 0.008 0.000 0.196 204 D C 1.924 178.223 176.300 -0.001 0.000 0.992 204 D CA 3.012 57.018 54.000 0.009 0.000 0.833 204 D CB 0.354 41.168 40.800 0.024 0.000 0.954 204 D HN -0.779 7.601 8.370 0.016 0.000 0.455 205 I N -5.457 115.105 120.570 -0.013 0.000 2.676 205 I HA -0.211 3.946 4.170 -0.022 0.000 0.259 205 I C -0.881 175.212 176.117 -0.040 0.000 1.194 205 I CA 1.177 62.456 61.300 -0.035 0.000 1.473 205 I CB 0.135 38.086 38.000 -0.082 0.000 1.096 205 I HN -0.742 7.379 8.210 -0.011 0.083 0.443 206 T N -4.511 110.022 114.554 -0.035 0.000 3.170 206 T HA 0.154 4.488 4.350 -0.027 0.000 0.315 206 T C -0.542 174.148 174.700 -0.016 0.000 0.967 206 T CA -1.430 60.653 62.100 -0.029 0.000 1.024 206 T CB 1.921 70.766 68.868 -0.039 0.000 1.018 206 T HN -0.955 7.094 8.240 -0.030 0.173 0.449 207 K N 4.098 124.490 120.400 -0.012 0.000 2.836 207 K HA 0.004 4.320 4.320 -0.007 0.000 0.236 207 K C -0.506 176.086 176.600 -0.013 0.000 1.015 207 K CA 0.406 56.687 56.287 -0.010 0.000 1.194 207 K CB -0.939 31.557 32.500 -0.008 0.000 1.002 207 K HN 0.288 8.531 8.250 -0.012 0.000 0.479 208 Q N 0.054 119.848 119.800 -0.010 0.000 2.259 208 Q HA 0.199 4.513 4.340 -0.044 0.000 0.246 208 Q C -2.370 173.639 176.000 0.014 0.000 0.920 208 Q CA -2.333 53.461 55.803 -0.016 0.000 0.895 208 Q CB 0.024 28.760 28.738 -0.004 0.000 1.220 208 Q HN -0.981 7.149 8.270 -0.007 0.136 0.439 209 P HA -0.131 4.299 4.420 0.017 0.000 0.259 209 P C 0.251 177.587 177.300 0.060 0.000 1.163 209 P CA 0.249 63.370 63.100 0.035 0.000 0.760 209 P CB 0.349 32.074 31.700 0.041 0.000 0.762 210 V N 3.878 123.805 119.914 0.021 0.000 2.332 210 V HA -0.374 3.727 4.120 -0.031 0.000 0.248 210 V C 1.429 177.513 176.094 -0.018 0.000 1.055 210 V CA 3.485 65.777 62.300 -0.013 0.000 1.038 210 V CB -0.661 31.149 31.823 -0.021 0.000 0.651 210 V HN 0.334 8.533 8.190 0.015 0.000 0.450 211 V N -2.563 117.360 119.914 0.015 0.000 2.380 211 V HA -0.360 3.749 4.120 -0.018 0.000 0.251 211 V C 1.594 177.700 176.094 0.019 0.000 1.063 211 V CA 3.035 65.343 62.300 0.012 0.000 1.055 211 V CB -1.829 30.016 31.823 0.037 0.000 0.657 211 V HN -0.109 8.091 8.190 0.026 0.005 0.455 212 Y N 0.574 120.842 120.300 -0.054 0.000 2.184 212 Y HA -0.341 4.184 4.550 -0.041 0.000 0.290 212 Y C 1.558 177.411 175.900 -0.079 0.000 1.129 212 Y CA 3.842 61.911 58.100 -0.052 0.000 1.144 212 Y CB 0.324 38.760 38.460 -0.040 0.000 0.995 212 Y HN -0.730 7.540 8.280 0.178 0.116 0.513 213 L N -1.815 119.390 121.223 -0.029 0.000 2.046 213 L HA -0.555 3.681 4.340 -0.174 0.000 0.208 213 L C 2.098 178.792 176.870 -0.293 0.000 1.077 213 L CA 3.254 57.998 54.840 -0.159 0.000 0.747 213 L CB -0.372 41.620 42.059 -0.112 0.000 0.896 213 L HN -0.152 8.066 8.230 0.089 0.065 0.432 214 K N -0.770 119.459 120.400 -0.286 0.000 2.063 214 K HA -0.437 3.503 4.320 -0.632 0.000 0.208 214 K C 2.420 178.855 176.600 -0.274 0.000 1.048 214 K CA 3.934 59.995 56.287 -0.377 0.000 0.928 214 K CB -0.360 31.994 32.500 -0.242 0.000 0.713 214 K HN 0.748 8.756 8.250 -0.197 0.124 0.442 215 E N -1.683 118.385 120.200 -0.221 0.000 2.153 215 E HA -0.290 3.996 4.350 -0.106 0.000 0.194 215 E C 2.573 179.053 176.600 -0.199 0.000 0.988 215 E CA 3.055 59.347 56.400 -0.179 0.000 0.811 215 E CB -0.242 29.343 29.700 -0.193 0.000 0.746 215 E HN -0.394 7.838 8.360 -0.214 0.000 0.466 216 I N -0.445 119.954 120.570 -0.286 0.000 2.233 216 I HA -0.387 3.676 4.170 -0.178 0.000 0.243 216 I C 1.836 177.872 176.117 -0.135 0.000 1.093 216 I CA 3.680 64.849 61.300 -0.219 0.000 1.380 216 I CB 0.056 37.896 38.000 -0.266 0.000 1.067 216 I HN -0.884 6.996 8.210 -0.363 0.112 0.413 217 L N -1.228 119.878 121.223 -0.195 0.000 2.191 217 L HA -0.437 3.880 4.340 -0.037 0.000 0.212 217 L C 2.640 179.548 176.870 0.063 0.000 1.103 217 L CA 3.095 57.858 54.840 -0.128 0.000 0.769 217 L CB -0.679 41.086 42.059 -0.490 0.000 0.908 217 L HN 0.215 8.277 8.230 -0.280 0.000 0.438 218 K N -1.303 119.106 120.400 0.016 0.000 2.097 218 K HA -0.340 4.191 4.320 0.352 0.000 0.205 218 K C 1.384 178.065 176.600 0.136 0.000 1.050 218 K CA 3.364 59.748 56.287 0.162 0.000 0.938 218 K CB -0.029 32.524 32.500 0.088 0.000 0.718 218 K HN 0.380 8.345 8.250 -0.111 0.219 0.442 219 E N -3.845 116.404 120.200 0.082 0.000 2.076 219 E HA -0.159 4.257 4.350 0.109 0.000 0.190 219 E C 1.924 178.646 176.600 0.203 0.000 0.979 219 E CA 2.414 58.883 56.400 0.115 0.000 0.807 219 E CB 1.017 30.764 29.700 0.078 0.000 0.761 219 E HN -0.740 7.636 8.360 0.028 0.000 0.454 220 I N -10.188 110.465 120.570 0.139 0.000 4.288 220 I HA 0.592 4.875 4.170 0.187 0.000 0.331 220 I C -0.243 175.897 176.117 0.039 0.000 1.322 220 I CA -0.284 61.069 61.300 0.088 0.000 1.149 220 I CB 1.661 39.641 38.000 -0.033 0.000 1.112 220 I HN -0.464 7.794 8.210 0.079 0.000 0.403 221 G N -0.194 108.675 108.800 0.114 0.000 2.543 221 G HA2 0.105 4.290 3.960 0.070 0.000 0.290 221 G HA3 0.105 4.258 3.960 0.358 0.022 0.290 221 G C -1.445 173.621 174.900 0.278 0.000 1.310 221 G CA -0.841 44.389 45.100 0.216 0.000 1.025 221 G HN -0.241 8.008 8.290 0.127 0.118 0.502 222 V N -4.539 115.548 119.914 0.288 0.000 3.165 222 V HA 0.172 4.304 4.120 0.021 0.000 0.309 222 V C -2.049 173.798 176.094 -0.411 0.000 1.267 222 V CA -2.170 60.135 62.300 0.009 0.000 1.067 222 V CB 4.142 35.956 31.823 -0.015 0.000 1.082 222 V HN -0.621 7.890 8.190 0.413 -0.073 0.451 223 Q N 0.002 119.477 119.800 -0.542 0.000 2.421 223 Q HA 0.768 4.584 4.340 -1.219 -0.208 0.280 223 Q C -1.280 174.488 176.000 -0.388 0.000 1.085 223 Q CA -2.033 53.251 55.803 -0.865 0.000 0.807 223 Q CB 4.061 32.193 28.738 -1.011 0.000 1.405 223 Q HN 0.190 8.273 8.270 -0.312 0.000 0.419 224 N N 3.601 122.110 118.700 -0.318 0.000 2.542 224 N HA 0.257 4.917 4.740 -0.133 0.000 0.288 224 N C -1.729 173.705 175.510 -0.127 0.000 1.115 224 N CA 0.041 52.997 53.050 -0.157 0.000 0.924 224 N CB 3.162 41.597 38.487 -0.086 0.000 1.526 224 N HN 0.030 8.164 8.380 -0.411 0.000 0.515 225 V N -2.556 117.306 119.914 -0.087 0.000 2.567 225 V HA 0.202 4.443 4.120 -0.027 -0.137 0.289 225 V C -0.758 175.286 176.094 -0.082 0.000 1.049 225 V CA -1.556 60.720 62.300 -0.039 0.000 0.969 225 V CB 1.259 33.105 31.823 0.039 0.000 0.995 225 V HN 0.005 8.146 8.190 -0.082 0.000 0.471 226 K N 5.294 125.624 120.400 -0.116 0.000 2.149 226 K HA 0.173 4.402 4.320 -0.150 0.000 0.241 226 K C 1.295 177.732 176.600 -0.270 0.000 1.083 226 K CA -1.558 54.629 56.287 -0.167 0.000 0.885 226 K CB 2.003 34.414 32.500 -0.149 0.000 1.374 226 K HN -0.159 8.028 8.250 -0.083 0.014 0.511 227 G N 2.409 111.074 108.800 -0.224 0.000 2.812 227 G HA2 -0.272 3.540 3.960 -0.247 0.000 0.218 227 G HA3 -0.272 3.586 3.960 -0.171 0.000 0.218 227 G C 0.324 175.005 174.900 -0.365 0.000 1.287 227 G CA 2.015 46.967 45.100 -0.247 0.000 0.796 227 G HN 0.289 8.476 8.290 -0.172 0.000 0.649 228 I N -4.041 116.404 120.570 -0.208 0.000 3.616 228 I HA 0.001 4.136 4.170 -0.057 0.000 0.306 228 I C -1.086 175.032 176.117 0.002 0.000 1.232 228 I CA -0.142 61.104 61.300 -0.089 0.000 1.182 228 I CB -0.673 37.321 38.000 -0.011 0.000 1.007 228 I HN -0.571 7.551 8.210 -0.147 0.000 0.479 229 H N -1.626 117.424 119.070 -0.033 0.000 2.827 229 H HA -0.293 4.375 4.556 -0.040 -0.137 0.330 229 H C -1.397 173.913 175.328 -0.030 0.000 1.236 229 H CA 0.811 56.840 56.048 -0.031 0.000 1.165 229 H CB -2.782 26.969 29.762 -0.018 0.000 1.532 229 H HN 0.325 8.081 8.280 -0.517 0.214 0.434 230 K N -0.177 120.224 120.400 0.001 0.000 2.378 230 K HA -0.185 4.149 4.320 0.023 0.000 0.288 230 K C -0.334 176.267 176.600 0.002 0.000 1.057 230 K CA -0.065 56.219 56.287 -0.005 0.000 0.971 230 K CB -0.005 32.459 32.500 -0.059 0.000 0.975 230 K HN -0.151 8.105 8.250 -0.064 -0.044 0.475 231 N N 5.763 124.491 118.700 0.047 0.000 2.405 231 N HA -0.101 4.632 4.740 -0.011 0.000 0.260 231 N C -0.928 174.631 175.510 0.082 0.000 1.152 231 N CA 0.122 53.207 53.050 0.058 0.000 0.948 231 N CB 0.334 38.918 38.487 0.162 0.000 1.111 231 N HN 0.110 8.530 8.380 0.066 0.000 0.485 232 T N -0.291 114.252 114.554 -0.018 0.000 2.861 232 T HA 0.342 4.976 4.350 0.268 -0.123 0.287 232 T C -1.815 172.900 174.700 0.024 0.000 1.003 232 T CA -1.293 60.884 62.100 0.129 0.000 0.977 232 T CB 1.908 70.859 68.868 0.137 0.000 0.996 232 T HN -0.363 7.795 8.240 -0.137 0.000 0.448 233 W N 2.509 123.987 121.300 0.296 0.000 2.706 233 W HA 0.544 5.569 4.660 0.202 -0.244 0.346 233 W C -0.793 175.956 176.519 0.385 0.000 1.071 233 W CA -1.673 55.844 57.345 0.287 0.000 1.206 233 W CB 3.853 33.470 29.460 0.262 0.000 1.413 233 W HN 0.833 9.275 8.180 0.638 0.120 0.542 234 E N -1.582 118.819 120.200 0.336 0.000 2.290 234 E HA 0.394 4.599 4.350 -0.242 0.000 0.274 234 E C -1.129 175.262 176.600 -0.349 0.000 0.889 234 E CA -1.529 54.807 56.400 -0.106 0.000 0.760 234 E CB 4.411 34.036 29.700 -0.125 0.000 1.206 234 E HN -0.164 8.465 8.360 0.309 -0.084 0.419 235 L N 3.669 124.371 121.223 -0.868 0.000 2.530 235 L HA -0.139 4.092 4.340 -0.375 -0.116 0.273 235 L C 0.660 177.313 176.870 -0.361 0.000 1.141 235 L CA 0.296 54.784 54.840 -0.587 0.000 0.905 235 L CB -0.055 41.519 42.059 -0.810 0.000 1.202 235 L HN 0.465 7.710 8.230 -1.641 0.000 0.473 236 K N 7.369 127.640 120.400 -0.215 0.000 2.402 236 K HA -0.059 4.188 4.320 -0.121 0.000 0.279 236 K C -0.550 175.908 176.600 -0.236 0.000 1.082 236 K CA -0.875 55.321 56.287 -0.152 0.000 1.080 236 K CB 0.457 32.940 32.500 -0.029 0.000 0.899 236 K HN 1.036 9.070 8.250 -0.155 0.123 0.469 237 P HA 0.106 4.402 4.420 -0.206 0.000 0.255 237 P C 1.033 178.238 177.300 -0.157 0.000 1.248 237 P CA 0.142 63.135 63.100 -0.178 0.000 0.807 237 P CB 0.227 31.854 31.700 -0.122 0.000 1.150 238 E N 0.913 121.056 120.200 -0.096 0.000 2.070 238 E HA -0.294 4.058 4.350 0.003 0.000 0.197 238 E C 0.307 176.930 176.600 0.039 0.000 1.004 238 E CA 2.995 59.407 56.400 0.021 0.000 0.805 238 E CB -0.527 29.262 29.700 0.149 0.000 0.744 238 E HN 0.649 8.878 8.360 -0.087 0.079 0.451 239 Y N -9.077 111.162 120.300 -0.100 0.000 2.721 239 Y HA 0.192 4.558 4.550 -0.307 0.000 0.251 239 Y C -1.687 174.057 175.900 -0.260 0.000 1.136 239 Y CA -2.965 55.014 58.100 -0.202 0.000 1.142 239 Y CB -0.514 37.912 38.460 -0.057 0.000 1.212 239 Y HN -0.550 7.529 8.280 -0.334 0.000 0.565 240 R N 2.489 122.666 120.500 -0.538 0.000 2.387 240 R HA -0.124 4.021 4.340 -0.325 0.000 0.321 240 R C -0.182 176.005 176.300 -0.189 0.000 1.174 240 R CA 0.552 56.455 56.100 -0.328 0.000 1.002 240 R CB -0.918 29.271 30.300 -0.186 0.000 1.028 240 R HN -0.569 7.327 8.270 -0.439 0.111 0.482 241 H N 2.577 121.677 119.070 0.050 0.000 2.529 241 H HA -0.152 4.425 4.556 0.035 0.000 0.277 241 H C -0.870 174.500 175.328 0.071 0.000 0.999 241 H CA 1.278 57.365 56.048 0.065 0.000 1.256 241 H CB 0.407 30.227 29.762 0.096 0.000 1.402 241 H HN -0.072 8.302 8.280 0.157 0.000 0.566 242 Y N 0.838 121.183 120.300 0.075 0.000 2.353 242 Y HA -0.026 4.521 4.550 -0.005 0.000 0.340 242 Y C -2.244 173.599 175.900 -0.096 0.000 0.972 242 Y CA -0.876 57.225 58.100 0.001 0.000 1.157 242 Y CB -0.080 38.396 38.460 0.026 0.000 1.157 242 Y HN -0.579 7.821 8.280 0.285 0.051 0.495 243 Q N 0.000 119.269 119.800 -0.884 0.000 2.315 243 Q HA 0.000 3.606 4.340 -1.223 0.000 0.214 243 Q CA 0.000 55.272 55.803 -0.885 0.000 1.022 243 Q CB 0.000 28.515 28.738 -0.371 0.000 1.108 243 Q HN 0.000 7.841 8.270 -0.715 0.000 0.481