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 1o4x_1_B DATA FIRST_RESID 206 DATA SEQUENCE DRVKRPMNAF MVWSRGQRRK MAQENPKMHN SEISKRLGAE WKLLSETEKR DATA SEQUENCE PFIDEAKRLR ALHMKEHPDY KYRPRRK 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 206 D HA 0.000 4.653 4.640 0.022 0.000 0.000 206 D C 0.000 176.310 176.300 0.017 0.000 0.000 206 D CA 0.000 54.013 54.000 0.022 0.000 0.000 206 D CB 0.000 40.817 40.800 0.029 0.000 0.000 207 R N 3.874 124.387 120.500 0.023 0.000 2.410 207 R HA 0.291 4.650 4.340 0.031 0.000 0.288 207 R C -0.700 175.617 176.300 0.028 0.000 1.051 207 R CA -0.662 55.459 56.100 0.034 0.000 1.021 207 R CB 1.079 31.408 30.300 0.049 0.000 1.032 207 R HN -0.019 8.266 8.270 0.025 0.000 0.481 208 V N 3.658 123.592 119.914 0.033 0.000 2.461 208 V HA 0.060 4.163 4.120 -0.028 0.000 0.275 208 V C -0.241 175.861 176.094 0.013 0.000 1.047 208 V CA -0.519 61.763 62.300 -0.030 0.000 0.955 208 V CB 0.398 32.089 31.823 -0.220 0.000 0.988 208 V HN 0.225 8.462 8.190 0.078 0.000 0.471 209 K N 6.573 126.959 120.400 -0.023 0.000 2.098 209 K HA 0.178 4.515 4.320 0.029 0.000 0.257 209 K C -0.801 175.680 176.600 -0.198 0.000 0.999 209 K CA -0.444 55.816 56.287 -0.044 0.000 0.924 209 K CB 0.991 33.467 32.500 -0.040 0.000 1.028 209 K HN 0.142 8.390 8.250 -0.003 0.000 0.466 210 R N 1.248 121.662 120.500 -0.143 0.000 2.694 210 R HA -0.006 4.154 4.340 -0.301 0.000 0.268 210 R C -1.672 174.397 176.300 -0.386 0.000 1.061 210 R CA -1.268 54.687 56.100 -0.242 0.000 1.133 210 R CB -0.576 29.646 30.300 -0.129 0.000 1.020 210 R HN 0.097 8.343 8.270 -0.042 0.000 0.475 211 P HA -0.067 4.045 4.420 -0.513 0.000 0.266 211 P C -0.353 176.831 177.300 -0.193 0.000 1.195 211 P CA 0.018 62.881 63.100 -0.395 0.000 0.768 211 P CB 0.327 31.876 31.700 -0.251 0.000 0.838 212 M N 2.857 122.375 119.600 -0.137 0.000 2.219 212 M HA -0.031 4.405 4.480 -0.073 0.000 0.353 212 M C -0.517 175.765 176.300 -0.030 0.000 1.304 212 M CA 0.406 55.664 55.300 -0.071 0.000 1.115 212 M CB 0.573 33.142 32.600 -0.051 0.000 1.664 212 M HN 0.013 8.216 8.290 -0.147 0.000 0.459 213 N N 2.724 121.417 118.700 -0.012 0.000 2.381 213 N HA -0.088 4.666 4.740 0.024 0.000 0.254 213 N C 0.712 176.255 175.510 0.055 0.000 1.264 213 N CA -0.605 52.459 53.050 0.023 0.000 0.942 213 N CB 0.531 39.030 38.487 0.020 0.000 1.190 213 N HN -0.045 8.325 8.380 -0.017 0.000 0.495 214 A N -0.456 122.426 122.820 0.103 0.000 1.958 214 A HA -0.265 4.188 4.320 0.223 0.000 0.221 214 A C 2.033 179.606 177.584 -0.018 0.000 1.178 214 A CA 2.938 55.078 52.037 0.171 0.000 0.642 214 A CB -0.523 18.662 19.000 0.308 0.000 0.816 214 A HN 0.523 8.739 8.150 0.109 0.000 0.453 215 F N -0.458 119.277 119.950 -0.359 0.000 2.187 215 F HA -0.276 3.454 4.527 -1.329 0.000 0.295 215 F C 1.909 177.548 175.800 -0.268 0.000 1.091 215 F CA 3.319 60.882 58.000 -0.728 0.000 1.308 215 F CB 0.516 39.030 39.000 -0.810 0.000 1.030 215 F HN -0.399 8.005 8.300 0.027 -0.088 0.487 216 M N 0.407 119.983 119.600 -0.040 0.000 2.117 216 M HA -0.314 4.094 4.480 -0.120 0.000 0.262 216 M C 2.579 178.788 176.300 -0.151 0.000 1.065 216 M CA 2.443 57.690 55.300 -0.088 0.000 1.114 216 M CB -1.017 31.583 32.600 0.001 0.000 1.361 216 M HN 0.698 9.684 8.290 0.080 -0.649 0.408 217 V N -1.434 118.443 119.914 -0.062 0.000 2.295 217 V HA -0.352 3.750 4.120 -0.029 0.000 0.246 217 V C 2.136 178.215 176.094 -0.026 0.000 1.049 217 V CA 4.668 66.966 62.300 -0.004 0.000 1.024 217 V CB -1.014 30.872 31.823 0.105 0.000 0.648 217 V HN 0.339 8.516 8.190 -0.023 0.000 0.447 218 W N -0.082 121.058 121.300 -0.267 0.000 2.392 218 W HA -0.387 4.147 4.660 -0.211 0.000 0.279 218 W C 1.199 177.410 176.519 -0.513 0.000 1.225 218 W CA 3.776 60.862 57.345 -0.431 0.000 1.233 218 W CB 0.213 29.216 29.460 -0.761 0.000 1.122 218 W HN -0.041 8.167 8.180 0.047 0.000 0.561 219 S N -0.084 115.188 115.700 -0.714 0.000 2.406 219 S HA -0.311 3.362 4.470 -1.329 0.000 0.224 219 S C 2.165 176.429 174.600 -0.560 0.000 1.030 219 S CA 3.218 60.880 58.200 -0.897 0.000 0.958 219 S CB -0.591 62.116 63.200 -0.821 0.000 0.811 219 S HN 0.397 8.153 8.310 -0.544 0.228 0.489 220 R N 3.468 123.749 120.500 -0.365 0.000 2.094 220 R HA -0.389 3.831 4.340 -0.200 0.000 0.239 220 R C 2.114 178.265 176.300 -0.248 0.000 1.137 220 R CA 3.564 59.524 56.100 -0.234 0.000 0.943 220 R CB -0.120 30.093 30.300 -0.145 0.000 0.850 220 R HN 0.291 8.364 8.270 -0.329 0.000 0.433 221 G N -4.095 104.539 108.800 -0.278 0.000 2.426 221 G HA2 -0.135 3.723 3.960 -0.170 0.000 0.214 221 G HA3 -0.135 3.718 3.960 -0.179 0.000 0.214 221 G C 1.091 175.780 174.900 -0.352 0.000 1.156 221 G CA 0.997 45.955 45.100 -0.238 0.000 0.802 221 G HN -0.565 7.553 8.290 -0.287 0.000 0.534 222 Q N 2.043 121.465 119.800 -0.631 0.000 2.083 222 Q HA -0.174 3.869 4.340 -0.495 0.000 0.198 222 Q C 1.804 177.509 176.000 -0.491 0.000 0.969 222 Q CA 2.626 57.997 55.803 -0.721 0.000 0.838 222 Q CB -0.236 27.575 28.738 -1.545 0.000 0.900 222 Q HN -0.385 7.408 8.270 -0.794 0.000 0.436 223 R N -0.907 119.306 120.500 -0.479 0.000 2.091 223 R HA -0.408 3.780 4.340 -0.253 0.000 0.238 223 R C 2.356 178.540 176.300 -0.193 0.000 1.136 223 R CA 3.590 59.519 56.100 -0.286 0.000 0.959 223 R CB -0.035 30.118 30.300 -0.245 0.000 0.856 223 R HN 0.634 8.402 8.270 -0.587 0.150 0.437 224 R N -1.904 118.485 120.500 -0.186 0.000 2.092 224 R HA -0.223 4.056 4.340 -0.103 0.000 0.231 224 R C 1.882 178.113 176.300 -0.115 0.000 1.119 224 R CA 2.442 58.467 56.100 -0.126 0.000 0.970 224 R CB -0.524 29.709 30.300 -0.111 0.000 0.864 224 R HN -0.625 7.512 8.270 -0.221 0.000 0.440 225 K N 0.560 120.876 120.400 -0.141 0.000 2.032 225 K HA -0.316 3.955 4.320 -0.082 0.000 0.209 225 K C 2.355 178.902 176.600 -0.088 0.000 1.048 225 K CA 3.311 59.534 56.287 -0.107 0.000 0.927 225 K CB -0.273 32.153 32.500 -0.123 0.000 0.712 225 K HN -0.518 7.535 8.250 -0.187 0.085 0.441 226 M N -1.475 118.061 119.600 -0.106 0.000 2.229 226 M HA -0.253 4.195 4.480 -0.054 0.000 0.264 226 M C 1.515 177.777 176.300 -0.064 0.000 1.063 226 M CA 1.932 57.187 55.300 -0.074 0.000 1.114 226 M CB -0.228 32.327 32.600 -0.076 0.000 1.387 226 M HN -0.052 8.149 8.290 -0.148 0.000 0.420 227 A N -1.022 121.754 122.820 -0.073 0.000 1.929 227 A HA -0.193 4.270 4.320 -0.059 -0.178 0.216 227 A C 2.188 179.741 177.584 -0.052 0.000 1.176 227 A CA 2.526 54.526 52.037 -0.061 0.000 0.628 227 A CB -0.609 18.354 19.000 -0.061 0.000 0.816 227 A HN -0.174 7.813 8.150 -0.090 0.109 0.444 228 Q N -2.083 117.686 119.800 -0.051 0.000 2.119 228 Q HA -0.306 4.012 4.340 -0.038 0.000 0.201 228 Q C 2.462 178.441 176.000 -0.036 0.000 0.972 228 Q CA 2.610 58.388 55.803 -0.041 0.000 0.847 228 Q CB 0.140 28.854 28.738 -0.040 0.000 0.903 228 Q HN -0.190 8.045 8.270 -0.060 0.000 0.433 229 E N -2.494 117.684 120.200 -0.037 0.000 2.230 229 E HA -0.112 4.223 4.350 -0.025 0.000 0.192 229 E C 0.184 176.764 176.600 -0.033 0.000 0.987 229 E CA 1.192 57.575 56.400 -0.030 0.000 0.841 229 E CB 0.815 30.500 29.700 -0.025 0.000 0.783 229 E HN -0.545 7.778 8.360 -0.043 0.010 0.481 230 N N -2.121 116.554 118.700 -0.041 0.000 2.813 230 N HA 0.380 5.091 4.740 -0.048 0.000 0.282 230 N C -1.566 173.907 175.510 -0.062 0.000 1.748 230 N CA -2.766 50.254 53.050 -0.050 0.000 0.860 230 N CB -0.635 37.823 38.487 -0.048 0.000 1.204 230 N HN 0.208 8.335 8.380 -0.045 0.226 0.490 231 P HA -0.023 4.416 4.420 -0.052 -0.050 0.237 231 P C -0.315 176.943 177.300 -0.069 0.000 1.178 231 P CA 0.892 63.960 63.100 -0.054 0.000 0.766 231 P CB 0.300 31.976 31.700 -0.040 0.000 0.876 232 K N -3.308 117.035 120.400 -0.095 0.000 2.358 232 K HA 0.164 4.419 4.320 -0.108 0.000 0.200 232 K C -0.640 175.790 176.600 -0.284 0.000 1.030 232 K CA -0.931 55.274 56.287 -0.136 0.000 1.097 232 K CB -0.018 32.422 32.500 -0.100 0.000 0.862 232 K HN -0.102 8.030 8.250 -0.088 0.065 0.534 233 M N 0.387 119.841 119.600 -0.243 0.000 2.211 233 M HA -0.066 4.132 4.480 -0.469 0.000 0.356 233 M C -0.703 175.404 176.300 -0.323 0.000 1.216 233 M CA -0.641 54.465 55.300 -0.322 0.000 1.134 233 M CB 0.875 33.390 32.600 -0.142 0.000 1.564 233 M HN -0.920 7.112 8.290 -0.154 0.166 0.463 234 H N 2.844 121.915 119.070 0.002 0.000 2.629 234 H HA 0.086 4.641 4.556 -0.002 0.000 0.357 234 H C 0.823 176.153 175.328 0.003 0.000 1.121 234 H CA -0.109 55.939 56.048 0.001 0.000 1.406 234 H CB 2.220 31.984 29.762 0.004 0.000 1.456 234 H HN 0.130 7.975 8.280 -0.724 0.000 0.579 235 N N 2.240 121.008 118.700 0.113 0.000 2.272 235 N HA -0.326 4.437 4.740 0.038 0.000 0.185 235 N C 1.404 176.960 175.510 0.076 0.000 1.014 235 N CA 3.540 56.628 53.050 0.063 0.000 0.870 235 N CB -0.439 38.073 38.487 0.043 0.000 0.975 235 N HN 0.529 8.982 8.380 0.120 0.000 0.433 236 S N -0.218 115.541 115.700 0.098 0.000 2.382 236 S HA -0.306 4.198 4.470 0.058 0.000 0.228 236 S C 1.747 176.396 174.600 0.081 0.000 1.027 236 S CA 3.906 62.152 58.200 0.076 0.000 0.991 236 S CB -0.615 62.620 63.200 0.059 0.000 0.823 236 S HN 0.243 8.603 8.310 0.129 0.027 0.469 237 E N 1.572 121.834 120.200 0.104 0.000 2.086 237 E HA -0.148 4.247 4.350 0.075 0.000 0.190 237 E C 2.246 178.887 176.600 0.067 0.000 0.975 237 E CA 2.320 58.770 56.400 0.083 0.000 0.813 237 E CB 0.178 29.933 29.700 0.091 0.000 0.768 237 E HN -0.693 7.658 8.360 0.144 0.096 0.457 238 I N 0.676 121.279 120.570 0.055 0.000 2.179 238 I HA -0.564 3.631 4.170 0.043 0.000 0.242 238 I C 1.730 177.895 176.117 0.080 0.000 1.088 238 I CA 4.417 65.745 61.300 0.046 0.000 1.357 238 I CB -0.182 37.826 38.000 0.013 0.000 1.051 238 I HN 0.057 8.300 8.210 0.056 0.000 0.409 239 S N -0.218 115.534 115.700 0.085 0.000 2.402 239 S HA -0.394 4.176 4.470 0.166 0.000 0.233 239 S C 1.717 176.402 174.600 0.141 0.000 1.030 239 S CA 4.187 62.464 58.200 0.128 0.000 1.003 239 S CB -0.490 62.771 63.200 0.100 0.000 0.813 239 S HN 0.355 8.590 8.310 0.071 0.118 0.477 240 K N 1.201 121.662 120.400 0.102 0.000 2.062 240 K HA -0.251 4.119 4.320 0.083 0.000 0.205 240 K C 2.441 179.111 176.600 0.115 0.000 1.051 240 K CA 3.143 59.485 56.287 0.092 0.000 0.941 240 K CB -0.233 32.307 32.500 0.066 0.000 0.719 240 K HN -0.818 7.360 8.250 0.087 0.124 0.440 241 R N -0.416 120.152 120.500 0.115 0.000 2.092 241 R HA -0.251 4.155 4.340 0.110 0.000 0.231 241 R C 2.513 178.933 176.300 0.199 0.000 1.119 241 R CA 3.267 59.442 56.100 0.126 0.000 0.970 241 R CB -0.073 30.283 30.300 0.094 0.000 0.864 241 R HN -0.283 7.972 8.270 0.099 0.074 0.440 242 L N -1.253 120.118 121.223 0.248 0.000 2.046 242 L HA -0.190 4.435 4.340 0.475 0.000 0.208 242 L C 2.410 179.611 176.870 0.553 0.000 1.077 242 L CA 2.811 57.916 54.840 0.441 0.000 0.747 242 L CB -0.573 41.721 42.059 0.391 0.000 0.896 242 L HN 0.616 8.963 8.230 0.195 0.000 0.432 243 G N -2.206 106.840 108.800 0.409 0.000 2.422 243 G HA2 -0.397 3.797 3.960 0.390 0.000 0.218 243 G HA3 -0.397 3.651 3.960 0.146 0.000 0.218 243 G C 0.558 175.602 174.900 0.240 0.000 1.146 243 G CA 2.023 47.301 45.100 0.298 0.000 0.769 243 G HN -0.272 8.211 8.290 0.321 0.000 0.547 244 A N 1.410 124.340 122.820 0.182 0.000 1.902 244 A HA -0.253 4.122 4.320 0.090 0.000 0.217 244 A C 1.617 179.277 177.584 0.126 0.000 1.181 244 A CA 2.804 54.915 52.037 0.123 0.000 0.623 244 A CB -0.791 18.266 19.000 0.095 0.000 0.818 244 A HN -0.363 7.807 8.150 0.182 0.089 0.443 245 E N -1.267 119.044 120.200 0.187 0.000 2.072 245 E HA -0.254 4.154 4.350 0.097 0.000 0.191 245 E C 2.447 179.108 176.600 0.102 0.000 0.985 245 E CA 2.243 58.742 56.400 0.165 0.000 0.801 245 E CB 0.157 30.014 29.700 0.262 0.000 0.750 245 E HN -0.044 8.279 8.360 0.233 0.177 0.452 246 W N 0.042 121.306 121.300 -0.060 0.000 2.342 246 W HA -0.303 3.942 4.660 -0.692 0.000 0.297 246 W C 1.807 178.196 176.519 -0.217 0.000 1.213 246 W CA 3.158 60.288 57.345 -0.358 0.000 1.251 246 W CB 0.211 29.528 29.460 -0.239 0.000 1.136 246 W HN 0.722 9.031 8.180 0.419 0.123 0.526 247 K N -4.846 115.511 120.400 -0.072 0.000 2.439 247 K HA -0.210 3.958 4.320 -0.254 0.000 0.197 247 K C 0.922 177.397 176.600 -0.207 0.000 1.041 247 K CA 2.168 58.359 56.287 -0.160 0.000 0.970 247 K CB -0.232 32.254 32.500 -0.022 0.000 0.773 247 K HN -0.433 7.875 8.250 0.117 0.012 0.479 248 L N -3.412 117.700 121.223 -0.185 0.000 2.567 248 L HA -0.051 4.214 4.340 -0.125 0.000 0.225 248 L C 0.332 177.076 176.870 -0.210 0.000 1.119 248 L CA -0.491 54.261 54.840 -0.148 0.000 0.871 248 L CB 0.352 42.369 42.059 -0.070 0.000 1.036 248 L HN -0.442 7.509 8.230 -0.150 0.189 0.459 249 L N -0.716 120.290 121.223 -0.362 0.000 2.452 249 L HA -0.027 4.171 4.340 -0.237 0.000 0.267 249 L C 0.244 176.919 176.870 -0.326 0.000 1.188 249 L CA 0.031 54.645 54.840 -0.375 0.000 0.821 249 L CB 0.682 42.356 42.059 -0.642 0.000 1.102 249 L HN -0.830 6.956 8.230 -0.482 0.155 0.470 250 S N 0.986 116.557 115.700 -0.215 0.000 2.669 250 S HA 0.025 4.397 4.470 -0.163 0.000 0.270 250 S C 0.623 175.122 174.600 -0.170 0.000 1.225 250 S CA -1.327 56.775 58.200 -0.163 0.000 0.991 250 S CB 1.783 64.925 63.200 -0.097 0.000 0.987 250 S HN 0.013 8.220 8.310 -0.171 0.000 0.552 251 E N 1.080 121.207 120.200 -0.123 0.000 2.106 251 E HA -0.284 3.992 4.350 -0.123 0.000 0.192 251 E C 1.767 178.334 176.600 -0.055 0.000 0.984 251 E CA 3.581 59.925 56.400 -0.094 0.000 0.806 251 E CB -0.389 29.274 29.700 -0.061 0.000 0.750 251 E HN 0.749 9.047 8.360 -0.104 0.000 0.458 252 T N 0.097 114.625 114.554 -0.045 0.000 2.746 252 T HA -0.300 4.042 4.350 -0.015 0.000 0.267 252 T C 1.344 176.039 174.700 -0.008 0.000 1.039 252 T CA 3.639 65.726 62.100 -0.022 0.000 1.142 252 T CB -0.338 68.518 68.868 -0.021 0.000 0.866 252 T HN -0.168 8.041 8.240 -0.052 0.000 0.444 253 E N -1.000 119.189 120.200 -0.018 0.000 2.107 253 E HA -0.159 4.225 4.350 0.056 0.000 0.191 253 E C 1.343 178.005 176.600 0.104 0.000 0.982 253 E CA 2.383 58.802 56.400 0.032 0.000 0.809 253 E CB 0.301 29.999 29.700 -0.003 0.000 0.756 253 E HN -0.653 7.679 8.360 -0.047 0.000 0.459 254 K N -1.533 118.858 120.400 -0.014 0.000 2.228 254 K HA -0.186 4.238 4.320 0.174 0.000 0.202 254 K C 2.177 178.886 176.600 0.183 0.000 1.051 254 K CA 2.305 58.612 56.287 0.033 0.000 0.960 254 K CB 0.016 32.356 32.500 -0.265 0.000 0.743 254 K HN 0.021 8.027 8.250 -0.097 0.186 0.458 255 R N -0.357 120.190 120.500 0.078 0.000 2.115 255 R HA -0.301 4.083 4.340 0.073 0.000 0.239 255 R C -1.014 175.322 176.300 0.060 0.000 1.133 255 R CA 5.656 61.794 56.100 0.064 0.000 0.935 255 R CB -2.421 27.891 30.300 0.020 0.000 0.853 255 R HN 0.432 8.499 8.270 0.028 0.220 0.433 256 P HA -0.190 4.162 4.420 -0.114 0.000 0.217 256 P C 1.391 178.562 177.300 -0.215 0.000 1.148 256 P CA 2.740 65.741 63.100 -0.165 0.000 0.828 256 P CB -0.482 31.030 31.700 -0.313 0.000 0.783 257 F N -3.893 116.134 119.950 0.128 0.000 2.335 257 F HA -0.032 4.595 4.527 0.166 0.000 0.296 257 F C 2.347 178.243 175.800 0.160 0.000 1.091 257 F CA 3.061 61.174 58.000 0.188 0.000 1.399 257 F CB -0.027 39.170 39.000 0.328 0.000 1.067 257 F HN -0.496 7.817 8.300 0.248 0.136 0.520 258 I N 1.127 121.880 120.570 0.305 0.000 2.286 258 I HA -0.620 3.689 4.170 0.230 0.000 0.245 258 I C 1.497 177.689 176.117 0.125 0.000 1.104 258 I CA 4.464 65.888 61.300 0.207 0.000 1.397 258 I CB -0.402 37.698 38.000 0.166 0.000 1.072 258 I HN -0.010 8.276 8.210 0.296 0.101 0.417 259 D N -0.584 119.866 120.400 0.083 0.000 2.123 259 D HA -0.349 4.320 4.640 0.048 0.000 0.196 259 D C 2.429 178.756 176.300 0.045 0.000 0.992 259 D CA 3.876 57.904 54.000 0.047 0.000 0.833 259 D CB -0.804 40.005 40.800 0.016 0.000 0.954 259 D HN 0.154 8.572 8.370 0.080 0.000 0.455 260 E N 0.068 120.296 120.200 0.047 0.000 2.077 260 E HA -0.327 4.038 4.350 0.025 0.000 0.193 260 E C 1.868 178.508 176.600 0.068 0.000 0.989 260 E CA 3.040 59.467 56.400 0.045 0.000 0.800 260 E CB -0.117 29.610 29.700 0.044 0.000 0.746 260 E HN -0.691 7.697 8.360 0.046 0.000 0.452 261 A N -0.324 122.556 122.820 0.099 0.000 1.933 261 A HA -0.270 4.090 4.320 0.065 0.000 0.218 261 A C 2.213 179.833 177.584 0.060 0.000 1.175 261 A CA 3.189 55.274 52.037 0.081 0.000 0.628 261 A CB -0.514 18.548 19.000 0.103 0.000 0.814 261 A HN -0.216 8.014 8.150 0.134 0.000 0.444 262 K N -1.653 118.785 120.400 0.063 0.000 2.057 262 K HA -0.366 3.985 4.320 0.052 0.000 0.207 262 K C 2.584 179.212 176.600 0.046 0.000 1.049 262 K CA 3.555 59.874 56.287 0.052 0.000 0.931 262 K CB -0.184 32.346 32.500 0.050 0.000 0.714 262 K HN 0.122 8.327 8.250 0.074 0.089 0.440 263 R N -0.586 119.939 120.500 0.041 0.000 2.075 263 R HA -0.270 4.089 4.340 0.033 0.000 0.232 263 R C 2.516 178.841 176.300 0.041 0.000 1.126 263 R CA 3.382 59.502 56.100 0.035 0.000 0.963 263 R CB -0.101 30.214 30.300 0.025 0.000 0.858 263 R HN 0.135 8.237 8.270 0.042 0.193 0.435 264 L N -0.990 120.259 121.223 0.043 0.000 2.083 264 L HA -0.384 3.985 4.340 0.049 0.000 0.209 264 L C 2.437 179.349 176.870 0.069 0.000 1.083 264 L CA 3.246 58.113 54.840 0.046 0.000 0.752 264 L CB -0.722 41.353 42.059 0.026 0.000 0.899 264 L HN 0.632 8.707 8.230 0.042 0.180 0.433 265 R N -1.784 118.752 120.500 0.059 0.000 2.075 265 R HA -0.405 3.988 4.340 0.088 0.000 0.232 265 R C 2.467 178.832 176.300 0.109 0.000 1.126 265 R CA 3.709 59.859 56.100 0.082 0.000 0.963 265 R CB -0.320 30.014 30.300 0.058 0.000 0.858 265 R HN 0.260 8.360 8.270 0.048 0.199 0.435 266 A N 0.203 123.068 122.820 0.075 0.000 1.873 266 A HA -0.202 4.157 4.320 0.065 0.000 0.215 266 A C 1.839 179.455 177.584 0.054 0.000 1.186 266 A CA 2.925 54.999 52.037 0.061 0.000 0.616 266 A CB -0.364 18.661 19.000 0.042 0.000 0.823 266 A HN 0.015 8.127 8.150 0.062 0.075 0.442 267 L N -1.928 119.327 121.223 0.053 0.000 2.083 267 L HA -0.380 3.966 4.340 0.011 0.000 0.209 267 L C 1.459 178.352 176.870 0.039 0.000 1.083 267 L CA 2.896 57.756 54.840 0.034 0.000 0.752 267 L CB -0.291 41.788 42.059 0.034 0.000 0.899 267 L HN 0.366 8.519 8.230 0.056 0.111 0.433 268 H N -0.448 118.616 119.070 -0.011 0.000 2.387 268 H HA -0.313 4.230 4.556 -0.022 0.000 0.299 268 H C 1.968 177.299 175.328 0.004 0.000 1.090 268 H CA 3.605 59.644 56.048 -0.015 0.000 1.332 268 H CB 0.056 29.801 29.762 -0.029 0.000 1.386 268 H HN 0.206 8.393 8.280 0.175 0.198 0.516 269 M N -0.679 118.940 119.600 0.032 0.000 2.296 269 M HA -0.309 4.181 4.480 0.017 0.000 0.265 269 M C 1.337 177.613 176.300 -0.040 0.000 1.064 269 M CA 3.348 58.657 55.300 0.014 0.000 1.109 269 M CB -0.153 32.494 32.600 0.077 0.000 1.396 269 M HN -0.027 8.241 8.290 0.118 0.093 0.430 270 K N -0.999 119.368 120.400 -0.055 0.000 2.103 270 K HA -0.264 4.030 4.320 -0.044 0.000 0.204 270 K C 1.985 178.496 176.600 -0.148 0.000 1.052 270 K CA 2.671 58.916 56.287 -0.070 0.000 0.945 270 K CB -0.082 32.390 32.500 -0.047 0.000 0.722 270 K HN -0.411 7.675 8.250 -0.034 0.144 0.443 271 E N -2.908 117.143 120.200 -0.247 0.000 2.072 271 E HA -0.210 3.927 4.350 -0.354 0.000 0.191 271 E C 0.724 176.906 176.600 -0.696 0.000 0.985 271 E CA 2.001 58.124 56.400 -0.461 0.000 0.801 271 E CB 0.957 30.338 29.700 -0.532 0.000 0.750 271 E HN -0.575 7.564 8.360 -0.220 0.089 0.452 272 H N -2.384 116.572 119.070 -0.189 0.000 2.423 272 H HA 0.413 4.945 4.556 -0.041 0.000 0.237 272 H C -1.599 173.723 175.328 -0.010 0.000 1.391 272 H CA -3.487 52.507 56.048 -0.090 0.000 1.453 272 H CB -0.485 29.211 29.762 -0.109 0.000 1.484 272 H HN -0.471 7.613 8.280 -0.327 0.000 0.505 273 P HA -0.039 4.531 4.420 0.067 -0.110 0.225 273 P C -0.617 176.746 177.300 0.104 0.000 1.148 273 P CA 1.405 64.547 63.100 0.071 0.000 0.779 273 P CB 0.414 32.134 31.700 0.033 0.000 0.780 274 D N -4.972 115.506 120.400 0.130 0.000 2.395 274 D HA 0.015 4.702 4.640 0.077 0.000 0.213 274 D C -0.814 175.559 176.300 0.121 0.000 1.110 274 D CA -0.492 53.570 54.000 0.103 0.000 0.835 274 D CB -0.076 40.769 40.800 0.074 0.000 0.965 274 D HN -0.052 8.355 8.370 0.153 0.055 0.505 275 Y N 1.864 122.206 120.300 0.071 0.000 2.597 275 Y HA -0.276 4.296 4.550 0.036 0.000 0.336 275 Y C -0.742 175.209 175.900 0.084 0.000 1.216 275 Y CA 1.225 59.366 58.100 0.068 0.000 1.463 275 Y CB 0.695 39.210 38.460 0.092 0.000 1.303 275 Y HN -0.640 7.650 8.280 0.314 0.178 0.576 276 K N 8.364 128.278 120.400 -0.810 0.000 2.427 276 K HA 0.214 4.439 4.320 -0.158 0.000 0.252 276 K C -2.133 174.105 176.600 -0.603 0.000 0.931 276 K CA -1.671 54.344 56.287 -0.454 0.000 0.793 276 K CB 2.201 34.557 32.500 -0.241 0.000 1.211 276 K HN 0.010 7.535 8.250 -1.210 0.000 0.426 277 Y N 3.809 123.949 120.300 -0.267 0.000 2.480 277 Y HA -0.095 4.400 4.550 -0.091 0.000 0.341 277 Y C -0.186 175.653 175.900 -0.103 0.000 1.031 277 Y CA -0.154 57.887 58.100 -0.098 0.000 1.295 277 Y CB 0.160 38.657 38.460 0.062 0.000 1.162 277 Y HN 0.231 8.573 8.280 0.104 0.000 0.523 278 R N 8.882 129.063 120.500 -0.532 0.000 2.513 278 R HA 0.405 4.440 4.340 -0.509 0.000 0.283 278 R C -2.591 173.398 176.300 -0.519 0.000 1.535 278 R CA -2.922 52.880 56.100 -0.497 0.000 1.315 278 R CB 0.154 30.293 30.300 -0.269 0.000 1.163 278 R HN 0.186 8.282 8.270 -0.289 0.000 0.573 279 P HA 0.040 4.316 4.420 -0.240 0.000 0.272 279 P C -0.835 176.357 177.300 -0.181 0.000 1.223 279 P CA -0.633 62.235 63.100 -0.386 0.000 0.784 279 P CB 0.614 32.119 31.700 -0.325 0.000 0.923 280 R N 1.688 122.137 120.500 -0.084 0.000 2.265 280 R HA 0.087 4.386 4.340 -0.070 0.000 0.314 280 R C -0.360 175.917 176.300 -0.039 0.000 1.053 280 R CA -0.380 55.686 56.100 -0.055 0.000 0.931 280 R CB 0.714 30.998 30.300 -0.027 0.000 1.024 280 R HN 0.200 8.442 8.270 -0.046 0.000 0.457 281 R N 3.802 124.277 120.500 -0.041 0.000 2.357 281 R HA 0.075 4.402 4.340 -0.022 0.000 0.296 281 R C -0.019 176.271 176.300 -0.017 0.000 1.052 281 R CA -0.023 56.061 56.100 -0.027 0.000 0.988 281 R CB 0.818 31.100 30.300 -0.031 0.000 1.025 281 R HN 0.334 8.575 8.270 -0.050 0.000 0.469 282 K N 0.000 120.394 120.400 -0.010 0.000 0.000 282 K HA 0.000 4.315 4.320 -0.008 0.000 0.000 282 K CA 0.000 56.283 56.287 -0.007 0.000 0.000 282 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 282 K HN 0.000 8.245 8.250 -0.008 0.000 0.000